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 3eik_1_B DATA FIRST_RESID 20 DATA SEQUENCE GIIPTLQNVV ATVNLSCKLD LKNIALRARN AEYNPKRFAA VIMRIREPKT DATA SEQUENCE TALIFASGKM VITGAKSEKS SRMAAQRYAK IIHKLGFNAT FDDFKIQNIV DATA SEQUENCE SSCDIKFSIR LEGLAYAHSN YCSYEPELFP GLIYRMVKPK IVLLIFVSGK DATA SEQUENCE IVLTGAKVRD DIYQAFNNIY PVLIQHRKA 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 20 G HA2 0.000 nan 3.960 nan 0.000 0.244 20 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 20 G C 0.000 174.841 174.900 -0.099 0.000 0.946 20 G CA 0.000 45.063 45.100 -0.062 0.000 0.502 21 I N 1.422 121.941 120.570 -0.085 0.000 2.406 21 I HA 0.370 4.539 4.170 -0.002 0.000 0.249 21 I C 0.642 176.616 176.117 -0.240 0.000 1.122 21 I CA 0.100 61.341 61.300 -0.098 0.000 1.431 21 I CB -0.183 37.814 38.000 -0.006 0.000 1.087 21 I HN 0.200 nan 8.210 nan 0.000 0.424 22 I N 2.674 123.129 120.570 -0.193 0.000 2.441 22 I HA 0.207 4.375 4.170 -0.002 0.000 0.287 22 I C -2.064 173.925 176.117 -0.214 0.000 1.049 22 I CA -1.737 59.425 61.300 -0.229 0.000 1.381 22 I CB -0.154 37.724 38.000 -0.203 0.000 1.409 22 I HN 0.015 nan 8.210 nan 0.000 0.523 23 P HA 0.001 nan 4.420 nan 0.000 0.262 23 P C -0.753 176.556 177.300 0.015 0.000 1.182 23 P CA 0.214 63.243 63.100 -0.119 0.000 0.761 23 P CB 0.251 31.938 31.700 -0.022 0.000 0.795 24 T N 4.502 119.039 114.554 -0.028 0.000 2.795 24 T HA 0.349 4.698 4.350 -0.002 0.000 0.282 24 T C 0.263 174.962 174.700 -0.002 0.000 0.980 24 T CA -0.599 61.501 62.100 -0.000 0.000 1.012 24 T CB 0.302 69.158 68.868 -0.020 0.000 0.936 24 T HN 0.160 nan 8.240 nan 0.000 0.457 25 L N 3.745 124.973 121.223 0.008 0.000 2.462 25 L HA 0.141 4.480 4.340 -0.002 0.000 0.272 25 L C 1.407 178.277 176.870 0.000 0.000 1.166 25 L CA -0.225 54.613 54.840 -0.002 0.000 0.880 25 L CB 0.502 42.560 42.059 -0.001 0.000 1.142 25 L HN 0.641 nan 8.230 nan 0.000 0.473 26 Q N 1.792 121.591 119.800 -0.001 0.000 2.394 26 Q HA 0.164 4.503 4.340 -0.002 0.000 0.218 26 Q C -0.041 175.963 176.000 0.007 0.000 0.907 26 Q CA 0.457 56.260 55.803 0.000 0.000 0.919 26 Q CB 0.570 29.307 28.738 -0.002 0.000 1.051 26 Q HN 0.649 nan 8.270 nan 0.000 0.538 27 N N -0.784 117.921 118.700 0.009 0.000 2.446 27 N HA 0.307 5.046 4.740 -0.002 0.000 0.272 27 N C -1.924 173.596 175.510 0.017 0.000 1.127 27 N CA -0.255 52.804 53.050 0.015 0.000 0.896 27 N CB 2.085 40.580 38.487 0.013 0.000 1.658 27 N HN -0.283 nan 8.380 nan 0.000 0.483 28 V N 2.135 122.067 119.914 0.029 0.000 2.487 28 V HA 0.588 4.707 4.120 -0.002 0.000 0.298 28 V C -0.492 175.624 176.094 0.036 0.000 1.028 28 V CA -0.761 61.559 62.300 0.033 0.000 0.860 28 V CB 1.718 33.576 31.823 0.058 0.000 0.991 28 V HN 0.456 nan 8.190 nan 0.000 0.427 29 V N 3.589 123.510 119.914 0.011 0.000 2.459 29 V HA 0.923 5.042 4.120 -0.002 0.000 0.295 29 V C 0.262 176.325 176.094 -0.052 0.000 1.029 29 V CA -0.287 62.011 62.300 -0.003 0.000 0.874 29 V CB 1.561 33.379 31.823 -0.009 0.000 0.985 29 V HN 1.064 nan 8.190 nan 0.000 0.438 30 A N 3.274 126.052 122.820 -0.071 0.000 2.469 30 A HA 0.992 5.311 4.320 -0.002 0.000 0.299 30 A C -0.192 177.268 177.584 -0.207 0.000 1.098 30 A CA -0.435 51.458 52.037 -0.241 0.000 0.737 30 A CB 2.193 20.985 19.000 -0.346 0.000 1.312 30 A HN 0.914 nan 8.150 nan 0.000 0.414 31 T N -1.535 112.825 114.554 -0.322 0.000 2.907 31 T HA 0.809 5.158 4.350 -0.002 0.000 0.292 31 T C -0.397 174.154 174.700 -0.247 0.000 1.043 31 T CA -0.186 61.790 62.100 -0.207 0.000 1.003 31 T CB 1.058 69.826 68.868 -0.167 0.000 1.084 31 T HN 2.007 nan 8.240 nan 0.000 0.483 32 V N -0.750 119.071 119.914 -0.156 0.000 3.012 32 V HA 0.763 4.882 4.120 -0.002 0.000 0.307 32 V C -1.194 174.819 176.094 -0.135 0.000 1.166 32 V CA -1.150 61.029 62.300 -0.202 0.000 0.974 32 V CB 1.906 33.541 31.823 -0.314 0.000 1.040 32 V HN 0.980 nan 8.190 nan 0.000 0.428 33 N N 2.075 120.693 118.700 -0.136 0.000 2.425 33 N HA 0.518 5.257 4.740 -0.002 0.000 0.268 33 N C 0.464 175.947 175.510 -0.046 0.000 0.991 33 N CA -0.636 52.369 53.050 -0.074 0.000 0.931 33 N CB 1.346 39.795 38.487 -0.062 0.000 1.130 33 N HN 0.847 nan 8.380 nan 0.000 0.493 34 L N 1.664 122.884 121.223 -0.005 0.000 2.240 34 L HA 0.047 4.385 4.340 -0.002 0.000 0.211 34 L C 0.244 177.147 176.870 0.055 0.000 1.106 34 L CA 0.350 55.217 54.840 0.046 0.000 0.793 34 L CB -0.230 41.863 42.059 0.057 0.000 0.927 34 L HN 0.641 nan 8.230 nan 0.000 0.446 35 S N -0.957 114.761 115.700 0.029 0.000 3.990 35 S HA -0.165 4.304 4.470 -0.002 0.000 0.346 35 S C -0.375 174.248 174.600 0.038 0.000 1.030 35 S CA 0.420 58.637 58.200 0.029 0.000 1.011 35 S CB -1.682 61.538 63.200 0.034 0.000 0.863 35 S HN 0.508 nan 8.310 nan 0.000 0.485 36 C N 1.144 120.465 119.300 0.036 0.000 3.193 36 C HA 0.314 4.773 4.460 -0.002 0.000 0.443 36 C C -1.427 173.582 174.990 0.033 0.000 0.949 36 C CA -0.979 58.065 59.018 0.045 0.000 1.110 36 C CB 0.790 28.574 27.740 0.073 0.000 1.558 36 C HN 0.419 nan 8.230 nan 0.000 0.643 37 K N 4.373 124.791 120.400 0.030 0.000 2.379 37 K HA 0.530 4.849 4.320 -0.002 0.000 0.284 37 K C -0.467 176.143 176.600 0.016 0.000 1.044 37 K CA 0.178 56.474 56.287 0.015 0.000 0.974 37 K CB 0.487 32.997 32.500 0.017 0.000 0.962 37 K HN 0.619 nan 8.250 nan 0.000 0.474 38 L N 1.467 122.661 121.223 -0.049 0.000 2.331 38 L HA 0.243 4.582 4.340 -0.002 0.000 0.275 38 L C 0.455 177.250 176.870 -0.126 0.000 1.022 38 L CA -0.949 53.811 54.840 -0.134 0.000 0.812 38 L CB 1.131 42.977 42.059 -0.356 0.000 1.257 38 L HN 0.440 nan 8.230 nan 0.000 0.435 39 D N 2.153 122.521 120.400 -0.054 0.000 2.402 39 D HA 0.155 4.794 4.640 -0.002 0.000 0.235 39 D C 0.896 177.097 176.300 -0.165 0.000 1.226 39 D CA 0.043 54.027 54.000 -0.027 0.000 0.918 39 D CB 0.872 41.754 40.800 0.136 0.000 1.043 39 D HN 0.436 nan 8.370 nan 0.000 0.506 40 L N 3.323 124.353 121.223 -0.323 0.000 2.046 40 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 40 L C 2.362 178.960 176.870 -0.454 0.000 1.077 40 L CA 0.992 55.479 54.840 -0.588 0.000 0.747 40 L CB -0.287 41.072 42.059 -1.167 0.000 0.896 40 L HN 0.333 nan 8.230 nan 0.000 0.432 41 K N 0.140 120.396 120.400 -0.239 0.000 2.063 41 K HA -0.226 4.093 4.320 -0.002 0.000 0.208 41 K C 1.901 178.543 176.600 0.070 0.000 1.048 41 K CA 1.929 58.268 56.287 0.086 0.000 0.928 41 K CB -0.274 32.329 32.500 0.171 0.000 0.713 41 K HN 0.210 nan 8.250 nan 0.000 0.442 42 N N 0.997 119.737 118.700 0.066 0.000 2.188 42 N HA -0.075 4.664 4.740 -0.002 0.000 0.184 42 N C 1.595 177.207 175.510 0.170 0.000 1.018 42 N CA 0.771 53.903 53.050 0.137 0.000 0.858 42 N CB 0.033 38.644 38.487 0.206 0.000 0.989 42 N HN 0.088 nan 8.380 nan 0.000 0.426 43 I N 0.223 120.847 120.570 0.090 0.000 2.163 43 I HA -0.265 3.904 4.170 -0.002 0.000 0.243 43 I C 2.302 178.447 176.117 0.047 0.000 1.085 43 I CA 1.197 62.520 61.300 0.037 0.000 1.347 43 I CB -0.432 37.447 38.000 -0.202 0.000 1.044 43 I HN 0.216 nan 8.210 nan 0.000 0.408 44 A N 0.589 123.427 122.820 0.029 0.000 1.902 44 A HA -0.217 4.102 4.320 -0.002 0.000 0.217 44 A C 2.251 179.880 177.584 0.076 0.000 1.181 44 A CA 1.554 53.630 52.037 0.066 0.000 0.623 44 A CB -0.792 18.283 19.000 0.125 0.000 0.818 44 A HN 0.386 nan 8.150 nan 0.000 0.443 45 L N -0.222 121.051 121.223 0.083 0.000 2.017 45 L HA -0.132 4.206 4.340 -0.002 0.000 0.208 45 L C 2.414 179.326 176.870 0.070 0.000 1.073 45 L CA 2.128 57.013 54.840 0.074 0.000 0.745 45 L CB -0.474 41.630 42.059 0.076 0.000 0.894 45 L HN 0.356 nan 8.230 nan 0.000 0.432 46 R N -0.381 120.172 120.500 0.088 0.000 2.161 46 R HA 0.253 4.591 4.340 -0.002 0.000 0.213 46 R C 0.805 177.153 176.300 0.080 0.000 1.055 46 R CA 0.458 56.609 56.100 0.085 0.000 0.996 46 R CB -0.291 30.075 30.300 0.111 0.000 0.901 46 R HN 0.413 nan 8.270 nan 0.000 0.456 47 A N 1.203 124.073 122.820 0.083 0.000 2.366 47 A HA 0.134 4.453 4.320 -0.002 0.000 0.272 47 A C 0.940 178.556 177.584 0.054 0.000 1.135 47 A CA -0.328 51.752 52.037 0.072 0.000 0.804 47 A CB 0.666 19.708 19.000 0.070 0.000 1.064 47 A HN 0.256 nan 8.150 nan 0.000 0.499 48 R N 1.412 121.939 120.500 0.047 0.000 2.096 48 R HA -0.114 4.225 4.340 -0.002 0.000 0.235 48 R C -0.247 176.073 176.300 0.034 0.000 1.127 48 R CA 2.026 58.147 56.100 0.035 0.000 0.968 48 R CB -0.011 30.306 30.300 0.028 0.000 0.861 48 R HN 0.774 nan 8.270 nan 0.000 0.440 49 N N -0.600 118.125 118.700 0.041 0.000 2.679 49 N HA 0.323 5.062 4.740 -0.002 0.000 0.302 49 N C -1.922 173.616 175.510 0.047 0.000 1.941 49 N CA -0.068 53.006 53.050 0.040 0.000 0.875 49 N CB 1.981 40.492 38.487 0.039 0.000 1.278 49 N HN 0.288 nan 8.380 nan 0.000 0.490 50 A N 0.597 123.442 122.820 0.041 0.000 2.475 50 A HA 0.738 5.057 4.320 -0.002 0.000 0.301 50 A C -0.919 176.689 177.584 0.039 0.000 1.059 50 A CA -0.700 51.356 52.037 0.033 0.000 0.710 50 A CB 1.435 20.452 19.000 0.028 0.000 1.288 50 A HN 0.335 nan 8.150 nan 0.000 0.408 51 E N 0.193 120.418 120.200 0.042 0.000 2.343 51 E HA 0.646 4.995 4.350 -0.002 0.000 0.270 51 E C -2.037 174.650 176.600 0.145 0.000 0.895 51 E CA -0.724 55.717 56.400 0.069 0.000 0.767 51 E CB 2.140 31.860 29.700 0.033 0.000 1.248 51 E HN 0.662 nan 8.360 nan 0.000 0.440 52 Y N 1.930 122.224 120.300 -0.010 0.000 2.317 52 Y HA 0.410 4.959 4.550 -0.002 0.000 0.325 52 Y C -1.863 174.040 175.900 0.006 0.000 1.066 52 Y CA -1.137 56.959 58.100 -0.007 0.000 1.203 52 Y CB 1.441 39.891 38.460 -0.017 0.000 1.127 52 Y HN 0.682 nan 8.280 nan 0.000 0.451 53 N N 8.576 127.098 118.700 -0.297 0.000 2.804 53 N HA 0.271 5.010 4.740 -0.002 0.000 0.251 53 N C -2.321 172.976 175.510 -0.354 0.000 1.250 53 N CA -1.509 51.355 53.050 -0.310 0.000 0.820 53 N CB 1.381 39.800 38.487 -0.113 0.000 1.156 53 N HN 0.368 nan 8.380 nan 0.000 0.512 54 P HA -0.191 nan 4.420 nan 0.000 0.223 54 P C 0.497 177.700 177.300 -0.162 0.000 1.144 54 P CA 1.139 64.007 63.100 -0.387 0.000 0.783 54 P CB 0.394 31.854 31.700 -0.399 0.000 0.771 55 K N -0.689 119.630 120.400 -0.136 0.000 2.366 55 K HA 0.039 4.357 4.320 -0.002 0.000 0.198 55 K C 2.180 178.762 176.600 -0.030 0.000 1.044 55 K CA 0.512 56.758 56.287 -0.068 0.000 0.973 55 K CB 0.114 32.580 32.500 -0.058 0.000 0.767 55 K HN 0.053 nan 8.250 nan 0.000 0.475 56 R N -0.650 119.840 120.500 -0.017 0.000 2.167 56 R HA 0.188 4.527 4.340 -0.002 0.000 0.201 56 R C 0.030 176.431 176.300 0.168 0.000 1.024 56 R CA 0.443 56.573 56.100 0.050 0.000 1.053 56 R CB 0.318 30.638 30.300 0.034 0.000 0.987 56 R HN 0.035 nan 8.270 nan 0.000 0.493 57 F N -0.715 119.203 119.950 -0.053 0.000 2.639 57 F HA 0.388 4.914 4.527 -0.002 0.000 0.320 57 F C -0.905 174.890 175.800 -0.007 0.000 1.128 57 F CA -0.949 57.038 58.000 -0.022 0.000 1.037 57 F CB 1.506 40.488 39.000 -0.029 0.000 1.288 57 F HN -0.053 nan 8.300 nan 0.000 0.463 58 A N 4.227 126.789 122.820 -0.430 0.000 2.728 58 A HA 0.745 5.064 4.320 -0.002 0.000 0.258 58 A C -0.053 177.469 177.584 -0.104 0.000 1.454 58 A CA 0.744 52.691 52.037 -0.149 0.000 1.146 58 A CB -1.091 17.840 19.000 -0.115 0.000 0.985 58 A HN 1.315 nan 8.150 nan 0.000 0.603 59 A N -1.050 121.769 122.820 -0.001 0.000 2.608 59 A HA 0.583 4.902 4.320 -0.002 0.000 0.292 59 A C -0.702 176.929 177.584 0.079 0.000 1.066 59 A CA -0.469 51.436 52.037 -0.220 0.000 0.676 59 A CB 0.525 18.948 19.000 -0.962 0.000 1.277 59 A HN 0.445 nan 8.150 nan 0.000 0.413 60 V N 1.638 121.478 119.914 -0.124 0.000 2.637 60 V HA 0.211 4.330 4.120 -0.002 0.000 0.296 60 V C -0.010 176.033 176.094 -0.085 0.000 1.046 60 V CA 0.425 62.695 62.300 -0.051 0.000 1.066 60 V CB 0.751 32.472 31.823 -0.170 0.000 0.968 60 V HN 0.548 nan 8.190 nan 0.000 0.483 61 I N 6.286 126.833 120.570 -0.039 0.000 2.328 61 I HA 0.441 4.610 4.170 -0.002 0.000 0.287 61 I C -0.068 176.007 176.117 -0.070 0.000 1.012 61 I CA 0.056 61.294 61.300 -0.102 0.000 1.195 61 I CB 1.098 39.022 38.000 -0.126 0.000 1.350 61 I HN 0.573 nan 8.210 nan 0.000 0.464 62 M N 7.112 126.655 119.600 -0.096 0.000 2.456 62 M HA 0.571 5.050 4.480 -0.002 0.000 0.324 62 M C -1.300 175.036 176.300 0.061 0.000 1.124 62 M CA -0.411 54.885 55.300 -0.008 0.000 0.959 62 M CB 1.881 34.485 32.600 0.007 0.000 1.692 62 M HN 0.518 nan 8.290 nan 0.000 0.444 63 R N 4.434 125.022 120.500 0.147 0.000 2.686 63 R HA 0.680 5.019 4.340 -0.002 0.000 0.283 63 R C -1.437 174.968 176.300 0.174 0.000 0.978 63 R CA -0.747 55.460 56.100 0.178 0.000 0.897 63 R CB 2.423 32.766 30.300 0.072 0.000 1.192 63 R HN 0.714 nan 8.270 nan 0.000 0.457 64 I N 2.056 122.718 120.570 0.154 0.000 2.525 64 I HA 0.333 4.502 4.170 -0.002 0.000 0.301 64 I C 1.370 177.489 176.117 0.004 0.000 0.992 64 I CA -0.698 60.603 61.300 0.000 0.000 1.162 64 I CB 2.013 39.906 38.000 -0.179 0.000 1.332 64 I HN 0.515 nan 8.210 nan 0.000 0.458 65 R N 2.325 122.814 120.500 -0.018 0.000 2.056 65 R HA 0.050 4.389 4.340 -0.002 0.000 0.227 65 R C -0.143 176.148 176.300 -0.015 0.000 1.149 65 R CA 1.057 57.150 56.100 -0.011 0.000 0.937 65 R CB 0.024 30.315 30.300 -0.015 0.000 0.835 65 R HN 0.584 nan 8.270 nan 0.000 0.430 66 E N 0.936 121.118 120.200 -0.029 0.000 2.218 66 E HA 0.302 4.651 4.350 -0.002 0.000 0.263 66 E C -2.467 174.109 176.600 -0.041 0.000 0.879 66 E CA -2.133 54.251 56.400 -0.027 0.000 0.762 66 E CB 2.098 31.782 29.700 -0.025 0.000 1.166 66 E HN 0.047 nan 8.360 nan 0.000 0.415 67 P HA 0.041 nan 4.420 nan 0.000 0.274 67 P C -0.725 176.575 177.300 0.001 0.000 1.237 67 P CA -0.552 62.541 63.100 -0.011 0.000 0.793 67 P CB 0.569 32.267 31.700 -0.003 0.000 0.977 68 K N 1.538 121.945 120.400 0.012 0.000 2.351 68 K HA 0.236 4.555 4.320 -0.002 0.000 0.287 68 K C -0.360 176.270 176.600 0.051 0.000 1.068 68 K CA 0.122 56.424 56.287 0.025 0.000 0.998 68 K CB -0.537 31.972 32.500 0.016 0.000 0.968 68 K HN 0.653 nan 8.250 nan 0.000 0.464 69 T N 0.046 114.654 114.554 0.090 0.000 2.838 69 T HA 0.460 4.809 4.350 -0.002 0.000 0.292 69 T C -0.610 174.198 174.700 0.179 0.000 1.113 69 T CA -0.867 61.319 62.100 0.143 0.000 1.008 69 T CB 1.896 70.896 68.868 0.220 0.000 1.259 69 T HN 0.297 nan 8.240 nan 0.000 0.520 70 T N 0.972 115.597 114.554 0.118 0.000 2.886 70 T HA 0.761 5.109 4.350 -0.002 0.000 0.292 70 T C -0.668 173.923 174.700 -0.181 0.000 1.012 70 T CA -0.637 61.467 62.100 0.005 0.000 0.982 70 T CB 1.402 70.240 68.868 -0.049 0.000 1.018 70 T HN 1.079 nan 8.240 nan 0.000 0.451 71 A N 3.537 126.074 122.820 -0.472 0.000 2.317 71 A HA 0.781 5.100 4.320 -0.002 0.000 0.327 71 A C -0.945 176.440 177.584 -0.332 0.000 1.178 71 A CA -0.694 50.967 52.037 -0.626 0.000 0.817 71 A CB 0.473 18.670 19.000 -1.337 0.000 1.189 71 A HN 0.632 nan 8.150 nan 0.000 0.489 72 L N 3.606 124.708 121.223 -0.202 0.000 2.294 72 L HA 0.462 4.801 4.340 -0.002 0.000 0.283 72 L C -0.443 176.285 176.870 -0.237 0.000 1.015 72 L CA 0.061 54.789 54.840 -0.187 0.000 0.831 72 L CB 0.456 42.523 42.059 0.013 0.000 1.217 72 L HN 0.590 nan 8.230 nan 0.000 0.420 73 I N 3.947 124.307 120.570 -0.349 0.000 2.355 73 I HA 0.345 4.514 4.170 -0.002 0.000 0.288 73 I C -0.375 175.527 176.117 -0.359 0.000 0.999 73 I CA -0.361 60.790 61.300 -0.248 0.000 1.163 73 I CB 1.014 38.888 38.000 -0.209 0.000 1.316 73 I HN 0.269 nan 8.210 nan 0.000 0.454 74 F N 3.315 123.221 119.950 -0.072 0.000 2.399 74 F HA 0.441 4.967 4.527 -0.002 0.000 0.328 74 F C 1.434 177.174 175.800 -0.101 0.000 1.084 74 F CA -0.390 57.566 58.000 -0.073 0.000 1.053 74 F CB 1.497 40.462 39.000 -0.057 0.000 1.209 74 F HN 0.508 nan 8.300 nan 0.000 0.502 75 A N 0.714 123.580 122.820 0.077 0.000 1.972 75 A HA -0.170 4.149 4.320 -0.002 0.000 0.219 75 A C 2.194 179.791 177.584 0.020 0.000 1.169 75 A CA 1.888 53.921 52.037 -0.007 0.000 0.635 75 A CB -1.212 17.785 19.000 -0.005 0.000 0.810 75 A HN 0.788 nan 8.150 nan 0.000 0.446 76 S N -1.770 113.966 115.700 0.060 0.000 2.440 76 S HA 0.205 4.674 4.470 -0.002 0.000 0.238 76 S C 1.637 176.247 174.600 0.017 0.000 1.010 76 S CA 1.504 59.718 58.200 0.025 0.000 0.972 76 S CB -0.542 62.657 63.200 -0.002 0.000 0.774 76 S HN 1.948 nan 8.310 nan 0.000 0.501 77 G N 0.573 109.391 108.800 0.030 0.000 2.213 77 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.226 77 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.226 77 G C -0.062 174.854 174.900 0.027 0.000 0.992 77 G CA -0.074 45.035 45.100 0.015 0.000 0.632 77 G HN 0.596 nan 8.290 nan 0.000 0.511 78 K N 0.341 120.770 120.400 0.048 0.000 2.270 78 K HA 0.607 4.926 4.320 -0.002 0.000 0.276 78 K C 0.060 176.751 176.600 0.152 0.000 1.023 78 K CA 0.059 56.370 56.287 0.039 0.000 0.955 78 K CB 1.250 33.719 32.500 -0.052 0.000 0.975 78 K HN 0.315 nan 8.250 nan 0.000 0.471 79 M N 2.786 122.437 119.600 0.084 0.000 2.395 79 M HA 0.285 4.764 4.480 -0.002 0.000 0.307 79 M C -1.592 174.755 176.300 0.079 0.000 1.091 79 M CA -0.887 54.472 55.300 0.099 0.000 0.919 79 M CB 1.723 34.334 32.600 0.017 0.000 1.662 79 M HN 0.281 nan 8.290 nan 0.000 0.440 80 V N 5.798 125.792 119.914 0.133 0.000 2.417 80 V HA 0.494 4.612 4.120 -0.002 0.000 0.291 80 V C -0.664 175.435 176.094 0.009 0.000 1.024 80 V CA -0.627 61.721 62.300 0.081 0.000 0.861 80 V CB 1.593 33.520 31.823 0.174 0.000 0.985 80 V HN 0.718 nan 8.190 nan 0.000 0.436 81 I N 4.116 124.694 120.570 0.013 0.000 2.354 81 I HA 0.632 4.801 4.170 -0.002 0.000 0.292 81 I C 0.242 176.388 176.117 0.049 0.000 0.989 81 I CA 0.294 61.611 61.300 0.028 0.000 1.188 81 I CB 1.920 40.016 38.000 0.160 0.000 1.342 81 I HN 0.660 nan 8.210 nan 0.000 0.457 82 T N 3.073 117.650 114.554 0.038 0.000 2.883 82 T HA 0.649 4.998 4.350 -0.002 0.000 0.296 82 T C 0.548 175.279 174.700 0.051 0.000 1.117 82 T CA 0.159 62.282 62.100 0.038 0.000 1.006 82 T CB 1.472 70.347 68.868 0.012 0.000 1.191 82 T HN 0.995 nan 8.240 nan 0.000 0.508 83 G N 0.965 109.791 108.800 0.043 0.000 2.213 83 G HA2 0.023 3.982 3.960 -0.002 0.000 0.236 83 G HA3 0.023 3.982 3.960 -0.002 0.000 0.236 83 G C 0.450 175.381 174.900 0.051 0.000 0.991 83 G CA 0.177 45.302 45.100 0.041 0.000 0.629 83 G HN 1.303 nan 8.290 nan 0.000 0.517 84 A N 0.021 122.883 122.820 0.070 0.000 2.386 84 A HA 0.663 4.981 4.320 -0.002 0.000 0.248 84 A C 1.204 178.818 177.584 0.050 0.000 1.082 84 A CA 0.693 52.772 52.037 0.070 0.000 0.789 84 A CB 0.409 19.470 19.000 0.102 0.000 1.025 84 A HN 0.156 nan 8.150 nan 0.000 0.490 85 K N 0.225 120.649 120.400 0.041 0.000 2.358 85 K HA 0.157 4.476 4.320 -0.002 0.000 0.200 85 K C 0.104 176.722 176.600 0.030 0.000 1.030 85 K CA 0.858 57.162 56.287 0.029 0.000 1.097 85 K CB 0.074 32.586 32.500 0.020 0.000 0.862 85 K HN 0.847 nan 8.250 nan 0.000 0.534 86 S N -1.103 114.622 115.700 0.041 0.000 2.588 86 S HA 0.324 4.793 4.470 -0.002 0.000 0.269 86 S C 0.347 174.988 174.600 0.067 0.000 1.157 86 S CA -0.716 57.509 58.200 0.042 0.000 0.824 86 S CB 1.566 64.786 63.200 0.033 0.000 1.126 86 S HN -0.092 nan 8.310 nan 0.000 0.464 87 E N 1.383 121.624 120.200 0.070 0.000 2.077 87 E HA -0.102 4.247 4.350 -0.002 0.000 0.193 87 E C 1.765 178.420 176.600 0.092 0.000 0.989 87 E CA 1.528 57.996 56.400 0.113 0.000 0.800 87 E CB -0.148 29.610 29.700 0.097 0.000 0.746 87 E HN 0.691 nan 8.360 nan 0.000 0.452 88 K N 0.360 120.785 120.400 0.041 0.000 2.057 88 K HA -0.137 4.182 4.320 -0.002 0.000 0.207 88 K C 2.329 178.925 176.600 -0.008 0.000 1.049 88 K CA 1.542 57.829 56.287 -0.000 0.000 0.931 88 K CB -0.182 32.315 32.500 -0.004 0.000 0.714 88 K HN 0.058 nan 8.250 nan 0.000 0.440 89 S N -0.133 115.580 115.700 0.021 0.000 2.406 89 S HA -0.094 4.375 4.470 -0.002 0.000 0.228 89 S C 1.958 176.593 174.600 0.059 0.000 1.020 89 S CA 1.441 59.655 58.200 0.023 0.000 0.965 89 S CB -0.288 62.929 63.200 0.030 0.000 0.798 89 S HN 0.470 nan 8.310 nan 0.000 0.488 90 S N 1.135 116.903 115.700 0.114 0.000 2.355 90 S HA -0.083 4.386 4.470 -0.002 0.000 0.222 90 S C 2.067 176.793 174.600 0.210 0.000 1.031 90 S CA 1.357 59.693 58.200 0.226 0.000 0.993 90 S CB -0.434 62.967 63.200 0.334 0.000 0.859 90 S HN 0.628 nan 8.310 nan 0.000 0.453 91 R N -0.068 120.401 120.500 -0.050 0.000 2.092 91 R HA 0.021 4.360 4.340 -0.002 0.000 0.231 91 R C 2.411 178.581 176.300 -0.218 0.000 1.119 91 R CA 1.605 57.415 56.100 -0.484 0.000 0.970 91 R CB -0.263 29.652 30.300 -0.642 0.000 0.864 91 R HN 0.474 nan 8.270 nan 0.000 0.440 92 M N -0.151 119.374 119.600 -0.124 0.000 2.132 92 M HA -0.068 4.411 4.480 -0.002 0.000 0.263 92 M C 2.479 178.737 176.300 -0.071 0.000 1.065 92 M CA 1.659 56.891 55.300 -0.114 0.000 1.122 92 M CB -0.227 32.320 32.600 -0.087 0.000 1.365 92 M HN 0.275 nan 8.290 nan 0.000 0.411 93 A N 0.739 123.565 122.820 0.010 0.000 1.877 93 A HA -0.078 4.241 4.320 -0.002 0.000 0.216 93 A C 2.423 180.121 177.584 0.189 0.000 1.186 93 A CA 2.017 54.080 52.037 0.043 0.000 0.620 93 A CB -1.039 18.068 19.000 0.179 0.000 0.822 93 A HN 0.483 nan 8.150 nan 0.000 0.443 94 A N -0.638 122.381 122.820 0.331 0.000 1.892 94 A HA -0.285 4.034 4.320 -0.002 0.000 0.218 94 A C 2.124 179.940 177.584 0.387 0.000 1.188 94 A CA 1.954 54.299 52.037 0.514 0.000 0.631 94 A CB -0.721 18.709 19.000 0.717 0.000 0.822 94 A HN 0.666 nan 8.150 nan 0.000 0.447 95 Q N -0.868 118.940 119.800 0.014 0.000 2.096 95 Q HA -0.180 4.159 4.340 -0.002 0.000 0.204 95 Q C 2.386 178.308 176.000 -0.131 0.000 0.982 95 Q CA 1.704 57.353 55.803 -0.257 0.000 0.850 95 Q CB -0.193 28.312 28.738 -0.388 0.000 0.901 95 Q HN 0.630 nan 8.270 nan 0.000 0.422 96 R N -0.583 119.837 120.500 -0.133 0.000 2.075 96 R HA -0.140 4.199 4.340 -0.002 0.000 0.232 96 R C 1.996 178.183 176.300 -0.187 0.000 1.126 96 R CA 1.364 57.344 56.100 -0.200 0.000 0.963 96 R CB -0.228 29.893 30.300 -0.298 0.000 0.858 96 R HN 0.310 nan 8.270 nan 0.000 0.435 97 Y N 0.516 120.810 120.300 -0.010 0.000 2.200 97 Y HA -0.144 4.404 4.550 -0.002 0.000 0.290 97 Y C 2.521 178.382 175.900 -0.064 0.000 1.137 97 Y CA 1.059 59.153 58.100 -0.011 0.000 1.163 97 Y CB -0.619 37.860 38.460 0.032 0.000 0.988 97 Y HN 0.110 nan 8.280 nan 0.000 0.518 98 A N 0.212 123.086 122.820 0.089 0.000 1.883 98 A HA -0.268 4.051 4.320 -0.002 0.000 0.217 98 A C 2.261 179.468 177.584 -0.629 0.000 1.186 98 A CA 2.090 54.028 52.037 -0.164 0.000 0.624 98 A CB -0.692 18.345 19.000 0.063 0.000 0.822 98 A HN 0.430 nan 8.150 nan 0.000 0.444 99 K N -0.482 119.717 120.400 -0.335 0.000 2.148 99 K HA -0.040 4.279 4.320 -0.002 0.000 0.204 99 K C 1.798 178.336 176.600 -0.103 0.000 1.050 99 K CA 1.242 57.396 56.287 -0.221 0.000 0.942 99 K CB -0.275 32.164 32.500 -0.101 0.000 0.724 99 K HN 0.524 nan 8.250 nan 0.000 0.446 100 I N 1.157 121.684 120.570 -0.070 0.000 2.202 100 I HA -0.285 3.884 4.170 -0.002 0.000 0.242 100 I C 2.058 178.216 176.117 0.067 0.000 1.091 100 I CA 0.743 62.049 61.300 0.010 0.000 1.368 100 I CB -0.174 37.846 38.000 0.034 0.000 1.058 100 I HN 0.171 nan 8.210 nan 0.000 0.410 101 I N 0.417 121.015 120.570 0.046 0.000 2.264 101 I HA -0.291 3.878 4.170 -0.002 0.000 0.248 101 I C 2.629 178.947 176.117 0.336 0.000 1.111 101 I CA 1.783 63.174 61.300 0.152 0.000 1.382 101 I CB -1.675 36.369 38.000 0.074 0.000 1.060 101 I HN 0.323 nan 8.210 nan 0.000 0.418 102 H N 1.301 120.475 119.070 0.173 0.000 2.326 102 H HA -0.055 4.500 4.556 -0.002 0.000 0.301 102 H C 2.134 177.525 175.328 0.106 0.000 1.081 102 H CA 1.034 57.167 56.048 0.142 0.000 1.334 102 H CB -0.417 29.403 29.762 0.097 0.000 1.385 102 H HN 0.300 nan 8.280 nan 0.000 0.504 103 K N 0.134 120.657 120.400 0.206 0.000 2.280 103 K HA -0.073 4.246 4.320 -0.002 0.000 0.202 103 K C 1.430 178.091 176.600 0.101 0.000 1.047 103 K CA 0.372 56.730 56.287 0.119 0.000 0.942 103 K CB 0.058 32.605 32.500 0.077 0.000 0.739 103 K HN 0.023 nan 8.250 nan 0.000 0.457 104 L N -0.296 121.023 121.223 0.160 0.000 2.552 104 L HA 0.051 4.390 4.340 -0.002 0.000 0.227 104 L C 1.177 178.028 176.870 -0.031 0.000 1.146 104 L CA 1.215 56.145 54.840 0.151 0.000 0.858 104 L CB -0.357 41.913 42.059 0.352 0.000 0.969 104 L HN 0.437 nan 8.230 nan 0.000 0.451 105 G N -1.946 106.841 108.800 -0.021 0.000 2.131 105 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.201 105 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.201 105 G C 0.122 174.826 174.900 -0.326 0.000 1.000 105 G CA -0.370 44.621 45.100 -0.181 0.000 0.680 105 G HN 0.160 nan 8.290 nan 0.000 0.514 106 F N 0.441 120.435 119.950 0.074 0.000 2.397 106 F HA 0.502 5.028 4.527 -0.002 0.000 0.331 106 F C 0.928 176.765 175.800 0.062 0.000 1.090 106 F CA -1.183 56.859 58.000 0.069 0.000 1.065 106 F CB 1.021 40.072 39.000 0.085 0.000 1.184 106 F HN -0.106 nan 8.300 nan 0.000 0.499 107 N N 2.256 121.076 118.700 0.201 0.000 3.052 107 N HA 0.253 4.992 4.740 -0.002 0.000 0.302 107 N C -0.319 175.233 175.510 0.071 0.000 1.332 107 N CA -0.062 53.028 53.050 0.066 0.000 1.129 107 N CB 0.299 38.809 38.487 0.037 0.000 1.436 107 N HN 0.562 nan 8.380 nan 0.000 0.536 108 A N 0.482 123.388 122.820 0.144 0.000 2.340 108 A HA 0.557 4.875 4.320 -0.002 0.000 0.268 108 A C 0.809 178.496 177.584 0.170 0.000 1.100 108 A CA -0.281 51.889 52.037 0.222 0.000 0.803 108 A CB 0.467 19.695 19.000 0.380 0.000 1.043 108 A HN 0.314 nan 8.150 nan 0.000 0.488 109 T N -1.886 112.782 114.554 0.190 0.000 2.930 109 T HA 0.598 4.947 4.350 -0.002 0.000 0.290 109 T C -0.675 174.197 174.700 0.287 0.000 1.052 109 T CA -0.439 61.787 62.100 0.210 0.000 1.017 109 T CB 1.011 69.946 68.868 0.111 0.000 1.137 109 T HN 0.454 nan 8.240 nan 0.000 0.511 110 F N 2.166 122.206 119.950 0.152 0.000 2.406 110 F HA 0.413 4.939 4.527 -0.002 0.000 0.358 110 F C -0.769 175.097 175.800 0.110 0.000 1.161 110 F CA -0.847 57.234 58.000 0.135 0.000 1.185 110 F CB -0.333 38.739 39.000 0.120 0.000 1.421 110 F HN 0.501 nan 8.300 nan 0.000 0.576 111 D N 4.846 125.183 120.400 -0.104 0.000 2.217 111 D HA 0.172 4.810 4.640 -0.002 0.000 0.243 111 D C -0.554 175.661 176.300 -0.142 0.000 1.054 111 D CA -0.020 53.941 54.000 -0.064 0.000 0.838 111 D CB 1.079 41.868 40.800 -0.018 0.000 1.162 111 D HN 0.530 nan 8.370 nan 0.000 0.472 112 D N 1.567 121.939 120.400 -0.046 0.000 2.894 112 D HA -0.302 4.337 4.640 -0.002 0.000 0.216 112 D C -0.302 175.962 176.300 -0.059 0.000 1.245 112 D CA 0.211 54.199 54.000 -0.020 0.000 0.728 112 D CB -1.829 38.957 40.800 -0.024 0.000 0.924 112 D HN 0.281 nan 8.370 nan 0.000 0.395 113 F N 0.653 120.480 119.950 -0.204 0.000 2.629 113 F HA 0.241 4.766 4.527 -0.002 0.000 0.377 113 F C 0.859 176.631 175.800 -0.047 0.000 1.101 113 F CA 0.531 58.435 58.000 -0.160 0.000 1.301 113 F CB 0.495 39.499 39.000 0.006 0.000 1.062 113 F HN 0.350 nan 8.300 nan 0.000 0.583 114 K N 7.292 127.203 120.400 -0.815 0.000 2.550 114 K HA 0.338 4.657 4.320 -0.002 0.000 0.252 114 K C -1.578 174.629 176.600 -0.655 0.000 0.943 114 K CA -0.845 55.127 56.287 -0.524 0.000 0.806 114 K CB 1.058 33.408 32.500 -0.250 0.000 1.289 114 K HN 0.507 nan 8.250 nan 0.000 0.435 115 I N 4.860 125.187 120.570 -0.406 0.000 2.517 115 I HA -0.002 4.167 4.170 -0.002 0.000 0.285 115 I C 1.090 177.114 176.117 -0.155 0.000 1.106 115 I CA 0.329 61.490 61.300 -0.232 0.000 1.402 115 I CB 1.209 39.174 38.000 -0.057 0.000 1.399 115 I HN 0.748 nan 8.210 nan 0.000 0.535 116 Q N 3.972 123.690 119.800 -0.138 0.000 2.349 116 Q HA 0.130 4.469 4.340 -0.002 0.000 0.209 116 Q C 0.248 176.213 176.000 -0.059 0.000 0.920 116 Q CA 0.610 56.355 55.803 -0.096 0.000 0.901 116 Q CB 0.352 29.032 28.738 -0.097 0.000 1.021 116 Q HN 0.666 nan 8.270 nan 0.000 0.519 117 N N -0.392 118.280 118.700 -0.047 0.000 2.446 117 N HA 0.382 5.121 4.740 -0.002 0.000 0.272 117 N C -1.885 173.614 175.510 -0.019 0.000 1.127 117 N CA -0.306 52.727 53.050 -0.028 0.000 0.896 117 N CB 1.500 39.975 38.487 -0.020 0.000 1.658 117 N HN -0.116 nan 8.380 nan 0.000 0.483 118 I N 1.965 122.524 120.570 -0.017 0.000 2.466 118 I HA 0.440 4.609 4.170 -0.002 0.000 0.289 118 I C -0.607 175.503 176.117 -0.012 0.000 1.026 118 I CA -1.034 60.257 61.300 -0.015 0.000 1.078 118 I CB 2.030 40.012 38.000 -0.029 0.000 1.249 118 I HN 0.128 nan 8.210 nan 0.000 0.429 119 V N 4.940 124.851 119.914 -0.004 0.000 2.513 119 V HA 0.685 4.803 4.120 -0.002 0.000 0.299 119 V C 0.024 176.117 176.094 -0.002 0.000 1.035 119 V CA -0.276 62.026 62.300 0.003 0.000 0.889 119 V CB 1.855 33.685 31.823 0.012 0.000 0.988 119 V HN 0.927 nan 8.190 nan 0.000 0.440 120 S N 2.551 118.251 115.700 -0.001 0.000 2.638 120 S HA 0.933 5.402 4.470 -0.002 0.000 0.274 120 S C -0.662 173.932 174.600 -0.010 0.000 1.157 120 S CA -0.371 57.822 58.200 -0.011 0.000 0.826 120 S CB 2.235 65.419 63.200 -0.025 0.000 1.139 120 S HN 1.216 nan 8.310 nan 0.000 0.474 121 S N -0.792 114.888 115.700 -0.033 0.000 2.579 121 S HA 0.918 5.387 4.470 -0.002 0.000 0.272 121 S C -0.341 174.194 174.600 -0.110 0.000 1.141 121 S CA -0.429 57.744 58.200 -0.044 0.000 0.843 121 S CB 0.656 63.843 63.200 -0.021 0.000 1.122 121 S HN 2.151 nan 8.310 nan 0.000 0.468 122 C N -0.430 118.785 119.300 -0.140 0.000 3.336 122 C HA 0.920 5.379 4.460 -0.002 0.000 0.339 122 C C -1.915 173.004 174.990 -0.119 0.000 1.468 122 C CA -0.665 58.233 59.018 -0.199 0.000 1.287 122 C CB 0.831 28.298 27.740 -0.454 0.000 1.682 122 C HN 0.994 nan 8.230 nan 0.000 0.451 123 D N 0.057 120.395 120.400 -0.104 0.000 2.602 123 D HA 0.409 5.048 4.640 -0.002 0.000 0.245 123 D C 0.526 176.803 176.300 -0.039 0.000 1.325 123 D CA -0.637 53.329 54.000 -0.056 0.000 0.952 123 D CB 1.170 41.943 40.800 -0.045 0.000 1.317 123 D HN 0.789 nan 8.370 nan 0.000 0.577 124 I N 0.097 120.626 120.570 -0.068 0.000 3.428 124 I HA 0.141 4.310 4.170 -0.002 0.000 0.286 124 I C 0.387 176.423 176.117 -0.134 0.000 1.287 124 I CA -0.036 61.210 61.300 -0.090 0.000 1.396 124 I CB -0.192 37.633 38.000 -0.291 0.000 1.062 124 I HN 0.302 nan 8.210 nan 0.000 0.471 125 K N 1.738 122.079 120.400 -0.099 0.000 3.129 125 K HA -0.220 4.099 4.320 -0.002 0.000 0.273 125 K C -0.635 176.039 176.600 0.124 0.000 1.123 125 K CA 1.092 57.389 56.287 0.016 0.000 0.800 125 K CB -2.114 30.430 32.500 0.073 0.000 1.238 125 K HN 0.727 nan 8.250 nan 0.000 0.492 126 F N -3.244 116.747 119.950 0.070 0.000 2.645 126 F HA 0.605 5.133 4.527 0.002 0.000 0.310 126 F C -0.098 175.734 175.800 0.052 0.000 1.102 126 F CA -1.213 56.818 58.000 0.051 0.000 0.952 126 F CB 1.045 40.068 39.000 0.039 0.000 1.326 126 F HN -0.223 nan 8.300 nan 0.000 0.456 127 S N 1.394 117.301 115.700 0.344 0.000 2.601 127 S HA 0.711 5.180 4.470 -0.002 0.000 0.271 127 S C -0.401 174.387 174.600 0.313 0.000 1.305 127 S CA -0.485 57.848 58.200 0.222 0.000 1.022 127 S CB 0.800 64.092 63.200 0.154 0.000 0.940 127 S HN 0.508 nan 8.310 nan 0.000 0.525 128 I N 1.726 122.406 120.570 0.184 0.000 2.465 128 I HA 0.400 4.569 4.170 -0.002 0.000 0.291 128 I C 0.233 176.403 176.117 0.089 0.000 1.014 128 I CA -0.614 60.791 61.300 0.174 0.000 1.093 128 I CB 1.607 39.663 38.000 0.093 0.000 1.267 128 I HN 0.451 nan 8.210 nan 0.000 0.431 129 R N 5.966 126.526 120.500 0.100 0.000 2.429 129 R HA 0.267 4.606 4.340 -0.002 0.000 0.302 129 R C 0.563 176.832 176.300 -0.052 0.000 1.268 129 R CA -0.113 56.019 56.100 0.052 0.000 1.090 129 R CB 0.201 30.560 30.300 0.099 0.000 1.102 129 R HN 0.773 nan 8.270 nan 0.000 0.522 130 L N 2.681 123.794 121.223 -0.184 0.000 2.131 130 L HA -0.164 4.175 4.340 -0.002 0.000 0.210 130 L C 1.506 178.108 176.870 -0.447 0.000 1.092 130 L CA 1.140 55.704 54.840 -0.460 0.000 0.759 130 L CB -0.161 41.334 42.059 -0.941 0.000 0.903 130 L HN 0.596 nan 8.230 nan 0.000 0.435 131 E N 0.443 120.526 120.200 -0.195 0.000 2.077 131 E HA -0.156 4.193 4.350 -0.002 0.000 0.193 131 E C 2.231 178.836 176.600 0.009 0.000 0.989 131 E CA 1.290 57.685 56.400 -0.007 0.000 0.800 131 E CB -0.506 29.321 29.700 0.212 0.000 0.746 131 E HN 0.451 nan 8.360 nan 0.000 0.452 132 G N 0.705 109.510 108.800 0.008 0.000 2.421 132 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.216 132 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.216 132 G C 1.564 176.275 174.900 -0.315 0.000 1.171 132 G CA 0.593 45.720 45.100 0.044 0.000 0.775 132 G HN 0.230 nan 8.290 nan 0.000 0.543 133 L N 0.528 121.357 121.223 -0.657 0.000 2.046 133 L HA 0.001 4.340 4.340 -0.002 0.000 0.208 133 L C 3.230 179.983 176.870 -0.194 0.000 1.077 133 L CA 1.525 55.951 54.840 -0.689 0.000 0.747 133 L CB -0.251 41.531 42.059 -0.461 0.000 0.896 133 L HN 0.295 nan 8.230 nan 0.000 0.432 134 A N -0.978 121.694 122.820 -0.246 0.000 1.933 134 A HA -0.239 4.080 4.320 -0.002 0.000 0.218 134 A C 1.794 179.242 177.584 -0.225 0.000 1.175 134 A CA 1.516 53.407 52.037 -0.244 0.000 0.628 134 A CB -0.798 17.966 19.000 -0.394 0.000 0.814 134 A HN 0.561 nan 8.150 nan 0.000 0.444 135 Y N -0.791 119.521 120.300 0.020 0.000 2.523 135 Y HA 0.305 4.854 4.550 -0.003 0.000 0.279 135 Y C 2.540 178.432 175.900 -0.015 0.000 1.139 135 Y CA -0.033 58.079 58.100 0.020 0.000 1.296 135 Y CB -0.357 38.117 38.460 0.025 0.000 1.045 135 Y HN 0.317 nan 8.280 nan 0.000 0.538 136 A N -1.164 121.689 122.820 0.054 0.000 2.072 136 A HA -0.013 4.306 4.320 -0.002 0.000 0.216 136 A C 0.359 177.717 177.584 -0.377 0.000 1.156 136 A CA 0.925 52.877 52.037 -0.141 0.000 0.701 136 A CB -0.469 18.452 19.000 -0.132 0.000 0.816 136 A HN 0.507 nan 8.150 nan 0.000 0.458 137 H N -1.137 117.983 119.070 0.083 0.000 2.779 137 H HA 0.186 4.740 4.556 -0.002 0.000 0.230 137 H C 1.302 176.692 175.328 0.102 0.000 1.365 137 H CA 0.323 56.441 56.048 0.117 0.000 1.086 137 H CB 0.577 30.421 29.762 0.137 0.000 2.038 137 H HN 0.431 nan 8.280 nan 0.000 0.558 138 S N 0.149 115.936 115.700 0.144 0.000 2.474 138 S HA -0.180 4.289 4.470 -0.002 0.000 0.235 138 S C 1.779 176.412 174.600 0.054 0.000 0.997 138 S CA 1.056 59.311 58.200 0.091 0.000 0.949 138 S CB -0.050 63.217 63.200 0.113 0.000 0.766 138 S HN 0.595 nan 8.310 nan 0.000 0.517 139 N N 0.204 118.946 118.700 0.070 0.000 2.467 139 N HA -0.008 4.731 4.740 -0.002 0.000 0.184 139 N C 0.701 176.050 175.510 -0.269 0.000 1.106 139 N CA 0.431 53.440 53.050 -0.068 0.000 0.892 139 N CB -0.642 37.799 38.487 -0.076 0.000 0.969 139 N HN 0.600 nan 8.380 nan 0.000 0.454 140 Y N 0.245 120.442 120.300 -0.171 0.000 2.444 140 Y HA 0.297 4.846 4.550 -0.001 0.000 0.252 140 Y C 0.973 176.552 175.900 -0.535 0.000 1.091 140 Y CA -0.451 57.390 58.100 -0.431 0.000 1.276 140 Y CB 0.645 38.681 38.460 -0.706 0.000 1.170 140 Y HN 0.255 nan 8.280 nan 0.000 0.517 141 C N -2.092 117.117 119.300 -0.151 0.000 3.171 141 C HA 0.888 5.347 4.460 -0.002 0.000 0.308 141 C C -0.439 174.553 174.990 0.004 0.000 1.334 141 C CA -1.027 57.936 59.018 -0.092 0.000 1.473 141 C CB 1.492 29.230 27.740 -0.002 0.000 1.866 141 C HN -0.006 nan 8.230 nan 0.000 0.465 142 S N 0.431 116.172 115.700 0.069 0.000 2.521 142 S HA 0.734 5.203 4.470 -0.002 0.000 0.295 142 S C -1.721 173.108 174.600 0.383 0.000 1.098 142 S CA -0.246 58.064 58.200 0.183 0.000 0.999 142 S CB 1.303 64.617 63.200 0.190 0.000 1.034 142 S HN 0.882 nan 8.310 nan 0.000 0.483 143 Y N 2.370 122.746 120.300 0.127 0.000 2.315 143 Y HA 0.431 4.980 4.550 -0.002 0.000 0.324 143 Y C -1.121 174.670 175.900 -0.182 0.000 1.062 143 Y CA -0.893 57.224 58.100 0.028 0.000 1.159 143 Y CB 1.048 39.451 38.460 -0.094 0.000 1.145 143 Y HN 0.604 nan 8.280 nan 0.000 0.442 144 E N 8.151 127.768 120.200 -0.972 0.000 2.908 144 E HA 0.189 4.538 4.350 -0.002 0.000 0.291 144 E C -2.530 173.384 176.600 -1.144 0.000 1.154 144 E CA -1.533 54.290 56.400 -0.961 0.000 0.784 144 E CB 1.468 30.765 29.700 -0.671 0.000 1.500 144 E HN 0.443 nan 8.360 nan 0.000 0.382 145 P HA -0.175 nan 4.420 nan 0.000 0.222 145 P C 1.243 178.322 177.300 -0.370 0.000 1.147 145 P CA 0.932 63.670 63.100 -0.603 0.000 0.790 145 P CB 0.574 31.997 31.700 -0.461 0.000 0.780 146 E N -0.056 119.934 120.200 -0.350 0.000 2.204 146 E HA -0.128 4.221 4.350 -0.002 0.000 0.195 146 E C 1.701 178.192 176.600 -0.183 0.000 0.990 146 E CA 0.878 57.152 56.400 -0.210 0.000 0.821 146 E CB -0.250 29.346 29.700 -0.173 0.000 0.750 146 E HN 0.243 nan 8.360 nan 0.000 0.477 147 L N -0.819 120.227 121.223 -0.295 0.000 2.500 147 L HA 0.242 4.581 4.340 -0.002 0.000 0.219 147 L C -0.041 176.839 176.870 0.017 0.000 1.057 147 L CA -0.301 54.459 54.840 -0.134 0.000 0.854 147 L CB 0.404 42.412 42.059 -0.085 0.000 1.078 147 L HN 0.065 nan 8.230 nan 0.000 0.480 148 F N -2.182 117.751 119.950 -0.029 0.000 2.665 148 F HA 0.676 5.202 4.527 -0.002 0.000 0.308 148 F C -3.204 172.616 175.800 0.032 0.000 1.112 148 F CA -2.644 55.364 58.000 0.012 0.000 0.972 148 F CB 0.159 39.169 39.000 0.016 0.000 1.295 148 F HN -0.312 nan 8.300 nan 0.000 0.440 149 P HA 0.503 nan 4.420 nan 0.000 0.281 149 P C 0.136 177.682 177.300 0.409 0.000 1.249 149 P CA 0.423 63.711 63.100 0.313 0.000 0.810 149 P CB 1.459 33.366 31.700 0.344 0.000 1.008 150 G N 1.027 110.049 108.800 0.369 0.000 2.846 150 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.660 150 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.660 150 G C -1.209 173.849 174.900 0.263 0.000 1.464 150 G CA -0.394 44.749 45.100 0.071 0.000 0.891 150 G HN 0.757 nan 8.290 nan 0.000 0.552 151 L N 0.362 121.578 121.223 -0.011 0.000 2.295 151 L HA 0.811 5.150 4.340 -0.002 0.000 0.285 151 L C 0.284 177.160 176.870 0.010 0.000 1.035 151 L CA -1.222 53.689 54.840 0.118 0.000 0.806 151 L CB 0.811 42.790 42.059 -0.132 0.000 1.214 151 L HN 0.521 nan 8.230 nan 0.000 0.426 152 I N 5.270 125.879 120.570 0.064 0.000 2.312 152 I HA 0.202 4.371 4.170 -0.002 0.000 0.290 152 I C -1.216 174.925 176.117 0.040 0.000 1.008 152 I CA -0.437 60.841 61.300 -0.036 0.000 1.226 152 I CB 1.038 38.917 38.000 -0.201 0.000 1.371 152 I HN 0.534 nan 8.210 nan 0.000 0.468 153 Y N 6.850 127.122 120.300 -0.048 0.000 2.334 153 Y HA 0.402 4.950 4.550 -0.002 0.000 0.336 153 Y C 0.078 175.989 175.900 0.018 0.000 0.960 153 Y CA -0.806 57.292 58.100 -0.004 0.000 1.164 153 Y CB 1.000 39.444 38.460 -0.026 0.000 1.155 153 Y HN 0.468 nan 8.280 nan 0.000 0.478 154 R N 7.723 128.166 120.500 -0.096 0.000 2.287 154 R HA 0.311 4.650 4.340 -0.002 0.000 0.327 154 R C -0.719 175.639 176.300 0.097 0.000 1.109 154 R CA -0.372 55.729 56.100 0.001 0.000 1.013 154 R CB 0.266 30.520 30.300 -0.076 0.000 1.126 154 R HN 0.870 nan 8.270 nan 0.000 0.503 155 M N 4.365 124.137 119.600 0.287 0.000 2.217 155 M HA 0.064 4.543 4.480 -0.002 0.000 0.354 155 M C 0.281 176.695 176.300 0.191 0.000 1.225 155 M CA -0.137 55.364 55.300 0.336 0.000 1.137 155 M CB 1.528 34.304 32.600 0.294 0.000 1.576 155 M HN 0.450 nan 8.290 nan 0.000 0.461 156 V N 3.062 123.099 119.914 0.205 0.000 2.492 156 V HA 0.053 4.171 4.120 -0.002 0.000 0.241 156 V C 0.313 176.466 176.094 0.100 0.000 1.041 156 V CA 1.229 63.603 62.300 0.123 0.000 1.057 156 V CB -0.156 31.741 31.823 0.122 0.000 0.711 156 V HN 0.726 nan 8.190 nan 0.000 0.468 157 K N 2.138 122.606 120.400 0.113 0.000 2.521 157 K HA 0.398 4.717 4.320 -0.002 0.000 0.248 157 K C -2.670 173.974 176.600 0.074 0.000 0.978 157 K CA -1.578 54.757 56.287 0.079 0.000 0.947 157 K CB 1.980 34.523 32.500 0.071 0.000 1.165 157 K HN 0.219 nan 8.250 nan 0.000 0.445 158 P HA 0.088 nan 4.420 nan 0.000 0.279 158 P C -0.844 176.493 177.300 0.062 0.000 1.282 158 P CA -0.642 62.491 63.100 0.054 0.000 0.788 158 P CB 0.814 32.540 31.700 0.043 0.000 1.139 159 K N 1.123 121.550 120.400 0.046 0.000 2.110 159 K HA 0.257 4.576 4.320 -0.002 0.000 0.260 159 K C -0.628 175.998 176.600 0.043 0.000 1.126 159 K CA -0.076 56.237 56.287 0.044 0.000 1.005 159 K CB -0.628 31.887 32.500 0.024 0.000 1.336 159 K HN 0.296 nan 8.250 nan 0.000 0.369 160 I N 3.767 124.376 120.570 0.066 0.000 2.647 160 I HA 0.241 4.410 4.170 -0.002 0.000 0.295 160 I C -0.496 175.674 176.117 0.088 0.000 1.078 160 I CA -1.010 60.330 61.300 0.066 0.000 1.048 160 I CB 2.035 40.078 38.000 0.071 0.000 1.239 160 I HN 0.094 nan 8.210 nan 0.000 0.421 161 V N 6.393 126.346 119.914 0.065 0.000 2.370 161 V HA 0.420 4.539 4.120 -0.002 0.000 0.283 161 V C -0.172 175.966 176.094 0.074 0.000 1.023 161 V CA -0.554 61.788 62.300 0.070 0.000 0.857 161 V CB 1.663 33.500 31.823 0.024 0.000 0.985 161 V HN 0.376 nan 8.190 nan 0.000 0.443 162 L N 6.239 127.526 121.223 0.107 0.000 2.325 162 L HA 0.591 4.930 4.340 -0.002 0.000 0.278 162 L C -0.330 176.556 176.870 0.027 0.000 1.023 162 L CA -0.136 54.748 54.840 0.074 0.000 0.811 162 L CB 1.423 43.516 42.059 0.057 0.000 1.249 162 L HN 0.413 nan 8.230 nan 0.000 0.431 163 L N 4.459 125.676 121.223 -0.010 0.000 2.287 163 L HA 0.586 4.925 4.340 -0.002 0.000 0.287 163 L C -0.653 176.046 176.870 -0.285 0.000 1.022 163 L CA -0.322 54.413 54.840 -0.175 0.000 0.814 163 L CB 1.167 43.162 42.059 -0.106 0.000 1.217 163 L HN 0.468 nan 8.230 nan 0.000 0.420 164 I N 3.144 123.469 120.570 -0.408 0.000 2.362 164 I HA 0.418 4.587 4.170 -0.002 0.000 0.289 164 I C -0.674 175.182 176.117 -0.436 0.000 0.994 164 I CA -0.241 60.894 61.300 -0.275 0.000 1.158 164 I CB 1.351 39.263 38.000 -0.147 0.000 1.315 164 I HN 0.336 nan 8.210 nan 0.000 0.451 165 F N 4.342 124.300 119.950 0.014 0.000 2.507 165 F HA 0.335 4.860 4.527 -0.003 0.000 0.327 165 F C 1.212 177.012 175.800 0.001 0.000 1.068 165 F CA -0.693 57.322 58.000 0.026 0.000 0.965 165 F CB 1.388 40.410 39.000 0.037 0.000 1.192 165 F HN 0.104 nan 8.300 nan 0.000 0.476 166 V N 0.785 120.823 119.914 0.207 0.000 2.380 166 V HA -0.306 3.813 4.120 -0.002 0.000 0.251 166 V C 2.138 178.300 176.094 0.113 0.000 1.063 166 V CA 2.433 64.805 62.300 0.119 0.000 1.055 166 V CB -0.931 30.967 31.823 0.124 0.000 0.657 166 V HN 0.916 nan 8.190 nan 0.000 0.455 167 S N -0.002 115.775 115.700 0.129 0.000 2.469 167 S HA 0.059 4.528 4.470 -0.002 0.000 0.238 167 S C 1.738 176.359 174.600 0.035 0.000 0.998 167 S CA 1.164 59.409 58.200 0.075 0.000 0.957 167 S CB 0.013 63.241 63.200 0.047 0.000 0.764 167 S HN 1.310 nan 8.310 nan 0.000 0.514 168 G N 0.541 109.358 108.800 0.028 0.000 2.176 168 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.232 168 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.232 168 G C -0.083 174.804 174.900 -0.022 0.000 0.986 168 G CA 0.018 45.066 45.100 -0.087 0.000 0.643 168 G HN 0.590 nan 8.290 nan 0.000 0.522 169 K N 0.547 120.989 120.400 0.069 0.000 2.298 169 K HA 0.538 4.857 4.320 -0.002 0.000 0.280 169 K C 0.130 176.876 176.600 0.242 0.000 1.032 169 K CA -0.122 56.220 56.287 0.093 0.000 0.958 169 K CB 0.871 33.374 32.500 0.006 0.000 0.978 169 K HN 0.140 nan 8.250 nan 0.000 0.472 170 I N 3.167 123.835 120.570 0.164 0.000 2.498 170 I HA 0.277 4.446 4.170 -0.002 0.000 0.290 170 I C -0.400 175.809 176.117 0.153 0.000 1.032 170 I CA -0.898 60.511 61.300 0.182 0.000 1.073 170 I CB 1.635 39.732 38.000 0.162 0.000 1.251 170 I HN 0.242 nan 8.210 nan 0.000 0.426 171 V N 6.864 126.898 119.914 0.201 0.000 2.495 171 V HA 0.495 4.614 4.120 -0.002 0.000 0.298 171 V C -0.290 175.864 176.094 0.099 0.000 1.031 171 V CA -0.600 61.788 62.300 0.147 0.000 0.871 171 V CB 2.249 34.203 31.823 0.217 0.000 0.988 171 V HN 0.416 nan 8.190 nan 0.000 0.432 172 L N 4.938 126.199 121.223 0.064 0.000 2.313 172 L HA 0.800 5.138 4.340 -0.002 0.000 0.283 172 L C 0.337 177.230 176.870 0.038 0.000 1.013 172 L CA 0.033 54.907 54.840 0.057 0.000 0.816 172 L CB 2.084 44.177 42.059 0.058 0.000 1.236 172 L HN 0.858 nan 8.230 nan 0.000 0.419 173 T N -1.680 112.896 114.554 0.036 0.000 2.916 173 T HA 0.719 5.068 4.350 -0.002 0.000 0.292 173 T C 0.625 175.334 174.700 0.016 0.000 1.055 173 T CA -0.169 61.945 62.100 0.023 0.000 1.009 173 T CB 1.900 70.782 68.868 0.024 0.000 1.118 173 T HN 1.004 nan 8.240 nan 0.000 0.497 174 G N 0.102 108.905 108.800 0.005 0.000 2.157 174 G HA2 0.117 4.076 3.960 -0.002 0.000 0.248 174 G HA3 0.117 4.076 3.960 -0.002 0.000 0.248 174 G C 0.337 175.234 174.900 -0.005 0.000 0.979 174 G CA -0.002 45.098 45.100 -0.000 0.000 0.650 174 G HN 1.528 nan 8.290 nan 0.000 0.529 175 A N -0.612 122.202 122.820 -0.009 0.000 2.388 175 A HA 0.777 5.096 4.320 -0.002 0.000 0.257 175 A C 1.052 178.621 177.584 -0.025 0.000 1.095 175 A CA 0.874 52.900 52.037 -0.019 0.000 0.791 175 A CB 0.672 19.650 19.000 -0.035 0.000 1.029 175 A HN 0.213 nan 8.150 nan 0.000 0.489 176 K N -0.000 120.385 120.400 -0.024 0.000 2.348 176 K HA 0.203 4.522 4.320 -0.002 0.000 0.194 176 K C 0.116 176.703 176.600 -0.022 0.000 1.052 176 K CA 1.067 57.339 56.287 -0.025 0.000 1.004 176 K CB 0.632 33.118 32.500 -0.023 0.000 0.873 176 K HN 0.753 nan 8.250 nan 0.000 0.523 177 V N -1.259 118.637 119.914 -0.031 0.000 2.925 177 V HA 0.415 4.534 4.120 -0.002 0.000 0.311 177 V C 0.692 176.733 176.094 -0.089 0.000 1.104 177 V CA -1.153 61.124 62.300 -0.039 0.000 0.954 177 V CB 2.086 33.897 31.823 -0.020 0.000 1.022 177 V HN 0.174 nan 8.190 nan 0.000 0.427 178 R N 0.765 121.187 120.500 -0.130 0.000 2.148 178 R HA -0.127 4.212 4.340 -0.002 0.000 0.227 178 R C 1.340 177.397 176.300 -0.405 0.000 1.103 178 R CA 2.217 58.145 56.100 -0.287 0.000 0.983 178 R CB -0.515 29.602 30.300 -0.306 0.000 0.874 178 R HN 0.870 nan 8.270 nan 0.000 0.451 179 D N 0.636 120.919 120.400 -0.196 0.000 2.149 179 D HA -0.190 4.449 4.640 -0.002 0.000 0.198 179 D C 1.043 177.314 176.300 -0.048 0.000 0.990 179 D CA 1.654 55.605 54.000 -0.081 0.000 0.839 179 D CB -0.151 40.655 40.800 0.010 0.000 0.948 179 D HN 0.290 nan 8.370 nan 0.000 0.460 180 D N -0.466 119.900 120.400 -0.056 0.000 2.178 180 D HA -0.091 4.548 4.640 -0.002 0.000 0.202 180 D C 2.152 178.445 176.300 -0.012 0.000 0.974 180 D CA 0.493 54.485 54.000 -0.014 0.000 0.841 180 D CB -0.136 40.658 40.800 -0.010 0.000 0.953 180 D HN 0.412 nan 8.370 nan 0.000 0.478 181 I N 0.183 120.696 120.570 -0.095 0.000 2.179 181 I HA -0.295 3.874 4.170 -0.002 0.000 0.242 181 I C 2.089 178.256 176.117 0.084 0.000 1.088 181 I CA 0.952 62.212 61.300 -0.065 0.000 1.357 181 I CB -0.282 37.598 38.000 -0.199 0.000 1.051 181 I HN -0.021 nan 8.210 nan 0.000 0.409 182 Y N 0.621 120.959 120.300 0.064 0.000 2.200 182 Y HA -0.250 4.299 4.550 -0.002 0.000 0.290 182 Y C 2.716 178.677 175.900 0.101 0.000 1.137 182 Y CA 1.098 59.250 58.100 0.087 0.000 1.163 182 Y CB -1.110 37.381 38.460 0.052 0.000 0.988 182 Y HN 0.196 nan 8.280 nan 0.000 0.518 183 Q N 0.506 120.434 119.800 0.214 0.000 2.084 183 Q HA -0.121 4.218 4.340 -0.002 0.000 0.202 183 Q C 2.365 178.427 176.000 0.104 0.000 0.978 183 Q CA 1.841 57.722 55.803 0.130 0.000 0.844 183 Q CB -0.540 28.251 28.738 0.087 0.000 0.898 183 Q HN 0.376 nan 8.270 nan 0.000 0.426 184 A N -0.487 122.400 122.820 0.112 0.000 1.902 184 A HA -0.163 4.156 4.320 -0.002 0.000 0.217 184 A C 1.993 179.639 177.584 0.102 0.000 1.181 184 A CA 1.495 53.586 52.037 0.090 0.000 0.623 184 A CB -0.990 18.068 19.000 0.096 0.000 0.818 184 A HN 0.554 nan 8.150 nan 0.000 0.443 185 F N 1.253 121.227 119.950 0.040 0.000 2.206 185 F HA -0.099 4.426 4.527 -0.002 0.000 0.298 185 F C 1.933 177.759 175.800 0.043 0.000 1.090 185 F CA 1.565 59.588 58.000 0.038 0.000 1.323 185 F CB -0.215 38.823 39.000 0.064 0.000 1.028 185 F HN 0.193 nan 8.300 nan 0.000 0.492 186 N N 0.802 119.516 118.700 0.024 0.000 2.166 186 N HA -0.179 4.560 4.740 -0.002 0.000 0.186 186 N C 1.428 176.881 175.510 -0.096 0.000 1.019 186 N CA 1.217 54.229 53.050 -0.063 0.000 0.856 186 N CB -0.634 37.864 38.487 0.017 0.000 0.993 186 N HN 0.311 nan 8.380 nan 0.000 0.426 187 N N 0.746 119.399 118.700 -0.079 0.000 2.142 187 N HA -0.077 4.661 4.740 -0.002 0.000 0.186 187 N C 1.687 177.082 175.510 -0.192 0.000 1.023 187 N CA 0.434 53.423 53.050 -0.102 0.000 0.852 187 N CB -0.237 38.208 38.487 -0.069 0.000 0.998 187 N HN 0.216 nan 8.380 nan 0.000 0.424 188 I N -0.102 120.305 120.570 -0.273 0.000 2.584 188 I HA -0.110 4.059 4.170 -0.002 0.000 0.255 188 I C 1.935 177.852 176.117 -0.333 0.000 1.145 188 I CA 0.428 61.504 61.300 -0.374 0.000 1.462 188 I CB -0.294 37.464 38.000 -0.405 0.000 1.102 188 I HN 0.059 nan 8.210 nan 0.000 0.433 189 Y N 3.292 123.270 120.300 -0.538 0.000 2.114 189 Y HA -0.164 4.386 4.550 -0.001 0.000 0.282 189 Y C -0.739 175.038 175.900 -0.204 0.000 1.165 189 Y CA 2.012 59.824 58.100 -0.481 0.000 1.148 189 Y CB -1.753 36.339 38.460 -0.613 0.000 0.972 189 Y HN 0.215 nan 8.280 nan 0.000 0.504 190 P HA -0.135 nan 4.420 nan 0.000 0.222 190 P C 1.682 178.877 177.300 -0.175 0.000 1.147 190 P CA 1.639 64.632 63.100 -0.178 0.000 0.790 190 P CB -0.002 31.659 31.700 -0.064 0.000 0.780 191 V N 0.376 120.187 119.914 -0.171 0.000 2.407 191 V HA -0.174 3.945 4.120 -0.002 0.000 0.245 191 V C 2.807 178.897 176.094 -0.007 0.000 1.041 191 V CA 1.295 63.540 62.300 -0.092 0.000 1.040 191 V CB -1.166 30.520 31.823 -0.229 0.000 0.671 191 V HN -0.010 nan 8.190 nan 0.000 0.455 192 L N 0.538 121.702 121.223 -0.099 0.000 2.012 192 L HA -0.214 4.124 4.340 -0.002 0.000 0.210 192 L C 2.526 179.457 176.870 0.101 0.000 1.073 192 L CA 2.277 57.127 54.840 0.016 0.000 0.748 192 L CB -0.863 41.166 42.059 -0.051 0.000 0.891 192 L HN 0.427 nan 8.230 nan 0.000 0.431 193 I N -2.377 118.121 120.570 -0.120 0.000 2.454 193 I HA -0.284 3.885 4.170 -0.002 0.000 0.254 193 I C 2.200 178.173 176.117 -0.241 0.000 1.156 193 I CA 1.380 62.540 61.300 -0.233 0.000 1.433 193 I CB -0.551 37.217 38.000 -0.388 0.000 1.082 193 I HN 0.317 nan 8.210 nan 0.000 0.432 194 Q N 0.217 119.889 119.800 -0.213 0.000 2.364 194 Q HA -0.054 4.284 4.340 -0.002 0.000 0.207 194 Q C 0.736 176.411 176.000 -0.541 0.000 0.970 194 Q CA 0.828 56.417 55.803 -0.356 0.000 0.888 194 Q CB -0.011 28.499 28.738 -0.381 0.000 0.951 194 Q HN 0.714 nan 8.270 nan 0.000 0.469 195 H N -0.750 118.306 119.070 -0.024 0.000 2.510 195 H HA 0.199 4.754 4.556 -0.001 0.000 0.266 195 H C -0.313 175.035 175.328 0.034 0.000 1.146 195 H CA -0.290 55.764 56.048 0.010 0.000 0.993 195 H CB 0.286 30.066 29.762 0.031 0.000 1.727 195 H HN 0.075 nan 8.280 nan 0.000 0.590 196 R N 2.232 122.726 120.500 -0.009 0.000 2.623 196 R HA 0.078 4.417 4.340 -0.002 0.000 0.271 196 R C -0.061 176.237 176.300 -0.003 0.000 1.043 196 R CA 0.327 56.377 56.100 -0.083 0.000 1.083 196 R CB 0.690 30.662 30.300 -0.546 0.000 0.974 196 R HN 0.220 nan 8.270 nan 0.000 0.436 197 K N 2.629 123.074 120.400 0.075 0.000 2.477 197 K HA 0.503 4.822 4.320 -0.002 0.000 0.255 197 K C -1.115 175.525 176.600 0.066 0.000 0.952 197 K CA -0.756 55.569 56.287 0.064 0.000 0.826 197 K CB 1.927 34.481 32.500 0.091 0.000 1.331 197 K HN 0.651 nan 8.250 nan 0.000 0.437 198 A N 0.000 122.846 122.820 0.043 0.000 2.254 198 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 198 A CA 0.000 52.064 52.037 0.045 0.000 0.836 198 A CB 0.000 19.017 19.000 0.028 0.000 0.831 198 A HN 0.000 nan 8.150 nan 0.000 0.486