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 3p4p_1_C DATA FIRST_RESID 1 DATA SEQUENCE TTKRKPYVRP MTSTWWKKLP FYRFYMLREG TAVPAVWFSI ELIFGLFALK DATA SEQUENCE NGPEAWAGFV DFLQNPVIVI INLITLAAAL LHTKTWFELA PKAANIIVKD DATA SEQUENCE EKMGPEPIIK SLWAVTVVAT IVILFVALYW 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.703 174.700 0.005 0.000 1.109 1 T CA 0.000 62.102 62.100 0.004 0.000 1.349 1 T CB 0.000 68.870 68.868 0.004 0.000 0.612 2 T N 1.513 116.070 114.554 0.005 0.000 2.855 2 T HA 0.254 4.604 4.350 0.000 0.000 0.314 2 T C 1.062 175.767 174.700 0.007 0.000 1.077 2 T CA -0.084 62.020 62.100 0.006 0.000 1.095 2 T CB 0.454 69.326 68.868 0.007 0.000 0.987 2 T HN 0.634 nan 8.240 nan 0.000 0.546 3 K N 1.956 122.360 120.400 0.007 0.000 2.374 3 K HA 0.143 4.463 4.320 0.000 0.000 0.196 3 K C 0.651 177.257 176.600 0.011 0.000 1.023 3 K CA -0.098 56.193 56.287 0.008 0.000 1.103 3 K CB 0.330 32.834 32.500 0.006 0.000 0.848 3 K HN 0.473 nan 8.250 nan 0.000 0.528 4 R N 1.806 122.313 120.500 0.012 0.000 2.442 4 R HA 0.140 4.480 4.340 0.000 0.000 0.291 4 R C 0.147 176.461 176.300 0.023 0.000 1.069 4 R CA 0.214 56.324 56.100 0.017 0.000 1.022 4 R CB 0.544 30.854 30.300 0.015 0.000 0.976 4 R HN -0.136 nan 8.270 nan 0.000 0.443 5 K N 4.048 124.468 120.400 0.033 0.000 2.753 5 K HA 0.233 4.553 4.320 0.000 0.000 0.185 5 K C -2.378 174.266 176.600 0.074 0.000 1.071 5 K CA -1.675 54.640 56.287 0.047 0.000 0.999 5 K CB 1.354 33.882 32.500 0.047 0.000 1.244 5 K HN 0.363 nan 8.250 nan 0.000 0.594 6 P HA -0.094 nan 4.420 nan 0.000 0.257 6 P C -1.108 176.254 177.300 0.103 0.000 1.189 6 P CA 0.114 63.256 63.100 0.069 0.000 0.780 6 P CB -0.043 31.675 31.700 0.030 0.000 0.772 7 Y N 4.165 124.464 120.300 -0.002 0.000 2.383 7 Y HA 0.296 4.845 4.550 -0.000 0.000 0.344 7 Y C -0.196 175.703 175.900 -0.002 0.000 0.986 7 Y CA -0.512 57.587 58.100 -0.001 0.000 1.175 7 Y CB 0.795 39.255 38.460 -0.000 0.000 1.152 7 Y HN 0.086 nan 8.280 nan 0.000 0.511 8 V N 8.419 128.032 119.914 -0.503 0.000 2.288 8 V HA 0.331 4.451 4.120 0.000 0.000 0.266 8 V C 0.099 175.894 176.094 -0.498 0.000 1.048 8 V CA -0.748 61.336 62.300 -0.360 0.000 0.842 8 V CB 0.106 31.798 31.823 -0.218 0.000 1.064 8 V HN 0.713 nan 8.190 nan 0.000 0.472 9 R N 5.058 125.366 120.500 -0.320 0.000 2.583 9 R HA 0.190 4.530 4.340 0.000 0.000 0.274 9 R C -2.076 174.148 176.300 -0.126 0.000 0.998 9 R CA -0.747 55.251 56.100 -0.170 0.000 1.081 9 R CB 0.160 30.465 30.300 0.008 0.000 0.940 9 R HN 0.490 nan 8.270 nan 0.000 0.413 10 P HA 0.108 nan 4.420 nan 0.000 0.284 10 P C -1.091 176.202 177.300 -0.013 0.000 1.253 10 P CA -0.571 62.499 63.100 -0.049 0.000 0.800 10 P CB 0.932 32.616 31.700 -0.026 0.000 0.961 11 M N 2.261 121.852 119.600 -0.015 0.000 2.047 11 M HA 0.322 4.802 4.480 0.000 0.000 0.342 11 M C -0.142 176.194 176.300 0.060 0.000 1.058 11 M CA 0.117 55.416 55.300 -0.002 0.000 0.991 11 M CB 0.587 33.143 32.600 -0.074 0.000 1.474 11 M HN 0.298 nan 8.290 nan 0.000 0.419 12 T N 1.064 115.689 114.554 0.118 0.000 2.897 12 T HA 0.434 4.784 4.350 0.000 0.000 0.278 12 T C 1.065 175.935 174.700 0.284 0.000 0.981 12 T CA 0.002 62.187 62.100 0.142 0.000 0.973 12 T CB 0.861 69.777 68.868 0.079 0.000 1.092 12 T HN 0.782 nan 8.240 nan 0.000 0.543 13 S N -0.127 115.705 115.700 0.220 0.000 2.603 13 S HA -0.013 4.457 4.470 0.000 0.000 0.220 13 S C 1.605 176.222 174.600 0.028 0.000 0.967 13 S CA 0.790 59.160 58.200 0.283 0.000 0.920 13 S CB -0.649 62.685 63.200 0.225 0.000 0.773 13 S HN 0.854 nan 8.310 nan 0.000 0.529 14 T N -1.383 113.078 114.554 -0.155 0.000 3.086 14 T HA 0.082 4.432 4.350 0.000 0.000 0.250 14 T C 1.582 175.846 174.700 -0.728 0.000 1.074 14 T CA -0.233 61.528 62.100 -0.565 0.000 0.988 14 T CB -0.808 67.864 68.868 -0.326 0.000 0.988 14 T HN 0.738 nan 8.240 nan 0.000 0.530 15 W N 1.908 123.012 121.300 -0.327 0.000 2.331 15 W HA -0.110 4.550 4.660 0.001 0.000 0.291 15 W C 1.521 177.976 176.519 -0.106 0.000 1.214 15 W CA 0.662 57.912 57.345 -0.159 0.000 1.228 15 W CB -1.166 28.264 29.460 -0.050 0.000 1.135 15 W HN 0.582 nan 8.180 nan 0.000 0.537 16 W N 1.466 122.216 121.300 -0.916 0.000 3.139 16 W HA 0.235 4.895 4.660 -0.000 0.000 0.260 16 W C 1.422 177.842 176.519 -0.165 0.000 1.312 16 W CA 0.208 57.033 57.345 -0.868 0.000 1.606 16 W CB -1.027 27.448 29.460 -1.643 0.000 1.118 16 W HN -0.068 nan 8.180 nan 0.000 0.675 17 K N 1.105 121.060 120.400 -0.741 0.000 2.217 17 K HA -0.107 4.213 4.320 0.000 0.000 0.202 17 K C 2.013 178.571 176.600 -0.070 0.000 1.051 17 K CA 0.873 56.894 56.287 -0.443 0.000 0.952 17 K CB 0.024 32.106 32.500 -0.698 0.000 0.736 17 K HN -0.140 nan 8.250 nan 0.000 0.453 18 K N 1.238 121.637 120.400 -0.002 0.000 1.965 18 K HA -0.085 4.235 4.320 0.000 0.000 0.220 18 K C 1.180 177.858 176.600 0.131 0.000 1.046 18 K CA 0.757 57.098 56.287 0.090 0.000 0.974 18 K CB -0.852 31.754 32.500 0.175 0.000 0.738 18 K HN 0.076 nan 8.250 nan 0.000 0.444 19 L N 3.298 124.647 121.223 0.209 0.000 2.410 19 L HA 0.051 4.391 4.340 0.000 0.000 0.273 19 L C -1.518 175.447 176.870 0.159 0.000 1.152 19 L CA -1.311 53.577 54.840 0.080 0.000 0.855 19 L CB 0.636 42.543 42.059 -0.254 0.000 1.129 19 L HN -0.001 nan 8.230 nan 0.000 0.463 20 P HA -0.189 nan 4.420 nan 0.000 0.219 20 P C 1.416 178.851 177.300 0.224 0.000 1.146 20 P CA 1.160 64.360 63.100 0.166 0.000 0.808 20 P CB 0.087 31.856 31.700 0.114 0.000 0.779 21 F N -1.396 118.571 119.950 0.029 0.000 2.259 21 F HA -0.172 4.355 4.527 0.000 0.000 0.298 21 F C 1.880 177.840 175.800 0.268 0.000 1.088 21 F CA 1.331 59.366 58.000 0.058 0.000 1.358 21 F CB -0.429 38.509 39.000 -0.103 0.000 1.040 21 F HN -0.137 nan 8.300 nan 0.000 0.505 22 Y N 0.433 121.048 120.300 0.526 0.000 2.263 22 Y HA -0.067 4.483 4.550 -0.000 0.000 0.292 22 Y C 2.520 178.654 175.900 0.389 0.000 1.130 22 Y CA 0.960 59.359 58.100 0.497 0.000 1.179 22 Y CB -1.140 37.621 38.460 0.502 0.000 0.998 22 Y HN -0.019 nan 8.280 nan 0.000 0.532 23 R N -0.890 119.902 120.500 0.488 0.000 2.080 23 R HA -0.223 4.117 4.340 0.000 0.000 0.236 23 R C 2.198 178.635 176.300 0.228 0.000 1.137 23 R CA 1.996 58.309 56.100 0.355 0.000 0.943 23 R CB -0.980 29.500 30.300 0.300 0.000 0.846 23 R HN 0.278 nan 8.270 nan 0.000 0.431 24 F N 0.545 120.544 119.950 0.081 0.000 2.161 24 F HA -0.292 4.235 4.527 -0.000 0.000 0.300 24 F C 2.234 178.036 175.800 0.003 0.000 1.089 24 F CA 1.568 59.563 58.000 -0.009 0.000 1.282 24 F CB -0.357 38.581 39.000 -0.102 0.000 1.010 24 F HN 0.067 nan 8.300 nan 0.000 0.485 25 Y N 0.040 120.398 120.300 0.096 0.000 2.145 25 Y HA -0.270 4.280 4.550 0.000 0.000 0.286 25 Y C 2.228 178.083 175.900 -0.075 0.000 1.145 25 Y CA 1.893 60.023 58.100 0.050 0.000 1.148 25 Y CB -0.455 38.137 38.460 0.220 0.000 0.981 25 Y HN -0.014 nan 8.280 nan 0.000 0.507 26 M N 0.008 119.474 119.600 -0.223 0.000 2.082 26 M HA -0.240 4.240 4.480 0.000 0.000 0.258 26 M C 2.211 178.243 176.300 -0.447 0.000 1.069 26 M CA 1.307 56.320 55.300 -0.478 0.000 1.102 26 M CB -1.378 30.881 32.600 -0.568 0.000 1.336 26 M HN 0.397 nan 8.290 nan 0.000 0.404 27 L N -0.146 120.860 121.223 -0.362 0.000 2.012 27 L HA -0.224 4.116 4.340 0.000 0.000 0.210 27 L C 2.676 179.300 176.870 -0.410 0.000 1.073 27 L CA 1.731 56.350 54.840 -0.368 0.000 0.748 27 L CB -1.030 40.798 42.059 -0.385 0.000 0.891 27 L HN 0.399 nan 8.230 nan 0.000 0.431 28 R N 0.340 120.532 120.500 -0.514 0.000 2.091 28 R HA -0.177 4.163 4.340 0.000 0.000 0.238 28 R C 1.712 177.850 176.300 -0.269 0.000 1.136 28 R CA 1.333 57.201 56.100 -0.387 0.000 0.959 28 R CB -0.094 30.009 30.300 -0.329 0.000 0.856 28 R HN 0.399 nan 8.270 nan 0.000 0.437 29 E N -0.574 119.394 120.200 -0.387 0.000 2.418 29 E HA -0.059 4.291 4.350 0.000 0.000 0.197 29 E C 1.715 178.163 176.600 -0.254 0.000 1.026 29 E CA 0.883 57.087 56.400 -0.327 0.000 0.862 29 E CB -0.108 29.297 29.700 -0.492 0.000 0.799 29 E HN 0.580 nan 8.360 nan 0.000 0.518 30 G N 1.628 110.266 108.800 -0.269 0.000 2.448 30 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 30 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 30 G C 1.769 176.574 174.900 -0.157 0.000 1.135 30 G CA 1.365 46.338 45.100 -0.213 0.000 0.784 30 G HN 0.388 nan 8.290 nan 0.000 0.543 31 T N -0.287 114.178 114.554 -0.148 0.000 2.822 31 T HA -0.018 4.332 4.350 0.000 0.000 0.270 31 T C 2.511 177.138 174.700 -0.122 0.000 1.064 31 T CA 1.707 63.738 62.100 -0.114 0.000 1.131 31 T CB -0.408 68.415 68.868 -0.074 0.000 0.858 31 T HN 0.364 nan 8.240 nan 0.000 0.483 32 A N 1.121 123.864 122.820 -0.128 0.000 1.917 32 A HA -0.037 4.283 4.320 0.000 0.000 0.219 32 A C 2.658 180.200 177.584 -0.070 0.000 1.182 32 A CA 1.928 53.896 52.037 -0.116 0.000 0.633 32 A CB -1.278 17.664 19.000 -0.096 0.000 0.819 32 A HN 0.447 nan 8.150 nan 0.000 0.448 33 V N 0.385 120.262 119.914 -0.062 0.000 2.237 33 V HA -0.164 3.956 4.120 0.000 0.000 0.245 33 V C -0.160 175.962 176.094 0.046 0.000 1.046 33 V CA 2.600 64.886 62.300 -0.023 0.000 1.007 33 V CB -1.339 30.451 31.823 -0.055 0.000 0.638 33 V HN 0.417 nan 8.190 nan 0.000 0.445 34 P HA -0.046 nan 4.420 nan 0.000 0.223 34 P C 1.503 178.939 177.300 0.227 0.000 1.151 34 P CA 1.495 64.688 63.100 0.155 0.000 0.787 34 P CB -0.105 31.628 31.700 0.055 0.000 0.788 35 A N -0.269 122.594 122.820 0.071 0.000 1.858 35 A HA -0.169 4.151 4.320 0.000 0.000 0.216 35 A C 2.339 179.974 177.584 0.085 0.000 1.190 35 A CA 1.870 53.927 52.037 0.034 0.000 0.617 35 A CB -1.712 17.220 19.000 -0.114 0.000 0.827 35 A HN 0.024 nan 8.150 nan 0.000 0.443 36 V N -0.362 119.584 119.914 0.054 0.000 2.392 36 V HA -0.275 3.845 4.120 0.000 0.000 0.249 36 V C 2.310 178.455 176.094 0.084 0.000 1.059 36 V CA 1.925 64.250 62.300 0.042 0.000 1.051 36 V CB -0.909 30.927 31.823 0.023 0.000 0.658 36 V HN 0.883 nan 8.190 nan 0.000 0.455 37 W N 0.029 121.320 121.300 -0.014 0.000 2.358 37 W HA -0.267 4.393 4.660 -0.000 0.000 0.303 37 W C 2.326 178.861 176.519 0.028 0.000 1.208 37 W CA 1.676 59.017 57.345 -0.007 0.000 1.274 37 W CB -0.673 28.796 29.460 0.015 0.000 1.138 37 W HN 0.371 nan 8.180 nan 0.000 0.515 38 F N 2.245 122.022 119.950 -0.287 0.000 2.171 38 F HA -0.175 4.352 4.527 -0.000 0.000 0.300 38 F C 2.720 178.338 175.800 -0.304 0.000 1.090 38 F CA 2.380 60.161 58.000 -0.365 0.000 1.293 38 F CB -0.850 38.095 39.000 -0.091 0.000 1.013 38 F HN -0.232 nan 8.300 nan 0.000 0.486 39 S N 0.267 115.826 115.700 -0.235 0.000 2.382 39 S HA -0.127 4.343 4.470 0.000 0.000 0.228 39 S C 2.037 176.414 174.600 -0.372 0.000 1.027 39 S CA 1.063 59.093 58.200 -0.283 0.000 0.991 39 S CB -0.333 62.787 63.200 -0.134 0.000 0.823 39 S HN 0.229 nan 8.310 nan 0.000 0.469 40 I N 2.038 122.360 120.570 -0.414 0.000 2.099 40 I HA -0.169 4.001 4.170 0.000 0.000 0.239 40 I C 2.351 177.958 176.117 -0.849 0.000 1.066 40 I CA 1.502 62.456 61.300 -0.576 0.000 1.324 40 I CB -1.610 36.073 38.000 -0.529 0.000 1.037 40 I HN 0.379 nan 8.210 nan 0.000 0.401 41 E N 0.491 120.137 120.200 -0.924 0.000 2.070 41 E HA -0.235 4.115 4.350 0.000 0.000 0.197 41 E C 2.377 178.788 176.600 -0.314 0.000 1.004 41 E CA 1.148 57.121 56.400 -0.711 0.000 0.805 41 E CB -0.247 29.056 29.700 -0.662 0.000 0.744 41 E HN 0.429 nan 8.360 nan 0.000 0.451 42 L N 0.553 121.498 121.223 -0.463 0.000 2.127 42 L HA -0.227 4.113 4.340 0.000 0.000 0.211 42 L C 2.418 179.221 176.870 -0.111 0.000 1.089 42 L CA 0.974 55.635 54.840 -0.298 0.000 0.757 42 L CB -0.461 41.337 42.059 -0.434 0.000 0.899 42 L HN 0.211 nan 8.230 nan 0.000 0.434 43 I N -1.145 119.341 120.570 -0.139 0.000 2.163 43 I HA -0.280 3.890 4.170 0.000 0.000 0.240 43 I C 2.406 178.732 176.117 0.348 0.000 1.081 43 I CA 1.044 62.388 61.300 0.074 0.000 1.353 43 I CB -0.371 37.629 38.000 0.001 0.000 1.054 43 I HN 0.043 nan 8.210 nan 0.000 0.407 44 F N 1.414 121.453 119.950 0.150 0.000 2.115 44 F HA -0.222 4.305 4.527 0.000 0.000 0.300 44 F C 2.535 178.522 175.800 0.313 0.000 1.092 44 F CA 1.265 59.422 58.000 0.263 0.000 1.245 44 F CB -1.994 37.135 39.000 0.214 0.000 0.995 44 F HN 0.080 nan 8.300 nan 0.000 0.481 45 G N -0.037 108.953 108.800 0.317 0.000 2.433 45 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 45 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 45 G C 1.699 176.543 174.900 -0.095 0.000 1.186 45 G CA 0.741 45.574 45.100 -0.446 0.000 0.779 45 G HN 0.325 nan 8.290 nan 0.000 0.543 46 L N -0.528 120.668 121.223 -0.044 0.000 2.197 46 L HA -0.004 4.336 4.340 0.000 0.000 0.215 46 L C 2.254 178.948 176.870 -0.293 0.000 1.095 46 L CA 1.584 56.314 54.840 -0.184 0.000 0.764 46 L CB -0.451 41.478 42.059 -0.215 0.000 0.897 46 L HN 0.244 nan 8.230 nan 0.000 0.436 47 F N -1.914 118.051 119.950 0.025 0.000 2.500 47 F HA 0.242 4.769 4.527 -0.000 0.000 0.285 47 F C 2.329 178.160 175.800 0.051 0.000 1.088 47 F CA 0.649 58.672 58.000 0.037 0.000 1.432 47 F CB -0.802 38.236 39.000 0.063 0.000 1.131 47 F HN 0.027 nan 8.300 nan 0.000 0.582 48 A N -0.006 122.970 122.820 0.259 0.000 1.972 48 A HA -0.167 4.153 4.320 0.000 0.000 0.219 48 A C 2.053 179.765 177.584 0.212 0.000 1.169 48 A CA 1.387 53.562 52.037 0.230 0.000 0.635 48 A CB -0.957 18.214 19.000 0.284 0.000 0.810 48 A HN 0.334 nan 8.150 nan 0.000 0.446 49 L N -0.537 120.768 121.223 0.138 0.000 2.083 49 L HA -0.128 4.212 4.340 0.000 0.000 0.209 49 L C 2.246 179.053 176.870 -0.105 0.000 1.083 49 L CA 1.782 56.579 54.840 -0.071 0.000 0.752 49 L CB -0.281 41.602 42.059 -0.293 0.000 0.899 49 L HN 0.157 nan 8.230 nan 0.000 0.433 50 K N -0.275 120.070 120.400 -0.093 0.000 2.097 50 K HA -0.066 4.254 4.320 0.000 0.000 0.205 50 K C 1.472 178.064 176.600 -0.014 0.000 1.050 50 K CA 1.459 57.689 56.287 -0.096 0.000 0.938 50 K CB -0.457 31.954 32.500 -0.148 0.000 0.718 50 K HN 0.498 nan 8.250 nan 0.000 0.442 51 N N 0.051 118.780 118.700 0.048 0.000 2.362 51 N HA 0.080 4.820 4.740 0.000 0.000 0.204 51 N C 0.105 175.648 175.510 0.054 0.000 1.166 51 N CA 0.152 53.238 53.050 0.060 0.000 0.831 51 N CB 0.600 39.138 38.487 0.086 0.000 1.008 51 N HN 0.222 nan 8.380 nan 0.000 0.472 52 G N 0.849 109.674 108.800 0.041 0.000 2.756 52 G HA2 -0.187 3.773 3.960 0.000 0.000 0.678 52 G HA3 -0.187 3.773 3.960 0.000 0.000 0.678 52 G C -2.122 172.842 174.900 0.107 0.000 1.349 52 G CA -1.097 44.028 45.100 0.041 0.000 0.847 52 G HN -0.061 nan 8.290 nan 0.000 0.548 53 P HA -0.084 nan 4.420 nan 0.000 0.218 53 P C 1.681 179.083 177.300 0.170 0.000 1.146 53 P CA 1.648 64.849 63.100 0.168 0.000 0.813 53 P CB 0.169 31.930 31.700 0.103 0.000 0.778 54 E N -0.338 119.930 120.200 0.114 0.000 2.023 54 E HA -0.165 4.185 4.350 0.000 0.000 0.196 54 E C 2.127 178.791 176.600 0.107 0.000 1.003 54 E CA 1.834 58.288 56.400 0.091 0.000 0.809 54 E CB -1.239 28.497 29.700 0.060 0.000 0.755 54 E HN 0.162 nan 8.360 nan 0.000 0.449 55 A N 1.367 124.262 122.820 0.125 0.000 1.872 55 A HA -0.147 4.173 4.320 0.000 0.000 0.214 55 A C 2.134 179.838 177.584 0.200 0.000 1.187 55 A CA 1.258 53.375 52.037 0.133 0.000 0.614 55 A CB -1.215 17.860 19.000 0.126 0.000 0.826 55 A HN 0.548 nan 8.150 nan 0.000 0.442 56 W N 0.958 122.290 121.300 0.054 0.000 2.325 56 W HA -0.256 4.404 4.660 -0.000 0.000 0.299 56 W C 2.030 178.633 176.519 0.140 0.000 1.215 56 W CA 2.169 59.544 57.345 0.051 0.000 1.244 56 W CB -0.150 29.297 29.460 -0.021 0.000 1.140 56 W HN 0.416 nan 8.180 nan 0.000 0.523 57 A N 0.657 123.506 122.820 0.048 0.000 1.970 57 A HA 0.044 4.364 4.320 0.000 0.000 0.216 57 A C 2.221 179.783 177.584 -0.037 0.000 1.170 57 A CA 1.629 53.639 52.037 -0.045 0.000 0.645 57 A CB -1.450 17.591 19.000 0.068 0.000 0.816 57 A HN 0.342 nan 8.150 nan 0.000 0.447 58 G N -1.694 107.119 108.800 0.022 0.000 2.484 58 G HA2 -0.104 3.856 3.960 0.000 0.000 0.218 58 G HA3 -0.104 3.856 3.960 0.000 0.000 0.218 58 G C 1.334 176.255 174.900 0.035 0.000 1.130 58 G CA 0.895 46.010 45.100 0.025 0.000 0.784 58 G HN 0.483 nan 8.290 nan 0.000 0.543 59 F N 1.075 120.939 119.950 -0.144 0.000 2.098 59 F HA -0.032 4.495 4.527 -0.000 0.000 0.294 59 F C 2.601 178.309 175.800 -0.153 0.000 1.107 59 F CA 1.187 59.096 58.000 -0.152 0.000 1.234 59 F CB -0.005 38.819 39.000 -0.294 0.000 1.002 59 F HN -0.014 nan 8.300 nan 0.000 0.472 60 V N 0.272 120.140 119.914 -0.076 0.000 2.594 60 V HA -0.279 3.841 4.120 0.000 0.000 0.253 60 V C 1.914 177.966 176.094 -0.071 0.000 1.069 60 V CA 2.086 64.312 62.300 -0.125 0.000 1.082 60 V CB -0.762 30.908 31.823 -0.255 0.000 0.680 60 V HN 0.374 nan 8.190 nan 0.000 0.469 61 D N -0.402 119.972 120.400 -0.043 0.000 2.183 61 D HA -0.169 4.471 4.640 0.000 0.000 0.203 61 D C 1.891 178.182 176.300 -0.015 0.000 0.969 61 D CA 0.957 54.944 54.000 -0.020 0.000 0.842 61 D CB -0.099 40.702 40.800 0.001 0.000 0.957 61 D HN 0.434 nan 8.370 nan 0.000 0.484 62 F N 0.861 120.710 119.950 -0.168 0.000 2.051 62 F HA -0.100 4.427 4.527 -0.000 0.000 0.296 62 F C 2.040 177.743 175.800 -0.161 0.000 1.122 62 F CA 1.274 59.162 58.000 -0.187 0.000 1.201 62 F CB -0.289 38.527 39.000 -0.307 0.000 0.978 62 F HN -0.093 nan 8.300 nan 0.000 0.472 63 L N 0.248 121.247 121.223 -0.373 0.000 2.127 63 L HA -0.265 4.075 4.340 0.000 0.000 0.211 63 L C 2.492 179.212 176.870 -0.249 0.000 1.089 63 L CA 1.732 56.358 54.840 -0.357 0.000 0.757 63 L CB -0.915 41.076 42.059 -0.114 0.000 0.899 63 L HN 0.355 nan 8.230 nan 0.000 0.434 64 Q N 0.282 119.980 119.800 -0.170 0.000 2.436 64 Q HA -0.102 4.238 4.340 0.000 0.000 0.209 64 Q C 0.853 176.779 176.000 -0.122 0.000 0.965 64 Q CA 0.081 55.821 55.803 -0.107 0.000 0.910 64 Q CB 0.124 28.825 28.738 -0.062 0.000 0.980 64 Q HN 0.330 nan 8.270 nan 0.000 0.491 65 N N 1.307 119.892 118.700 -0.192 0.000 2.447 65 N HA -0.032 4.708 4.740 0.000 0.000 0.263 65 N C -1.811 173.611 175.510 -0.147 0.000 1.226 65 N CA -1.112 51.839 53.050 -0.164 0.000 0.906 65 N CB 1.218 39.580 38.487 -0.209 0.000 1.060 65 N HN 0.096 nan 8.380 nan 0.000 0.468 66 P HA -0.154 nan 4.420 nan 0.000 0.218 66 P C 1.222 178.478 177.300 -0.074 0.000 1.146 66 P CA 0.962 64.020 63.100 -0.069 0.000 0.813 66 P CB 0.431 32.102 31.700 -0.048 0.000 0.778 67 V N 0.221 120.083 119.914 -0.087 0.000 2.379 67 V HA -0.139 3.981 4.120 0.000 0.000 0.243 67 V C 2.636 178.666 176.094 -0.106 0.000 1.035 67 V CA 1.139 63.388 62.300 -0.085 0.000 1.035 67 V CB -0.961 30.819 31.823 -0.072 0.000 0.673 67 V HN -0.046 nan 8.190 nan 0.000 0.457 68 I N 0.506 120.981 120.570 -0.159 0.000 2.335 68 I HA -0.181 3.990 4.170 0.000 0.000 0.251 68 I C 2.440 178.504 176.117 -0.088 0.000 1.129 68 I CA 1.399 62.592 61.300 -0.178 0.000 1.402 68 I CB -1.292 36.368 38.000 -0.567 0.000 1.069 68 I HN 0.167 nan 8.210 nan 0.000 0.424 69 V N 0.898 120.753 119.914 -0.099 0.000 2.307 69 V HA -0.242 3.878 4.120 0.000 0.000 0.245 69 V C 2.481 178.559 176.094 -0.027 0.000 1.045 69 V CA 1.613 63.884 62.300 -0.048 0.000 1.024 69 V CB -0.364 31.429 31.823 -0.049 0.000 0.651 69 V HN 0.250 nan 8.190 nan 0.000 0.449 70 I N -0.349 120.193 120.570 -0.046 0.000 2.179 70 I HA -0.238 3.932 4.170 0.000 0.000 0.242 70 I C 2.327 178.413 176.117 -0.051 0.000 1.088 70 I CA 1.685 62.958 61.300 -0.045 0.000 1.357 70 I CB -0.306 37.662 38.000 -0.053 0.000 1.051 70 I HN 0.214 nan 8.210 nan 0.000 0.409 71 I N 0.805 121.327 120.570 -0.079 0.000 2.113 71 I HA -0.423 3.747 4.170 0.000 0.000 0.242 71 I C 2.067 178.182 176.117 -0.003 0.000 1.057 71 I CA 2.102 63.329 61.300 -0.122 0.000 1.314 71 I CB -0.783 37.078 38.000 -0.233 0.000 1.022 71 I HN 0.377 nan 8.210 nan 0.000 0.408 72 N N 0.464 119.224 118.700 0.100 0.000 2.244 72 N HA -0.120 4.620 4.740 0.000 0.000 0.183 72 N C 1.955 177.496 175.510 0.052 0.000 1.016 72 N CA 0.713 53.856 53.050 0.155 0.000 0.866 72 N CB 0.000 38.590 38.487 0.172 0.000 0.980 72 N HN 0.270 nan 8.380 nan 0.000 0.430 73 L N 1.138 122.371 121.223 0.016 0.000 1.955 73 L HA -0.197 4.143 4.340 0.000 0.000 0.213 73 L C 2.216 179.077 176.870 -0.015 0.000 1.072 73 L CA 1.176 56.014 54.840 -0.004 0.000 0.755 73 L CB -0.627 41.427 42.059 -0.009 0.000 0.888 73 L HN 0.174 nan 8.230 nan 0.000 0.432 74 I N -0.294 120.261 120.570 -0.025 0.000 2.143 74 I HA -0.406 3.764 4.170 0.000 0.000 0.245 74 I C 2.540 178.637 176.117 -0.034 0.000 1.068 74 I CA 1.978 63.254 61.300 -0.039 0.000 1.326 74 I CB -0.777 37.183 38.000 -0.067 0.000 1.028 74 I HN 0.380 nan 8.210 nan 0.000 0.412 75 T N 1.132 115.682 114.554 -0.007 0.000 2.720 75 T HA -0.202 4.148 4.350 0.000 0.000 0.268 75 T C 1.808 176.477 174.700 -0.051 0.000 1.037 75 T CA 1.837 63.950 62.100 0.023 0.000 1.144 75 T CB -0.334 68.636 68.868 0.169 0.000 0.864 75 T HN 0.383 nan 8.240 nan 0.000 0.444 76 L N 0.721 121.903 121.223 -0.070 0.000 2.209 76 L HA 0.335 4.675 4.340 0.000 0.000 0.207 76 L C 2.546 179.386 176.870 -0.050 0.000 1.094 76 L CA 1.400 56.182 54.840 -0.097 0.000 0.790 76 L CB -0.676 41.332 42.059 -0.086 0.000 0.932 76 L HN 0.145 nan 8.230 nan 0.000 0.447 77 A N 0.486 123.287 122.820 -0.031 0.000 1.883 77 A HA -0.146 4.174 4.320 0.000 0.000 0.217 77 A C 2.529 180.100 177.584 -0.021 0.000 1.186 77 A CA 2.025 54.052 52.037 -0.016 0.000 0.624 77 A CB -1.330 17.660 19.000 -0.017 0.000 0.822 77 A HN 0.626 nan 8.150 nan 0.000 0.444 78 A N -0.065 122.733 122.820 -0.037 0.000 1.873 78 A HA 0.040 4.360 4.320 0.000 0.000 0.218 78 A C 2.573 180.142 177.584 -0.025 0.000 1.193 78 A CA 2.724 54.735 52.037 -0.044 0.000 0.629 78 A CB -1.288 17.680 19.000 -0.054 0.000 0.826 78 A HN 1.238 nan 8.150 nan 0.000 0.447 79 A N -0.292 122.503 122.820 -0.042 0.000 1.892 79 A HA -0.145 4.175 4.320 0.000 0.000 0.218 79 A C 2.212 179.793 177.584 -0.004 0.000 1.188 79 A CA 1.752 53.766 52.037 -0.037 0.000 0.631 79 A CB -0.762 18.179 19.000 -0.098 0.000 0.822 79 A HN 0.519 nan 8.150 nan 0.000 0.447 80 L N -1.272 119.952 121.223 0.002 0.000 2.012 80 L HA -0.203 4.137 4.340 0.000 0.000 0.210 80 L C 2.581 179.481 176.870 0.049 0.000 1.073 80 L CA 1.312 56.180 54.840 0.046 0.000 0.748 80 L CB -0.726 41.381 42.059 0.079 0.000 0.891 80 L HN 0.460 nan 8.230 nan 0.000 0.431 81 L N 0.043 121.287 121.223 0.034 0.000 1.990 81 L HA -0.306 4.034 4.340 0.000 0.000 0.213 81 L C 2.655 179.530 176.870 0.008 0.000 1.072 81 L CA 2.328 57.182 54.840 0.023 0.000 0.755 81 L CB -0.877 41.165 42.059 -0.028 0.000 0.889 81 L HN 0.324 nan 8.230 nan 0.000 0.432 82 H N -1.338 117.680 119.070 -0.088 0.000 2.319 82 H HA -0.165 4.391 4.556 -0.000 0.000 0.297 82 H C 1.994 177.239 175.328 -0.138 0.000 1.097 82 H CA 2.483 58.475 56.048 -0.093 0.000 1.285 82 H CB -0.435 29.245 29.762 -0.137 0.000 1.368 82 H HN 0.386 nan 8.280 nan 0.000 0.495 83 T N 0.883 115.202 114.554 -0.393 0.000 2.788 83 T HA -0.134 4.216 4.350 0.000 0.000 0.268 83 T C 1.979 176.165 174.700 -0.856 0.000 1.044 83 T CA 1.320 62.934 62.100 -0.809 0.000 1.139 83 T CB -0.130 68.374 68.868 -0.606 0.000 0.867 83 T HN 0.219 nan 8.240 nan 0.000 0.454 84 K N 0.927 121.189 120.400 -0.229 0.000 2.057 84 K HA -0.084 4.236 4.320 0.000 0.000 0.206 84 K C 2.422 179.077 176.600 0.092 0.000 1.050 84 K CA 1.777 58.152 56.287 0.147 0.000 0.935 84 K CB -0.540 32.111 32.500 0.251 0.000 0.715 84 K HN 0.548 nan 8.250 nan 0.000 0.439 85 T N -1.957 112.607 114.554 0.016 0.000 3.009 85 T HA -0.073 4.277 4.350 0.000 0.000 0.258 85 T C 1.796 176.511 174.700 0.026 0.000 1.063 85 T CA 0.160 62.309 62.100 0.082 0.000 1.139 85 T CB -0.566 68.368 68.868 0.109 0.000 0.890 85 T HN 0.314 nan 8.240 nan 0.000 0.471 86 W N 1.589 122.682 121.300 -0.345 0.000 2.318 86 W HA -0.113 4.548 4.660 0.000 0.000 0.313 86 W C 1.543 178.047 176.519 -0.025 0.000 1.221 86 W CA 0.949 58.110 57.345 -0.306 0.000 1.266 86 W CB -0.481 28.582 29.460 -0.663 0.000 1.150 86 W HN 0.314 nan 8.180 nan 0.000 0.496 87 F N 0.554 120.509 119.950 0.008 0.000 2.325 87 F HA -0.153 4.373 4.527 -0.000 0.000 0.299 87 F C 2.176 177.972 175.800 -0.007 0.000 1.090 87 F CA 0.852 58.825 58.000 -0.044 0.000 1.392 87 F CB -0.274 38.633 39.000 -0.156 0.000 1.053 87 F HN -0.067 nan 8.300 nan 0.000 0.521 88 E N 0.721 121.038 120.200 0.196 0.000 2.112 88 E HA -0.104 4.246 4.350 0.000 0.000 0.190 88 E C 2.179 178.800 176.600 0.035 0.000 0.979 88 E CA 0.744 57.222 56.400 0.129 0.000 0.814 88 E CB -0.081 29.702 29.700 0.138 0.000 0.762 88 E HN 0.428 nan 8.360 nan 0.000 0.460 89 L N 0.810 122.007 121.223 -0.044 0.000 2.044 89 L HA -0.072 4.268 4.340 0.000 0.000 0.205 89 L C 2.643 179.390 176.870 -0.205 0.000 1.075 89 L CA 0.854 55.617 54.840 -0.129 0.000 0.747 89 L CB -0.511 41.423 42.059 -0.208 0.000 0.903 89 L HN 0.131 nan 8.230 nan 0.000 0.435 90 A N 0.935 123.563 122.820 -0.319 0.000 1.892 90 A HA -0.144 4.176 4.320 0.000 0.000 0.218 90 A C 0.018 177.519 177.584 -0.138 0.000 1.188 90 A CA 1.871 53.713 52.037 -0.325 0.000 0.631 90 A CB -2.010 16.802 19.000 -0.314 0.000 0.822 90 A HN 0.303 nan 8.150 nan 0.000 0.447 91 P HA -0.184 nan 4.420 nan 0.000 0.220 91 P C 0.571 177.854 177.300 -0.028 0.000 1.144 91 P CA 1.193 64.273 63.100 -0.033 0.000 0.800 91 P CB -0.200 31.497 31.700 -0.004 0.000 0.772 92 K N -0.484 119.895 120.400 -0.035 0.000 2.504 92 K HA 0.124 4.444 4.320 0.000 0.000 0.195 92 K C 1.766 178.352 176.600 -0.023 0.000 1.036 92 K CA 0.787 57.062 56.287 -0.020 0.000 0.984 92 K CB -0.261 32.230 32.500 -0.014 0.000 0.788 92 K HN 0.109 nan 8.250 nan 0.000 0.488 93 A N 1.158 123.956 122.820 -0.037 0.000 2.218 93 A HA 0.298 4.618 4.320 0.000 0.000 0.209 93 A C 0.952 178.527 177.584 -0.015 0.000 1.168 93 A CA 0.230 52.250 52.037 -0.029 0.000 0.804 93 A CB 0.107 19.081 19.000 -0.043 0.000 0.834 93 A HN 0.233 nan 8.150 nan 0.000 0.482 94 A N -0.170 122.642 122.820 -0.013 0.000 2.337 94 A HA 0.647 4.967 4.320 0.000 0.000 0.331 94 A C -0.441 177.141 177.584 -0.003 0.000 1.137 94 A CA -0.678 51.355 52.037 -0.007 0.000 0.807 94 A CB 0.696 19.692 19.000 -0.007 0.000 1.250 94 A HN 0.117 nan 8.150 nan 0.000 0.468 95 N N 1.582 120.281 118.700 -0.001 0.000 2.804 95 N HA 0.399 5.139 4.740 0.000 0.000 0.251 95 N C -1.703 173.807 175.510 0.001 0.000 1.250 95 N CA -0.058 52.992 53.050 0.000 0.000 0.820 95 N CB 0.405 38.893 38.487 0.001 0.000 1.156 95 N HN 0.519 nan 8.380 nan 0.000 0.512 96 I N 3.380 123.951 120.570 0.001 0.000 2.354 96 I HA 0.379 4.549 4.170 0.000 0.000 0.292 96 I C 0.201 176.319 176.117 0.002 0.000 0.989 96 I CA -0.614 60.687 61.300 0.001 0.000 1.188 96 I CB 1.436 39.437 38.000 0.001 0.000 1.342 96 I HN 0.154 nan 8.210 nan 0.000 0.457 97 I N 7.219 127.790 120.570 0.002 0.000 2.325 97 I HA 0.302 4.472 4.170 0.000 0.000 0.291 97 I C 0.030 176.148 176.117 0.002 0.000 1.019 97 I CA -0.693 60.609 61.300 0.002 0.000 1.302 97 I CB 1.115 39.116 38.000 0.002 0.000 1.401 97 I HN 0.307 nan 8.210 nan 0.000 0.485 98 V N 3.523 123.439 119.914 0.003 0.000 2.378 98 V HA 0.526 4.646 4.120 0.000 0.000 0.288 98 V C 0.288 176.384 176.094 0.002 0.000 1.016 98 V CA -1.057 61.244 62.300 0.002 0.000 0.840 98 V CB 1.142 32.967 31.823 0.003 0.000 0.994 98 V HN 0.806 nan 8.190 nan 0.000 0.431 99 K N 3.234 123.635 120.400 0.002 0.000 3.148 99 K HA -0.203 4.117 4.320 0.000 0.000 0.267 99 K C 0.172 176.773 176.600 0.002 0.000 0.996 99 K CA 0.886 57.174 56.287 0.002 0.000 0.737 99 K CB -1.245 31.256 32.500 0.002 0.000 1.308 99 K HN 1.096 nan 8.250 nan 0.000 0.470 100 D N -1.221 119.180 120.400 0.002 0.000 3.079 100 D HA -0.170 4.470 4.640 0.000 0.000 0.214 100 D C -0.272 176.029 176.300 0.002 0.000 1.145 100 D CA 1.737 55.738 54.000 0.002 0.000 0.958 100 D CB -0.496 40.305 40.800 0.002 0.000 1.117 100 D HN 0.672 nan 8.370 nan 0.000 0.416 101 E N -0.264 119.938 120.200 0.003 0.000 2.312 101 E HA 0.381 4.731 4.350 0.000 0.000 0.267 101 E C -0.094 176.508 176.600 0.003 0.000 0.894 101 E CA -0.966 55.435 56.400 0.003 0.000 0.773 101 E CB 2.204 31.906 29.700 0.003 0.000 1.241 101 E HN -0.083 nan 8.360 nan 0.000 0.432 102 K N 2.807 123.209 120.400 0.004 0.000 2.312 102 K HA 0.192 4.512 4.320 0.000 0.000 0.287 102 K C 0.044 176.648 176.600 0.005 0.000 1.062 102 K CA -0.175 56.114 56.287 0.004 0.000 0.934 102 K CB 0.650 33.152 32.500 0.004 0.000 1.027 102 K HN 0.502 nan 8.250 nan 0.000 0.478 103 M N 3.744 123.347 119.600 0.005 0.000 2.250 103 M HA 0.120 4.600 4.480 0.000 0.000 0.325 103 M C 0.391 176.696 176.300 0.009 0.000 1.084 103 M CA 0.452 55.756 55.300 0.007 0.000 1.161 103 M CB 0.575 33.179 32.600 0.006 0.000 1.481 103 M HN 0.815 nan 8.290 nan 0.000 0.449 104 G N 2.914 111.721 108.800 0.012 0.000 2.563 104 G HA2 0.421 4.381 3.960 0.000 0.000 0.283 104 G HA3 0.421 4.381 3.960 0.000 0.000 0.283 104 G C -2.344 172.567 174.900 0.018 0.000 1.309 104 G CA -0.990 44.119 45.100 0.016 0.000 1.022 104 G HN 0.630 nan 8.290 nan 0.000 0.501 105 P HA 0.104 nan 4.420 nan 0.000 0.230 105 P C 1.056 178.380 177.300 0.040 0.000 1.168 105 P CA 0.568 63.686 63.100 0.029 0.000 0.793 105 P CB 0.394 32.117 31.700 0.038 0.000 0.851 106 E N 0.982 121.208 120.200 0.043 0.000 2.086 106 E HA -0.177 4.173 4.350 0.000 0.000 0.200 106 E C -0.573 176.057 176.600 0.050 0.000 1.012 106 E CA 2.016 58.449 56.400 0.054 0.000 0.812 106 E CB -2.489 27.236 29.700 0.041 0.000 0.743 106 E HN 0.379 nan 8.360 nan 0.000 0.453 107 P HA -0.163 nan 4.420 nan 0.000 0.214 107 P C 1.314 178.625 177.300 0.019 0.000 1.163 107 P CA 1.156 64.270 63.100 0.023 0.000 0.889 107 P CB -0.014 31.694 31.700 0.013 0.000 0.790 108 I N -1.110 119.467 120.570 0.010 0.000 2.127 108 I HA -0.248 3.922 4.170 0.000 0.000 0.241 108 I C 2.346 178.448 176.117 -0.025 0.000 1.075 108 I CA 1.475 62.766 61.300 -0.016 0.000 1.334 108 I CB -0.647 37.342 38.000 -0.018 0.000 1.040 108 I HN -0.156 nan 8.210 nan 0.000 0.405 109 I N 0.411 121.007 120.570 0.044 0.000 2.236 109 I HA -0.371 3.799 4.170 0.000 0.000 0.249 109 I C 2.479 178.719 176.117 0.205 0.000 1.102 109 I CA 1.601 62.983 61.300 0.138 0.000 1.365 109 I CB -0.533 37.610 38.000 0.238 0.000 1.051 109 I HN 0.229 nan 8.210 nan 0.000 0.420 110 K N 0.615 121.103 120.400 0.147 0.000 2.002 110 K HA -0.123 4.197 4.320 0.000 0.000 0.209 110 K C 2.336 178.996 176.600 0.100 0.000 1.048 110 K CA 1.864 58.242 56.287 0.151 0.000 0.930 110 K CB -0.194 32.355 32.500 0.082 0.000 0.714 110 K HN 0.207 nan 8.250 nan 0.000 0.438 111 S N 1.878 117.584 115.700 0.011 0.000 2.369 111 S HA -0.186 4.284 4.470 0.000 0.000 0.225 111 S C 1.982 176.488 174.600 -0.157 0.000 1.043 111 S CA 1.458 59.630 58.200 -0.047 0.000 1.074 111 S CB -0.566 62.598 63.200 -0.060 0.000 0.962 111 S HN 0.196 nan 8.310 nan 0.000 0.433 112 L N -0.979 120.023 121.223 -0.368 0.000 2.189 112 L HA -0.150 4.190 4.340 0.000 0.000 0.214 112 L C 2.317 178.695 176.870 -0.820 0.000 1.097 112 L CA 1.334 55.632 54.840 -0.903 0.000 0.764 112 L CB -0.462 40.513 42.059 -1.806 0.000 0.900 112 L HN 0.392 nan 8.230 nan 0.000 0.436 113 W N -0.758 120.364 121.300 -0.297 0.000 2.523 113 W HA 0.024 4.684 4.660 -0.000 0.000 0.278 113 W C 2.614 179.143 176.519 0.016 0.000 1.236 113 W CA 0.689 58.041 57.345 0.013 0.000 1.306 113 W CB -0.040 29.477 29.460 0.095 0.000 1.101 113 W HN 0.040 nan 8.180 nan 0.000 0.577 114 A N -0.157 122.787 122.820 0.207 0.000 1.855 114 A HA -0.159 4.161 4.320 0.000 0.000 0.215 114 A C 1.921 179.556 177.584 0.085 0.000 1.191 114 A CA 1.984 54.099 52.037 0.130 0.000 0.613 114 A CB -1.155 17.887 19.000 0.070 0.000 0.829 114 A HN 0.036 nan 8.150 nan 0.000 0.442 115 V N 0.016 119.941 119.914 0.018 0.000 2.343 115 V HA -0.241 3.879 4.120 0.000 0.000 0.247 115 V C 2.721 178.834 176.094 0.032 0.000 1.051 115 V CA 2.468 64.767 62.300 -0.000 0.000 1.036 115 V CB -1.412 30.380 31.823 -0.053 0.000 0.654 115 V HN 0.607 nan 8.190 nan 0.000 0.451 116 T N 0.100 114.680 114.554 0.044 0.000 2.684 116 T HA -0.183 4.167 4.350 0.000 0.000 0.267 116 T C 1.961 176.757 174.700 0.160 0.000 1.036 116 T CA 1.744 63.914 62.100 0.117 0.000 1.148 116 T CB -0.285 68.680 68.868 0.162 0.000 0.863 116 T HN 0.281 nan 8.240 nan 0.000 0.436 117 V N 1.342 121.380 119.914 0.207 0.000 2.233 117 V HA -0.199 3.921 4.120 0.000 0.000 0.247 117 V C 2.673 178.832 176.094 0.108 0.000 1.050 117 V CA 1.629 64.035 62.300 0.176 0.000 1.010 117 V CB -0.928 30.998 31.823 0.171 0.000 0.637 117 V HN 0.316 nan 8.190 nan 0.000 0.444 118 V N 0.480 120.442 119.914 0.080 0.000 2.220 118 V HA -0.378 3.742 4.120 0.000 0.000 0.250 118 V C 2.739 178.866 176.094 0.055 0.000 1.056 118 V CA 2.541 64.871 62.300 0.050 0.000 1.016 118 V CB -1.554 30.288 31.823 0.033 0.000 0.639 118 V HN 0.591 nan 8.190 nan 0.000 0.446 119 A N -0.207 122.649 122.820 0.059 0.000 1.884 119 A HA -0.320 4.000 4.320 0.000 0.000 0.219 119 A C 2.372 180.001 177.584 0.073 0.000 1.197 119 A CA 3.032 55.104 52.037 0.059 0.000 0.637 119 A CB -1.386 17.646 19.000 0.053 0.000 0.827 119 A HN 0.553 nan 8.150 nan 0.000 0.450 120 T N 0.065 114.671 114.554 0.086 0.000 2.721 120 T HA -0.170 4.180 4.350 0.000 0.000 0.268 120 T C 1.752 176.511 174.700 0.098 0.000 1.038 120 T CA 1.696 63.853 62.100 0.095 0.000 1.145 120 T CB -0.424 68.511 68.868 0.112 0.000 0.858 120 T HN 0.450 nan 8.240 nan 0.000 0.459 121 I N 0.143 120.765 120.570 0.087 0.000 2.235 121 I HA -0.088 4.082 4.170 0.000 0.000 0.241 121 I C 2.456 178.634 176.117 0.102 0.000 1.085 121 I CA 0.695 62.042 61.300 0.079 0.000 1.378 121 I CB -0.259 37.763 38.000 0.037 0.000 1.076 121 I HN 0.057 nan 8.210 nan 0.000 0.415 122 V N 1.233 121.201 119.914 0.090 0.000 2.392 122 V HA -0.291 3.829 4.120 0.000 0.000 0.249 122 V C 2.299 178.496 176.094 0.171 0.000 1.059 122 V CA 1.881 64.260 62.300 0.132 0.000 1.051 122 V CB -0.404 31.472 31.823 0.087 0.000 0.658 122 V HN 0.318 nan 8.190 nan 0.000 0.455 123 I N -0.680 119.965 120.570 0.124 0.000 2.179 123 I HA -0.258 3.912 4.170 0.000 0.000 0.242 123 I C 2.313 178.522 176.117 0.153 0.000 1.088 123 I CA 1.587 62.955 61.300 0.114 0.000 1.357 123 I CB -0.290 37.764 38.000 0.090 0.000 1.051 123 I HN 0.234 nan 8.210 nan 0.000 0.409 124 L N -0.573 120.753 121.223 0.172 0.000 2.083 124 L HA -0.247 4.093 4.340 0.000 0.000 0.209 124 L C 2.541 179.593 176.870 0.303 0.000 1.083 124 L CA 1.284 56.253 54.840 0.215 0.000 0.752 124 L CB -0.577 41.602 42.059 0.201 0.000 0.899 124 L HN 0.244 nan 8.230 nan 0.000 0.433 125 F N 0.314 120.308 119.950 0.073 0.000 2.051 125 F HA -0.200 4.327 4.527 -0.000 0.000 0.296 125 F C 2.355 178.362 175.800 0.346 0.000 1.122 125 F CA 1.573 59.553 58.000 -0.033 0.000 1.201 125 F CB -0.644 38.257 39.000 -0.164 0.000 0.978 125 F HN -0.292 nan 8.300 nan 0.000 0.472 126 V N 0.650 120.668 119.914 0.173 0.000 2.282 126 V HA -0.370 3.750 4.120 0.000 0.000 0.249 126 V C 2.698 178.836 176.094 0.072 0.000 1.057 126 V CA 2.173 64.458 62.300 -0.024 0.000 1.032 126 V CB -1.462 30.329 31.823 -0.054 0.000 0.645 126 V HN 0.533 nan 8.190 nan 0.000 0.447 127 A N -1.512 121.387 122.820 0.133 0.000 1.968 127 A HA -0.014 4.306 4.320 0.000 0.000 0.217 127 A C 2.076 179.771 177.584 0.185 0.000 1.169 127 A CA 1.544 53.658 52.037 0.129 0.000 0.638 127 A CB -0.180 18.896 19.000 0.127 0.000 0.812 127 A HN 0.532 nan 8.150 nan 0.000 0.446 128 L N -3.437 117.947 121.223 0.269 0.000 2.717 128 L HA 0.161 4.501 4.340 0.000 0.000 0.239 128 L C 1.635 178.627 176.870 0.203 0.000 1.086 128 L CA 0.215 55.197 54.840 0.236 0.000 0.897 128 L CB 0.088 42.292 42.059 0.243 0.000 1.214 128 L HN 0.329 nan 8.230 nan 0.000 0.508 129 Y N -0.631 119.678 120.300 0.015 0.000 2.546 129 Y HA 0.015 4.565 4.550 0.000 0.000 0.287 129 Y C 1.011 176.591 175.900 -0.533 0.000 1.158 129 Y CA 0.074 57.958 58.100 -0.360 0.000 1.307 129 Y CB 0.134 38.069 38.460 -0.875 0.000 1.036 129 Y HN 0.077 nan 8.280 nan 0.000 0.532 130 W N 0.000 121.265 121.300 -0.059 0.000 2.388 130 W HA 0.000 4.660 4.660 0.000 0.000 0.303 130 W CA 0.000 57.308 57.345 -0.061 0.000 1.226 130 W CB 0.000 29.412 29.460 -0.079 0.000 1.126 130 W HN 0.000 nan 8.180 nan 0.000 0.535