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 2xqe_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKEVAVYQIP VLSPSGRREL AADLPAEINP HLLWEVVRWQ LAKRRRGTAS DATA SEQUENCE TKTRGEVAYS GRKIWPQKHT GRARHGDIGA PIFVGGGVVF GPKPRDYSYT DATA SEQUENCE LPKKVRKKGL AMAVADRARE GKLLLVEAFA GVNGKTKEFL AWAKEAGLDG DATA SEQUENCE SESVLLVTGN ELVRRAARNL PWVVTLAPEG LNVYDIVRTE RLVMDLDAWE DATA SEQUENCE VFQNRIG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 K N 1.551 121.966 120.400 0.026 0.000 2.180 2 K HA 0.404 4.724 4.320 0.000 0.000 0.251 2 K C 0.277 176.895 176.600 0.030 0.000 1.014 2 K CA -0.159 56.142 56.287 0.024 0.000 0.913 2 K CB 0.967 33.480 32.500 0.022 0.000 1.008 2 K HN 0.805 nan 8.250 nan 0.000 0.490 3 E N -0.963 119.253 120.200 0.026 0.000 2.436 3 E HA 0.040 4.390 4.350 0.000 0.000 0.167 3 E C -0.968 175.644 176.600 0.020 0.000 0.898 3 E CA -0.347 56.072 56.400 0.032 0.000 1.354 3 E CB 0.101 29.825 29.700 0.040 0.000 1.442 3 E HN 0.211 nan 8.360 nan 0.000 0.671 4 V N 2.299 122.218 119.914 0.008 0.000 2.415 4 V HA 0.510 4.630 4.120 0.000 0.000 0.267 4 V C 0.802 176.886 176.094 -0.016 0.000 1.042 4 V CA 0.435 62.731 62.300 -0.007 0.000 1.000 4 V CB 0.419 32.237 31.823 -0.007 0.000 1.015 4 V HN 0.453 nan 8.190 nan 0.000 0.478 5 A N 5.975 128.770 122.820 -0.040 0.000 2.621 5 A HA 0.842 5.162 4.320 0.000 0.000 0.267 5 A C 0.173 177.721 177.584 -0.059 0.000 1.506 5 A CA -0.374 51.627 52.037 -0.060 0.000 0.873 5 A CB 0.594 19.524 19.000 -0.117 0.000 1.577 5 A HN 0.530 nan 8.150 nan 0.000 0.536 6 V N -2.271 117.600 119.914 -0.071 0.000 3.369 6 V HA 0.671 4.791 4.120 0.000 0.000 0.301 6 V C -0.831 175.279 176.094 0.026 0.000 1.184 6 V CA -0.153 62.130 62.300 -0.027 0.000 1.013 6 V CB 1.457 33.264 31.823 -0.027 0.000 1.230 6 V HN 0.938 nan 8.190 nan 0.000 0.464 7 Y N 0.641 120.867 120.300 -0.124 0.000 2.365 7 Y HA 0.420 4.970 4.550 -0.000 0.000 0.324 7 Y C -0.864 174.986 175.900 -0.083 0.000 1.330 7 Y CA -1.094 56.931 58.100 -0.124 0.000 1.271 7 Y CB 0.943 39.327 38.460 -0.127 0.000 1.306 7 Y HN 0.691 nan 8.280 nan 0.000 0.451 8 Q N 4.470 124.051 119.800 -0.365 0.000 2.221 8 Q HA 0.590 4.930 4.340 0.000 0.000 0.242 8 Q C -0.519 175.119 176.000 -0.602 0.000 0.940 8 Q CA -0.501 55.075 55.803 -0.379 0.000 0.896 8 Q CB 0.936 29.576 28.738 -0.162 0.000 1.226 8 Q HN 0.673 nan 8.270 nan 0.000 0.463 9 I N 6.279 126.639 120.570 -0.350 0.000 2.849 9 I HA -0.073 4.097 4.170 0.000 0.000 0.288 9 I C -1.507 174.479 176.117 -0.220 0.000 1.156 9 I CA -0.757 60.378 61.300 -0.275 0.000 1.394 9 I CB -0.140 37.774 38.000 -0.144 0.000 1.462 9 I HN 0.678 nan 8.210 nan 0.000 0.587 10 P HA -0.092 nan 4.420 nan 0.000 0.197 10 P C 1.431 178.700 177.300 -0.051 0.000 1.076 10 P CA 0.887 63.915 63.100 -0.119 0.000 0.876 10 P CB 0.166 31.847 31.700 -0.033 0.000 0.705 11 V N 0.215 120.116 119.914 -0.021 0.000 2.263 11 V HA -0.115 4.005 4.120 0.000 0.000 0.188 11 V C 2.303 178.390 176.094 -0.012 0.000 0.949 11 V CA 1.323 63.620 62.300 -0.005 0.000 1.133 11 V CB -1.399 30.429 31.823 0.008 0.000 0.705 11 V HN 0.054 nan 8.190 nan 0.000 0.463 12 L N 0.842 122.059 121.223 -0.009 0.000 2.965 12 L HA 0.266 4.606 4.340 0.000 0.000 0.254 12 L C 0.107 176.964 176.870 -0.021 0.000 1.220 12 L CA -0.035 54.797 54.840 -0.012 0.000 1.023 12 L CB 0.335 42.391 42.059 -0.004 0.000 1.355 12 L HN 0.447 nan 8.230 nan 0.000 0.545 13 S N -0.946 114.736 115.700 -0.031 0.000 2.420 13 S HA 0.516 4.986 4.470 0.000 0.000 0.313 13 S C -2.430 172.124 174.600 -0.078 0.000 1.079 13 S CA -1.495 56.684 58.200 -0.034 0.000 1.104 13 S CB 1.130 64.326 63.200 -0.006 0.000 0.969 13 S HN -0.115 nan 8.310 nan 0.000 0.471 14 P HA 0.009 nan 4.420 nan 0.000 0.277 14 P C -0.161 177.061 177.300 -0.130 0.000 1.269 14 P CA -0.092 62.954 63.100 -0.090 0.000 0.840 14 P CB 0.185 31.852 31.700 -0.056 0.000 1.156 15 S N -0.095 115.531 115.700 -0.123 0.000 2.737 15 S HA 0.228 4.698 4.470 0.000 0.000 0.315 15 S C 0.845 175.428 174.600 -0.028 0.000 1.236 15 S CA 0.427 58.551 58.200 -0.126 0.000 1.093 15 S CB -0.782 62.371 63.200 -0.078 0.000 0.832 15 S HN 0.592 nan 8.310 nan 0.000 0.507 16 G N 2.879 111.719 108.800 0.066 0.000 2.782 16 G HA2 0.756 4.716 3.960 0.000 0.000 0.201 16 G HA3 0.756 4.716 3.960 0.000 0.000 0.201 16 G C -0.386 174.733 174.900 0.364 0.000 1.374 16 G CA -0.733 44.604 45.100 0.396 0.000 1.039 16 G HN 0.599 nan 8.290 nan 0.000 0.576 17 R N -1.688 118.928 120.500 0.194 0.000 2.664 17 R HA 0.627 4.967 4.340 0.000 0.000 0.266 17 R C -1.154 175.023 176.300 -0.204 0.000 1.046 17 R CA -0.752 55.342 56.100 -0.010 0.000 0.885 17 R CB 2.548 32.845 30.300 -0.004 0.000 1.254 17 R HN 0.656 nan 8.270 nan 0.000 0.465 18 R N 1.408 121.780 120.500 -0.212 0.000 2.687 18 R HA 0.248 4.588 4.340 0.000 0.000 0.265 18 R C -1.991 174.180 176.300 -0.214 0.000 1.048 18 R CA -0.531 55.413 56.100 -0.258 0.000 0.884 18 R CB 1.730 31.776 30.300 -0.423 0.000 1.258 18 R HN 0.773 nan 8.270 nan 0.000 0.469 19 E N 4.347 124.467 120.200 -0.134 0.000 2.381 19 E HA 0.249 4.599 4.350 0.000 0.000 0.281 19 E C -1.892 174.731 176.600 0.038 0.000 1.151 19 E CA -0.746 55.625 56.400 -0.048 0.000 0.904 19 E CB 1.117 30.797 29.700 -0.033 0.000 1.234 19 E HN 0.433 nan 8.360 nan 0.000 0.427 20 L N 0.711 121.999 121.223 0.110 0.000 2.403 20 L HA 0.789 5.129 4.340 0.000 0.000 0.253 20 L C 1.139 178.070 176.870 0.102 0.000 1.045 20 L CA -0.413 54.495 54.840 0.114 0.000 0.845 20 L CB 1.458 43.615 42.059 0.164 0.000 1.447 20 L HN 1.025 nan 8.230 nan 0.000 0.411 21 A N 1.053 123.921 122.820 0.079 0.000 4.774 21 A HA -0.308 4.012 4.320 0.000 0.000 0.935 21 A C 1.267 178.892 177.584 0.069 0.000 1.411 21 A CA 2.113 54.190 52.037 0.066 0.000 3.136 21 A CB -1.489 17.549 19.000 0.062 0.000 1.660 21 A HN 1.167 nan 8.150 nan 0.000 0.981 22 A N -1.344 121.517 122.820 0.068 0.000 2.415 22 A HA 0.321 4.641 4.320 0.000 0.000 0.248 22 A C 1.138 178.777 177.584 0.090 0.000 1.299 22 A CA 0.990 53.068 52.037 0.068 0.000 0.899 22 A CB -0.476 18.557 19.000 0.054 0.000 0.997 22 A HN 0.610 nan 8.150 nan 0.000 0.506 23 D N 0.136 120.606 120.400 0.117 0.000 2.144 23 D HA -0.094 4.546 4.640 0.000 0.000 0.200 23 D C 1.101 177.498 176.300 0.162 0.000 0.978 23 D CA 0.639 54.737 54.000 0.164 0.000 0.833 23 D CB 0.001 40.929 40.800 0.215 0.000 0.961 23 D HN 0.266 nan 8.370 nan 0.000 0.470 24 L N 0.966 122.268 121.223 0.131 0.000 2.859 24 L HA 0.174 4.514 4.340 0.000 0.000 0.181 24 L C -1.882 175.038 176.870 0.083 0.000 1.196 24 L CA -1.328 53.573 54.840 0.103 0.000 1.062 24 L CB -1.452 40.652 42.059 0.075 0.000 1.961 24 L HN -0.153 nan 8.230 nan 0.000 0.507 25 P HA -0.028 nan 4.420 nan 0.000 0.247 25 P C -0.496 176.837 177.300 0.055 0.000 1.147 25 P CA 0.430 63.564 63.100 0.057 0.000 0.964 25 P CB 0.118 31.844 31.700 0.044 0.000 0.944 26 A N 5.036 127.893 122.820 0.061 0.000 3.152 26 A HA 0.277 4.597 4.320 0.000 0.000 0.206 26 A C 0.182 177.796 177.584 0.050 0.000 2.224 26 A CA 0.143 52.213 52.037 0.056 0.000 1.378 26 A CB 0.261 19.298 19.000 0.062 0.000 1.222 26 A HN 0.441 nan 8.150 nan 0.000 0.419 27 E N 1.356 121.587 120.200 0.052 0.000 2.621 27 E HA 0.262 4.612 4.350 0.000 0.000 0.263 27 E C -1.007 175.627 176.600 0.057 0.000 1.033 27 E CA -0.553 55.876 56.400 0.049 0.000 0.778 27 E CB 1.372 31.099 29.700 0.044 0.000 1.426 27 E HN 0.581 nan 8.360 nan 0.000 0.394 28 I N 0.542 121.148 120.570 0.060 0.000 2.587 28 I HA 0.216 4.386 4.170 0.000 0.000 0.284 28 I C -0.492 175.669 176.117 0.074 0.000 1.134 28 I CA 0.312 61.654 61.300 0.069 0.000 1.410 28 I CB 0.136 38.178 38.000 0.069 0.000 1.392 28 I HN 0.367 nan 8.210 nan 0.000 0.545 29 N N 7.948 126.699 118.700 0.085 0.000 2.800 29 N HA 0.423 5.163 4.740 0.000 0.000 0.240 29 N C -2.015 173.573 175.510 0.131 0.000 1.096 29 N CA -1.675 51.438 53.050 0.104 0.000 0.877 29 N CB 1.270 39.818 38.487 0.102 0.000 1.138 29 N HN 0.306 nan 8.380 nan 0.000 0.509 30 P HA -0.278 nan 4.420 nan 0.000 0.216 30 P C 0.851 178.293 177.300 0.237 0.000 1.167 30 P CA 1.381 64.578 63.100 0.161 0.000 0.914 30 P CB 0.039 31.817 31.700 0.130 0.000 0.793 31 H N -0.403 118.768 119.070 0.169 0.000 2.287 31 H HA -0.188 4.368 4.556 -0.000 0.000 0.292 31 H C 1.963 177.494 175.328 0.338 0.000 1.068 31 H CA 2.066 58.275 56.048 0.268 0.000 1.192 31 H CB -1.247 28.631 29.762 0.193 0.000 1.360 31 H HN -0.055 nan 8.280 nan 0.000 0.516 32 L N -0.450 120.747 121.223 -0.044 0.000 2.034 32 L HA -0.235 4.105 4.340 0.000 0.000 0.217 32 L C 2.349 179.188 176.870 -0.051 0.000 1.077 32 L CA 1.499 56.258 54.840 -0.134 0.000 0.769 32 L CB -0.441 41.609 42.059 -0.015 0.000 0.890 32 L HN 0.372 nan 8.230 nan 0.000 0.435 33 L N -0.749 120.513 121.223 0.065 0.000 1.990 33 L HA -0.292 4.048 4.340 0.000 0.000 0.213 33 L C 2.391 179.338 176.870 0.129 0.000 1.072 33 L CA 2.658 57.558 54.840 0.101 0.000 0.755 33 L CB -1.708 40.434 42.059 0.138 0.000 0.889 33 L HN 0.696 nan 8.230 nan 0.000 0.432 34 W N 1.234 122.546 121.300 0.021 0.000 2.342 34 W HA -0.240 4.420 4.660 -0.000 0.000 0.297 34 W C 2.458 178.998 176.519 0.035 0.000 1.213 34 W CA 1.803 59.175 57.345 0.045 0.000 1.251 34 W CB -0.347 29.147 29.460 0.057 0.000 1.136 34 W HN 0.257 nan 8.180 nan 0.000 0.526 35 E N -0.043 119.813 120.200 -0.573 0.000 2.085 35 E HA -0.237 4.113 4.350 0.000 0.000 0.194 35 E C 2.007 178.372 176.600 -0.392 0.000 0.994 35 E CA 2.215 58.099 56.400 -0.859 0.000 0.801 35 E CB -0.228 29.133 29.700 -0.566 0.000 0.743 35 E HN 0.227 nan 8.360 nan 0.000 0.453 36 V N 0.124 119.941 119.914 -0.162 0.000 2.548 36 V HA -0.185 3.935 4.120 0.000 0.000 0.249 36 V C 2.207 178.385 176.094 0.140 0.000 1.055 36 V CA 1.089 63.434 62.300 0.075 0.000 1.065 36 V CB 0.025 31.899 31.823 0.085 0.000 0.681 36 V HN 0.190 nan 8.190 nan 0.000 0.462 37 V N 0.457 120.366 119.914 -0.009 0.000 2.270 37 V HA -0.252 3.868 4.120 0.000 0.000 0.245 37 V C 2.516 178.520 176.094 -0.151 0.000 1.043 37 V CA 2.339 64.632 62.300 -0.012 0.000 1.014 37 V CB -0.879 31.006 31.823 0.103 0.000 0.645 37 V HN 0.516 nan 8.190 nan 0.000 0.447 38 R N -0.335 120.002 120.500 -0.271 0.000 2.115 38 R HA -0.310 4.030 4.340 0.000 0.000 0.239 38 R C 2.175 178.417 176.300 -0.097 0.000 1.133 38 R CA 2.810 58.765 56.100 -0.243 0.000 0.935 38 R CB -0.742 29.232 30.300 -0.542 0.000 0.853 38 R HN 0.638 nan 8.270 nan 0.000 0.433 39 W N 1.604 122.771 121.300 -0.222 0.000 2.341 39 W HA -0.227 4.433 4.660 0.000 0.000 0.283 39 W C 2.050 178.415 176.519 -0.257 0.000 1.215 39 W CA 1.922 59.119 57.345 -0.247 0.000 1.211 39 W CB -0.273 28.952 29.460 -0.392 0.000 1.131 39 W HN 0.344 nan 8.180 nan 0.000 0.552 40 Q N -0.133 119.303 119.800 -0.606 0.000 2.163 40 Q HA -0.076 4.264 4.340 0.000 0.000 0.198 40 Q C 2.058 177.713 176.000 -0.575 0.000 0.954 40 Q CA 1.375 56.681 55.803 -0.828 0.000 0.851 40 Q CB -0.281 28.134 28.738 -0.539 0.000 0.928 40 Q HN 0.425 nan 8.270 nan 0.000 0.459 41 L N -0.078 120.881 121.223 -0.440 0.000 2.554 41 L HA 0.110 4.450 4.340 0.000 0.000 0.226 41 L C 1.860 178.584 176.870 -0.244 0.000 1.137 41 L CA 0.286 54.907 54.840 -0.365 0.000 0.863 41 L CB -0.089 41.766 42.059 -0.341 0.000 0.985 41 L HN 0.214 nan 8.230 nan 0.000 0.451 42 A N 1.270 123.967 122.820 -0.205 0.000 1.896 42 A HA -0.104 4.216 4.320 0.000 0.000 0.213 42 A C 2.125 179.663 177.584 -0.075 0.000 1.306 42 A CA 0.774 52.773 52.037 -0.062 0.000 0.626 42 A CB -0.367 18.735 19.000 0.169 0.000 0.994 42 A HN 0.343 nan 8.150 nan 0.000 0.475 43 K N 0.788 121.079 120.400 -0.181 0.000 2.589 43 K HA -0.174 4.146 4.320 0.000 0.000 0.195 43 K C 1.340 177.842 176.600 -0.164 0.000 1.042 43 K CA 1.657 57.841 56.287 -0.170 0.000 0.940 43 K CB -0.304 31.990 32.500 -0.344 0.000 0.776 43 K HN 0.581 nan 8.250 nan 0.000 0.487 44 R N 0.193 120.581 120.500 -0.187 0.000 2.397 44 R HA 0.182 4.522 4.340 0.000 0.000 0.241 44 R C -0.160 176.082 176.300 -0.097 0.000 0.914 44 R CA -0.596 55.413 56.100 -0.152 0.000 1.071 44 R CB 0.187 30.369 30.300 -0.197 0.000 1.116 44 R HN -0.032 nan 8.270 nan 0.000 0.524 45 R N 1.229 121.684 120.500 -0.075 0.000 2.442 45 R HA 0.082 4.422 4.340 0.000 0.000 0.291 45 R C 0.571 176.887 176.300 0.026 0.000 1.069 45 R CA -0.349 55.714 56.100 -0.061 0.000 1.022 45 R CB 0.816 31.020 30.300 -0.159 0.000 0.976 45 R HN 0.038 nan 8.270 nan 0.000 0.443 46 R N 2.041 122.547 120.500 0.010 0.000 2.082 46 R HA -0.114 4.226 4.340 0.000 0.000 0.234 46 R C 0.979 177.334 176.300 0.092 0.000 1.136 46 R CA 2.179 58.300 56.100 0.035 0.000 0.935 46 R CB -0.555 29.755 30.300 0.016 0.000 0.842 46 R HN 1.031 nan 8.270 nan 0.000 0.430 47 G N -1.429 107.456 108.800 0.142 0.000 2.149 47 G HA2 -0.250 3.710 3.960 0.000 0.000 0.235 47 G HA3 -0.250 3.710 3.960 0.000 0.000 0.235 47 G C 0.457 175.427 174.900 0.117 0.000 1.018 47 G CA 0.807 46.044 45.100 0.228 0.000 0.728 47 G HN 0.530 nan 8.290 nan 0.000 0.508 48 T N -2.218 112.383 114.554 0.077 0.000 3.272 48 T HA 0.615 4.965 4.350 0.000 0.000 0.250 48 T C 1.186 175.913 174.700 0.045 0.000 1.082 48 T CA 0.977 63.105 62.100 0.047 0.000 0.968 48 T CB 0.666 69.552 68.868 0.029 0.000 1.015 48 T HN 1.677 nan 8.240 nan 0.000 0.563 49 A N 1.452 124.312 122.820 0.067 0.000 2.491 49 A HA 0.560 4.880 4.320 0.000 0.000 0.261 49 A C 0.558 178.168 177.584 0.044 0.000 1.101 49 A CA -0.385 51.687 52.037 0.059 0.000 0.772 49 A CB -0.035 19.015 19.000 0.085 0.000 1.043 49 A HN 0.510 nan 8.150 nan 0.000 0.501 50 S N 1.581 117.300 115.700 0.031 0.000 2.627 50 S HA 0.894 5.364 4.470 0.000 0.000 0.283 50 S C 0.100 174.710 174.600 0.017 0.000 1.127 50 S CA 0.291 58.504 58.200 0.021 0.000 0.863 50 S CB 1.632 64.839 63.200 0.011 0.000 1.121 50 S HN 1.628 nan 8.310 nan 0.000 0.479 51 T N 0.370 114.931 114.554 0.010 0.000 2.611 51 T HA 0.651 5.001 4.350 0.000 0.000 0.269 51 T C -1.519 173.174 174.700 -0.011 0.000 1.032 51 T CA -0.763 61.339 62.100 0.003 0.000 1.178 51 T CB 0.661 69.537 68.868 0.014 0.000 1.651 51 T HN 0.681 nan 8.240 nan 0.000 0.456 52 K N 0.414 120.802 120.400 -0.020 0.000 2.575 52 K HA 0.510 4.830 4.320 0.000 0.000 0.255 52 K C -1.194 175.381 176.600 -0.041 0.000 0.953 52 K CA -0.444 55.822 56.287 -0.036 0.000 0.840 52 K CB 2.334 34.799 32.500 -0.059 0.000 1.303 52 K HN 0.826 nan 8.250 nan 0.000 0.438 53 T N 0.248 114.778 114.554 -0.039 0.000 2.847 53 T HA 0.166 4.516 4.350 0.000 0.000 0.279 53 T C 1.263 175.931 174.700 -0.055 0.000 0.984 53 T CA -0.348 61.724 62.100 -0.048 0.000 0.988 53 T CB 0.712 69.555 68.868 -0.041 0.000 1.040 53 T HN 0.715 nan 8.240 nan 0.000 0.528 54 R N 0.830 121.297 120.500 -0.054 0.000 2.397 54 R HA 0.059 4.399 4.340 0.000 0.000 0.213 54 R C 1.360 177.637 176.300 -0.038 0.000 1.102 54 R CA 1.331 57.405 56.100 -0.042 0.000 1.040 54 R CB -0.556 29.724 30.300 -0.034 0.000 0.844 54 R HN 0.561 nan 8.270 nan 0.000 0.478 55 G N 0.109 108.884 108.800 -0.040 0.000 3.324 55 G HA2 0.060 4.020 3.960 0.000 0.000 0.251 55 G HA3 0.060 4.020 3.960 0.000 0.000 0.251 55 G C 0.474 175.350 174.900 -0.040 0.000 1.072 55 G CA -0.384 44.696 45.100 -0.033 0.000 0.787 55 G HN 0.404 nan 8.290 nan 0.000 0.537 56 E N -0.244 119.923 120.200 -0.055 0.000 2.541 56 E HA 0.162 4.512 4.350 0.000 0.000 0.219 56 E C 0.111 176.651 176.600 -0.099 0.000 0.922 56 E CA -0.215 56.148 56.400 -0.062 0.000 1.095 56 E CB 1.490 31.159 29.700 -0.052 0.000 1.112 56 E HN 0.109 nan 8.360 nan 0.000 0.516 57 V N 2.161 121.996 119.914 -0.131 0.000 2.740 57 V HA 0.000 4.120 4.120 0.000 0.000 0.303 57 V C 1.226 177.158 176.094 -0.270 0.000 1.054 57 V CA 0.584 62.734 62.300 -0.250 0.000 1.106 57 V CB 1.166 32.815 31.823 -0.290 0.000 0.957 57 V HN 0.288 nan 8.190 nan 0.000 0.486 58 A N 4.874 127.470 122.820 -0.373 0.000 2.215 58 A HA 0.063 4.383 4.320 0.000 0.000 0.208 58 A C 0.467 178.010 177.584 -0.068 0.000 1.296 58 A CA 0.323 52.229 52.037 -0.220 0.000 0.918 58 A CB -0.823 18.069 19.000 -0.180 0.000 0.806 58 A HN 0.772 nan 8.150 nan 0.000 0.490 59 Y N -1.307 118.955 120.300 -0.064 0.000 2.403 59 Y HA 0.382 4.932 4.550 0.000 0.000 0.323 59 Y C 1.266 177.121 175.900 -0.076 0.000 1.226 59 Y CA -0.808 57.243 58.100 -0.082 0.000 1.235 59 Y CB 1.014 39.405 38.460 -0.115 0.000 1.248 59 Y HN 0.195 nan 8.280 nan 0.000 0.489 60 S N 0.029 115.789 115.700 0.101 0.000 2.632 60 S HA 0.340 4.810 4.470 0.000 0.000 0.267 60 S C 1.101 175.693 174.600 -0.013 0.000 1.193 60 S CA 0.031 58.241 58.200 0.017 0.000 1.003 60 S CB 0.656 63.845 63.200 -0.018 0.000 1.073 60 S HN 0.899 nan 8.310 nan 0.000 0.553 61 G N -0.081 108.704 108.800 -0.025 0.000 2.939 61 G HA2 0.170 4.130 3.960 0.000 0.000 0.216 61 G HA3 0.170 4.130 3.960 0.000 0.000 0.216 61 G C 0.496 175.366 174.900 -0.049 0.000 1.125 61 G CA -0.319 44.761 45.100 -0.033 0.000 0.766 61 G HN 0.640 nan 8.290 nan 0.000 0.541 62 R N 0.563 121.031 120.500 -0.053 0.000 2.655 62 R HA 0.018 4.358 4.340 0.000 0.000 0.266 62 R C 0.126 176.379 176.300 -0.078 0.000 0.981 62 R CA 0.522 56.589 56.100 -0.055 0.000 1.098 62 R CB 0.313 30.578 30.300 -0.058 0.000 0.928 62 R HN 0.061 nan 8.270 nan 0.000 0.425 63 K N 3.413 123.777 120.400 -0.060 0.000 2.262 63 K HA 0.052 4.372 4.320 0.000 0.000 0.282 63 K C 1.251 177.787 176.600 -0.107 0.000 1.066 63 K CA -0.185 56.054 56.287 -0.080 0.000 0.901 63 K CB 0.642 33.122 32.500 -0.033 0.000 1.089 63 K HN 0.566 nan 8.250 nan 0.000 0.476 64 I N 4.690 125.116 120.570 -0.240 0.000 2.236 64 I HA -0.210 3.960 4.170 0.000 0.000 0.249 64 I C -0.212 175.824 176.117 -0.134 0.000 1.102 64 I CA 1.348 62.456 61.300 -0.320 0.000 1.365 64 I CB 0.240 37.866 38.000 -0.624 0.000 1.051 64 I HN 0.568 nan 8.210 nan 0.000 0.420 65 W N -1.508 119.827 121.300 0.060 0.000 3.248 65 W HA 0.346 5.006 4.660 -0.000 0.000 0.311 65 W C -2.824 173.715 176.519 0.033 0.000 1.258 65 W CA -2.499 54.873 57.345 0.046 0.000 1.191 65 W CB -1.088 28.406 29.460 0.057 0.000 1.389 65 W HN -0.353 nan 8.180 nan 0.000 0.561 66 P HA -0.131 nan 4.420 nan 0.000 0.259 66 P C 1.067 178.451 177.300 0.140 0.000 1.163 66 P CA 0.897 64.092 63.100 0.159 0.000 0.760 66 P CB 0.715 32.489 31.700 0.123 0.000 0.762 67 Q N 3.744 123.580 119.800 0.060 0.000 2.112 67 Q HA -0.194 4.146 4.340 0.000 0.000 0.206 67 Q C 0.400 176.378 176.000 -0.037 0.000 0.987 67 Q CA 1.710 57.525 55.803 0.020 0.000 0.858 67 Q CB 0.124 28.851 28.738 -0.018 0.000 0.905 67 Q HN 0.261 nan 8.270 nan 0.000 0.420 68 K N -0.516 119.798 120.400 -0.143 0.000 2.238 68 K HA 0.181 4.501 4.320 0.000 0.000 0.239 68 K C -0.886 175.512 176.600 -0.336 0.000 0.987 68 K CA -0.534 55.529 56.287 -0.374 0.000 0.857 68 K CB 1.043 33.080 32.500 -0.771 0.000 1.154 68 K HN 0.389 nan 8.250 nan 0.000 0.439 69 H N -0.737 118.343 119.070 0.016 0.000 2.604 69 H HA -0.166 4.390 4.556 -0.000 0.000 0.321 69 H C 0.317 175.637 175.328 -0.013 0.000 1.132 69 H CA 0.762 56.810 56.048 0.000 0.000 1.129 69 H CB -1.717 28.046 29.762 0.001 0.000 1.526 69 H HN 0.700 nan 8.280 nan 0.000 0.415 70 T N -4.724 109.851 114.554 0.036 0.000 3.019 70 T HA 0.405 4.755 4.350 0.000 0.000 0.247 70 T C 2.065 176.710 174.700 -0.091 0.000 0.992 70 T CA 0.378 62.453 62.100 -0.041 0.000 1.036 70 T CB 0.941 69.769 68.868 -0.067 0.000 1.063 70 T HN 0.933 nan 8.240 nan 0.000 0.476 71 G N 1.969 110.733 108.800 -0.060 0.000 2.213 71 G HA2 -0.198 3.762 3.960 0.000 0.000 0.236 71 G HA3 -0.198 3.762 3.960 0.000 0.000 0.236 71 G C 0.338 175.181 174.900 -0.095 0.000 0.991 71 G CA -0.271 44.789 45.100 -0.067 0.000 0.629 71 G HN 0.521 nan 8.290 nan 0.000 0.517 72 R N 0.554 120.963 120.500 -0.151 0.000 2.606 72 R HA 0.856 5.196 4.340 0.000 0.000 0.249 72 R C 0.855 177.173 176.300 0.030 0.000 1.127 72 R CA 0.144 56.153 56.100 -0.151 0.000 1.133 72 R CB 0.212 30.131 30.300 -0.635 0.000 1.243 72 R HN 0.580 nan 8.270 nan 0.000 0.558 73 A N 0.865 123.760 122.820 0.126 0.000 2.275 73 A HA 0.400 4.720 4.320 0.000 0.000 0.282 73 A C -0.199 177.360 177.584 -0.042 0.000 1.275 73 A CA -0.462 51.566 52.037 -0.014 0.000 0.842 73 A CB 0.222 19.148 19.000 -0.124 0.000 1.280 73 A HN 0.642 nan 8.150 nan 0.000 0.508 74 R N 0.334 120.676 120.500 -0.263 0.000 2.254 74 R HA 0.616 4.956 4.340 0.000 0.000 0.318 74 R C -1.192 174.797 176.300 -0.518 0.000 1.031 74 R CA -0.310 55.651 56.100 -0.230 0.000 0.905 74 R CB 0.526 30.750 30.300 -0.126 0.000 1.050 74 R HN 0.693 nan 8.270 nan 0.000 0.456 75 H N 1.021 120.035 119.070 -0.093 0.000 2.961 75 H HA 0.377 4.933 4.556 -0.000 0.000 0.371 75 H C 0.027 175.257 175.328 -0.163 0.000 1.190 75 H CA -0.534 55.406 56.048 -0.180 0.000 1.138 75 H CB 2.200 31.729 29.762 -0.388 0.000 1.816 75 H HN 0.800 nan 8.280 nan 0.000 0.551 76 G N 0.379 109.220 108.800 0.067 0.000 2.766 76 G HA2 0.067 4.027 3.960 0.000 0.000 0.206 76 G HA3 0.067 4.027 3.960 0.000 0.000 0.206 76 G C -0.187 174.652 174.900 -0.102 0.000 2.072 76 G CA -0.038 45.050 45.100 -0.020 0.000 0.798 76 G HN 0.662 nan 8.290 nan 0.000 0.703 77 D N 0.139 120.477 120.400 -0.104 0.000 2.272 77 D HA 0.229 4.869 4.640 0.000 0.000 0.247 77 D C 1.641 177.736 176.300 -0.342 0.000 0.990 77 D CA -0.731 53.153 54.000 -0.194 0.000 0.931 77 D CB 1.798 42.531 40.800 -0.112 0.000 1.195 77 D HN 0.409 nan 8.370 nan 0.000 0.477 78 I N -1.304 118.928 120.570 -0.562 0.000 2.567 78 I HA 0.034 4.204 4.170 0.000 0.000 0.257 78 I C 1.790 177.648 176.117 -0.431 0.000 1.184 78 I CA 0.970 61.705 61.300 -0.942 0.000 1.451 78 I CB -0.529 36.887 38.000 -0.974 0.000 1.089 78 I HN 0.428 nan 8.210 nan 0.000 0.441 79 G N 1.214 109.964 108.800 -0.083 0.000 3.279 79 G HA2 0.475 4.435 3.960 0.000 0.000 0.230 79 G HA3 0.475 4.435 3.960 0.000 0.000 0.230 79 G C 0.639 175.564 174.900 0.041 0.000 1.230 79 G CA 0.212 45.387 45.100 0.124 0.000 0.891 79 G HN 0.526 nan 8.290 nan 0.000 0.518 80 A N 1.111 123.955 122.820 0.038 0.000 2.313 80 A HA 0.585 4.905 4.320 0.000 0.000 0.261 80 A C -0.164 177.470 177.584 0.084 0.000 1.090 80 A CA -1.013 51.070 52.037 0.077 0.000 0.807 80 A CB 1.005 20.095 19.000 0.149 0.000 1.055 80 A HN 0.137 nan 8.150 nan 0.000 0.492 81 P HA -0.119 nan 4.420 nan 0.000 0.215 81 P C 1.042 178.366 177.300 0.040 0.000 1.153 81 P CA 1.439 64.545 63.100 0.009 0.000 0.853 81 P CB -0.447 31.226 31.700 -0.045 0.000 0.788 82 I N -4.279 116.317 120.570 0.043 0.000 3.233 82 I HA 0.201 4.371 4.170 0.000 0.000 0.231 82 I C 0.163 176.341 176.117 0.103 0.000 1.255 82 I CA -0.615 60.694 61.300 0.014 0.000 0.809 82 I CB -0.657 37.310 38.000 -0.054 0.000 1.688 82 I HN -0.111 nan 8.210 nan 0.000 0.910 83 F N -0.715 119.190 119.950 -0.074 0.000 2.132 83 F HA -0.199 4.328 4.527 0.000 0.000 0.497 83 F C 0.828 176.606 175.800 -0.038 0.000 1.263 83 F CA 0.111 58.053 58.000 -0.096 0.000 1.599 83 F CB -0.542 38.370 39.000 -0.146 0.000 2.555 83 F HN 0.402 nan 8.300 nan 0.000 0.725 84 V N 3.657 123.710 119.914 0.231 0.000 2.284 84 V HA -0.207 3.913 4.120 0.000 0.000 0.213 84 V C 1.862 178.038 176.094 0.137 0.000 0.958 84 V CA 1.720 64.104 62.300 0.140 0.000 1.018 84 V CB -0.755 31.136 31.823 0.113 0.000 0.661 84 V HN 1.102 nan 8.190 nan 0.000 0.482 85 G N -0.115 108.761 108.800 0.127 0.000 2.138 85 G HA2 0.399 4.359 3.960 0.000 0.000 0.263 85 G HA3 0.399 4.359 3.960 0.000 0.000 0.263 85 G C 0.106 175.127 174.900 0.201 0.000 1.103 85 G CA 0.728 45.918 45.100 0.149 0.000 1.014 85 G HN 1.145 nan 8.290 nan 0.000 0.418 86 G N 0.989 109.870 108.800 0.135 0.000 2.500 86 G HA2 0.735 4.695 3.960 0.000 0.000 0.299 86 G HA3 0.735 4.695 3.960 0.000 0.000 0.299 86 G C -0.005 174.905 174.900 0.016 0.000 1.242 86 G CA 0.047 45.216 45.100 0.116 0.000 0.859 86 G HN 1.032 nan 8.290 nan 0.000 0.481 87 G N -1.555 107.251 108.800 0.010 0.000 2.522 87 G HA2 0.594 4.554 3.960 0.000 0.000 0.304 87 G HA3 0.594 4.554 3.960 0.000 0.000 0.304 87 G C -0.942 173.944 174.900 -0.024 0.000 1.210 87 G CA -0.209 44.874 45.100 -0.028 0.000 0.960 87 G HN 1.299 nan 8.290 nan 0.000 0.497 88 V N 0.960 120.852 119.914 -0.037 0.000 2.417 88 V HA 0.255 4.375 4.120 0.000 0.000 0.291 88 V C 1.153 177.200 176.094 -0.079 0.000 1.024 88 V CA -0.443 61.837 62.300 -0.033 0.000 0.861 88 V CB 1.383 33.201 31.823 -0.008 0.000 0.985 88 V HN 0.571 nan 8.190 nan 0.000 0.436 89 V N 6.615 126.460 119.914 -0.115 0.000 2.214 89 V HA -0.161 3.959 4.120 0.000 0.000 0.247 89 V C 1.256 177.107 176.094 -0.404 0.000 1.051 89 V CA 2.428 64.547 62.300 -0.302 0.000 1.003 89 V CB -0.520 31.132 31.823 -0.286 0.000 0.635 89 V HN 0.852 nan 8.190 nan 0.000 0.447 90 F N 0.072 120.029 119.950 0.010 0.000 2.764 90 F HA 0.531 5.058 4.527 0.000 0.000 0.310 90 F C 1.301 177.107 175.800 0.009 0.000 1.124 90 F CA -0.513 57.492 58.000 0.008 0.000 1.252 90 F CB -0.578 38.428 39.000 0.009 0.000 1.010 90 F HN 0.149 nan 8.300 nan 0.000 0.518 91 G N 1.666 110.553 108.800 0.146 0.000 3.077 91 G HA2 0.074 4.034 3.960 0.000 0.000 0.259 91 G HA3 0.074 4.034 3.960 0.000 0.000 0.259 91 G C -2.298 172.660 174.900 0.097 0.000 1.268 91 G CA -0.514 44.645 45.100 0.098 0.000 0.944 91 G HN 0.043 nan 8.290 nan 0.000 0.632 92 P HA 0.370 nan 4.420 nan 0.000 0.276 92 P C -0.479 176.850 177.300 0.048 0.000 1.261 92 P CA -0.267 62.872 63.100 0.065 0.000 0.800 92 P CB 0.778 32.518 31.700 0.066 0.000 1.066 93 K N 0.302 120.724 120.400 0.036 0.000 2.542 93 K HA 0.358 4.678 4.320 0.000 0.000 0.259 93 K C -2.866 173.738 176.600 0.006 0.000 0.932 93 K CA -2.193 54.106 56.287 0.019 0.000 0.820 93 K CB 1.051 33.560 32.500 0.014 0.000 1.345 93 K HN 0.139 nan 8.250 nan 0.000 0.432 94 P HA -0.038 nan 4.420 nan 0.000 0.255 94 P C -0.503 176.772 177.300 -0.042 0.000 1.173 94 P CA 0.460 63.560 63.100 -0.000 0.000 0.780 94 P CB 0.074 31.775 31.700 0.001 0.000 0.758 95 R N 2.125 122.570 120.500 -0.092 0.000 2.629 95 R HA 0.278 4.618 4.340 0.000 0.000 0.275 95 R C -1.025 175.050 176.300 -0.374 0.000 1.719 95 R CA -0.827 55.142 56.100 -0.218 0.000 1.472 95 R CB -0.017 30.122 30.300 -0.269 0.000 1.237 95 R HN 0.171 nan 8.270 nan 0.000 0.589 96 D N 2.215 122.510 120.400 -0.175 0.000 3.988 96 D HA -0.234 4.406 4.640 0.000 0.000 0.201 96 D C -0.243 175.962 176.300 -0.158 0.000 1.147 96 D CA 0.906 54.849 54.000 -0.096 0.000 0.749 96 D CB 0.327 41.105 40.800 -0.036 0.000 1.190 96 D HN 0.560 nan 8.370 nan 0.000 0.621 97 Y N 2.090 122.408 120.300 0.031 0.000 2.517 97 Y HA 0.022 4.572 4.550 -0.000 0.000 0.281 97 Y C 1.920 177.903 175.900 0.139 0.000 1.125 97 Y CA 0.429 58.564 58.100 0.058 0.000 1.283 97 Y CB -0.310 38.172 38.460 0.036 0.000 1.042 97 Y HN 0.406 nan 8.280 nan 0.000 0.547 98 S N 0.919 116.763 115.700 0.241 0.000 2.614 98 S HA 0.118 4.588 4.470 0.000 0.000 0.251 98 S C -0.701 174.137 174.600 0.397 0.000 1.388 98 S CA 0.113 58.444 58.200 0.218 0.000 0.973 98 S CB 0.102 63.352 63.200 0.084 0.000 0.926 98 S HN 0.425 nan 8.310 nan 0.000 0.580 99 Y N -4.584 115.816 120.300 0.166 0.000 2.575 99 Y HA 0.423 4.973 4.550 -0.000 0.000 0.346 99 Y C -0.884 175.155 175.900 0.231 0.000 1.260 99 Y CA -1.104 57.091 58.100 0.158 0.000 1.317 99 Y CB -0.061 38.471 38.460 0.121 0.000 1.352 99 Y HN 0.675 nan 8.280 nan 0.000 0.492 100 T N 4.346 118.980 114.554 0.133 0.000 2.919 100 T HA 0.464 4.814 4.350 0.000 0.000 0.302 100 T C -0.843 173.729 174.700 -0.213 0.000 1.031 100 T CA 0.056 62.135 62.100 -0.035 0.000 1.127 100 T CB 0.690 69.552 68.868 -0.011 0.000 0.952 100 T HN 0.687 nan 8.240 nan 0.000 0.540 101 L N 5.670 126.550 121.223 -0.572 0.000 2.362 101 L HA 0.544 4.884 4.340 0.000 0.000 0.271 101 L C -2.616 173.940 176.870 -0.524 0.000 1.002 101 L CA -2.533 51.888 54.840 -0.699 0.000 0.818 101 L CB 1.527 42.710 42.059 -1.460 0.000 1.298 101 L HN 0.329 nan 8.230 nan 0.000 0.420 102 P HA 0.019 nan 4.420 nan 0.000 0.255 102 P C -0.154 176.975 177.300 -0.285 0.000 1.173 102 P CA 0.404 63.357 63.100 -0.244 0.000 0.780 102 P CB 0.213 31.809 31.700 -0.172 0.000 0.758 103 K N 2.965 123.226 120.400 -0.232 0.000 2.293 103 K HA -0.220 4.100 4.320 0.000 0.000 0.204 103 K C 1.463 177.960 176.600 -0.173 0.000 1.045 103 K CA 1.342 57.508 56.287 -0.203 0.000 0.933 103 K CB -0.075 32.344 32.500 -0.134 0.000 0.736 103 K HN 0.476 nan 8.250 nan 0.000 0.463 104 K N 0.565 120.873 120.400 -0.153 0.000 2.007 104 K HA -0.048 4.272 4.320 0.000 0.000 0.206 104 K C 2.061 178.582 176.600 -0.132 0.000 1.047 104 K CA 1.012 57.227 56.287 -0.121 0.000 0.937 104 K CB -0.146 32.298 32.500 -0.093 0.000 0.718 104 K HN -0.080 nan 8.250 nan 0.000 0.438 105 V N 2.157 121.975 119.914 -0.159 0.000 2.688 105 V HA -0.206 3.914 4.120 0.000 0.000 0.256 105 V C 1.789 177.774 176.094 -0.181 0.000 1.084 105 V CA 1.536 63.740 62.300 -0.159 0.000 1.103 105 V CB -0.647 31.061 31.823 -0.191 0.000 0.688 105 V HN 0.280 nan 8.190 nan 0.000 0.480 106 R N -0.498 119.861 120.500 -0.235 0.000 2.320 106 R HA 0.073 4.413 4.340 0.000 0.000 0.211 106 R C 1.497 177.727 176.300 -0.116 0.000 0.931 106 R CA 0.246 56.222 56.100 -0.207 0.000 1.071 106 R CB 0.098 30.207 30.300 -0.319 0.000 1.025 106 R HN 0.379 nan 8.270 nan 0.000 0.495 107 K N 0.354 120.685 120.400 -0.116 0.000 2.431 107 K HA 0.165 4.485 4.320 0.000 0.000 0.213 107 K C 1.510 178.064 176.600 -0.078 0.000 1.258 107 K CA 0.170 56.389 56.287 -0.113 0.000 0.845 107 K CB -0.073 32.353 32.500 -0.123 0.000 1.498 107 K HN -0.162 nan 8.250 nan 0.000 0.451 108 K N 1.091 121.453 120.400 -0.063 0.000 2.366 108 K HA -0.089 4.231 4.320 0.000 0.000 0.202 108 K C 1.770 178.365 176.600 -0.008 0.000 1.045 108 K CA 1.451 57.721 56.287 -0.029 0.000 0.934 108 K CB -0.283 32.200 32.500 -0.027 0.000 0.746 108 K HN 0.380 nan 8.250 nan 0.000 0.470 109 G N 0.409 109.196 108.800 -0.020 0.000 2.762 109 G HA2 -0.060 3.900 3.960 0.000 0.000 0.209 109 G HA3 -0.060 3.900 3.960 0.000 0.000 0.209 109 G C 1.310 176.229 174.900 0.032 0.000 1.134 109 G CA -0.347 44.758 45.100 0.008 0.000 0.781 109 G HN 0.128 nan 8.290 nan 0.000 0.528 110 L N 1.169 122.395 121.223 0.004 0.000 2.072 110 L HA 0.197 4.537 4.340 0.000 0.000 0.205 110 L C 2.718 179.630 176.870 0.071 0.000 1.079 110 L CA 2.059 56.908 54.840 0.015 0.000 0.752 110 L CB -0.855 41.154 42.059 -0.082 0.000 0.906 110 L HN 0.239 nan 8.230 nan 0.000 0.436 111 A N 0.142 122.991 122.820 0.048 0.000 1.855 111 A HA -0.272 4.048 4.320 0.000 0.000 0.215 111 A C 2.301 179.977 177.584 0.153 0.000 1.191 111 A CA 1.823 53.949 52.037 0.149 0.000 0.613 111 A CB -0.729 18.325 19.000 0.090 0.000 0.829 111 A HN 0.487 nan 8.150 nan 0.000 0.442 112 M N -0.568 119.092 119.600 0.100 0.000 2.419 112 M HA -0.232 4.248 4.480 0.000 0.000 0.260 112 M C 1.992 178.356 176.300 0.108 0.000 1.073 112 M CA 1.232 56.589 55.300 0.095 0.000 1.056 112 M CB -0.249 32.395 32.600 0.074 0.000 1.394 112 M HN 0.558 nan 8.290 nan 0.000 0.444 113 A N -0.771 122.124 122.820 0.124 0.000 1.865 113 A HA -0.060 4.260 4.320 0.000 0.000 0.216 113 A C 1.864 179.533 177.584 0.142 0.000 1.315 113 A CA 1.108 53.222 52.037 0.129 0.000 0.605 113 A CB -1.070 18.012 19.000 0.135 0.000 0.984 113 A HN 0.234 nan 8.150 nan 0.000 0.470 114 V N 0.581 120.610 119.914 0.192 0.000 2.250 114 V HA -0.357 3.763 4.120 0.000 0.000 0.250 114 V C 3.085 179.261 176.094 0.137 0.000 1.060 114 V CA 2.469 64.874 62.300 0.174 0.000 1.030 114 V CB -1.575 30.379 31.823 0.219 0.000 0.643 114 V HN 0.665 nan 8.190 nan 0.000 0.445 115 A N 0.292 123.208 122.820 0.160 0.000 1.884 115 A HA -0.390 3.930 4.320 0.000 0.000 0.219 115 A C 2.076 179.718 177.584 0.097 0.000 1.197 115 A CA 2.681 54.795 52.037 0.128 0.000 0.637 115 A CB -0.960 18.118 19.000 0.130 0.000 0.827 115 A HN 0.677 nan 8.150 nan 0.000 0.450 116 D N -1.582 118.874 120.400 0.094 0.000 2.219 116 D HA -0.154 4.486 4.640 0.000 0.000 0.205 116 D C 1.979 178.320 176.300 0.069 0.000 0.970 116 D CA 1.108 55.154 54.000 0.077 0.000 0.851 116 D CB -0.073 40.774 40.800 0.078 0.000 0.943 116 D HN 0.227 nan 8.370 nan 0.000 0.488 117 R N -0.054 120.491 120.500 0.076 0.000 2.237 117 R HA 0.180 4.520 4.340 0.000 0.000 0.219 117 R C 1.694 178.028 176.300 0.055 0.000 1.080 117 R CA 1.113 57.253 56.100 0.067 0.000 0.995 117 R CB -0.642 29.704 30.300 0.077 0.000 0.875 117 R HN 0.252 nan 8.270 nan 0.000 0.462 118 A N -0.091 122.764 122.820 0.058 0.000 1.843 118 A HA -0.037 4.283 4.320 0.000 0.000 0.213 118 A C 2.032 179.637 177.584 0.035 0.000 1.202 118 A CA 0.968 53.031 52.037 0.044 0.000 0.607 118 A CB -0.514 18.517 19.000 0.051 0.000 0.847 118 A HN 0.294 nan 8.150 nan 0.000 0.445 119 R N -0.085 120.440 120.500 0.040 0.000 2.371 119 R HA -0.146 4.194 4.340 0.000 0.000 0.226 119 R C 0.909 177.225 176.300 0.027 0.000 1.132 119 R CA 1.346 57.466 56.100 0.033 0.000 1.027 119 R CB -0.065 30.258 30.300 0.038 0.000 0.848 119 R HN 0.505 nan 8.270 nan 0.000 0.479 120 E N -1.328 118.890 120.200 0.029 0.000 2.318 120 E HA 0.036 4.386 4.350 0.000 0.000 0.193 120 E C 1.401 178.010 176.600 0.016 0.000 0.998 120 E CA 0.876 57.290 56.400 0.024 0.000 0.859 120 E CB 0.437 30.154 29.700 0.029 0.000 0.812 120 E HN 0.558 nan 8.360 nan 0.000 0.492 121 G N 1.608 110.417 108.800 0.016 0.000 2.268 121 G HA2 -0.328 3.632 3.960 0.000 0.000 0.240 121 G HA3 -0.328 3.632 3.960 0.000 0.000 0.240 121 G C 1.174 176.079 174.900 0.009 0.000 1.010 121 G CA 0.532 45.637 45.100 0.007 0.000 0.618 121 G HN 0.175 nan 8.290 nan 0.000 0.516 122 K N 0.122 120.532 120.400 0.017 0.000 2.633 122 K HA 0.279 4.599 4.320 0.000 0.000 0.193 122 K C 1.072 177.691 176.600 0.033 0.000 1.033 122 K CA 0.330 56.631 56.287 0.024 0.000 0.980 122 K CB -0.345 32.173 32.500 0.030 0.000 0.800 122 K HN 0.628 nan 8.250 nan 0.000 0.493 123 L N 0.241 121.480 121.223 0.027 0.000 2.395 123 L HA 0.530 4.870 4.340 0.000 0.000 0.269 123 L C -0.651 176.227 176.870 0.014 0.000 1.133 123 L CA -0.368 54.489 54.840 0.028 0.000 0.812 123 L CB 0.653 42.725 42.059 0.021 0.000 1.125 123 L HN 0.043 nan 8.230 nan 0.000 0.452 124 L N 4.545 125.779 121.223 0.019 0.000 2.921 124 L HA 0.632 4.972 4.340 0.000 0.000 0.261 124 L C -1.909 174.978 176.870 0.029 0.000 0.984 124 L CA -0.468 54.379 54.840 0.010 0.000 0.951 124 L CB 1.628 43.701 42.059 0.024 0.000 1.495 124 L HN 0.761 nan 8.230 nan 0.000 0.414 125 L N 1.403 122.637 121.223 0.018 0.000 2.510 125 L HA 1.045 5.385 4.340 0.000 0.000 0.252 125 L C -0.887 176.024 176.870 0.069 0.000 1.091 125 L CA -0.775 54.096 54.840 0.051 0.000 0.888 125 L CB 1.485 43.522 42.059 -0.037 0.000 1.507 125 L HN 0.718 nan 8.230 nan 0.000 0.407 126 V N -2.868 117.093 119.914 0.079 0.000 3.076 126 V HA 0.786 4.906 4.120 0.000 0.000 0.311 126 V C -0.397 175.672 176.094 -0.042 0.000 1.346 126 V CA 0.396 62.693 62.300 -0.006 0.000 1.056 126 V CB 1.969 33.747 31.823 -0.076 0.000 1.093 126 V HN 1.117 nan 8.190 nan 0.000 0.468 127 E N 0.599 120.681 120.200 -0.198 0.000 3.091 127 E HA 0.439 4.789 4.350 0.000 0.000 0.264 127 E C 0.526 176.979 176.600 -0.245 0.000 1.170 127 E CA 0.727 57.060 56.400 -0.112 0.000 1.898 127 E CB -0.052 29.653 29.700 0.008 0.000 2.460 127 E HN 1.513 nan 8.360 nan 0.000 1.009 128 A N 0.807 123.450 122.820 -0.295 0.000 2.340 128 A HA 0.631 4.951 4.320 0.000 0.000 0.268 128 A C -1.022 176.174 177.584 -0.647 0.000 1.100 128 A CA -0.104 51.778 52.037 -0.258 0.000 0.803 128 A CB 0.017 18.965 19.000 -0.086 0.000 1.043 128 A HN 0.187 nan 8.150 nan 0.000 0.488 129 F N 1.316 121.088 119.950 -0.296 0.000 2.771 129 F HA 0.445 4.972 4.527 0.000 0.000 0.365 129 F C 1.018 176.587 175.800 -0.385 0.000 1.169 129 F CA -0.192 57.426 58.000 -0.636 0.000 1.093 129 F CB 1.546 40.236 39.000 -0.517 0.000 1.363 129 F HN 0.680 nan 8.300 nan 0.000 0.496 130 A N 2.136 124.854 122.820 -0.170 0.000 2.248 130 A HA 0.315 4.635 4.320 0.000 0.000 0.210 130 A C 1.339 178.980 177.584 0.096 0.000 1.174 130 A CA 0.961 53.060 52.037 0.104 0.000 0.750 130 A CB -0.660 18.549 19.000 0.348 0.000 0.780 130 A HN 0.730 nan 8.150 nan 0.000 0.478 131 G N -0.471 108.339 108.800 0.015 0.000 3.749 131 G HA2 0.474 4.434 3.960 0.000 0.000 0.339 131 G HA3 0.474 4.434 3.960 0.000 0.000 0.339 131 G C -0.304 174.583 174.900 -0.022 0.000 1.513 131 G CA 0.103 45.243 45.100 0.067 0.000 1.035 131 G HN 0.210 nan 8.290 nan 0.000 0.480 132 V N 2.201 122.102 119.914 -0.021 0.000 4.735 132 V HA 0.423 4.543 4.120 0.000 0.000 0.274 132 V C 1.483 177.545 176.094 -0.052 0.000 1.331 132 V CA -0.201 62.061 62.300 -0.063 0.000 0.760 132 V CB 0.511 32.314 31.823 -0.033 0.000 1.280 132 V HN 0.855 nan 8.190 nan 0.000 0.416 133 N N 0.212 118.882 118.700 -0.050 0.000 2.620 133 N HA -0.214 4.526 4.740 0.000 0.000 0.247 133 N C 0.629 176.111 175.510 -0.048 0.000 1.183 133 N CA 0.468 53.494 53.050 -0.040 0.000 0.768 133 N CB -1.149 37.328 38.487 -0.018 0.000 1.158 133 N HN 1.451 nan 8.380 nan 0.000 0.569 134 G N 0.801 109.555 108.800 -0.075 0.000 2.222 134 G HA2 -0.228 3.732 3.960 0.000 0.000 0.234 134 G HA3 -0.228 3.732 3.960 0.000 0.000 0.234 134 G C -0.359 174.513 174.900 -0.046 0.000 0.698 134 G CA 1.020 46.069 45.100 -0.084 0.000 1.094 134 G HN 0.478 nan 8.290 nan 0.000 0.316 135 K N 1.019 121.409 120.400 -0.016 0.000 2.523 135 K HA 0.650 4.970 4.320 0.000 0.000 0.257 135 K C 1.435 178.067 176.600 0.054 0.000 0.932 135 K CA -0.038 56.255 56.287 0.011 0.000 0.812 135 K CB 0.689 33.201 32.500 0.020 0.000 1.326 135 K HN 0.092 nan 8.250 nan 0.000 0.433 136 T N 2.066 116.651 114.554 0.050 0.000 2.653 136 T HA -0.180 4.170 4.350 0.000 0.000 0.268 136 T C 1.045 175.824 174.700 0.133 0.000 1.035 136 T CA 1.689 63.844 62.100 0.091 0.000 1.154 136 T CB -0.101 68.799 68.868 0.053 0.000 0.862 136 T HN 0.529 nan 8.240 nan 0.000 0.441 137 K N 0.640 121.095 120.400 0.091 0.000 2.155 137 K HA -0.009 4.311 4.320 0.000 0.000 0.203 137 K C 2.485 179.151 176.600 0.111 0.000 1.052 137 K CA 0.758 57.097 56.287 0.086 0.000 0.948 137 K CB -0.035 32.502 32.500 0.061 0.000 0.728 137 K HN 0.384 nan 8.250 nan 0.000 0.448 138 E N 0.013 120.284 120.200 0.119 0.000 2.160 138 E HA -0.211 4.139 4.350 0.000 0.000 0.195 138 E C 1.660 178.402 176.600 0.235 0.000 0.991 138 E CA 1.138 57.620 56.400 0.138 0.000 0.810 138 E CB -0.048 29.707 29.700 0.091 0.000 0.742 138 E HN 0.272 nan 8.360 nan 0.000 0.466 139 F N 0.550 120.556 119.950 0.094 0.000 2.383 139 F HA 0.023 4.550 4.527 0.000 0.000 0.287 139 F C 2.020 177.946 175.800 0.209 0.000 1.069 139 F CA 0.113 58.211 58.000 0.164 0.000 1.402 139 F CB -0.301 38.730 39.000 0.051 0.000 1.116 139 F HN -0.097 nan 8.300 nan 0.000 0.549 140 L N 1.249 122.447 121.223 -0.041 0.000 1.990 140 L HA -0.110 4.230 4.340 0.000 0.000 0.213 140 L C 2.476 179.298 176.870 -0.081 0.000 1.072 140 L CA 2.380 57.147 54.840 -0.120 0.000 0.755 140 L CB -1.404 40.670 42.059 0.025 0.000 0.889 140 L HN 0.202 nan 8.230 nan 0.000 0.432 141 A N -1.126 121.703 122.820 0.016 0.000 1.834 141 A HA -0.322 3.998 4.320 0.000 0.000 0.216 141 A C 2.171 179.771 177.584 0.026 0.000 1.203 141 A CA 1.913 53.971 52.037 0.035 0.000 0.621 141 A CB -1.833 17.214 19.000 0.078 0.000 0.841 141 A HN 0.742 nan 8.150 nan 0.000 0.446 142 W N 0.834 122.094 121.300 -0.067 0.000 2.321 142 W HA -0.201 4.459 4.660 -0.000 0.000 0.285 142 W C 2.266 178.712 176.519 -0.123 0.000 1.213 142 W CA 2.148 59.463 57.345 -0.049 0.000 1.205 142 W CB -0.065 29.427 29.460 0.052 0.000 1.134 142 W HN 0.411 nan 8.180 nan 0.000 0.549 143 A N 0.149 122.825 122.820 -0.240 0.000 1.898 143 A HA -0.210 4.111 4.320 0.000 0.000 0.216 143 A C 2.009 179.419 177.584 -0.291 0.000 1.181 143 A CA 1.751 53.553 52.037 -0.392 0.000 0.620 143 A CB -0.881 17.848 19.000 -0.451 0.000 0.819 143 A HN 0.343 nan 8.150 nan 0.000 0.442 144 K N -0.451 119.837 120.400 -0.187 0.000 2.442 144 K HA -0.117 4.203 4.320 0.000 0.000 0.198 144 K C 1.305 177.779 176.600 -0.210 0.000 1.044 144 K CA 1.137 57.340 56.287 -0.140 0.000 0.948 144 K CB 0.038 32.491 32.500 -0.078 0.000 0.762 144 K HN 0.444 nan 8.250 nan 0.000 0.472 145 E N -0.622 119.370 120.200 -0.346 0.000 2.216 145 E HA -0.019 4.331 4.350 0.000 0.000 0.192 145 E C 1.472 177.785 176.600 -0.478 0.000 0.973 145 E CA 0.696 56.856 56.400 -0.400 0.000 0.851 145 E CB 0.349 29.755 29.700 -0.490 0.000 0.804 145 E HN 0.336 nan 8.360 nan 0.000 0.477 146 A N 0.243 122.678 122.820 -0.641 0.000 2.238 146 A HA 0.358 4.678 4.320 0.000 0.000 0.210 146 A C 1.385 178.802 177.584 -0.278 0.000 1.179 146 A CA 0.869 52.590 52.037 -0.527 0.000 0.827 146 A CB 0.138 18.689 19.000 -0.748 0.000 0.856 146 A HN 0.221 nan 8.150 nan 0.000 0.488 147 G N -0.711 107.954 108.800 -0.224 0.000 2.215 147 G HA2 -0.125 3.835 3.960 0.000 0.000 0.198 147 G HA3 -0.125 3.835 3.960 0.000 0.000 0.198 147 G C -0.102 174.744 174.900 -0.091 0.000 1.047 147 G CA -0.004 45.013 45.100 -0.138 0.000 0.747 147 G HN 0.477 nan 8.290 nan 0.000 0.495 148 L N 1.236 122.418 121.223 -0.069 0.000 2.843 148 L HA 0.283 4.623 4.340 0.000 0.000 0.234 148 L C 1.243 178.061 176.870 -0.087 0.000 1.264 148 L CA -0.253 54.608 54.840 0.035 0.000 1.052 148 L CB 0.478 42.708 42.059 0.285 0.000 1.372 148 L HN 0.273 nan 8.230 nan 0.000 0.466 149 D N -0.111 120.173 120.400 -0.193 0.000 2.389 149 D HA -0.132 4.508 4.640 0.000 0.000 0.221 149 D C 1.557 177.527 176.300 -0.550 0.000 0.974 149 D CA 0.925 54.775 54.000 -0.251 0.000 0.923 149 D CB 0.001 40.683 40.800 -0.197 0.000 0.892 149 D HN 0.486 nan 8.370 nan 0.000 0.518 150 G N -0.888 107.276 108.800 -1.060 0.000 2.136 150 G HA2 -0.337 3.623 3.960 0.000 0.000 0.242 150 G HA3 -0.337 3.623 3.960 0.000 0.000 0.242 150 G C 1.129 175.314 174.900 -1.193 0.000 0.989 150 G CA 0.434 44.152 45.100 -2.303 0.000 0.682 150 G HN 0.360 nan 8.290 nan 0.000 0.522 151 S N -0.191 115.142 115.700 -0.613 0.000 2.496 151 S HA 0.198 4.668 4.470 0.000 0.000 0.224 151 S C 0.840 175.296 174.600 -0.241 0.000 0.996 151 S CA 1.088 59.080 58.200 -0.347 0.000 0.927 151 S CB 0.225 63.291 63.200 -0.224 0.000 0.774 151 S HN 0.780 nan 8.310 nan 0.000 0.524 152 E N 1.092 121.156 120.200 -0.227 0.000 2.277 152 E HA 0.419 4.769 4.350 0.000 0.000 0.266 152 E C -0.877 175.755 176.600 0.053 0.000 0.901 152 E CA -0.658 55.703 56.400 -0.065 0.000 0.782 152 E CB 1.635 31.323 29.700 -0.020 0.000 1.228 152 E HN 0.159 nan 8.360 nan 0.000 0.424 153 S N 0.610 116.381 115.700 0.119 0.000 2.489 153 S HA 0.491 4.961 4.470 0.000 0.000 0.277 153 S C -0.128 174.596 174.600 0.207 0.000 1.230 153 S CA -0.708 57.629 58.200 0.228 0.000 1.053 153 S CB 0.631 63.923 63.200 0.153 0.000 0.955 153 S HN 0.251 nan 8.310 nan 0.000 0.488 154 V N 3.487 123.569 119.914 0.279 0.000 2.864 154 V HA 0.547 4.667 4.120 0.000 0.000 0.314 154 V C -0.424 175.767 176.094 0.162 0.000 1.073 154 V CA -1.051 61.379 62.300 0.217 0.000 0.956 154 V CB 1.768 33.759 31.823 0.279 0.000 1.023 154 V HN 0.914 nan 8.190 nan 0.000 0.435 155 L N 3.864 125.164 121.223 0.128 0.000 2.275 155 L HA 0.670 5.010 4.340 0.000 0.000 0.288 155 L C -0.849 176.091 176.870 0.117 0.000 1.046 155 L CA -0.087 54.810 54.840 0.096 0.000 0.805 155 L CB 1.212 43.317 42.059 0.077 0.000 1.193 155 L HN 0.631 nan 8.230 nan 0.000 0.426 156 L N 6.919 128.192 121.223 0.083 0.000 2.305 156 L HA 0.714 5.054 4.340 0.000 0.000 0.284 156 L C -1.020 175.881 176.870 0.053 0.000 1.013 156 L CA -0.426 54.467 54.840 0.088 0.000 0.819 156 L CB 1.732 43.802 42.059 0.017 0.000 1.227 156 L HN 0.499 nan 8.230 nan 0.000 0.417 157 V N 1.682 121.651 119.914 0.093 0.000 2.525 157 V HA 0.921 5.041 4.120 0.000 0.000 0.299 157 V C -0.579 175.570 176.094 0.092 0.000 1.034 157 V CA -0.116 62.231 62.300 0.077 0.000 0.863 157 V CB 1.401 33.285 31.823 0.102 0.000 0.999 157 V HN 0.897 nan 8.190 nan 0.000 0.423 158 T N 3.119 117.699 114.554 0.042 0.000 4.045 158 T HA 0.430 4.780 4.350 0.000 0.000 0.399 158 T C 0.631 175.323 174.700 -0.014 0.000 1.270 158 T CA 0.185 62.311 62.100 0.043 0.000 1.126 158 T CB 0.958 69.864 68.868 0.063 0.000 1.272 158 T HN 1.639 nan 8.240 nan 0.000 0.472 159 G N 3.356 112.158 108.800 0.004 0.000 3.327 159 G HA2 0.066 4.026 3.960 0.000 0.000 0.218 159 G HA3 0.066 4.026 3.960 0.000 0.000 0.218 159 G C 0.323 175.195 174.900 -0.048 0.000 1.261 159 G CA -0.174 44.915 45.100 -0.019 0.000 1.438 159 G HN 0.774 nan 8.290 nan 0.000 0.530 160 N N 0.044 118.691 118.700 -0.089 0.000 2.527 160 N HA 0.158 4.898 4.740 0.000 0.000 0.236 160 N C 1.155 176.563 175.510 -0.170 0.000 0.999 160 N CA -0.418 52.547 53.050 -0.142 0.000 0.935 160 N CB 0.708 39.056 38.487 -0.230 0.000 1.132 160 N HN 0.308 nan 8.380 nan 0.000 0.511 161 E N 2.408 122.531 120.200 -0.129 0.000 2.049 161 E HA -0.266 4.084 4.350 0.000 0.000 0.198 161 E C 1.432 177.932 176.600 -0.167 0.000 1.007 161 E CA 1.300 57.625 56.400 -0.125 0.000 0.809 161 E CB -0.038 29.606 29.700 -0.092 0.000 0.749 161 E HN 0.537 nan 8.360 nan 0.000 0.450 162 L N 0.712 121.828 121.223 -0.179 0.000 1.987 162 L HA -0.286 4.054 4.340 0.000 0.000 0.230 162 L C 2.476 179.169 176.870 -0.295 0.000 1.089 162 L CA 1.666 56.379 54.840 -0.211 0.000 0.802 162 L CB -1.294 40.633 42.059 -0.220 0.000 0.905 162 L HN 0.060 nan 8.230 nan 0.000 0.441 163 V N -1.179 118.469 119.914 -0.443 0.000 2.407 163 V HA -0.295 3.825 4.120 0.000 0.000 0.248 163 V C 2.679 178.493 176.094 -0.467 0.000 1.055 163 V CA 1.644 63.591 62.300 -0.588 0.000 1.049 163 V CB -0.560 30.738 31.823 -0.874 0.000 0.662 163 V HN 0.393 nan 8.190 nan 0.000 0.455 164 R N 0.954 121.252 120.500 -0.338 0.000 2.196 164 R HA -0.216 4.124 4.340 0.000 0.000 0.227 164 R C 2.439 178.585 176.300 -0.257 0.000 1.108 164 R CA 2.260 58.204 56.100 -0.261 0.000 0.884 164 R CB -0.716 29.478 30.300 -0.178 0.000 0.839 164 R HN 0.482 nan 8.270 nan 0.000 0.431 165 R N -0.315 120.066 120.500 -0.199 0.000 2.139 165 R HA -0.122 4.218 4.340 0.000 0.000 0.243 165 R C 2.228 178.417 176.300 -0.184 0.000 1.145 165 R CA 1.356 57.360 56.100 -0.161 0.000 0.976 165 R CB -0.623 29.606 30.300 -0.118 0.000 0.866 165 R HN 0.369 nan 8.270 nan 0.000 0.449 166 A N 1.075 123.753 122.820 -0.238 0.000 2.024 166 A HA -0.107 4.213 4.320 0.000 0.000 0.220 166 A C 2.204 179.610 177.584 -0.296 0.000 1.164 166 A CA 1.900 53.807 52.037 -0.217 0.000 0.643 166 A CB -0.293 18.568 19.000 -0.231 0.000 0.806 166 A HN 0.445 nan 8.150 nan 0.000 0.451 167 A N -1.232 121.267 122.820 -0.534 0.000 2.070 167 A HA 0.263 4.583 4.320 0.000 0.000 0.202 167 A C 1.883 179.307 177.584 -0.267 0.000 1.277 167 A CA 0.953 52.658 52.037 -0.553 0.000 0.872 167 A CB -0.350 17.989 19.000 -1.102 0.000 0.933 167 A HN 0.484 nan 8.150 nan 0.000 0.475 168 R N 0.954 121.313 120.500 -0.235 0.000 2.259 168 R HA -0.314 4.026 4.340 0.000 0.000 0.247 168 R C 1.870 178.107 176.300 -0.106 0.000 1.114 168 R CA 2.607 58.618 56.100 -0.148 0.000 0.926 168 R CB -0.866 29.360 30.300 -0.123 0.000 0.937 168 R HN 0.638 nan 8.270 nan 0.000 0.434 169 N N -0.211 118.436 118.700 -0.088 0.000 2.289 169 N HA -0.112 4.628 4.740 0.000 0.000 0.184 169 N C -0.012 175.459 175.510 -0.064 0.000 1.016 169 N CA 0.108 53.123 53.050 -0.058 0.000 0.872 169 N CB -0.013 38.451 38.487 -0.039 0.000 0.973 169 N HN 0.150 nan 8.380 nan 0.000 0.433 170 L N 2.240 123.398 121.223 -0.108 0.000 2.559 170 L HA -0.003 4.337 4.340 0.000 0.000 0.274 170 L C -1.285 175.481 176.870 -0.173 0.000 1.205 170 L CA -0.427 54.301 54.840 -0.187 0.000 0.907 170 L CB 0.624 42.467 42.059 -0.359 0.000 1.153 170 L HN 0.026 nan 8.230 nan 0.000 0.490 171 P HA -0.223 nan 4.420 nan 0.000 0.203 171 P C 1.357 178.718 177.300 0.102 0.000 1.087 171 P CA 1.765 64.910 63.100 0.074 0.000 0.952 171 P CB -0.311 31.519 31.700 0.217 0.000 0.758 172 W N -0.701 120.631 121.300 0.053 0.000 2.361 172 W HA -0.063 4.597 4.660 0.000 0.000 0.270 172 W C -0.133 176.430 176.519 0.074 0.000 1.210 172 W CA 0.430 57.807 57.345 0.055 0.000 1.174 172 W CB -2.188 27.303 29.460 0.052 0.000 1.131 172 W HN -0.223 nan 8.180 nan 0.000 0.575 173 V N 2.007 121.885 119.914 -0.061 0.000 2.567 173 V HA 0.325 4.445 4.120 0.000 0.000 0.289 173 V C 0.176 176.257 176.094 -0.023 0.000 1.049 173 V CA -0.831 61.442 62.300 -0.045 0.000 0.969 173 V CB 1.662 33.393 31.823 -0.154 0.000 0.995 173 V HN -0.201 nan 8.190 nan 0.000 0.471 174 V N 3.160 123.075 119.914 0.002 0.000 2.340 174 V HA 0.273 4.393 4.120 0.000 0.000 0.277 174 V C 0.236 176.313 176.094 -0.027 0.000 1.017 174 V CA -0.328 61.965 62.300 -0.011 0.000 0.820 174 V CB 1.534 33.361 31.823 0.007 0.000 1.028 174 V HN 0.998 nan 8.190 nan 0.000 0.436 175 T N 5.551 120.067 114.554 -0.064 0.000 2.884 175 T HA 0.654 5.004 4.350 0.000 0.000 0.298 175 T C -0.397 174.274 174.700 -0.049 0.000 0.998 175 T CA 0.363 62.413 62.100 -0.082 0.000 1.124 175 T CB 0.467 69.255 68.868 -0.133 0.000 0.931 175 T HN 0.330 nan 8.240 nan 0.000 0.531 176 L N 3.194 124.395 121.223 -0.036 0.000 2.532 176 L HA 0.943 5.283 4.340 0.000 0.000 0.245 176 L C -0.062 176.798 176.870 -0.018 0.000 1.319 176 L CA -0.780 54.050 54.840 -0.016 0.000 1.365 176 L CB 0.631 42.696 42.059 0.011 0.000 1.736 176 L HN 0.802 nan 8.230 nan 0.000 0.517 177 A N -0.575 122.245 122.820 0.001 0.000 2.387 177 A HA 0.776 5.096 4.320 0.000 0.000 0.303 177 A C -2.339 175.262 177.584 0.027 0.000 1.145 177 A CA -1.086 50.952 52.037 0.002 0.000 0.801 177 A CB 0.915 19.913 19.000 -0.003 0.000 1.342 177 A HN 0.486 nan 8.150 nan 0.000 0.440 178 P HA -0.111 nan 4.420 nan 0.000 0.215 178 P C 0.277 177.609 177.300 0.053 0.000 1.157 178 P CA 1.544 64.678 63.100 0.058 0.000 0.859 178 P CB 0.132 31.865 31.700 0.055 0.000 0.786 179 E N -0.384 119.832 120.200 0.028 0.000 2.465 179 E HA 0.232 4.582 4.350 0.000 0.000 0.191 179 E C 1.728 178.334 176.600 0.010 0.000 1.053 179 E CA 0.324 56.731 56.400 0.012 0.000 0.869 179 E CB -0.873 28.827 29.700 -0.001 0.000 0.977 179 E HN 0.251 nan 8.360 nan 0.000 0.483 180 G N 0.817 109.629 108.800 0.019 0.000 3.189 180 G HA2 0.071 4.031 3.960 0.000 0.000 0.225 180 G HA3 0.071 4.031 3.960 0.000 0.000 0.225 180 G C 0.089 175.008 174.900 0.031 0.000 1.159 180 G CA -0.503 44.606 45.100 0.016 0.000 0.763 180 G HN 0.206 nan 8.290 nan 0.000 0.549 181 L N 2.565 123.816 121.223 0.046 0.000 2.615 181 L HA 0.274 4.614 4.340 0.000 0.000 0.271 181 L C -0.139 176.769 176.870 0.063 0.000 1.183 181 L CA -0.627 54.256 54.840 0.073 0.000 0.933 181 L CB -0.585 41.543 42.059 0.116 0.000 1.199 181 L HN 0.418 nan 8.230 nan 0.000 0.487 182 N N 1.993 120.739 118.700 0.076 0.000 2.265 182 N HA 0.454 5.194 4.740 0.000 0.000 0.300 182 N C 0.420 175.996 175.510 0.110 0.000 1.148 182 N CA -0.480 52.623 53.050 0.088 0.000 0.772 182 N CB 1.391 39.925 38.487 0.079 0.000 1.434 182 N HN 0.210 nan 8.380 nan 0.000 0.481 183 V N -2.374 117.618 119.914 0.130 0.000 3.141 183 V HA -0.075 4.045 4.120 0.000 0.000 0.265 183 V C 1.475 177.668 176.094 0.165 0.000 1.126 183 V CA 0.910 63.293 62.300 0.138 0.000 1.141 183 V CB -1.556 30.351 31.823 0.140 0.000 0.743 183 V HN 0.759 nan 8.190 nan 0.000 0.492 184 Y N 2.459 122.780 120.300 0.036 0.000 2.395 184 Y HA 0.024 4.574 4.550 0.000 0.000 0.293 184 Y C 1.893 177.815 175.900 0.037 0.000 1.123 184 Y CA 1.484 59.599 58.100 0.025 0.000 1.227 184 Y CB -0.118 38.332 38.460 -0.017 0.000 1.012 184 Y HN 0.347 nan 8.280 nan 0.000 0.552 185 D N -0.216 120.093 120.400 -0.151 0.000 2.216 185 D HA -0.037 4.603 4.640 0.000 0.000 0.208 185 D C 2.297 178.544 176.300 -0.090 0.000 0.960 185 D CA 0.999 54.873 54.000 -0.210 0.000 0.861 185 D CB -0.331 40.416 40.800 -0.089 0.000 0.985 185 D HN 0.389 nan 8.370 nan 0.000 0.493 186 I N 0.806 121.374 120.570 -0.002 0.000 2.423 186 I HA -0.187 3.983 4.170 0.000 0.000 0.254 186 I C 1.648 177.782 176.117 0.030 0.000 1.151 186 I CA 0.814 62.139 61.300 0.042 0.000 1.421 186 I CB 0.147 38.201 38.000 0.089 0.000 1.079 186 I HN -0.102 nan 8.210 nan 0.000 0.431 187 V N 0.748 120.667 119.914 0.009 0.000 3.660 187 V HA -0.009 4.111 4.120 0.000 0.000 0.276 187 V C 2.201 178.279 176.094 -0.026 0.000 1.317 187 V CA 0.574 62.889 62.300 0.024 0.000 1.097 187 V CB -0.430 31.441 31.823 0.079 0.000 0.863 187 V HN 0.475 nan 8.190 nan 0.000 0.438 188 R N 1.678 122.102 120.500 -0.128 0.000 2.223 188 R HA 0.055 4.395 4.340 0.000 0.000 0.198 188 R C 0.850 177.105 176.300 -0.075 0.000 0.984 188 R CA 0.910 56.909 56.100 -0.169 0.000 1.018 188 R CB -0.194 29.853 30.300 -0.422 0.000 0.945 188 R HN 0.515 nan 8.270 nan 0.000 0.479 189 T N -1.770 112.759 114.554 -0.041 0.000 2.859 189 T HA 0.309 4.659 4.350 0.000 0.000 0.281 189 T C 0.407 175.127 174.700 0.033 0.000 1.005 189 T CA -0.913 61.194 62.100 0.011 0.000 1.025 189 T CB 2.440 71.326 68.868 0.029 0.000 0.977 189 T HN 0.152 nan 8.240 nan 0.000 0.458 190 E N 1.046 121.274 120.200 0.046 0.000 2.072 190 E HA -0.005 4.345 4.350 0.000 0.000 0.191 190 E C 1.033 177.664 176.600 0.052 0.000 0.985 190 E CA 0.757 57.183 56.400 0.043 0.000 0.801 190 E CB 0.250 29.971 29.700 0.035 0.000 0.750 190 E HN 0.489 nan 8.360 nan 0.000 0.452 191 R N 0.187 120.731 120.500 0.072 0.000 2.854 191 R HA 0.578 4.918 4.340 0.000 0.000 0.271 191 R C -1.646 174.713 176.300 0.099 0.000 0.994 191 R CA -0.667 55.480 56.100 0.079 0.000 0.945 191 R CB 1.527 31.875 30.300 0.081 0.000 1.194 191 R HN 0.034 nan 8.270 nan 0.000 0.476 192 L N 2.376 123.657 121.223 0.097 0.000 2.408 192 L HA 0.628 4.968 4.340 0.000 0.000 0.268 192 L C -1.736 175.208 176.870 0.124 0.000 0.986 192 L CA -0.772 54.135 54.840 0.111 0.000 0.820 192 L CB 2.211 44.330 42.059 0.101 0.000 1.303 192 L HN 0.365 nan 8.230 nan 0.000 0.411 193 V N 5.636 125.643 119.914 0.155 0.000 2.409 193 V HA 0.462 4.582 4.120 0.000 0.000 0.290 193 V C 0.143 176.354 176.094 0.195 0.000 1.017 193 V CA -0.338 62.071 62.300 0.182 0.000 0.841 193 V CB 1.343 33.317 31.823 0.252 0.000 1.003 193 V HN 0.845 nan 8.190 nan 0.000 0.426 194 M N 2.544 122.252 119.600 0.181 0.000 2.823 194 M HA 0.614 5.094 4.480 0.000 0.000 0.282 194 M C -0.470 175.957 176.300 0.212 0.000 1.177 194 M CA -0.621 54.800 55.300 0.203 0.000 0.871 194 M CB 1.630 34.375 32.600 0.240 0.000 1.595 194 M HN 0.678 nan 8.290 nan 0.000 0.524 195 D N -0.674 119.861 120.400 0.226 0.000 2.449 195 D HA 0.385 5.025 4.640 0.000 0.000 0.250 195 D C 0.237 176.670 176.300 0.222 0.000 1.050 195 D CA -0.492 53.638 54.000 0.217 0.000 1.024 195 D CB 1.282 42.219 40.800 0.228 0.000 1.218 195 D HN 0.521 nan 8.370 nan 0.000 0.566 196 L N 0.450 121.784 121.223 0.185 0.000 2.313 196 L HA 0.040 4.380 4.340 0.000 0.000 0.214 196 L C 0.860 177.860 176.870 0.217 0.000 1.119 196 L CA 0.704 55.658 54.840 0.190 0.000 0.809 196 L CB -0.077 42.063 42.059 0.136 0.000 0.933 196 L HN 0.440 nan 8.230 nan 0.000 0.449 197 D N 0.024 120.534 120.400 0.183 0.000 2.277 197 D HA 0.010 4.650 4.640 0.000 0.000 0.209 197 D C 1.986 178.383 176.300 0.162 0.000 0.970 197 D CA 0.944 55.034 54.000 0.150 0.000 0.874 197 D CB 0.348 41.215 40.800 0.112 0.000 0.982 197 D HN 0.202 nan 8.370 nan 0.000 0.504 198 A N -0.511 122.421 122.820 0.186 0.000 2.235 198 A HA -0.033 4.287 4.320 0.000 0.000 0.208 198 A C 1.418 179.149 177.584 0.245 0.000 1.172 198 A CA 0.173 52.320 52.037 0.184 0.000 0.786 198 A CB -0.589 18.516 19.000 0.174 0.000 0.804 198 A HN 0.306 nan 8.150 nan 0.000 0.479 199 W N -0.854 120.494 121.300 0.079 0.000 2.871 199 W HA 0.279 4.939 4.660 0.000 0.000 0.340 199 W C 1.511 178.093 176.519 0.105 0.000 1.058 199 W CA 0.382 57.757 57.345 0.049 0.000 1.633 199 W CB 0.587 30.030 29.460 -0.028 0.000 1.067 199 W HN 0.396 nan 8.180 nan 0.000 0.554 200 E N -0.327 120.004 120.200 0.219 0.000 2.140 200 E HA -0.132 4.218 4.350 0.000 0.000 0.191 200 E C 1.992 178.619 176.600 0.045 0.000 0.973 200 E CA 0.980 57.460 56.400 0.132 0.000 0.829 200 E CB -0.086 29.700 29.700 0.143 0.000 0.781 200 E HN 0.043 nan 8.360 nan 0.000 0.466 201 V N 0.562 120.514 119.914 0.063 0.000 2.515 201 V HA -0.144 3.976 4.120 0.000 0.000 0.250 201 V C 1.791 177.885 176.094 0.001 0.000 1.058 201 V CA 1.702 64.020 62.300 0.029 0.000 1.064 201 V CB -0.503 31.346 31.823 0.044 0.000 0.675 201 V HN 0.457 nan 8.190 nan 0.000 0.461 202 F N 0.790 120.629 119.950 -0.186 0.000 2.031 202 F HA -0.197 4.330 4.527 0.000 0.000 0.295 202 F C 2.532 178.135 175.800 -0.328 0.000 1.133 202 F CA 2.380 60.217 58.000 -0.272 0.000 1.188 202 F CB -0.419 38.325 39.000 -0.428 0.000 0.974 202 F HN 0.139 nan 8.300 nan 0.000 0.473 203 Q N 0.504 120.291 119.800 -0.023 0.000 2.047 203 Q HA -0.303 4.037 4.340 0.000 0.000 0.211 203 Q C 1.947 177.860 176.000 -0.146 0.000 1.005 203 Q CA 2.036 57.757 55.803 -0.135 0.000 0.866 203 Q CB -0.766 27.833 28.738 -0.232 0.000 0.938 203 Q HN 0.519 nan 8.270 nan 0.000 0.414 204 N N 0.490 119.128 118.700 -0.104 0.000 2.417 204 N HA -0.169 4.571 4.740 0.000 0.000 0.187 204 N C 1.223 176.659 175.510 -0.125 0.000 1.027 204 N CA 0.850 53.848 53.050 -0.086 0.000 0.891 204 N CB -0.167 38.289 38.487 -0.052 0.000 0.956 204 N HN 0.186 nan 8.380 nan 0.000 0.442 205 R N 0.313 120.692 120.500 -0.200 0.000 2.426 205 R HA 0.180 4.520 4.340 0.000 0.000 0.263 205 R C -0.239 175.876 176.300 -0.309 0.000 0.961 205 R CA 0.008 55.965 56.100 -0.238 0.000 1.086 205 R CB 0.142 30.285 30.300 -0.261 0.000 1.186 205 R HN -0.036 nan 8.270 nan 0.000 0.537 206 I N -2.186 118.221 120.570 -0.272 0.000 3.580 206 I HA 0.509 4.679 4.170 0.000 0.000 0.296 206 I C 0.849 176.892 176.117 -0.123 0.000 1.146 206 I CA -1.116 60.043 61.300 -0.236 0.000 1.051 206 I CB 0.544 38.389 38.000 -0.260 0.000 1.364 206 I HN 0.013 nan 8.210 nan 0.000 0.482 207 G N 0.000 108.753 108.800 -0.078 0.000 5.446 207 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 207 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 207 G CA 0.000 45.074 45.100 -0.044 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925