REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2e4x_1_B DATA FIRST_RESID 28 DATA SEQUENCE FMRREIKIEG DLVLGGLFPI NEKGTGTEEc GRINEDRGIQ RLEAMLFAID DATA SEQUENCE EINKDNYLLP GVKLGVHILD TcSRDTYALE QSLEFVRASL XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX IPLLIAGVIG GSYSSVSIQV ANLLRLFQIP QISYASTSAK DATA SEQUENCE LSDKSRYDYF ARTVPPDFYQ AKAMAEILRF FNWTYVSTVA SEGDYGETGI DATA SEQUENCE EAFEQEARLR NIcIATAEKV GRSNIRKSYD SVIRELLQKP NARVVVLFMR DATA SEQUENCE SDDSRELIAA ANRVNASFTW VASDGWGAQE SIVKGSEHVA YGAITLELAS DATA SEQUENCE HPVRQFDRYF QSLNPYNNHR NPWFRDFWEQ KFQcSLQNKR NHRQVcDKHL DATA SEQUENCE AIDSSNYEQE SKIMFVVNAV YAMAHALHKM QRTLcPQTTK LcDAMKILDG DATA SEQUENCE KKLYKEYLLK IQFTAPFNPN KGADSIVKFD TFGDGMGRYN VFNLQQTGGK DATA SEQUENCE YSYLKVGHWA ETLSLDVDSI HWSRNSVPTS QcSDPcAPNE MKNMQPGDVc DATA SEQUENCE cWIcIPcEPY EYLVDEFTcM DcGPGQWPTA DLSGcYNLPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 28 F HA 0.000 nan 4.527 nan 0.000 0.279 28 F C 0.000 175.819 175.800 0.032 0.000 0.967 28 F CA 0.000 58.018 58.000 0.030 0.000 1.383 28 F CB 0.000 39.013 39.000 0.022 0.000 1.145 29 M N 2.637 122.243 119.600 0.011 0.000 2.080 29 M HA 0.464 5.105 4.480 0.268 0.000 0.350 29 M C -0.527 175.774 176.300 0.001 0.000 1.143 29 M CA -0.010 55.227 55.300 -0.105 0.000 1.064 29 M CB 1.295 33.874 32.600 -0.035 0.000 1.429 29 M HN 0.153 nan 8.290 nan 0.000 0.418 30 R N 3.754 124.249 120.500 -0.007 0.000 2.233 30 R HA 0.418 4.919 4.340 0.268 0.000 0.334 30 R C -0.618 175.718 176.300 0.061 0.000 1.037 30 R CA -0.349 55.803 56.100 0.086 0.000 0.920 30 R CB 0.692 31.048 30.300 0.093 0.000 1.137 30 R HN 0.847 nan 8.270 nan 0.000 0.492 31 R N 2.295 122.830 120.500 0.058 0.000 2.738 31 R HA 0.063 4.563 4.340 0.268 0.000 0.268 31 R C -0.196 176.137 176.300 0.054 0.000 1.062 31 R CA 0.332 56.351 56.100 -0.134 0.000 1.158 31 R CB 0.592 30.520 30.300 -0.620 0.000 1.046 31 R HN 0.719 nan 8.270 nan 0.000 0.493 32 E N 0.324 120.469 120.200 -0.093 0.000 2.403 32 E HA 0.273 4.784 4.350 0.268 0.000 0.280 32 E C -1.383 175.301 176.600 0.139 0.000 1.101 32 E CA -0.768 55.771 56.400 0.233 0.000 0.856 32 E CB 0.803 30.678 29.700 0.292 0.000 1.303 32 E HN 0.335 nan 8.360 nan 0.000 0.441 33 I N 1.066 121.830 120.570 0.323 0.000 2.378 33 I HA 0.397 4.728 4.170 0.268 0.000 0.291 33 I C -0.595 175.673 176.117 0.251 0.000 0.992 33 I CA -0.792 60.653 61.300 0.241 0.000 1.154 33 I CB 1.548 39.727 38.000 0.299 0.000 1.315 33 I HN 0.356 nan 8.210 nan 0.000 0.448 34 K N 7.215 127.688 120.400 0.123 0.000 2.616 34 K HA 0.524 5.005 4.320 0.268 0.000 0.241 34 K C -1.361 175.255 176.600 0.026 0.000 0.961 34 K CA -0.590 55.721 56.287 0.040 0.000 0.942 34 K CB 1.605 34.063 32.500 -0.070 0.000 1.153 34 K HN 0.374 nan 8.250 nan 0.000 0.452 35 I N 3.193 123.790 120.570 0.045 0.000 2.389 35 I HA 0.228 4.559 4.170 0.268 0.000 0.288 35 I C 0.525 176.652 176.117 0.016 0.000 0.999 35 I CA -0.755 60.565 61.300 0.032 0.000 1.129 35 I CB 1.444 39.474 38.000 0.050 0.000 1.288 35 I HN 0.511 nan 8.210 nan 0.000 0.444 36 E N 3.947 124.147 120.200 0.000 0.000 2.390 36 E HA 0.576 5.087 4.350 0.268 0.000 0.261 36 E C 0.277 176.877 176.600 -0.001 0.000 1.076 36 E CA -0.263 56.133 56.400 -0.006 0.000 0.905 36 E CB 1.524 31.217 29.700 -0.012 0.000 0.984 36 E HN 0.839 nan 8.360 nan 0.000 0.427 37 G N 0.762 109.560 108.800 -0.003 0.000 2.600 37 G HA2 0.070 4.191 3.960 0.268 0.000 0.293 37 G HA3 0.070 4.191 3.960 0.268 0.000 0.293 37 G C -0.335 174.561 174.900 -0.008 0.000 1.408 37 G CA -0.536 44.561 45.100 -0.005 0.000 0.782 37 G HN 0.391 nan 8.290 nan 0.000 0.482 38 D N -1.089 119.305 120.400 -0.011 0.000 2.183 38 D HA 0.020 4.821 4.640 0.268 0.000 0.203 38 D C 0.350 176.644 176.300 -0.010 0.000 0.969 38 D CA 1.172 55.166 54.000 -0.011 0.000 0.842 38 D CB 0.322 41.114 40.800 -0.014 0.000 0.957 38 D HN -0.023 nan 8.370 nan 0.000 0.484 39 L N 0.300 121.515 121.223 -0.012 0.000 2.408 39 L HA 0.335 4.836 4.340 0.268 0.000 0.268 39 L C -0.744 176.119 176.870 -0.011 0.000 0.986 39 L CA -0.933 53.899 54.840 -0.013 0.000 0.820 39 L CB 2.627 44.673 42.059 -0.021 0.000 1.303 39 L HN -0.341 nan 8.230 nan 0.000 0.411 40 V N 4.293 124.203 119.914 -0.007 0.000 2.540 40 V HA 0.525 4.806 4.120 0.268 0.000 0.302 40 V C -0.281 175.803 176.094 -0.017 0.000 1.035 40 V CA -0.688 61.614 62.300 0.003 0.000 0.873 40 V CB 1.998 33.838 31.823 0.027 0.000 0.992 40 V HN 0.475 nan 8.190 nan 0.000 0.428 41 L N 3.906 125.122 121.223 -0.012 0.000 2.295 41 L HA 0.683 5.184 4.340 0.268 0.000 0.285 41 L C 0.900 177.734 176.870 -0.060 0.000 1.035 41 L CA -0.311 54.497 54.840 -0.052 0.000 0.806 41 L CB 1.580 43.624 42.059 -0.025 0.000 1.214 41 L HN 0.785 nan 8.230 nan 0.000 0.426 42 G N 1.298 109.937 108.800 -0.268 0.000 2.507 42 G HA2 0.599 4.720 3.960 0.268 0.000 0.271 42 G HA3 0.599 4.720 3.960 0.268 0.000 0.271 42 G C -0.360 174.444 174.900 -0.160 0.000 1.189 42 G CA -0.260 44.563 45.100 -0.462 0.000 0.859 42 G HN 0.746 nan 8.290 nan 0.000 0.542 43 G N -0.725 108.147 108.800 0.121 0.000 2.682 43 G HA2 0.574 4.694 3.960 0.268 0.000 0.300 43 G HA3 0.574 4.694 3.960 0.268 0.000 0.300 43 G C -1.289 173.723 174.900 0.186 0.000 1.391 43 G CA -0.673 44.533 45.100 0.178 0.000 0.990 43 G HN 0.623 nan 8.290 nan 0.000 0.501 44 L N 1.072 122.192 121.223 -0.171 0.000 2.406 44 L HA 0.654 5.155 4.340 0.268 0.000 0.272 44 L C -1.316 175.272 176.870 -0.471 0.000 0.980 44 L CA -0.593 54.178 54.840 -0.115 0.000 0.831 44 L CB 1.885 43.936 42.059 -0.013 0.000 1.253 44 L HN 0.433 nan 8.230 nan 0.000 0.406 45 F N 3.057 123.080 119.950 0.120 0.000 2.591 45 F HA 0.400 5.088 4.527 0.268 0.000 0.309 45 F C -2.162 173.637 175.800 -0.002 0.000 1.098 45 F CA -1.751 56.304 58.000 0.093 0.000 0.937 45 F CB 2.279 41.284 39.000 0.009 0.000 1.250 45 F HN 0.255 nan 8.300 nan 0.000 0.447 46 P HA 0.103 nan 4.420 nan 0.000 0.230 46 P C 0.829 178.144 177.300 0.024 0.000 1.791 46 P CA 0.123 63.294 63.100 0.118 0.000 1.020 46 P CB -0.156 31.684 31.700 0.235 0.000 1.977 47 I N -0.512 119.990 120.570 -0.114 0.000 2.208 47 I HA -0.132 4.199 4.170 0.268 0.000 0.245 47 I C 1.128 177.144 176.117 -0.168 0.000 1.097 47 I CA 1.281 62.422 61.300 -0.266 0.000 1.363 47 I CB -1.017 36.512 38.000 -0.785 0.000 1.051 47 I HN 0.251 nan 8.210 nan 0.000 0.413 48 N N 0.945 119.552 118.700 -0.156 0.000 2.430 48 N HA 0.208 5.108 4.740 0.268 0.000 0.298 48 N C -0.133 175.343 175.510 -0.055 0.000 1.130 48 N CA -0.422 52.581 53.050 -0.080 0.000 0.894 48 N CB 2.047 40.487 38.487 -0.079 0.000 1.209 48 N HN 0.016 nan 8.380 nan 0.000 0.503 49 E N 0.646 120.827 120.200 -0.032 0.000 2.371 49 E HA 0.063 4.574 4.350 0.268 0.000 0.257 49 E C -0.332 176.223 176.600 -0.076 0.000 1.134 49 E CA -0.352 56.030 56.400 -0.030 0.000 0.919 49 E CB 0.664 30.354 29.700 -0.017 0.000 1.025 49 E HN 0.264 nan 8.360 nan 0.000 0.438 50 K N 1.118 121.462 120.400 -0.094 0.000 2.447 50 K HA 0.129 4.610 4.320 0.268 0.000 0.281 50 K C -0.046 176.503 176.600 -0.085 0.000 1.031 50 K CA 0.197 56.413 56.287 -0.118 0.000 1.019 50 K CB 0.113 32.535 32.500 -0.130 0.000 0.918 50 K HN 0.603 nan 8.250 nan 0.000 0.476 51 G N 2.715 111.462 108.800 -0.089 0.000 2.441 51 G HA2 0.062 4.183 3.960 0.268 0.000 0.243 51 G HA3 0.062 4.183 3.960 0.268 0.000 0.243 51 G C -0.198 174.679 174.900 -0.039 0.000 1.281 51 G CA -0.448 44.618 45.100 -0.055 0.000 0.854 51 G HN 0.732 nan 8.290 nan 0.000 0.560 52 T N -0.022 114.517 114.554 -0.025 0.000 2.845 52 T HA 0.599 5.110 4.350 0.268 0.000 0.288 52 T C 1.326 176.022 174.700 -0.007 0.000 0.980 52 T CA 0.537 62.626 62.100 -0.018 0.000 1.071 52 T CB 1.334 70.191 68.868 -0.017 0.000 0.941 52 T HN 2.154 nan 8.240 nan 0.000 0.487 53 G N 3.236 112.034 108.800 -0.004 0.000 2.574 53 G HA2 -0.409 3.712 3.960 0.268 0.000 0.301 53 G HA3 -0.409 3.712 3.960 0.268 0.000 0.301 53 G C 1.191 176.095 174.900 0.006 0.000 1.166 53 G CA 1.589 46.691 45.100 0.003 0.000 0.971 53 G HN 1.792 nan 8.290 nan 0.000 0.542 54 T N 0.333 114.893 114.554 0.010 0.000 2.978 54 T HA 0.253 4.763 4.350 0.268 0.000 0.262 54 T C 1.113 175.825 174.700 0.021 0.000 1.063 54 T CA 1.443 63.553 62.100 0.016 0.000 1.140 54 T CB -0.328 68.551 68.868 0.018 0.000 0.886 54 T HN 1.129 nan 8.240 nan 0.000 0.470 55 E N 1.461 121.670 120.200 0.016 0.000 2.360 55 E HA 0.185 4.696 4.350 0.268 0.000 0.269 55 E C 0.333 176.934 176.600 0.002 0.000 1.022 55 E CA -0.371 56.039 56.400 0.017 0.000 0.887 55 E CB 0.955 30.664 29.700 0.015 0.000 0.990 55 E HN 0.414 nan 8.360 nan 0.000 0.426 56 E N 1.662 121.865 120.200 0.005 0.000 2.086 56 E HA -0.011 4.500 4.350 0.268 0.000 0.190 56 E C -0.111 176.400 176.600 -0.148 0.000 0.975 56 E CA 0.617 56.994 56.400 -0.039 0.000 0.813 56 E CB 0.253 29.975 29.700 0.036 0.000 0.768 56 E HN 0.499 nan 8.360 nan 0.000 0.457 57 c N 0.513 119.035 118.600 -0.129 0.000 2.417 57 c HA 0.659 5.390 4.570 0.268 0.000 0.324 57 c C 0.963 175.020 174.090 -0.055 0.000 1.240 57 c CA -0.946 55.296 56.329 -0.145 0.000 1.632 57 c CB 1.020 43.436 42.510 -0.157 0.000 2.241 57 c HN 0.443 nan 8.230 nan 0.000 0.499 58 G N 1.883 110.653 108.800 -0.050 0.000 3.392 58 G HA2 0.437 4.558 3.960 0.268 0.000 0.188 58 G HA3 0.437 4.558 3.960 0.268 0.000 0.188 58 G C -0.188 174.716 174.900 0.007 0.000 1.485 58 G CA -0.564 44.526 45.100 -0.017 0.000 0.943 58 G HN 0.742 nan 8.290 nan 0.000 0.627 59 R N -0.501 120.002 120.500 0.006 0.000 2.637 59 R HA 0.285 4.786 4.340 0.268 0.000 0.269 59 R C -0.140 176.180 176.300 0.033 0.000 1.089 59 R CA -0.619 55.495 56.100 0.023 0.000 1.177 59 R CB 0.661 30.966 30.300 0.009 0.000 1.091 59 R HN 0.158 nan 8.270 nan 0.000 0.540 60 I N 2.216 122.824 120.570 0.062 0.000 2.556 60 I HA -0.079 4.252 4.170 0.268 0.000 0.284 60 I C 0.447 176.610 176.117 0.076 0.000 1.114 60 I CA 0.044 61.396 61.300 0.088 0.000 1.418 60 I CB 0.271 38.371 38.000 0.166 0.000 1.394 60 I HN 0.516 nan 8.210 nan 0.000 0.552 61 N N 6.695 125.427 118.700 0.054 0.000 2.602 61 N HA 0.073 4.974 4.740 0.268 0.000 0.238 61 N C 1.029 176.583 175.510 0.074 0.000 1.084 61 N CA -0.112 52.969 53.050 0.052 0.000 0.952 61 N CB 0.463 38.973 38.487 0.038 0.000 1.244 61 N HN 0.457 nan 8.380 nan 0.000 0.512 62 E N 1.487 121.774 120.200 0.144 0.000 2.048 62 E HA -0.237 4.274 4.350 0.268 0.000 0.202 62 E C 0.221 176.895 176.600 0.124 0.000 1.021 62 E CA 1.668 58.223 56.400 0.258 0.000 0.825 62 E CB 0.153 30.066 29.700 0.355 0.000 0.756 62 E HN 0.548 nan 8.360 nan 0.000 0.454 63 D N -0.013 120.442 120.400 0.091 0.000 2.107 63 D HA -0.015 4.786 4.640 0.268 0.000 0.204 63 D C 1.816 178.103 176.300 -0.021 0.000 0.978 63 D CA 0.844 54.866 54.000 0.037 0.000 0.852 63 D CB -0.099 40.726 40.800 0.041 0.000 1.008 63 D HN -0.011 nan 8.370 nan 0.000 0.458 64 R N 0.166 120.660 120.500 -0.009 0.000 2.323 64 R HA 0.175 4.676 4.340 0.268 0.000 0.198 64 R C 1.451 177.761 176.300 0.018 0.000 0.988 64 R CA 0.506 56.602 56.100 -0.007 0.000 1.041 64 R CB 0.220 30.507 30.300 -0.023 0.000 0.926 64 R HN 0.148 nan 8.270 nan 0.000 0.476 65 G N 0.695 109.487 108.800 -0.014 0.000 2.534 65 G HA2 -0.007 4.114 3.960 0.268 0.000 0.220 65 G HA3 -0.007 4.114 3.960 0.268 0.000 0.220 65 G C 1.158 175.975 174.900 -0.138 0.000 1.699 65 G CA -0.334 44.746 45.100 -0.033 0.000 0.769 65 G HN -0.061 nan 8.290 nan 0.000 0.632 66 I N 1.287 121.759 120.570 -0.163 0.000 2.163 66 I HA -0.182 4.149 4.170 0.268 0.000 0.243 66 I C 2.856 178.839 176.117 -0.223 0.000 1.085 66 I CA 1.391 62.553 61.300 -0.231 0.000 1.347 66 I CB -1.052 36.631 38.000 -0.528 0.000 1.044 66 I HN 0.335 nan 8.210 nan 0.000 0.408 67 Q N 0.140 119.776 119.800 -0.273 0.000 2.061 67 Q HA -0.224 4.277 4.340 0.268 0.000 0.204 67 Q C 2.387 178.218 176.000 -0.281 0.000 0.984 67 Q CA 1.688 57.272 55.803 -0.366 0.000 0.846 67 Q CB -0.109 28.435 28.738 -0.324 0.000 0.902 67 Q HN 0.470 nan 8.270 nan 0.000 0.421 68 R N 0.164 120.486 120.500 -0.297 0.000 2.148 68 R HA -0.060 4.441 4.340 0.268 0.000 0.227 68 R C 2.333 178.179 176.300 -0.757 0.000 1.103 68 R CA 0.624 56.489 56.100 -0.392 0.000 0.983 68 R CB -0.206 29.980 30.300 -0.189 0.000 0.874 68 R HN 0.303 nan 8.270 nan 0.000 0.451 69 L N 0.933 121.649 121.223 -0.844 0.000 2.044 69 L HA -0.137 4.364 4.340 0.268 0.000 0.205 69 L C 1.840 178.454 176.870 -0.426 0.000 1.075 69 L CA 1.533 55.731 54.840 -1.069 0.000 0.747 69 L CB -0.117 41.601 42.059 -0.569 0.000 0.903 69 L HN 0.154 nan 8.230 nan 0.000 0.435 70 E N 0.307 120.439 120.200 -0.112 0.000 2.204 70 E HA -0.180 4.331 4.350 0.268 0.000 0.195 70 E C 2.093 178.854 176.600 0.269 0.000 0.990 70 E CA 1.136 57.675 56.400 0.232 0.000 0.821 70 E CB -0.145 29.865 29.700 0.517 0.000 0.750 70 E HN 0.607 nan 8.360 nan 0.000 0.477 71 A N 1.036 123.821 122.820 -0.057 0.000 1.972 71 A HA -0.143 4.338 4.320 0.268 0.000 0.219 71 A C 2.197 179.758 177.584 -0.038 0.000 1.169 71 A CA 1.516 53.359 52.037 -0.324 0.000 0.635 71 A CB -0.434 18.098 19.000 -0.780 0.000 0.810 71 A HN 0.259 nan 8.150 nan 0.000 0.446 72 M N -0.935 118.621 119.600 -0.073 0.000 2.099 72 M HA -0.069 4.572 4.480 0.268 0.000 0.262 72 M C 1.592 177.928 176.300 0.060 0.000 1.067 72 M CA 1.424 56.754 55.300 0.049 0.000 1.124 72 M CB -0.139 32.540 32.600 0.133 0.000 1.353 72 M HN 0.275 nan 8.290 nan 0.000 0.410 73 L N 0.179 121.434 121.223 0.053 0.000 2.079 73 L HA -0.192 4.309 4.340 0.268 0.000 0.210 73 L C 2.342 179.195 176.870 -0.029 0.000 1.081 73 L CA 1.810 56.684 54.840 0.056 0.000 0.752 73 L CB -1.927 40.205 42.059 0.122 0.000 0.896 73 L HN 0.421 nan 8.230 nan 0.000 0.433 74 F N 0.713 120.505 119.950 -0.262 0.000 2.102 74 F HA -0.198 4.490 4.527 0.268 0.000 0.298 74 F C 2.347 178.070 175.800 -0.129 0.000 1.105 74 F CA 1.410 59.125 58.000 -0.475 0.000 1.239 74 F CB -0.448 38.305 39.000 -0.412 0.000 0.991 74 F HN 0.036 nan 8.300 nan 0.000 0.474 75 A N 1.110 123.845 122.820 -0.142 0.000 1.877 75 A HA -0.135 4.346 4.320 0.268 0.000 0.216 75 A C 2.265 179.786 177.584 -0.105 0.000 1.186 75 A CA 1.820 53.841 52.037 -0.028 0.000 0.620 75 A CB -1.081 18.051 19.000 0.221 0.000 0.822 75 A HN 0.422 nan 8.150 nan 0.000 0.443 76 I N 0.522 121.042 120.570 -0.083 0.000 2.208 76 I HA -0.219 4.112 4.170 0.268 0.000 0.245 76 I C 1.913 177.965 176.117 -0.108 0.000 1.097 76 I CA 1.707 62.952 61.300 -0.092 0.000 1.363 76 I CB -1.583 36.400 38.000 -0.028 0.000 1.051 76 I HN 0.287 nan 8.210 nan 0.000 0.413 77 D N 0.923 121.252 120.400 -0.119 0.000 2.087 77 D HA -0.184 4.617 4.640 0.268 0.000 0.192 77 D C 2.121 178.356 176.300 -0.108 0.000 0.993 77 D CA 1.184 55.125 54.000 -0.100 0.000 0.828 77 D CB -0.174 40.565 40.800 -0.102 0.000 0.968 77 D HN 0.275 nan 8.370 nan 0.000 0.448 78 E N 0.577 120.665 120.200 -0.187 0.000 2.049 78 E HA -0.159 4.352 4.350 0.268 0.000 0.198 78 E C 2.527 179.117 176.600 -0.017 0.000 1.007 78 E CA 0.505 56.870 56.400 -0.058 0.000 0.809 78 E CB -0.550 29.183 29.700 0.055 0.000 0.749 78 E HN 0.426 nan 8.360 nan 0.000 0.450 79 I N 1.643 122.148 120.570 -0.109 0.000 2.335 79 I HA -0.256 4.075 4.170 0.268 0.000 0.251 79 I C 1.570 177.616 176.117 -0.118 0.000 1.129 79 I CA 0.918 62.098 61.300 -0.200 0.000 1.402 79 I CB -0.376 37.392 38.000 -0.386 0.000 1.069 79 I HN 0.022 nan 8.210 nan 0.000 0.424 80 N N 0.889 119.538 118.700 -0.085 0.000 2.461 80 N HA -0.038 4.863 4.740 0.268 0.000 0.188 80 N C 1.263 176.757 175.510 -0.026 0.000 1.134 80 N CA 0.711 53.730 53.050 -0.053 0.000 0.878 80 N CB 0.198 38.661 38.487 -0.041 0.000 0.972 80 N HN 0.466 nan 8.380 nan 0.000 0.456 81 K N -0.391 120.002 120.400 -0.011 0.000 2.380 81 K HA 0.071 4.552 4.320 0.268 0.000 0.198 81 K C -0.134 176.485 176.600 0.033 0.000 1.070 81 K CA -0.219 56.078 56.287 0.016 0.000 1.040 81 K CB 0.803 33.325 32.500 0.036 0.000 0.903 81 K HN -0.048 nan 8.250 nan 0.000 0.549 82 D N 1.432 121.846 120.400 0.023 0.000 2.317 82 D HA 0.051 4.851 4.640 0.268 0.000 0.252 82 D C 0.118 176.429 176.300 0.019 0.000 1.174 82 D CA 0.130 54.165 54.000 0.059 0.000 0.866 82 D CB 0.698 41.521 40.800 0.038 0.000 1.127 82 D HN -0.001 nan 8.370 nan 0.000 0.467 83 N N 3.195 121.913 118.700 0.030 0.000 2.336 83 N HA -0.054 4.847 4.740 0.268 0.000 0.189 83 N C 0.226 175.501 175.510 -0.393 0.000 1.113 83 N CA 0.193 53.135 53.050 -0.179 0.000 0.858 83 N CB 0.389 38.719 38.487 -0.260 0.000 0.970 83 N HN 0.529 nan 8.380 nan 0.000 0.471 84 Y N -0.178 120.084 120.300 -0.064 0.000 2.430 84 Y HA 0.325 5.036 4.550 0.268 0.000 0.248 84 Y C 0.176 175.926 175.900 -0.251 0.000 1.108 84 Y CA -0.396 57.652 58.100 -0.087 0.000 1.264 84 Y CB 0.788 39.209 38.460 -0.066 0.000 1.172 84 Y HN -0.088 nan 8.280 nan 0.000 0.520 85 L N 0.409 121.527 121.223 -0.175 0.000 2.372 85 L HA 0.484 4.985 4.340 0.268 0.000 0.274 85 L C -0.430 176.307 176.870 -0.223 0.000 0.988 85 L CA -1.074 53.491 54.840 -0.459 0.000 0.833 85 L CB 1.164 42.979 42.059 -0.407 0.000 1.236 85 L HN 0.065 nan 8.230 nan 0.000 0.410 86 L N 5.296 126.515 121.223 -0.007 0.000 3.678 86 L HA -0.118 4.383 4.340 0.268 0.000 0.425 86 L C -2.157 174.724 176.870 0.017 0.000 1.240 86 L CA 0.605 55.502 54.840 0.095 0.000 0.876 86 L CB -1.687 40.354 42.059 -0.029 0.000 1.766 86 L HN 0.565 nan 8.230 nan 0.000 0.917 87 P HA 0.386 nan 4.420 nan 0.000 0.279 87 P C 1.144 178.434 177.300 -0.017 0.000 1.239 87 P CA 1.067 64.151 63.100 -0.028 0.000 0.789 87 P CB 1.408 33.070 31.700 -0.063 0.000 0.933 88 G N 1.405 110.189 108.800 -0.027 0.000 2.225 88 G HA2 -0.184 3.937 3.960 0.268 0.000 0.254 88 G HA3 -0.184 3.937 3.960 0.268 0.000 0.254 88 G C -0.223 174.665 174.900 -0.020 0.000 0.988 88 G CA 0.046 45.132 45.100 -0.024 0.000 0.625 88 G HN 0.574 nan 8.290 nan 0.000 0.527 89 V N 1.321 121.224 119.914 -0.018 0.000 2.447 89 V HA 0.495 4.776 4.120 0.268 0.000 0.292 89 V C 0.168 176.247 176.094 -0.025 0.000 1.021 89 V CA -0.965 61.324 62.300 -0.019 0.000 0.850 89 V CB 1.789 33.602 31.823 -0.016 0.000 1.005 89 V HN 0.341 nan 8.190 nan 0.000 0.426 90 K N 5.372 125.758 120.400 -0.024 0.000 2.248 90 K HA 0.541 5.022 4.320 0.268 0.000 0.281 90 K C -0.703 175.881 176.600 -0.026 0.000 1.054 90 K CA -0.516 55.756 56.287 -0.026 0.000 0.903 90 K CB 0.814 33.303 32.500 -0.018 0.000 1.077 90 K HN 0.596 nan 8.250 nan 0.000 0.474 91 L N 3.347 124.548 121.223 -0.036 0.000 2.397 91 L HA 0.308 4.809 4.340 0.268 0.000 0.271 91 L C 0.882 177.744 176.870 -0.014 0.000 1.148 91 L CA -0.290 54.531 54.840 -0.033 0.000 0.825 91 L CB 1.264 43.291 42.059 -0.055 0.000 1.117 91 L HN 0.831 nan 8.230 nan 0.000 0.456 92 G N 1.728 110.528 108.800 0.000 0.000 2.932 92 G HA2 0.734 4.855 3.960 0.268 0.000 0.283 92 G HA3 0.734 4.855 3.960 0.268 0.000 0.283 92 G C -1.039 173.887 174.900 0.044 0.000 1.336 92 G CA -0.399 44.713 45.100 0.020 0.000 1.056 92 G HN 0.559 nan 8.290 nan 0.000 0.522 93 V N -3.358 116.604 119.914 0.079 0.000 3.087 93 V HA 0.715 4.996 4.120 0.268 0.000 0.306 93 V C -1.302 174.931 176.094 0.231 0.000 1.187 93 V CA -0.978 61.404 62.300 0.138 0.000 0.999 93 V CB 1.707 33.622 31.823 0.154 0.000 1.049 93 V HN 1.042 nan 8.190 nan 0.000 0.431 94 H N 3.198 122.367 119.070 0.165 0.000 2.917 94 H HA 0.642 5.360 4.556 0.269 0.000 0.279 94 H C -1.303 174.252 175.328 0.377 0.000 1.211 94 H CA -0.745 55.462 56.048 0.264 0.000 1.534 94 H CB 1.157 31.115 29.762 0.327 0.000 1.581 94 H HN 0.742 nan 8.280 nan 0.000 0.510 95 I N 6.170 127.034 120.570 0.489 0.000 2.359 95 I HA 0.267 4.598 4.170 0.268 0.000 0.294 95 I C -0.547 175.837 176.117 0.446 0.000 0.987 95 I CA -0.584 60.992 61.300 0.461 0.000 1.225 95 I CB 1.643 39.922 38.000 0.466 0.000 1.366 95 I HN 0.365 nan 8.210 nan 0.000 0.466 96 L N 4.351 125.787 121.223 0.355 0.000 2.333 96 L HA 0.501 5.002 4.340 0.268 0.000 0.263 96 L C -0.592 176.393 176.870 0.192 0.000 1.014 96 L CA -0.916 54.087 54.840 0.272 0.000 0.820 96 L CB 2.104 44.193 42.059 0.050 0.000 1.352 96 L HN 0.460 nan 8.230 nan 0.000 0.421 97 D N -0.024 120.472 120.400 0.160 0.000 2.256 97 D HA 0.168 4.969 4.640 0.268 0.000 0.250 97 D C 0.755 177.158 176.300 0.172 0.000 1.093 97 D CA -0.082 53.923 54.000 0.008 0.000 0.882 97 D CB 1.891 42.660 40.800 -0.052 0.000 1.185 97 D HN 0.684 nan 8.370 nan 0.000 0.437 98 T N -1.083 113.529 114.554 0.096 0.000 3.037 98 T HA 0.020 4.531 4.350 0.268 0.000 0.251 98 T C 1.368 176.073 174.700 0.008 0.000 1.079 98 T CA 0.046 62.237 62.100 0.152 0.000 1.067 98 T CB -0.655 68.278 68.868 0.108 0.000 0.948 98 T HN 0.567 nan 8.240 nan 0.000 0.496 99 c N 1.924 120.435 118.600 -0.148 0.000 4.268 99 c HA -0.186 4.545 4.570 0.268 0.000 0.299 99 c C 1.347 175.325 174.090 -0.188 0.000 1.429 99 c CA 0.299 56.465 56.329 -0.272 0.000 2.018 99 c CB -3.269 38.851 42.510 -0.650 0.000 1.277 99 c HN 0.861 nan 8.230 nan 0.000 0.767 100 S N -1.663 113.976 115.700 -0.102 0.000 3.402 100 S HA -0.240 4.391 4.470 0.268 0.000 0.329 100 S C 0.108 174.508 174.600 -0.332 0.000 1.194 100 S CA 1.788 59.848 58.200 -0.233 0.000 0.951 100 S CB -0.779 62.257 63.200 -0.273 0.000 0.975 100 S HN 0.893 nan 8.310 nan 0.000 0.574 101 R N 0.666 121.073 120.500 -0.155 0.000 2.513 101 R HA 0.305 4.806 4.340 0.268 0.000 0.301 101 R C 0.557 176.852 176.300 -0.009 0.000 0.968 101 R CA -0.458 55.582 56.100 -0.099 0.000 0.872 101 R CB 1.114 31.388 30.300 -0.044 0.000 1.177 101 R HN 0.217 nan 8.270 nan 0.000 0.444 102 D N 1.613 121.993 120.400 -0.033 0.000 2.104 102 D HA -0.232 4.569 4.640 0.268 0.000 0.194 102 D C 1.496 177.811 176.300 0.025 0.000 0.994 102 D CA 2.331 56.330 54.000 -0.001 0.000 0.830 102 D CB -0.568 40.224 40.800 -0.015 0.000 0.959 102 D HN 0.582 nan 8.370 nan 0.000 0.452 103 T N -2.235 112.336 114.554 0.028 0.000 2.684 103 T HA -0.299 4.212 4.350 0.268 0.000 0.267 103 T C 2.103 176.830 174.700 0.046 0.000 1.036 103 T CA 1.375 63.493 62.100 0.030 0.000 1.148 103 T CB -1.291 67.596 68.868 0.031 0.000 0.863 103 T HN 0.295 nan 8.240 nan 0.000 0.436 104 Y N 2.401 122.680 120.300 -0.034 0.000 2.145 104 Y HA 0.066 4.777 4.550 0.268 0.000 0.286 104 Y C 2.866 178.743 175.900 -0.038 0.000 1.145 104 Y CA 1.163 59.244 58.100 -0.030 0.000 1.148 104 Y CB -0.837 37.608 38.460 -0.025 0.000 0.981 104 Y HN 0.310 nan 8.280 nan 0.000 0.507 105 A N 0.520 123.443 122.820 0.171 0.000 1.917 105 A HA -0.228 4.252 4.320 0.268 0.000 0.219 105 A C 2.361 179.920 177.584 -0.041 0.000 1.182 105 A CA 1.861 53.945 52.037 0.079 0.000 0.633 105 A CB -1.235 17.809 19.000 0.074 0.000 0.819 105 A HN 0.617 nan 8.150 nan 0.000 0.448 106 L N -0.313 120.888 121.223 -0.037 0.000 2.012 106 L HA -0.204 4.297 4.340 0.268 0.000 0.210 106 L C 2.693 179.488 176.870 -0.125 0.000 1.073 106 L CA 1.994 56.800 54.840 -0.057 0.000 0.748 106 L CB -0.534 41.508 42.059 -0.028 0.000 0.891 106 L HN 0.507 nan 8.230 nan 0.000 0.431 107 E N -0.426 119.667 120.200 -0.177 0.000 2.085 107 E HA -0.252 4.259 4.350 0.268 0.000 0.194 107 E C 2.066 178.490 176.600 -0.294 0.000 0.994 107 E CA 0.981 57.241 56.400 -0.233 0.000 0.801 107 E CB -0.377 29.143 29.700 -0.300 0.000 0.743 107 E HN 0.589 nan 8.360 nan 0.000 0.453 108 Q N 0.917 120.500 119.800 -0.361 0.000 2.020 108 Q HA -0.064 4.437 4.340 0.268 0.000 0.202 108 Q C 2.400 178.101 176.000 -0.498 0.000 0.982 108 Q CA 1.134 56.705 55.803 -0.386 0.000 0.838 108 Q CB -0.629 27.931 28.738 -0.297 0.000 0.899 108 Q HN 0.169 nan 8.270 nan 0.000 0.423 109 S N 1.232 116.682 115.700 -0.416 0.000 2.423 109 S HA -0.133 4.497 4.470 0.268 0.000 0.238 109 S C 1.818 176.203 174.600 -0.359 0.000 1.028 109 S CA 0.578 58.514 58.200 -0.440 0.000 1.000 109 S CB -0.197 62.960 63.200 -0.071 0.000 0.797 109 S HN 0.172 nan 8.310 nan 0.000 0.487 110 L N 1.547 122.603 121.223 -0.279 0.000 2.189 110 L HA -0.089 4.412 4.340 0.268 0.000 0.214 110 L C 2.275 179.004 176.870 -0.235 0.000 1.097 110 L CA 1.565 56.273 54.840 -0.220 0.000 0.764 110 L CB -1.124 40.831 42.059 -0.174 0.000 0.900 110 L HN 0.219 nan 8.230 nan 0.000 0.436 111 E N -1.004 118.997 120.200 -0.332 0.000 2.110 111 E HA -0.194 4.317 4.350 0.268 0.000 0.193 111 E C 2.191 178.736 176.600 -0.090 0.000 0.988 111 E CA 1.251 57.500 56.400 -0.252 0.000 0.804 111 E CB -0.222 29.236 29.700 -0.403 0.000 0.745 111 E HN 0.535 nan 8.360 nan 0.000 0.458 112 F N -0.727 119.161 119.950 -0.103 0.000 2.186 112 F HA -0.149 4.538 4.527 0.268 0.000 0.299 112 F C 2.206 177.922 175.800 -0.139 0.000 1.090 112 F CA 0.625 58.578 58.000 -0.079 0.000 1.307 112 F CB -0.088 38.859 39.000 -0.088 0.000 1.019 112 F HN 0.058 nan 8.300 nan 0.000 0.489 113 V N -1.542 118.313 119.914 -0.099 0.000 2.725 113 V HA -0.023 4.258 4.120 0.268 0.000 0.247 113 V C 2.001 177.920 176.094 -0.292 0.000 1.058 113 V CA 0.792 62.852 62.300 -0.400 0.000 1.080 113 V CB -0.698 30.484 31.823 -1.068 0.000 0.713 113 V HN 0.153 nan 8.190 nan 0.000 0.465 114 R N 1.192 121.583 120.500 -0.183 0.000 2.127 114 R HA -0.027 4.474 4.340 0.268 0.000 0.238 114 R C 2.538 178.815 176.300 -0.038 0.000 1.134 114 R CA 1.542 57.583 56.100 -0.099 0.000 0.975 114 R CB -0.730 29.530 30.300 -0.066 0.000 0.865 114 R HN 0.642 nan 8.270 nan 0.000 0.447 115 A N 1.345 124.163 122.820 -0.004 0.000 1.873 115 A HA -0.189 4.292 4.320 0.268 0.000 0.218 115 A C 1.865 179.462 177.584 0.021 0.000 1.193 115 A CA 1.948 54.005 52.037 0.033 0.000 0.629 115 A CB -0.678 18.376 19.000 0.090 0.000 0.826 115 A HN 0.428 nan 8.150 nan 0.000 0.447 116 S N -1.047 114.661 115.700 0.013 0.000 3.054 116 S HA 0.357 4.988 4.470 0.268 0.000 0.243 116 S C 0.064 174.692 174.600 0.046 0.000 1.013 116 S CA 0.130 58.351 58.200 0.035 0.000 1.119 116 S CB -0.828 62.406 63.200 0.057 0.000 0.838 116 S HN 0.168 nan 8.310 nan 0.000 0.505 139 P HA 0.441 nan 4.420 nan 0.000 0.287 139 P C -0.624 176.672 177.300 -0.007 0.000 1.281 139 P CA 0.062 63.157 63.100 -0.007 0.000 0.781 139 P CB 1.213 32.922 31.700 0.015 0.000 0.903 140 L N 3.481 124.693 121.223 -0.018 0.000 2.305 140 L HA 0.249 4.750 4.340 0.268 0.000 0.281 140 L C 0.805 177.714 176.870 0.065 0.000 1.085 140 L CA -1.203 53.637 54.840 0.000 0.000 0.813 140 L CB 0.785 42.814 42.059 -0.050 0.000 1.157 140 L HN 0.325 nan 8.230 nan 0.000 0.436 141 L N 5.064 126.311 121.223 0.040 0.000 2.455 141 L HA 0.204 4.705 4.340 0.268 0.000 0.272 141 L C -0.237 176.656 176.870 0.039 0.000 1.174 141 L CA 0.462 55.327 54.840 0.042 0.000 0.869 141 L CB 0.208 42.281 42.059 0.024 0.000 1.130 141 L HN 0.285 nan 8.230 nan 0.000 0.474 142 I N 5.924 126.514 120.570 0.033 0.000 2.321 142 I HA 0.253 4.584 4.170 0.268 0.000 0.291 142 I C 1.144 177.240 176.117 -0.034 0.000 0.998 142 I CA -0.190 61.096 61.300 -0.024 0.000 1.227 142 I CB 0.545 38.489 38.000 -0.093 0.000 1.368 142 I HN 0.808 nan 8.210 nan 0.000 0.466 143 A N 5.019 127.812 122.820 -0.044 0.000 1.970 143 A HA 0.468 4.949 4.320 0.268 0.000 0.216 143 A C 1.049 178.603 177.584 -0.050 0.000 1.170 143 A CA 1.074 53.091 52.037 -0.034 0.000 0.645 143 A CB -0.061 18.917 19.000 -0.037 0.000 0.816 143 A HN 0.867 nan 8.150 nan 0.000 0.447 144 G N -2.682 106.060 108.800 -0.097 0.000 2.489 144 G HA2 0.466 4.587 3.960 0.268 0.000 0.291 144 G HA3 0.466 4.587 3.960 0.268 0.000 0.291 144 G C -1.780 173.010 174.900 -0.183 0.000 1.487 144 G CA -0.199 44.835 45.100 -0.110 0.000 0.795 144 G HN 0.410 nan 8.290 nan 0.000 0.513 145 V N 1.639 121.450 119.914 -0.171 0.000 2.448 145 V HA 0.450 4.731 4.120 0.268 0.000 0.295 145 V C -0.307 175.723 176.094 -0.107 0.000 1.025 145 V CA -0.908 61.254 62.300 -0.229 0.000 0.859 145 V CB 1.549 33.213 31.823 -0.265 0.000 0.988 145 V HN 0.607 nan 8.190 nan 0.000 0.431 146 I N 4.543 125.072 120.570 -0.069 0.000 2.325 146 I HA 0.785 5.116 4.170 0.268 0.000 0.291 146 I C 0.740 176.837 176.117 -0.034 0.000 1.019 146 I CA 0.592 61.906 61.300 0.022 0.000 1.302 146 I CB 0.575 38.656 38.000 0.136 0.000 1.401 146 I HN 0.876 nan 8.210 nan 0.000 0.485 147 G N 3.426 112.169 108.800 -0.096 0.000 2.352 147 G HA2 0.525 4.646 3.960 0.268 0.000 0.302 147 G HA3 0.525 4.646 3.960 0.268 0.000 0.302 147 G C -0.601 174.116 174.900 -0.305 0.000 1.370 147 G CA -0.030 44.908 45.100 -0.270 0.000 0.918 147 G HN 1.044 nan 8.290 nan 0.000 0.610 148 G N -1.131 107.462 108.800 -0.345 0.000 3.445 148 G HA2 0.370 4.491 3.960 0.268 0.000 0.686 148 G HA3 0.370 4.491 3.960 0.268 0.000 0.686 148 G C 0.342 175.002 174.900 -0.399 0.000 1.113 148 G CA 0.591 45.562 45.100 -0.215 0.000 0.974 148 G HN 1.567 nan 8.290 nan 0.000 0.492 149 S N 0.959 116.548 115.700 -0.186 0.000 2.432 149 S HA 0.295 4.926 4.470 0.268 0.000 0.203 149 S C 0.945 175.444 174.600 -0.168 0.000 0.987 149 S CA 0.346 58.451 58.200 -0.159 0.000 0.908 149 S CB -0.135 63.074 63.200 0.014 0.000 0.883 149 S HN 0.571 nan 8.310 nan 0.000 0.577 150 Y N 2.631 122.866 120.300 -0.108 0.000 2.610 150 Y HA 0.032 4.742 4.550 0.267 0.000 0.332 150 Y C 1.873 177.698 175.900 -0.126 0.000 1.201 150 Y CA 0.068 58.086 58.100 -0.137 0.000 1.465 150 Y CB 0.302 38.701 38.460 -0.102 0.000 1.283 150 Y HN 0.186 nan 8.280 nan 0.000 0.563 151 S N 1.044 116.752 115.700 0.014 0.000 2.387 151 S HA -0.253 4.378 4.470 0.268 0.000 0.230 151 S C 2.173 176.754 174.600 -0.031 0.000 1.035 151 S CA 1.584 59.778 58.200 -0.010 0.000 1.014 151 S CB -0.412 62.833 63.200 0.075 0.000 0.836 151 S HN 0.876 nan 8.310 nan 0.000 0.466 152 S N 1.787 117.506 115.700 0.033 0.000 2.368 152 S HA -0.118 4.512 4.470 0.268 0.000 0.225 152 S C 2.128 176.713 174.600 -0.025 0.000 1.030 152 S CA 1.301 59.499 58.200 -0.004 0.000 0.999 152 S CB -1.036 62.167 63.200 0.004 0.000 0.844 152 S HN 0.527 nan 8.310 nan 0.000 0.459 153 V N 0.710 120.627 119.914 0.004 0.000 2.453 153 V HA -0.053 4.228 4.120 0.268 0.000 0.247 153 V C 2.202 178.278 176.094 -0.029 0.000 1.048 153 V CA 2.147 64.448 62.300 0.001 0.000 1.049 153 V CB -1.280 30.565 31.823 0.037 0.000 0.672 153 V HN 0.490 nan 8.190 nan 0.000 0.457 154 S N 0.718 116.380 115.700 -0.064 0.000 2.356 154 S HA -0.057 4.574 4.470 0.268 0.000 0.223 154 S C 1.831 176.287 174.600 -0.240 0.000 1.032 154 S CA 2.148 60.283 58.200 -0.107 0.000 1.005 154 S CB -0.512 62.612 63.200 -0.126 0.000 0.867 154 S HN 0.670 nan 8.310 nan 0.000 0.449 155 I N 1.413 121.788 120.570 -0.325 0.000 2.163 155 I HA -0.219 4.112 4.170 0.268 0.000 0.243 155 I C 2.763 178.803 176.117 -0.129 0.000 1.085 155 I CA 1.096 62.145 61.300 -0.419 0.000 1.347 155 I CB -0.362 37.432 38.000 -0.344 0.000 1.044 155 I HN 0.264 nan 8.210 nan 0.000 0.408 156 Q N 0.299 120.067 119.800 -0.052 0.000 2.050 156 Q HA -0.131 4.370 4.340 0.268 0.000 0.202 156 Q C 2.501 178.523 176.000 0.037 0.000 0.980 156 Q CA 1.369 57.180 55.803 0.014 0.000 0.840 156 Q CB -0.662 28.081 28.738 0.008 0.000 0.898 156 Q HN 0.381 nan 8.270 nan 0.000 0.424 157 V N 1.324 121.254 119.914 0.027 0.000 2.332 157 V HA -0.261 4.020 4.120 0.268 0.000 0.248 157 V C 2.358 178.514 176.094 0.102 0.000 1.055 157 V CA 1.756 64.097 62.300 0.067 0.000 1.038 157 V CB -1.060 30.811 31.823 0.080 0.000 0.651 157 V HN 0.338 nan 8.190 nan 0.000 0.450 158 A N 0.115 122.983 122.820 0.080 0.000 1.972 158 A HA -0.214 4.267 4.320 0.268 0.000 0.219 158 A C 2.063 179.774 177.584 0.213 0.000 1.169 158 A CA 1.846 53.978 52.037 0.157 0.000 0.635 158 A CB -0.583 18.438 19.000 0.035 0.000 0.810 158 A HN 0.597 nan 8.150 nan 0.000 0.446 159 N N -0.371 118.445 118.700 0.193 0.000 2.188 159 N HA -0.111 4.790 4.740 0.268 0.000 0.184 159 N C 1.608 177.190 175.510 0.119 0.000 1.018 159 N CA 1.426 54.576 53.050 0.167 0.000 0.858 159 N CB -0.383 38.188 38.487 0.141 0.000 0.989 159 N HN 0.459 nan 8.380 nan 0.000 0.426 160 L N 0.686 121.983 121.223 0.123 0.000 2.023 160 L HA 0.034 4.535 4.340 0.268 0.000 0.205 160 L C 1.809 178.805 176.870 0.210 0.000 1.073 160 L CA 1.180 56.111 54.840 0.151 0.000 0.745 160 L CB -0.787 41.337 42.059 0.108 0.000 0.900 160 L HN -0.048 nan 8.230 nan 0.000 0.435 161 L N 0.432 121.753 121.223 0.163 0.000 2.187 161 L HA -0.172 4.328 4.340 0.268 0.000 0.213 161 L C 2.789 179.685 176.870 0.042 0.000 1.100 161 L CA 2.064 56.991 54.840 0.146 0.000 0.765 161 L CB -1.071 41.065 42.059 0.127 0.000 0.904 161 L HN 0.488 nan 8.230 nan 0.000 0.437 162 R N -1.714 118.778 120.500 -0.014 0.000 2.148 162 R HA -0.104 4.397 4.340 0.268 0.000 0.223 162 R C 1.818 177.933 176.300 -0.309 0.000 1.088 162 R CA 0.766 56.709 56.100 -0.262 0.000 0.985 162 R CB -0.637 29.640 30.300 -0.039 0.000 0.880 162 R HN 0.139 nan 8.270 nan 0.000 0.451 163 L N 0.463 121.596 121.223 -0.150 0.000 2.265 163 L HA -0.039 4.462 4.340 0.268 0.000 0.215 163 L C 0.922 177.366 176.870 -0.709 0.000 1.117 163 L CA 1.477 56.084 54.840 -0.388 0.000 0.782 163 L CB -0.519 41.315 42.059 -0.375 0.000 0.914 163 L HN 0.187 nan 8.230 nan 0.000 0.441 164 F N -1.451 118.387 119.950 -0.187 0.000 2.698 164 F HA 0.261 4.948 4.527 0.268 0.000 0.304 164 F C 0.763 176.425 175.800 -0.231 0.000 1.108 164 F CA -0.795 57.113 58.000 -0.153 0.000 1.263 164 F CB -0.546 38.409 39.000 -0.076 0.000 1.013 164 F HN -0.021 nan 8.300 nan 0.000 0.532 165 Q N 1.057 120.613 119.800 -0.406 0.000 2.435 165 Q HA -0.205 4.296 4.340 0.268 0.000 0.312 165 Q C -0.496 175.368 176.000 -0.227 0.000 1.333 165 Q CA 0.499 55.866 55.803 -0.726 0.000 0.883 165 Q CB -1.653 26.971 28.738 -0.188 0.000 1.170 165 Q HN 0.495 nan 8.270 nan 0.000 0.443 166 I N 2.042 122.515 120.570 -0.162 0.000 2.328 166 I HA 0.288 4.619 4.170 0.268 0.000 0.287 166 I C -1.721 174.478 176.117 0.135 0.000 1.012 166 I CA -2.306 59.016 61.300 0.037 0.000 1.195 166 I CB 0.946 38.964 38.000 0.031 0.000 1.350 166 I HN -0.064 nan 8.210 nan 0.000 0.464 167 P HA -0.007 nan 4.420 nan 0.000 0.268 167 P C -1.132 176.236 177.300 0.113 0.000 1.205 167 P CA -0.055 63.200 63.100 0.258 0.000 0.771 167 P CB 1.064 32.911 31.700 0.246 0.000 0.858 168 Q N 2.369 122.253 119.800 0.141 0.000 2.331 168 Q HA 0.573 5.074 4.340 0.268 0.000 0.272 168 Q C -1.592 174.373 176.000 -0.059 0.000 1.062 168 Q CA -0.772 55.065 55.803 0.057 0.000 0.806 168 Q CB 1.611 30.448 28.738 0.165 0.000 1.312 168 Q HN 0.387 nan 8.270 nan 0.000 0.431 169 I N 2.176 122.689 120.570 -0.095 0.000 2.447 169 I HA 0.288 4.619 4.170 0.268 0.000 0.287 169 I C -0.427 175.606 176.117 -0.139 0.000 1.023 169 I CA -0.676 60.545 61.300 -0.131 0.000 1.083 169 I CB 2.108 40.155 38.000 0.077 0.000 1.245 169 I HN 0.465 nan 8.210 nan 0.000 0.434 170 S N 4.589 120.120 115.700 -0.282 0.000 2.541 170 S HA 0.366 4.997 4.470 0.268 0.000 0.283 170 S C 0.148 174.666 174.600 -0.137 0.000 1.196 170 S CA -0.432 57.634 58.200 -0.224 0.000 1.062 170 S CB 0.558 63.775 63.200 0.029 0.000 1.009 170 S HN 0.527 nan 8.310 nan 0.000 0.502 171 Y N 2.627 122.962 120.300 0.059 0.000 2.571 171 Y HA 0.724 5.435 4.550 0.268 0.000 0.275 171 Y C 0.801 176.703 175.900 0.003 0.000 1.179 171 Y CA -0.174 57.981 58.100 0.093 0.000 1.242 171 Y CB -0.428 38.124 38.460 0.152 0.000 1.126 171 Y HN 0.629 nan 8.280 nan 0.000 0.524 172 A N -1.169 121.563 122.820 -0.147 0.000 2.458 172 A HA 0.203 4.684 4.320 0.268 0.000 0.152 172 A C 0.448 177.970 177.584 -0.103 0.000 1.790 172 A CA -0.117 51.863 52.037 -0.094 0.000 1.327 172 A CB -0.594 18.424 19.000 0.029 0.000 1.572 172 A HN 0.084 nan 8.150 nan 0.000 0.416 173 S N 2.321 117.972 115.700 -0.082 0.000 2.481 173 S HA 0.316 4.947 4.470 0.268 0.000 0.282 173 S C 1.180 175.835 174.600 0.091 0.000 1.243 173 S CA 0.768 58.965 58.200 -0.004 0.000 1.078 173 S CB 0.599 63.805 63.200 0.010 0.000 0.916 173 S HN 0.661 nan 8.310 nan 0.000 0.495 174 T N -0.735 113.903 114.554 0.140 0.000 3.092 174 T HA 0.175 4.686 4.350 0.268 0.000 0.258 174 T C 0.669 175.495 174.700 0.210 0.000 1.031 174 T CA -0.428 61.799 62.100 0.212 0.000 0.925 174 T CB 0.154 69.196 68.868 0.289 0.000 1.036 174 T HN 0.424 nan 8.240 nan 0.000 0.544 175 S N 1.031 116.823 115.700 0.153 0.000 2.525 175 S HA 0.462 5.093 4.470 0.268 0.000 0.285 175 S C 1.750 176.368 174.600 0.029 0.000 1.283 175 S CA 0.009 58.249 58.200 0.066 0.000 1.072 175 S CB 0.293 63.498 63.200 0.009 0.000 0.867 175 S HN 0.558 nan 8.310 nan 0.000 0.492 176 A N 5.954 128.787 122.820 0.023 0.000 2.076 176 A HA -0.099 4.382 4.320 0.268 0.000 0.220 176 A C 2.134 179.712 177.584 -0.010 0.000 1.160 176 A CA 1.440 53.488 52.037 0.018 0.000 0.653 176 A CB -0.422 18.577 19.000 -0.003 0.000 0.801 176 A HN 0.943 nan 8.150 nan 0.000 0.455 177 K N -0.342 120.046 120.400 -0.019 0.000 2.063 177 K HA -0.107 4.374 4.320 0.268 0.000 0.208 177 K C 1.638 178.281 176.600 0.071 0.000 1.048 177 K CA 1.409 57.714 56.287 0.030 0.000 0.928 177 K CB -0.456 32.064 32.500 0.034 0.000 0.713 177 K HN 0.516 nan 8.250 nan 0.000 0.442 178 L N 1.109 122.258 121.223 -0.123 0.000 2.349 178 L HA -0.169 4.332 4.340 0.268 0.000 0.220 178 L C 2.001 178.957 176.870 0.144 0.000 1.130 178 L CA 0.761 55.455 54.840 -0.243 0.000 0.791 178 L CB -0.330 41.422 42.059 -0.511 0.000 0.918 178 L HN 0.097 nan 8.230 nan 0.000 0.444 179 S N -1.422 114.360 115.700 0.136 0.000 2.515 179 S HA -0.096 4.535 4.470 0.268 0.000 0.231 179 S C 0.760 175.454 174.600 0.157 0.000 0.987 179 S CA 0.276 58.564 58.200 0.147 0.000 0.936 179 S CB -0.323 62.831 63.200 -0.077 0.000 0.766 179 S HN 0.340 nan 8.310 nan 0.000 0.528 180 D N 2.286 122.790 120.400 0.174 0.000 2.416 180 D HA 0.075 4.876 4.640 0.268 0.000 0.240 180 D C 0.549 176.948 176.300 0.166 0.000 1.250 180 D CA -0.060 54.020 54.000 0.132 0.000 0.967 180 D CB 0.304 41.144 40.800 0.066 0.000 1.059 180 D HN -0.124 nan 8.370 nan 0.000 0.512 181 K N 1.425 121.946 120.400 0.201 0.000 2.611 181 K HA -0.032 4.449 4.320 0.268 0.000 0.193 181 K C 1.361 177.998 176.600 0.061 0.000 1.026 181 K CA 0.164 56.552 56.287 0.168 0.000 1.063 181 K CB -0.199 32.423 32.500 0.204 0.000 0.839 181 K HN 0.377 nan 8.250 nan 0.000 0.505 182 S N -1.146 114.556 115.700 0.003 0.000 2.511 182 S HA 0.160 4.791 4.470 0.268 0.000 0.214 182 S C 1.681 176.201 174.600 -0.134 0.000 0.997 182 S CA -0.348 57.826 58.200 -0.042 0.000 0.908 182 S CB 0.402 63.582 63.200 -0.034 0.000 0.803 182 S HN 0.215 nan 8.310 nan 0.000 0.504 183 R N -0.802 119.531 120.500 -0.277 0.000 2.310 183 R HA 0.315 4.816 4.340 0.268 0.000 0.199 183 R C -0.334 175.547 176.300 -0.699 0.000 0.891 183 R CA 0.325 56.080 56.100 -0.576 0.000 1.060 183 R CB 0.333 30.083 30.300 -0.915 0.000 1.188 183 R HN 0.463 nan 8.270 nan 0.000 0.607 184 Y N 1.493 121.816 120.300 0.038 0.000 2.525 184 Y HA 0.123 4.834 4.550 0.268 0.000 0.365 184 Y C 0.125 176.078 175.900 0.089 0.000 0.929 184 Y CA -0.991 57.148 58.100 0.066 0.000 1.196 184 Y CB 0.410 38.882 38.460 0.019 0.000 1.232 184 Y HN 0.075 nan 8.280 nan 0.000 0.613 185 D N -1.093 119.374 120.400 0.112 0.000 2.378 185 D HA -0.176 4.625 4.640 0.268 0.000 0.227 185 D C 0.286 176.255 176.300 -0.552 0.000 1.012 185 D CA 0.885 54.842 54.000 -0.071 0.000 0.905 185 D CB -0.178 40.602 40.800 -0.033 0.000 0.895 185 D HN 0.420 nan 8.370 nan 0.000 0.532 186 Y N -0.935 119.135 120.300 -0.384 0.000 2.707 186 Y HA 0.305 5.016 4.550 0.268 0.000 0.249 186 Y C -0.617 175.154 175.900 -0.214 0.000 1.166 186 Y CA -1.143 56.559 58.100 -0.662 0.000 1.184 186 Y CB 0.187 38.500 38.460 -0.246 0.000 1.240 186 Y HN -0.127 nan 8.280 nan 0.000 0.547 187 F N 1.146 121.080 119.950 -0.026 0.000 2.469 187 F HA 0.839 5.526 4.527 0.268 0.000 0.332 187 F C -0.351 175.622 175.800 0.289 0.000 1.103 187 F CA -0.942 57.162 58.000 0.173 0.000 0.979 187 F CB 0.879 39.960 39.000 0.134 0.000 1.137 187 F HN -0.099 nan 8.300 nan 0.000 0.463 188 A N 5.963 128.449 122.820 -0.557 0.000 2.569 188 A HA 0.921 5.402 4.320 0.268 0.000 0.290 188 A C -1.460 175.683 177.584 -0.736 0.000 1.136 188 A CA -0.955 50.833 52.037 -0.415 0.000 0.710 188 A CB 2.013 20.730 19.000 -0.471 0.000 1.303 188 A HN 0.895 nan 8.150 nan 0.000 0.413 189 R N -0.617 119.806 120.500 -0.128 0.000 2.604 189 R HA 0.484 4.985 4.340 0.268 0.000 0.270 189 R C -0.634 175.831 176.300 0.276 0.000 1.052 189 R CA 0.130 56.232 56.100 0.003 0.000 0.902 189 R CB 0.903 31.243 30.300 0.066 0.000 1.233 189 R HN 0.817 nan 8.270 nan 0.000 0.455 190 T N -1.136 113.559 114.554 0.236 0.000 3.272 190 T HA 0.220 4.731 4.350 0.268 0.000 0.250 190 T C 0.847 175.634 174.700 0.144 0.000 1.082 190 T CA 0.245 62.465 62.100 0.200 0.000 0.968 190 T CB -0.805 68.245 68.868 0.304 0.000 1.015 190 T HN 0.464 nan 8.240 nan 0.000 0.563 191 V N -3.059 116.861 119.914 0.010 0.000 3.141 191 V HA 0.864 5.145 4.120 0.268 0.000 0.312 191 V C -3.120 172.981 176.094 0.012 0.000 1.157 191 V CA -3.053 59.146 62.300 -0.168 0.000 1.041 191 V CB 2.288 33.880 31.823 -0.385 0.000 1.071 191 V HN -0.080 nan 8.190 nan 0.000 0.441 192 P HA 0.481 nan 4.420 nan 0.000 0.282 192 P C -2.982 174.487 177.300 0.282 0.000 1.259 192 P CA -2.243 60.956 63.100 0.164 0.000 0.826 192 P CB 1.044 32.805 31.700 0.102 0.000 1.064 193 P HA 0.125 nan 4.420 nan 0.000 0.279 193 P C 0.092 177.646 177.300 0.424 0.000 1.239 193 P CA -0.016 63.301 63.100 0.362 0.000 0.789 193 P CB 0.686 32.580 31.700 0.324 0.000 0.933 194 D N 1.333 121.917 120.400 0.307 0.000 2.403 194 D HA -0.127 4.674 4.640 0.268 0.000 0.227 194 D C 1.312 177.727 176.300 0.192 0.000 0.995 194 D CA 0.658 54.826 54.000 0.281 0.000 0.928 194 D CB -0.562 40.372 40.800 0.224 0.000 0.887 194 D HN 0.381 nan 8.370 nan 0.000 0.529 195 F N 0.652 120.605 119.950 0.005 0.000 2.161 195 F HA -0.287 4.405 4.527 0.274 0.000 0.300 195 F C 1.526 177.183 175.800 -0.239 0.000 1.089 195 F CA 1.436 59.331 58.000 -0.176 0.000 1.282 195 F CB -0.432 38.368 39.000 -0.333 0.000 1.010 195 F HN -0.032 nan 8.300 nan 0.000 0.485 196 Y N -0.042 120.157 120.300 -0.169 0.000 2.269 196 Y HA -0.053 4.657 4.550 0.267 0.000 0.294 196 Y C 2.765 178.286 175.900 -0.632 0.000 1.120 196 Y CA 1.318 59.191 58.100 -0.380 0.000 1.159 196 Y CB -1.114 37.421 38.460 0.126 0.000 1.024 196 Y HN 0.115 nan 8.280 nan 0.000 0.532 197 Q N 0.610 120.207 119.800 -0.338 0.000 2.234 197 Q HA -0.209 4.292 4.340 0.268 0.000 0.206 197 Q C 2.230 177.912 176.000 -0.531 0.000 0.980 197 Q CA 1.354 56.651 55.803 -0.843 0.000 0.869 197 Q CB -0.172 28.309 28.738 -0.427 0.000 0.912 197 Q HN 0.513 nan 8.270 nan 0.000 0.436 198 A N 0.822 123.507 122.820 -0.226 0.000 1.897 198 A HA -0.156 4.325 4.320 0.268 0.000 0.215 198 A C 1.899 179.398 177.584 -0.142 0.000 1.181 198 A CA 1.337 53.356 52.037 -0.029 0.000 0.620 198 A CB -0.242 18.843 19.000 0.142 0.000 0.821 198 A HN 0.279 nan 8.150 nan 0.000 0.443 199 K N -0.149 120.026 120.400 -0.376 0.000 2.026 199 K HA -0.079 4.402 4.320 0.268 0.000 0.208 199 K C 2.365 178.666 176.600 -0.499 0.000 1.048 199 K CA 1.108 57.167 56.287 -0.380 0.000 0.929 199 K CB -0.397 31.833 32.500 -0.450 0.000 0.713 199 K HN 0.417 nan 8.250 nan 0.000 0.439 200 A N 1.675 123.880 122.820 -1.025 0.000 1.903 200 A HA -0.249 4.232 4.320 0.268 0.000 0.219 200 A C 2.216 179.565 177.584 -0.391 0.000 1.191 200 A CA 2.013 53.399 52.037 -1.085 0.000 0.638 200 A CB -0.606 17.693 19.000 -1.169 0.000 0.823 200 A HN 0.218 nan 8.150 nan 0.000 0.451 201 M N -0.796 118.619 119.600 -0.308 0.000 2.086 201 M HA -0.159 4.482 4.480 0.268 0.000 0.261 201 M C 2.572 178.957 176.300 0.141 0.000 1.067 201 M CA 1.565 56.795 55.300 -0.115 0.000 1.116 201 M CB -0.447 31.997 32.600 -0.262 0.000 1.348 201 M HN 0.492 nan 8.290 nan 0.000 0.407 202 A N 0.206 123.186 122.820 0.267 0.000 1.908 202 A HA -0.194 4.286 4.320 0.268 0.000 0.218 202 A C 1.913 179.622 177.584 0.207 0.000 1.181 202 A CA 1.812 54.052 52.037 0.338 0.000 0.627 202 A CB -0.778 18.297 19.000 0.125 0.000 0.818 202 A HN 0.555 nan 8.150 nan 0.000 0.445 203 E N -0.577 119.700 120.200 0.128 0.000 2.265 203 E HA -0.111 4.400 4.350 0.268 0.000 0.196 203 E C 1.759 178.477 176.600 0.197 0.000 0.996 203 E CA 0.852 57.349 56.400 0.163 0.000 0.832 203 E CB -0.222 29.601 29.700 0.206 0.000 0.756 203 E HN 0.721 nan 8.360 nan 0.000 0.491 204 I N 0.752 121.439 120.570 0.195 0.000 2.406 204 I HA -0.228 4.103 4.170 0.268 0.000 0.249 204 I C 2.218 178.550 176.117 0.359 0.000 1.122 204 I CA 0.697 62.152 61.300 0.259 0.000 1.431 204 I CB -0.072 38.075 38.000 0.244 0.000 1.087 204 I HN 0.119 nan 8.210 nan 0.000 0.424 205 L N 0.100 121.549 121.223 0.376 0.000 1.988 205 L HA -0.196 4.305 4.340 0.268 0.000 0.207 205 L C 2.737 179.752 176.870 0.242 0.000 1.071 205 L CA 1.189 56.297 54.840 0.448 0.000 0.744 205 L CB -0.768 41.620 42.059 0.548 0.000 0.893 205 L HN 0.175 nan 8.230 nan 0.000 0.433 206 R N 0.319 120.946 120.500 0.213 0.000 2.139 206 R HA -0.241 4.260 4.340 0.268 0.000 0.243 206 R C 2.079 178.411 176.300 0.053 0.000 1.145 206 R CA 1.587 57.762 56.100 0.124 0.000 0.976 206 R CB -0.861 29.508 30.300 0.114 0.000 0.866 206 R HN 0.303 nan 8.270 nan 0.000 0.449 207 F N -0.480 119.419 119.950 -0.085 0.000 2.060 207 F HA -0.057 4.621 4.527 0.252 0.000 0.295 207 F C 1.228 176.777 175.800 -0.418 0.000 1.120 207 F CA 1.498 59.347 58.000 -0.252 0.000 1.205 207 F CB -0.373 38.436 39.000 -0.319 0.000 0.986 207 F HN 0.003 nan 8.300 nan 0.000 0.470 208 F N 1.742 121.500 119.950 -0.320 0.000 2.754 208 F HA 0.099 4.770 4.527 0.240 0.000 0.303 208 F C 0.686 176.089 175.800 -0.663 0.000 1.196 208 F CA 0.256 57.838 58.000 -0.697 0.000 1.416 208 F CB -1.128 37.083 39.000 -1.315 0.000 1.092 208 F HN 0.086 nan 8.300 nan 0.000 0.541 209 N N -1.087 117.466 118.700 -0.244 0.000 2.708 209 N HA -0.217 4.684 4.740 0.268 0.000 0.249 209 N C -1.099 174.500 175.510 0.147 0.000 1.097 209 N CA 0.582 53.600 53.050 -0.052 0.000 0.710 209 N CB -1.331 37.119 38.487 -0.061 0.000 1.032 209 N HN 0.326 nan 8.380 nan 0.000 0.551 210 W N 0.841 122.244 121.300 0.172 0.000 2.581 210 W HA 0.227 4.970 4.660 0.140 0.000 0.359 210 W C 1.334 177.953 176.519 0.166 0.000 1.167 210 W CA -0.307 57.133 57.345 0.159 0.000 1.517 210 W CB -0.515 29.039 29.460 0.158 0.000 1.519 210 W HN -0.048 nan 8.180 nan 0.000 0.431 211 T N 1.461 116.241 114.554 0.376 0.000 3.037 211 T HA -0.069 4.442 4.350 0.268 0.000 0.251 211 T C -0.336 174.560 174.700 0.326 0.000 1.079 211 T CA 0.698 62.977 62.100 0.298 0.000 1.067 211 T CB 0.004 69.024 68.868 0.254 0.000 0.948 211 T HN 0.102 nan 8.240 nan 0.000 0.496 212 Y N 3.636 124.035 120.300 0.165 0.000 2.712 212 Y HA 0.525 5.221 4.550 0.243 0.000 0.328 212 Y C -0.490 175.461 175.900 0.085 0.000 0.995 212 Y CA -1.969 56.192 58.100 0.101 0.000 1.283 212 Y CB 0.350 38.846 38.460 0.061 0.000 1.092 212 Y HN -0.038 nan 8.280 nan 0.000 0.519 213 V N 0.612 120.488 119.914 -0.064 0.000 2.960 213 V HA 0.770 5.051 4.120 0.268 0.000 0.315 213 V C -0.279 175.718 176.094 -0.161 0.000 1.087 213 V CA -0.780 61.471 62.300 -0.082 0.000 0.982 213 V CB 1.844 33.719 31.823 0.086 0.000 1.039 213 V HN 0.485 nan 8.190 nan 0.000 0.437 214 S N 1.409 117.022 115.700 -0.145 0.000 2.593 214 S HA 0.858 5.489 4.470 0.268 0.000 0.297 214 S C -0.027 174.546 174.600 -0.045 0.000 1.112 214 S CA -0.167 57.959 58.200 -0.125 0.000 1.043 214 S CB 1.646 64.751 63.200 -0.159 0.000 1.054 214 S HN 1.309 nan 8.310 nan 0.000 0.516 215 T N -0.951 113.599 114.554 -0.005 0.000 2.893 215 T HA 0.737 5.248 4.350 0.268 0.000 0.291 215 T C -0.987 173.727 174.700 0.024 0.000 1.028 215 T CA -0.835 61.285 62.100 0.033 0.000 0.995 215 T CB 1.469 70.410 68.868 0.121 0.000 1.051 215 T HN 0.531 nan 8.240 nan 0.000 0.470 216 V N 1.256 121.195 119.914 0.042 0.000 2.567 216 V HA 0.850 5.131 4.120 0.268 0.000 0.298 216 V C -0.656 175.478 176.094 0.067 0.000 1.047 216 V CA -0.314 62.008 62.300 0.037 0.000 0.880 216 V CB 0.768 32.611 31.823 0.033 0.000 1.009 216 V HN 1.533 nan 8.190 nan 0.000 0.429 217 A N 4.525 127.375 122.820 0.050 0.000 2.354 217 A HA 0.926 5.407 4.320 0.268 0.000 0.321 217 A C 0.015 177.627 177.584 0.047 0.000 1.125 217 A CA -0.614 51.463 52.037 0.067 0.000 0.799 217 A CB 1.945 20.959 19.000 0.023 0.000 1.293 217 A HN 0.995 nan 8.150 nan 0.000 0.452 218 S N 0.765 116.515 115.700 0.084 0.000 2.554 218 S HA 0.264 4.895 4.470 0.268 0.000 0.278 218 S C -0.030 174.596 174.600 0.044 0.000 1.242 218 S CA -0.439 57.812 58.200 0.085 0.000 1.051 218 S CB 0.690 63.995 63.200 0.175 0.000 0.986 218 S HN 0.676 nan 8.310 nan 0.000 0.502 219 E N 1.011 121.222 120.200 0.019 0.000 2.413 219 E HA 0.416 4.927 4.350 0.268 0.000 0.263 219 E C 0.630 177.242 176.600 0.020 0.000 1.015 219 E CA 0.355 56.757 56.400 0.003 0.000 0.916 219 E CB 0.490 30.184 29.700 -0.009 0.000 0.947 219 E HN 0.850 nan 8.360 nan 0.000 0.440 220 G N 2.351 111.154 108.800 0.004 0.000 2.343 220 G HA2 -0.159 3.962 3.960 0.268 0.000 0.465 220 G HA3 -0.159 3.962 3.960 0.268 0.000 0.465 220 G C -0.211 174.689 174.900 0.000 0.000 1.282 220 G CA -0.510 44.599 45.100 0.016 0.000 0.996 220 G HN 0.572 nan 8.290 nan 0.000 0.521 221 D N -0.921 119.488 120.400 0.014 0.000 2.347 221 D HA -0.006 4.795 4.640 0.268 0.000 0.215 221 D C 1.405 177.704 176.300 -0.002 0.000 0.976 221 D CA 1.346 55.340 54.000 -0.010 0.000 0.884 221 D CB 0.407 41.197 40.800 -0.017 0.000 0.915 221 D HN 0.336 nan 8.370 nan 0.000 0.526 222 Y N 1.432 121.692 120.300 -0.067 0.000 2.222 222 Y HA 0.146 4.860 4.550 0.273 0.000 0.290 222 Y C 2.428 178.217 175.900 -0.185 0.000 1.123 222 Y CA 1.590 59.646 58.100 -0.074 0.000 1.120 222 Y CB -0.581 37.898 38.460 0.030 0.000 1.060 222 Y HN -0.130 nan 8.280 nan 0.000 0.508 223 G N 0.038 108.731 108.800 -0.178 0.000 2.433 223 G HA2 -0.215 3.906 3.960 0.268 0.000 0.216 223 G HA3 -0.215 3.906 3.960 0.268 0.000 0.216 223 G C 1.441 176.131 174.900 -0.351 0.000 1.186 223 G CA 1.026 45.953 45.100 -0.287 0.000 0.779 223 G HN 0.506 nan 8.290 nan 0.000 0.543 224 E N -0.046 120.037 120.200 -0.196 0.000 2.077 224 E HA -0.133 4.378 4.350 0.268 0.000 0.193 224 E C 2.915 179.384 176.600 -0.218 0.000 0.989 224 E CA 1.610 57.913 56.400 -0.163 0.000 0.800 224 E CB -0.222 29.425 29.700 -0.089 0.000 0.746 224 E HN 0.600 nan 8.360 nan 0.000 0.452 225 T N -1.885 112.517 114.554 -0.254 0.000 2.904 225 T HA -0.017 4.494 4.350 0.268 0.000 0.267 225 T C 2.053 176.520 174.700 -0.389 0.000 1.059 225 T CA 0.906 62.864 62.100 -0.237 0.000 1.137 225 T CB -0.435 68.329 68.868 -0.173 0.000 0.879 225 T HN 0.175 nan 8.240 nan 0.000 0.467 226 G N 1.901 110.237 108.800 -0.774 0.000 2.433 226 G HA2 -0.098 4.023 3.960 0.268 0.000 0.216 226 G HA3 -0.098 4.023 3.960 0.268 0.000 0.216 226 G C 1.503 175.837 174.900 -0.943 0.000 1.186 226 G CA 0.706 44.892 45.100 -1.522 0.000 0.779 226 G HN 0.411 nan 8.290 nan 0.000 0.543 227 I N 1.136 121.355 120.570 -0.586 0.000 2.252 227 I HA -0.069 4.262 4.170 0.268 0.000 0.245 227 I C 2.627 178.786 176.117 0.070 0.000 1.102 227 I CA 1.042 62.348 61.300 0.010 0.000 1.385 227 I CB -0.966 37.061 38.000 0.046 0.000 1.064 227 I HN 0.349 nan 8.210 nan 0.000 0.414 228 E N 0.622 120.791 120.200 -0.052 0.000 2.070 228 E HA -0.261 4.250 4.350 0.268 0.000 0.197 228 E C 2.268 178.870 176.600 0.003 0.000 1.004 228 E CA 1.654 58.039 56.400 -0.024 0.000 0.805 228 E CB -0.143 29.523 29.700 -0.057 0.000 0.744 228 E HN 0.502 nan 8.360 nan 0.000 0.451 229 A N 1.057 123.874 122.820 -0.006 0.000 1.892 229 A HA -0.235 4.246 4.320 0.268 0.000 0.218 229 A C 2.015 179.650 177.584 0.086 0.000 1.188 229 A CA 1.591 53.653 52.037 0.040 0.000 0.631 229 A CB -0.860 18.164 19.000 0.041 0.000 0.822 229 A HN 0.385 nan 8.150 nan 0.000 0.447 230 F N 1.194 121.158 119.950 0.022 0.000 2.102 230 F HA -0.165 4.492 4.527 0.217 0.000 0.298 230 F C 2.134 177.948 175.800 0.023 0.000 1.105 230 F CA 2.210 60.236 58.000 0.042 0.000 1.239 230 F CB -0.532 38.540 39.000 0.120 0.000 0.991 230 F HN 0.397 nan 8.300 nan 0.000 0.474 231 E N -0.294 119.805 120.200 -0.167 0.000 2.209 231 E HA -0.258 4.253 4.350 0.268 0.000 0.196 231 E C 2.089 178.554 176.600 -0.225 0.000 0.993 231 E CA 1.396 57.633 56.400 -0.272 0.000 0.819 231 E CB -0.289 29.379 29.700 -0.054 0.000 0.745 231 E HN 0.666 nan 8.360 nan 0.000 0.477 232 Q N 0.235 119.952 119.800 -0.138 0.000 2.137 232 Q HA -0.089 4.412 4.340 0.268 0.000 0.198 232 Q C 1.854 177.786 176.000 -0.113 0.000 0.960 232 Q CA 0.621 56.371 55.803 -0.089 0.000 0.847 232 Q CB 0.197 28.917 28.738 -0.031 0.000 0.915 232 Q HN 0.146 nan 8.270 nan 0.000 0.448 233 E N 0.585 120.693 120.200 -0.154 0.000 2.274 233 E HA -0.059 4.452 4.350 0.268 0.000 0.194 233 E C 1.714 178.188 176.600 -0.211 0.000 0.996 233 E CA 0.767 57.083 56.400 -0.141 0.000 0.840 233 E CB 0.048 29.681 29.700 -0.111 0.000 0.772 233 E HN 0.320 nan 8.360 nan 0.000 0.491 234 A N 1.316 123.898 122.820 -0.396 0.000 1.872 234 A HA -0.123 4.358 4.320 0.268 0.000 0.214 234 A C 2.188 179.669 177.584 -0.171 0.000 1.187 234 A CA 0.971 52.773 52.037 -0.391 0.000 0.614 234 A CB -0.315 18.293 19.000 -0.654 0.000 0.826 234 A HN 0.083 nan 8.150 nan 0.000 0.442 235 R N -0.292 120.124 120.500 -0.141 0.000 2.094 235 R HA -0.120 4.381 4.340 0.268 0.000 0.239 235 R C 2.061 178.337 176.300 -0.039 0.000 1.137 235 R CA 1.710 57.770 56.100 -0.067 0.000 0.943 235 R CB -0.705 29.563 30.300 -0.053 0.000 0.850 235 R HN 0.517 nan 8.270 nan 0.000 0.433 236 L N 0.241 121.440 121.223 -0.041 0.000 2.127 236 L HA -0.188 4.313 4.340 0.268 0.000 0.211 236 L C 1.607 178.474 176.870 -0.005 0.000 1.089 236 L CA 1.421 56.251 54.840 -0.016 0.000 0.757 236 L CB -0.307 41.747 42.059 -0.008 0.000 0.899 236 L HN 0.163 nan 8.230 nan 0.000 0.434 237 R N 0.195 120.688 120.500 -0.011 0.000 2.586 237 R HA 0.137 4.638 4.340 0.268 0.000 0.306 237 R C -0.307 176.006 176.300 0.021 0.000 1.079 237 R CA -0.280 55.827 56.100 0.012 0.000 1.083 237 R CB -0.060 30.256 30.300 0.026 0.000 1.306 237 R HN 0.218 nan 8.270 nan 0.000 0.567 238 N N 1.554 120.263 118.700 0.014 0.000 2.629 238 N HA -0.204 4.697 4.740 0.268 0.000 0.278 238 N C -1.009 174.536 175.510 0.059 0.000 1.102 238 N CA 1.181 54.250 53.050 0.032 0.000 0.759 238 N CB -0.646 37.863 38.487 0.035 0.000 0.911 238 N HN 0.399 nan 8.380 nan 0.000 0.553 239 I N 0.770 121.366 120.570 0.044 0.000 2.500 239 I HA 0.218 4.549 4.170 0.268 0.000 0.286 239 I C 0.250 176.405 176.117 0.062 0.000 1.063 239 I CA -0.664 60.685 61.300 0.081 0.000 1.062 239 I CB 1.724 39.766 38.000 0.069 0.000 1.223 239 I HN 0.134 nan 8.210 nan 0.000 0.435 240 c N 5.905 124.580 118.600 0.125 0.000 2.382 240 c HA 0.505 5.236 4.570 0.268 0.000 0.363 240 c C 0.398 174.529 174.090 0.069 0.000 1.213 240 c CA -0.528 55.871 56.329 0.117 0.000 2.363 240 c CB 1.209 43.843 42.510 0.207 0.000 2.397 240 c HN 0.621 nan 8.230 nan 0.000 0.573 241 I N 2.305 122.885 120.570 0.016 0.000 2.354 241 I HA 0.386 4.716 4.170 0.268 0.000 0.286 241 I C 1.056 177.083 176.117 -0.149 0.000 1.007 241 I CA -0.223 61.042 61.300 -0.058 0.000 1.167 241 I CB 1.151 39.151 38.000 0.000 0.000 1.320 241 I HN 0.865 nan 8.210 nan 0.000 0.458 242 A N 5.077 127.636 122.820 -0.434 0.000 1.842 242 A HA -0.114 4.367 4.320 0.268 0.000 0.217 242 A C 1.154 178.638 177.584 -0.166 0.000 1.206 242 A CA 1.999 53.728 52.037 -0.513 0.000 0.630 242 A CB -0.337 18.160 19.000 -0.839 0.000 0.839 242 A HN 0.609 nan 8.150 nan 0.000 0.447 243 T N -2.084 112.387 114.554 -0.138 0.000 2.971 243 T HA 0.553 5.064 4.350 0.268 0.000 0.304 243 T C -1.193 173.481 174.700 -0.044 0.000 1.038 243 T CA 0.080 62.143 62.100 -0.062 0.000 1.007 243 T CB 1.385 70.225 68.868 -0.046 0.000 1.055 243 T HN 0.939 nan 8.240 nan 0.000 0.451 244 A N 4.634 127.442 122.820 -0.020 0.000 2.582 244 A HA 0.637 5.118 4.320 0.268 0.000 0.336 244 A C 0.286 177.863 177.584 -0.012 0.000 1.445 244 A CA -0.555 51.480 52.037 -0.003 0.000 0.997 244 A CB 0.125 19.131 19.000 0.008 0.000 1.148 244 A HN 0.738 nan 8.150 nan 0.000 0.514 245 E N 1.582 121.771 120.200 -0.018 0.000 2.314 245 E HA 0.481 4.992 4.350 0.268 0.000 0.262 245 E C -0.374 176.208 176.600 -0.030 0.000 1.093 245 E CA -0.219 56.162 56.400 -0.031 0.000 0.908 245 E CB 1.389 31.065 29.700 -0.041 0.000 1.091 245 E HN 0.683 nan 8.360 nan 0.000 0.425 246 K N -1.467 118.900 120.400 -0.054 0.000 2.616 246 K HA 0.350 4.831 4.320 0.268 0.000 0.255 246 K C -0.473 176.065 176.600 -0.105 0.000 0.995 246 K CA -0.729 55.523 56.287 -0.057 0.000 0.860 246 K CB 0.730 33.207 32.500 -0.038 0.000 1.264 246 K HN 0.243 nan 8.250 nan 0.000 0.451 247 V N -0.146 119.682 119.914 -0.143 0.000 2.904 247 V HA 0.864 5.145 4.120 0.268 0.000 0.305 247 V C 0.408 176.431 176.094 -0.119 0.000 1.067 247 V CA 0.192 62.346 62.300 -0.243 0.000 1.044 247 V CB 1.182 32.723 31.823 -0.470 0.000 1.050 247 V HN 0.922 nan 8.190 nan 0.000 0.475 248 G N 2.280 111.015 108.800 -0.108 0.000 3.262 248 G HA2 0.516 4.637 3.960 0.268 0.000 0.229 248 G HA3 0.516 4.637 3.960 0.268 0.000 0.229 248 G C -0.591 174.301 174.900 -0.012 0.000 1.280 248 G CA -1.433 43.641 45.100 -0.043 0.000 0.951 248 G HN 0.788 nan 8.290 nan 0.000 0.589 249 R N 0.390 120.884 120.500 -0.009 0.000 2.537 249 R HA 0.280 4.781 4.340 0.268 0.000 0.280 249 R C 1.150 177.453 176.300 0.005 0.000 1.058 249 R CA 1.044 57.142 56.100 -0.004 0.000 1.057 249 R CB 0.726 31.020 30.300 -0.011 0.000 0.973 249 R HN 1.047 nan 8.270 nan 0.000 0.438 250 S N -0.062 115.645 115.700 0.011 0.000 3.119 250 S HA -0.261 4.370 4.470 0.268 0.000 0.298 250 S C 0.018 174.643 174.600 0.043 0.000 1.294 250 S CA 1.188 59.399 58.200 0.019 0.000 1.091 250 S CB -1.850 61.354 63.200 0.007 0.000 1.271 250 S HN 0.812 nan 8.310 nan 0.000 0.693 251 N N 1.854 120.591 118.700 0.062 0.000 2.356 251 N HA 0.428 5.329 4.740 0.268 0.000 0.252 251 N C 0.454 176.064 175.510 0.166 0.000 1.241 251 N CA 0.838 53.939 53.050 0.084 0.000 0.861 251 N CB 0.132 38.631 38.487 0.020 0.000 1.075 251 N HN 0.612 nan 8.380 nan 0.000 0.461 252 I N 1.449 122.094 120.570 0.124 0.000 3.062 252 I HA 0.241 4.572 4.170 0.268 0.000 0.318 252 I C 1.847 178.074 176.117 0.183 0.000 1.026 252 I CA -0.900 60.469 61.300 0.115 0.000 1.096 252 I CB 0.811 38.847 38.000 0.059 0.000 1.348 252 I HN 0.463 nan 8.210 nan 0.000 0.543 253 R N 1.242 121.808 120.500 0.109 0.000 2.162 253 R HA -0.261 4.240 4.340 0.268 0.000 0.245 253 R C 1.939 178.334 176.300 0.157 0.000 1.129 253 R CA 2.137 58.302 56.100 0.108 0.000 0.940 253 R CB -0.524 29.800 30.300 0.040 0.000 0.875 253 R HN 0.511 nan 8.270 nan 0.000 0.437 254 K N 0.009 120.467 120.400 0.097 0.000 2.218 254 K HA -0.125 4.356 4.320 0.268 0.000 0.205 254 K C 2.150 178.785 176.600 0.059 0.000 1.046 254 K CA 1.612 57.941 56.287 0.070 0.000 0.933 254 K CB -0.085 32.441 32.500 0.042 0.000 0.728 254 K HN 0.119 nan 8.250 nan 0.000 0.454 255 S N 0.044 115.779 115.700 0.059 0.000 2.406 255 S HA -0.072 4.559 4.470 0.268 0.000 0.228 255 S C 1.575 176.087 174.600 -0.148 0.000 1.020 255 S CA 0.911 59.075 58.200 -0.060 0.000 0.965 255 S CB -0.157 62.968 63.200 -0.125 0.000 0.798 255 S HN 0.298 nan 8.310 nan 0.000 0.488 256 Y N 1.954 122.249 120.300 -0.009 0.000 2.269 256 Y HA 0.006 4.717 4.550 0.267 0.000 0.294 256 Y C 2.344 178.248 175.900 0.007 0.000 1.120 256 Y CA 0.611 58.705 58.100 -0.011 0.000 1.159 256 Y CB -0.373 38.070 38.460 -0.028 0.000 1.024 256 Y HN 0.164 nan 8.280 nan 0.000 0.532 257 D N -0.625 119.873 120.400 0.164 0.000 2.123 257 D HA -0.208 4.593 4.640 0.268 0.000 0.196 257 D C 2.261 178.606 176.300 0.074 0.000 0.992 257 D CA 1.739 55.805 54.000 0.109 0.000 0.833 257 D CB -0.429 40.422 40.800 0.085 0.000 0.954 257 D HN 0.240 nan 8.370 nan 0.000 0.455 258 S N -0.067 115.659 115.700 0.044 0.000 2.419 258 S HA -0.108 4.523 4.470 0.268 0.000 0.233 258 S C 2.029 176.634 174.600 0.009 0.000 1.016 258 S CA 0.729 58.940 58.200 0.018 0.000 0.974 258 S CB 0.005 63.202 63.200 -0.007 0.000 0.786 258 S HN 0.034 nan 8.310 nan 0.000 0.492 259 V N 1.870 121.784 119.914 0.001 0.000 2.379 259 V HA -0.013 4.268 4.120 0.268 0.000 0.243 259 V C 2.373 178.487 176.094 0.033 0.000 1.035 259 V CA 0.967 63.260 62.300 -0.011 0.000 1.035 259 V CB -0.454 31.336 31.823 -0.055 0.000 0.673 259 V HN 0.446 nan 8.190 nan 0.000 0.457 260 I N 0.385 121.005 120.570 0.085 0.000 2.194 260 I HA -0.243 4.088 4.170 0.268 0.000 0.246 260 I C 2.664 178.873 176.117 0.153 0.000 1.093 260 I CA 1.769 63.155 61.300 0.144 0.000 1.355 260 I CB -1.163 36.952 38.000 0.192 0.000 1.046 260 I HN 0.341 nan 8.210 nan 0.000 0.413 261 R N 0.705 121.271 120.500 0.110 0.000 2.082 261 R HA -0.187 4.314 4.340 0.268 0.000 0.234 261 R C 2.079 178.431 176.300 0.087 0.000 1.136 261 R CA 1.575 57.733 56.100 0.097 0.000 0.935 261 R CB -0.401 29.938 30.300 0.065 0.000 0.842 261 R HN 0.497 nan 8.270 nan 0.000 0.430 262 E N 0.661 120.894 120.200 0.055 0.000 2.267 262 E HA -0.182 4.329 4.350 0.268 0.000 0.197 262 E C 2.019 178.645 176.600 0.043 0.000 0.998 262 E CA 0.805 57.227 56.400 0.037 0.000 0.830 262 E CB -0.088 29.618 29.700 0.010 0.000 0.751 262 E HN 0.367 nan 8.360 nan 0.000 0.491 263 L N 0.287 121.542 121.223 0.054 0.000 2.095 263 L HA -0.112 4.389 4.340 0.268 0.000 0.204 263 L C 2.369 179.394 176.870 0.258 0.000 1.080 263 L CA 0.656 55.518 54.840 0.037 0.000 0.759 263 L CB -0.257 41.658 42.059 -0.241 0.000 0.914 263 L HN 0.169 nan 8.230 nan 0.000 0.439 264 L N -0.482 120.933 121.223 0.319 0.000 2.191 264 L HA -0.205 4.296 4.340 0.268 0.000 0.212 264 L C 1.777 178.722 176.870 0.126 0.000 1.103 264 L CA 0.988 55.973 54.840 0.242 0.000 0.769 264 L CB -0.386 41.775 42.059 0.171 0.000 0.908 264 L HN 0.354 nan 8.230 nan 0.000 0.438 265 Q N 0.525 120.387 119.800 0.104 0.000 2.307 265 Q HA 0.015 4.516 4.340 0.268 0.000 0.216 265 Q C -0.268 175.779 176.000 0.078 0.000 0.931 265 Q CA 0.349 56.194 55.803 0.070 0.000 0.953 265 Q CB 0.237 29.007 28.738 0.053 0.000 1.006 265 Q HN 0.137 nan 8.270 nan 0.000 0.472 266 K N 0.134 120.596 120.400 0.103 0.000 3.394 266 K HA 0.134 4.615 4.320 0.268 0.000 0.166 266 K C -2.253 174.434 176.600 0.144 0.000 1.063 266 K CA -1.063 55.303 56.287 0.132 0.000 0.764 266 K CB 1.099 33.642 32.500 0.072 0.000 0.870 266 K HN -0.028 nan 8.250 nan 0.000 0.556 267 P HA -0.198 nan 4.420 nan 0.000 0.216 267 P C 0.768 178.096 177.300 0.047 0.000 1.150 267 P CA 1.344 64.465 63.100 0.035 0.000 0.843 267 P CB 0.442 32.142 31.700 0.000 0.000 0.787 268 N N 0.425 119.188 118.700 0.106 0.000 2.244 268 N HA -0.039 4.862 4.740 0.268 0.000 0.183 268 N C 0.915 176.559 175.510 0.224 0.000 1.016 268 N CA 0.933 54.053 53.050 0.117 0.000 0.866 268 N CB -0.844 37.656 38.487 0.022 0.000 0.980 268 N HN 0.122 nan 8.380 nan 0.000 0.430 269 A N 0.435 123.425 122.820 0.283 0.000 2.805 269 A HA 0.223 4.704 4.320 0.268 0.000 0.301 269 A C 1.273 178.883 177.584 0.044 0.000 1.557 269 A CA -0.150 51.946 52.037 0.099 0.000 1.254 269 A CB -0.111 18.783 19.000 -0.176 0.000 1.114 269 A HN 0.045 nan 8.150 nan 0.000 0.553 270 R N 1.451 121.934 120.500 -0.028 0.000 2.276 270 R HA 0.135 4.636 4.340 0.268 0.000 0.196 270 R C -0.121 176.064 176.300 -0.191 0.000 0.961 270 R CA 0.675 56.717 56.100 -0.096 0.000 1.024 270 R CB 0.024 30.229 30.300 -0.158 0.000 0.940 270 R HN 0.385 nan 8.270 nan 0.000 0.480 271 V N 1.476 121.212 119.914 -0.296 0.000 2.350 271 V HA 0.318 4.599 4.120 0.268 0.000 0.276 271 V C -0.726 175.203 176.094 -0.274 0.000 1.028 271 V CA -0.775 61.255 62.300 -0.450 0.000 0.860 271 V CB 1.721 33.059 31.823 -0.807 0.000 0.990 271 V HN -0.176 nan 8.190 nan 0.000 0.453 272 V N 6.331 126.080 119.914 -0.274 0.000 2.357 272 V HA 0.347 4.627 4.120 0.268 0.000 0.284 272 V C 0.077 176.155 176.094 -0.026 0.000 1.018 272 V CA -0.677 61.522 62.300 -0.168 0.000 0.841 272 V CB 1.759 33.411 31.823 -0.285 0.000 0.991 272 V HN 0.570 nan 8.190 nan 0.000 0.437 273 V N 7.182 127.057 119.914 -0.066 0.000 2.470 273 V HA 0.308 4.589 4.120 0.268 0.000 0.276 273 V C 0.104 176.156 176.094 -0.071 0.000 1.040 273 V CA 0.036 62.240 62.300 -0.160 0.000 1.008 273 V CB 1.078 32.642 31.823 -0.431 0.000 0.990 273 V HN 0.605 nan 8.190 nan 0.000 0.477 274 L N 5.532 126.728 121.223 -0.046 0.000 2.334 274 L HA 0.585 5.086 4.340 0.268 0.000 0.276 274 L C -0.658 176.198 176.870 -0.025 0.000 1.014 274 L CA -0.312 54.558 54.840 0.050 0.000 0.815 274 L CB 1.881 44.046 42.059 0.177 0.000 1.268 274 L HN 0.564 nan 8.230 nan 0.000 0.428 275 F N 3.756 123.701 119.950 -0.008 0.000 2.872 275 F HA 0.461 5.146 4.527 0.262 0.000 0.363 275 F C -0.495 175.344 175.800 0.064 0.000 1.357 275 F CA -0.383 57.588 58.000 -0.048 0.000 1.174 275 F CB 0.788 39.679 39.000 -0.182 0.000 1.860 275 F HN 0.393 nan 8.300 nan 0.000 0.615 276 M N 1.448 121.308 119.600 0.434 0.000 2.644 276 M HA 0.504 5.144 4.480 0.268 0.000 0.304 276 M C -0.169 176.381 176.300 0.417 0.000 1.215 276 M CA -0.870 54.663 55.300 0.389 0.000 0.871 276 M CB 2.502 35.236 32.600 0.224 0.000 1.740 276 M HN 0.193 nan 8.290 nan 0.000 0.464 277 R N 0.145 120.840 120.500 0.326 0.000 2.756 277 R HA 0.035 4.536 4.340 0.268 0.000 0.264 277 R C 1.155 177.548 176.300 0.156 0.000 1.026 277 R CA 0.117 56.364 56.100 0.245 0.000 1.121 277 R CB 0.382 30.846 30.300 0.273 0.000 0.999 277 R HN 0.802 nan 8.270 nan 0.000 0.449 278 S N 1.432 117.196 115.700 0.107 0.000 2.359 278 S HA -0.218 4.413 4.470 0.268 0.000 0.223 278 S C 1.241 175.836 174.600 -0.008 0.000 1.039 278 S CA 2.202 60.410 58.200 0.012 0.000 1.042 278 S CB -0.262 62.923 63.200 -0.026 0.000 0.915 278 S HN 0.761 nan 8.310 nan 0.000 0.439 279 D N 1.082 121.522 120.400 0.067 0.000 2.104 279 D HA -0.134 4.667 4.640 0.268 0.000 0.194 279 D C 1.429 177.688 176.300 -0.068 0.000 0.994 279 D CA 1.539 55.528 54.000 -0.017 0.000 0.830 279 D CB -1.063 39.735 40.800 -0.004 0.000 0.959 279 D HN 0.359 nan 8.370 nan 0.000 0.452 280 D N 0.357 120.768 120.400 0.018 0.000 2.104 280 D HA -0.120 4.681 4.640 0.268 0.000 0.194 280 D C 2.125 178.404 176.300 -0.036 0.000 0.994 280 D CA 1.454 55.500 54.000 0.077 0.000 0.830 280 D CB -0.521 40.395 40.800 0.194 0.000 0.959 280 D HN 0.154 nan 8.370 nan 0.000 0.452 281 S N 0.172 115.819 115.700 -0.088 0.000 2.383 281 S HA -0.202 4.428 4.470 0.268 0.000 0.229 281 S C 1.881 176.208 174.600 -0.456 0.000 1.030 281 S CA 1.138 59.178 58.200 -0.268 0.000 1.002 281 S CB -0.048 62.969 63.200 -0.304 0.000 0.829 281 S HN 0.118 nan 8.310 nan 0.000 0.467 282 R N 1.716 121.986 120.500 -0.382 0.000 2.081 282 R HA -0.037 4.463 4.340 0.268 0.000 0.235 282 R C 2.054 178.108 176.300 -0.410 0.000 1.131 282 R CA 1.449 57.314 56.100 -0.391 0.000 0.960 282 R CB -0.432 29.703 30.300 -0.275 0.000 0.856 282 R HN 0.277 nan 8.270 nan 0.000 0.436 283 E N 0.452 120.359 120.200 -0.490 0.000 2.072 283 E HA -0.179 4.332 4.350 0.268 0.000 0.191 283 E C 1.875 178.058 176.600 -0.695 0.000 0.985 283 E CA 0.895 56.833 56.400 -0.769 0.000 0.801 283 E CB -0.405 28.415 29.700 -1.467 0.000 0.750 283 E HN 0.292 nan 8.360 nan 0.000 0.452 284 L N 1.150 122.107 121.223 -0.443 0.000 2.046 284 L HA -0.139 4.362 4.340 0.268 0.000 0.208 284 L C 2.068 178.800 176.870 -0.230 0.000 1.077 284 L CA 1.361 56.147 54.840 -0.090 0.000 0.747 284 L CB -0.506 41.543 42.059 -0.017 0.000 0.896 284 L HN 0.065 nan 8.230 nan 0.000 0.432 285 I N 0.470 120.791 120.570 -0.415 0.000 2.493 285 I HA -0.152 4.179 4.170 0.268 0.000 0.254 285 I C 2.753 178.737 176.117 -0.222 0.000 1.160 285 I CA 1.152 62.212 61.300 -0.400 0.000 1.445 285 I CB -1.492 36.155 38.000 -0.589 0.000 1.086 285 I HN 0.229 nan 8.210 nan 0.000 0.433 286 A N 0.611 123.291 122.820 -0.234 0.000 1.930 286 A HA 0.050 4.531 4.320 0.268 0.000 0.215 286 A C 2.480 180.013 177.584 -0.084 0.000 1.176 286 A CA 1.324 53.263 52.037 -0.162 0.000 0.632 286 A CB -0.469 18.413 19.000 -0.197 0.000 0.819 286 A HN 0.356 nan 8.150 nan 0.000 0.445 287 A N -0.468 122.311 122.820 -0.068 0.000 2.066 287 A HA 0.342 4.823 4.320 0.268 0.000 0.218 287 A C 2.264 179.899 177.584 0.085 0.000 1.157 287 A CA 1.544 53.598 52.037 0.028 0.000 0.670 287 A CB -0.540 18.522 19.000 0.103 0.000 0.804 287 A HN 0.841 nan 8.150 nan 0.000 0.453 288 A N 0.272 123.149 122.820 0.096 0.000 1.935 288 A HA -0.057 4.424 4.320 0.268 0.000 0.214 288 A C 1.888 179.551 177.584 0.132 0.000 1.178 288 A CA 1.501 53.660 52.037 0.203 0.000 0.640 288 A CB -0.546 18.670 19.000 0.360 0.000 0.825 288 A HN 0.571 nan 8.150 nan 0.000 0.447 289 N N -0.131 118.596 118.700 0.045 0.000 2.166 289 N HA -0.161 4.740 4.740 0.268 0.000 0.186 289 N C 1.814 177.365 175.510 0.068 0.000 1.019 289 N CA 1.597 54.654 53.050 0.012 0.000 0.856 289 N CB -0.222 38.240 38.487 -0.041 0.000 0.993 289 N HN 0.499 nan 8.380 nan 0.000 0.426 290 R N -0.296 120.237 120.500 0.054 0.000 2.088 290 R HA -0.089 4.412 4.340 0.268 0.000 0.232 290 R C 1.716 178.058 176.300 0.070 0.000 1.136 290 R CA 1.929 58.063 56.100 0.055 0.000 0.926 290 R CB -0.866 29.459 30.300 0.043 0.000 0.837 290 R HN 0.291 nan 8.270 nan 0.000 0.429 291 V N -0.280 119.682 119.914 0.080 0.000 3.544 291 V HA 0.044 4.325 4.120 0.268 0.000 0.304 291 V C 0.527 176.674 176.094 0.088 0.000 1.256 291 V CA 0.577 62.925 62.300 0.080 0.000 1.232 291 V CB -1.524 30.352 31.823 0.089 0.000 1.065 291 V HN 0.567 nan 8.190 nan 0.000 0.423 292 N N 0.146 118.908 118.700 0.103 0.000 2.677 292 N HA -0.261 4.640 4.740 0.268 0.000 0.249 292 N C 0.550 176.117 175.510 0.096 0.000 1.073 292 N CA 0.212 53.336 53.050 0.123 0.000 0.737 292 N CB -0.656 37.907 38.487 0.126 0.000 0.999 292 N HN 0.988 nan 8.380 nan 0.000 0.543 293 A N -0.040 122.849 122.820 0.115 0.000 2.406 293 A HA 0.511 4.992 4.320 0.268 0.000 0.243 293 A C 0.152 177.781 177.584 0.074 0.000 1.082 293 A CA 0.315 52.399 52.037 0.079 0.000 0.786 293 A CB 0.856 20.002 19.000 0.242 0.000 1.029 293 A HN 0.318 nan 8.150 nan 0.000 0.495 294 S N -0.089 115.501 115.700 -0.183 0.000 2.619 294 S HA 0.711 5.342 4.470 0.268 0.000 0.280 294 S C -1.362 172.917 174.600 -0.535 0.000 1.150 294 S CA -0.239 57.874 58.200 -0.146 0.000 0.978 294 S CB 0.502 63.660 63.200 -0.070 0.000 1.041 294 S HN 0.488 nan 8.310 nan 0.000 0.485 295 F N 0.387 120.074 119.950 -0.437 0.000 2.640 295 F HA 0.531 5.215 4.527 0.261 0.000 0.324 295 F C 0.496 175.798 175.800 -0.829 0.000 1.077 295 F CA -0.872 56.698 58.000 -0.716 0.000 0.965 295 F CB 1.372 39.698 39.000 -1.123 0.000 1.351 295 F HN 0.219 nan 8.300 nan 0.000 0.487 296 T N 1.162 115.445 114.554 -0.451 0.000 2.738 296 T HA 0.221 4.732 4.350 0.268 0.000 0.298 296 T C -1.083 173.386 174.700 -0.386 0.000 0.962 296 T CA -0.338 61.552 62.100 -0.351 0.000 0.972 296 T CB -0.246 68.439 68.868 -0.304 0.000 0.928 296 T HN 0.284 nan 8.240 nan 0.000 0.474 297 W N 2.503 123.792 121.300 -0.019 0.000 2.322 297 W HA 0.517 5.339 4.660 0.270 0.000 0.307 297 W C -0.353 176.043 176.519 -0.204 0.000 1.220 297 W CA -0.967 56.331 57.345 -0.078 0.000 1.210 297 W CB 0.672 30.141 29.460 0.016 0.000 1.223 297 W HN 0.230 nan 8.180 nan 0.000 0.511 298 V N 4.282 124.218 119.914 0.038 0.000 2.289 298 V HA 0.582 4.863 4.120 0.268 0.000 0.272 298 V C 0.185 176.186 176.094 -0.154 0.000 1.026 298 V CA -0.892 61.360 62.300 -0.080 0.000 0.807 298 V CB 0.044 31.839 31.823 -0.046 0.000 1.044 298 V HN 0.638 nan 8.190 nan 0.000 0.443 299 A N 3.473 126.145 122.820 -0.246 0.000 2.320 299 A HA 0.889 5.370 4.320 0.268 0.000 0.334 299 A C 0.492 177.914 177.584 -0.271 0.000 1.147 299 A CA -0.295 51.617 52.037 -0.208 0.000 0.820 299 A CB 1.357 20.313 19.000 -0.072 0.000 1.218 299 A HN 0.848 nan 8.150 nan 0.000 0.482 300 S N 0.537 116.053 115.700 -0.306 0.000 2.655 300 S HA 0.183 4.814 4.470 0.268 0.000 0.265 300 S C 0.894 175.465 174.600 -0.050 0.000 1.240 300 S CA 0.235 58.225 58.200 -0.351 0.000 0.986 300 S CB 0.616 63.338 63.200 -0.797 0.000 0.985 300 S HN 0.841 nan 8.310 nan 0.000 0.562 301 D N 0.289 120.702 120.400 0.022 0.000 2.322 301 D HA -0.143 4.658 4.640 0.268 0.000 0.210 301 D C 1.703 178.048 176.300 0.074 0.000 0.983 301 D CA 1.449 55.485 54.000 0.060 0.000 0.902 301 D CB -1.149 39.713 40.800 0.104 0.000 0.905 301 D HN 0.709 nan 8.370 nan 0.000 0.483 302 G N 0.211 109.123 108.800 0.186 0.000 2.469 302 G HA2 -0.311 3.810 3.960 0.268 0.000 0.219 302 G HA3 -0.311 3.810 3.960 0.268 0.000 0.219 302 G C 1.307 176.279 174.900 0.120 0.000 1.150 302 G CA 0.864 46.026 45.100 0.103 0.000 0.763 302 G HN 0.382 nan 8.290 nan 0.000 0.561 303 W N 1.761 123.030 121.300 -0.052 0.000 2.488 303 W HA 0.239 5.063 4.660 0.272 0.000 0.304 303 W C 1.633 178.054 176.519 -0.163 0.000 1.175 303 W CA 1.414 58.704 57.345 -0.091 0.000 1.365 303 W CB -0.703 28.711 29.460 -0.077 0.000 1.131 303 W HN 0.494 nan 8.180 nan 0.000 0.520 304 G N 1.014 109.873 108.800 0.099 0.000 2.582 304 G HA2 -0.258 3.863 3.960 0.268 0.000 0.288 304 G HA3 -0.258 3.863 3.960 0.268 0.000 0.288 304 G C 0.464 175.105 174.900 -0.432 0.000 1.247 304 G CA 1.317 46.318 45.100 -0.164 0.000 0.972 304 G HN 1.070 nan 8.290 nan 0.000 0.557 305 A N -0.150 122.255 122.820 -0.691 0.000 2.842 305 A HA 0.577 5.058 4.320 0.268 0.000 0.298 305 A C 0.735 177.793 177.584 -0.876 0.000 1.293 305 A CA 0.445 51.698 52.037 -1.306 0.000 0.959 305 A CB -0.098 18.105 19.000 -1.329 0.000 1.119 305 A HN 0.542 nan 8.150 nan 0.000 0.564 306 Q N 0.051 119.616 119.800 -0.391 0.000 2.286 306 Q HA 0.204 4.705 4.340 0.268 0.000 0.257 306 Q C 0.086 176.190 176.000 0.173 0.000 0.941 306 Q CA -0.134 55.615 55.803 -0.089 0.000 0.912 306 Q CB 1.310 30.028 28.738 -0.034 0.000 1.192 306 Q HN 0.571 nan 8.270 nan 0.000 0.410 307 E N 0.720 121.068 120.200 0.246 0.000 2.230 307 E HA -0.117 4.394 4.350 0.268 0.000 0.192 307 E C 1.731 178.475 176.600 0.239 0.000 0.987 307 E CA 0.933 57.572 56.400 0.400 0.000 0.841 307 E CB 0.331 30.237 29.700 0.343 0.000 0.783 307 E HN 0.685 nan 8.360 nan 0.000 0.481 308 S N 0.704 116.477 115.700 0.122 0.000 2.419 308 S HA -0.110 4.521 4.470 0.268 0.000 0.233 308 S C 1.962 176.539 174.600 -0.038 0.000 1.016 308 S CA 0.528 58.755 58.200 0.045 0.000 0.974 308 S CB -0.245 62.967 63.200 0.020 0.000 0.786 308 S HN 0.194 nan 8.310 nan 0.000 0.492 309 I N 0.967 121.490 120.570 -0.078 0.000 2.394 309 I HA -0.059 4.271 4.170 0.268 0.000 0.251 309 I C 1.685 177.615 176.117 -0.313 0.000 1.136 309 I CA 0.932 62.070 61.300 -0.269 0.000 1.425 309 I CB 0.066 37.773 38.000 -0.487 0.000 1.079 309 I HN 0.251 nan 8.210 nan 0.000 0.425 310 V N -0.105 119.719 119.914 -0.149 0.000 3.590 310 V HA -0.017 4.264 4.120 0.268 0.000 0.265 310 V C 1.041 177.011 176.094 -0.206 0.000 1.239 310 V CA 0.024 62.225 62.300 -0.165 0.000 1.117 310 V CB -0.415 31.397 31.823 -0.018 0.000 0.818 310 V HN 0.243 nan 8.190 nan 0.000 0.451 311 K N 1.472 121.791 120.400 -0.134 0.000 2.491 311 K HA 0.211 4.692 4.320 0.268 0.000 0.279 311 K C 1.142 177.667 176.600 -0.124 0.000 1.026 311 K CA 1.170 57.386 56.287 -0.120 0.000 1.070 311 K CB -0.071 32.436 32.500 0.012 0.000 0.887 311 K HN 0.440 nan 8.250 nan 0.000 0.481 312 G N 2.480 111.207 108.800 -0.120 0.000 2.137 312 G HA2 -0.233 3.888 3.960 0.268 0.000 0.237 312 G HA3 -0.233 3.888 3.960 0.268 0.000 0.237 312 G C 0.164 175.025 174.900 -0.066 0.000 1.002 312 G CA 0.252 45.312 45.100 -0.067 0.000 0.702 312 G HN 0.605 nan 8.290 nan 0.000 0.515 313 S N -1.247 114.386 115.700 -0.110 0.000 2.775 313 S HA 0.165 4.796 4.470 0.268 0.000 0.227 313 S C 1.195 175.694 174.600 -0.168 0.000 0.845 313 S CA 0.499 58.620 58.200 -0.132 0.000 1.407 313 S CB 0.079 63.177 63.200 -0.171 0.000 1.259 313 S HN 0.334 nan 8.310 nan 0.000 0.612 314 E N 1.851 121.947 120.200 -0.173 0.000 2.164 314 E HA -0.287 4.224 4.350 0.268 0.000 0.206 314 E C 1.485 178.106 176.600 0.036 0.000 1.032 314 E CA 2.390 58.675 56.400 -0.192 0.000 0.832 314 E CB -0.502 28.939 29.700 -0.433 0.000 0.742 314 E HN 0.943 nan 8.360 nan 0.000 0.460 315 H N -1.632 117.453 119.070 0.025 0.000 2.428 315 H HA 0.059 4.777 4.556 0.269 0.000 0.296 315 H C 1.712 177.140 175.328 0.167 0.000 1.062 315 H CA 1.090 57.191 56.048 0.088 0.000 1.350 315 H CB -0.256 29.523 29.762 0.030 0.000 1.403 315 H HN 0.038 nan 8.280 nan 0.000 0.533 316 V N 0.519 120.191 119.914 -0.403 0.000 2.809 316 V HA 0.005 4.286 4.120 0.268 0.000 0.256 316 V C 2.245 178.518 176.094 0.299 0.000 1.080 316 V CA 1.347 63.588 62.300 -0.098 0.000 1.102 316 V CB -0.409 31.320 31.823 -0.158 0.000 0.705 316 V HN 0.763 nan 8.190 nan 0.000 0.475 317 A N -1.881 121.101 122.820 0.271 0.000 2.431 317 A HA 0.266 4.747 4.320 0.268 0.000 0.239 317 A C 0.631 178.434 177.584 0.365 0.000 1.230 317 A CA -0.440 51.879 52.037 0.469 0.000 0.928 317 A CB -0.269 18.964 19.000 0.388 0.000 1.006 317 A HN 0.441 nan 8.150 nan 0.000 0.520 318 Y N 1.056 121.465 120.300 0.182 0.000 2.811 318 Y HA 0.265 4.977 4.550 0.270 0.000 0.334 318 Y C 1.393 177.380 175.900 0.146 0.000 1.247 318 Y CA 1.281 59.461 58.100 0.134 0.000 1.526 318 Y CB 0.285 38.823 38.460 0.130 0.000 1.284 318 Y HN 0.615 nan 8.280 nan 0.000 0.586 319 G N 3.411 111.816 108.800 -0.658 0.000 2.179 319 G HA2 -0.175 3.945 3.960 0.268 0.000 0.257 319 G HA3 -0.175 3.945 3.960 0.268 0.000 0.257 319 G C 0.051 174.876 174.900 -0.125 0.000 1.010 319 G CA 0.133 44.981 45.100 -0.420 0.000 0.736 319 G HN 1.233 nan 8.290 nan 0.000 0.513 320 A N -0.569 122.212 122.820 -0.065 0.000 2.322 320 A HA 0.785 5.266 4.320 0.268 0.000 0.269 320 A C 0.381 177.886 177.584 -0.131 0.000 1.094 320 A CA -0.305 51.724 52.037 -0.013 0.000 0.807 320 A CB 0.659 19.688 19.000 0.047 0.000 1.047 320 A HN 0.726 nan 8.150 nan 0.000 0.487 321 I N 1.796 122.290 120.570 -0.127 0.000 2.378 321 I HA 0.408 4.739 4.170 0.268 0.000 0.291 321 I C 0.235 176.229 176.117 -0.204 0.000 0.992 321 I CA -0.173 61.059 61.300 -0.114 0.000 1.154 321 I CB 2.016 40.003 38.000 -0.022 0.000 1.315 321 I HN 0.810 nan 8.210 nan 0.000 0.448 322 T N 4.729 119.186 114.554 -0.162 0.000 2.900 322 T HA 0.700 5.211 4.350 0.268 0.000 0.295 322 T C -0.594 174.078 174.700 -0.048 0.000 1.044 322 T CA -0.825 61.122 62.100 -0.256 0.000 0.995 322 T CB 1.802 70.376 68.868 -0.490 0.000 1.072 322 T HN 0.297 nan 8.240 nan 0.000 0.473 323 L N 1.166 122.339 121.223 -0.082 0.000 2.358 323 L HA 0.913 5.414 4.340 0.268 0.000 0.268 323 L C -0.145 176.756 176.870 0.050 0.000 1.032 323 L CA -0.923 53.943 54.840 0.042 0.000 0.805 323 L CB 1.753 43.779 42.059 -0.055 0.000 1.253 323 L HN 0.825 nan 8.230 nan 0.000 0.452 324 E N 0.693 121.005 120.200 0.186 0.000 2.390 324 E HA 0.380 4.891 4.350 0.268 0.000 0.280 324 E C -1.551 175.197 176.600 0.246 0.000 0.992 324 E CA -0.616 55.857 56.400 0.122 0.000 0.790 324 E CB 1.448 31.091 29.700 -0.095 0.000 1.248 324 E HN 0.388 nan 8.360 nan 0.000 0.447 325 L N 2.116 123.433 121.223 0.157 0.000 2.455 325 L HA 0.419 4.920 4.340 0.268 0.000 0.272 325 L C 0.412 177.399 176.870 0.195 0.000 1.174 325 L CA -0.210 54.676 54.840 0.077 0.000 0.869 325 L CB 0.596 42.619 42.059 -0.060 0.000 1.130 325 L HN 0.686 nan 8.230 nan 0.000 0.474 326 A N 3.682 126.584 122.820 0.137 0.000 2.491 326 A HA 0.418 4.899 4.320 0.268 0.000 0.261 326 A C 0.362 178.017 177.584 0.118 0.000 1.101 326 A CA 0.098 52.207 52.037 0.120 0.000 0.772 326 A CB -0.051 18.996 19.000 0.078 0.000 1.043 326 A HN 0.788 nan 8.150 nan 0.000 0.501 327 S N 2.200 117.895 115.700 -0.008 0.000 2.685 327 S HA 0.765 5.396 4.470 0.268 0.000 0.282 327 S C -1.043 173.405 174.600 -0.253 0.000 1.159 327 S CA -0.890 57.262 58.200 -0.080 0.000 0.833 327 S CB 1.065 64.207 63.200 -0.097 0.000 1.151 327 S HN 0.717 nan 8.310 nan 0.000 0.485 328 H N 1.257 120.271 119.070 -0.093 0.000 2.823 328 H HA 0.566 5.283 4.556 0.269 0.000 0.332 328 H C -2.539 172.765 175.328 -0.041 0.000 0.980 328 H CA -1.053 54.966 56.048 -0.047 0.000 1.286 328 H CB 1.125 30.856 29.762 -0.051 0.000 1.541 328 H HN 0.546 nan 8.280 nan 0.000 0.521 329 P HA -0.118 nan 4.420 nan 0.000 0.269 329 P C -0.326 177.025 177.300 0.085 0.000 1.185 329 P CA 0.076 63.214 63.100 0.062 0.000 0.769 329 P CB 0.993 32.728 31.700 0.058 0.000 0.809 330 V N 4.933 124.904 119.914 0.094 0.000 2.277 330 V HA 0.111 4.392 4.120 0.268 0.000 0.269 330 V C 1.918 178.075 176.094 0.105 0.000 1.036 330 V CA -0.401 61.968 62.300 0.116 0.000 0.821 330 V CB 0.546 32.436 31.823 0.112 0.000 1.052 330 V HN 0.520 nan 8.190 nan 0.000 0.462 331 R N 2.361 122.915 120.500 0.091 0.000 2.113 331 R HA -0.232 4.269 4.340 0.268 0.000 0.244 331 R C 2.010 178.317 176.300 0.011 0.000 1.142 331 R CA 1.825 57.963 56.100 0.063 0.000 0.953 331 R CB -0.224 30.118 30.300 0.070 0.000 0.860 331 R HN 0.747 nan 8.270 nan 0.000 0.438 332 Q N -0.666 119.124 119.800 -0.017 0.000 2.181 332 Q HA -0.164 4.337 4.340 0.268 0.000 0.205 332 Q C 1.842 177.662 176.000 -0.301 0.000 0.980 332 Q CA 1.431 57.182 55.803 -0.086 0.000 0.862 332 Q CB -0.201 28.473 28.738 -0.105 0.000 0.905 332 Q HN 0.253 nan 8.270 nan 0.000 0.429 333 F N 1.254 120.833 119.950 -0.619 0.000 2.146 333 F HA -0.210 4.478 4.527 0.268 0.000 0.298 333 F C 1.598 177.222 175.800 -0.294 0.000 1.096 333 F CA 1.610 59.081 58.000 -0.882 0.000 1.275 333 F CB -0.324 38.281 39.000 -0.659 0.000 1.008 333 F HN 0.108 nan 8.300 nan 0.000 0.480 334 D N 0.257 120.507 120.400 -0.250 0.000 2.133 334 D HA -0.258 4.543 4.640 0.268 0.000 0.192 334 D C 2.451 178.649 176.300 -0.170 0.000 1.001 334 D CA 1.501 55.438 54.000 -0.105 0.000 0.844 334 D CB -0.479 40.375 40.800 0.090 0.000 0.944 334 D HN 0.302 nan 8.370 nan 0.000 0.447 335 R N -0.468 119.955 120.500 -0.129 0.000 2.080 335 R HA -0.217 4.284 4.340 0.268 0.000 0.236 335 R C 2.478 178.693 176.300 -0.142 0.000 1.137 335 R CA 1.414 57.462 56.100 -0.085 0.000 0.943 335 R CB -0.578 29.709 30.300 -0.023 0.000 0.846 335 R HN 0.244 nan 8.270 nan 0.000 0.431 336 Y N 0.275 120.389 120.300 -0.310 0.000 2.097 336 Y HA -0.302 4.409 4.550 0.268 0.000 0.282 336 Y C 1.983 177.694 175.900 -0.315 0.000 1.152 336 Y CA 2.065 60.000 58.100 -0.276 0.000 1.136 336 Y CB -0.769 37.485 38.460 -0.343 0.000 0.975 336 Y HN 0.120 nan 8.280 nan 0.000 0.498 337 F N 1.318 120.750 119.950 -0.863 0.000 2.134 337 F HA -0.224 4.465 4.527 0.269 0.000 0.299 337 F C 2.342 177.789 175.800 -0.588 0.000 1.097 337 F CA 2.164 59.635 58.000 -0.881 0.000 1.264 337 F CB -0.659 37.646 39.000 -1.158 0.000 1.001 337 F HN 0.210 nan 8.300 nan 0.000 0.479 338 Q N -0.634 118.890 119.800 -0.462 0.000 2.167 338 Q HA -0.160 4.341 4.340 0.268 0.000 0.202 338 Q C 2.234 178.091 176.000 -0.239 0.000 0.970 338 Q CA 1.659 57.276 55.803 -0.309 0.000 0.855 338 Q CB -0.442 28.230 28.738 -0.111 0.000 0.911 338 Q HN 0.502 nan 8.270 nan 0.000 0.438 339 S N -0.084 115.447 115.700 -0.280 0.000 2.603 339 S HA 0.020 4.651 4.470 0.268 0.000 0.229 339 S C 0.728 175.170 174.600 -0.262 0.000 0.972 339 S CA -0.015 58.056 58.200 -0.215 0.000 0.935 339 S CB -0.235 62.846 63.200 -0.197 0.000 0.769 339 S HN 0.151 nan 8.310 nan 0.000 0.536 340 L N 3.246 124.237 121.223 -0.387 0.000 2.350 340 L HA 0.475 4.975 4.340 0.268 0.000 0.275 340 L C 0.331 177.156 176.870 -0.076 0.000 1.099 340 L CA -0.450 54.148 54.840 -0.404 0.000 0.808 340 L CB 0.537 42.170 42.059 -0.710 0.000 1.149 340 L HN 0.530 nan 8.230 nan 0.000 0.442 341 N N 1.967 120.583 118.700 -0.139 0.000 2.823 341 N HA 0.284 5.185 4.740 0.268 0.000 0.251 341 N C -2.718 172.607 175.510 -0.309 0.000 1.392 341 N CA -1.503 51.442 53.050 -0.175 0.000 0.864 341 N CB 2.232 40.671 38.487 -0.079 0.000 1.481 341 N HN 0.137 nan 8.380 nan 0.000 0.508 342 P HA -0.152 nan 4.420 nan 0.000 0.224 342 P C 0.370 177.171 177.300 -0.832 0.000 1.142 342 P CA 1.296 63.960 63.100 -0.727 0.000 0.778 342 P CB -0.114 30.959 31.700 -1.046 0.000 0.764 343 Y N 1.520 121.590 120.300 -0.385 0.000 2.262 343 Y HA -0.056 4.655 4.550 0.268 0.000 0.295 343 Y C 2.476 178.200 175.900 -0.294 0.000 1.121 343 Y CA 1.318 59.252 58.100 -0.276 0.000 1.144 343 Y CB -1.296 37.061 38.460 -0.172 0.000 1.043 343 Y HN 0.088 nan 8.280 nan 0.000 0.528 344 N N -0.546 118.083 118.700 -0.119 0.000 2.402 344 N HA -0.078 4.823 4.740 0.268 0.000 0.174 344 N C 0.380 175.763 175.510 -0.213 0.000 1.027 344 N CA 0.724 53.704 53.050 -0.117 0.000 0.891 344 N CB -0.569 37.865 38.487 -0.088 0.000 1.016 344 N HN 0.038 nan 8.380 nan 0.000 0.439 345 N N 0.633 119.111 118.700 -0.369 0.000 3.303 345 N HA 0.018 4.919 4.740 0.268 0.000 0.304 345 N C -0.086 175.241 175.510 -0.306 0.000 1.302 345 N CA -0.080 52.730 53.050 -0.401 0.000 1.213 345 N CB -0.466 37.544 38.487 -0.795 0.000 1.481 345 N HN 0.272 nan 8.380 nan 0.000 0.546 346 H N 0.097 119.119 119.070 -0.080 0.000 2.547 346 H HA 0.018 4.735 4.556 0.268 0.000 0.272 346 H C 1.495 176.806 175.328 -0.028 0.000 0.989 346 H CA 0.604 56.626 56.048 -0.043 0.000 1.214 346 H CB 0.504 30.244 29.762 -0.038 0.000 1.389 346 H HN 0.590 nan 8.280 nan 0.000 0.577 347 R N 0.636 121.179 120.500 0.072 0.000 2.236 347 R HA -0.037 4.464 4.340 0.268 0.000 0.208 347 R C 0.404 176.746 176.300 0.069 0.000 1.036 347 R CA 0.501 56.639 56.100 0.063 0.000 1.001 347 R CB 0.004 30.343 30.300 0.065 0.000 0.896 347 R HN -0.078 nan 8.270 nan 0.000 0.464 348 N N 2.420 121.163 118.700 0.072 0.000 2.589 348 N HA 0.130 5.031 4.740 0.268 0.000 0.232 348 N C -1.885 173.704 175.510 0.131 0.000 1.015 348 N CA -2.734 50.414 53.050 0.163 0.000 0.931 348 N CB 1.488 40.089 38.487 0.190 0.000 1.150 348 N HN -0.010 nan 8.380 nan 0.000 0.512 349 P HA -0.049 nan 4.420 nan 0.000 0.236 349 P C 0.269 177.374 177.300 -0.325 0.000 1.172 349 P CA 0.874 63.789 63.100 -0.308 0.000 0.759 349 P CB 0.082 31.408 31.700 -0.623 0.000 0.843 350 W N -2.811 118.598 121.300 0.181 0.000 2.998 350 W HA 0.202 5.024 4.660 0.270 0.000 0.336 350 W C 1.488 178.156 176.519 0.248 0.000 1.112 350 W CA -0.527 56.927 57.345 0.182 0.000 1.682 350 W CB -0.699 28.855 29.460 0.157 0.000 1.065 350 W HN -0.127 nan 8.180 nan 0.000 0.570 351 F N 2.207 122.330 119.950 0.288 0.000 2.126 351 F HA -0.199 4.489 4.527 0.268 0.000 0.299 351 F C 2.354 178.345 175.800 0.319 0.000 1.096 351 F CA 1.811 59.986 58.000 0.292 0.000 1.255 351 F CB -0.248 38.837 39.000 0.142 0.000 0.997 351 F HN -0.249 nan 8.300 nan 0.000 0.479 352 R N 0.201 120.806 120.500 0.175 0.000 2.082 352 R HA -0.203 4.297 4.340 0.268 0.000 0.234 352 R C 1.814 178.175 176.300 0.101 0.000 1.136 352 R CA 1.947 58.089 56.100 0.069 0.000 0.935 352 R CB -1.102 29.230 30.300 0.054 0.000 0.842 352 R HN 0.238 nan 8.270 nan 0.000 0.430 353 D N 0.490 120.977 120.400 0.145 0.000 2.133 353 D HA -0.224 4.577 4.640 0.268 0.000 0.192 353 D C 1.564 177.935 176.300 0.118 0.000 1.001 353 D CA 1.256 55.342 54.000 0.144 0.000 0.844 353 D CB -0.458 40.464 40.800 0.203 0.000 0.944 353 D HN 0.121 nan 8.370 nan 0.000 0.447 354 F N 0.625 120.571 119.950 -0.007 0.000 2.043 354 F HA -0.239 4.449 4.527 0.268 0.000 0.297 354 F C 2.236 177.895 175.800 -0.235 0.000 1.121 354 F CA 1.649 59.580 58.000 -0.115 0.000 1.199 354 F CB -0.610 38.297 39.000 -0.155 0.000 0.968 354 F HN 0.107 nan 8.300 nan 0.000 0.478 355 W N 1.766 122.634 121.300 -0.719 0.000 2.292 355 W HA -0.290 4.532 4.660 0.269 0.000 0.330 355 W C 2.324 178.546 176.519 -0.496 0.000 1.264 355 W CA 2.541 59.415 57.345 -0.786 0.000 1.235 355 W CB -0.877 28.301 29.460 -0.471 0.000 1.164 355 W HN 0.206 nan 8.180 nan 0.000 0.461 356 E N -0.412 119.786 120.200 -0.003 0.000 2.284 356 E HA -0.323 4.188 4.350 0.268 0.000 0.200 356 E C 2.060 178.591 176.600 -0.116 0.000 1.008 356 E CA 1.540 57.940 56.400 -0.001 0.000 0.829 356 E CB -0.357 29.384 29.700 0.068 0.000 0.744 356 E HN 0.498 nan 8.360 nan 0.000 0.491 357 Q N 0.782 120.453 119.800 -0.216 0.000 2.259 357 Q HA -0.072 4.429 4.340 0.268 0.000 0.201 357 Q C 2.105 177.909 176.000 -0.326 0.000 0.938 357 Q CA 0.535 56.218 55.803 -0.200 0.000 0.872 357 Q CB 0.180 28.846 28.738 -0.120 0.000 0.971 357 Q HN 0.017 nan 8.270 nan 0.000 0.494 358 K N -0.293 119.719 120.400 -0.648 0.000 2.097 358 K HA -0.106 4.375 4.320 0.268 0.000 0.206 358 K C 1.074 177.307 176.600 -0.611 0.000 1.049 358 K CA 1.295 57.096 56.287 -0.810 0.000 0.933 358 K CB -0.013 31.565 32.500 -1.536 0.000 0.717 358 K HN 0.247 nan 8.250 nan 0.000 0.442 359 F N 0.634 120.296 119.950 -0.480 0.000 2.678 359 F HA 0.170 4.858 4.527 0.268 0.000 0.305 359 F C -0.035 175.631 175.800 -0.225 0.000 1.090 359 F CA -0.806 56.968 58.000 -0.377 0.000 1.272 359 F CB 0.729 39.417 39.000 -0.519 0.000 1.060 359 F HN -0.036 nan 8.300 nan 0.000 0.576 360 Q N -0.042 119.732 119.800 -0.044 0.000 2.464 360 Q HA -0.201 4.300 4.340 0.268 0.000 0.304 360 Q C 0.116 176.120 176.000 0.006 0.000 1.401 360 Q CA 0.343 56.125 55.803 -0.035 0.000 0.806 360 Q CB -2.301 26.418 28.738 -0.031 0.000 1.134 360 Q HN 0.459 nan 8.270 nan 0.000 0.411 361 c N -0.317 118.303 118.600 0.032 0.000 1.719 361 c HA 0.732 5.463 4.570 0.268 0.000 0.292 361 c C 1.092 175.236 174.090 0.091 0.000 3.002 361 c CA 0.213 56.596 56.329 0.090 0.000 1.822 361 c CB 1.352 43.975 42.510 0.189 0.000 2.192 361 c HN 0.732 nan 8.230 nan 0.000 0.323 362 S N -1.224 114.549 115.700 0.121 0.000 2.816 362 S HA 0.325 4.956 4.470 0.268 0.000 0.282 362 S C -0.800 173.857 174.600 0.095 0.000 0.867 362 S CA -0.567 57.696 58.200 0.106 0.000 0.886 362 S CB 0.099 63.358 63.200 0.099 0.000 1.115 362 S HN 0.487 nan 8.310 nan 0.000 0.485 363 L N 1.224 122.489 121.223 0.070 0.000 3.610 363 L HA 0.534 5.035 4.340 0.268 0.000 0.178 363 L C 0.854 177.746 176.870 0.037 0.000 1.158 363 L CA 0.245 55.113 54.840 0.047 0.000 0.852 363 L CB -1.106 40.962 42.059 0.016 0.000 1.595 363 L HN 0.688 nan 8.230 nan 0.000 0.621 364 Q N -0.598 119.218 119.800 0.028 0.000 1.859 364 Q HA 0.181 4.682 4.340 0.268 0.000 0.180 364 Q C -0.105 175.908 176.000 0.020 0.000 0.765 364 Q CA 0.102 55.918 55.803 0.022 0.000 0.888 364 Q CB 1.092 29.840 28.738 0.017 0.000 1.230 364 Q HN 0.369 nan 8.270 nan 0.000 0.402 365 N N 1.158 119.874 118.700 0.026 0.000 2.818 365 N HA 0.208 5.109 4.740 0.268 0.000 0.301 365 N C -0.812 174.725 175.510 0.046 0.000 1.821 365 N CA 0.260 53.328 53.050 0.030 0.000 0.930 365 N CB 0.654 39.155 38.487 0.025 0.000 1.263 365 N HN 0.054 nan 8.380 nan 0.000 0.487 366 K N -0.027 120.400 120.400 0.044 0.000 2.428 366 K HA 0.416 4.897 4.320 0.268 0.000 0.279 366 K C -0.519 176.089 176.600 0.014 0.000 1.041 366 K CA -0.651 55.674 56.287 0.064 0.000 0.887 366 K CB 1.423 33.989 32.500 0.110 0.000 1.535 366 K HN -0.024 nan 8.250 nan 0.000 0.417 367 R N 0.988 121.484 120.500 -0.007 0.000 2.726 367 R HA 0.145 4.646 4.340 0.268 0.000 0.272 367 R C -0.067 176.002 176.300 -0.385 0.000 1.097 367 R CA -0.356 55.609 56.100 -0.226 0.000 1.198 367 R CB -0.284 29.808 30.300 -0.347 0.000 1.114 367 R HN 0.581 nan 8.270 nan 0.000 0.550 368 N N 2.511 120.967 118.700 -0.408 0.000 2.950 368 N HA -0.034 4.867 4.740 0.268 0.000 0.313 368 N C 0.048 175.378 175.510 -0.299 0.000 1.213 368 N CA 0.446 53.336 53.050 -0.266 0.000 1.184 368 N CB -0.067 38.322 38.487 -0.163 0.000 1.454 368 N HN 0.370 nan 8.380 nan 0.000 0.532 369 H N 0.726 119.805 119.070 0.014 0.000 3.678 369 H HA 0.547 5.264 4.556 0.268 0.000 0.241 369 H C 0.716 176.052 175.328 0.014 0.000 1.605 369 H CA -0.120 55.936 56.048 0.013 0.000 1.577 369 H CB 1.117 30.887 29.762 0.014 0.000 0.844 369 H HN 0.165 nan 8.280 nan 0.000 0.817 370 R N -0.596 120.016 120.500 0.186 0.000 2.781 370 R HA 0.255 4.755 4.340 0.268 0.000 0.268 370 R C -1.013 175.329 176.300 0.070 0.000 1.047 370 R CA -0.897 55.259 56.100 0.093 0.000 0.925 370 R CB 1.623 31.962 30.300 0.065 0.000 1.246 370 R HN 0.567 nan 8.270 nan 0.000 0.456 371 Q N 1.130 120.960 119.800 0.049 0.000 2.407 371 Q HA -0.119 4.382 4.340 0.268 0.000 0.323 371 Q C -0.965 175.064 176.000 0.048 0.000 1.421 371 Q CA -0.036 55.790 55.803 0.039 0.000 0.799 371 Q CB -0.335 28.419 28.738 0.026 0.000 1.073 371 Q HN 0.478 nan 8.270 nan 0.000 0.345 372 V N 1.779 121.723 119.914 0.049 0.000 3.524 372 V HA 0.047 4.328 4.120 0.268 0.000 0.303 372 V C 0.466 176.598 176.094 0.063 0.000 1.130 372 V CA 0.719 63.054 62.300 0.057 0.000 1.225 372 V CB 1.126 32.978 31.823 0.049 0.000 1.056 372 V HN 0.801 nan 8.190 nan 0.000 0.495 373 c N 3.932 122.583 118.600 0.085 0.000 2.382 373 c HA 0.390 5.121 4.570 0.268 0.000 0.327 373 c C -0.125 174.026 174.090 0.101 0.000 1.250 373 c CA -0.871 55.519 56.329 0.102 0.000 1.707 373 c CB 0.869 43.485 42.510 0.176 0.000 2.272 373 c HN 1.013 nan 8.230 nan 0.000 0.506 374 D N 2.125 122.567 120.400 0.071 0.000 2.426 374 D HA 0.007 4.808 4.640 0.268 0.000 0.261 374 D C 0.935 177.294 176.300 0.098 0.000 1.245 374 D CA 0.573 54.613 54.000 0.067 0.000 0.917 374 D CB 0.649 41.472 40.800 0.038 0.000 1.123 374 D HN 0.513 nan 8.370 nan 0.000 0.508 375 K N 2.636 123.062 120.400 0.043 0.000 2.585 375 K HA -0.125 4.356 4.320 0.268 0.000 0.194 375 K C 0.824 177.351 176.600 -0.122 0.000 1.037 375 K CA 0.677 56.971 56.287 0.012 0.000 0.964 375 K CB 0.069 32.493 32.500 -0.127 0.000 0.787 375 K HN 0.565 nan 8.250 nan 0.000 0.488 376 H N -0.086 119.018 119.070 0.056 0.000 2.551 376 H HA 0.100 4.817 4.556 0.268 0.000 0.271 376 H C 0.402 175.750 175.328 0.032 0.000 0.984 376 H CA -0.206 55.854 56.048 0.021 0.000 1.164 376 H CB 0.304 30.056 29.762 -0.016 0.000 1.437 376 H HN 0.009 nan 8.280 nan 0.000 0.550 377 L N 1.378 122.683 121.223 0.138 0.000 2.483 377 L HA 0.319 4.820 4.340 0.268 0.000 0.275 377 L C 0.507 177.512 176.870 0.224 0.000 1.220 377 L CA 0.237 55.050 54.840 -0.044 0.000 0.833 377 L CB 0.290 42.146 42.059 -0.338 0.000 1.102 377 L HN 0.211 nan 8.230 nan 0.000 0.490 378 A N 3.748 126.612 122.820 0.073 0.000 2.594 378 A HA 0.533 5.014 4.320 0.268 0.000 0.296 378 A C -0.859 176.875 177.584 0.249 0.000 1.056 378 A CA -0.670 51.556 52.037 0.315 0.000 0.693 378 A CB 0.619 19.743 19.000 0.206 0.000 1.278 378 A HN 0.487 nan 8.150 nan 0.000 0.408 379 I N 2.314 123.046 120.570 0.271 0.000 2.533 379 I HA 0.393 4.724 4.170 0.268 0.000 0.284 379 I C 0.119 176.309 176.117 0.123 0.000 1.109 379 I CA 0.563 61.950 61.300 0.145 0.000 1.412 379 I CB 0.450 38.392 38.000 -0.097 0.000 1.396 379 I HN 0.865 nan 8.210 nan 0.000 0.543 380 D N 1.740 122.259 120.400 0.198 0.000 2.768 380 D HA 0.178 4.979 4.640 0.268 0.000 0.327 380 D C 0.533 176.976 176.300 0.239 0.000 1.302 380 D CA -0.525 53.589 54.000 0.189 0.000 0.897 380 D CB 0.508 41.375 40.800 0.110 0.000 1.420 380 D HN 0.299 nan 8.370 nan 0.000 0.494 381 S N -0.637 115.161 115.700 0.163 0.000 2.440 381 S HA -0.234 4.397 4.470 0.268 0.000 0.240 381 S C 1.702 176.342 174.600 0.067 0.000 1.014 381 S CA 1.503 59.767 58.200 0.107 0.000 0.980 381 S CB -0.865 62.376 63.200 0.067 0.000 0.775 381 S HN 0.645 nan 8.310 nan 0.000 0.499 382 S N 2.385 118.129 115.700 0.073 0.000 2.486 382 S HA 0.047 4.678 4.470 0.268 0.000 0.220 382 S C 1.268 175.904 174.600 0.059 0.000 1.011 382 S CA 0.291 58.518 58.200 0.046 0.000 0.921 382 S CB -0.334 62.884 63.200 0.030 0.000 0.785 382 S HN 0.706 nan 8.310 nan 0.000 0.517 383 N N -0.257 118.512 118.700 0.115 0.000 2.159 383 N HA 0.154 5.055 4.740 0.268 0.000 0.217 383 N C -0.467 175.168 175.510 0.208 0.000 1.223 383 N CA -0.482 52.650 53.050 0.138 0.000 0.896 383 N CB -0.094 38.499 38.487 0.176 0.000 1.064 383 N HN 0.606 nan 8.380 nan 0.000 0.518 384 Y N 0.265 120.625 120.300 0.099 0.000 2.470 384 Y HA 0.585 5.296 4.550 0.269 0.000 0.341 384 Y C -1.686 174.279 175.900 0.108 0.000 1.021 384 Y CA -0.991 57.193 58.100 0.140 0.000 1.025 384 Y CB 1.705 40.309 38.460 0.240 0.000 1.266 384 Y HN 0.025 nan 8.280 nan 0.000 0.448 385 E N 5.031 124.708 120.200 -0.873 0.000 2.256 385 E HA 0.208 4.718 4.350 0.268 0.000 0.268 385 E C -1.391 174.753 176.600 -0.760 0.000 0.877 385 E CA -0.959 54.954 56.400 -0.810 0.000 0.757 385 E CB 1.857 31.381 29.700 -0.294 0.000 1.183 385 E HN 0.881 nan 8.360 nan 0.000 0.418 386 Q N 2.890 122.349 119.800 -0.568 0.000 2.269 386 Q HA -0.087 4.414 4.340 0.268 0.000 0.300 386 Q C -0.096 175.889 176.000 -0.025 0.000 1.070 386 Q CA 0.364 56.140 55.803 -0.045 0.000 0.957 386 Q CB 0.629 29.432 28.738 0.107 0.000 1.131 386 Q HN 0.427 nan 8.270 nan 0.000 0.377 387 E N 2.269 122.488 120.200 0.032 0.000 2.452 387 E HA -0.105 4.406 4.350 0.268 0.000 0.261 387 E C 0.451 177.039 176.600 -0.021 0.000 0.987 387 E CA 0.372 56.762 56.400 -0.017 0.000 0.926 387 E CB 1.210 30.894 29.700 -0.026 0.000 0.934 387 E HN 0.813 nan 8.360 nan 0.000 0.452 388 S N 3.861 119.535 115.700 -0.043 0.000 2.392 388 S HA -0.187 4.444 4.470 0.268 0.000 0.232 388 S C 1.229 175.878 174.600 0.081 0.000 1.041 388 S CA 1.682 59.872 58.200 -0.018 0.000 1.026 388 S CB 0.106 63.257 63.200 -0.082 0.000 0.845 388 S HN 0.485 nan 8.310 nan 0.000 0.465 389 K N 0.267 120.736 120.400 0.115 0.000 2.374 389 K HA 0.235 4.716 4.320 0.268 0.000 0.196 389 K C 1.451 178.162 176.600 0.186 0.000 1.023 389 K CA -0.217 56.253 56.287 0.305 0.000 1.103 389 K CB 0.121 32.792 32.500 0.285 0.000 0.848 389 K HN 0.333 nan 8.250 nan 0.000 0.528 390 I N 1.898 122.459 120.570 -0.014 0.000 2.185 390 I HA -0.366 3.965 4.170 0.268 0.000 0.246 390 I C 2.361 178.395 176.117 -0.139 0.000 1.088 390 I CA 1.668 62.862 61.300 -0.177 0.000 1.347 390 I CB -0.709 37.101 38.000 -0.317 0.000 1.041 390 I HN 0.375 nan 8.210 nan 0.000 0.415 391 M N 0.087 119.603 119.600 -0.140 0.000 2.195 391 M HA -0.264 4.377 4.480 0.268 0.000 0.260 391 M C 2.227 178.397 176.300 -0.215 0.000 1.066 391 M CA 2.025 57.197 55.300 -0.215 0.000 1.089 391 M CB -0.216 32.170 32.600 -0.358 0.000 1.377 391 M HN 0.050 nan 8.290 nan 0.000 0.411 392 F N -0.828 119.139 119.950 0.029 0.000 2.367 392 F HA -0.100 4.588 4.527 0.269 0.000 0.298 392 F C 2.143 178.021 175.800 0.130 0.000 1.094 392 F CA 0.622 58.674 58.000 0.085 0.000 1.409 392 F CB -0.535 38.538 39.000 0.123 0.000 1.064 392 F HN -0.075 nan 8.300 nan 0.000 0.528 393 V N -0.786 119.246 119.914 0.196 0.000 2.307 393 V HA -0.221 4.059 4.120 0.268 0.000 0.245 393 V C 2.260 178.442 176.094 0.147 0.000 1.045 393 V CA 1.349 63.697 62.300 0.080 0.000 1.024 393 V CB -0.629 31.075 31.823 -0.198 0.000 0.651 393 V HN 0.138 nan 8.190 nan 0.000 0.449 394 V N 0.748 120.722 119.914 0.100 0.000 2.295 394 V HA -0.242 4.039 4.120 0.268 0.000 0.246 394 V C 2.351 178.582 176.094 0.229 0.000 1.049 394 V CA 2.216 64.633 62.300 0.195 0.000 1.024 394 V CB -0.850 31.088 31.823 0.193 0.000 0.648 394 V HN 0.560 nan 8.190 nan 0.000 0.447 395 N N 0.342 119.119 118.700 0.128 0.000 2.223 395 N HA -0.110 4.791 4.740 0.268 0.000 0.185 395 N C 1.751 177.407 175.510 0.244 0.000 1.016 395 N CA 1.539 54.661 53.050 0.121 0.000 0.863 395 N CB -0.461 38.047 38.487 0.036 0.000 0.983 395 N HN 0.518 nan 8.380 nan 0.000 0.429 396 A N 0.380 123.371 122.820 0.284 0.000 1.854 396 A HA -0.039 4.442 4.320 0.268 0.000 0.214 396 A C 2.392 180.139 177.584 0.272 0.000 1.192 396 A CA 1.191 53.417 52.037 0.315 0.000 0.611 396 A CB -0.796 18.412 19.000 0.346 0.000 0.832 396 A HN 0.080 nan 8.150 nan 0.000 0.442 397 V N -1.406 118.666 119.914 0.262 0.000 2.469 397 V HA -0.277 4.004 4.120 0.268 0.000 0.251 397 V C 2.336 178.524 176.094 0.157 0.000 1.064 397 V CA 1.907 64.319 62.300 0.186 0.000 1.066 397 V CB -1.062 30.869 31.823 0.179 0.000 0.667 397 V HN 0.638 nan 8.190 nan 0.000 0.461 398 Y N 0.259 120.635 120.300 0.126 0.000 2.395 398 Y HA 0.063 4.774 4.550 0.268 0.000 0.293 398 Y C 2.431 178.477 175.900 0.243 0.000 1.123 398 Y CA 0.786 58.982 58.100 0.160 0.000 1.227 398 Y CB -0.580 37.962 38.460 0.138 0.000 1.012 398 Y HN 0.181 nan 8.280 nan 0.000 0.552 399 A N -0.664 122.374 122.820 0.364 0.000 1.930 399 A HA -0.210 4.271 4.320 0.268 0.000 0.217 399 A C 2.177 179.923 177.584 0.269 0.000 1.175 399 A CA 1.767 54.054 52.037 0.416 0.000 0.627 399 A CB -0.628 18.756 19.000 0.640 0.000 0.815 399 A HN 0.416 nan 8.150 nan 0.000 0.443 400 M N 0.036 119.677 119.600 0.068 0.000 2.099 400 M HA 0.024 4.665 4.480 0.268 0.000 0.262 400 M C 2.226 178.501 176.300 -0.043 0.000 1.067 400 M CA 1.674 56.893 55.300 -0.135 0.000 1.124 400 M CB -0.566 31.955 32.600 -0.131 0.000 1.353 400 M HN 0.377 nan 8.290 nan 0.000 0.410 401 A N -0.629 122.176 122.820 -0.024 0.000 1.865 401 A HA -0.252 4.229 4.320 0.268 0.000 0.217 401 A C 2.187 179.759 177.584 -0.021 0.000 1.191 401 A CA 2.103 54.089 52.037 -0.085 0.000 0.623 401 A CB -1.502 17.349 19.000 -0.249 0.000 0.826 401 A HN 0.699 nan 8.150 nan 0.000 0.444 402 H N -0.608 118.489 119.070 0.045 0.000 2.353 402 H HA -0.147 4.570 4.556 0.269 0.000 0.298 402 H C 2.574 177.994 175.328 0.153 0.000 1.103 402 H CA 1.665 57.783 56.048 0.116 0.000 1.293 402 H CB -0.313 29.533 29.762 0.140 0.000 1.372 402 H HN 0.547 nan 8.280 nan 0.000 0.501 403 A N 1.107 124.068 122.820 0.235 0.000 1.858 403 A HA -0.128 4.353 4.320 0.268 0.000 0.216 403 A C 2.743 180.381 177.584 0.089 0.000 1.190 403 A CA 1.139 53.277 52.037 0.169 0.000 0.617 403 A CB -0.957 18.107 19.000 0.107 0.000 0.827 403 A HN 0.277 nan 8.150 nan 0.000 0.443 404 L N -1.429 119.817 121.223 0.039 0.000 2.079 404 L HA -0.253 4.248 4.340 0.268 0.000 0.210 404 L C 2.651 179.537 176.870 0.026 0.000 1.081 404 L CA 1.927 56.776 54.840 0.014 0.000 0.752 404 L CB -0.712 41.339 42.059 -0.013 0.000 0.896 404 L HN 0.678 nan 8.230 nan 0.000 0.433 405 H N 0.372 119.419 119.070 -0.039 0.000 2.321 405 H HA -0.213 4.504 4.556 0.268 0.000 0.300 405 H C 2.338 177.661 175.328 -0.008 0.000 1.087 405 H CA 1.993 58.012 56.048 -0.048 0.000 1.319 405 H CB 0.114 29.810 29.762 -0.110 0.000 1.379 405 H HN 0.093 nan 8.280 nan 0.000 0.501 406 K N -0.266 120.159 120.400 0.043 0.000 2.148 406 K HA -0.149 4.332 4.320 0.268 0.000 0.204 406 K C 2.326 178.899 176.600 -0.045 0.000 1.050 406 K CA 1.397 57.686 56.287 0.005 0.000 0.942 406 K CB -0.115 32.449 32.500 0.106 0.000 0.724 406 K HN 0.398 nan 8.250 nan 0.000 0.446 407 M N 0.909 120.496 119.600 -0.021 0.000 2.132 407 M HA -0.215 4.426 4.480 0.268 0.000 0.263 407 M C 2.171 178.437 176.300 -0.056 0.000 1.065 407 M CA 1.859 57.146 55.300 -0.021 0.000 1.122 407 M CB -0.053 32.548 32.600 0.002 0.000 1.365 407 M HN 0.135 nan 8.290 nan 0.000 0.411 408 Q N 0.506 120.251 119.800 -0.093 0.000 2.119 408 Q HA -0.150 4.351 4.340 0.268 0.000 0.201 408 Q C 1.667 177.588 176.000 -0.131 0.000 0.972 408 Q CA 1.884 57.624 55.803 -0.104 0.000 0.847 408 Q CB -0.619 28.052 28.738 -0.112 0.000 0.903 408 Q HN 0.513 nan 8.270 nan 0.000 0.433 409 R N -0.245 120.135 120.500 -0.201 0.000 2.148 409 R HA -0.024 4.477 4.340 0.268 0.000 0.227 409 R C 2.052 178.301 176.300 -0.085 0.000 1.103 409 R CA 1.620 57.621 56.100 -0.165 0.000 0.983 409 R CB -0.271 29.905 30.300 -0.206 0.000 0.874 409 R HN 0.367 nan 8.270 nan 0.000 0.451 410 T N 1.257 115.771 114.554 -0.066 0.000 2.809 410 T HA 0.050 4.561 4.350 0.268 0.000 0.260 410 T C 1.782 176.466 174.700 -0.028 0.000 1.039 410 T CA 0.805 62.885 62.100 -0.035 0.000 1.141 410 T CB 0.064 68.921 68.868 -0.020 0.000 0.869 410 T HN 0.121 nan 8.240 nan 0.000 0.437 411 L N 0.125 121.331 121.223 -0.029 0.000 2.446 411 L HA 0.197 4.698 4.340 0.268 0.000 0.219 411 L C 0.474 177.329 176.870 -0.024 0.000 1.116 411 L CA 0.271 55.098 54.840 -0.020 0.000 0.844 411 L CB 0.022 42.072 42.059 -0.014 0.000 0.970 411 L HN 0.248 nan 8.230 nan 0.000 0.457 412 c N 1.200 119.779 118.600 -0.035 0.000 3.075 412 c HA 0.263 4.994 4.570 0.268 0.000 0.262 412 c C -0.753 173.315 174.090 -0.038 0.000 1.371 412 c CA -0.957 55.351 56.329 -0.035 0.000 1.594 412 c CB -0.104 42.382 42.510 -0.040 0.000 1.849 412 c HN 0.199 nan 8.230 nan 0.000 0.475 413 P HA -0.138 nan 4.420 nan 0.000 0.228 413 P C 1.013 178.299 177.300 -0.023 0.000 1.151 413 P CA 1.437 64.521 63.100 -0.026 0.000 0.770 413 P CB 0.425 32.114 31.700 -0.018 0.000 0.786 414 Q N -0.307 119.480 119.800 -0.022 0.000 2.259 414 Q HA 0.054 4.555 4.340 0.268 0.000 0.201 414 Q C 1.189 177.176 176.000 -0.021 0.000 0.938 414 Q CA 1.040 56.832 55.803 -0.019 0.000 0.872 414 Q CB 0.128 28.857 28.738 -0.015 0.000 0.971 414 Q HN 0.340 nan 8.270 nan 0.000 0.494 415 T N -2.298 112.241 114.554 -0.026 0.000 2.718 415 T HA 0.305 4.815 4.350 0.268 0.000 0.267 415 T C 0.730 175.409 174.700 -0.035 0.000 0.957 415 T CA -0.203 61.880 62.100 -0.027 0.000 1.025 415 T CB 1.274 70.128 68.868 -0.024 0.000 1.355 415 T HN 0.072 nan 8.240 nan 0.000 0.572 416 T N -2.689 111.845 114.554 -0.034 0.000 3.132 416 T HA 0.397 4.908 4.350 0.268 0.000 0.274 416 T C 0.171 174.851 174.700 -0.033 0.000 1.011 416 T CA -0.533 61.545 62.100 -0.037 0.000 0.899 416 T CB -0.250 68.599 68.868 -0.032 0.000 1.089 416 T HN 0.481 nan 8.240 nan 0.000 0.543 417 K N 0.760 121.142 120.400 -0.030 0.000 2.139 417 K HA 0.476 4.957 4.320 0.268 0.000 0.243 417 K C -0.543 176.041 176.600 -0.026 0.000 0.983 417 K CA -1.123 55.149 56.287 -0.025 0.000 0.890 417 K CB 1.175 33.663 32.500 -0.020 0.000 1.090 417 K HN 0.016 nan 8.250 nan 0.000 0.445 418 L N 3.833 125.044 121.223 -0.022 0.000 2.617 418 L HA 0.017 4.518 4.340 0.268 0.000 0.282 418 L C 0.471 177.331 176.870 -0.016 0.000 1.174 418 L CA 0.191 55.019 54.840 -0.019 0.000 1.016 418 L CB -1.171 40.880 42.059 -0.015 0.000 1.337 418 L HN 0.793 nan 8.230 nan 0.000 0.460 419 c N 2.305 120.894 118.600 -0.018 0.000 2.633 419 c HA 0.184 4.915 4.570 0.268 0.000 0.345 419 c C 1.862 175.946 174.090 -0.010 0.000 1.384 419 c CA -0.908 55.413 56.329 -0.014 0.000 2.418 419 c CB 0.525 43.025 42.510 -0.016 0.000 2.425 419 c HN 0.758 nan 8.230 nan 0.000 0.705 420 D N 0.754 121.149 120.400 -0.007 0.000 2.182 420 D HA -0.116 4.684 4.640 0.268 0.000 0.201 420 D C 2.299 178.599 176.300 -0.002 0.000 0.986 420 D CA 2.075 56.073 54.000 -0.003 0.000 0.847 420 D CB -0.507 40.291 40.800 -0.002 0.000 0.942 420 D HN 0.830 nan 8.370 nan 0.000 0.467 421 A N 0.582 123.400 122.820 -0.003 0.000 2.019 421 A HA -0.110 4.371 4.320 0.268 0.000 0.219 421 A C 2.057 179.641 177.584 0.001 0.000 1.164 421 A CA 1.025 53.061 52.037 -0.001 0.000 0.644 421 A CB -0.269 18.729 19.000 -0.004 0.000 0.805 421 A HN 0.148 nan 8.150 nan 0.000 0.449 422 M N -1.749 117.849 119.600 -0.002 0.000 2.383 422 M HA 0.106 4.747 4.480 0.268 0.000 0.247 422 M C 1.297 177.598 176.300 0.002 0.000 1.117 422 M CA 0.301 55.600 55.300 -0.001 0.000 0.995 422 M CB 0.233 32.828 32.600 -0.009 0.000 1.480 422 M HN 0.175 nan 8.290 nan 0.000 0.485 423 K N 1.985 122.386 120.400 0.003 0.000 2.147 423 K HA 0.017 4.498 4.320 0.268 0.000 0.205 423 K C 0.754 177.360 176.600 0.010 0.000 1.049 423 K CA 0.890 57.180 56.287 0.004 0.000 0.936 423 K CB -0.000 32.502 32.500 0.004 0.000 0.722 423 K HN 0.483 nan 8.250 nan 0.000 0.446 424 I N -1.007 119.571 120.570 0.014 0.000 2.493 424 I HA 0.284 4.615 4.170 0.268 0.000 0.279 424 I C -0.880 175.252 176.117 0.026 0.000 1.045 424 I CA -0.870 60.442 61.300 0.021 0.000 1.106 424 I CB 1.079 39.093 38.000 0.023 0.000 1.216 424 I HN -0.251 nan 8.210 nan 0.000 0.459 425 L N 4.502 125.742 121.223 0.028 0.000 2.490 425 L HA 0.124 4.625 4.340 0.268 0.000 0.274 425 L C 0.454 177.355 176.870 0.052 0.000 1.201 425 L CA 0.334 55.195 54.840 0.036 0.000 0.869 425 L CB 0.308 42.388 42.059 0.034 0.000 1.123 425 L HN 0.660 nan 8.230 nan 0.000 0.484 426 D N 2.490 122.924 120.400 0.057 0.000 2.441 426 D HA 0.116 4.917 4.640 0.268 0.000 0.221 426 D C 1.086 177.452 176.300 0.110 0.000 1.156 426 D CA -0.134 53.911 54.000 0.075 0.000 0.896 426 D CB 1.615 42.453 40.800 0.063 0.000 1.028 426 D HN 0.650 nan 8.370 nan 0.000 0.509 427 G N 3.988 112.874 108.800 0.142 0.000 2.442 427 G HA2 -0.309 3.812 3.960 0.268 0.000 0.219 427 G HA3 -0.309 3.812 3.960 0.268 0.000 0.219 427 G C 1.425 176.517 174.900 0.321 0.000 1.141 427 G CA 0.750 45.983 45.100 0.222 0.000 0.763 427 G HN 0.501 nan 8.290 nan 0.000 0.554 428 K N 0.146 120.728 120.400 0.304 0.000 2.026 428 K HA -0.099 4.382 4.320 0.268 0.000 0.208 428 K C 2.547 179.227 176.600 0.134 0.000 1.048 428 K CA 1.166 57.587 56.287 0.223 0.000 0.929 428 K CB -0.054 32.559 32.500 0.187 0.000 0.713 428 K HN 0.007 nan 8.250 nan 0.000 0.439 429 K N 0.852 121.321 120.400 0.114 0.000 2.026 429 K HA -0.159 4.322 4.320 0.268 0.000 0.208 429 K C 2.114 178.766 176.600 0.087 0.000 1.048 429 K CA 0.882 57.217 56.287 0.079 0.000 0.929 429 K CB -0.591 31.945 32.500 0.060 0.000 0.713 429 K HN 0.165 nan 8.250 nan 0.000 0.439 430 L N 0.527 121.817 121.223 0.112 0.000 2.043 430 L HA -0.216 4.285 4.340 0.268 0.000 0.212 430 L C 2.247 179.208 176.870 0.151 0.000 1.075 430 L CA 1.712 56.618 54.840 0.110 0.000 0.752 430 L CB -0.821 41.298 42.059 0.101 0.000 0.891 430 L HN 0.178 nan 8.230 nan 0.000 0.432 431 Y N 0.625 120.957 120.300 0.053 0.000 2.352 431 Y HA -0.105 4.606 4.550 0.268 0.000 0.292 431 Y C 1.085 176.978 175.900 -0.011 0.000 1.136 431 Y CA 1.257 59.380 58.100 0.038 0.000 1.227 431 Y CB 0.009 38.366 38.460 -0.171 0.000 0.991 431 Y HN 0.208 nan 8.280 nan 0.000 0.545 432 K N 0.533 120.921 120.400 -0.021 0.000 3.082 432 K HA 0.176 4.657 4.320 0.268 0.000 0.203 432 K C -0.023 176.555 176.600 -0.038 0.000 1.177 432 K CA 0.144 56.378 56.287 -0.088 0.000 1.041 432 K CB 0.795 33.278 32.500 -0.029 0.000 1.312 432 K HN 0.224 nan 8.250 nan 0.000 0.526 433 E N -0.774 119.412 120.200 -0.024 0.000 2.410 433 E HA -0.032 4.479 4.350 0.268 0.000 0.188 433 E C 0.501 177.139 176.600 0.064 0.000 0.980 433 E CA 0.066 56.481 56.400 0.025 0.000 1.513 433 E CB 0.100 29.831 29.700 0.051 0.000 2.654 433 E HN 0.332 nan 8.360 nan 0.000 1.016 434 Y N 0.903 121.114 120.300 -0.148 0.000 2.343 434 Y HA 0.283 4.994 4.550 0.268 0.000 0.294 434 Y C 1.449 177.175 175.900 -0.291 0.000 1.122 434 Y CA 1.043 59.027 58.100 -0.193 0.000 1.173 434 Y CB -0.052 38.249 38.460 -0.265 0.000 1.077 434 Y HN 0.054 nan 8.280 nan 0.000 0.542 435 L N 0.008 120.816 121.223 -0.692 0.000 2.131 435 L HA -0.180 4.321 4.340 0.268 0.000 0.210 435 L C 1.646 178.354 176.870 -0.270 0.000 1.092 435 L CA 1.065 55.488 54.840 -0.695 0.000 0.759 435 L CB -0.388 41.318 42.059 -0.588 0.000 0.903 435 L HN 0.198 nan 8.230 nan 0.000 0.435 436 L N -0.348 120.773 121.223 -0.169 0.000 2.660 436 L HA 0.026 4.527 4.340 0.268 0.000 0.238 436 L C 0.459 177.319 176.870 -0.016 0.000 1.161 436 L CA -0.172 54.625 54.840 -0.072 0.000 0.937 436 L CB -0.487 41.539 42.059 -0.055 0.000 1.122 436 L HN -0.011 nan 8.230 nan 0.000 0.435 437 K N 1.968 122.380 120.400 0.020 0.000 2.276 437 K HA 0.472 4.953 4.320 0.268 0.000 0.283 437 K C -0.688 175.916 176.600 0.007 0.000 1.044 437 K CA 0.135 56.468 56.287 0.077 0.000 0.944 437 K CB 0.546 33.174 32.500 0.213 0.000 1.012 437 K HN 0.048 nan 8.250 nan 0.000 0.472 438 I N 5.342 125.886 120.570 -0.044 0.000 2.529 438 I HA 0.216 4.547 4.170 0.268 0.000 0.284 438 I C -0.691 175.318 176.117 -0.179 0.000 1.088 438 I CA -0.744 60.472 61.300 -0.140 0.000 1.062 438 I CB 1.551 39.471 38.000 -0.132 0.000 1.218 438 I HN 0.578 nan 8.210 nan 0.000 0.442 439 Q N 6.382 126.014 119.800 -0.281 0.000 2.456 439 Q HA 0.468 4.969 4.340 0.268 0.000 0.284 439 Q C -1.955 173.831 176.000 -0.356 0.000 1.061 439 Q CA -0.664 54.962 55.803 -0.296 0.000 0.799 439 Q CB 2.480 30.903 28.738 -0.525 0.000 1.445 439 Q HN 0.358 nan 8.270 nan 0.000 0.411 440 F N 1.340 121.175 119.950 -0.192 0.000 2.467 440 F HA 0.204 4.892 4.527 0.269 0.000 0.362 440 F C 0.829 176.500 175.800 -0.215 0.000 1.090 440 F CA 0.289 58.183 58.000 -0.176 0.000 1.202 440 F CB 1.103 40.017 39.000 -0.142 0.000 1.113 440 F HN 0.401 nan 8.300 nan 0.000 0.541 441 T N 3.703 118.199 114.554 -0.096 0.000 2.723 441 T HA 0.075 4.586 4.350 0.268 0.000 0.260 441 T C 0.487 175.031 174.700 -0.259 0.000 1.019 441 T CA 0.129 62.125 62.100 -0.174 0.000 1.155 441 T CB -0.099 68.675 68.868 -0.157 0.000 1.024 441 T HN 0.829 nan 8.240 nan 0.000 0.491 442 A N 6.704 129.241 122.820 -0.472 0.000 2.616 442 A HA 0.058 4.539 4.320 0.268 0.000 0.242 442 A C -0.249 176.849 177.584 -0.810 0.000 0.987 442 A CA -0.772 50.712 52.037 -0.921 0.000 0.800 442 A CB -0.461 17.516 19.000 -1.705 0.000 0.883 442 A HN 0.681 nan 8.150 nan 0.000 0.496 443 P HA -0.274 nan 4.420 nan 0.000 0.230 443 P C 0.779 177.967 177.300 -0.187 0.000 1.153 443 P CA 2.119 64.964 63.100 -0.424 0.000 0.891 443 P CB -0.325 31.140 31.700 -0.390 0.000 0.773 444 F N -2.576 117.341 119.950 -0.056 0.000 2.724 444 F HA -0.071 4.616 4.527 0.268 0.000 0.297 444 F C 1.261 177.047 175.800 -0.022 0.000 1.200 444 F CA -0.232 57.769 58.000 0.001 0.000 1.468 444 F CB -0.577 38.452 39.000 0.049 0.000 1.116 444 F HN 0.000 nan 8.300 nan 0.000 0.599 445 N N 1.743 120.469 118.700 0.044 0.000 2.399 445 N HA 0.206 5.107 4.740 0.268 0.000 0.280 445 N C -2.723 172.771 175.510 -0.026 0.000 1.008 445 N CA -1.790 51.255 53.050 -0.008 0.000 0.894 445 N CB 1.982 40.428 38.487 -0.069 0.000 1.273 445 N HN -0.179 nan 8.380 nan 0.000 0.486 446 P HA 0.094 nan 4.420 nan 0.000 0.273 446 P C -0.062 177.205 177.300 -0.054 0.000 1.250 446 P CA -0.051 63.031 63.100 -0.031 0.000 0.793 446 P CB 0.717 32.405 31.700 -0.019 0.000 1.011 447 N N 0.459 119.127 118.700 -0.053 0.000 4.978 447 N HA -0.275 4.626 4.740 0.268 0.000 0.303 447 N C -0.410 175.080 175.510 -0.033 0.000 0.902 447 N CA 1.508 54.526 53.050 -0.054 0.000 1.111 447 N CB -1.370 37.087 38.487 -0.051 0.000 0.776 447 N HN 0.648 nan 8.380 nan 0.000 0.578 448 K N -2.284 118.118 120.400 0.003 0.000 2.617 448 K HA 0.237 4.718 4.320 0.268 0.000 0.184 448 K C 1.059 177.737 176.600 0.130 0.000 1.295 448 K CA 0.211 56.585 56.287 0.146 0.000 1.112 448 K CB 0.765 33.322 32.500 0.094 0.000 1.069 448 K HN 0.574 nan 8.250 nan 0.000 0.570 449 G N 1.066 109.883 108.800 0.028 0.000 2.459 449 G HA2 -0.020 4.101 3.960 0.268 0.000 0.213 449 G HA3 -0.020 4.101 3.960 0.268 0.000 0.213 449 G C 1.087 175.973 174.900 -0.024 0.000 1.155 449 G CA 0.482 45.586 45.100 0.006 0.000 0.811 449 G HN 0.211 nan 8.290 nan 0.000 0.534 450 A N 1.133 123.920 122.820 -0.055 0.000 2.604 450 A HA 0.302 4.783 4.320 0.268 0.000 0.248 450 A C 0.696 178.225 177.584 -0.092 0.000 1.466 450 A CA 0.299 52.287 52.037 -0.082 0.000 1.222 450 A CB -0.842 18.078 19.000 -0.133 0.000 0.945 450 A HN 0.393 nan 8.150 nan 0.000 0.600 451 D N 0.587 120.944 120.400 -0.071 0.000 3.091 451 D HA -0.156 4.645 4.640 0.268 0.000 0.215 451 D C 0.336 176.553 176.300 -0.138 0.000 1.214 451 D CA 1.113 55.052 54.000 -0.103 0.000 0.870 451 D CB -0.650 40.090 40.800 -0.100 0.000 0.874 451 D HN 0.603 nan 8.370 nan 0.000 0.393 452 S N 1.951 117.571 115.700 -0.133 0.000 2.519 452 S HA 0.342 4.973 4.470 0.268 0.000 0.245 452 S C 0.876 175.337 174.600 -0.233 0.000 1.152 452 S CA -0.868 57.241 58.200 -0.151 0.000 1.175 452 S CB -0.334 62.809 63.200 -0.095 0.000 0.829 452 S HN 0.474 nan 8.310 nan 0.000 0.472 453 I N -0.565 119.801 120.570 -0.339 0.000 2.392 453 I HA 0.765 5.096 4.170 0.268 0.000 0.295 453 I C -0.199 175.711 176.117 -0.344 0.000 0.985 453 I CA -1.404 59.608 61.300 -0.480 0.000 1.221 453 I CB 1.863 39.497 38.000 -0.610 0.000 1.366 453 I HN 0.066 nan 8.210 nan 0.000 0.467 454 V N 4.987 124.697 119.914 -0.339 0.000 2.394 454 V HA 0.740 5.021 4.120 0.268 0.000 0.282 454 V C -0.301 175.547 176.094 -0.411 0.000 1.031 454 V CA -0.081 62.013 62.300 -0.344 0.000 0.881 454 V CB 0.964 32.623 31.823 -0.272 0.000 0.982 454 V HN 1.129 nan 8.190 nan 0.000 0.451 455 K N 4.218 124.291 120.400 -0.546 0.000 2.499 455 K HA 0.727 5.208 4.320 0.268 0.000 0.284 455 K C -1.782 174.365 176.600 -0.756 0.000 1.039 455 K CA -0.942 55.047 56.287 -0.496 0.000 0.873 455 K CB 1.692 34.042 32.500 -0.250 0.000 1.545 455 K HN 0.484 nan 8.250 nan 0.000 0.402 456 F N 0.196 120.053 119.950 -0.155 0.000 2.599 456 F HA 0.325 5.013 4.527 0.268 0.000 0.311 456 F C -0.337 175.399 175.800 -0.106 0.000 1.076 456 F CA -0.753 57.164 58.000 -0.138 0.000 0.937 456 F CB 1.825 40.677 39.000 -0.247 0.000 1.282 456 F HN 0.523 nan 8.300 nan 0.000 0.460 457 D N -0.336 120.164 120.400 0.167 0.000 2.346 457 D HA 0.123 4.924 4.640 0.268 0.000 0.249 457 D C 1.349 177.625 176.300 -0.040 0.000 1.308 457 D CA 0.584 54.632 54.000 0.081 0.000 0.987 457 D CB 0.507 41.444 40.800 0.229 0.000 1.114 457 D HN 0.697 nan 8.370 nan 0.000 0.529 458 T N -2.545 111.855 114.554 -0.256 0.000 3.055 458 T HA -0.046 4.465 4.350 0.268 0.000 0.265 458 T C 1.460 175.953 174.700 -0.345 0.000 1.111 458 T CA 0.748 62.626 62.100 -0.371 0.000 1.118 458 T CB -0.374 68.154 68.868 -0.567 0.000 0.909 458 T HN 0.308 nan 8.240 nan 0.000 0.501 459 F N 1.435 121.440 119.950 0.091 0.000 2.754 459 F HA 0.457 5.146 4.527 0.270 0.000 0.297 459 F C 2.013 177.911 175.800 0.162 0.000 1.122 459 F CA -0.042 58.036 58.000 0.129 0.000 1.400 459 F CB -0.018 39.065 39.000 0.139 0.000 1.117 459 F HN 0.362 nan 8.300 nan 0.000 0.587 460 G N 0.585 109.534 108.800 0.249 0.000 2.130 460 G HA2 -0.208 3.913 3.960 0.268 0.000 0.216 460 G HA3 -0.208 3.913 3.960 0.268 0.000 0.216 460 G C -0.412 174.694 174.900 0.343 0.000 0.999 460 G CA -0.261 44.948 45.100 0.182 0.000 0.686 460 G HN 0.257 nan 8.290 nan 0.000 0.515 461 D N -0.067 120.553 120.400 0.367 0.000 2.387 461 D HA 0.608 5.409 4.640 0.268 0.000 0.255 461 D C 1.038 177.483 176.300 0.242 0.000 1.081 461 D CA 0.598 54.797 54.000 0.332 0.000 0.994 461 D CB 1.330 42.340 40.800 0.350 0.000 1.127 461 D HN 0.352 nan 8.370 nan 0.000 0.513 462 G N -0.334 108.562 108.800 0.160 0.000 2.613 462 G HA2 0.436 4.557 3.960 0.268 0.000 0.303 462 G HA3 0.436 4.557 3.960 0.268 0.000 0.303 462 G C -0.043 174.879 174.900 0.038 0.000 1.312 462 G CA -0.544 44.582 45.100 0.042 0.000 1.036 462 G HN 0.196 nan 8.290 nan 0.000 0.513 463 M N 0.835 120.428 119.600 -0.012 0.000 2.217 463 M HA 0.265 4.906 4.480 0.268 0.000 0.354 463 M C 0.903 177.154 176.300 -0.082 0.000 1.225 463 M CA -0.781 54.491 55.300 -0.047 0.000 1.137 463 M CB 0.671 33.239 32.600 -0.054 0.000 1.576 463 M HN 0.470 nan 8.290 nan 0.000 0.461 464 G N 5.066 113.765 108.800 -0.170 0.000 2.770 464 G HA2 0.420 4.541 3.960 0.268 0.000 0.307 464 G HA3 0.420 4.541 3.960 0.268 0.000 0.307 464 G C -0.107 174.778 174.900 -0.025 0.000 0.863 464 G CA -0.540 44.463 45.100 -0.161 0.000 1.595 464 G HN 0.468 nan 8.290 nan 0.000 0.496 465 R N 1.897 122.260 120.500 -0.229 0.000 2.513 465 R HA 0.454 4.954 4.340 0.268 0.000 0.301 465 R C -1.460 174.694 176.300 -0.243 0.000 0.968 465 R CA -0.900 55.176 56.100 -0.039 0.000 0.872 465 R CB 1.515 31.825 30.300 0.018 0.000 1.177 465 R HN 0.462 nan 8.270 nan 0.000 0.444 466 Y N 0.203 120.681 120.300 0.298 0.000 2.570 466 Y HA 0.469 5.186 4.550 0.279 0.000 0.345 466 Y C 0.287 176.340 175.900 0.254 0.000 1.014 466 Y CA -1.127 57.120 58.100 0.245 0.000 1.063 466 Y CB 1.773 40.351 38.460 0.196 0.000 1.272 466 Y HN 0.329 nan 8.280 nan 0.000 0.477 467 N N 0.234 119.173 118.700 0.398 0.000 2.314 467 N HA 0.554 5.455 4.740 0.268 0.000 0.304 467 N C -1.412 174.276 175.510 0.297 0.000 1.073 467 N CA -0.585 52.644 53.050 0.297 0.000 0.822 467 N CB 2.401 41.047 38.487 0.265 0.000 1.280 467 N HN 0.311 nan 8.380 nan 0.000 0.489 468 V N 2.345 122.314 119.914 0.092 0.000 2.481 468 V HA 0.511 4.792 4.120 0.268 0.000 0.286 468 V C -0.411 175.605 176.094 -0.131 0.000 1.042 468 V CA -0.411 61.930 62.300 0.069 0.000 0.928 468 V CB 0.154 31.985 31.823 0.013 0.000 0.986 468 V HN 0.414 nan 8.190 nan 0.000 0.462 469 F N 2.309 122.244 119.950 -0.024 0.000 2.561 469 F HA 0.493 5.179 4.527 0.265 0.000 0.321 469 F C 0.273 176.048 175.800 -0.041 0.000 1.065 469 F CA -0.730 57.268 58.000 -0.004 0.000 0.934 469 F CB 1.833 40.862 39.000 0.049 0.000 1.215 469 F HN 0.465 nan 8.300 nan 0.000 0.471 470 N N 1.955 120.710 118.700 0.091 0.000 2.346 470 N HA 0.397 5.298 4.740 0.268 0.000 0.289 470 N C -1.801 173.645 175.510 -0.106 0.000 1.027 470 N CA -0.724 52.271 53.050 -0.091 0.000 0.864 470 N CB 1.382 39.725 38.487 -0.240 0.000 1.370 470 N HN 0.523 nan 8.380 nan 0.000 0.481 471 L N 3.446 124.540 121.223 -0.215 0.000 2.385 471 L HA 0.249 4.750 4.340 0.268 0.000 0.281 471 L C -0.247 176.397 176.870 -0.376 0.000 1.106 471 L CA 0.606 55.205 54.840 -0.403 0.000 0.856 471 L CB 0.283 42.118 42.059 -0.374 0.000 1.186 471 L HN 0.610 nan 8.230 nan 0.000 0.453 472 Q N 2.922 122.559 119.800 -0.271 0.000 2.712 472 Q HA 0.422 4.922 4.340 0.268 0.000 0.267 472 Q C -0.432 175.625 176.000 0.096 0.000 1.062 472 Q CA -0.696 55.006 55.803 -0.168 0.000 0.888 472 Q CB 1.696 30.275 28.738 -0.264 0.000 1.374 472 Q HN 0.611 nan 8.270 nan 0.000 0.498 473 Q N -0.061 119.889 119.800 0.249 0.000 1.842 473 Q HA -0.028 4.473 4.340 0.268 0.000 0.180 473 Q C 1.027 177.138 176.000 0.185 0.000 0.751 473 Q CA 1.035 56.991 55.803 0.256 0.000 0.861 473 Q CB 0.380 29.336 28.738 0.363 0.000 1.223 473 Q HN 0.956 nan 8.270 nan 0.000 0.401 474 T N -1.028 113.644 114.554 0.197 0.000 2.674 474 T HA -0.260 4.251 4.350 0.268 0.000 0.244 474 T C 1.254 176.017 174.700 0.105 0.000 1.199 474 T CA 2.177 64.380 62.100 0.172 0.000 1.119 474 T CB -1.272 67.683 68.868 0.144 0.000 0.825 474 T HN 0.403 nan 8.240 nan 0.000 0.476 475 G N 0.198 109.039 108.800 0.069 0.000 3.709 475 G HA2 0.481 4.602 3.960 0.268 0.000 0.272 475 G HA3 0.481 4.602 3.960 0.268 0.000 0.272 475 G C 1.191 176.113 174.900 0.036 0.000 1.259 475 G CA -0.028 45.099 45.100 0.044 0.000 1.512 475 G HN 1.431 nan 8.290 nan 0.000 0.625 476 G N 0.299 109.132 108.800 0.055 0.000 2.562 476 G HA2 -0.347 3.774 3.960 0.268 0.000 0.241 476 G HA3 -0.347 3.774 3.960 0.268 0.000 0.241 476 G C 0.752 175.691 174.900 0.066 0.000 1.120 476 G CA 0.863 45.995 45.100 0.053 0.000 0.673 476 G HN 0.806 nan 8.290 nan 0.000 0.519 477 K N 0.848 121.260 120.400 0.020 0.000 2.143 477 K HA 0.553 5.034 4.320 0.268 0.000 0.272 477 K C 0.079 176.664 176.600 -0.025 0.000 1.001 477 K CA -0.887 55.358 56.287 -0.070 0.000 0.915 477 K CB 0.516 32.925 32.500 -0.152 0.000 1.047 477 K HN 0.441 nan 8.250 nan 0.000 0.458 478 Y N 0.378 120.705 120.300 0.044 0.000 2.316 478 Y HA 0.500 5.211 4.550 0.268 0.000 0.331 478 Y C -0.535 175.356 175.900 -0.014 0.000 1.083 478 Y CA -0.659 57.456 58.100 0.025 0.000 1.206 478 Y CB 1.168 39.651 38.460 0.039 0.000 1.195 478 Y HN 0.327 nan 8.280 nan 0.000 0.497 479 S N 1.484 117.197 115.700 0.021 0.000 2.625 479 S HA 0.493 5.124 4.470 0.268 0.000 0.271 479 S C -1.811 172.746 174.600 -0.072 0.000 1.161 479 S CA -1.088 57.117 58.200 0.008 0.000 0.820 479 S CB 0.895 64.107 63.200 0.020 0.000 1.137 479 S HN 0.545 nan 8.310 nan 0.000 0.470 480 Y N 1.039 121.407 120.300 0.113 0.000 2.342 480 Y HA 0.699 5.408 4.550 0.265 0.000 0.334 480 Y C -0.273 175.753 175.900 0.209 0.000 1.067 480 Y CA -0.774 57.433 58.100 0.179 0.000 1.128 480 Y CB 1.061 39.653 38.460 0.221 0.000 1.200 480 Y HN 0.457 nan 8.280 nan 0.000 0.464 481 L N 4.211 125.573 121.223 0.231 0.000 2.341 481 L HA 0.473 4.974 4.340 0.268 0.000 0.278 481 L C -0.466 176.274 176.870 -0.217 0.000 1.005 481 L CA -1.018 53.828 54.840 0.011 0.000 0.818 481 L CB 1.364 43.355 42.059 -0.113 0.000 1.259 481 L HN 0.565 nan 8.230 nan 0.000 0.418 482 K N 4.024 124.152 120.400 -0.453 0.000 2.402 482 K HA 0.261 4.742 4.320 0.268 0.000 0.285 482 K C 0.237 176.613 176.600 -0.373 0.000 1.054 482 K CA 0.210 56.032 56.287 -0.775 0.000 1.001 482 K CB 0.553 32.662 32.500 -0.652 0.000 0.946 482 K HN 0.659 nan 8.250 nan 0.000 0.473 483 V N 1.066 120.787 119.914 -0.322 0.000 3.176 483 V HA 0.526 4.807 4.120 0.268 0.000 0.332 483 V C 0.291 176.304 176.094 -0.136 0.000 1.414 483 V CA 0.357 62.546 62.300 -0.186 0.000 1.133 483 V CB -0.143 31.573 31.823 -0.178 0.000 1.088 483 V HN 0.909 nan 8.190 nan 0.000 0.473 484 G N 0.007 108.730 108.800 -0.128 0.000 2.343 484 G HA2 0.464 4.584 3.960 0.268 0.000 0.289 484 G HA3 0.464 4.584 3.960 0.268 0.000 0.289 484 G C -1.215 173.704 174.900 0.031 0.000 1.295 484 G CA -0.113 44.935 45.100 -0.087 0.000 0.869 484 G HN 1.404 nan 8.290 nan 0.000 0.522 485 H N -2.669 116.407 119.070 0.011 0.000 2.987 485 H HA 0.491 5.209 4.556 0.271 0.000 0.316 485 H C -2.356 173.092 175.328 0.200 0.000 1.380 485 H CA -1.140 54.969 56.048 0.101 0.000 1.160 485 H CB 1.226 31.020 29.762 0.055 0.000 1.865 485 H HN 0.953 nan 8.280 nan 0.000 0.521 486 W N 2.150 123.574 121.300 0.207 0.000 2.463 486 W HA 0.657 5.480 4.660 0.272 0.000 0.316 486 W C -0.502 176.162 176.519 0.241 0.000 1.004 486 W CA 0.159 57.599 57.345 0.159 0.000 1.309 486 W CB 1.453 30.995 29.460 0.136 0.000 1.288 486 W HN 0.904 nan 8.180 nan 0.000 0.423 487 A N 2.816 125.538 122.820 -0.164 0.000 1.896 487 A HA 0.124 4.605 4.320 0.268 0.000 0.213 487 A C 1.425 178.571 177.584 -0.730 0.000 1.306 487 A CA 1.366 53.283 52.037 -0.199 0.000 0.626 487 A CB 0.025 18.966 19.000 -0.098 0.000 0.994 487 A HN 0.653 nan 8.150 nan 0.000 0.475 488 E N -1.718 117.910 120.200 -0.953 0.000 2.576 488 E HA 0.111 4.622 4.350 0.268 0.000 0.214 488 E C -0.310 175.691 176.600 -0.999 0.000 0.859 488 E CA 0.651 56.479 56.400 -0.954 0.000 1.399 488 E CB 0.935 30.416 29.700 -0.365 0.000 1.374 488 E HN 0.614 nan 8.360 nan 0.000 0.718 489 T N -1.142 112.869 114.554 -0.905 0.000 2.903 489 T HA 0.474 4.985 4.350 0.268 0.000 0.299 489 T C -0.503 173.898 174.700 -0.498 0.000 1.093 489 T CA -0.941 60.858 62.100 -0.501 0.000 1.002 489 T CB 1.799 70.535 68.868 -0.220 0.000 1.127 489 T HN 0.021 nan 8.240 nan 0.000 0.488 490 L N 1.471 122.642 121.223 -0.087 0.000 2.472 490 L HA 0.716 5.217 4.340 0.268 0.000 0.260 490 L C 0.168 176.931 176.870 -0.178 0.000 1.209 490 L CA 0.853 55.714 54.840 0.036 0.000 0.817 490 L CB 1.119 43.250 42.059 0.121 0.000 1.106 490 L HN 1.150 nan 8.230 nan 0.000 0.479 491 S N 4.918 120.455 115.700 -0.272 0.000 2.561 491 S HA 0.619 5.250 4.470 0.268 0.000 0.292 491 S C -1.586 172.778 174.600 -0.393 0.000 1.107 491 S CA -0.627 57.346 58.200 -0.378 0.000 0.969 491 S CB -0.125 62.761 63.200 -0.524 0.000 1.150 491 S HN 1.073 nan 8.310 nan 0.000 0.451 492 L N 1.910 122.950 121.223 -0.304 0.000 2.592 492 L HA 0.640 5.141 4.340 0.268 0.000 0.258 492 L C -1.206 175.578 176.870 -0.143 0.000 0.926 492 L CA -0.931 53.782 54.840 -0.212 0.000 0.885 492 L CB 1.951 43.896 42.059 -0.190 0.000 1.380 492 L HN 0.644 nan 8.230 nan 0.000 0.415 493 D N 3.210 123.567 120.400 -0.072 0.000 2.402 493 D HA 0.101 4.902 4.640 0.268 0.000 0.235 493 D C 1.022 177.340 176.300 0.029 0.000 1.226 493 D CA -0.449 53.541 54.000 -0.016 0.000 0.918 493 D CB 1.971 42.769 40.800 -0.004 0.000 1.043 493 D HN 0.464 nan 8.370 nan 0.000 0.506 494 V N 2.644 122.613 119.914 0.091 0.000 2.546 494 V HA -0.271 4.010 4.120 0.268 0.000 0.254 494 V C 1.909 178.123 176.094 0.200 0.000 1.076 494 V CA 1.613 64.053 62.300 0.234 0.000 1.087 494 V CB -0.453 31.597 31.823 0.379 0.000 0.674 494 V HN 0.555 nan 8.190 nan 0.000 0.470 495 D N 0.907 121.390 120.400 0.138 0.000 2.149 495 D HA -0.129 4.672 4.640 0.268 0.000 0.198 495 D C 2.315 178.677 176.300 0.103 0.000 0.990 495 D CA 1.947 56.020 54.000 0.122 0.000 0.839 495 D CB -0.085 40.768 40.800 0.090 0.000 0.948 495 D HN 0.667 nan 8.370 nan 0.000 0.460 496 S N -0.064 115.677 115.700 0.068 0.000 2.562 496 S HA 0.043 4.674 4.470 0.268 0.000 0.221 496 S C 1.084 175.721 174.600 0.062 0.000 0.975 496 S CA -0.234 58.008 58.200 0.069 0.000 0.918 496 S CB -0.180 63.024 63.200 0.008 0.000 0.772 496 S HN 0.117 nan 8.310 nan 0.000 0.531 497 I N 3.249 123.798 120.570 -0.035 0.000 2.452 497 I HA 0.133 4.464 4.170 0.268 0.000 0.287 497 I C -0.244 175.742 176.117 -0.219 0.000 1.079 497 I CA -0.314 60.824 61.300 -0.271 0.000 1.387 497 I CB 0.214 37.836 38.000 -0.630 0.000 1.404 497 I HN 0.140 nan 8.210 nan 0.000 0.522 498 H N 5.805 124.634 119.070 -0.401 0.000 2.908 498 H HA 0.197 4.913 4.556 0.266 0.000 0.269 498 H C -0.583 174.572 175.328 -0.288 0.000 1.303 498 H CA -0.971 54.939 56.048 -0.230 0.000 1.341 498 H CB -0.169 29.517 29.762 -0.128 0.000 1.519 498 H HN 0.436 nan 8.280 nan 0.000 0.505 499 W N 1.128 122.482 121.300 0.089 0.000 1.979 499 W HA 0.139 4.959 4.660 0.266 0.000 0.359 499 W C 1.031 177.625 176.519 0.125 0.000 1.354 499 W CA -0.384 56.994 57.345 0.054 0.000 1.359 499 W CB 0.412 29.915 29.460 0.072 0.000 1.248 499 W HN 0.301 nan 8.180 nan 0.000 0.641 500 S N 0.961 116.914 115.700 0.422 0.000 2.537 500 S HA 0.468 5.099 4.470 0.268 0.000 0.275 500 S C 0.716 175.485 174.600 0.281 0.000 1.272 500 S CA 0.268 58.695 58.200 0.378 0.000 1.050 500 S CB 0.507 63.850 63.200 0.239 0.000 0.961 500 S HN 1.122 nan 8.310 nan 0.000 0.496 501 R N 3.556 124.203 120.500 0.245 0.000 3.531 501 R HA -0.179 4.322 4.340 0.268 0.000 0.280 501 R C 0.555 176.943 176.300 0.146 0.000 1.130 501 R CA 1.323 57.505 56.100 0.137 0.000 0.757 501 R CB -3.366 26.978 30.300 0.074 0.000 1.218 501 R HN 1.035 nan 8.270 nan 0.000 0.454 502 N N -2.017 116.810 118.700 0.211 0.000 2.629 502 N HA -0.185 4.716 4.740 0.268 0.000 0.246 502 N C 0.077 175.697 175.510 0.184 0.000 1.176 502 N CA 1.995 55.164 53.050 0.197 0.000 0.809 502 N CB -0.712 37.845 38.487 0.116 0.000 1.175 502 N HN 1.338 nan 8.380 nan 0.000 0.577 503 S N -0.152 115.635 115.700 0.146 0.000 2.502 503 S HA 0.382 5.013 4.470 0.268 0.000 0.304 503 S C -0.156 174.367 174.600 -0.128 0.000 1.097 503 S CA -0.616 57.612 58.200 0.047 0.000 1.045 503 S CB 2.036 65.243 63.200 0.012 0.000 1.019 503 S HN 0.112 nan 8.310 nan 0.000 0.481 504 V N 7.772 127.481 119.914 -0.341 0.000 2.442 504 V HA 0.222 4.503 4.120 0.268 0.000 0.272 504 V C -2.191 173.585 176.094 -0.530 0.000 0.989 504 V CA -1.124 60.575 62.300 -1.002 0.000 1.123 504 V CB -0.471 31.010 31.823 -0.570 0.000 1.008 504 V HN 0.808 nan 8.190 nan 0.000 0.469 505 P HA -0.012 nan 4.420 nan 0.000 0.270 505 P C -0.496 176.839 177.300 0.059 0.000 1.181 505 P CA 0.704 63.692 63.100 -0.186 0.000 0.767 505 P CB 0.171 31.695 31.700 -0.293 0.000 0.799 506 T N 1.346 115.920 114.554 0.032 0.000 2.809 506 T HA 0.426 4.937 4.350 0.268 0.000 0.284 506 T C -0.448 174.308 174.700 0.095 0.000 0.992 506 T CA -0.352 61.827 62.100 0.131 0.000 0.957 506 T CB 0.675 69.591 68.868 0.080 0.000 0.942 506 T HN 0.167 nan 8.240 nan 0.000 0.439 507 S N 3.865 119.694 115.700 0.216 0.000 2.279 507 S HA 0.386 5.016 4.470 0.268 0.000 0.176 507 S C -0.833 173.939 174.600 0.287 0.000 1.554 507 S CA -0.573 57.718 58.200 0.151 0.000 1.242 507 S CB 0.098 63.261 63.200 -0.063 0.000 1.163 507 S HN 0.680 nan 8.310 nan 0.000 0.449 508 Q N 0.999 120.948 119.800 0.247 0.000 2.451 508 Q HA 0.366 4.867 4.340 0.268 0.000 0.281 508 Q C 0.731 176.692 176.000 -0.065 0.000 1.099 508 Q CA -0.843 55.100 55.803 0.234 0.000 0.806 508 Q CB 1.489 30.439 28.738 0.353 0.000 1.419 508 Q HN 0.576 nan 8.270 nan 0.000 0.427 509 c N 0.929 119.311 118.600 -0.364 0.000 2.413 509 c HA -0.044 4.687 4.570 0.268 0.000 0.276 509 c C 0.860 174.402 174.090 -0.913 0.000 1.236 509 c CA 0.902 56.565 56.329 -1.110 0.000 1.735 509 c CB -0.221 41.790 42.510 -0.832 0.000 2.031 509 c HN 0.736 nan 8.230 nan 0.000 0.474 510 S N 0.381 115.418 115.700 -1.105 0.000 2.621 510 S HA 0.469 5.100 4.470 0.268 0.000 0.302 510 S C -1.063 173.032 174.600 -0.841 0.000 1.093 510 S CA -0.510 57.013 58.200 -1.129 0.000 1.017 510 S CB 1.443 63.670 63.200 -1.621 0.000 1.077 510 S HN 0.492 nan 8.310 nan 0.000 0.517 511 D N 3.065 123.198 120.400 -0.446 0.000 2.399 511 D HA 0.256 5.057 4.640 0.268 0.000 0.241 511 D C -2.072 174.295 176.300 0.111 0.000 1.133 511 D CA -0.580 53.342 54.000 -0.131 0.000 0.890 511 D CB 0.088 40.835 40.800 -0.089 0.000 1.201 511 D HN 0.199 nan 8.370 nan 0.000 0.432 512 P HA 0.031 nan 4.420 nan 0.000 0.271 512 P C -0.394 177.024 177.300 0.196 0.000 1.218 512 P CA -0.447 62.830 63.100 0.296 0.000 0.780 512 P CB 0.548 32.344 31.700 0.161 0.000 0.901 513 c N 1.772 120.477 118.600 0.174 0.000 2.657 513 c HA 0.441 5.172 4.570 0.268 0.000 0.404 513 c C 1.363 175.470 174.090 0.028 0.000 1.291 513 c CA -0.232 56.152 56.329 0.092 0.000 2.218 513 c CB 0.008 42.542 42.510 0.041 0.000 2.687 513 c HN 0.653 nan 8.230 nan 0.000 0.634 514 A N 5.202 128.032 122.820 0.017 0.000 2.477 514 A HA 0.374 4.855 4.320 0.268 0.000 0.246 514 A C -0.624 176.950 177.584 -0.017 0.000 1.078 514 A CA -0.626 51.411 52.037 0.000 0.000 0.770 514 A CB -0.051 18.949 19.000 -0.001 0.000 1.011 514 A HN 0.793 nan 8.150 nan 0.000 0.494 515 P HA -0.195 nan 4.420 nan 0.000 0.208 515 P C 0.896 178.179 177.300 -0.030 0.000 1.200 515 P CA 1.230 64.312 63.100 -0.030 0.000 0.924 515 P CB -0.196 31.492 31.700 -0.021 0.000 0.774 516 N N 0.592 119.281 118.700 -0.018 0.000 2.249 516 N HA -0.233 4.667 4.740 0.268 0.000 0.201 516 N C 1.083 176.574 175.510 -0.032 0.000 0.970 516 N CA 2.355 55.395 53.050 -0.015 0.000 0.925 516 N CB -0.197 38.288 38.487 -0.005 0.000 1.046 516 N HN 0.475 nan 8.380 nan 0.000 0.526 517 E N -1.593 118.582 120.200 -0.041 0.000 2.756 517 E HA 0.207 4.718 4.350 0.268 0.000 0.218 517 E C 0.277 176.837 176.600 -0.067 0.000 1.042 517 E CA -0.160 56.203 56.400 -0.062 0.000 1.713 517 E CB -0.422 29.242 29.700 -0.061 0.000 2.443 517 E HN 0.049 nan 8.360 nan 0.000 1.080 518 M N 2.627 122.199 119.600 -0.046 0.000 2.235 518 M HA 0.082 4.722 4.480 0.268 0.000 0.336 518 M C 0.303 176.568 176.300 -0.059 0.000 1.146 518 M CA 0.733 56.011 55.300 -0.037 0.000 1.018 518 M CB -0.291 32.305 32.600 -0.006 0.000 1.694 518 M HN 0.085 nan 8.290 nan 0.000 0.451 519 K N 1.917 122.286 120.400 -0.051 0.000 2.221 519 K HA 0.423 4.904 4.320 0.268 0.000 0.243 519 K C -0.709 175.869 176.600 -0.038 0.000 0.968 519 K CA -0.972 55.270 56.287 -0.076 0.000 0.846 519 K CB 1.593 34.057 32.500 -0.061 0.000 1.141 519 K HN 0.502 nan 8.250 nan 0.000 0.434 520 N N 2.287 120.930 118.700 -0.096 0.000 2.472 520 N HA 0.197 5.098 4.740 0.268 0.000 0.277 520 N C -1.086 174.504 175.510 0.133 0.000 1.081 520 N CA -0.097 52.919 53.050 -0.057 0.000 0.973 520 N CB 0.655 38.945 38.487 -0.328 0.000 1.105 520 N HN 0.540 nan 8.380 nan 0.000 0.470 521 M N 2.890 122.602 119.600 0.186 0.000 2.204 521 M HA 0.202 4.843 4.480 0.268 0.000 0.293 521 M C -0.847 175.576 176.300 0.205 0.000 0.994 521 M CA -0.700 54.700 55.300 0.167 0.000 0.925 521 M CB 1.803 34.474 32.600 0.119 0.000 1.577 521 M HN 0.283 nan 8.290 nan 0.000 0.439 522 Q N 4.192 124.071 119.800 0.133 0.000 2.322 522 Q HA 0.371 4.872 4.340 0.268 0.000 0.256 522 Q C -1.618 174.429 176.000 0.079 0.000 0.960 522 Q CA -1.254 54.624 55.803 0.125 0.000 0.934 522 Q CB 1.182 29.947 28.738 0.045 0.000 1.200 522 Q HN 0.490 nan 8.270 nan 0.000 0.435 523 P HA -0.006 nan 4.420 nan 0.000 0.206 523 P C 0.692 178.011 177.300 0.031 0.000 1.093 523 P CA 0.576 63.704 63.100 0.048 0.000 0.703 523 P CB 0.171 31.896 31.700 0.040 0.000 0.622 524 G N -0.556 108.260 108.800 0.028 0.000 2.608 524 G HA2 -0.004 4.117 3.960 0.268 0.000 0.210 524 G HA3 -0.004 4.117 3.960 0.268 0.000 0.210 524 G C 0.732 175.647 174.900 0.024 0.000 1.139 524 G CA 0.245 45.356 45.100 0.020 0.000 0.812 524 G HN 0.550 nan 8.290 nan 0.000 0.529 525 D N 0.023 120.445 120.400 0.036 0.000 2.446 525 D HA 0.245 5.046 4.640 0.268 0.000 0.288 525 D C 0.877 177.210 176.300 0.055 0.000 1.195 525 D CA 0.374 54.401 54.000 0.044 0.000 1.095 525 D CB 0.885 41.717 40.800 0.055 0.000 1.153 525 D HN 0.370 nan 8.370 nan 0.000 0.568 526 V N -4.116 115.841 119.914 0.073 0.000 3.265 526 V HA 0.260 4.541 4.120 0.268 0.000 0.346 526 V C 0.575 176.752 176.094 0.138 0.000 1.447 526 V CA -0.590 61.759 62.300 0.081 0.000 1.179 526 V CB -0.651 31.200 31.823 0.045 0.000 1.103 526 V HN 0.649 nan 8.190 nan 0.000 0.530 527 c N -0.969 117.731 118.600 0.166 0.000 2.878 527 c HA 0.427 5.158 4.570 0.268 0.000 0.490 527 c C 1.144 175.365 174.090 0.218 0.000 1.339 527 c CA 0.119 56.574 56.329 0.210 0.000 2.353 527 c CB 0.174 42.791 42.510 0.178 0.000 3.174 527 c HN 0.669 nan 8.230 nan 0.000 0.569 528 c N 1.134 119.804 118.600 0.117 0.000 2.399 528 c HA 0.810 5.541 4.570 0.268 0.000 0.348 528 c C -0.565 173.641 174.090 0.194 0.000 1.183 528 c CA -0.502 55.798 56.329 -0.049 0.000 2.023 528 c CB -0.064 42.355 42.510 -0.152 0.000 2.361 528 c HN 0.803 nan 8.230 nan 0.000 0.521 529 W N 0.819 122.099 121.300 -0.034 0.000 3.066 529 W HA 0.762 5.568 4.660 0.243 0.000 0.330 529 W C -1.608 174.899 176.519 -0.019 0.000 1.253 529 W CA -1.263 56.078 57.345 -0.008 0.000 1.187 529 W CB -0.008 29.467 29.460 0.025 0.000 1.434 529 W HN 0.762 nan 8.180 nan 0.000 0.572 530 I N 0.118 120.840 120.570 0.253 0.000 2.693 530 I HA 0.765 5.096 4.170 0.268 0.000 0.303 530 I C -0.851 175.407 176.117 0.235 0.000 1.025 530 I CA -1.047 60.331 61.300 0.132 0.000 1.086 530 I CB 1.830 39.867 38.000 0.062 0.000 1.268 530 I HN 0.485 nan 8.210 nan 0.000 0.440 531 c N 6.114 124.806 118.600 0.152 0.000 2.239 531 c HA 0.516 5.247 4.570 0.268 0.000 0.323 531 c C 0.171 174.294 174.090 0.054 0.000 1.205 531 c CA -0.502 55.903 56.329 0.128 0.000 1.584 531 c CB -0.372 42.211 42.510 0.121 0.000 2.201 531 c HN 0.425 nan 8.230 nan 0.000 0.475 532 I N 7.089 127.681 120.570 0.037 0.000 2.291 532 I HA 0.270 4.601 4.170 0.268 0.000 0.290 532 I C -1.646 174.457 176.117 -0.022 0.000 1.050 532 I CA -3.042 58.261 61.300 0.005 0.000 1.245 532 I CB 0.447 38.449 38.000 0.002 0.000 1.405 532 I HN 0.345 nan 8.210 nan 0.000 0.478 533 P HA 0.106 nan 4.420 nan 0.000 0.270 533 P C -0.441 176.811 177.300 -0.080 0.000 1.223 533 P CA -0.162 62.908 63.100 -0.049 0.000 0.785 533 P CB 0.972 32.649 31.700 -0.039 0.000 0.923 534 c N 0.936 119.468 118.600 -0.113 0.000 2.401 534 c HA 0.338 5.068 4.570 0.268 0.000 0.356 534 c C 0.592 174.535 174.090 -0.246 0.000 1.192 534 c CA -0.605 55.620 56.329 -0.174 0.000 2.028 534 c CB 0.565 42.961 42.510 -0.189 0.000 2.344 534 c HN 0.529 nan 8.230 nan 0.000 0.525 535 E N 2.850 122.816 120.200 -0.389 0.000 2.442 535 E HA 0.029 4.540 4.350 0.268 0.000 0.262 535 E C -1.358 174.870 176.600 -0.620 0.000 1.004 535 E CA -1.251 54.779 56.400 -0.617 0.000 0.928 535 E CB 0.124 29.059 29.700 -1.275 0.000 0.937 535 E HN 0.453 nan 8.360 nan 0.000 0.446 536 P HA -0.178 nan 4.420 nan 0.000 0.222 536 P C 0.649 177.552 177.300 -0.662 0.000 1.142 536 P CA 1.421 64.367 63.100 -0.257 0.000 0.788 536 P CB -0.121 31.640 31.700 0.102 0.000 0.767 537 Y N -1.453 118.494 120.300 -0.588 0.000 2.524 537 Y HA 0.502 5.214 4.550 0.269 0.000 0.266 537 Y C 0.330 175.924 175.900 -0.510 0.000 1.180 537 Y CA -1.431 56.100 58.100 -0.949 0.000 1.244 537 Y CB -0.698 37.499 38.460 -0.439 0.000 1.125 537 Y HN -0.105 nan 8.280 nan 0.000 0.524 538 E N 0.753 120.654 120.200 -0.498 0.000 2.235 538 E HA 0.399 4.910 4.350 0.268 0.000 0.265 538 E C -1.368 175.141 176.600 -0.153 0.000 0.940 538 E CA -1.288 54.965 56.400 -0.245 0.000 0.819 538 E CB 1.919 31.432 29.700 -0.312 0.000 1.206 538 E HN 0.377 nan 8.360 nan 0.000 0.409 539 Y N -1.024 119.161 120.300 -0.191 0.000 2.662 539 Y HA 0.602 5.313 4.550 0.269 0.000 0.335 539 Y C -1.193 174.639 175.900 -0.114 0.000 1.066 539 Y CA -1.549 56.459 58.100 -0.154 0.000 1.116 539 Y CB 0.577 38.961 38.460 -0.127 0.000 1.308 539 Y HN 0.247 nan 8.280 nan 0.000 0.502 540 L N 2.476 123.666 121.223 -0.056 0.000 2.270 540 L HA 0.305 4.806 4.340 0.268 0.000 0.286 540 L C 0.493 177.261 176.870 -0.169 0.000 1.059 540 L CA -0.421 54.316 54.840 -0.172 0.000 0.839 540 L CB 0.866 42.879 42.059 -0.078 0.000 1.221 540 L HN 0.867 nan 8.230 nan 0.000 0.431 541 V N 2.363 122.013 119.914 -0.439 0.000 3.305 541 V HA -0.026 4.255 4.120 0.268 0.000 0.269 541 V C 0.115 176.175 176.094 -0.056 0.000 1.157 541 V CA 1.078 63.248 62.300 -0.216 0.000 1.157 541 V CB -1.328 30.328 31.823 -0.277 0.000 0.772 541 V HN 1.001 nan 8.190 nan 0.000 0.498 542 D N -3.947 116.397 120.400 -0.094 0.000 2.951 542 D HA -0.015 4.786 4.640 0.268 0.000 0.262 542 D C 0.459 176.638 176.300 -0.202 0.000 1.110 542 D CA -0.351 53.597 54.000 -0.087 0.000 0.724 542 D CB 0.177 40.983 40.800 0.010 0.000 1.516 542 D HN -0.075 nan 8.370 nan 0.000 0.447 543 E N -0.258 119.711 120.200 -0.386 0.000 2.324 543 E HA -0.251 4.260 4.350 0.268 0.000 0.205 543 E C 0.247 176.380 176.600 -0.779 0.000 1.031 543 E CA 1.650 57.640 56.400 -0.683 0.000 0.836 543 E CB -0.100 28.983 29.700 -1.030 0.000 0.742 543 E HN 0.542 nan 8.360 nan 0.000 0.491 544 F N -1.153 118.721 119.950 -0.127 0.000 2.724 544 F HA 0.237 4.921 4.527 0.262 0.000 0.306 544 F C 0.456 176.191 175.800 -0.108 0.000 1.100 544 F CA -0.216 57.712 58.000 -0.120 0.000 1.255 544 F CB 0.862 39.793 39.000 -0.116 0.000 1.072 544 F HN -0.253 nan 8.300 nan 0.000 0.589 545 T N 0.606 115.174 114.554 0.023 0.000 2.841 545 T HA 0.436 4.947 4.350 0.268 0.000 0.283 545 T C -0.947 173.661 174.700 -0.154 0.000 1.000 545 T CA -0.639 61.433 62.100 -0.047 0.000 0.977 545 T CB 1.812 70.657 68.868 -0.039 0.000 0.979 545 T HN -0.091 nan 8.240 nan 0.000 0.446 546 c N 3.792 122.298 118.600 -0.157 0.000 2.376 546 c HA 0.806 5.537 4.570 0.268 0.000 0.335 546 c C 0.018 173.963 174.090 -0.242 0.000 1.229 546 c CA -0.635 55.557 56.329 -0.229 0.000 1.867 546 c CB 0.395 42.799 42.510 -0.177 0.000 2.319 546 c HN 0.908 nan 8.230 nan 0.000 0.515 547 M N 2.540 121.924 119.600 -0.361 0.000 2.433 547 M HA 0.307 4.948 4.480 0.268 0.000 0.290 547 M C -1.295 174.936 176.300 -0.114 0.000 1.173 547 M CA -0.347 54.803 55.300 -0.251 0.000 0.905 547 M CB 1.772 34.175 32.600 -0.328 0.000 1.692 547 M HN 0.786 nan 8.290 nan 0.000 0.462 548 D N 1.901 122.323 120.400 0.036 0.000 2.425 548 D HA 0.069 4.869 4.640 0.268 0.000 0.247 548 D C 0.499 176.893 176.300 0.157 0.000 1.147 548 D CA 0.102 54.199 54.000 0.162 0.000 0.879 548 D CB 1.041 41.932 40.800 0.151 0.000 1.179 548 D HN 0.655 nan 8.370 nan 0.000 0.456 549 c N 3.736 122.434 118.600 0.163 0.000 2.466 549 c HA 0.345 5.076 4.570 0.268 0.000 0.283 549 c C 1.296 175.431 174.090 0.075 0.000 1.472 549 c CA 0.826 57.231 56.329 0.127 0.000 1.765 549 c CB -1.936 40.573 42.510 -0.001 0.000 1.724 549 c HN 0.925 nan 8.230 nan 0.000 0.560 550 G N 1.380 110.219 108.800 0.065 0.000 2.755 550 G HA2 -0.120 4.001 3.960 0.268 0.000 0.686 550 G HA3 -0.120 4.001 3.960 0.268 0.000 0.686 550 G C -2.484 172.436 174.900 0.033 0.000 1.427 550 G CA -0.722 44.400 45.100 0.036 0.000 0.873 550 G HN 0.205 nan 8.290 nan 0.000 0.580 551 P HA 0.315 nan 4.420 nan 0.000 0.267 551 P C 1.312 178.632 177.300 0.035 0.000 1.200 551 P CA 1.812 64.926 63.100 0.024 0.000 0.772 551 P CB 0.713 32.417 31.700 0.007 0.000 0.855 552 G N 1.889 110.716 108.800 0.044 0.000 2.363 552 G HA2 -0.234 3.887 3.960 0.268 0.000 0.238 552 G HA3 -0.234 3.887 3.960 0.268 0.000 0.238 552 G C 0.110 175.041 174.900 0.052 0.000 1.062 552 G CA 0.037 45.161 45.100 0.041 0.000 0.629 552 G HN 0.653 nan 8.290 nan 0.000 0.514 553 Q N -0.964 118.869 119.800 0.055 0.000 2.204 553 Q HA 0.635 5.136 4.340 0.268 0.000 0.254 553 Q C -0.754 175.297 176.000 0.085 0.000 0.981 553 Q CA -0.804 55.011 55.803 0.020 0.000 0.897 553 Q CB 2.098 30.826 28.738 -0.015 0.000 1.273 553 Q HN 0.418 nan 8.270 nan 0.000 0.464 554 W N 2.462 123.522 121.300 -0.399 0.000 3.138 554 W HA 0.308 5.130 4.660 0.270 0.000 0.331 554 W C -2.847 173.385 176.519 -0.477 0.000 1.166 554 W CA -2.046 55.050 57.345 -0.416 0.000 1.212 554 W CB 1.934 31.075 29.460 -0.532 0.000 1.399 554 W HN 0.456 nan 8.180 nan 0.000 0.514 555 P HA -0.016 nan 4.420 nan 0.000 0.266 555 P C 0.232 177.490 177.300 -0.069 0.000 1.195 555 P CA 0.604 63.506 63.100 -0.331 0.000 0.768 555 P CB 0.945 32.440 31.700 -0.343 0.000 0.838 556 T N -1.014 113.579 114.554 0.065 0.000 2.899 556 T HA 0.321 4.832 4.350 0.268 0.000 0.295 556 T C 1.648 176.435 174.700 0.145 0.000 1.033 556 T CA -0.049 62.190 62.100 0.232 0.000 1.084 556 T CB 0.560 69.517 68.868 0.148 0.000 0.979 556 T HN 0.423 nan 8.240 nan 0.000 0.532 557 A N 1.438 124.356 122.820 0.163 0.000 1.903 557 A HA -0.204 4.277 4.320 0.268 0.000 0.219 557 A C 2.010 179.631 177.584 0.061 0.000 1.191 557 A CA 2.447 54.548 52.037 0.108 0.000 0.638 557 A CB -1.465 17.587 19.000 0.086 0.000 0.823 557 A HN 1.068 nan 8.150 nan 0.000 0.451 558 D N -2.131 118.299 120.400 0.051 0.000 2.123 558 D HA -0.077 4.724 4.640 0.268 0.000 0.196 558 D C 0.843 177.158 176.300 0.026 0.000 0.992 558 D CA 1.603 55.621 54.000 0.029 0.000 0.833 558 D CB -0.032 40.782 40.800 0.024 0.000 0.954 558 D HN 0.266 nan 8.370 nan 0.000 0.455 559 L N -1.245 119.999 121.223 0.035 0.000 4.885 559 L HA -0.262 4.239 4.340 0.268 0.000 0.404 559 L C 1.620 178.553 176.870 0.106 0.000 0.970 559 L CA 0.947 55.818 54.840 0.051 0.000 1.426 559 L CB -2.114 39.961 42.059 0.025 0.000 1.934 559 L HN 0.253 nan 8.230 nan 0.000 0.613 560 S N -2.072 113.661 115.700 0.054 0.000 2.470 560 S HA 0.520 5.151 4.470 0.268 0.000 0.225 560 S C 0.977 175.555 174.600 -0.037 0.000 1.006 560 S CA 0.587 58.824 58.200 0.062 0.000 0.934 560 S CB 0.518 63.730 63.200 0.021 0.000 0.778 560 S HN 0.723 nan 8.310 nan 0.000 0.517 561 G N -0.846 107.847 108.800 -0.178 0.000 2.788 561 G HA2 0.546 4.667 3.960 0.268 0.000 0.293 561 G HA3 0.546 4.667 3.960 0.268 0.000 0.293 561 G C -1.609 173.025 174.900 -0.443 0.000 1.392 561 G CA -0.580 44.266 45.100 -0.423 0.000 0.810 561 G HN 0.368 nan 8.290 nan 0.000 0.508 562 c N -0.139 118.219 118.600 -0.403 0.000 2.561 562 c HA 0.847 5.578 4.570 0.268 0.000 0.319 562 c C -0.903 173.157 174.090 -0.050 0.000 1.198 562 c CA -0.826 55.347 56.329 -0.261 0.000 1.665 562 c CB 0.261 42.600 42.510 -0.285 0.000 2.258 562 c HN 0.748 nan 8.230 nan 0.000 0.493 563 Y N 0.454 120.750 120.300 -0.007 0.000 2.570 563 Y HA 0.588 5.299 4.550 0.268 0.000 0.345 563 Y C -0.250 175.689 175.900 0.065 0.000 1.014 563 Y CA -1.299 56.815 58.100 0.023 0.000 1.063 563 Y CB 0.425 38.907 38.460 0.036 0.000 1.272 563 Y HN 0.567 nan 8.280 nan 0.000 0.477 564 N N 2.094 120.966 118.700 0.286 0.000 2.482 564 N HA 0.230 5.131 4.740 0.268 0.000 0.260 564 N C -0.963 174.710 175.510 0.271 0.000 1.236 564 N CA -0.131 53.031 53.050 0.186 0.000 0.938 564 N CB 1.052 39.617 38.487 0.129 0.000 1.128 564 N HN 0.667 nan 8.380 nan 0.000 0.448 565 L N 2.863 124.169 121.223 0.138 0.000 2.289 565 L HA 0.385 4.886 4.340 0.268 0.000 0.285 565 L C -1.310 175.610 176.870 0.083 0.000 1.049 565 L CA -1.450 53.463 54.840 0.122 0.000 0.804 565 L CB 1.177 43.252 42.059 0.027 0.000 1.195 565 L HN 0.386 nan 8.230 nan 0.000 0.428 566 P HA 0.361 nan 4.420 nan 0.000 0.307 566 P C -0.727 176.579 177.300 0.011 0.000 1.306 566 P CA -0.308 62.815 63.100 0.038 0.000 0.742 566 P CB 0.684 32.402 31.700 0.031 0.000 1.349 567 E N 0.000 120.201 120.200 0.002 0.000 2.725 567 E HA 0.000 4.511 4.350 0.268 0.000 0.291 567 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 567 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 567 E HN 0.000 nan 8.360 nan 0.000 0.440