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 1hmp_1_B DATA FIRST_RESID 4 DATA SEQUENCE SPGVVISDDE PGYDLDLFCI PNHYAEDLER VFIPHGLIMD RTERLARDVM DATA SEQUENCE KEMGGHHIVA LCVLKGGYKF FADLLDYIKA LNRNSDRSIP MTVDFIRLKS DATA SEQUENCE YXXXXSTGDI KVIGGDDXST LTGKNVLIVE DIIDTGKTMQ TLLSLVRQYN DATA SEQUENCE PKMVKVASLL VKRTPRSVGY KPDFVGFEIP DKFVVGYALD YNEYFRDLNH DATA SEQUENCE VCVISETGKA KYKA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.565 174.600 -0.058 0.000 1.055 4 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 4 S CB 0.000 63.179 63.200 -0.034 0.000 0.593 5 P HA 0.256 nan 4.420 nan 0.000 0.230 5 P C 1.012 178.267 177.300 -0.075 0.000 1.158 5 P CA 1.334 64.396 63.100 -0.064 0.000 0.769 5 P CB -0.544 31.125 31.700 -0.052 0.000 0.807 6 G N -0.577 108.166 108.800 -0.095 0.000 2.632 6 G HA2 -0.199 3.761 3.960 0.000 0.000 0.224 6 G HA3 -0.199 3.761 3.960 0.000 0.000 0.224 6 G C -0.672 174.132 174.900 -0.161 0.000 1.341 6 G CA -0.414 44.587 45.100 -0.164 0.000 0.880 6 G HN 0.123 nan 8.290 nan 0.000 0.566 7 V N 1.032 120.791 119.914 -0.259 0.000 2.372 7 V HA 0.399 4.519 4.120 0.000 0.000 0.261 7 V C 0.979 177.090 176.094 0.028 0.000 1.055 7 V CA -0.299 61.924 62.300 -0.128 0.000 0.930 7 V CB 0.794 32.530 31.823 -0.145 0.000 1.031 7 V HN 0.849 nan 8.190 nan 0.000 0.479 8 V N 6.935 126.853 119.914 0.007 0.000 2.530 8 V HA 0.344 4.464 4.120 0.000 0.000 0.282 8 V C 0.200 176.301 176.094 0.010 0.000 1.048 8 V CA -0.165 62.146 62.300 0.018 0.000 0.997 8 V CB 0.990 32.808 31.823 -0.007 0.000 0.987 8 V HN 0.613 nan 8.190 nan 0.000 0.477 9 I N 4.281 124.855 120.570 0.005 0.000 2.378 9 I HA 0.339 4.509 4.170 0.000 0.000 0.291 9 I C 0.664 176.757 176.117 -0.040 0.000 0.992 9 I CA -0.138 61.117 61.300 -0.076 0.000 1.154 9 I CB 2.006 39.901 38.000 -0.174 0.000 1.315 9 I HN 0.796 nan 8.210 nan 0.000 0.448 10 S N 3.553 119.217 115.700 -0.060 0.000 2.603 10 S HA 0.112 4.582 4.470 0.000 0.000 0.268 10 S C 0.725 175.339 174.600 0.024 0.000 1.317 10 S CA -0.456 57.734 58.200 -0.017 0.000 1.012 10 S CB 1.248 64.434 63.200 -0.024 0.000 0.926 10 S HN 0.566 nan 8.310 nan 0.000 0.539 11 D N 0.684 121.103 120.400 0.033 0.000 2.218 11 D HA -0.051 4.589 4.640 0.000 0.000 0.204 11 D C 0.557 176.888 176.300 0.051 0.000 0.976 11 D CA 1.174 55.204 54.000 0.050 0.000 0.853 11 D CB -0.147 40.671 40.800 0.029 0.000 0.939 11 D HN 0.650 nan 8.370 nan 0.000 0.481 12 D N 0.758 121.174 120.400 0.027 0.000 2.342 12 D HA -0.012 4.628 4.640 0.000 0.000 0.221 12 D C 0.225 176.533 176.300 0.013 0.000 1.101 12 D CA 0.035 54.046 54.000 0.019 0.000 0.837 12 D CB 0.324 41.127 40.800 0.004 0.000 0.938 12 D HN 0.063 nan 8.370 nan 0.000 0.508 13 E N 1.782 121.995 120.200 0.021 0.000 2.417 13 E HA 0.024 4.374 4.350 0.000 0.000 0.261 13 E C -1.238 175.390 176.600 0.045 0.000 1.000 13 E CA -1.293 55.084 56.400 -0.039 0.000 0.919 13 E CB 1.343 30.953 29.700 -0.150 0.000 0.955 13 E HN 0.110 nan 8.360 nan 0.000 0.455 14 P HA 0.107 nan 4.420 nan 0.000 0.234 14 P C 0.586 177.909 177.300 0.038 0.000 1.175 14 P CA 0.724 63.833 63.100 0.016 0.000 0.801 14 P CB 0.508 32.187 31.700 -0.035 0.000 0.891 15 G N 0.147 108.864 108.800 -0.139 0.000 2.598 15 G HA2 -0.225 3.736 3.960 0.000 0.000 0.244 15 G HA3 -0.225 3.736 3.960 0.000 0.000 0.244 15 G C -1.071 173.628 174.900 -0.335 0.000 1.302 15 G CA -0.341 44.621 45.100 -0.230 0.000 0.903 15 G HN 0.206 nan 8.290 nan 0.000 0.575 16 Y N 0.116 120.474 120.300 0.097 0.000 2.549 16 Y HA 0.571 5.121 4.550 0.000 0.000 0.339 16 Y C 0.616 176.594 175.900 0.130 0.000 1.053 16 Y CA -0.407 57.773 58.100 0.132 0.000 1.105 16 Y CB 1.292 39.918 38.460 0.278 0.000 1.258 16 Y HN 0.697 nan 8.280 nan 0.000 0.478 17 D N 0.726 121.300 120.400 0.290 0.000 2.472 17 D HA 0.051 4.692 4.640 0.000 0.000 0.237 17 D C 0.857 177.288 176.300 0.219 0.000 1.141 17 D CA 0.481 54.597 54.000 0.193 0.000 0.875 17 D CB 0.766 41.649 40.800 0.139 0.000 1.192 17 D HN 0.529 nan 8.370 nan 0.000 0.450 18 L N 1.990 123.312 121.223 0.165 0.000 2.447 18 L HA -0.119 4.221 4.340 0.000 0.000 0.225 18 L C 1.826 178.790 176.870 0.158 0.000 1.148 18 L CA 0.876 55.815 54.840 0.164 0.000 0.808 18 L CB -0.408 41.732 42.059 0.135 0.000 0.928 18 L HN 0.618 nan 8.230 nan 0.000 0.448 19 D N 0.046 120.518 120.400 0.120 0.000 2.348 19 D HA -0.095 4.546 4.640 0.000 0.000 0.211 19 D C 1.923 178.218 176.300 -0.007 0.000 0.998 19 D CA 0.286 54.323 54.000 0.063 0.000 0.873 19 D CB 0.166 40.994 40.800 0.046 0.000 0.925 19 D HN 0.381 nan 8.370 nan 0.000 0.524 20 L N -0.551 120.655 121.223 -0.029 0.000 2.395 20 L HA 0.094 4.434 4.340 0.000 0.000 0.218 20 L C 0.349 176.729 176.870 -0.816 0.000 1.130 20 L CA 0.516 55.118 54.840 -0.397 0.000 0.826 20 L CB -0.131 41.680 42.059 -0.413 0.000 0.941 20 L HN -0.055 nan 8.230 nan 0.000 0.451 21 F N -3.078 116.804 119.950 -0.113 0.000 2.849 21 F HA 0.363 4.890 4.527 0.001 0.000 0.341 21 F C -0.057 175.727 175.800 -0.026 0.000 1.185 21 F CA -1.497 56.431 58.000 -0.121 0.000 1.007 21 F CB 0.394 39.201 39.000 -0.322 0.000 1.454 21 F HN -0.484 nan 8.300 nan 0.000 0.518 22 C N 2.307 121.779 119.300 0.288 0.000 2.246 22 C HA 0.726 5.186 4.460 0.000 0.000 0.329 22 C C -0.356 174.823 174.990 0.315 0.000 1.221 22 C CA -0.412 58.749 59.018 0.238 0.000 1.697 22 C CB -1.376 26.483 27.740 0.198 0.000 2.312 22 C HN 0.327 nan 8.230 nan 0.000 0.509 23 I N 5.775 126.484 120.570 0.232 0.000 2.498 23 I HA 0.417 4.587 4.170 0.000 0.000 0.290 23 I C -2.118 174.101 176.117 0.169 0.000 1.032 23 I CA -1.941 59.512 61.300 0.255 0.000 1.073 23 I CB 1.643 39.788 38.000 0.242 0.000 1.251 23 I HN 0.418 nan 8.210 nan 0.000 0.426 24 P HA 0.101 nan 4.420 nan 0.000 0.263 24 P C 0.546 177.785 177.300 -0.101 0.000 1.195 24 P CA 0.096 63.142 63.100 -0.090 0.000 0.762 24 P CB 0.480 32.021 31.700 -0.266 0.000 0.799 25 N N 2.029 120.645 118.700 -0.140 0.000 2.334 25 N HA -0.212 4.529 4.740 0.000 0.000 0.187 25 N C 1.278 176.797 175.510 0.015 0.000 1.016 25 N CA 0.926 53.957 53.050 -0.032 0.000 0.879 25 N CB -0.013 38.465 38.487 -0.015 0.000 0.965 25 N HN 0.585 nan 8.380 nan 0.000 0.438 26 H N -2.017 116.991 119.070 -0.103 0.000 2.546 26 H HA -0.024 4.532 4.556 0.001 0.000 0.277 26 H C 0.299 175.554 175.328 -0.122 0.000 1.004 26 H CA 0.739 56.681 56.048 -0.178 0.000 1.231 26 H CB -0.684 28.920 29.762 -0.264 0.000 1.382 26 H HN 0.213 nan 8.280 nan 0.000 0.580 27 Y N 0.016 120.563 120.300 0.412 0.000 2.584 27 Y HA 0.587 5.137 4.550 0.001 0.000 0.254 27 Y C 1.968 178.040 175.900 0.288 0.000 1.177 27 Y CA -0.379 57.946 58.100 0.374 0.000 1.216 27 Y CB 0.025 38.754 38.460 0.449 0.000 1.172 27 Y HN 0.415 nan 8.280 nan 0.000 0.529 28 A N -0.166 122.856 122.820 0.337 0.000 2.168 28 A HA -0.036 4.284 4.320 0.000 0.000 0.215 28 A C 1.680 179.375 177.584 0.184 0.000 1.152 28 A CA 1.269 53.443 52.037 0.228 0.000 0.716 28 A CB -0.061 19.033 19.000 0.156 0.000 0.794 28 A HN 0.318 nan 8.150 nan 0.000 0.465 29 E N -0.674 119.644 120.200 0.196 0.000 2.514 29 E HA 0.014 4.364 4.350 0.000 0.000 0.215 29 E C 0.055 176.748 176.600 0.156 0.000 0.946 29 E CA 0.084 56.567 56.400 0.139 0.000 1.038 29 E CB 0.081 29.837 29.700 0.093 0.000 1.069 29 E HN 0.527 nan 8.360 nan 0.000 0.503 30 D N 0.758 121.314 120.400 0.260 0.000 2.305 30 D HA 0.097 4.737 4.640 0.000 0.000 0.206 30 D C 0.743 177.190 176.300 0.245 0.000 0.974 30 D CA 0.392 54.596 54.000 0.340 0.000 0.871 30 D CB 0.989 42.199 40.800 0.684 0.000 0.947 30 D HN 0.106 nan 8.370 nan 0.000 0.516 31 L N 0.834 122.177 121.223 0.200 0.000 2.331 31 L HA 0.261 4.602 4.340 0.000 0.000 0.275 31 L C 1.515 178.416 176.870 0.052 0.000 1.022 31 L CA -0.420 54.469 54.840 0.081 0.000 0.812 31 L CB 2.565 44.695 42.059 0.118 0.000 1.257 31 L HN -0.158 nan 8.230 nan 0.000 0.435 32 E N 1.575 121.773 120.200 -0.004 0.000 2.206 32 E HA 0.186 4.536 4.350 0.000 0.000 0.195 32 E C 0.055 176.672 176.600 0.028 0.000 0.935 32 E CA 0.068 56.471 56.400 0.005 0.000 0.875 32 E CB 0.789 30.471 29.700 -0.030 0.000 0.841 32 E HN 0.379 nan 8.360 nan 0.000 0.477 33 R N 0.342 120.853 120.500 0.018 0.000 2.663 33 R HA 0.373 4.713 4.340 0.000 0.000 0.267 33 R C -1.490 174.867 176.300 0.094 0.000 1.038 33 R CA -0.833 55.317 56.100 0.083 0.000 0.886 33 R CB 2.020 32.387 30.300 0.111 0.000 1.249 33 R HN 0.017 nan 8.270 nan 0.000 0.463 34 V N 3.079 123.082 119.914 0.150 0.000 2.530 34 V HA 0.239 4.359 4.120 0.000 0.000 0.282 34 V C 0.562 176.805 176.094 0.249 0.000 1.048 34 V CA 0.251 62.612 62.300 0.103 0.000 0.997 34 V CB 0.832 32.621 31.823 -0.057 0.000 0.987 34 V HN 0.639 nan 8.190 nan 0.000 0.477 35 F N 4.173 124.080 119.950 -0.072 0.000 2.557 35 F HA 0.473 5.000 4.527 0.000 0.000 0.278 35 F C 0.782 176.515 175.800 -0.112 0.000 1.051 35 F CA 0.194 58.136 58.000 -0.097 0.000 1.357 35 F CB 0.629 39.544 39.000 -0.141 0.000 1.104 35 F HN 0.270 nan 8.300 nan 0.000 0.654 36 I N 2.043 122.597 120.570 -0.025 0.000 2.521 36 I HA 0.299 4.469 4.170 0.000 0.000 0.277 36 I C -2.677 173.334 176.117 -0.177 0.000 1.054 36 I CA -2.127 59.041 61.300 -0.220 0.000 1.117 36 I CB 1.376 39.077 38.000 -0.498 0.000 1.217 36 I HN -0.188 nan 8.210 nan 0.000 0.469 37 P HA 0.030 nan 4.420 nan 0.000 0.269 37 P C 0.624 177.924 177.300 -0.000 0.000 1.209 37 P CA 0.140 63.141 63.100 -0.165 0.000 0.776 37 P CB 0.757 32.091 31.700 -0.610 0.000 0.876 38 H N 2.855 122.008 119.070 0.137 0.000 2.325 38 H HA -0.216 4.341 4.556 0.000 0.000 0.293 38 H C 2.076 177.369 175.328 -0.058 0.000 1.106 38 H CA 2.902 58.912 56.048 -0.064 0.000 1.247 38 H CB -0.745 28.938 29.762 -0.131 0.000 1.359 38 H HN 0.571 nan 8.280 nan 0.000 0.488 39 G N 0.209 109.007 108.800 -0.004 0.000 2.422 39 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 39 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 39 G C 1.816 176.680 174.900 -0.060 0.000 1.140 39 G CA 0.548 45.640 45.100 -0.013 0.000 0.775 39 G HN 0.451 nan 8.290 nan 0.000 0.545 40 L N 0.090 121.283 121.223 -0.051 0.000 2.083 40 L HA 0.005 4.346 4.340 0.000 0.000 0.209 40 L C 2.766 179.668 176.870 0.053 0.000 1.083 40 L CA 1.040 55.885 54.840 0.007 0.000 0.752 40 L CB -0.183 41.877 42.059 0.002 0.000 0.899 40 L HN 0.246 nan 8.230 nan 0.000 0.433 41 I N -0.939 119.563 120.570 -0.113 0.000 2.202 41 I HA -0.364 3.807 4.170 0.000 0.000 0.242 41 I C 2.649 178.685 176.117 -0.135 0.000 1.091 41 I CA 1.168 62.382 61.300 -0.143 0.000 1.368 41 I CB -0.152 37.488 38.000 -0.599 0.000 1.058 41 I HN 0.274 nan 8.210 nan 0.000 0.410 42 M N 0.454 119.905 119.600 -0.248 0.000 2.110 42 M HA -0.303 4.178 4.480 0.000 0.000 0.257 42 M C 1.963 178.238 176.300 -0.043 0.000 1.071 42 M CA 2.156 57.404 55.300 -0.087 0.000 1.096 42 M CB -0.561 32.001 32.600 -0.064 0.000 1.300 42 M HN 0.294 nan 8.290 nan 0.000 0.411 43 D N -0.796 119.579 120.400 -0.043 0.000 2.117 43 D HA -0.185 4.455 4.640 0.000 0.000 0.198 43 D C 1.906 178.136 176.300 -0.117 0.000 0.982 43 D CA 1.180 55.138 54.000 -0.070 0.000 0.828 43 D CB -0.553 40.229 40.800 -0.030 0.000 0.967 43 D HN 0.242 nan 8.370 nan 0.000 0.464 44 R N 1.292 121.755 120.500 -0.062 0.000 2.127 44 R HA -0.090 4.251 4.340 0.000 0.000 0.238 44 R C 1.978 178.181 176.300 -0.162 0.000 1.134 44 R CA 1.570 57.584 56.100 -0.142 0.000 0.975 44 R CB -0.954 29.197 30.300 -0.248 0.000 0.865 44 R HN 0.021 nan 8.270 nan 0.000 0.447 45 T N 0.337 114.829 114.554 -0.104 0.000 2.904 45 T HA -0.074 4.276 4.350 0.000 0.000 0.267 45 T C 1.416 175.871 174.700 -0.408 0.000 1.059 45 T CA 1.219 63.260 62.100 -0.097 0.000 1.137 45 T CB -0.159 68.776 68.868 0.111 0.000 0.879 45 T HN 0.465 nan 8.240 nan 0.000 0.467 46 E N 1.070 120.867 120.200 -0.671 0.000 2.058 46 E HA -0.239 4.111 4.350 0.000 0.000 0.194 46 E C 2.380 178.692 176.600 -0.481 0.000 0.997 46 E CA 1.123 56.928 56.400 -0.992 0.000 0.801 46 E CB 0.016 29.296 29.700 -0.700 0.000 0.746 46 E HN 0.166 nan 8.360 nan 0.000 0.450 47 R N 0.918 121.237 120.500 -0.302 0.000 2.092 47 R HA -0.059 4.282 4.340 0.000 0.000 0.231 47 R C 2.275 178.469 176.300 -0.178 0.000 1.119 47 R CA 1.194 57.175 56.100 -0.198 0.000 0.970 47 R CB -0.869 29.338 30.300 -0.155 0.000 0.864 47 R HN 0.277 nan 8.270 nan 0.000 0.440 48 L N 0.256 121.370 121.223 -0.182 0.000 1.990 48 L HA -0.216 4.124 4.340 0.000 0.000 0.213 48 L C 2.468 179.202 176.870 -0.226 0.000 1.072 48 L CA 1.753 56.501 54.840 -0.153 0.000 0.755 48 L CB -0.891 41.120 42.059 -0.079 0.000 0.889 48 L HN 0.440 nan 8.230 nan 0.000 0.432 49 A N -0.210 122.479 122.820 -0.219 0.000 1.903 49 A HA -0.319 4.001 4.320 0.000 0.000 0.219 49 A C 2.397 179.869 177.584 -0.188 0.000 1.191 49 A CA 2.271 54.188 52.037 -0.199 0.000 0.638 49 A CB -0.740 18.170 19.000 -0.151 0.000 0.823 49 A HN 0.377 nan 8.150 nan 0.000 0.451 50 R N -0.460 119.943 120.500 -0.161 0.000 2.082 50 R HA -0.180 4.160 4.340 0.000 0.000 0.234 50 R C 1.679 177.912 176.300 -0.112 0.000 1.136 50 R CA 1.970 58.000 56.100 -0.116 0.000 0.935 50 R CB -0.485 29.755 30.300 -0.099 0.000 0.842 50 R HN 0.588 nan 8.270 nan 0.000 0.430 51 D N -0.069 120.259 120.400 -0.120 0.000 2.182 51 D HA -0.136 4.504 4.640 0.000 0.000 0.201 51 D C 1.953 178.165 176.300 -0.147 0.000 0.986 51 D CA 0.808 54.769 54.000 -0.065 0.000 0.847 51 D CB -0.245 40.577 40.800 0.035 0.000 0.942 51 D HN 0.123 nan 8.370 nan 0.000 0.467 52 V N 1.279 120.960 119.914 -0.389 0.000 2.261 52 V HA -0.242 3.878 4.120 0.000 0.000 0.246 52 V C 2.466 178.448 176.094 -0.187 0.000 1.047 52 V CA 1.325 63.322 62.300 -0.504 0.000 1.015 52 V CB -0.278 31.224 31.823 -0.535 0.000 0.642 52 V HN 0.160 nan 8.190 nan 0.000 0.446 53 M N -0.898 118.621 119.600 -0.135 0.000 2.213 53 M HA -0.144 4.336 4.480 0.000 0.000 0.263 53 M C 2.102 178.387 176.300 -0.024 0.000 1.062 53 M CA 1.532 56.793 55.300 -0.065 0.000 1.105 53 M CB -1.304 31.263 32.600 -0.055 0.000 1.385 53 M HN 0.189 nan 8.290 nan 0.000 0.417 54 K N 1.415 121.802 120.400 -0.022 0.000 2.034 54 K HA -0.191 4.129 4.320 0.000 0.000 0.214 54 K C 1.690 178.310 176.600 0.034 0.000 1.051 54 K CA 1.859 58.151 56.287 0.009 0.000 0.931 54 K CB -0.360 32.150 32.500 0.018 0.000 0.715 54 K HN 0.646 nan 8.250 nan 0.000 0.446 55 E N -1.488 118.748 120.200 0.060 0.000 2.474 55 E HA 0.045 4.395 4.350 0.000 0.000 0.195 55 E C 1.074 177.721 176.600 0.078 0.000 1.039 55 E CA 0.218 56.667 56.400 0.083 0.000 0.881 55 E CB 0.242 30.014 29.700 0.120 0.000 0.970 55 E HN 0.253 nan 8.360 nan 0.000 0.486 56 M N 0.691 120.321 119.600 0.051 0.000 2.260 56 M HA 0.233 4.713 4.480 0.000 0.000 0.326 56 M C 1.009 177.331 176.300 0.037 0.000 0.930 56 M CA -0.123 55.207 55.300 0.051 0.000 1.051 56 M CB 1.575 34.198 32.600 0.038 0.000 1.748 56 M HN 0.095 nan 8.290 nan 0.000 0.606 57 G N -0.310 108.504 108.800 0.023 0.000 2.667 57 G HA2 0.403 4.363 3.960 0.000 0.000 0.250 57 G HA3 0.403 4.363 3.960 0.000 0.000 0.250 57 G C 0.950 175.881 174.900 0.052 0.000 1.212 57 G CA 0.578 45.692 45.100 0.023 0.000 0.874 57 G HN 0.513 nan 8.290 nan 0.000 0.561 58 G N -1.089 107.748 108.800 0.061 0.000 2.345 58 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 58 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 58 G C 0.367 175.372 174.900 0.175 0.000 1.058 58 G CA 0.687 45.842 45.100 0.092 0.000 0.632 58 G HN 1.084 nan 8.290 nan 0.000 0.508 59 H N 0.239 119.335 119.070 0.044 0.000 2.797 59 H HA 0.468 5.024 4.556 0.000 0.000 0.372 59 H C -0.260 175.128 175.328 0.100 0.000 1.168 59 H CA -0.416 55.674 56.048 0.071 0.000 1.163 59 H CB 1.566 31.369 29.762 0.068 0.000 1.778 59 H HN 0.335 nan 8.280 nan 0.000 0.551 60 H N 3.549 122.215 119.070 -0.674 0.000 3.115 60 H HA 0.030 4.586 4.556 0.000 0.000 0.324 60 H C -0.339 174.837 175.328 -0.253 0.000 1.007 60 H CA 0.900 56.675 56.048 -0.456 0.000 1.385 60 H CB 0.295 29.676 29.762 -0.635 0.000 1.351 60 H HN 0.464 nan 8.280 nan 0.000 0.592 61 I N 1.467 121.748 120.570 -0.482 0.000 2.969 61 I HA 0.429 4.599 4.170 0.000 0.000 0.307 61 I C -1.292 174.535 176.117 -0.483 0.000 1.149 61 I CA -1.208 59.847 61.300 -0.408 0.000 1.008 61 I CB 2.393 40.292 38.000 -0.168 0.000 1.232 61 I HN 0.214 nan 8.210 nan 0.000 0.435 62 V N 3.282 123.023 119.914 -0.289 0.000 2.304 62 V HA 0.597 4.718 4.120 0.000 0.000 0.278 62 V C 0.486 176.541 176.094 -0.064 0.000 1.018 62 V CA -0.471 61.723 62.300 -0.176 0.000 0.814 62 V CB 1.000 32.737 31.823 -0.143 0.000 1.021 62 V HN 0.865 nan 8.190 nan 0.000 0.440 63 A N 7.045 129.857 122.820 -0.013 0.000 2.302 63 A HA 0.807 5.127 4.320 0.000 0.000 0.295 63 A C -0.490 177.149 177.584 0.090 0.000 1.235 63 A CA -0.189 51.902 52.037 0.090 0.000 0.876 63 A CB 0.042 19.132 19.000 0.151 0.000 1.133 63 A HN 0.804 nan 8.150 nan 0.000 0.533 64 L N 2.248 123.451 121.223 -0.035 0.000 2.329 64 L HA 0.490 4.831 4.340 0.000 0.000 0.279 64 L C -0.149 176.403 176.870 -0.531 0.000 1.014 64 L CA -0.623 54.072 54.840 -0.241 0.000 0.814 64 L CB 1.766 43.737 42.059 -0.146 0.000 1.257 64 L HN 0.669 nan 8.230 nan 0.000 0.424 65 C N 3.481 122.187 119.300 -0.990 0.000 2.295 65 C HA 0.603 5.063 4.460 0.000 0.000 0.331 65 C C 0.507 175.195 174.990 -0.503 0.000 1.280 65 C CA -0.556 57.752 59.018 -1.184 0.000 1.746 65 C CB 0.608 26.986 27.740 -2.270 0.000 2.328 65 C HN 0.585 nan 8.230 nan 0.000 0.521 66 V N 7.906 127.675 119.914 -0.242 0.000 2.655 66 V HA 0.021 4.141 4.120 0.000 0.000 0.300 66 V C 1.301 177.430 176.094 0.059 0.000 1.044 66 V CA 0.085 62.353 62.300 -0.053 0.000 1.095 66 V CB 1.130 32.955 31.823 0.004 0.000 0.952 66 V HN 0.858 nan 8.190 nan 0.000 0.485 67 L N 4.568 125.865 121.223 0.123 0.000 2.711 67 L HA -0.037 4.304 4.340 0.000 0.000 0.242 67 L C 2.244 179.204 176.870 0.151 0.000 1.153 67 L CA 0.976 55.941 54.840 0.208 0.000 0.898 67 L CB -1.162 40.985 42.059 0.148 0.000 1.044 67 L HN 0.990 nan 8.230 nan 0.000 0.437 68 K N 1.425 121.901 120.400 0.127 0.000 2.137 68 K HA -0.232 4.088 4.320 0.000 0.000 0.216 68 K C 1.121 177.792 176.600 0.119 0.000 1.052 68 K CA 2.214 58.568 56.287 0.112 0.000 0.939 68 K CB -0.414 32.152 32.500 0.110 0.000 0.724 68 K HN 0.400 nan 8.250 nan 0.000 0.465 69 G N -1.392 107.508 108.800 0.166 0.000 2.181 69 G HA2 -0.064 3.896 3.960 0.000 0.000 0.152 69 G HA3 -0.064 3.896 3.960 0.000 0.000 0.152 69 G C 0.134 175.175 174.900 0.236 0.000 1.026 69 G CA -0.186 45.018 45.100 0.173 0.000 0.699 69 G HN 0.827 nan 8.290 nan 0.000 0.497 70 G N 0.315 109.262 108.800 0.244 0.000 4.956 70 G HA2 0.554 4.514 3.960 0.000 0.000 0.290 70 G HA3 0.554 4.514 3.960 0.000 0.000 0.290 70 G C 0.780 175.741 174.900 0.101 0.000 1.352 70 G CA 0.384 45.571 45.100 0.144 0.000 0.983 70 G HN 0.960 nan 8.290 nan 0.000 0.581 71 Y N 0.098 120.537 120.300 0.232 0.000 2.298 71 Y HA -0.117 4.433 4.550 0.000 0.000 0.287 71 Y C 2.196 178.243 175.900 0.245 0.000 1.164 71 Y CA 1.104 59.399 58.100 0.326 0.000 1.229 71 Y CB -0.101 38.585 38.460 0.378 0.000 0.977 71 Y HN 0.218 nan 8.280 nan 0.000 0.538 72 K N 0.607 120.394 120.400 -1.022 0.000 2.020 72 K HA -0.240 4.081 4.320 0.000 0.000 0.212 72 K C 2.042 178.526 176.600 -0.192 0.000 1.050 72 K CA 2.101 57.967 56.287 -0.702 0.000 0.929 72 K CB -0.859 31.127 32.500 -0.858 0.000 0.714 72 K HN 0.523 nan 8.250 nan 0.000 0.443 73 F N 0.735 120.563 119.950 -0.205 0.000 2.206 73 F HA -0.158 4.369 4.527 0.000 0.000 0.298 73 F C 2.076 177.951 175.800 0.125 0.000 1.090 73 F CA 0.895 58.936 58.000 0.069 0.000 1.323 73 F CB -0.698 38.401 39.000 0.165 0.000 1.028 73 F HN 0.031 nan 8.300 nan 0.000 0.492 74 F N 1.205 121.010 119.950 -0.241 0.000 2.126 74 F HA -0.103 4.425 4.527 0.001 0.000 0.299 74 F C 2.211 177.864 175.800 -0.246 0.000 1.096 74 F CA 1.525 59.329 58.000 -0.328 0.000 1.255 74 F CB -1.122 37.762 39.000 -0.194 0.000 0.997 74 F HN 0.041 nan 8.300 nan 0.000 0.479 75 A N 0.427 123.104 122.820 -0.237 0.000 1.832 75 A HA -0.186 4.134 4.320 0.000 0.000 0.214 75 A C 2.000 179.451 177.584 -0.222 0.000 1.200 75 A CA 1.860 53.755 52.037 -0.238 0.000 0.610 75 A CB -1.272 17.724 19.000 -0.005 0.000 0.842 75 A HN 0.414 nan 8.150 nan 0.000 0.444 76 D N -0.479 119.866 120.400 -0.092 0.000 2.203 76 D HA -0.168 4.472 4.640 0.000 0.000 0.199 76 D C 1.698 177.989 176.300 -0.015 0.000 0.997 76 D CA 1.471 55.469 54.000 -0.002 0.000 0.863 76 D CB -0.359 40.585 40.800 0.240 0.000 0.928 76 D HN 0.376 nan 8.370 nan 0.000 0.458 77 L N -0.056 121.055 121.223 -0.187 0.000 2.209 77 L HA 0.016 4.357 4.340 0.000 0.000 0.207 77 L C 1.984 178.741 176.870 -0.188 0.000 1.094 77 L CA 0.936 55.671 54.840 -0.176 0.000 0.790 77 L CB -0.100 41.658 42.059 -0.501 0.000 0.932 77 L HN -0.008 nan 8.230 nan 0.000 0.447 78 L N -0.637 120.373 121.223 -0.354 0.000 2.093 78 L HA -0.159 4.182 4.340 0.000 0.000 0.208 78 L C 2.007 178.747 176.870 -0.217 0.000 1.085 78 L CA 1.259 55.892 54.840 -0.346 0.000 0.755 78 L CB -0.892 40.844 42.059 -0.539 0.000 0.904 78 L HN 0.307 nan 8.230 nan 0.000 0.435 79 D N -0.561 119.706 120.400 -0.222 0.000 2.149 79 D HA -0.210 4.431 4.640 0.000 0.000 0.198 79 D C 1.995 178.167 176.300 -0.214 0.000 0.990 79 D CA 1.467 55.329 54.000 -0.230 0.000 0.839 79 D CB -0.114 40.509 40.800 -0.294 0.000 0.948 79 D HN 0.306 nan 8.370 nan 0.000 0.460 80 Y N 0.299 120.535 120.300 -0.107 0.000 2.314 80 Y HA 0.140 4.690 4.550 0.000 0.000 0.294 80 Y C 2.352 178.192 175.900 -0.101 0.000 1.119 80 Y CA 0.162 58.209 58.100 -0.088 0.000 1.179 80 Y CB -0.195 38.214 38.460 -0.084 0.000 1.025 80 Y HN -0.071 nan 8.280 nan 0.000 0.541 81 I N -0.104 120.485 120.570 0.032 0.000 2.361 81 I HA -0.308 3.862 4.170 0.000 0.000 0.251 81 I C 1.915 178.008 176.117 -0.040 0.000 1.133 81 I CA 1.420 62.699 61.300 -0.035 0.000 1.413 81 I CB -0.216 37.729 38.000 -0.093 0.000 1.073 81 I HN 0.149 nan 8.210 nan 0.000 0.424 82 K N 0.889 121.255 120.400 -0.058 0.000 2.097 82 K HA -0.069 4.251 4.320 0.000 0.000 0.205 82 K C 2.102 178.682 176.600 -0.034 0.000 1.050 82 K CA 1.391 57.646 56.287 -0.055 0.000 0.938 82 K CB -0.253 32.203 32.500 -0.073 0.000 0.718 82 K HN 0.272 nan 8.250 nan 0.000 0.442 83 A N 0.572 123.377 122.820 -0.025 0.000 2.119 83 A HA -0.050 4.270 4.320 0.000 0.000 0.217 83 A C 1.771 179.359 177.584 0.008 0.000 1.153 83 A CA 0.911 52.943 52.037 -0.007 0.000 0.692 83 A CB -0.309 18.691 19.000 0.000 0.000 0.799 83 A HN 0.111 nan 8.150 nan 0.000 0.458 84 L N -0.390 120.837 121.223 0.008 0.000 2.209 84 L HA -0.038 4.303 4.340 0.000 0.000 0.207 84 L C 1.644 178.512 176.870 -0.004 0.000 1.094 84 L CA 0.897 55.739 54.840 0.002 0.000 0.790 84 L CB -1.064 40.991 42.059 -0.007 0.000 0.932 84 L HN 0.424 nan 8.230 nan 0.000 0.447 85 N N 0.679 119.374 118.700 -0.009 0.000 2.331 85 N HA -0.114 4.627 4.740 0.000 0.000 0.180 85 N C 1.829 177.337 175.510 -0.004 0.000 1.019 85 N CA 0.676 53.721 53.050 -0.008 0.000 0.881 85 N CB 0.046 38.526 38.487 -0.013 0.000 0.972 85 N HN 0.428 nan 8.380 nan 0.000 0.435 86 R N 1.058 121.555 120.500 -0.006 0.000 2.081 86 R HA -0.033 4.307 4.340 0.000 0.000 0.235 86 R C 1.363 177.662 176.300 -0.000 0.000 1.131 86 R CA 1.303 57.401 56.100 -0.004 0.000 0.960 86 R CB -0.620 29.676 30.300 -0.006 0.000 0.856 86 R HN 0.445 nan 8.270 nan 0.000 0.436 87 N N 1.268 119.969 118.700 0.001 0.000 2.519 87 N HA -0.115 4.625 4.740 0.000 0.000 0.186 87 N C 0.696 176.209 175.510 0.004 0.000 1.062 87 N CA 0.448 53.500 53.050 0.003 0.000 0.910 87 N CB -0.044 38.445 38.487 0.003 0.000 0.958 87 N HN 0.105 nan 8.380 nan 0.000 0.445 88 S N 0.505 116.207 115.700 0.005 0.000 2.568 88 S HA -0.048 4.423 4.470 0.000 0.000 0.282 88 S C 0.694 175.299 174.600 0.008 0.000 1.338 88 S CA -0.395 57.810 58.200 0.008 0.000 1.045 88 S CB 0.789 63.995 63.200 0.010 0.000 0.873 88 S HN 0.106 nan 8.310 nan 0.000 0.516 89 D N 2.540 122.946 120.400 0.011 0.000 2.240 89 D HA 0.033 4.674 4.640 0.000 0.000 0.206 89 D C 0.475 176.781 176.300 0.010 0.000 0.963 89 D CA 0.777 54.782 54.000 0.010 0.000 0.863 89 D CB 0.182 40.988 40.800 0.010 0.000 0.973 89 D HN 0.656 nan 8.370 nan 0.000 0.501 90 R N 0.903 121.412 120.500 0.014 0.000 2.664 90 R HA 0.485 4.825 4.340 0.000 0.000 0.286 90 R C -0.109 176.199 176.300 0.014 0.000 0.967 90 R CA -0.720 55.389 56.100 0.015 0.000 0.933 90 R CB 1.183 31.496 30.300 0.021 0.000 1.146 90 R HN -0.203 nan 8.270 nan 0.000 0.468 91 S N 2.881 118.587 115.700 0.009 0.000 2.564 91 S HA 0.387 4.858 4.470 0.000 0.000 0.278 91 S C 0.538 175.143 174.600 0.009 0.000 1.333 91 S CA -0.808 57.396 58.200 0.006 0.000 1.048 91 S CB 0.625 63.826 63.200 0.001 0.000 0.900 91 S HN 0.616 nan 8.310 nan 0.000 0.505 92 I N -0.966 119.609 120.570 0.009 0.000 2.500 92 I HA 0.519 4.689 4.170 0.000 0.000 0.286 92 I C -2.850 173.281 176.117 0.023 0.000 1.063 92 I CA -2.680 58.629 61.300 0.014 0.000 1.062 92 I CB 0.427 38.443 38.000 0.027 0.000 1.223 92 I HN 0.431 nan 8.210 nan 0.000 0.435 93 P HA 0.476 nan 4.420 nan 0.000 0.271 93 P C -0.694 176.740 177.300 0.224 0.000 1.233 93 P CA -0.440 62.700 63.100 0.067 0.000 0.789 93 P CB 1.344 33.015 31.700 -0.049 0.000 0.951 94 M N 0.622 120.332 119.600 0.182 0.000 2.414 94 M HA 0.361 4.841 4.480 0.000 0.000 0.287 94 M C -1.575 174.763 176.300 0.064 0.000 1.181 94 M CA -0.385 54.958 55.300 0.072 0.000 0.933 94 M CB 2.407 35.004 32.600 -0.004 0.000 1.732 94 M HN 0.554 nan 8.290 nan 0.000 0.486 95 T N 1.933 116.482 114.554 -0.009 0.000 2.885 95 T HA 0.797 5.147 4.350 0.000 0.000 0.285 95 T C -1.324 173.389 174.700 0.022 0.000 1.019 95 T CA -0.522 61.602 62.100 0.040 0.000 1.010 95 T CB 1.671 70.595 68.868 0.093 0.000 1.022 95 T HN 0.505 nan 8.240 nan 0.000 0.466 96 V N 3.357 123.309 119.914 0.064 0.000 2.628 96 V HA 0.791 4.912 4.120 0.000 0.000 0.306 96 V C -0.635 175.534 176.094 0.125 0.000 1.045 96 V CA -0.519 61.856 62.300 0.125 0.000 0.905 96 V CB 1.851 33.751 31.823 0.129 0.000 0.997 96 V HN 1.096 nan 8.190 nan 0.000 0.436 97 D N 1.229 121.676 120.400 0.080 0.000 2.742 97 D HA 0.422 5.063 4.640 0.000 0.000 0.262 97 D C -1.766 174.373 176.300 -0.270 0.000 1.240 97 D CA -0.350 53.664 54.000 0.024 0.000 0.752 97 D CB 1.804 42.620 40.800 0.027 0.000 1.290 97 D HN 0.193 nan 8.370 nan 0.000 0.420 98 F N 0.865 120.750 119.950 -0.109 0.000 2.458 98 F HA 0.515 5.042 4.527 0.000 0.000 0.330 98 F C 0.535 176.269 175.800 -0.110 0.000 1.082 98 F CA -0.831 57.075 58.000 -0.156 0.000 0.995 98 F CB 1.253 40.193 39.000 -0.100 0.000 1.170 98 F HN 0.093 nan 8.300 nan 0.000 0.478 99 I N 2.501 123.096 120.570 0.041 0.000 2.297 99 I HA 0.352 4.522 4.170 0.000 0.000 0.291 99 I C 0.151 176.297 176.117 0.049 0.000 1.033 99 I CA -0.698 60.612 61.300 0.018 0.000 1.253 99 I CB 0.855 38.840 38.000 -0.025 0.000 1.396 99 I HN 0.612 nan 8.210 nan 0.000 0.476 100 R N 8.178 128.702 120.500 0.040 0.000 2.343 100 R HA 0.419 4.759 4.340 0.000 0.000 0.326 100 R C -1.215 175.095 176.300 0.016 0.000 1.055 100 R CA -0.066 56.051 56.100 0.028 0.000 0.961 100 R CB 0.428 30.734 30.300 0.010 0.000 0.978 100 R HN 0.643 nan 8.270 nan 0.000 0.443 101 L N 1.835 123.071 121.223 0.021 0.000 2.856 101 L HA -0.067 4.273 4.340 0.000 0.000 0.331 101 L C -0.843 176.036 176.870 0.016 0.000 1.088 101 L CA 1.050 55.901 54.840 0.017 0.000 1.110 101 L CB -1.355 40.711 42.059 0.012 0.000 0.680 101 L HN 0.909 nan 8.230 nan 0.000 0.114 102 K N 0.707 121.118 120.400 0.018 0.000 3.302 102 K HA 0.766 5.087 4.320 0.000 0.000 0.186 102 K C 0.349 176.959 176.600 0.017 0.000 1.232 102 K CA 0.928 57.224 56.287 0.015 0.000 0.756 102 K CB 0.209 32.722 32.500 0.022 0.000 1.076 102 K HN 2.439 nan 8.250 nan 0.000 0.544 103 S N -2.235 113.473 115.700 0.013 0.000 3.728 103 S HA 0.381 4.851 4.470 0.000 0.000 0.286 103 S C 0.892 175.501 174.600 0.016 0.000 1.198 103 S CA 0.440 58.648 58.200 0.014 0.000 0.774 103 S CB -2.845 60.364 63.200 0.014 0.000 0.908 103 S HN 2.206 nan 8.310 nan 0.000 0.631 110 T N -0.554 114.016 114.554 0.028 0.000 14.181 110 T HA 0.173 4.524 4.350 0.000 0.000 0.419 110 T C 2.443 177.170 174.700 0.044 0.000 1.441 110 T CA 2.345 64.461 62.100 0.028 0.000 2.332 110 T CB -2.032 66.846 68.868 0.017 0.000 2.757 110 T HN 2.482 nan 8.240 nan 0.000 0.238 111 G N 1.351 110.173 108.800 0.037 0.000 2.807 111 G HA2 0.339 4.299 3.960 0.000 0.000 0.207 111 G HA3 0.339 4.299 3.960 0.000 0.000 0.207 111 G C 1.141 176.072 174.900 0.051 0.000 1.151 111 G CA 1.730 46.858 45.100 0.046 0.000 0.800 111 G HN 1.694 nan 8.290 nan 0.000 0.523 112 D N -1.075 119.353 120.400 0.048 0.000 2.339 112 D HA 0.472 5.112 4.640 0.000 0.000 0.217 112 D C 1.797 178.129 176.300 0.052 0.000 1.050 112 D CA 0.833 54.856 54.000 0.039 0.000 0.856 112 D CB -0.227 40.590 40.800 0.028 0.000 0.922 112 D HN 0.490 nan 8.370 nan 0.000 0.518 113 I N -1.273 119.353 120.570 0.094 0.000 4.033 113 I HA 0.555 4.726 4.170 0.000 0.000 0.296 113 I C 2.654 178.971 176.117 0.332 0.000 1.210 113 I CA 1.199 62.602 61.300 0.173 0.000 1.341 113 I CB -0.717 37.398 38.000 0.192 0.000 1.369 113 I HN 0.448 nan 8.210 nan 0.000 0.453 114 K N 0.781 121.327 120.400 0.244 0.000 2.286 114 K HA 0.321 4.642 4.320 0.000 0.000 0.203 114 K C 1.697 178.443 176.600 0.243 0.000 1.045 114 K CA 2.933 59.356 56.287 0.227 0.000 0.935 114 K CB -1.421 31.129 32.500 0.083 0.000 0.737 114 K HN 1.916 nan 8.250 nan 0.000 0.460 115 V N -1.905 118.105 119.914 0.161 0.000 4.763 115 V HA 0.414 4.534 4.120 0.000 0.000 0.146 115 V C 2.564 178.676 176.094 0.030 0.000 1.198 115 V CA 0.921 63.272 62.300 0.084 0.000 1.220 115 V CB -0.647 31.211 31.823 0.058 0.000 1.571 115 V HN 0.470 nan 8.190 nan 0.000 0.595 116 I N 0.806 121.390 120.570 0.024 0.000 2.113 116 I HA -0.069 4.101 4.170 0.000 0.000 0.242 116 I C 2.337 178.437 176.117 -0.027 0.000 1.057 116 I CA 3.403 64.704 61.300 0.002 0.000 1.314 116 I CB -1.472 36.534 38.000 0.010 0.000 1.022 116 I HN 0.874 nan 8.210 nan 0.000 0.408 117 G N -0.520 108.263 108.800 -0.028 0.000 3.088 117 G HA2 0.354 4.314 3.960 0.000 0.000 0.217 117 G HA3 0.354 4.314 3.960 0.000 0.000 0.217 117 G C 1.346 176.068 174.900 -0.297 0.000 1.159 117 G CA 0.854 45.898 45.100 -0.092 0.000 0.760 117 G HN 1.082 nan 8.290 nan 0.000 0.550 118 G N -0.259 108.416 108.800 -0.208 0.000 3.088 118 G HA2 0.279 4.240 3.960 0.000 0.000 0.212 118 G HA3 0.279 4.240 3.960 0.000 0.000 0.212 118 G C 0.805 175.530 174.900 -0.292 0.000 1.173 118 G CA 0.886 45.782 45.100 -0.340 0.000 0.779 118 G HN 0.420 nan 8.290 nan 0.000 0.540 119 D N -0.182 120.086 120.400 -0.219 0.000 2.332 119 D HA 0.406 5.047 4.640 0.000 0.000 0.244 119 D C 0.813 176.997 176.300 -0.193 0.000 1.136 119 D CA 0.681 54.597 54.000 -0.140 0.000 0.884 119 D CB -0.797 39.960 40.800 -0.071 0.000 0.906 119 D HN 0.563 nan 8.370 nan 0.000 0.520 123 T N 2.425 116.973 114.554 -0.011 0.000 3.035 123 T HA 0.197 4.548 4.350 0.000 0.000 0.268 123 T C 1.501 176.215 174.700 0.023 0.000 1.109 123 T CA 1.167 63.272 62.100 0.008 0.000 1.119 123 T CB -0.264 68.593 68.868 -0.018 0.000 0.900 123 T HN 0.482 nan 8.240 nan 0.000 0.503 124 L N 0.144 121.372 121.223 0.009 0.000 2.416 124 L HA 0.144 4.485 4.340 0.000 0.000 0.216 124 L C 1.067 177.999 176.870 0.103 0.000 1.098 124 L CA 0.135 55.000 54.840 0.042 0.000 0.840 124 L CB -0.686 41.379 42.059 0.010 0.000 0.981 124 L HN -0.010 nan 8.230 nan 0.000 0.462 125 T N 1.335 115.978 114.554 0.148 0.000 2.800 125 T HA 0.172 4.522 4.350 0.000 0.000 0.283 125 T C 1.247 176.011 174.700 0.107 0.000 0.999 125 T CA 1.233 63.419 62.100 0.144 0.000 1.176 125 T CB 0.467 69.423 68.868 0.147 0.000 0.973 125 T HN 0.651 nan 8.240 nan 0.000 0.519 126 G N 3.170 112.027 108.800 0.096 0.000 2.253 126 G HA2 -0.257 3.704 3.960 0.000 0.000 0.251 126 G HA3 -0.257 3.704 3.960 0.000 0.000 0.251 126 G C 0.169 175.139 174.900 0.117 0.000 0.998 126 G CA 0.266 45.422 45.100 0.094 0.000 0.621 126 G HN 0.636 nan 8.290 nan 0.000 0.524 127 K N 0.789 121.257 120.400 0.114 0.000 2.087 127 K HA 0.587 4.907 4.320 0.000 0.000 0.255 127 K C -0.077 176.571 176.600 0.080 0.000 0.988 127 K CA -0.575 55.780 56.287 0.114 0.000 0.915 127 K CB 0.491 33.033 32.500 0.070 0.000 1.043 127 K HN 0.322 nan 8.250 nan 0.000 0.457 128 N N 0.099 118.837 118.700 0.063 0.000 2.414 128 N HA 0.242 4.982 4.740 0.000 0.000 0.256 128 N C -1.205 174.303 175.510 -0.002 0.000 1.029 128 N CA -0.527 52.551 53.050 0.047 0.000 0.948 128 N CB 0.930 39.459 38.487 0.070 0.000 1.102 128 N HN 0.083 nan 8.380 nan 0.000 0.496 129 V N 2.293 122.221 119.914 0.024 0.000 2.547 129 V HA 0.495 4.615 4.120 0.000 0.000 0.299 129 V C -0.342 175.782 176.094 0.050 0.000 1.040 129 V CA -0.901 61.409 62.300 0.017 0.000 0.913 129 V CB 1.478 33.315 31.823 0.023 0.000 0.992 129 V HN 0.480 nan 8.190 nan 0.000 0.449 130 L N 5.776 127.026 121.223 0.045 0.000 2.404 130 L HA 0.665 5.005 4.340 0.000 0.000 0.272 130 L C -0.824 176.095 176.870 0.081 0.000 0.980 130 L CA 0.135 55.027 54.840 0.087 0.000 0.836 130 L CB 1.229 43.327 42.059 0.065 0.000 1.238 130 L HN 0.560 nan 8.230 nan 0.000 0.408 131 I N 5.312 125.945 120.570 0.105 0.000 2.392 131 I HA 0.509 4.679 4.170 0.000 0.000 0.295 131 I C -0.680 175.509 176.117 0.121 0.000 0.985 131 I CA -0.981 60.361 61.300 0.069 0.000 1.221 131 I CB 1.870 39.899 38.000 0.049 0.000 1.366 131 I HN 0.274 nan 8.210 nan 0.000 0.467 132 V N 5.473 125.426 119.914 0.065 0.000 2.376 132 V HA 0.361 4.481 4.120 0.000 0.000 0.287 132 V C -0.241 175.939 176.094 0.144 0.000 1.015 132 V CA -0.536 61.859 62.300 0.158 0.000 0.834 132 V CB 1.418 33.372 31.823 0.217 0.000 1.001 132 V HN 0.744 nan 8.190 nan 0.000 0.428 133 E N 2.356 122.699 120.200 0.239 0.000 2.263 133 E HA 0.383 4.733 4.350 0.000 0.000 0.264 133 E C -0.140 176.613 176.600 0.255 0.000 0.923 133 E CA -0.543 55.976 56.400 0.199 0.000 0.802 133 E CB 2.085 31.868 29.700 0.139 0.000 1.228 133 E HN 0.781 nan 8.360 nan 0.000 0.417 134 D N 2.494 122.991 120.400 0.162 0.000 2.320 134 D HA 0.016 4.656 4.640 0.000 0.000 0.228 134 D C 0.778 177.050 176.300 -0.047 0.000 0.978 134 D CA 0.430 54.450 54.000 0.033 0.000 0.905 134 D CB 0.241 41.078 40.800 0.062 0.000 1.051 134 D HN 0.332 nan 8.370 nan 0.000 0.471 135 I N 0.172 120.742 120.570 0.000 0.000 2.545 135 I HA 0.409 4.579 4.170 0.000 0.000 0.292 135 I C -1.288 174.850 176.117 0.035 0.000 1.040 135 I CA -1.400 59.896 61.300 -0.008 0.000 1.068 135 I CB 2.393 40.368 38.000 -0.042 0.000 1.251 135 I HN 0.090 nan 8.210 nan 0.000 0.424 136 I N 6.450 127.046 120.570 0.044 0.000 2.377 136 I HA 0.447 4.617 4.170 0.000 0.000 0.293 136 I C -0.839 175.312 176.117 0.057 0.000 0.987 136 I CA -0.067 61.276 61.300 0.071 0.000 1.185 136 I CB 1.543 39.612 38.000 0.115 0.000 1.341 136 I HN 0.714 nan 8.210 nan 0.000 0.455 137 D N 3.185 123.626 120.400 0.068 0.000 2.931 137 D HA 0.032 4.672 4.640 0.000 0.000 0.241 137 D C 1.546 177.885 176.300 0.066 0.000 1.494 137 D CA 1.658 55.696 54.000 0.063 0.000 1.260 137 D CB 0.259 41.103 40.800 0.074 0.000 0.953 137 D HN 0.662 nan 8.370 nan 0.000 0.240 138 T N -2.420 112.175 114.554 0.070 0.000 3.067 138 T HA 0.311 4.661 4.350 0.000 0.000 0.261 138 T C 1.634 176.381 174.700 0.078 0.000 1.110 138 T CA 1.107 63.246 62.100 0.065 0.000 1.113 138 T CB 0.327 69.228 68.868 0.056 0.000 0.917 138 T HN 0.471 nan 8.240 nan 0.000 0.499 139 G N 1.587 110.445 108.800 0.096 0.000 2.253 139 G HA2 -0.361 3.600 3.960 0.000 0.000 0.251 139 G HA3 -0.361 3.600 3.960 0.000 0.000 0.251 139 G C 0.889 175.836 174.900 0.078 0.000 0.998 139 G CA 0.638 45.818 45.100 0.133 0.000 0.621 139 G HN 0.542 nan 8.290 nan 0.000 0.524 140 K N -0.093 120.340 120.400 0.055 0.000 2.032 140 K HA -0.205 4.115 4.320 0.000 0.000 0.218 140 K C 2.608 179.214 176.600 0.010 0.000 1.054 140 K CA 2.463 58.768 56.287 0.029 0.000 0.941 140 K CB -0.532 31.987 32.500 0.033 0.000 0.720 140 K HN 0.417 nan 8.250 nan 0.000 0.449 141 T N 1.064 115.632 114.554 0.023 0.000 2.653 141 T HA -0.249 4.101 4.350 0.000 0.000 0.268 141 T C 1.682 176.372 174.700 -0.016 0.000 1.035 141 T CA 2.101 64.209 62.100 0.014 0.000 1.154 141 T CB -0.223 68.666 68.868 0.036 0.000 0.862 141 T HN 0.259 nan 8.240 nan 0.000 0.441 142 M N 1.503 121.085 119.600 -0.029 0.000 2.123 142 M HA -0.063 4.417 4.480 0.000 0.000 0.263 142 M C 2.390 178.559 176.300 -0.219 0.000 1.069 142 M CA 1.705 56.940 55.300 -0.107 0.000 1.133 142 M CB -0.682 31.879 32.600 -0.065 0.000 1.356 142 M HN 0.387 nan 8.290 nan 0.000 0.415 143 Q N -1.121 118.552 119.800 -0.212 0.000 2.084 143 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 143 Q C 1.679 177.608 176.000 -0.119 0.000 0.978 143 Q CA 2.381 58.055 55.803 -0.215 0.000 0.844 143 Q CB -1.144 27.519 28.738 -0.124 0.000 0.898 143 Q HN 0.626 nan 8.270 nan 0.000 0.426 144 T N -1.249 113.264 114.554 -0.068 0.000 3.035 144 T HA -0.000 4.350 4.350 0.000 0.000 0.268 144 T C 1.691 176.369 174.700 -0.037 0.000 1.109 144 T CA 0.515 62.592 62.100 -0.038 0.000 1.119 144 T CB -0.096 68.763 68.868 -0.014 0.000 0.900 144 T HN 0.353 nan 8.240 nan 0.000 0.503 145 L N -0.252 120.935 121.223 -0.059 0.000 2.270 145 L HA 0.138 4.478 4.340 0.000 0.000 0.210 145 L C 2.027 178.866 176.870 -0.052 0.000 1.104 145 L CA 0.349 55.162 54.840 -0.045 0.000 0.804 145 L CB -0.116 41.916 42.059 -0.046 0.000 0.937 145 L HN 0.281 nan 8.230 nan 0.000 0.450 146 L N -0.974 120.188 121.223 -0.102 0.000 2.156 146 L HA -0.067 4.273 4.340 0.000 0.000 0.208 146 L C 2.650 179.501 176.870 -0.031 0.000 1.095 146 L CA 1.192 55.985 54.840 -0.078 0.000 0.770 146 L CB -1.583 40.401 42.059 -0.126 0.000 0.914 146 L HN 0.146 nan 8.230 nan 0.000 0.439 147 S N 1.381 117.060 115.700 -0.035 0.000 2.368 147 S HA -0.233 4.237 4.470 0.000 0.000 0.226 147 S C 1.937 176.546 174.600 0.015 0.000 1.044 147 S CA 2.091 60.283 58.200 -0.013 0.000 1.062 147 S CB -0.705 62.487 63.200 -0.013 0.000 0.931 147 S HN 0.563 nan 8.310 nan 0.000 0.440 148 L N 0.342 121.586 121.223 0.035 0.000 2.179 148 L HA 0.245 4.586 4.340 0.000 0.000 0.208 148 L C 2.175 179.152 176.870 0.179 0.000 1.096 148 L CA 1.035 55.933 54.840 0.096 0.000 0.779 148 L CB -0.823 41.301 42.059 0.108 0.000 0.922 148 L HN 0.149 nan 8.230 nan 0.000 0.443 149 V N 0.311 120.294 119.914 0.116 0.000 2.626 149 V HA -0.189 3.931 4.120 0.000 0.000 0.252 149 V C 2.945 179.146 176.094 0.177 0.000 1.067 149 V CA 1.828 64.219 62.300 0.151 0.000 1.081 149 V CB -0.483 31.375 31.823 0.059 0.000 0.686 149 V HN 0.723 nan 8.190 nan 0.000 0.468 150 R N -0.384 120.171 120.500 0.093 0.000 2.073 150 R HA -0.207 4.134 4.340 0.000 0.000 0.234 150 R C 2.328 178.635 176.300 0.012 0.000 1.134 150 R CA 2.204 58.332 56.100 0.048 0.000 0.952 150 R CB -0.355 29.954 30.300 0.015 0.000 0.850 150 R HN 0.627 nan 8.270 nan 0.000 0.433 151 Q N -0.910 118.876 119.800 -0.023 0.000 2.308 151 Q HA -0.219 4.122 4.340 0.000 0.000 0.209 151 Q C 1.216 176.965 176.000 -0.419 0.000 0.985 151 Q CA 1.541 57.228 55.803 -0.193 0.000 0.881 151 Q CB -0.064 28.508 28.738 -0.277 0.000 0.917 151 Q HN 0.499 nan 8.270 nan 0.000 0.443 152 Y N 0.089 120.392 120.300 0.005 0.000 2.529 152 Y HA -0.021 4.530 4.550 0.001 0.000 0.290 152 Y C 0.608 176.517 175.900 0.014 0.000 1.177 152 Y CA 0.365 58.471 58.100 0.010 0.000 1.305 152 Y CB 0.029 38.496 38.460 0.011 0.000 1.047 152 Y HN 0.150 nan 8.280 nan 0.000 0.522 153 N N -0.061 118.655 118.700 0.026 0.000 2.727 153 N HA -0.136 4.604 4.740 0.000 0.000 0.251 153 N C -2.963 172.593 175.510 0.076 0.000 1.040 153 N CA 0.112 53.183 53.050 0.034 0.000 0.712 153 N CB -0.548 37.944 38.487 0.008 0.000 0.912 153 N HN 0.106 nan 8.380 nan 0.000 0.545 154 P HA 0.046 nan 4.420 nan 0.000 0.270 154 P C 0.612 177.953 177.300 0.069 0.000 1.223 154 P CA -0.058 63.096 63.100 0.090 0.000 0.785 154 P CB 0.719 32.469 31.700 0.083 0.000 0.923 155 K N 1.203 121.646 120.400 0.072 0.000 2.288 155 K HA 0.058 4.378 4.320 0.000 0.000 0.201 155 K C 0.809 177.445 176.600 0.061 0.000 1.048 155 K CA 0.836 57.163 56.287 0.066 0.000 0.956 155 K CB 0.004 32.553 32.500 0.083 0.000 0.746 155 K HN 0.539 nan 8.250 nan 0.000 0.461 156 M N -0.501 119.137 119.600 0.063 0.000 2.624 156 M HA 0.166 4.646 4.480 0.000 0.000 0.286 156 M C -2.182 174.157 176.300 0.065 0.000 1.095 156 M CA -0.686 54.651 55.300 0.062 0.000 0.865 156 M CB 1.735 34.376 32.600 0.069 0.000 1.762 156 M HN -0.260 nan 8.290 nan 0.000 0.527 157 V N 3.760 123.714 119.914 0.066 0.000 2.567 157 V HA 0.551 4.672 4.120 0.000 0.000 0.298 157 V C -0.996 175.154 176.094 0.092 0.000 1.047 157 V CA -0.502 61.842 62.300 0.073 0.000 0.880 157 V CB 2.346 34.204 31.823 0.058 0.000 1.009 157 V HN 0.880 nan 8.190 nan 0.000 0.429 158 K N 2.983 123.463 120.400 0.135 0.000 2.185 158 K HA 0.841 5.161 4.320 0.000 0.000 0.240 158 K C -1.161 175.572 176.600 0.222 0.000 0.983 158 K CA -0.522 55.876 56.287 0.185 0.000 0.873 158 K CB 2.199 34.928 32.500 0.383 0.000 1.118 158 K HN 0.357 nan 8.250 nan 0.000 0.441 159 V N 1.933 121.983 119.914 0.228 0.000 2.462 159 V HA 0.547 4.667 4.120 0.000 0.000 0.288 159 V C -0.980 175.327 176.094 0.355 0.000 1.020 159 V CA -1.034 61.435 62.300 0.280 0.000 0.857 159 V CB 1.445 33.458 31.823 0.317 0.000 1.013 159 V HN 0.853 nan 8.190 nan 0.000 0.431 160 A N 3.650 126.737 122.820 0.444 0.000 2.306 160 A HA 0.907 5.227 4.320 0.000 0.000 0.314 160 A C 0.084 177.901 177.584 0.388 0.000 1.164 160 A CA -0.235 52.087 52.037 0.476 0.000 0.822 160 A CB 1.417 20.640 19.000 0.373 0.000 1.130 160 A HN 0.961 nan 8.150 nan 0.000 0.496 161 S N 1.802 117.698 115.700 0.326 0.000 2.546 161 S HA 0.469 4.939 4.470 0.000 0.000 0.274 161 S C 0.430 175.063 174.600 0.056 0.000 1.121 161 S CA -0.664 57.672 58.200 0.226 0.000 0.887 161 S CB 1.281 64.570 63.200 0.148 0.000 1.094 161 S HN 0.810 nan 8.310 nan 0.000 0.474 162 L N 1.872 122.933 121.223 -0.269 0.000 2.162 162 L HA 0.393 4.733 4.340 0.000 0.000 0.205 162 L C -0.856 175.954 176.870 -0.100 0.000 1.086 162 L CA 1.035 55.581 54.840 -0.491 0.000 0.778 162 L CB -0.034 41.281 42.059 -1.240 0.000 0.928 162 L HN 0.566 nan 8.230 nan 0.000 0.446 163 L N -0.831 120.352 121.223 -0.066 0.000 2.401 163 L HA 0.425 4.765 4.340 0.000 0.000 0.266 163 L C -0.730 176.150 176.870 0.017 0.000 0.991 163 L CA -0.396 54.453 54.840 0.016 0.000 0.818 163 L CB 1.930 43.975 42.059 -0.024 0.000 1.321 163 L HN -0.380 nan 8.230 nan 0.000 0.413 164 V N 3.122 123.056 119.914 0.032 0.000 2.380 164 V HA 0.342 4.462 4.120 0.000 0.000 0.272 164 V C 0.115 176.223 176.094 0.023 0.000 1.011 164 V CA -1.015 61.296 62.300 0.018 0.000 0.826 164 V CB 1.308 33.128 31.823 -0.005 0.000 1.040 164 V HN 0.615 nan 8.190 nan 0.000 0.441 165 K N 3.813 124.226 120.400 0.022 0.000 2.448 165 K HA 0.203 4.524 4.320 0.000 0.000 0.278 165 K C 0.654 177.268 176.600 0.024 0.000 1.009 165 K CA -0.054 56.247 56.287 0.024 0.000 0.995 165 K CB 0.474 32.987 32.500 0.021 0.000 0.917 165 K HN 0.727 nan 8.250 nan 0.000 0.481 166 R N 1.600 122.115 120.500 0.026 0.000 2.204 166 R HA 0.237 4.578 4.340 0.000 0.000 0.341 166 R C -1.139 175.175 176.300 0.023 0.000 1.035 166 R CA -0.503 55.609 56.100 0.020 0.000 0.887 166 R CB 0.595 30.905 30.300 0.017 0.000 1.114 166 R HN 0.371 nan 8.270 nan 0.000 0.473 167 T N 2.627 117.195 114.554 0.023 0.000 2.893 167 T HA 0.327 4.678 4.350 0.000 0.000 0.291 167 T C -2.010 172.704 174.700 0.022 0.000 1.028 167 T CA -1.768 60.347 62.100 0.025 0.000 0.995 167 T CB 1.966 70.854 68.868 0.032 0.000 1.051 167 T HN 0.306 nan 8.240 nan 0.000 0.470 168 P HA -0.074 nan 4.420 nan 0.000 0.223 168 P C 1.156 178.468 177.300 0.020 0.000 1.151 168 P CA 0.649 63.759 63.100 0.017 0.000 0.787 168 P CB 0.099 31.807 31.700 0.015 0.000 0.788 169 R N -0.866 119.649 120.500 0.025 0.000 2.319 169 R HA 0.192 4.532 4.340 0.000 0.000 0.204 169 R C 0.633 176.954 176.300 0.035 0.000 0.954 169 R CA -0.030 56.088 56.100 0.029 0.000 1.066 169 R CB -0.681 29.637 30.300 0.030 0.000 0.991 169 R HN -0.070 nan 8.270 nan 0.000 0.486 170 S N 0.553 116.274 115.700 0.034 0.000 2.560 170 S HA 0.038 4.509 4.470 0.000 0.000 0.284 170 S C 0.514 175.140 174.600 0.042 0.000 1.327 170 S CA -0.395 57.830 58.200 0.041 0.000 1.055 170 S CB 1.341 64.561 63.200 0.034 0.000 0.868 170 S HN 0.207 nan 8.310 nan 0.000 0.506 171 V N 5.006 124.953 119.914 0.055 0.000 3.039 171 V HA 0.376 4.497 4.120 0.000 0.000 0.369 171 V C 1.340 177.474 176.094 0.067 0.000 1.344 171 V CA 0.849 63.181 62.300 0.053 0.000 1.270 171 V CB -0.575 31.279 31.823 0.052 0.000 1.284 171 V HN 1.273 nan 8.190 nan 0.000 0.518 172 G N 0.248 109.086 108.800 0.063 0.000 2.184 172 G HA2 -0.358 3.602 3.960 0.000 0.000 0.264 172 G HA3 -0.358 3.602 3.960 0.000 0.000 0.264 172 G C 0.133 175.094 174.900 0.103 0.000 0.975 172 G CA 0.464 45.602 45.100 0.063 0.000 0.642 172 G HN 0.604 nan 8.290 nan 0.000 0.536 173 Y N 2.691 122.994 120.300 0.005 0.000 2.465 173 Y HA 0.458 5.008 4.550 0.001 0.000 0.331 173 Y C 0.825 176.723 175.900 -0.002 0.000 1.102 173 Y CA -0.398 57.703 58.100 0.003 0.000 1.358 173 Y CB 0.555 39.020 38.460 0.009 0.000 1.213 173 Y HN 0.331 nan 8.280 nan 0.000 0.525 174 K N 7.859 127.762 120.400 -0.829 0.000 2.616 174 K HA 0.425 4.745 4.320 0.000 0.000 0.241 174 K C -3.103 172.865 176.600 -1.055 0.000 0.961 174 K CA -1.939 53.924 56.287 -0.706 0.000 0.942 174 K CB 1.463 33.773 32.500 -0.318 0.000 1.153 174 K HN 0.308 nan 8.250 nan 0.000 0.452 175 P HA 0.029 nan 4.420 nan 0.000 0.270 175 P C -0.414 176.677 177.300 -0.349 0.000 1.227 175 P CA -0.086 62.698 63.100 -0.527 0.000 0.788 175 P CB 0.628 32.245 31.700 -0.139 0.000 0.926 176 D N -0.794 119.417 120.400 -0.316 0.000 2.234 176 D HA 0.029 4.669 4.640 0.000 0.000 0.205 176 D C -0.141 175.677 176.300 -0.804 0.000 0.962 176 D CA 1.340 54.953 54.000 -0.644 0.000 0.855 176 D CB -0.354 39.874 40.800 -0.952 0.000 0.951 176 D HN 0.260 nan 8.370 nan 0.000 0.500 177 F N 0.436 120.385 119.950 -0.001 0.000 2.507 177 F HA 0.441 4.969 4.527 0.001 0.000 0.328 177 F C -0.415 175.381 175.800 -0.006 0.000 1.136 177 F CA -1.332 56.668 58.000 0.000 0.000 0.930 177 F CB 1.655 40.678 39.000 0.038 0.000 1.166 177 F HN -0.381 nan 8.300 nan 0.000 0.436 178 V N 2.417 122.394 119.914 0.106 0.000 2.540 178 V HA 0.557 4.678 4.120 0.000 0.000 0.302 178 V C 0.622 176.677 176.094 -0.064 0.000 1.035 178 V CA -0.500 61.811 62.300 0.018 0.000 0.873 178 V CB 1.385 33.185 31.823 -0.038 0.000 0.992 178 V HN 0.930 nan 8.190 nan 0.000 0.428 179 G N 3.165 111.907 108.800 -0.096 0.000 2.417 179 G HA2 0.155 4.115 3.960 0.000 0.000 0.212 179 G HA3 0.155 4.115 3.960 0.000 0.000 0.212 179 G C -0.008 174.463 174.900 -0.716 0.000 1.187 179 G CA 0.653 45.541 45.100 -0.352 0.000 0.804 179 G HN 0.448 nan 8.290 nan 0.000 0.534 180 F N -0.822 119.090 119.950 -0.062 0.000 2.601 180 F HA 0.486 5.013 4.527 0.000 0.000 0.309 180 F C -0.501 175.270 175.800 -0.049 0.000 1.089 180 F CA -1.116 56.847 58.000 -0.061 0.000 0.940 180 F CB 2.456 41.412 39.000 -0.074 0.000 1.273 180 F HN -0.056 nan 8.300 nan 0.000 0.450 181 E N 4.454 124.736 120.200 0.136 0.000 2.165 181 E HA 0.621 4.971 4.350 0.000 0.000 0.266 181 E C -1.342 175.312 176.600 0.091 0.000 0.889 181 E CA -0.430 56.015 56.400 0.076 0.000 0.756 181 E CB 1.275 30.988 29.700 0.022 0.000 1.131 181 E HN 0.666 nan 8.360 nan 0.000 0.411 182 I N 1.292 121.915 120.570 0.089 0.000 2.910 182 I HA 0.595 4.765 4.170 0.000 0.000 0.310 182 I C -2.384 173.791 176.117 0.096 0.000 1.043 182 I CA -3.097 58.274 61.300 0.118 0.000 1.053 182 I CB 1.418 39.495 38.000 0.129 0.000 1.242 182 I HN 0.298 nan 8.210 nan 0.000 0.452 183 P HA -0.014 nan 4.420 nan 0.000 0.273 183 P C -0.840 176.486 177.300 0.043 0.000 1.250 183 P CA -0.063 63.088 63.100 0.086 0.000 0.793 183 P CB 0.422 32.189 31.700 0.112 0.000 1.011 184 D N 1.629 122.044 120.400 0.026 0.000 2.435 184 D HA 0.092 4.732 4.640 0.000 0.000 0.230 184 D C -0.470 175.828 176.300 -0.003 0.000 1.215 184 D CA 0.361 54.371 54.000 0.017 0.000 0.947 184 D CB -0.212 40.602 40.800 0.024 0.000 1.048 184 D HN 0.178 nan 8.370 nan 0.000 0.512 185 K N 1.927 122.303 120.400 -0.040 0.000 2.466 185 K HA 0.312 4.632 4.320 0.000 0.000 0.260 185 K C -0.962 175.598 176.600 -0.067 0.000 1.011 185 K CA -0.945 55.292 56.287 -0.083 0.000 0.871 185 K CB 1.773 34.143 32.500 -0.217 0.000 1.404 185 K HN 0.104 nan 8.250 nan 0.000 0.450 186 F N 2.888 122.722 119.950 -0.194 0.000 2.350 186 F HA 0.248 4.775 4.527 0.000 0.000 0.365 186 F C -0.250 175.396 175.800 -0.256 0.000 1.122 186 F CA -0.602 57.283 58.000 -0.190 0.000 1.139 186 F CB 0.553 39.452 39.000 -0.169 0.000 1.220 186 F HN 0.173 nan 8.300 nan 0.000 0.499 187 V N 5.111 124.564 119.914 -0.769 0.000 2.713 187 V HA 0.908 5.028 4.120 0.000 0.000 0.307 187 V C -0.531 175.173 176.094 -0.650 0.000 1.052 187 V CA -0.623 61.319 62.300 -0.598 0.000 0.967 187 V CB 1.180 32.762 31.823 -0.401 0.000 1.019 187 V HN 0.632 nan 8.190 nan 0.000 0.459 188 V N -0.913 118.714 119.914 -0.477 0.000 3.160 188 V HA 1.118 5.239 4.120 0.000 0.000 0.310 188 V C 0.217 176.165 176.094 -0.243 0.000 1.181 188 V CA -0.241 61.817 62.300 -0.404 0.000 1.047 188 V CB 0.907 32.299 31.823 -0.718 0.000 1.068 188 V HN 2.641 nan 8.190 nan 0.000 0.441 189 G N -0.412 108.321 108.800 -0.112 0.000 2.619 189 G HA2 0.300 4.260 3.960 0.000 0.000 0.686 189 G HA3 0.300 4.260 3.960 0.000 0.000 0.686 189 G C -0.564 174.396 174.900 0.100 0.000 1.256 189 G CA 0.417 45.521 45.100 0.006 0.000 0.826 189 G HN 2.601 nan 8.290 nan 0.000 0.619 190 Y N -1.277 119.024 120.300 0.001 0.000 2.801 190 Y HA -0.274 4.277 4.550 0.000 0.000 0.472 190 Y C 2.237 178.149 175.900 0.020 0.000 1.136 190 Y CA 4.639 62.759 58.100 0.033 0.000 2.759 190 Y CB -1.534 36.936 38.460 0.016 0.000 1.150 190 Y HN 2.380 nan 8.280 nan 0.000 0.614 191 A N -0.212 122.441 122.820 -0.279 0.000 2.571 191 A HA 0.569 4.889 4.320 0.000 0.000 0.274 191 A C -0.813 176.700 177.584 -0.118 0.000 1.196 191 A CA 0.121 51.936 52.037 -0.370 0.000 0.957 191 A CB 0.122 18.807 19.000 -0.525 0.000 1.150 191 A HN 0.195 nan 8.150 nan 0.000 0.539 192 L N 1.808 123.001 121.223 -0.050 0.000 2.317 192 L HA 0.502 4.842 4.340 0.000 0.000 0.281 192 L C -0.094 176.796 176.870 0.033 0.000 1.024 192 L CA -0.632 54.192 54.840 -0.026 0.000 0.810 192 L CB 1.479 43.478 42.059 -0.100 0.000 1.240 192 L HN 0.482 nan 8.230 nan 0.000 0.427 193 D N 0.709 121.176 120.400 0.111 0.000 2.585 193 D HA 0.334 4.974 4.640 0.000 0.000 0.254 193 D C -1.534 174.996 176.300 0.383 0.000 1.067 193 D CA -0.391 53.745 54.000 0.226 0.000 1.090 193 D CB 2.353 43.260 40.800 0.179 0.000 1.408 193 D HN 0.302 nan 8.370 nan 0.000 0.554 194 Y N 0.437 120.925 120.300 0.314 0.000 2.317 194 Y HA 0.223 4.773 4.550 0.000 0.000 0.325 194 Y C -0.578 175.517 175.900 0.325 0.000 1.066 194 Y CA -0.894 57.425 58.100 0.364 0.000 1.203 194 Y CB 0.263 39.047 38.460 0.540 0.000 1.127 194 Y HN 0.470 nan 8.280 nan 0.000 0.451 195 N N 4.517 123.197 118.700 -0.033 0.000 2.708 195 N HA -0.275 4.465 4.740 0.000 0.000 0.249 195 N C 0.117 175.600 175.510 -0.045 0.000 1.097 195 N CA 1.701 54.711 53.050 -0.066 0.000 0.710 195 N CB -0.983 37.429 38.487 -0.125 0.000 1.032 195 N HN 0.960 nan 8.380 nan 0.000 0.551 196 E N -4.401 115.784 120.200 -0.026 0.000 4.129 196 E HA -0.259 4.092 4.350 0.000 0.000 0.354 196 E C -0.704 175.747 176.600 -0.248 0.000 0.673 196 E CA 1.236 57.553 56.400 -0.139 0.000 1.347 196 E CB -1.227 28.346 29.700 -0.212 0.000 1.722 196 E HN 0.657 nan 8.360 nan 0.000 0.410 197 Y N -0.859 119.400 120.300 -0.068 0.000 2.488 197 Y HA 0.511 5.062 4.550 0.000 0.000 0.325 197 Y C 0.828 176.669 175.900 -0.098 0.000 1.204 197 Y CA -0.416 57.519 58.100 -0.275 0.000 1.229 197 Y CB 0.647 38.614 38.460 -0.822 0.000 1.274 197 Y HN 0.034 nan 8.280 nan 0.000 0.493 198 F N -1.627 118.312 119.950 -0.018 0.000 2.795 198 F HA -0.279 4.248 4.527 0.000 0.000 0.297 198 F C 1.303 177.098 175.800 -0.009 0.000 0.699 198 F CA 0.051 57.917 58.000 -0.223 0.000 1.384 198 F CB -1.274 37.530 39.000 -0.326 0.000 1.672 198 F HN 0.546 nan 8.300 nan 0.000 0.345 199 R N 0.961 121.574 120.500 0.188 0.000 2.189 199 R HA -0.076 4.265 4.340 0.000 0.000 0.218 199 R C 1.530 177.924 176.300 0.156 0.000 1.074 199 R CA 1.454 57.642 56.100 0.145 0.000 0.991 199 R CB -0.222 30.148 30.300 0.116 0.000 0.883 199 R HN 0.542 nan 8.270 nan 0.000 0.457 200 D N 0.265 120.805 120.400 0.234 0.000 2.328 200 D HA -0.033 4.607 4.640 0.000 0.000 0.221 200 D C 0.252 176.704 176.300 0.252 0.000 1.072 200 D CA -0.083 54.057 54.000 0.233 0.000 0.850 200 D CB 0.088 41.054 40.800 0.277 0.000 0.922 200 D HN 0.055 nan 8.370 nan 0.000 0.516 201 L N 1.777 123.154 121.223 0.258 0.000 2.287 201 L HA 0.349 4.689 4.340 0.000 0.000 0.287 201 L C -0.191 176.732 176.870 0.089 0.000 1.022 201 L CA -0.466 54.508 54.840 0.224 0.000 0.814 201 L CB 1.441 43.654 42.059 0.256 0.000 1.217 201 L HN -0.232 nan 8.230 nan 0.000 0.420 202 N N 1.367 120.026 118.700 -0.067 0.000 2.214 202 N HA 0.124 4.864 4.740 0.000 0.000 0.214 202 N C -0.610 174.845 175.510 -0.092 0.000 1.132 202 N CA -0.262 52.747 53.050 -0.068 0.000 0.856 202 N CB -0.376 38.027 38.487 -0.140 0.000 1.020 202 N HN 0.738 nan 8.380 nan 0.000 0.509 203 H N -0.964 118.173 119.070 0.112 0.000 2.499 203 H HA 0.484 5.041 4.556 0.000 0.000 0.340 203 H C -0.477 174.843 175.328 -0.012 0.000 1.148 203 H CA -1.084 54.969 56.048 0.007 0.000 1.215 203 H CB 1.968 31.665 29.762 -0.109 0.000 1.529 203 H HN -0.231 nan 8.280 nan 0.000 0.510 204 V N 3.296 123.245 119.914 0.059 0.000 2.427 204 V HA 0.080 4.200 4.120 0.000 0.000 0.268 204 V C -0.097 175.988 176.094 -0.015 0.000 1.046 204 V CA 0.040 62.328 62.300 -0.020 0.000 0.970 204 V CB -0.538 31.238 31.823 -0.077 0.000 1.001 204 V HN 0.836 nan 8.190 nan 0.000 0.476 205 C N 4.493 123.738 119.300 -0.092 0.000 2.771 205 C HA 0.700 5.160 4.460 0.000 0.000 0.333 205 C C 0.142 174.980 174.990 -0.253 0.000 1.267 205 C CA -0.907 58.045 59.018 -0.109 0.000 1.721 205 C CB 1.976 29.665 27.740 -0.084 0.000 2.222 205 C HN 0.548 nan 8.230 nan 0.000 0.485 206 V N 1.992 121.745 119.914 -0.269 0.000 2.567 206 V HA 0.374 4.494 4.120 0.000 0.000 0.289 206 V C 0.120 176.073 176.094 -0.235 0.000 1.049 206 V CA -0.179 61.925 62.300 -0.326 0.000 0.969 206 V CB 1.412 33.001 31.823 -0.391 0.000 0.995 206 V HN 0.728 nan 8.190 nan 0.000 0.471 207 I N 3.491 123.924 120.570 -0.229 0.000 2.713 207 I HA 0.427 4.597 4.170 0.000 0.000 0.300 207 I C 0.699 176.754 176.117 -0.104 0.000 1.009 207 I CA 0.046 61.229 61.300 -0.194 0.000 1.305 207 I CB 1.735 39.588 38.000 -0.246 0.000 1.430 207 I HN 0.848 nan 8.210 nan 0.000 0.546 208 S N 3.706 119.375 115.700 -0.052 0.000 2.654 208 S HA 0.253 4.723 4.470 0.000 0.000 0.283 208 S C 0.774 175.359 174.600 -0.026 0.000 1.180 208 S CA -0.598 57.588 58.200 -0.023 0.000 1.021 208 S CB 1.661 64.872 63.200 0.018 0.000 1.018 208 S HN 0.795 nan 8.310 nan 0.000 0.532 209 E N 0.785 120.970 120.200 -0.026 0.000 2.130 209 E HA -0.221 4.130 4.350 0.000 0.000 0.196 209 E C 2.021 178.611 176.600 -0.017 0.000 0.998 209 E CA 2.037 58.421 56.400 -0.027 0.000 0.806 209 E CB -0.426 29.261 29.700 -0.021 0.000 0.738 209 E HN 0.943 nan 8.360 nan 0.000 0.459 210 T N -2.520 112.031 114.554 -0.005 0.000 2.737 210 T HA -0.079 4.271 4.350 0.000 0.000 0.265 210 T C 2.006 176.699 174.700 -0.011 0.000 1.038 210 T CA 1.180 63.273 62.100 -0.012 0.000 1.144 210 T CB -0.933 67.934 68.868 -0.003 0.000 0.866 210 T HN 0.215 nan 8.240 nan 0.000 0.434 211 G N 2.998 111.832 108.800 0.057 0.000 2.459 211 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 211 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 211 G C 1.612 176.637 174.900 0.209 0.000 1.183 211 G CA 1.254 46.470 45.100 0.193 0.000 0.776 211 G HN 0.795 nan 8.290 nan 0.000 0.552 212 K N 0.649 121.081 120.400 0.053 0.000 2.360 212 K HA 0.218 4.538 4.320 0.000 0.000 0.201 212 K C 2.413 179.137 176.600 0.206 0.000 1.046 212 K CA 1.254 57.551 56.287 0.016 0.000 0.940 212 K CB -0.232 32.140 32.500 -0.214 0.000 0.748 212 K HN 0.269 nan 8.250 nan 0.000 0.465 213 A N 3.155 126.013 122.820 0.063 0.000 1.835 213 A HA -0.152 4.169 4.320 0.000 0.000 0.213 213 A C 2.005 179.565 177.584 -0.040 0.000 1.210 213 A CA 1.394 53.438 52.037 0.012 0.000 0.605 213 A CB -0.374 18.607 19.000 -0.032 0.000 0.860 213 A HN 0.482 nan 8.150 nan 0.000 0.447 214 K N -1.446 118.835 120.400 -0.199 0.000 2.362 214 K HA -0.083 4.237 4.320 0.000 0.000 0.200 214 K C -0.649 175.694 176.600 -0.427 0.000 1.046 214 K CA 0.752 56.816 56.287 -0.371 0.000 0.952 214 K CB -0.357 31.800 32.500 -0.572 0.000 0.753 214 K HN 0.465 nan 8.250 nan 0.000 0.466 215 Y N 1.215 121.555 120.300 0.066 0.000 2.385 215 Y HA 0.420 4.971 4.550 0.000 0.000 0.341 215 Y C 0.652 176.565 175.900 0.022 0.000 0.965 215 Y CA -0.837 57.268 58.100 0.008 0.000 1.180 215 Y CB 1.063 39.605 38.460 0.138 0.000 1.139 215 Y HN -0.070 nan 8.280 nan 0.000 0.502 216 K N 1.372 121.833 120.400 0.101 0.000 1.685 216 K HA 0.683 5.004 4.320 0.000 0.000 0.302 216 K C -0.485 176.136 176.600 0.036 0.000 0.904 216 K CA 0.061 56.347 56.287 -0.002 0.000 0.412 216 K CB 0.325 32.837 32.500 0.020 0.000 3.238 216 K HN 0.593 nan 8.250 nan 0.000 1.154 217 A N 0.000 122.838 122.820 0.029 0.000 2.254 217 A HA 0.000 4.320 4.320 0.000 0.000 0.244 217 A CA 0.000 52.055 52.037 0.030 0.000 0.836 217 A CB 0.000 19.036 19.000 0.061 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486