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 3jsk_1_F DATA FIRST_RESID 35 DATA SEQUENCE GLSKPLLELM PTLGTDAFTF SPIRESTVSR AMTRRYFADL DAHAETDIVI DATA SEQUENCE VGAGSCGLSA AYVLSTLRPD LRITIVEAGV APGGGAWLGG QLFSAMVMRK DATA SEQUENCE PADVFLDEVG VPYEDEGDYV VVKHAALFTS TVLSKVLQRP NVKLFNATTV DATA SEQUENCE EDLITRKHXX XXXXXXXXXX XXXXAKVRIA GVVTNWTLVS MHHDDQSXMD DATA SEQUENCE PNTINAPVII STTGHDGPFG AFSVKRLVSM KQMERLNGMR GLDMQSAEDA DATA SEQUENCE IVNNTREIVP GLIVGGMELS EIDGANRMGP TFGAMALSGV KAAHEAIRVF DATA SEQUENCE DLRKAQND 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 35 G C 0.000 174.895 174.900 -0.009 0.000 0.946 35 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 36 L N 0.664 121.881 121.223 -0.010 0.000 2.469 36 L HA 0.548 4.888 4.340 0.000 0.000 0.253 36 L C 1.511 178.375 176.870 -0.010 0.000 1.143 36 L CA -0.727 54.106 54.840 -0.011 0.000 0.804 36 L CB 1.365 43.416 42.059 -0.014 0.000 1.214 36 L HN 0.782 nan 8.230 nan 0.000 0.476 37 S N -0.446 115.249 115.700 -0.009 0.000 2.593 37 S HA 0.123 4.593 4.470 0.000 0.000 0.269 37 S C 0.652 175.247 174.600 -0.009 0.000 1.334 37 S CA -0.558 57.637 58.200 -0.007 0.000 1.015 37 S CB 1.096 64.293 63.200 -0.005 0.000 0.912 37 S HN 0.563 nan 8.310 nan 0.000 0.541 38 K N 1.360 121.755 120.400 -0.007 0.000 2.057 38 K HA -0.012 4.308 4.320 0.000 0.000 0.206 38 K C -0.910 175.685 176.600 -0.008 0.000 1.050 38 K CA 1.380 57.662 56.287 -0.008 0.000 0.935 38 K CB -1.287 31.210 32.500 -0.005 0.000 0.715 38 K HN 0.491 nan 8.250 nan 0.000 0.439 39 P HA -0.185 nan 4.420 nan 0.000 0.215 39 P C 1.293 178.586 177.300 -0.013 0.000 1.153 39 P CA 0.910 64.006 63.100 -0.006 0.000 0.853 39 P CB 0.116 31.816 31.700 -0.001 0.000 0.788 40 L N -1.005 120.209 121.223 -0.015 0.000 2.056 40 L HA -0.096 4.244 4.340 0.000 0.000 0.207 40 L C 2.167 179.018 176.870 -0.032 0.000 1.078 40 L CA 1.701 56.525 54.840 -0.026 0.000 0.749 40 L CB -1.377 40.668 42.059 -0.023 0.000 0.901 40 L HN -0.124 nan 8.230 nan 0.000 0.433 41 L N -0.759 120.450 121.223 -0.024 0.000 2.191 41 L HA -0.210 4.130 4.340 0.000 0.000 0.212 41 L C 2.302 179.157 176.870 -0.024 0.000 1.103 41 L CA 1.269 56.095 54.840 -0.024 0.000 0.769 41 L CB -0.395 41.653 42.059 -0.018 0.000 0.908 41 L HN 0.378 nan 8.230 nan 0.000 0.438 42 E N -0.622 119.565 120.200 -0.021 0.000 2.371 42 E HA -0.152 4.198 4.350 0.000 0.000 0.194 42 E C 1.854 178.440 176.600 -0.022 0.000 1.012 42 E CA 0.341 56.731 56.400 -0.017 0.000 0.860 42 E CB 0.209 29.903 29.700 -0.010 0.000 0.811 42 E HN 0.267 nan 8.360 nan 0.000 0.502 43 L N 0.019 121.222 121.223 -0.035 0.000 2.249 43 L HA 0.063 4.403 4.340 0.000 0.000 0.207 43 L C 1.885 178.700 176.870 -0.091 0.000 1.090 43 L CA 1.202 56.009 54.840 -0.054 0.000 0.802 43 L CB -0.052 41.969 42.059 -0.064 0.000 0.947 43 L HN 0.072 nan 8.230 nan 0.000 0.453 44 M N 0.145 119.694 119.600 -0.084 0.000 2.082 44 M HA -0.179 4.301 4.480 0.000 0.000 0.258 44 M C -0.222 176.030 176.300 -0.081 0.000 1.069 44 M CA 2.341 57.584 55.300 -0.095 0.000 1.102 44 M CB -1.578 30.981 32.600 -0.068 0.000 1.336 44 M HN 0.170 nan 8.290 nan 0.000 0.404 45 P HA -0.109 nan 4.420 nan 0.000 0.218 45 P C 1.206 178.489 177.300 -0.029 0.000 1.148 45 P CA 1.302 64.381 63.100 -0.034 0.000 0.822 45 P CB -0.212 31.475 31.700 -0.022 0.000 0.784 46 T N -0.210 114.325 114.554 -0.031 0.000 2.821 46 T HA -0.028 4.322 4.350 0.000 0.000 0.267 46 T C 0.778 175.476 174.700 -0.003 0.000 1.046 46 T CA 0.506 62.608 62.100 0.004 0.000 1.139 46 T CB -0.762 68.127 68.868 0.034 0.000 0.871 46 T HN 0.044 nan 8.240 nan 0.000 0.454 47 L N 1.580 122.727 121.223 -0.127 0.000 2.562 47 L HA 0.333 4.674 4.340 0.000 0.000 0.271 47 L C 1.546 178.378 176.870 -0.064 0.000 1.167 47 L CA 0.320 55.039 54.840 -0.202 0.000 0.917 47 L CB -0.126 41.749 42.059 -0.307 0.000 1.187 47 L HN 0.459 nan 8.230 nan 0.000 0.482 48 G N 1.663 110.469 108.800 0.010 0.000 2.184 48 G HA2 -0.221 3.739 3.960 0.000 0.000 0.206 48 G HA3 -0.221 3.739 3.960 0.000 0.000 0.206 48 G C 0.204 175.131 174.900 0.045 0.000 0.995 48 G CA 0.015 45.132 45.100 0.028 0.000 0.651 48 G HN 0.752 nan 8.290 nan 0.000 0.511 49 T N -2.377 112.215 114.554 0.065 0.000 2.940 49 T HA 0.598 4.948 4.350 0.000 0.000 0.288 49 T C 0.545 175.286 174.700 0.067 0.000 1.033 49 T CA 0.186 62.318 62.100 0.053 0.000 1.033 49 T CB 1.948 70.840 68.868 0.040 0.000 1.079 49 T HN -0.155 nan 8.240 nan 0.000 0.496 50 D N 0.680 121.103 120.400 0.038 0.000 2.392 50 D HA 0.048 4.688 4.640 0.000 0.000 0.228 50 D C 1.965 178.270 176.300 0.009 0.000 1.003 50 D CA 0.888 54.901 54.000 0.023 0.000 0.917 50 D CB -0.299 40.507 40.800 0.009 0.000 0.890 50 D HN 0.728 nan 8.370 nan 0.000 0.532 51 A N 0.453 123.289 122.820 0.027 0.000 1.970 51 A HA -0.041 4.280 4.320 0.000 0.000 0.216 51 A C 0.902 178.492 177.584 0.010 0.000 1.170 51 A CA -0.048 51.998 52.037 0.014 0.000 0.645 51 A CB -0.355 18.662 19.000 0.028 0.000 0.816 51 A HN 0.181 nan 8.150 nan 0.000 0.447 52 F N 0.984 120.896 119.950 -0.064 0.000 2.443 52 F HA 0.507 5.034 4.527 0.000 0.000 0.353 52 F C 0.210 175.945 175.800 -0.107 0.000 1.101 52 F CA 0.686 58.621 58.000 -0.108 0.000 1.226 52 F CB 0.774 39.697 39.000 -0.128 0.000 1.140 52 F HN -0.006 nan 8.300 nan 0.000 0.557 53 T N 6.215 119.878 114.554 -1.485 0.000 3.047 53 T HA 0.404 4.754 4.350 0.000 0.000 0.340 53 T C -1.245 172.821 174.700 -1.056 0.000 1.421 53 T CA -0.567 60.868 62.100 -1.108 0.000 1.090 53 T CB 0.211 68.822 68.868 -0.428 0.000 1.292 53 T HN 0.379 nan 8.240 nan 0.000 0.480 54 F N 2.452 122.047 119.950 -0.591 0.000 2.375 54 F HA 0.503 5.030 4.527 0.000 0.000 0.333 54 F C 1.545 177.256 175.800 -0.148 0.000 1.104 54 F CA -0.159 57.692 58.000 -0.249 0.000 1.149 54 F CB 1.254 40.202 39.000 -0.088 0.000 1.190 54 F HN 0.484 nan 8.300 nan 0.000 0.533 55 S N 2.676 118.463 115.700 0.145 0.000 2.566 55 S HA 0.096 4.566 4.470 0.000 0.000 0.280 55 S C -2.147 172.491 174.600 0.063 0.000 1.343 55 S CA -0.979 57.264 58.200 0.070 0.000 1.036 55 S CB -0.119 63.127 63.200 0.078 0.000 0.866 55 S HN 0.304 nan 8.310 nan 0.000 0.526 56 P HA 0.423 nan 4.420 nan 0.000 0.268 56 P C -0.766 176.541 177.300 0.013 0.000 1.208 56 P CA -0.183 62.925 63.100 0.014 0.000 0.777 56 P CB 0.343 32.046 31.700 0.005 0.000 0.875 57 I N 0.496 121.067 120.570 0.002 0.000 2.882 57 I HA 0.479 4.649 4.170 0.000 0.000 0.298 57 I C -1.499 174.611 176.117 -0.011 0.000 1.462 57 I CA -0.867 60.429 61.300 -0.006 0.000 1.000 57 I CB 2.266 40.255 38.000 -0.018 0.000 1.340 57 I HN 0.126 nan 8.210 nan 0.000 0.462 58 R N 3.708 124.202 120.500 -0.011 0.000 2.480 58 R HA 0.582 4.922 4.340 0.000 0.000 0.306 58 R C 0.442 176.732 176.300 -0.016 0.000 0.958 58 R CA -0.224 55.869 56.100 -0.013 0.000 0.861 58 R CB 1.384 31.679 30.300 -0.009 0.000 1.171 58 R HN 0.661 nan 8.270 nan 0.000 0.445 59 E N 1.087 121.275 120.200 -0.020 0.000 2.065 59 E HA -0.281 4.069 4.350 0.000 0.000 0.201 59 E C 1.371 177.960 176.600 -0.018 0.000 1.016 59 E CA 2.742 59.128 56.400 -0.023 0.000 0.818 59 E CB -0.125 29.560 29.700 -0.025 0.000 0.749 59 E HN 0.805 nan 8.360 nan 0.000 0.453 60 S N -0.267 115.424 115.700 -0.016 0.000 2.423 60 S HA -0.254 4.216 4.470 0.000 0.000 0.238 60 S C 2.029 176.624 174.600 -0.008 0.000 1.028 60 S CA 1.727 59.919 58.200 -0.013 0.000 1.000 60 S CB -0.894 62.298 63.200 -0.013 0.000 0.797 60 S HN 0.212 nan 8.310 nan 0.000 0.487 61 T N 2.165 116.715 114.554 -0.007 0.000 2.708 61 T HA -0.020 4.330 4.350 0.000 0.000 0.266 61 T C 1.917 176.617 174.700 0.001 0.000 1.037 61 T CA 1.441 63.540 62.100 -0.001 0.000 1.146 61 T CB -0.569 68.298 68.868 -0.001 0.000 0.865 61 T HN 0.338 nan 8.240 nan 0.000 0.435 62 V N 1.267 121.177 119.914 -0.006 0.000 2.295 62 V HA -0.170 3.950 4.120 0.000 0.000 0.246 62 V C 2.711 178.807 176.094 0.003 0.000 1.049 62 V CA 1.957 64.253 62.300 -0.006 0.000 1.024 62 V CB -0.956 30.855 31.823 -0.021 0.000 0.648 62 V HN 0.509 nan 8.190 nan 0.000 0.447 63 S N -0.028 115.670 115.700 -0.003 0.000 2.359 63 S HA -0.283 4.187 4.470 0.000 0.000 0.223 63 S C 2.184 176.795 174.600 0.019 0.000 1.039 63 S CA 2.078 60.279 58.200 0.002 0.000 1.042 63 S CB -0.294 62.901 63.200 -0.010 0.000 0.915 63 S HN 0.577 nan 8.310 nan 0.000 0.439 64 R N 0.570 121.078 120.500 0.014 0.000 2.148 64 R HA 0.077 4.417 4.340 0.000 0.000 0.227 64 R C 2.583 178.911 176.300 0.047 0.000 1.103 64 R CA 1.049 57.163 56.100 0.023 0.000 0.983 64 R CB -0.493 29.814 30.300 0.011 0.000 0.874 64 R HN 0.517 nan 8.270 nan 0.000 0.451 65 A N 0.767 123.611 122.820 0.041 0.000 1.933 65 A HA -0.152 4.168 4.320 0.000 0.000 0.218 65 A C 2.052 179.684 177.584 0.079 0.000 1.175 65 A CA 1.300 53.368 52.037 0.051 0.000 0.628 65 A CB -0.247 18.774 19.000 0.034 0.000 0.814 65 A HN 0.179 nan 8.150 nan 0.000 0.444 66 M N -0.797 118.853 119.600 0.083 0.000 2.257 66 M HA -0.066 4.414 4.480 0.000 0.000 0.260 66 M C 2.531 178.960 176.300 0.215 0.000 1.102 66 M CA 1.757 57.129 55.300 0.120 0.000 1.169 66 M CB -0.778 31.863 32.600 0.069 0.000 1.323 66 M HN 0.591 nan 8.290 nan 0.000 0.447 67 T N -0.701 113.976 114.554 0.204 0.000 2.699 67 T HA -0.208 4.142 4.350 0.000 0.000 0.268 67 T C 1.876 176.813 174.700 0.395 0.000 1.036 67 T CA 1.536 63.838 62.100 0.337 0.000 1.147 67 T CB -0.503 68.429 68.868 0.107 0.000 0.862 67 T HN 0.302 nan 8.240 nan 0.000 0.446 68 R N 0.891 121.519 120.500 0.214 0.000 2.080 68 R HA -0.013 4.327 4.340 0.000 0.000 0.236 68 R C 3.000 179.440 176.300 0.233 0.000 1.137 68 R CA 1.528 57.739 56.100 0.184 0.000 0.943 68 R CB -0.145 30.219 30.300 0.106 0.000 0.846 68 R HN 0.431 nan 8.270 nan 0.000 0.431 69 R N -1.256 119.371 120.500 0.211 0.000 2.081 69 R HA -0.182 4.158 4.340 0.000 0.000 0.235 69 R C 2.255 178.687 176.300 0.220 0.000 1.131 69 R CA 1.694 57.904 56.100 0.182 0.000 0.960 69 R CB -0.536 29.852 30.300 0.146 0.000 0.856 69 R HN 0.306 nan 8.270 nan 0.000 0.436 70 Y N 0.515 120.926 120.300 0.185 0.000 2.145 70 Y HA -0.210 4.340 4.550 0.000 0.000 0.286 70 Y C 1.826 177.782 175.900 0.093 0.000 1.145 70 Y CA 1.597 59.786 58.100 0.149 0.000 1.148 70 Y CB -0.339 38.217 38.460 0.161 0.000 0.981 70 Y HN -0.089 nan 8.280 nan 0.000 0.507 71 F N -0.696 119.394 119.950 0.233 0.000 2.365 71 F HA -0.122 4.405 4.527 0.000 0.000 0.300 71 F C 2.386 178.232 175.800 0.076 0.000 1.090 71 F CA 0.737 58.823 58.000 0.145 0.000 1.408 71 F CB -0.567 38.526 39.000 0.156 0.000 1.060 71 F HN 0.135 nan 8.300 nan 0.000 0.534 72 A N -0.004 122.933 122.820 0.195 0.000 1.897 72 A HA -0.155 4.165 4.320 0.000 0.000 0.215 72 A C 2.029 179.661 177.584 0.080 0.000 1.181 72 A CA 1.785 53.895 52.037 0.123 0.000 0.620 72 A CB -0.639 18.426 19.000 0.108 0.000 0.821 72 A HN 0.218 nan 8.150 nan 0.000 0.443 73 D N -0.070 120.354 120.400 0.040 0.000 2.097 73 D HA -0.133 4.508 4.640 0.000 0.000 0.195 73 D C 1.806 178.214 176.300 0.180 0.000 0.989 73 D CA 1.006 55.064 54.000 0.096 0.000 0.827 73 D CB -0.355 40.370 40.800 -0.124 0.000 0.966 73 D HN 0.232 nan 8.370 nan 0.000 0.456 74 L N 1.436 122.632 121.223 -0.045 0.000 2.042 74 L HA -0.164 4.176 4.340 0.000 0.000 0.210 74 L C 2.017 178.884 176.870 -0.006 0.000 1.076 74 L CA 1.558 56.330 54.840 -0.113 0.000 0.749 74 L CB -0.846 41.036 42.059 -0.296 0.000 0.893 74 L HN -0.002 nan 8.230 nan 0.000 0.432 75 D N -0.824 119.596 120.400 0.033 0.000 2.097 75 D HA -0.137 4.503 4.640 0.000 0.000 0.197 75 D C 2.079 178.393 176.300 0.025 0.000 0.984 75 D CA 1.374 55.399 54.000 0.040 0.000 0.826 75 D CB 0.323 41.160 40.800 0.062 0.000 0.973 75 D HN 0.277 nan 8.370 nan 0.000 0.460 76 A N 0.076 122.911 122.820 0.025 0.000 1.930 76 A HA -0.157 4.163 4.320 0.000 0.000 0.217 76 A C 2.026 179.526 177.584 -0.140 0.000 1.175 76 A CA 1.198 53.194 52.037 -0.067 0.000 0.627 76 A CB -0.726 18.205 19.000 -0.115 0.000 0.815 76 A HN 0.400 nan 8.150 nan 0.000 0.443 77 H N -0.991 118.103 119.070 0.040 0.000 2.551 77 H HA 0.246 4.802 4.556 0.000 0.000 0.266 77 H C 2.344 177.677 175.328 0.008 0.000 0.964 77 H CA 0.654 56.740 56.048 0.063 0.000 1.180 77 H CB -0.029 29.860 29.762 0.212 0.000 1.408 77 H HN 0.552 nan 8.280 nan 0.000 0.563 78 A N 1.191 124.045 122.820 0.057 0.000 1.986 78 A HA -0.191 4.129 4.320 0.000 0.000 0.220 78 A C 1.076 178.663 177.584 0.004 0.000 1.171 78 A CA 1.439 53.472 52.037 -0.005 0.000 0.640 78 A CB -0.065 18.923 19.000 -0.019 0.000 0.811 78 A HN 0.251 nan 8.150 nan 0.000 0.451 79 E N -0.874 119.331 120.200 0.009 0.000 2.267 79 E HA 0.494 4.844 4.350 0.000 0.000 0.248 79 E C -0.346 176.258 176.600 0.007 0.000 0.899 79 E CA -0.085 56.320 56.400 0.008 0.000 0.764 79 E CB 0.985 30.684 29.700 -0.001 0.000 1.227 79 E HN 0.229 nan 8.360 nan 0.000 0.421 80 T N 1.647 116.225 114.554 0.039 0.000 2.807 80 T HA 0.346 4.696 4.350 0.000 0.000 0.277 80 T C 0.066 174.821 174.700 0.091 0.000 1.006 80 T CA -0.437 61.691 62.100 0.046 0.000 1.006 80 T CB 0.987 69.928 68.868 0.123 0.000 1.274 80 T HN 0.310 nan 8.240 nan 0.000 0.569 81 D N 0.021 120.481 120.400 0.100 0.000 2.527 81 D HA 0.304 4.944 4.640 0.000 0.000 0.249 81 D C 0.328 176.756 176.300 0.214 0.000 1.029 81 D CA 0.816 54.937 54.000 0.202 0.000 0.951 81 D CB 0.366 41.189 40.800 0.038 0.000 1.093 81 D HN 0.460 nan 8.370 nan 0.000 0.464 82 I N 1.181 121.803 120.570 0.087 0.000 2.509 82 I HA 0.270 4.440 4.170 0.000 0.000 0.293 82 I C -0.773 175.393 176.117 0.082 0.000 1.020 82 I CA -0.805 60.545 61.300 0.084 0.000 1.088 82 I CB 3.013 41.018 38.000 0.009 0.000 1.267 82 I HN -0.334 nan 8.210 nan 0.000 0.430 83 V N 6.752 126.717 119.914 0.085 0.000 2.495 83 V HA 0.490 4.610 4.120 0.000 0.000 0.298 83 V C -0.198 175.934 176.094 0.064 0.000 1.031 83 V CA -0.491 61.856 62.300 0.078 0.000 0.871 83 V CB 2.215 34.081 31.823 0.071 0.000 0.988 83 V HN 0.465 nan 8.190 nan 0.000 0.432 84 I N 4.749 125.353 120.570 0.057 0.000 2.382 84 I HA 0.384 4.554 4.170 0.000 0.000 0.285 84 I C -0.590 175.555 176.117 0.045 0.000 1.007 84 I CA -0.719 60.612 61.300 0.051 0.000 1.142 84 I CB 1.932 39.959 38.000 0.045 0.000 1.289 84 I HN 0.272 nan 8.210 nan 0.000 0.453 85 V N 5.626 125.567 119.914 0.044 0.000 2.334 85 V HA 0.712 4.832 4.120 0.000 0.000 0.267 85 V C 0.540 176.656 176.094 0.037 0.000 1.040 85 V CA -0.374 61.942 62.300 0.027 0.000 0.866 85 V CB 0.614 32.446 31.823 0.015 0.000 1.019 85 V HN 1.050 nan 8.190 nan 0.000 0.468 86 G N 4.179 112.999 108.800 0.033 0.000 3.152 86 G HA2 0.235 4.195 3.960 0.000 0.000 0.666 86 G HA3 0.235 4.195 3.960 0.000 0.000 0.666 86 G C -0.129 174.795 174.900 0.040 0.000 1.205 86 G CA -0.373 44.750 45.100 0.038 0.000 1.178 86 G HN 1.320 nan 8.290 nan 0.000 0.510 87 A N 1.538 124.383 122.820 0.041 0.000 3.019 87 A HA 0.719 5.039 4.320 0.000 0.000 0.262 87 A C 1.424 179.020 177.584 0.020 0.000 1.509 87 A CA 1.109 53.166 52.037 0.034 0.000 1.159 87 A CB -0.314 18.712 19.000 0.042 0.000 1.042 87 A HN 1.914 nan 8.150 nan 0.000 0.641 88 G N -0.542 108.273 108.800 0.025 0.000 2.531 88 G HA2 0.364 4.324 3.960 0.000 0.000 0.281 88 G HA3 0.364 4.324 3.960 0.000 0.000 0.281 88 G C 1.301 176.218 174.900 0.028 0.000 1.382 88 G CA 0.413 45.524 45.100 0.019 0.000 1.045 88 G HN 0.728 nan 8.290 nan 0.000 0.533 89 S N -1.805 113.939 115.700 0.073 0.000 2.400 89 S HA -0.214 4.256 4.470 0.000 0.000 0.232 89 S C 2.285 176.965 174.600 0.133 0.000 1.025 89 S CA 1.705 60.003 58.200 0.163 0.000 0.993 89 S CB -0.903 62.445 63.200 0.246 0.000 0.808 89 S HN 0.584 nan 8.310 nan 0.000 0.478 90 C N 1.792 121.142 119.300 0.083 0.000 2.518 90 C HA 0.295 4.755 4.460 0.000 0.000 0.279 90 C C 3.062 178.077 174.990 0.042 0.000 1.279 90 C CA 0.600 59.643 59.018 0.041 0.000 1.703 90 C CB -1.619 26.140 27.740 0.031 0.000 2.072 90 C HN 0.672 nan 8.230 nan 0.000 0.487 91 G N 0.589 109.417 108.800 0.046 0.000 2.440 91 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 91 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 91 G C 1.630 176.563 174.900 0.055 0.000 1.154 91 G CA 1.081 46.209 45.100 0.047 0.000 0.767 91 G HN 0.586 nan 8.290 nan 0.000 0.552 92 L N 0.552 121.804 121.223 0.049 0.000 2.056 92 L HA -0.069 4.271 4.340 0.000 0.000 0.207 92 L C 3.203 180.147 176.870 0.123 0.000 1.078 92 L CA 1.157 56.027 54.840 0.051 0.000 0.749 92 L CB -0.335 41.712 42.059 -0.019 0.000 0.901 92 L HN 0.193 nan 8.230 nan 0.000 0.433 93 S N -0.101 115.679 115.700 0.133 0.000 2.368 93 S HA -0.150 4.320 4.470 0.000 0.000 0.224 93 S C 2.200 176.926 174.600 0.210 0.000 1.029 93 S CA 1.149 59.470 58.200 0.202 0.000 0.988 93 S CB -0.259 62.879 63.200 -0.103 0.000 0.838 93 S HN 0.492 nan 8.310 nan 0.000 0.462 94 A N 1.757 124.642 122.820 0.108 0.000 1.883 94 A HA 0.008 4.328 4.320 0.000 0.000 0.217 94 A C 2.374 180.026 177.584 0.113 0.000 1.186 94 A CA 1.877 53.973 52.037 0.099 0.000 0.624 94 A CB -1.203 17.835 19.000 0.063 0.000 0.822 94 A HN 0.529 nan 8.150 nan 0.000 0.444 95 A N -1.723 121.160 122.820 0.105 0.000 1.933 95 A HA -0.110 4.210 4.320 0.000 0.000 0.218 95 A C 2.136 179.771 177.584 0.084 0.000 1.175 95 A CA 1.713 53.794 52.037 0.074 0.000 0.628 95 A CB -0.770 18.266 19.000 0.060 0.000 0.814 95 A HN 0.782 nan 8.150 nan 0.000 0.444 96 Y N 0.442 120.783 120.300 0.068 0.000 2.133 96 Y HA -0.160 4.390 4.550 0.000 0.000 0.287 96 Y C 2.323 178.274 175.900 0.085 0.000 1.134 96 Y CA 2.061 60.206 58.100 0.075 0.000 1.133 96 Y CB -0.334 38.203 38.460 0.129 0.000 0.987 96 Y HN 0.055 nan 8.280 nan 0.000 0.502 97 V N 0.105 120.147 119.914 0.214 0.000 2.343 97 V HA -0.277 3.843 4.120 0.000 0.000 0.247 97 V C 2.333 178.416 176.094 -0.018 0.000 1.051 97 V CA 1.674 64.051 62.300 0.128 0.000 1.036 97 V CB -0.924 31.052 31.823 0.255 0.000 0.654 97 V HN 0.426 nan 8.190 nan 0.000 0.451 98 L N 1.167 122.388 121.223 -0.002 0.000 1.955 98 L HA -0.182 4.159 4.340 0.000 0.000 0.213 98 L C 2.841 179.652 176.870 -0.098 0.000 1.072 98 L CA 2.663 57.479 54.840 -0.040 0.000 0.755 98 L CB -0.981 41.064 42.059 -0.023 0.000 0.888 98 L HN 0.540 nan 8.230 nan 0.000 0.432 99 S N -2.840 112.790 115.700 -0.118 0.000 2.400 99 S HA -0.205 4.265 4.470 0.000 0.000 0.232 99 S C 1.844 176.338 174.600 -0.178 0.000 1.025 99 S CA 1.697 59.814 58.200 -0.138 0.000 0.993 99 S CB -1.134 61.991 63.200 -0.125 0.000 0.808 99 S HN 0.545 nan 8.310 nan 0.000 0.478 100 T N 2.339 116.734 114.554 -0.264 0.000 2.812 100 T HA 0.229 4.579 4.350 0.000 0.000 0.264 100 T C 1.601 176.215 174.700 -0.142 0.000 1.042 100 T CA 1.141 63.083 62.100 -0.263 0.000 1.140 100 T CB -0.346 68.261 68.868 -0.434 0.000 0.870 100 T HN 0.324 nan 8.240 nan 0.000 0.445 101 L N -0.015 121.144 121.223 -0.107 0.000 2.418 101 L HA 0.170 4.510 4.340 0.000 0.000 0.218 101 L C 0.788 177.616 176.870 -0.069 0.000 1.125 101 L CA 0.572 55.377 54.840 -0.059 0.000 0.835 101 L CB 0.200 42.246 42.059 -0.020 0.000 0.953 101 L HN -0.075 nan 8.230 nan 0.000 0.454 102 R N -0.771 119.672 120.500 -0.095 0.000 2.687 102 R HA 0.233 4.573 4.340 0.000 0.000 0.264 102 R C -2.160 174.074 176.300 -0.111 0.000 1.715 102 R CA -1.497 54.538 56.100 -0.109 0.000 1.633 102 R CB 0.411 30.622 30.300 -0.148 0.000 1.353 102 R HN -0.124 nan 8.270 nan 0.000 0.653 103 P HA -0.119 nan 4.420 nan 0.000 0.230 103 P C 0.833 178.087 177.300 -0.077 0.000 1.158 103 P CA 0.978 64.030 63.100 -0.081 0.000 0.769 103 P CB 0.344 32.004 31.700 -0.066 0.000 0.807 104 D N -0.858 119.492 120.400 -0.083 0.000 2.234 104 D HA -0.069 4.571 4.640 0.000 0.000 0.205 104 D C 0.645 176.885 176.300 -0.101 0.000 0.962 104 D CA 0.500 54.454 54.000 -0.076 0.000 0.855 104 D CB -0.457 40.306 40.800 -0.062 0.000 0.951 104 D HN 0.192 nan 8.370 nan 0.000 0.500 105 L N 0.796 121.929 121.223 -0.151 0.000 2.350 105 L HA 0.326 4.666 4.340 0.000 0.000 0.275 105 L C 0.793 177.586 176.870 -0.128 0.000 1.099 105 L CA -0.854 53.867 54.840 -0.198 0.000 0.808 105 L CB 1.292 43.137 42.059 -0.357 0.000 1.149 105 L HN -0.151 nan 8.230 nan 0.000 0.442 106 R N 3.150 123.590 120.500 -0.101 0.000 2.265 106 R HA 0.508 4.848 4.340 0.000 0.000 0.314 106 R C -1.026 175.274 176.300 -0.000 0.000 1.053 106 R CA -0.346 55.720 56.100 -0.058 0.000 0.931 106 R CB 0.552 30.784 30.300 -0.113 0.000 1.024 106 R HN 0.571 nan 8.270 nan 0.000 0.457 107 I N 4.140 124.737 120.570 0.046 0.000 2.362 107 I HA 0.208 4.378 4.170 0.000 0.000 0.289 107 I C -0.404 175.782 176.117 0.116 0.000 0.994 107 I CA -0.609 60.724 61.300 0.056 0.000 1.158 107 I CB 2.203 40.204 38.000 0.001 0.000 1.315 107 I HN 0.599 nan 8.210 nan 0.000 0.451 108 T N 7.235 121.870 114.554 0.135 0.000 2.770 108 T HA 0.531 4.881 4.350 0.000 0.000 0.297 108 T C -0.019 174.724 174.700 0.070 0.000 0.997 108 T CA -0.287 61.879 62.100 0.109 0.000 0.949 108 T CB 0.505 69.536 68.868 0.272 0.000 0.941 108 T HN 0.269 nan 8.240 nan 0.000 0.457 109 I N 3.362 123.938 120.570 0.010 0.000 2.315 109 I HA 0.339 4.509 4.170 0.000 0.000 0.291 109 I C -0.269 175.905 176.117 0.096 0.000 1.006 109 I CA -0.880 60.441 61.300 0.035 0.000 1.265 109 I CB 1.361 39.361 38.000 0.000 0.000 1.387 109 I HN 0.261 nan 8.210 nan 0.000 0.475 110 V N 5.769 125.738 119.914 0.092 0.000 2.311 110 V HA 0.272 4.392 4.120 0.000 0.000 0.275 110 V C -0.149 175.978 176.094 0.055 0.000 1.022 110 V CA -0.501 61.855 62.300 0.094 0.000 0.830 110 V CB 1.253 33.085 31.823 0.015 0.000 1.012 110 V HN 0.659 nan 8.190 nan 0.000 0.452 111 E N 4.362 124.612 120.200 0.083 0.000 2.145 111 E HA 0.666 5.016 4.350 0.000 0.000 0.262 111 E C 0.772 177.417 176.600 0.075 0.000 0.883 111 E CA 0.060 56.502 56.400 0.069 0.000 0.748 111 E CB 1.667 31.415 29.700 0.080 0.000 1.140 111 E HN 0.584 nan 8.360 nan 0.000 0.417 112 A N 4.130 126.979 122.820 0.047 0.000 1.869 112 A HA -0.022 4.298 4.320 0.000 0.000 0.218 112 A C 1.406 179.035 177.584 0.074 0.000 1.203 112 A CA 1.626 53.693 52.037 0.049 0.000 0.638 112 A CB -1.416 17.600 19.000 0.026 0.000 0.831 112 A HN 0.676 nan 8.150 nan 0.000 0.450 113 G N -1.956 106.890 108.800 0.077 0.000 2.614 113 G HA2 0.335 4.295 3.960 0.000 0.000 0.239 113 G HA3 0.335 4.295 3.960 0.000 0.000 0.239 113 G C 0.851 175.805 174.900 0.090 0.000 1.240 113 G CA 0.090 45.240 45.100 0.083 0.000 0.842 113 G HN 0.248 nan 8.290 nan 0.000 0.584 114 V N 1.675 121.633 119.914 0.072 0.000 2.323 114 V HA 0.043 4.163 4.120 0.000 0.000 0.244 114 V C 2.035 178.172 176.094 0.072 0.000 1.041 114 V CA 1.996 64.334 62.300 0.062 0.000 1.025 114 V CB -0.785 31.055 31.823 0.027 0.000 0.656 114 V HN 0.861 nan 8.190 nan 0.000 0.451 115 A N 1.925 124.791 122.820 0.076 0.000 2.301 115 A HA 0.627 4.947 4.320 0.000 0.000 0.298 115 A C -2.070 175.638 177.584 0.206 0.000 1.185 115 A CA -1.166 50.939 52.037 0.114 0.000 0.830 115 A CB 0.229 19.254 19.000 0.042 0.000 1.112 115 A HN 0.314 nan 8.150 nan 0.000 0.508 116 P HA 0.582 nan 4.420 nan 0.000 0.297 116 P C 0.601 178.083 177.300 0.304 0.000 1.307 116 P CA 0.641 63.867 63.100 0.211 0.000 0.773 116 P CB 1.228 33.008 31.700 0.134 0.000 1.265 117 G N -2.495 106.357 108.800 0.086 0.000 2.184 117 G HA2 -0.007 3.953 3.960 0.000 0.000 0.206 117 G HA3 -0.007 3.953 3.960 0.000 0.000 0.206 117 G C 0.720 175.536 174.900 -0.140 0.000 0.995 117 G CA 0.301 45.287 45.100 -0.190 0.000 0.651 117 G HN 0.892 nan 8.290 nan 0.000 0.511 118 G N 0.058 108.892 108.800 0.056 0.000 2.684 118 G HA2 0.098 4.058 3.960 0.000 0.000 0.332 118 G HA3 0.098 4.058 3.960 0.000 0.000 0.332 118 G C 1.427 176.395 174.900 0.114 0.000 1.306 118 G CA 1.873 47.021 45.100 0.079 0.000 1.002 118 G HN 1.941 nan 8.290 nan 0.000 0.545 119 G N -0.079 108.784 108.800 0.104 0.000 3.518 119 G HA2 0.584 4.545 3.960 0.000 0.000 0.273 119 G HA3 0.584 4.545 3.960 0.000 0.000 0.273 119 G C 0.856 175.880 174.900 0.206 0.000 1.199 119 G CA 1.144 46.343 45.100 0.164 0.000 0.899 119 G HN 1.631 nan 8.290 nan 0.000 0.533 120 A N -0.576 122.244 122.820 0.001 0.000 2.415 120 A HA 0.372 4.692 4.320 0.000 0.000 0.248 120 A C 1.178 178.598 177.584 -0.273 0.000 1.299 120 A CA -0.465 51.465 52.037 -0.179 0.000 0.899 120 A CB -0.336 18.502 19.000 -0.269 0.000 0.997 120 A HN 0.552 nan 8.150 nan 0.000 0.506 121 W N -0.620 120.746 121.300 0.111 0.000 2.996 121 W HA 0.443 5.103 4.660 0.000 0.000 0.270 121 W C 0.290 176.930 176.519 0.202 0.000 1.280 121 W CA -0.173 57.252 57.345 0.133 0.000 1.549 121 W CB 0.321 29.843 29.460 0.102 0.000 1.079 121 W HN 0.078 nan 8.180 nan 0.000 0.629 122 L N -1.514 119.917 121.223 0.346 0.000 2.341 122 L HA 0.718 5.058 4.340 0.000 0.000 0.254 122 L C 0.932 177.949 176.870 0.246 0.000 1.040 122 L CA -0.774 54.218 54.840 0.252 0.000 0.837 122 L CB 1.139 43.320 42.059 0.203 0.000 1.425 122 L HN -0.165 nan 8.230 nan 0.000 0.414 123 G N -0.607 108.310 108.800 0.194 0.000 3.329 123 G HA2 0.509 4.469 3.960 0.000 0.000 0.180 123 G HA3 0.509 4.469 3.960 0.000 0.000 0.180 123 G C -0.146 174.857 174.900 0.171 0.000 1.640 123 G CA 0.104 45.354 45.100 0.251 0.000 1.018 123 G HN 0.713 nan 8.290 nan 0.000 0.581 124 G N -1.766 107.114 108.800 0.134 0.000 2.410 124 G HA2 0.444 4.404 3.960 0.000 0.000 0.330 124 G HA3 0.444 4.404 3.960 0.000 0.000 0.330 124 G C 0.150 174.963 174.900 -0.145 0.000 1.142 124 G CA 0.160 45.281 45.100 0.035 0.000 0.902 124 G HN 0.797 nan 8.290 nan 0.000 0.491 125 Q N 0.255 119.917 119.800 -0.230 0.000 2.434 125 Q HA -0.199 4.141 4.340 0.000 0.000 0.299 125 Q C 0.615 176.153 176.000 -0.770 0.000 1.286 125 Q CA 0.758 56.276 55.803 -0.475 0.000 0.872 125 Q CB -1.246 27.163 28.738 -0.547 0.000 1.193 125 Q HN 0.828 nan 8.270 nan 0.000 0.466 126 L N -3.069 117.927 121.223 -0.377 0.000 4.696 126 L HA -0.284 4.056 4.340 0.000 0.000 0.425 126 L C -0.093 176.689 176.870 -0.145 0.000 1.115 126 L CA 0.715 55.417 54.840 -0.231 0.000 0.996 126 L CB -1.897 40.042 42.059 -0.199 0.000 2.077 126 L HN 0.254 nan 8.230 nan 0.000 0.792 127 F N -0.474 119.492 119.950 0.026 0.000 2.368 127 F HA 0.358 4.885 4.527 0.000 0.000 0.315 127 F C 1.830 177.599 175.800 -0.051 0.000 1.145 127 F CA 0.096 58.093 58.000 -0.005 0.000 1.095 127 F CB 0.677 39.678 39.000 0.002 0.000 1.286 127 F HN -0.229 nan 8.300 nan 0.000 0.530 128 S N 0.141 115.890 115.700 0.082 0.000 2.355 128 S HA 0.182 4.652 4.470 0.000 0.000 0.216 128 S C 0.805 175.332 174.600 -0.121 0.000 1.037 128 S CA 0.322 58.374 58.200 -0.247 0.000 0.955 128 S CB -0.488 62.430 63.200 -0.470 0.000 0.877 128 S HN 0.708 nan 8.310 nan 0.000 0.488 129 A N 2.531 125.343 122.820 -0.013 0.000 2.608 129 A HA 0.066 4.386 4.320 0.000 0.000 0.239 129 A C 0.056 177.703 177.584 0.105 0.000 1.018 129 A CA 0.634 52.702 52.037 0.052 0.000 0.766 129 A CB -0.555 18.485 19.000 0.066 0.000 0.928 129 A HN 0.566 nan 8.150 nan 0.000 0.512 130 M N 4.813 124.472 119.600 0.099 0.000 2.066 130 M HA 0.480 4.960 4.480 0.000 0.000 0.340 130 M C -1.366 175.017 176.300 0.138 0.000 1.053 130 M CA -0.443 54.928 55.300 0.118 0.000 0.983 130 M CB 0.784 33.337 32.600 -0.077 0.000 1.520 130 M HN 0.362 nan 8.290 nan 0.000 0.428 131 V N 6.985 127.018 119.914 0.198 0.000 2.406 131 V HA 0.424 4.544 4.120 0.000 0.000 0.272 131 V C -0.018 176.151 176.094 0.125 0.000 1.043 131 V CA -0.146 62.244 62.300 0.149 0.000 0.915 131 V CB 1.324 33.191 31.823 0.074 0.000 0.988 131 V HN 0.925 nan 8.190 nan 0.000 0.466 132 M N 5.288 124.937 119.600 0.082 0.000 2.197 132 M HA 0.520 5.000 4.480 0.000 0.000 0.301 132 M C -0.213 176.109 176.300 0.037 0.000 0.987 132 M CA -0.530 54.781 55.300 0.019 0.000 0.921 132 M CB 2.344 34.899 32.600 -0.075 0.000 1.569 132 M HN 0.578 nan 8.290 nan 0.000 0.431 133 R N 1.739 122.255 120.500 0.027 0.000 2.615 133 R HA 0.363 4.703 4.340 0.000 0.000 0.270 133 R C -0.267 176.037 176.300 0.007 0.000 1.081 133 R CA -0.435 55.696 56.100 0.052 0.000 1.154 133 R CB 0.861 31.172 30.300 0.019 0.000 1.063 133 R HN 0.507 nan 8.270 nan 0.000 0.519 134 K N 2.183 122.592 120.400 0.015 0.000 2.202 134 K HA 0.116 4.436 4.320 0.000 0.000 0.264 134 K C -1.554 175.042 176.600 -0.007 0.000 1.010 134 K CA -1.291 54.987 56.287 -0.014 0.000 0.940 134 K CB 0.533 33.028 32.500 -0.009 0.000 0.983 134 K HN 0.453 nan 8.250 nan 0.000 0.475 135 P HA 0.094 nan 4.420 nan 0.000 0.253 135 P C 0.310 177.604 177.300 -0.011 0.000 1.459 135 P CA 0.123 63.217 63.100 -0.010 0.000 0.908 135 P CB 0.217 31.919 31.700 0.003 0.000 1.470 136 A N 1.974 124.779 122.820 -0.025 0.000 2.076 136 A HA -0.204 4.116 4.320 0.000 0.000 0.220 136 A C 1.937 179.511 177.584 -0.016 0.000 1.160 136 A CA 1.783 53.812 52.037 -0.014 0.000 0.653 136 A CB -0.937 18.032 19.000 -0.051 0.000 0.801 136 A HN 0.353 nan 8.150 nan 0.000 0.455 137 D N 0.118 120.444 120.400 -0.124 0.000 2.265 137 D HA -0.118 4.522 4.640 0.000 0.000 0.208 137 D C 1.605 177.860 176.300 -0.075 0.000 0.977 137 D CA 1.374 55.208 54.000 -0.277 0.000 0.871 137 D CB -0.783 39.760 40.800 -0.430 0.000 0.925 137 D HN 0.281 nan 8.370 nan 0.000 0.485 138 V N 0.088 120.011 119.914 0.015 0.000 2.515 138 V HA -0.180 3.940 4.120 0.000 0.000 0.250 138 V C 2.145 178.295 176.094 0.094 0.000 1.058 138 V CA 1.229 63.567 62.300 0.062 0.000 1.064 138 V CB -0.794 31.071 31.823 0.069 0.000 0.675 138 V HN 0.090 nan 8.190 nan 0.000 0.461 139 F N 0.110 120.054 119.950 -0.011 0.000 2.234 139 F HA -0.005 4.522 4.527 0.000 0.000 0.296 139 F C 1.986 177.799 175.800 0.021 0.000 1.089 139 F CA 1.286 59.292 58.000 0.010 0.000 1.343 139 F CB -0.091 38.916 39.000 0.011 0.000 1.040 139 F HN 0.008 nan 8.300 nan 0.000 0.498 140 L N -0.072 121.187 121.223 0.059 0.000 2.131 140 L HA -0.228 4.112 4.340 0.000 0.000 0.210 140 L C 1.984 178.876 176.870 0.036 0.000 1.092 140 L CA 1.316 56.192 54.840 0.061 0.000 0.759 140 L CB -0.792 41.307 42.059 0.067 0.000 0.903 140 L HN 0.111 nan 8.230 nan 0.000 0.435 141 D N -0.321 120.115 120.400 0.058 0.000 2.144 141 D HA -0.187 4.453 4.640 0.000 0.000 0.200 141 D C 2.019 178.273 176.300 -0.076 0.000 0.978 141 D CA 1.020 55.050 54.000 0.050 0.000 0.833 141 D CB 0.060 40.907 40.800 0.080 0.000 0.961 141 D HN 0.268 nan 8.370 nan 0.000 0.470 142 E N 1.158 121.249 120.200 -0.182 0.000 2.038 142 E HA -0.154 4.196 4.350 0.000 0.000 0.195 142 E C 1.941 178.318 176.600 -0.372 0.000 1.000 142 E CA 1.384 57.632 56.400 -0.252 0.000 0.803 142 E CB -0.235 29.255 29.700 -0.351 0.000 0.750 142 E HN 0.207 nan 8.360 nan 0.000 0.448 143 V N -2.226 117.304 119.914 -0.639 0.000 3.573 143 V HA 0.335 4.455 4.120 0.000 0.000 0.270 143 V C 1.358 177.273 176.094 -0.298 0.000 1.221 143 V CA 0.641 62.550 62.300 -0.652 0.000 1.163 143 V CB -0.832 30.494 31.823 -0.828 0.000 0.847 143 V HN 0.403 nan 8.190 nan 0.000 0.468 144 G N 0.090 108.785 108.800 -0.175 0.000 2.221 144 G HA2 -0.193 3.767 3.960 0.000 0.000 0.265 144 G HA3 -0.193 3.767 3.960 0.000 0.000 0.265 144 G C -0.072 174.806 174.900 -0.036 0.000 1.041 144 G CA 0.204 45.256 45.100 -0.081 0.000 0.807 144 G HN 0.897 nan 8.290 nan 0.000 0.502 145 V N 2.581 122.505 119.914 0.017 0.000 2.347 145 V HA 0.457 4.577 4.120 0.000 0.000 0.280 145 V C -0.922 175.266 176.094 0.157 0.000 1.021 145 V CA -1.431 60.926 62.300 0.096 0.000 0.847 145 V CB 1.660 33.600 31.823 0.195 0.000 0.990 145 V HN 0.312 nan 8.190 nan 0.000 0.444 146 P HA 0.275 nan 4.420 nan 0.000 0.271 146 P C -1.440 175.894 177.300 0.057 0.000 1.233 146 P CA 0.188 63.253 63.100 -0.057 0.000 0.789 146 P CB 0.724 32.382 31.700 -0.069 0.000 0.951 147 Y N -3.462 116.847 120.300 0.015 0.000 2.677 147 Y HA 0.500 5.050 4.550 0.000 0.000 0.334 147 Y C -1.114 174.786 175.900 -0.000 0.000 1.196 147 Y CA -1.297 56.812 58.100 0.015 0.000 1.059 147 Y CB 0.570 39.039 38.460 0.016 0.000 1.315 147 Y HN 0.258 nan 8.280 nan 0.000 0.455 148 E N 1.576 121.898 120.200 0.205 0.000 2.156 148 E HA 0.175 4.525 4.350 0.000 0.000 0.279 148 E C -1.423 175.272 176.600 0.158 0.000 0.965 148 E CA -0.900 55.561 56.400 0.102 0.000 0.789 148 E CB 1.402 31.136 29.700 0.055 0.000 1.098 148 E HN 0.476 nan 8.360 nan 0.000 0.397 149 D N 2.850 123.319 120.400 0.114 0.000 2.317 149 D HA 0.022 4.662 4.640 0.000 0.000 0.252 149 D C 0.006 176.236 176.300 -0.116 0.000 1.174 149 D CA 0.035 54.069 54.000 0.057 0.000 0.866 149 D CB 0.901 41.757 40.800 0.093 0.000 1.127 149 D HN 0.333 nan 8.370 nan 0.000 0.467 150 E N 2.238 122.242 120.200 -0.328 0.000 2.501 150 E HA 0.223 4.573 4.350 0.000 0.000 0.200 150 E C 1.162 177.504 176.600 -0.430 0.000 1.016 150 E CA 0.062 56.154 56.400 -0.512 0.000 0.921 150 E CB 0.854 29.854 29.700 -1.166 0.000 1.034 150 E HN 0.810 nan 8.360 nan 0.000 0.468 151 G N 2.049 110.699 108.800 -0.251 0.000 4.492 151 G HA2 -0.286 3.674 3.960 0.000 0.000 0.265 151 G HA3 -0.286 3.674 3.960 0.000 0.000 0.265 151 G C 0.715 175.565 174.900 -0.083 0.000 1.702 151 G CA 0.122 45.146 45.100 -0.126 0.000 1.266 151 G HN 0.244 nan 8.290 nan 0.000 0.643 152 D N 0.968 121.353 120.400 -0.025 0.000 2.349 152 D HA 0.363 5.003 4.640 0.000 0.000 0.215 152 D C 0.517 176.925 176.300 0.180 0.000 1.016 152 D CA 1.473 55.534 54.000 0.100 0.000 0.870 152 D CB 0.131 41.040 40.800 0.182 0.000 0.917 152 D HN 0.700 nan 8.370 nan 0.000 0.524 153 Y N -2.190 118.102 120.300 -0.014 0.000 2.624 153 Y HA 0.505 5.055 4.550 0.000 0.000 0.334 153 Y C -0.912 174.975 175.900 -0.022 0.000 1.155 153 Y CA -1.861 56.221 58.100 -0.030 0.000 1.046 153 Y CB 0.589 39.036 38.460 -0.021 0.000 1.316 153 Y HN -0.239 nan 8.280 nan 0.000 0.457 154 V N -0.244 119.667 119.914 -0.005 0.000 2.919 154 V HA 0.953 5.073 4.120 0.000 0.000 0.316 154 V C -1.163 174.991 176.094 0.101 0.000 1.077 154 V CA -1.216 61.058 62.300 -0.045 0.000 0.977 154 V CB 1.520 33.175 31.823 -0.280 0.000 1.039 154 V HN 0.810 nan 8.190 nan 0.000 0.441 155 V N 3.000 123.001 119.914 0.144 0.000 2.483 155 V HA 0.473 4.593 4.120 0.000 0.000 0.297 155 V C -0.095 176.099 176.094 0.166 0.000 1.027 155 V CA -0.534 61.864 62.300 0.163 0.000 0.855 155 V CB 1.584 33.507 31.823 0.166 0.000 0.995 155 V HN 0.812 nan 8.190 nan 0.000 0.424 156 V N 4.797 124.793 119.914 0.136 0.000 2.465 156 V HA 0.255 4.375 4.120 0.000 0.000 0.279 156 V C 1.560 177.732 176.094 0.129 0.000 1.045 156 V CA -0.344 62.044 62.300 0.146 0.000 0.938 156 V CB 1.304 33.198 31.823 0.119 0.000 0.986 156 V HN 0.891 nan 8.190 nan 0.000 0.467 157 K N 1.720 122.199 120.400 0.132 0.000 2.049 157 K HA -0.213 4.107 4.320 0.000 0.000 0.219 157 K C 0.626 177.323 176.600 0.163 0.000 1.056 157 K CA 1.818 58.183 56.287 0.130 0.000 0.946 157 K CB -0.046 32.532 32.500 0.130 0.000 0.723 157 K HN 0.733 nan 8.250 nan 0.000 0.453 158 H N -2.591 116.534 119.070 0.091 0.000 2.856 158 H HA 0.268 4.824 4.556 0.000 0.000 0.355 158 H C 0.094 175.476 175.328 0.091 0.000 1.079 158 H CA 0.199 56.309 56.048 0.103 0.000 1.240 158 H CB 2.105 31.934 29.762 0.113 0.000 1.701 158 H HN 0.138 nan 8.280 nan 0.000 0.527 159 A N 4.226 127.218 122.820 0.288 0.000 1.927 159 A HA -0.243 4.077 4.320 0.000 0.000 0.220 159 A C 2.343 180.051 177.584 0.207 0.000 1.185 159 A CA 2.414 54.526 52.037 0.126 0.000 0.639 159 A CB -0.921 18.101 19.000 0.037 0.000 0.820 159 A HN 0.790 nan 8.150 nan 0.000 0.451 160 A N -0.756 122.342 122.820 0.463 0.000 1.948 160 A HA -0.118 4.202 4.320 0.000 0.000 0.220 160 A C 2.110 179.777 177.584 0.138 0.000 1.177 160 A CA 1.908 54.124 52.037 0.300 0.000 0.636 160 A CB -0.608 18.441 19.000 0.082 0.000 0.815 160 A HN 0.748 nan 8.150 nan 0.000 0.449 161 L N -1.408 119.897 121.223 0.137 0.000 2.042 161 L HA -0.124 4.217 4.340 0.000 0.000 0.210 161 L C 2.174 179.085 176.870 0.069 0.000 1.076 161 L CA 2.357 57.256 54.840 0.097 0.000 0.749 161 L CB -0.969 41.166 42.059 0.126 0.000 0.893 161 L HN 0.465 nan 8.230 nan 0.000 0.432 162 F N 0.080 119.999 119.950 -0.053 0.000 2.051 162 F HA -0.235 4.292 4.527 0.000 0.000 0.296 162 F C 2.340 178.049 175.800 -0.152 0.000 1.122 162 F CA 2.399 60.339 58.000 -0.101 0.000 1.201 162 F CB -1.017 37.892 39.000 -0.153 0.000 0.978 162 F HN 0.101 nan 8.300 nan 0.000 0.472 163 T N 0.229 114.532 114.554 -0.419 0.000 2.652 163 T HA -0.228 4.122 4.350 0.000 0.000 0.267 163 T C 2.250 176.680 174.700 -0.450 0.000 1.039 163 T CA 2.222 63.936 62.100 -0.642 0.000 1.153 163 T CB -0.880 67.422 68.868 -0.944 0.000 0.863 163 T HN 0.502 nan 8.240 nan 0.000 0.428 164 S N 1.063 116.637 115.700 -0.210 0.000 2.399 164 S HA -0.132 4.338 4.470 0.000 0.000 0.231 164 S C 2.159 176.710 174.600 -0.082 0.000 1.022 164 S CA 1.502 59.699 58.200 -0.004 0.000 0.983 164 S CB -1.052 62.238 63.200 0.149 0.000 0.803 164 S HN 0.442 nan 8.310 nan 0.000 0.480 165 T N 2.250 116.715 114.554 -0.149 0.000 2.701 165 T HA 0.018 4.368 4.350 0.000 0.000 0.263 165 T C 1.937 176.510 174.700 -0.211 0.000 1.040 165 T CA 1.425 63.434 62.100 -0.151 0.000 1.147 165 T CB -0.534 68.249 68.868 -0.142 0.000 0.865 165 T HN 0.279 nan 8.240 nan 0.000 0.426 166 V N 1.520 121.208 119.914 -0.378 0.000 2.343 166 V HA -0.096 4.024 4.120 0.000 0.000 0.247 166 V C 2.444 178.434 176.094 -0.175 0.000 1.051 166 V CA 1.150 63.231 62.300 -0.365 0.000 1.036 166 V CB -0.651 30.801 31.823 -0.619 0.000 0.654 166 V HN 0.292 nan 8.190 nan 0.000 0.451 167 L N 0.282 121.394 121.223 -0.185 0.000 2.042 167 L HA -0.177 4.163 4.340 0.000 0.000 0.210 167 L C 2.714 179.566 176.870 -0.030 0.000 1.076 167 L CA 2.413 57.204 54.840 -0.081 0.000 0.749 167 L CB -0.957 41.068 42.059 -0.058 0.000 0.893 167 L HN 0.401 nan 8.230 nan 0.000 0.432 168 S N -1.010 114.668 115.700 -0.036 0.000 2.356 168 S HA -0.219 4.251 4.470 0.000 0.000 0.223 168 S C 2.031 176.634 174.600 0.004 0.000 1.032 168 S CA 1.519 59.712 58.200 -0.011 0.000 1.005 168 S CB -0.164 63.026 63.200 -0.017 0.000 0.867 168 S HN 0.526 nan 8.310 nan 0.000 0.449 169 K N 0.192 120.599 120.400 0.011 0.000 2.217 169 K HA 0.056 4.376 4.320 0.000 0.000 0.202 169 K C 1.981 178.646 176.600 0.110 0.000 1.051 169 K CA 0.960 57.292 56.287 0.075 0.000 0.952 169 K CB -0.122 32.451 32.500 0.122 0.000 0.736 169 K HN 0.249 nan 8.250 nan 0.000 0.453 170 V N 1.679 121.654 119.914 0.101 0.000 2.302 170 V HA -0.185 3.935 4.120 0.000 0.000 0.243 170 V C 2.109 178.214 176.094 0.017 0.000 1.036 170 V CA 1.402 63.748 62.300 0.077 0.000 1.020 170 V CB -0.319 31.548 31.823 0.075 0.000 0.657 170 V HN 0.248 nan 8.190 nan 0.000 0.453 171 L N -0.321 120.906 121.223 0.007 0.000 2.187 171 L HA -0.262 4.079 4.340 0.000 0.000 0.213 171 L C 2.600 179.464 176.870 -0.010 0.000 1.100 171 L CA 1.496 56.330 54.840 -0.010 0.000 0.765 171 L CB -0.592 41.463 42.059 -0.007 0.000 0.904 171 L HN 0.428 nan 8.230 nan 0.000 0.437 172 Q N -0.457 119.343 119.800 0.000 0.000 2.167 172 Q HA -0.056 4.284 4.340 0.000 0.000 0.202 172 Q C 0.495 176.488 176.000 -0.012 0.000 0.970 172 Q CA 0.416 56.218 55.803 -0.002 0.000 0.855 172 Q CB 0.119 28.861 28.738 0.006 0.000 0.911 172 Q HN 0.303 nan 8.270 nan 0.000 0.438 173 R N 1.723 122.211 120.500 -0.020 0.000 2.538 173 R HA -0.033 4.307 4.340 0.000 0.000 0.282 173 R C -1.610 174.672 176.300 -0.030 0.000 1.009 173 R CA -0.749 55.329 56.100 -0.037 0.000 1.063 173 R CB -0.221 30.044 30.300 -0.059 0.000 0.945 173 R HN 0.183 nan 8.270 nan 0.000 0.414 174 P HA -0.070 nan 4.420 nan 0.000 0.233 174 P C 0.223 177.510 177.300 -0.021 0.000 1.167 174 P CA 0.793 63.880 63.100 -0.022 0.000 0.770 174 P CB 0.306 31.993 31.700 -0.020 0.000 0.837 175 N N -0.222 118.461 118.700 -0.029 0.000 2.270 175 N HA 0.056 4.796 4.740 0.000 0.000 0.198 175 N C -0.125 175.385 175.510 -0.000 0.000 1.117 175 N CA -0.158 52.876 53.050 -0.026 0.000 0.845 175 N CB -0.119 38.339 38.487 -0.048 0.000 0.980 175 N HN -0.027 nan 8.380 nan 0.000 0.486 176 V N 0.469 120.379 119.914 -0.007 0.000 2.628 176 V HA 0.422 4.542 4.120 0.000 0.000 0.306 176 V C -0.382 175.674 176.094 -0.064 0.000 1.045 176 V CA -0.853 61.438 62.300 -0.015 0.000 0.905 176 V CB 1.927 33.729 31.823 -0.035 0.000 0.997 176 V HN 0.097 nan 8.190 nan 0.000 0.436 177 K N 3.667 123.970 120.400 -0.162 0.000 2.378 177 K HA 0.689 5.009 4.320 0.000 0.000 0.252 177 K C -1.586 174.723 176.600 -0.485 0.000 0.931 177 K CA -0.563 55.464 56.287 -0.434 0.000 0.794 177 K CB 1.719 33.672 32.500 -0.911 0.000 1.181 177 K HN 0.517 nan 8.250 nan 0.000 0.425 178 L N 5.131 126.095 121.223 -0.432 0.000 2.276 178 L HA 0.551 4.891 4.340 0.000 0.000 0.286 178 L C -1.608 175.089 176.870 -0.289 0.000 1.024 178 L CA -0.079 54.602 54.840 -0.264 0.000 0.826 178 L CB 0.271 42.269 42.059 -0.102 0.000 1.211 178 L HN 0.590 nan 8.230 nan 0.000 0.422 179 F N 5.313 125.238 119.950 -0.042 0.000 2.467 179 F HA 0.361 4.888 4.527 0.000 0.000 0.349 179 F C 0.596 176.434 175.800 0.064 0.000 1.182 179 F CA -0.887 57.121 58.000 0.014 0.000 1.279 179 F CB -0.416 38.543 39.000 -0.069 0.000 1.626 179 F HN 0.607 nan 8.300 nan 0.000 0.596 180 N N 0.874 119.717 118.700 0.240 0.000 2.424 180 N HA 0.364 5.104 4.740 0.000 0.000 0.257 180 N C 0.892 176.540 175.510 0.230 0.000 1.250 180 N CA 0.432 53.593 53.050 0.185 0.000 0.946 180 N CB 1.127 39.692 38.487 0.129 0.000 1.175 180 N HN 0.511 nan 8.380 nan 0.000 0.477 181 A N -1.394 121.533 122.820 0.178 0.000 3.153 181 A HA -0.175 4.145 4.320 0.000 0.000 0.265 181 A C 0.038 177.786 177.584 0.274 0.000 1.212 181 A CA 1.409 53.563 52.037 0.196 0.000 1.018 181 A CB -2.510 16.598 19.000 0.179 0.000 1.130 181 A HN 0.818 nan 8.150 nan 0.000 0.873 182 T N 1.303 115.982 114.554 0.208 0.000 2.779 182 T HA 0.598 4.948 4.350 0.000 0.000 0.280 182 T C -0.015 174.690 174.700 0.009 0.000 0.987 182 T CA 0.367 62.527 62.100 0.100 0.000 0.966 182 T CB 1.624 70.502 68.868 0.016 0.000 0.933 182 T HN 0.389 nan 8.240 nan 0.000 0.442 183 T N 2.259 116.787 114.554 -0.044 0.000 2.895 183 T HA 0.492 4.842 4.350 0.000 0.000 0.283 183 T C -0.064 174.522 174.700 -0.189 0.000 1.014 183 T CA -0.567 61.476 62.100 -0.095 0.000 1.037 183 T CB 1.323 70.156 68.868 -0.058 0.000 1.006 183 T HN 0.324 nan 8.240 nan 0.000 0.468 184 V N 3.491 123.218 119.914 -0.312 0.000 2.348 184 V HA 0.209 4.329 4.120 0.000 0.000 0.270 184 V C 0.915 176.584 176.094 -0.708 0.000 1.037 184 V CA -0.155 61.857 62.300 -0.480 0.000 0.872 184 V CB 0.756 32.230 31.823 -0.583 0.000 1.002 184 V HN 0.937 nan 8.190 nan 0.000 0.464 185 E N 2.347 122.341 120.200 -0.343 0.000 2.340 185 E HA 0.133 4.483 4.350 0.000 0.000 0.194 185 E C 0.026 176.751 176.600 0.208 0.000 0.996 185 E CA 0.230 56.579 56.400 -0.086 0.000 0.869 185 E CB 0.586 30.310 29.700 0.039 0.000 0.835 185 E HN 0.710 nan 8.360 nan 0.000 0.493 186 D N -0.976 119.528 120.400 0.173 0.000 2.713 186 D HA 0.345 4.985 4.640 0.000 0.000 0.306 186 D C -1.625 174.853 176.300 0.296 0.000 1.299 186 D CA -0.567 53.686 54.000 0.423 0.000 0.823 186 D CB 1.296 42.203 40.800 0.177 0.000 1.353 186 D HN -0.150 nan 8.370 nan 0.000 0.447 187 L N 1.001 122.367 121.223 0.238 0.000 2.330 187 L HA 0.583 4.923 4.340 0.000 0.000 0.271 187 L C 0.014 176.929 176.870 0.076 0.000 1.013 187 L CA -1.000 53.932 54.840 0.154 0.000 0.816 187 L CB 1.779 43.927 42.059 0.149 0.000 1.287 187 L HN 0.318 nan 8.230 nan 0.000 0.435 188 I N 1.428 122.028 120.570 0.051 0.000 2.365 188 I HA 0.291 4.461 4.170 0.000 0.000 0.291 188 I C 0.342 176.475 176.117 0.028 0.000 1.004 188 I CA -0.028 61.289 61.300 0.028 0.000 1.311 188 I CB 1.668 39.677 38.000 0.015 0.000 1.401 188 I HN 0.702 nan 8.210 nan 0.000 0.491 189 T N 4.092 118.658 114.554 0.021 0.000 2.910 189 T HA 0.728 5.078 4.350 0.000 0.000 0.287 189 T C -0.333 174.375 174.700 0.013 0.000 1.050 189 T CA -1.079 61.032 62.100 0.019 0.000 1.011 189 T CB 2.407 71.285 68.868 0.018 0.000 1.195 189 T HN 0.411 nan 8.240 nan 0.000 0.540 190 R N 0.111 120.620 120.500 0.015 0.000 2.680 190 R HA 0.426 4.766 4.340 0.000 0.000 0.269 190 R C -1.100 175.217 176.300 0.027 0.000 1.026 190 R CA -0.871 55.238 56.100 0.015 0.000 0.889 190 R CB 2.043 32.347 30.300 0.007 0.000 1.241 190 R HN 0.719 nan 8.270 nan 0.000 0.463 191 K N 0.997 121.417 120.400 0.034 0.000 2.295 191 K HA 0.172 4.492 4.320 0.000 0.000 0.270 191 K C 0.294 176.965 176.600 0.118 0.000 1.011 191 K CA -0.070 56.252 56.287 0.058 0.000 0.953 191 K CB 0.374 32.903 32.500 0.047 0.000 0.956 191 K HN 0.618 nan 8.250 nan 0.000 0.477 210 K N 0.719 121.096 120.400 -0.037 0.000 2.414 210 K HA 0.425 4.745 4.320 0.000 0.000 0.272 210 K C 0.190 176.810 176.600 0.034 0.000 0.993 210 K CA 0.515 56.802 56.287 -0.001 0.000 0.964 210 K CB 0.502 33.006 32.500 0.007 0.000 0.925 210 K HN 1.233 nan 8.250 nan 0.000 0.487 211 V N 0.353 120.291 119.914 0.040 0.000 3.141 211 V HA 0.659 4.779 4.120 0.000 0.000 0.312 211 V C -1.071 175.048 176.094 0.043 0.000 1.157 211 V CA -1.184 61.142 62.300 0.042 0.000 1.041 211 V CB 1.848 33.685 31.823 0.023 0.000 1.071 211 V HN 0.879 nan 8.190 nan 0.000 0.441 212 R N 1.663 122.182 120.500 0.033 0.000 2.534 212 R HA 0.635 4.975 4.340 0.000 0.000 0.301 212 R C -1.281 175.030 176.300 0.019 0.000 0.961 212 R CA -0.844 55.268 56.100 0.020 0.000 0.871 212 R CB 1.626 31.929 30.300 0.005 0.000 1.170 212 R HN 0.774 nan 8.270 nan 0.000 0.446 213 I N 4.046 124.629 120.570 0.022 0.000 2.396 213 I HA 0.182 4.352 4.170 0.000 0.000 0.289 213 I C 0.630 176.763 176.117 0.026 0.000 1.056 213 I CA 0.116 61.434 61.300 0.030 0.000 1.365 213 I CB 0.950 38.976 38.000 0.043 0.000 1.407 213 I HN 0.817 nan 8.210 nan 0.000 0.509 214 A N 4.911 127.745 122.820 0.024 0.000 2.676 214 A HA 0.702 5.022 4.320 0.000 0.000 0.297 214 A C 0.613 178.210 177.584 0.022 0.000 1.132 214 A CA 0.191 52.238 52.037 0.017 0.000 0.972 214 A CB -0.047 18.956 19.000 0.005 0.000 1.197 214 A HN 1.009 nan 8.150 nan 0.000 0.524 215 G N -1.216 107.604 108.800 0.032 0.000 2.361 215 G HA2 0.470 4.430 3.960 0.000 0.000 0.331 215 G HA3 0.470 4.430 3.960 0.000 0.000 0.331 215 G C -0.871 174.046 174.900 0.028 0.000 1.324 215 G CA -0.016 45.100 45.100 0.027 0.000 0.984 215 G HN 1.532 nan 8.290 nan 0.000 0.586 216 V N -2.393 117.523 119.914 0.003 0.000 2.864 216 V HA 0.898 5.018 4.120 0.000 0.000 0.314 216 V C 0.130 176.193 176.094 -0.051 0.000 1.073 216 V CA -1.146 61.145 62.300 -0.015 0.000 0.956 216 V CB 1.714 33.507 31.823 -0.049 0.000 1.023 216 V HN 1.203 nan 8.190 nan 0.000 0.435 217 V N 3.649 123.533 119.914 -0.051 0.000 2.383 217 V HA 0.644 4.764 4.120 0.000 0.000 0.275 217 V C 0.710 176.728 176.094 -0.127 0.000 1.036 217 V CA 0.462 62.721 62.300 -0.068 0.000 0.889 217 V CB 1.037 32.848 31.823 -0.019 0.000 0.985 217 V HN 1.255 nan 8.190 nan 0.000 0.459 218 T N 1.674 116.130 114.554 -0.163 0.000 2.910 218 T HA 0.759 5.109 4.350 0.000 0.000 0.287 218 T C -0.599 173.964 174.700 -0.229 0.000 1.050 218 T CA -0.842 61.126 62.100 -0.219 0.000 1.011 218 T CB 2.512 71.199 68.868 -0.302 0.000 1.195 218 T HN 0.532 nan 8.240 nan 0.000 0.540 219 N N -1.486 117.053 118.700 -0.268 0.000 3.545 219 N HA 0.168 4.908 4.740 0.000 0.000 0.227 219 N C -2.019 173.344 175.510 -0.244 0.000 1.380 219 N CA -0.803 52.072 53.050 -0.291 0.000 0.892 219 N CB 0.882 39.320 38.487 -0.081 0.000 1.441 219 N HN 0.843 nan 8.380 nan 0.000 0.497 220 W N 1.244 122.530 121.300 -0.023 0.000 2.210 220 W HA 0.119 4.779 4.660 0.000 0.000 0.330 220 W C 1.804 178.305 176.519 -0.029 0.000 1.334 220 W CA -0.266 57.066 57.345 -0.020 0.000 1.227 220 W CB 0.263 29.715 29.460 -0.015 0.000 1.178 220 W HN 0.448 nan 8.180 nan 0.000 0.560 221 T N 2.595 117.283 114.554 0.223 0.000 2.665 221 T HA -0.276 4.074 4.350 0.000 0.000 0.268 221 T C 1.866 176.615 174.700 0.082 0.000 1.035 221 T CA 1.380 63.544 62.100 0.106 0.000 1.151 221 T CB -0.324 68.598 68.868 0.090 0.000 0.862 221 T HN 0.388 nan 8.240 nan 0.000 0.438 222 L N 0.607 121.903 121.223 0.122 0.000 2.127 222 L HA -0.104 4.236 4.340 0.000 0.000 0.211 222 L C 2.512 179.449 176.870 0.111 0.000 1.089 222 L CA 0.816 55.725 54.840 0.115 0.000 0.757 222 L CB -0.455 41.661 42.059 0.094 0.000 0.899 222 L HN 0.183 nan 8.230 nan 0.000 0.434 223 V N -1.804 118.164 119.914 0.089 0.000 2.488 223 V HA -0.175 3.945 4.120 0.000 0.000 0.246 223 V C 2.422 178.301 176.094 -0.358 0.000 1.046 223 V CA 1.574 63.853 62.300 -0.035 0.000 1.053 223 V CB 0.056 31.922 31.823 0.071 0.000 0.679 223 V HN 0.348 nan 8.190 nan 0.000 0.458 224 S N 0.295 115.870 115.700 -0.209 0.000 2.399 224 S HA -0.136 4.334 4.470 0.000 0.000 0.231 224 S C 1.751 176.226 174.600 -0.208 0.000 1.022 224 S CA 1.650 59.730 58.200 -0.200 0.000 0.983 224 S CB -0.307 62.889 63.200 -0.006 0.000 0.803 224 S HN 0.553 nan 8.310 nan 0.000 0.480 225 M N 0.279 119.750 119.600 -0.214 0.000 2.561 225 M HA 0.108 4.588 4.480 0.000 0.000 0.238 225 M C 0.072 176.039 176.300 -0.554 0.000 1.131 225 M CA 0.726 55.836 55.300 -0.316 0.000 1.046 225 M CB 0.101 32.491 32.600 -0.351 0.000 1.532 225 M HN 0.172 nan 8.290 nan 0.000 0.497 226 H N -1.063 117.925 119.070 -0.137 0.000 2.676 226 H HA 0.221 4.777 4.556 0.000 0.000 0.238 226 H C 0.039 175.331 175.328 -0.060 0.000 1.276 226 H CA -0.209 55.795 56.048 -0.073 0.000 0.983 226 H CB 0.068 29.797 29.762 -0.054 0.000 2.000 226 H HN 0.218 nan 8.280 nan 0.000 0.584 227 H N 1.277 120.400 119.070 0.089 0.000 2.832 227 H HA 0.020 4.576 4.556 0.000 0.000 0.297 227 H C 0.168 175.535 175.328 0.065 0.000 1.103 227 H CA 0.413 56.504 56.048 0.071 0.000 1.201 227 H CB 0.170 29.959 29.762 0.046 0.000 1.291 227 H HN 0.609 nan 8.280 nan 0.000 0.614 228 D N -1.359 119.145 120.400 0.173 0.000 1.924 228 D HA -0.077 4.563 4.640 0.000 0.000 0.371 228 D C 0.579 176.942 176.300 0.104 0.000 1.086 228 D CA -0.077 53.996 54.000 0.122 0.000 0.982 228 D CB -0.471 40.392 40.800 0.104 0.000 1.872 228 D HN 0.157 nan 8.370 nan 0.000 0.543 229 D N 1.236 121.712 120.400 0.128 0.000 2.389 229 D HA 0.011 4.651 4.640 0.000 0.000 0.250 229 D C 0.502 176.826 176.300 0.041 0.000 1.136 229 D CA 1.220 55.270 54.000 0.083 0.000 0.945 229 D CB 0.197 41.051 40.800 0.091 0.000 0.890 229 D HN 0.087 nan 8.370 nan 0.000 0.525 230 Q N -1.532 118.306 119.800 0.064 0.000 2.869 230 Q HA 0.283 4.623 4.340 0.000 0.000 0.322 230 Q C -0.515 175.525 176.000 0.068 0.000 0.832 230 Q CA -0.563 55.271 55.803 0.052 0.000 0.791 230 Q CB 0.764 29.532 28.738 0.051 0.000 1.412 230 Q HN -0.028 nan 8.270 nan 0.000 0.483 234 D N 4.627 125.074 120.400 0.077 0.000 2.419 234 D HA 0.288 4.928 4.640 0.000 0.000 0.236 234 D C -1.870 174.449 176.300 0.031 0.000 1.165 234 D CA -0.141 53.882 54.000 0.039 0.000 0.882 234 D CB 0.673 41.484 40.800 0.018 0.000 1.201 234 D HN 0.254 nan 8.370 nan 0.000 0.443 235 P HA 0.230 nan 4.420 nan 0.000 0.297 235 P C -0.253 176.999 177.300 -0.080 0.000 1.307 235 P CA -0.573 62.501 63.100 -0.043 0.000 0.773 235 P CB 1.266 32.943 31.700 -0.039 0.000 1.265 236 N N -1.688 116.930 118.700 -0.137 0.000 2.906 236 N HA 0.536 5.276 4.740 0.000 0.000 0.327 236 N C -0.999 174.430 175.510 -0.136 0.000 1.344 236 N CA -0.244 52.718 53.050 -0.146 0.000 0.823 236 N CB 1.366 39.718 38.487 -0.226 0.000 1.351 236 N HN 0.564 nan 8.380 nan 0.000 0.604 237 T N -1.950 112.525 114.554 -0.132 0.000 2.864 237 T HA 0.710 5.060 4.350 0.000 0.000 0.299 237 T C -0.648 173.986 174.700 -0.109 0.000 1.166 237 T CA -0.662 61.375 62.100 -0.104 0.000 1.007 237 T CB 0.976 69.807 68.868 -0.061 0.000 1.219 237 T HN 0.316 nan 8.240 nan 0.000 0.506 238 I N 1.935 122.457 120.570 -0.078 0.000 2.531 238 I HA 0.297 4.467 4.170 0.000 0.000 0.283 238 I C -1.049 175.059 176.117 -0.015 0.000 1.083 238 I CA -0.885 60.384 61.300 -0.052 0.000 1.071 238 I CB 1.760 39.724 38.000 -0.058 0.000 1.210 238 I HN 0.618 nan 8.210 nan 0.000 0.450 239 N N 4.744 123.442 118.700 -0.003 0.000 2.514 239 N HA 0.712 5.452 4.740 0.000 0.000 0.277 239 N C -0.527 175.000 175.510 0.028 0.000 1.126 239 N CA -0.113 52.942 53.050 0.008 0.000 0.978 239 N CB 1.490 39.979 38.487 0.003 0.000 1.106 239 N HN 0.706 nan 8.380 nan 0.000 0.461 240 A N 2.360 125.201 122.820 0.035 0.000 2.555 240 A HA 0.454 4.774 4.320 0.000 0.000 0.297 240 A C -2.302 175.313 177.584 0.052 0.000 1.060 240 A CA -1.004 51.070 52.037 0.062 0.000 0.710 240 A CB 1.562 20.609 19.000 0.079 0.000 1.282 240 A HN 0.513 nan 8.150 nan 0.000 0.399 241 P HA 0.070 nan 4.420 nan 0.000 0.236 241 P C 0.255 177.578 177.300 0.037 0.000 1.177 241 P CA 0.928 64.028 63.100 0.001 0.000 0.773 241 P CB 0.384 32.022 31.700 -0.103 0.000 0.878 242 V N 0.067 120.044 119.914 0.106 0.000 2.655 242 V HA 0.477 4.597 4.120 0.000 0.000 0.301 242 V C -1.685 174.471 176.094 0.103 0.000 1.082 242 V CA -1.040 61.328 62.300 0.113 0.000 0.899 242 V CB 1.824 33.755 31.823 0.181 0.000 1.014 242 V HN -0.319 nan 8.190 nan 0.000 0.429 243 I N 7.589 128.207 120.570 0.081 0.000 2.406 243 I HA 0.529 4.699 4.170 0.000 0.000 0.290 243 I C -0.045 176.116 176.117 0.074 0.000 0.999 243 I CA -0.191 61.156 61.300 0.077 0.000 1.124 243 I CB 1.826 39.872 38.000 0.077 0.000 1.289 243 I HN 0.507 nan 8.210 nan 0.000 0.441 244 I N 4.731 125.343 120.570 0.070 0.000 2.312 244 I HA 0.272 4.442 4.170 0.000 0.000 0.290 244 I C 0.147 176.306 176.117 0.069 0.000 1.008 244 I CA -0.266 61.073 61.300 0.066 0.000 1.226 244 I CB 1.292 39.327 38.000 0.059 0.000 1.371 244 I HN 0.462 nan 8.210 nan 0.000 0.468 245 S N 4.439 120.185 115.700 0.076 0.000 2.448 245 S HA 0.437 4.907 4.470 0.000 0.000 0.320 245 S C 0.114 174.759 174.600 0.075 0.000 1.071 245 S CA -0.490 57.764 58.200 0.090 0.000 1.113 245 S CB 0.294 63.566 63.200 0.122 0.000 0.972 245 S HN 0.702 nan 8.310 nan 0.000 0.465 246 T N 0.950 115.545 114.554 0.068 0.000 3.504 246 T HA 0.236 4.586 4.350 0.000 0.000 0.286 246 T C 0.549 175.282 174.700 0.054 0.000 1.530 246 T CA -0.541 61.592 62.100 0.055 0.000 1.652 246 T CB -0.090 68.806 68.868 0.047 0.000 0.895 246 T HN 0.526 nan 8.240 nan 0.000 0.674 247 T N -1.207 113.386 114.554 0.066 0.000 3.223 247 T HA 0.576 4.926 4.350 0.000 0.000 0.259 247 T C 1.250 175.967 174.700 0.028 0.000 1.015 247 T CA 0.053 62.190 62.100 0.060 0.000 0.908 247 T CB -0.499 68.433 68.868 0.106 0.000 1.054 247 T HN 1.425 nan 8.240 nan 0.000 0.567 248 G N 2.419 111.225 108.800 0.009 0.000 2.855 248 G HA2 -0.093 3.867 3.960 0.000 0.000 0.352 248 G HA3 -0.093 3.867 3.960 0.000 0.000 0.352 248 G C -0.372 174.516 174.900 -0.021 0.000 1.415 248 G CA -0.321 44.747 45.100 -0.053 0.000 0.871 248 G HN 1.207 nan 8.290 nan 0.000 0.543 249 H N -0.036 119.049 119.070 0.025 0.000 2.597 249 H HA 0.664 5.220 4.556 0.000 0.000 0.370 249 H C 0.680 176.021 175.328 0.023 0.000 1.281 249 H CA -0.233 55.825 56.048 0.016 0.000 1.422 249 H CB 0.405 30.168 29.762 0.002 0.000 1.524 249 H HN 0.610 nan 8.280 nan 0.000 0.607 250 D N -0.403 120.157 120.400 0.268 0.000 2.515 250 D HA 0.289 4.929 4.640 0.000 0.000 0.230 250 D C 0.604 177.035 176.300 0.218 0.000 1.181 250 D CA 2.290 56.394 54.000 0.175 0.000 0.875 250 D CB 0.292 41.150 40.800 0.097 0.000 1.213 250 D HN 0.981 nan 8.370 nan 0.000 0.478 251 G N 2.043 110.915 108.800 0.121 0.000 2.341 251 G HA2 0.117 4.077 3.960 0.000 0.000 0.293 251 G HA3 0.117 4.077 3.960 0.000 0.000 0.293 251 G C -2.241 172.701 174.900 0.070 0.000 1.298 251 G CA -0.364 44.796 45.100 0.099 0.000 0.868 251 G HN 0.297 nan 8.290 nan 0.000 0.540 252 P HA 0.007 nan 4.420 nan 0.000 0.216 252 P C 2.014 179.351 177.300 0.061 0.000 1.157 252 P CA 3.697 66.826 63.100 0.049 0.000 0.880 252 P CB -0.041 31.680 31.700 0.036 0.000 0.791 253 F N -0.330 119.654 119.950 0.056 0.000 2.274 253 F HA 0.406 4.933 4.527 0.000 0.000 0.288 253 F C 1.730 177.582 175.800 0.087 0.000 1.069 253 F CA 0.150 58.190 58.000 0.065 0.000 1.343 253 F CB -1.362 37.664 39.000 0.043 0.000 1.089 253 F HN -0.005 nan 8.300 nan 0.000 0.517 254 G N -1.605 107.231 108.800 0.060 0.000 2.732 254 G HA2 0.468 4.428 3.960 0.000 0.000 0.244 254 G HA3 0.468 4.428 3.960 0.000 0.000 0.244 254 G C 1.080 176.039 174.900 0.099 0.000 1.226 254 G CA 0.345 45.481 45.100 0.060 0.000 0.860 254 G HN 2.122 nan 8.290 nan 0.000 0.583 255 A N -0.659 122.216 122.820 0.093 0.000 2.640 255 A HA -0.233 4.087 4.320 0.000 0.000 0.300 255 A C 1.045 178.678 177.584 0.081 0.000 1.499 255 A CA 1.456 53.543 52.037 0.084 0.000 0.759 255 A CB -1.915 17.124 19.000 0.065 0.000 1.048 255 A HN 1.570 nan 8.150 nan 0.000 0.450 256 F N 1.025 120.988 119.950 0.020 0.000 2.010 256 F HA -0.183 4.344 4.527 0.000 0.000 0.296 256 F C 2.326 178.136 175.800 0.017 0.000 1.146 256 F CA 2.830 60.842 58.000 0.019 0.000 1.181 256 F CB -0.509 38.502 39.000 0.018 0.000 0.965 256 F HN 0.339 nan 8.300 nan 0.000 0.480 257 S N 0.214 115.871 115.700 -0.072 0.000 2.359 257 S HA -0.210 4.260 4.470 0.000 0.000 0.224 257 S C 2.124 176.615 174.600 -0.180 0.000 1.035 257 S CA 1.531 59.634 58.200 -0.161 0.000 1.018 257 S CB -0.796 62.464 63.200 0.100 0.000 0.876 257 S HN 0.302 nan 8.310 nan 0.000 0.448 258 V N 1.665 121.527 119.914 -0.087 0.000 2.332 258 V HA -0.216 3.904 4.120 0.000 0.000 0.248 258 V C 2.226 178.257 176.094 -0.105 0.000 1.055 258 V CA 1.780 64.040 62.300 -0.067 0.000 1.038 258 V CB -0.547 31.263 31.823 -0.022 0.000 0.651 258 V HN 0.407 nan 8.190 nan 0.000 0.450 259 K N -0.492 119.821 120.400 -0.146 0.000 2.155 259 K HA -0.119 4.201 4.320 0.000 0.000 0.203 259 K C 2.356 178.834 176.600 -0.203 0.000 1.052 259 K CA 0.761 56.962 56.287 -0.144 0.000 0.948 259 K CB -0.145 32.281 32.500 -0.123 0.000 0.728 259 K HN 0.136 nan 8.250 nan 0.000 0.448 260 R N 1.372 121.663 120.500 -0.349 0.000 2.090 260 R HA 0.022 4.362 4.340 0.000 0.000 0.228 260 R C 1.769 177.956 176.300 -0.189 0.000 1.110 260 R CA 1.232 57.119 56.100 -0.355 0.000 0.973 260 R CB -0.665 29.250 30.300 -0.642 0.000 0.869 260 R HN 0.141 nan 8.270 nan 0.000 0.440 261 L N -0.376 120.756 121.223 -0.152 0.000 2.079 261 L HA -0.196 4.144 4.340 0.000 0.000 0.210 261 L C 2.220 179.049 176.870 -0.068 0.000 1.081 261 L CA 1.260 56.050 54.840 -0.084 0.000 0.752 261 L CB -0.478 41.545 42.059 -0.059 0.000 0.896 261 L HN 0.035 nan 8.230 nan 0.000 0.433 262 V N -0.257 119.612 119.914 -0.074 0.000 2.244 262 V HA -0.276 3.844 4.120 0.000 0.000 0.244 262 V C 2.608 178.670 176.094 -0.053 0.000 1.042 262 V CA 2.046 64.313 62.300 -0.056 0.000 1.006 262 V CB -0.731 31.060 31.823 -0.053 0.000 0.641 262 V HN 0.644 nan 8.190 nan 0.000 0.446 263 S N -0.288 115.372 115.700 -0.067 0.000 2.465 263 S HA -0.150 4.320 4.470 0.000 0.000 0.241 263 S C 1.655 176.228 174.600 -0.045 0.000 1.000 263 S CA 1.504 59.672 58.200 -0.054 0.000 0.964 263 S CB -0.588 62.574 63.200 -0.063 0.000 0.763 263 S HN 0.565 nan 8.310 nan 0.000 0.512 264 M N 0.638 120.208 119.600 -0.050 0.000 2.563 264 M HA 0.243 4.723 4.480 0.000 0.000 0.231 264 M C -0.175 176.108 176.300 -0.028 0.000 1.136 264 M CA 0.022 55.300 55.300 -0.036 0.000 1.026 264 M CB -0.061 32.518 32.600 -0.036 0.000 1.597 264 M HN 0.009 nan 8.290 nan 0.000 0.495 265 K N 0.417 120.799 120.400 -0.030 0.000 3.069 265 K HA -0.182 4.138 4.320 0.000 0.000 0.267 265 K C 0.336 176.923 176.600 -0.022 0.000 1.082 265 K CA 0.639 56.911 56.287 -0.024 0.000 0.782 265 K CB -1.890 30.598 32.500 -0.020 0.000 1.230 265 K HN 0.484 nan 8.250 nan 0.000 0.488 266 Q N -1.112 118.674 119.800 -0.024 0.000 2.281 266 Q HA 0.268 4.609 4.340 0.000 0.000 0.215 266 Q C 0.532 176.520 176.000 -0.019 0.000 0.867 266 Q CA 0.405 56.197 55.803 -0.019 0.000 0.940 266 Q CB 0.686 29.413 28.738 -0.017 0.000 1.111 266 Q HN 0.290 nan 8.270 nan 0.000 0.513 267 M N 0.087 119.673 119.600 -0.023 0.000 2.518 267 M HA 0.247 4.727 4.480 0.000 0.000 0.300 267 M C 0.648 176.935 176.300 -0.021 0.000 1.175 267 M CA -0.309 54.978 55.300 -0.022 0.000 0.890 267 M CB 2.199 34.783 32.600 -0.027 0.000 1.710 267 M HN -0.161 nan 8.290 nan 0.000 0.453 268 E N 2.019 122.208 120.200 -0.018 0.000 2.047 268 E HA -0.036 4.314 4.350 0.000 0.000 0.191 268 E C 0.291 176.880 176.600 -0.018 0.000 0.987 268 E CA 1.143 57.533 56.400 -0.017 0.000 0.799 268 E CB 0.366 30.058 29.700 -0.014 0.000 0.752 268 E HN 0.699 nan 8.360 nan 0.000 0.449 269 R N -1.606 118.883 120.500 -0.019 0.000 3.033 269 R HA 0.242 4.582 4.340 0.000 0.000 0.284 269 R C -1.577 174.712 176.300 -0.019 0.000 0.997 269 R CA -0.754 55.334 56.100 -0.019 0.000 0.851 269 R CB 0.021 30.311 30.300 -0.016 0.000 1.297 269 R HN -0.129 nan 8.270 nan 0.000 0.518 270 L N 2.518 123.729 121.223 -0.019 0.000 2.331 270 L HA 0.298 4.638 4.340 0.000 0.000 0.278 270 L C 1.089 177.950 176.870 -0.015 0.000 1.106 270 L CA -0.164 54.666 54.840 -0.016 0.000 0.824 270 L CB 0.982 43.032 42.059 -0.016 0.000 1.142 270 L HN 0.662 nan 8.230 nan 0.000 0.443 271 N N 2.495 121.187 118.700 -0.013 0.000 2.309 271 N HA -0.031 4.709 4.740 0.000 0.000 0.182 271 N C 0.715 176.215 175.510 -0.017 0.000 1.018 271 N CA 0.878 53.920 53.050 -0.014 0.000 0.876 271 N CB 0.015 38.495 38.487 -0.013 0.000 0.972 271 N HN 0.800 nan 8.380 nan 0.000 0.434 272 G N 1.542 110.333 108.800 -0.016 0.000 2.850 272 G HA2 -0.279 3.681 3.960 0.000 0.000 0.686 272 G HA3 -0.279 3.681 3.960 0.000 0.000 0.686 272 G C -0.160 174.723 174.900 -0.029 0.000 1.164 272 G CA -0.091 44.997 45.100 -0.020 0.000 0.826 272 G HN 0.336 nan 8.290 nan 0.000 0.586 273 M N 2.400 121.977 119.600 -0.038 0.000 2.261 273 M HA 0.206 4.686 4.480 0.000 0.000 0.350 273 M C 0.970 177.230 176.300 -0.067 0.000 1.343 273 M CA 0.255 55.521 55.300 -0.058 0.000 1.003 273 M CB 0.246 32.783 32.600 -0.106 0.000 1.848 273 M HN 0.686 nan 8.290 nan 0.000 0.456 274 R N 3.539 124.005 120.500 -0.058 0.000 2.603 274 R HA 0.589 4.929 4.340 0.000 0.000 0.231 274 R C 0.359 176.622 176.300 -0.062 0.000 1.263 274 R CA -0.138 55.931 56.100 -0.053 0.000 1.102 274 R CB -0.415 29.861 30.300 -0.039 0.000 1.527 274 R HN 0.936 nan 8.270 nan 0.000 0.554 275 G N 0.191 108.960 108.800 -0.052 0.000 2.732 275 G HA2 0.137 4.097 3.960 0.000 0.000 0.244 275 G HA3 0.137 4.097 3.960 0.000 0.000 0.244 275 G C -0.435 174.432 174.900 -0.054 0.000 1.226 275 G CA -0.511 44.558 45.100 -0.052 0.000 0.860 275 G HN 0.402 nan 8.290 nan 0.000 0.583 276 L N 0.569 121.759 121.223 -0.054 0.000 2.313 276 L HA 0.395 4.735 4.340 0.000 0.000 0.282 276 L C -0.703 176.138 176.870 -0.049 0.000 1.092 276 L CA -0.340 54.467 54.840 -0.055 0.000 0.831 276 L CB 0.829 42.853 42.059 -0.057 0.000 1.159 276 L HN 0.435 nan 8.230 nan 0.000 0.442 277 D N 5.282 125.652 120.400 -0.050 0.000 2.411 277 D HA 0.131 4.771 4.640 0.000 0.000 0.239 277 D C 0.718 176.988 176.300 -0.051 0.000 1.307 277 D CA -0.317 53.656 54.000 -0.046 0.000 0.930 277 D CB 0.972 41.750 40.800 -0.038 0.000 1.395 277 D HN 0.586 nan 8.370 nan 0.000 0.536 278 M N 0.848 120.412 119.600 -0.059 0.000 2.088 278 M HA -0.252 4.228 4.480 0.000 0.000 0.256 278 M C 2.036 178.303 176.300 -0.055 0.000 1.071 278 M CA 1.905 57.166 55.300 -0.067 0.000 1.097 278 M CB -0.134 32.418 32.600 -0.080 0.000 1.315 278 M HN 0.398 nan 8.290 nan 0.000 0.406 279 Q N -0.183 119.588 119.800 -0.047 0.000 2.112 279 Q HA -0.192 4.148 4.340 0.000 0.000 0.206 279 Q C 2.143 178.124 176.000 -0.032 0.000 0.987 279 Q CA 2.185 57.966 55.803 -0.037 0.000 0.858 279 Q CB -0.109 28.611 28.738 -0.031 0.000 0.905 279 Q HN 0.673 nan 8.270 nan 0.000 0.420 280 S N -1.308 114.373 115.700 -0.032 0.000 2.503 280 S HA 0.222 4.692 4.470 0.000 0.000 0.215 280 S C 1.867 176.449 174.600 -0.030 0.000 1.003 280 S CA 0.266 58.449 58.200 -0.027 0.000 0.910 280 S CB 0.354 63.540 63.200 -0.024 0.000 0.790 280 S HN 0.343 nan 8.310 nan 0.000 0.514 281 A N 2.731 125.529 122.820 -0.037 0.000 1.841 281 A HA -0.046 4.274 4.320 0.000 0.000 0.214 281 A C 2.202 179.763 177.584 -0.039 0.000 1.195 281 A CA 1.375 53.388 52.037 -0.039 0.000 0.611 281 A CB -0.708 18.263 19.000 -0.048 0.000 0.835 281 A HN 0.560 nan 8.150 nan 0.000 0.443 282 E N -0.115 120.058 120.200 -0.046 0.000 2.058 282 E HA -0.229 4.121 4.350 0.000 0.000 0.194 282 E C 1.643 178.222 176.600 -0.035 0.000 0.997 282 E CA 1.427 57.800 56.400 -0.046 0.000 0.801 282 E CB -0.357 29.311 29.700 -0.052 0.000 0.746 282 E HN 0.541 nan 8.360 nan 0.000 0.450 283 D N 0.646 121.028 120.400 -0.030 0.000 2.092 283 D HA -0.148 4.492 4.640 0.000 0.000 0.193 283 D C 1.901 178.189 176.300 -0.020 0.000 0.994 283 D CA 1.657 55.643 54.000 -0.023 0.000 0.828 283 D CB -0.317 40.472 40.800 -0.020 0.000 0.963 283 D HN 0.182 nan 8.370 nan 0.000 0.450 284 A N 0.439 123.248 122.820 -0.019 0.000 1.933 284 A HA -0.156 4.164 4.320 0.000 0.000 0.218 284 A C 2.115 179.692 177.584 -0.013 0.000 1.175 284 A CA 0.921 52.949 52.037 -0.015 0.000 0.628 284 A CB -0.462 18.529 19.000 -0.016 0.000 0.814 284 A HN 0.155 nan 8.150 nan 0.000 0.444 285 I N -0.390 120.170 120.570 -0.018 0.000 2.233 285 I HA -0.134 4.036 4.170 0.000 0.000 0.243 285 I C 2.519 178.628 176.117 -0.014 0.000 1.093 285 I CA 1.052 62.343 61.300 -0.015 0.000 1.380 285 I CB -1.237 36.750 38.000 -0.021 0.000 1.067 285 I HN 0.147 nan 8.210 nan 0.000 0.413 286 V N 1.321 121.222 119.914 -0.021 0.000 2.283 286 V HA -0.197 3.923 4.120 0.000 0.000 0.243 286 V C 2.139 178.226 176.094 -0.012 0.000 1.039 286 V CA 1.525 63.812 62.300 -0.021 0.000 1.016 286 V CB -0.765 31.040 31.823 -0.031 0.000 0.650 286 V HN 0.388 nan 8.190 nan 0.000 0.449 287 N N 0.873 119.566 118.700 -0.011 0.000 2.364 287 N HA -0.091 4.649 4.740 0.000 0.000 0.183 287 N C 1.205 176.717 175.510 0.003 0.000 1.022 287 N CA 0.941 53.988 53.050 -0.005 0.000 0.883 287 N CB -0.273 38.210 38.487 -0.007 0.000 0.965 287 N HN 0.508 nan 8.380 nan 0.000 0.438 288 N N -0.088 118.614 118.700 0.003 0.000 2.187 288 N HA 0.037 4.777 4.740 0.000 0.000 0.212 288 N C -0.448 175.071 175.510 0.015 0.000 1.152 288 N CA 0.097 53.152 53.050 0.009 0.000 0.872 288 N CB 0.598 39.088 38.487 0.005 0.000 1.025 288 N HN -0.013 nan 8.380 nan 0.000 0.514 289 T N 2.702 117.265 114.554 0.016 0.000 2.867 289 T HA 0.237 4.587 4.350 0.000 0.000 0.297 289 T C 0.566 175.287 174.700 0.034 0.000 0.989 289 T CA 0.303 62.416 62.100 0.023 0.000 1.159 289 T CB 0.384 69.265 68.868 0.021 0.000 0.928 289 T HN 0.429 nan 8.240 nan 0.000 0.538 290 R N 1.206 121.727 120.500 0.035 0.000 2.888 290 R HA 0.355 4.695 4.340 0.000 0.000 0.277 290 R C -1.371 174.951 176.300 0.037 0.000 0.981 290 R CA -1.004 55.120 56.100 0.040 0.000 0.841 290 R CB 0.376 30.698 30.300 0.037 0.000 1.405 290 R HN 0.464 nan 8.270 nan 0.000 0.472 291 E N 0.842 121.064 120.200 0.036 0.000 2.220 291 E HA 0.092 4.442 4.350 0.000 0.000 0.272 291 E C 0.279 176.894 176.600 0.026 0.000 1.099 291 E CA -0.324 56.095 56.400 0.032 0.000 0.907 291 E CB 0.419 30.136 29.700 0.029 0.000 1.022 291 E HN 0.479 nan 8.360 nan 0.000 0.428 292 I N 4.362 124.948 120.570 0.025 0.000 2.584 292 I HA 0.009 4.180 4.170 0.000 0.000 0.255 292 I C 0.679 176.807 176.117 0.018 0.000 1.145 292 I CA 0.681 61.993 61.300 0.020 0.000 1.462 292 I CB -0.167 37.843 38.000 0.017 0.000 1.102 292 I HN 0.290 nan 8.210 nan 0.000 0.433 293 V N 0.244 120.171 119.914 0.020 0.000 3.087 293 V HA 0.310 4.430 4.120 0.000 0.000 0.306 293 V C -2.527 173.579 176.094 0.021 0.000 1.187 293 V CA -1.609 60.704 62.300 0.020 0.000 0.999 293 V CB 2.278 34.111 31.823 0.018 0.000 1.049 293 V HN -0.108 nan 8.190 nan 0.000 0.431 294 P HA 0.149 nan 4.420 nan 0.000 0.256 294 P C 0.834 178.141 177.300 0.012 0.000 1.173 294 P CA 1.991 65.097 63.100 0.009 0.000 0.768 294 P CB 0.143 31.844 31.700 0.003 0.000 0.758 295 G N 2.231 111.039 108.800 0.013 0.000 2.179 295 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 295 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 295 G C -0.341 174.583 174.900 0.041 0.000 0.977 295 G CA -0.076 45.038 45.100 0.024 0.000 0.641 295 G HN 0.590 nan 8.290 nan 0.000 0.533 296 L N 1.096 122.343 121.223 0.039 0.000 2.406 296 L HA 0.785 5.125 4.340 0.000 0.000 0.270 296 L C -0.381 176.516 176.870 0.046 0.000 0.982 296 L CA -1.164 53.705 54.840 0.048 0.000 0.843 296 L CB 1.188 43.273 42.059 0.044 0.000 1.225 296 L HN 0.129 nan 8.230 nan 0.000 0.412 297 I N 5.493 126.095 120.570 0.053 0.000 2.354 297 I HA 0.524 4.694 4.170 0.000 0.000 0.292 297 I C -0.659 175.489 176.117 0.051 0.000 0.989 297 I CA -0.836 60.494 61.300 0.050 0.000 1.188 297 I CB 1.877 39.910 38.000 0.054 0.000 1.342 297 I HN 0.269 nan 8.210 nan 0.000 0.457 298 V N 5.108 125.049 119.914 0.044 0.000 2.555 298 V HA 0.879 4.999 4.120 0.000 0.000 0.302 298 V C 0.349 176.466 176.094 0.038 0.000 1.038 298 V CA -0.333 61.993 62.300 0.044 0.000 0.887 298 V CB 1.557 33.403 31.823 0.038 0.000 0.991 298 V HN 0.956 nan 8.190 nan 0.000 0.434 299 G N 1.274 110.097 108.800 0.038 0.000 2.721 299 G HA2 0.783 4.743 3.960 0.000 0.000 0.296 299 G HA3 0.783 4.743 3.960 0.000 0.000 0.296 299 G C -0.016 174.900 174.900 0.027 0.000 1.383 299 G CA 0.278 45.396 45.100 0.029 0.000 0.788 299 G HN 1.521 nan 8.290 nan 0.000 0.500 300 G N -0.807 108.003 108.800 0.017 0.000 2.562 300 G HA2 -0.106 3.854 3.960 0.000 0.000 0.250 300 G HA3 -0.106 3.854 3.960 0.000 0.000 0.250 300 G C 0.960 175.872 174.900 0.020 0.000 1.269 300 G CA 0.564 45.674 45.100 0.017 0.000 0.919 300 G HN 0.873 nan 8.290 nan 0.000 0.574 301 M N 0.842 120.459 119.600 0.028 0.000 2.558 301 M HA 0.119 4.599 4.480 0.000 0.000 0.255 301 M C 2.124 178.464 176.300 0.067 0.000 1.113 301 M CA 1.476 56.805 55.300 0.049 0.000 1.097 301 M CB -0.814 31.830 32.600 0.074 0.000 1.426 301 M HN 0.754 nan 8.290 nan 0.000 0.488 302 E N 0.259 120.491 120.200 0.053 0.000 2.204 302 E HA -0.199 4.151 4.350 0.000 0.000 0.194 302 E C 1.878 178.505 176.600 0.045 0.000 0.989 302 E CA 0.647 57.082 56.400 0.058 0.000 0.824 302 E CB 0.103 29.838 29.700 0.057 0.000 0.756 302 E HN 0.280 nan 8.360 nan 0.000 0.477 303 L N 0.951 122.195 121.223 0.035 0.000 2.079 303 L HA -0.192 4.148 4.340 0.000 0.000 0.210 303 L C 2.370 179.251 176.870 0.018 0.000 1.081 303 L CA 2.253 57.108 54.840 0.024 0.000 0.752 303 L CB -0.633 41.437 42.059 0.018 0.000 0.896 303 L HN 0.201 nan 8.230 nan 0.000 0.433 304 S N -1.777 113.936 115.700 0.022 0.000 2.419 304 S HA -0.161 4.309 4.470 0.000 0.000 0.233 304 S C 1.800 176.405 174.600 0.009 0.000 1.016 304 S CA 0.959 59.166 58.200 0.011 0.000 0.974 304 S CB -0.538 62.667 63.200 0.009 0.000 0.786 304 S HN 0.496 nan 8.310 nan 0.000 0.492 305 E N 1.267 121.481 120.200 0.023 0.000 2.072 305 E HA 0.045 4.395 4.350 0.000 0.000 0.191 305 E C 1.970 178.572 176.600 0.003 0.000 0.985 305 E CA 1.027 57.437 56.400 0.016 0.000 0.801 305 E CB -0.379 29.340 29.700 0.032 0.000 0.750 305 E HN 0.680 nan 8.360 nan 0.000 0.452 306 I N 0.571 121.143 120.570 0.004 0.000 2.585 306 I HA -0.167 4.003 4.170 0.000 0.000 0.254 306 I C 1.199 177.314 176.117 -0.003 0.000 1.129 306 I CA 0.985 62.283 61.300 -0.002 0.000 1.455 306 I CB 0.251 38.250 38.000 -0.001 0.000 1.111 306 I HN -0.148 nan 8.210 nan 0.000 0.433 307 D N 1.131 121.531 120.400 -0.001 0.000 2.249 307 D HA 0.079 4.719 4.640 0.000 0.000 0.205 307 D C 1.374 177.669 176.300 -0.007 0.000 0.962 307 D CA 1.325 55.323 54.000 -0.003 0.000 0.860 307 D CB 0.045 40.844 40.800 -0.001 0.000 0.955 307 D HN 0.488 nan 8.370 nan 0.000 0.505 308 G N 0.198 108.993 108.800 -0.009 0.000 2.212 308 G HA2 -0.089 3.871 3.960 0.000 0.000 0.255 308 G HA3 -0.089 3.871 3.960 0.000 0.000 0.255 308 G C 0.312 175.202 174.900 -0.017 0.000 1.062 308 G CA 0.257 45.348 45.100 -0.014 0.000 0.815 308 G HN 0.565 nan 8.290 nan 0.000 0.497 309 A N -0.232 122.578 122.820 -0.016 0.000 2.286 309 A HA 0.746 5.066 4.320 0.000 0.000 0.286 309 A C 0.755 178.322 177.584 -0.028 0.000 1.097 309 A CA -0.498 51.528 52.037 -0.019 0.000 0.821 309 A CB 0.508 19.499 19.000 -0.015 0.000 1.076 309 A HN 0.406 nan 8.150 nan 0.000 0.490 310 N N 0.372 119.053 118.700 -0.031 0.000 2.288 310 N HA 0.173 4.913 4.740 0.000 0.000 0.237 310 N C 0.089 175.572 175.510 -0.045 0.000 1.311 310 N CA 0.255 53.281 53.050 -0.040 0.000 0.909 310 N CB 0.380 38.843 38.487 -0.039 0.000 1.167 310 N HN 0.737 nan 8.380 nan 0.000 0.476 311 R N -0.312 120.154 120.500 -0.056 0.000 2.732 311 R HA 0.417 4.757 4.340 0.000 0.000 0.278 311 R C 0.840 177.099 176.300 -0.068 0.000 0.976 311 R CA -0.706 55.358 56.100 -0.060 0.000 0.963 311 R CB 0.923 31.177 30.300 -0.077 0.000 1.150 311 R HN 0.475 nan 8.270 nan 0.000 0.478 312 M N -0.042 119.508 119.600 -0.083 0.000 2.337 312 M HA 0.263 4.743 4.480 0.000 0.000 0.256 312 M C 0.631 176.852 176.300 -0.131 0.000 1.075 312 M CA 0.840 56.077 55.300 -0.105 0.000 1.024 312 M CB -0.529 31.999 32.600 -0.121 0.000 1.429 312 M HN 0.974 nan 8.290 nan 0.000 0.497 313 G N 2.891 111.615 108.800 -0.127 0.000 2.556 313 G HA2 -0.268 3.692 3.960 0.000 0.000 0.283 313 G HA3 -0.268 3.692 3.960 0.000 0.000 0.283 313 G C -2.087 172.676 174.900 -0.229 0.000 1.177 313 G CA 0.187 45.207 45.100 -0.132 0.000 0.978 313 G HN 0.471 nan 8.290 nan 0.000 0.554 314 P HA 0.267 nan 4.420 nan 0.000 0.261 314 P C -0.029 177.116 177.300 -0.257 0.000 1.650 314 P CA 1.419 64.396 63.100 -0.205 0.000 0.846 314 P CB -0.164 31.508 31.700 -0.046 0.000 1.758 315 T N -0.749 113.535 114.554 -0.450 0.000 2.912 315 T HA 0.513 4.863 4.350 0.000 0.000 0.299 315 T C -0.458 173.944 174.700 -0.497 0.000 1.052 315 T CA -0.438 61.485 62.100 -0.295 0.000 0.996 315 T CB 0.731 69.501 68.868 -0.163 0.000 1.070 315 T HN -0.186 nan 8.240 nan 0.000 0.465 316 F N 2.049 121.929 119.950 -0.116 0.000 2.688 316 F HA 0.343 4.870 4.527 0.000 0.000 0.310 316 F C 2.164 177.855 175.800 -0.183 0.000 1.098 316 F CA -0.348 57.558 58.000 -0.157 0.000 1.228 316 F CB 0.063 38.923 39.000 -0.234 0.000 1.042 316 F HN 0.723 nan 8.300 nan 0.000 0.557 317 G N 0.861 109.657 108.800 -0.007 0.000 2.491 317 G HA2 -0.306 3.654 3.960 0.000 0.000 0.218 317 G HA3 -0.306 3.654 3.960 0.000 0.000 0.218 317 G C 1.947 176.804 174.900 -0.072 0.000 1.180 317 G CA 1.162 46.229 45.100 -0.054 0.000 0.774 317 G HN 0.402 nan 8.290 nan 0.000 0.562 318 A N 0.173 122.954 122.820 -0.064 0.000 1.933 318 A HA 0.002 4.322 4.320 0.000 0.000 0.218 318 A C 2.463 180.009 177.584 -0.063 0.000 1.175 318 A CA 2.116 54.115 52.037 -0.064 0.000 0.628 318 A CB -0.313 18.651 19.000 -0.060 0.000 0.814 318 A HN 0.316 nan 8.150 nan 0.000 0.444 319 M N -0.354 119.219 119.600 -0.045 0.000 2.099 319 M HA -0.077 4.403 4.480 0.000 0.000 0.262 319 M C 2.547 178.799 176.300 -0.080 0.000 1.067 319 M CA 1.582 56.871 55.300 -0.019 0.000 1.124 319 M CB -1.731 30.911 32.600 0.071 0.000 1.353 319 M HN 0.465 nan 8.290 nan 0.000 0.410 320 A N 0.561 123.291 122.820 -0.151 0.000 1.865 320 A HA -0.131 4.189 4.320 0.000 0.000 0.217 320 A C 2.263 179.562 177.584 -0.474 0.000 1.191 320 A CA 1.472 53.277 52.037 -0.386 0.000 0.623 320 A CB -1.035 17.697 19.000 -0.447 0.000 0.826 320 A HN 0.496 nan 8.150 nan 0.000 0.444 321 L N -0.427 120.626 121.223 -0.284 0.000 2.376 321 L HA -0.067 4.273 4.340 0.000 0.000 0.219 321 L C 2.720 179.519 176.870 -0.119 0.000 1.133 321 L CA 1.050 55.775 54.840 -0.191 0.000 0.816 321 L CB -0.334 41.664 42.059 -0.102 0.000 0.933 321 L HN 0.519 nan 8.230 nan 0.000 0.449 322 S N 0.369 116.007 115.700 -0.102 0.000 2.371 322 S HA -0.077 4.393 4.470 0.000 0.000 0.224 322 S C 2.058 176.636 174.600 -0.036 0.000 1.029 322 S CA 1.228 59.398 58.200 -0.049 0.000 0.978 322 S CB -0.206 62.974 63.200 -0.032 0.000 0.833 322 S HN 0.483 nan 8.310 nan 0.000 0.466 323 G N 0.986 109.747 108.800 -0.064 0.000 2.422 323 G HA2 -0.137 3.823 3.960 0.000 0.000 0.218 323 G HA3 -0.137 3.823 3.960 0.000 0.000 0.218 323 G C 1.464 176.364 174.900 0.000 0.000 1.146 323 G CA 1.116 46.201 45.100 -0.026 0.000 0.769 323 G HN 0.462 nan 8.290 nan 0.000 0.547 324 V N 0.852 120.738 119.914 -0.047 0.000 2.343 324 V HA -0.151 3.969 4.120 0.000 0.000 0.247 324 V C 2.691 178.824 176.094 0.065 0.000 1.051 324 V CA 2.266 64.585 62.300 0.032 0.000 1.036 324 V CB -0.306 31.519 31.823 0.004 0.000 0.654 324 V HN 0.372 nan 8.190 nan 0.000 0.451 325 K N 0.945 121.364 120.400 0.032 0.000 2.103 325 K HA 0.031 4.351 4.320 0.000 0.000 0.204 325 K C 2.047 178.708 176.600 0.102 0.000 1.052 325 K CA 1.510 57.835 56.287 0.063 0.000 0.945 325 K CB -0.655 31.860 32.500 0.024 0.000 0.722 325 K HN 0.355 nan 8.250 nan 0.000 0.443 326 A N 0.743 123.604 122.820 0.067 0.000 1.883 326 A HA -0.082 4.238 4.320 0.000 0.000 0.217 326 A C 2.400 180.032 177.584 0.079 0.000 1.186 326 A CA 2.159 54.236 52.037 0.066 0.000 0.624 326 A CB -1.170 17.860 19.000 0.049 0.000 0.822 326 A HN 0.408 nan 8.150 nan 0.000 0.444 327 A N -1.276 121.596 122.820 0.087 0.000 1.933 327 A HA -0.171 4.149 4.320 0.000 0.000 0.218 327 A C 2.014 179.655 177.584 0.095 0.000 1.175 327 A CA 2.121 54.206 52.037 0.081 0.000 0.628 327 A CB -0.836 18.219 19.000 0.092 0.000 0.814 327 A HN 0.761 nan 8.150 nan 0.000 0.444 328 H N -0.359 118.732 119.070 0.036 0.000 2.353 328 H HA -0.054 4.502 4.556 0.000 0.000 0.300 328 H C 2.019 177.369 175.328 0.037 0.000 1.090 328 H CA 1.814 57.883 56.048 0.035 0.000 1.327 328 H CB 0.106 29.889 29.762 0.035 0.000 1.383 328 H HN 0.391 nan 8.280 nan 0.000 0.508 329 E N 0.121 120.368 120.200 0.079 0.000 2.072 329 E HA -0.113 4.237 4.350 0.000 0.000 0.191 329 E C 2.402 179.010 176.600 0.014 0.000 0.985 329 E CA 0.861 57.280 56.400 0.032 0.000 0.801 329 E CB -0.436 29.305 29.700 0.069 0.000 0.750 329 E HN 0.585 nan 8.360 nan 0.000 0.452 330 A N 1.402 124.243 122.820 0.035 0.000 1.883 330 A HA -0.190 4.130 4.320 0.000 0.000 0.217 330 A C 2.328 179.951 177.584 0.065 0.000 1.186 330 A CA 1.375 53.449 52.037 0.060 0.000 0.624 330 A CB -0.750 18.280 19.000 0.050 0.000 0.822 330 A HN 0.188 nan 8.150 nan 0.000 0.444 331 I N -1.041 119.525 120.570 -0.007 0.000 2.226 331 I HA -0.265 3.905 4.170 0.000 0.000 0.245 331 I C 2.723 178.832 176.117 -0.015 0.000 1.100 331 I CA 1.748 63.035 61.300 -0.023 0.000 1.374 331 I CB -0.349 37.594 38.000 -0.094 0.000 1.057 331 I HN 0.399 nan 8.210 nan 0.000 0.413 332 R N 0.643 121.085 120.500 -0.098 0.000 2.096 332 R HA -0.149 4.191 4.340 0.000 0.000 0.235 332 R C 2.129 178.426 176.300 -0.005 0.000 1.127 332 R CA 1.492 57.543 56.100 -0.080 0.000 0.968 332 R CB -0.051 30.181 30.300 -0.113 0.000 0.861 332 R HN 0.196 nan 8.270 nan 0.000 0.440 333 V N 0.487 120.417 119.914 0.026 0.000 2.992 333 V HA -0.095 4.025 4.120 0.000 0.000 0.250 333 V C 1.673 177.794 176.094 0.046 0.000 1.090 333 V CA 0.713 63.032 62.300 0.032 0.000 1.101 333 V CB -0.407 31.435 31.823 0.033 0.000 0.743 333 V HN 0.288 nan 8.190 nan 0.000 0.468 334 F N 2.043 121.975 119.950 -0.030 0.000 2.045 334 F HA -0.319 4.208 4.527 0.000 0.000 0.297 334 F C 2.201 177.988 175.800 -0.022 0.000 1.114 334 F CA 2.510 60.496 58.000 -0.023 0.000 1.207 334 F CB -0.451 38.535 39.000 -0.024 0.000 0.964 334 F HN 0.283 nan 8.300 nan 0.000 0.486 335 D N 0.334 120.643 120.400 -0.153 0.000 2.092 335 D HA -0.215 4.425 4.640 0.000 0.000 0.193 335 D C 2.286 178.439 176.300 -0.246 0.000 0.994 335 D CA 1.701 55.560 54.000 -0.235 0.000 0.828 335 D CB -0.992 39.785 40.800 -0.038 0.000 0.963 335 D HN 0.362 nan 8.370 nan 0.000 0.450 336 L N 1.268 122.401 121.223 -0.149 0.000 2.013 336 L HA -0.193 4.147 4.340 0.000 0.000 0.212 336 L C 2.065 178.838 176.870 -0.162 0.000 1.073 336 L CA 1.809 56.573 54.840 -0.126 0.000 0.753 336 L CB -0.307 41.705 42.059 -0.080 0.000 0.890 336 L HN -0.156 nan 8.230 nan 0.000 0.432 337 R N 0.093 120.478 120.500 -0.191 0.000 2.075 337 R HA -0.137 4.203 4.340 0.000 0.000 0.232 337 R C 2.257 178.408 176.300 -0.247 0.000 1.126 337 R CA 1.449 57.440 56.100 -0.181 0.000 0.963 337 R CB -0.939 29.281 30.300 -0.134 0.000 0.858 337 R HN 0.384 nan 8.270 nan 0.000 0.435 338 K N 1.228 121.363 120.400 -0.442 0.000 2.032 338 K HA -0.052 4.268 4.320 0.000 0.000 0.209 338 K C 1.887 178.339 176.600 -0.246 0.000 1.048 338 K CA 1.769 57.785 56.287 -0.452 0.000 0.927 338 K CB -0.497 31.521 32.500 -0.803 0.000 0.712 338 K HN 0.091 nan 8.250 nan 0.000 0.441 339 A N 0.724 123.414 122.820 -0.217 0.000 1.865 339 A HA -0.259 4.061 4.320 0.000 0.000 0.217 339 A C 2.166 179.684 177.584 -0.109 0.000 1.191 339 A CA 2.036 53.992 52.037 -0.135 0.000 0.623 339 A CB -0.766 18.165 19.000 -0.115 0.000 0.826 339 A HN 0.580 nan 8.150 nan 0.000 0.444 340 Q N -0.817 118.914 119.800 -0.114 0.000 2.124 340 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 340 Q C 2.033 177.986 176.000 -0.078 0.000 0.977 340 Q CA 1.405 57.153 55.803 -0.093 0.000 0.850 340 Q CB -0.284 28.396 28.738 -0.097 0.000 0.901 340 Q HN 0.806 nan 8.270 nan 0.000 0.429 341 N N 0.138 118.784 118.700 -0.089 0.000 2.396 341 N HA -0.088 4.652 4.740 0.000 0.000 0.180 341 N C -0.217 175.261 175.510 -0.053 0.000 1.028 341 N CA 0.247 53.258 53.050 -0.066 0.000 0.893 341 N CB 0.414 38.859 38.487 -0.070 0.000 0.967 341 N HN 0.175 nan 8.380 nan 0.000 0.440 342 D N 0.000 120.364 120.400 -0.060 0.000 6.856 342 D HA 0.000 4.640 4.640 0.000 0.000 0.175 342 D CA 0.000 53.974 54.000 -0.044 0.000 0.868 342 D CB 0.000 40.773 40.800 -0.045 0.000 0.688 342 D HN 0.000 nan 8.370 nan 0.000 0.683