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 2g33_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDIDPYKEFG ATVELLSFLP SDFFPSVRDL LDTAAALYRD ALESPEHASP DATA SEQUENCE HHTALRQAIL AWGDLMTLAT WVGTNLEDPA SRDLVVSYVN TNVGLKFRQL DATA SEQUENCE LWFHISALTF GRETVLEYLV SFGVWIRTPP AYRPPNAPIL STLPETT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 D N 2.761 123.167 120.400 0.010 0.000 2.422 2 D HA 0.388 5.028 4.640 -0.000 0.000 0.283 2 D C -0.808 175.498 176.300 0.010 0.000 1.428 2 D CA 0.823 54.830 54.000 0.012 0.000 1.117 2 D CB -0.521 40.286 40.800 0.010 0.000 1.120 2 D HN 0.598 nan 8.370 nan 0.000 0.543 3 I N 0.138 120.716 120.570 0.012 0.000 2.651 3 I HA 0.338 4.508 4.170 -0.000 0.000 0.287 3 I C -1.341 174.786 176.117 0.018 0.000 1.244 3 I CA -0.900 60.405 61.300 0.008 0.000 1.061 3 I CB 1.804 39.803 38.000 -0.002 0.000 1.286 3 I HN -0.092 nan 8.210 nan 0.000 0.434 4 D N 8.281 128.699 120.400 0.030 0.000 2.308 4 D HA 0.342 4.982 4.640 -0.000 0.000 0.251 4 D C -1.737 174.584 176.300 0.036 0.000 1.127 4 D CA -1.550 52.492 54.000 0.070 0.000 0.876 4 D CB 2.174 43.037 40.800 0.104 0.000 1.176 4 D HN 0.525 nan 8.370 nan 0.000 0.446 5 P HA 0.005 nan 4.420 nan 0.000 0.253 5 P C -0.015 177.086 177.300 -0.332 0.000 1.281 5 P CA 0.422 63.399 63.100 -0.205 0.000 0.792 5 P CB 0.001 31.504 31.700 -0.330 0.000 1.193 6 Y N -0.939 119.379 120.300 0.029 0.000 2.494 6 Y HA 0.266 4.816 4.550 -0.000 0.000 0.271 6 Y C 2.339 178.280 175.900 0.069 0.000 1.113 6 Y CA -0.200 57.964 58.100 0.107 0.000 1.240 6 Y CB -0.102 38.332 38.460 -0.043 0.000 1.268 6 Y HN -0.270 nan 8.280 nan 0.000 0.510 7 K N 1.248 121.735 120.400 0.145 0.000 2.207 7 K HA -0.331 3.989 4.320 -0.000 0.000 0.208 7 K C 1.849 178.428 176.600 -0.036 0.000 1.046 7 K CA 2.129 58.449 56.287 0.056 0.000 0.929 7 K CB -0.075 32.435 32.500 0.017 0.000 0.720 7 K HN 0.441 nan 8.250 nan 0.000 0.463 8 E N -0.287 119.797 120.200 -0.194 0.000 2.265 8 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 8 E C 0.162 176.390 176.600 -0.620 0.000 0.996 8 E CA 0.915 57.014 56.400 -0.502 0.000 0.832 8 E CB 0.110 29.317 29.700 -0.822 0.000 0.756 8 E HN 0.240 nan 8.360 nan 0.000 0.491 9 F N -0.238 119.772 119.950 0.101 0.000 2.908 9 F HA 0.394 4.921 4.527 -0.000 0.000 0.328 9 F C 1.049 176.942 175.800 0.155 0.000 1.211 9 F CA -0.048 58.040 58.000 0.148 0.000 1.291 9 F CB 0.979 40.164 39.000 0.309 0.000 0.962 9 F HN 0.038 nan 8.300 nan 0.000 0.505 10 G N 0.940 109.854 108.800 0.191 0.000 2.321 10 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.287 10 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.287 10 G C 0.235 175.248 174.900 0.188 0.000 1.018 10 G CA 0.433 45.627 45.100 0.156 0.000 0.855 10 G HN 0.823 nan 8.290 nan 0.000 0.507 11 A N -2.069 120.888 122.820 0.228 0.000 2.507 11 A HA 1.067 5.387 4.320 -0.000 0.000 0.284 11 A C 0.037 177.699 177.584 0.129 0.000 1.281 11 A CA 0.457 52.610 52.037 0.193 0.000 0.744 11 A CB 1.838 21.002 19.000 0.273 0.000 1.332 11 A HN 1.869 nan 8.150 nan 0.000 0.454 12 T N -2.486 112.049 114.554 -0.031 0.000 2.786 12 T HA 0.368 4.718 4.350 -0.000 0.000 0.316 12 T C 0.170 174.622 174.700 -0.413 0.000 1.503 12 T CA 0.411 62.449 62.100 -0.103 0.000 1.019 12 T CB 0.967 69.830 68.868 -0.008 0.000 1.415 12 T HN 1.722 nan 8.240 nan 0.000 0.496 13 V N 2.056 121.791 119.914 -0.298 0.000 2.446 13 V HA 0.149 4.269 4.120 -0.000 0.000 0.244 13 V C 2.118 178.078 176.094 -0.223 0.000 1.039 13 V CA 2.339 64.443 62.300 -0.325 0.000 1.045 13 V CB -0.658 31.131 31.823 -0.058 0.000 0.681 13 V HN 0.982 nan 8.190 nan 0.000 0.459 14 E N 0.031 120.149 120.200 -0.137 0.000 2.284 14 E HA -0.258 4.092 4.350 -0.000 0.000 0.200 14 E C 1.999 178.484 176.600 -0.193 0.000 1.008 14 E CA 1.664 57.985 56.400 -0.133 0.000 0.829 14 E CB -0.177 29.493 29.700 -0.051 0.000 0.744 14 E HN 0.672 nan 8.360 nan 0.000 0.491 15 L N 0.106 121.241 121.223 -0.146 0.000 2.162 15 L HA -0.020 4.320 4.340 -0.000 0.000 0.205 15 L C 1.564 178.392 176.870 -0.070 0.000 1.086 15 L CA 0.669 55.495 54.840 -0.023 0.000 0.778 15 L CB 0.235 42.301 42.059 0.011 0.000 0.928 15 L HN 0.122 nan 8.230 nan 0.000 0.446 16 L N -1.190 119.908 121.223 -0.209 0.000 2.611 16 L HA 0.085 4.425 4.340 -0.000 0.000 0.229 16 L C 2.314 179.067 176.870 -0.194 0.000 1.137 16 L CA 0.123 54.880 54.840 -0.139 0.000 0.901 16 L CB -0.199 41.747 42.059 -0.188 0.000 1.098 16 L HN 0.159 nan 8.230 nan 0.000 0.456 17 S N 0.867 116.310 115.700 -0.427 0.000 2.420 17 S HA -0.184 4.286 4.470 -0.000 0.000 0.237 17 S C 1.807 176.263 174.600 -0.240 0.000 1.023 17 S CA 1.441 59.411 58.200 -0.383 0.000 0.991 17 S CB -0.232 62.645 63.200 -0.539 0.000 0.792 17 S HN 0.447 nan 8.310 nan 0.000 0.488 18 F N 1.742 121.747 119.950 0.091 0.000 2.365 18 F HA 0.241 4.768 4.527 -0.000 0.000 0.300 18 F C 1.041 176.969 175.800 0.214 0.000 1.090 18 F CA -0.017 58.083 58.000 0.166 0.000 1.408 18 F CB -0.619 38.514 39.000 0.221 0.000 1.060 18 F HN 0.134 nan 8.300 nan 0.000 0.534 19 L N 2.873 124.255 121.223 0.265 0.000 2.477 19 L HA 0.129 4.469 4.340 -0.000 0.000 0.272 19 L C -2.109 174.919 176.870 0.262 0.000 1.157 19 L CA -1.399 53.562 54.840 0.202 0.000 0.889 19 L CB -0.086 41.995 42.059 0.036 0.000 1.158 19 L HN -0.231 nan 8.230 nan 0.000 0.473 20 P HA 0.109 nan 4.420 nan 0.000 0.271 20 P C 0.645 178.099 177.300 0.256 0.000 1.220 20 P CA -0.072 63.183 63.100 0.259 0.000 0.768 20 P CB 0.900 32.756 31.700 0.261 0.000 0.848 21 S N 2.375 118.212 115.700 0.227 0.000 2.407 21 S HA -0.250 4.220 4.470 -0.000 0.000 0.235 21 S C 1.207 175.947 174.600 0.233 0.000 1.036 21 S CA 2.042 60.382 58.200 0.234 0.000 1.013 21 S CB -0.934 62.347 63.200 0.135 0.000 0.820 21 S HN 0.715 nan 8.310 nan 0.000 0.476 22 D N 0.154 120.656 120.400 0.171 0.000 2.363 22 D HA -0.000 4.640 4.640 -0.000 0.000 0.226 22 D C 1.176 177.543 176.300 0.112 0.000 1.020 22 D CA 0.082 54.157 54.000 0.125 0.000 0.892 22 D CB -0.485 40.369 40.800 0.090 0.000 0.900 22 D HN 0.568 nan 8.370 nan 0.000 0.531 23 F N 0.399 120.262 119.950 -0.145 0.000 2.123 23 F HA 0.149 4.676 4.527 -0.000 0.000 0.289 23 F C 0.282 175.753 175.800 -0.548 0.000 1.099 23 F CA -0.358 57.374 58.000 -0.446 0.000 1.234 23 F CB 0.136 38.642 39.000 -0.823 0.000 1.034 23 F HN -0.250 nan 8.300 nan 0.000 0.479 24 F N 2.199 122.252 119.950 0.171 0.000 2.506 24 F HA 0.234 4.761 4.527 -0.000 0.000 0.351 24 F C -2.024 173.805 175.800 0.049 0.000 1.136 24 F CA -2.173 55.821 58.000 -0.010 0.000 1.298 24 F CB -0.809 38.073 39.000 -0.197 0.000 1.145 24 F HN -0.143 nan 8.300 nan 0.000 0.593 25 P HA 0.115 nan 4.420 nan 0.000 0.275 25 P C -0.754 176.619 177.300 0.122 0.000 1.227 25 P CA -0.612 62.580 63.100 0.152 0.000 0.781 25 P CB 0.718 32.512 31.700 0.157 0.000 0.906 26 S N 1.550 117.301 115.700 0.085 0.000 2.573 26 S HA -0.032 4.438 4.470 -0.000 0.000 0.297 26 S C 1.415 176.034 174.600 0.030 0.000 1.280 26 S CA -0.411 57.824 58.200 0.058 0.000 1.061 26 S CB -0.250 62.982 63.200 0.054 0.000 0.812 26 S HN 0.219 nan 8.310 nan 0.000 0.500 27 V N 3.446 123.348 119.914 -0.019 0.000 2.233 27 V HA -0.306 3.814 4.120 -0.000 0.000 0.252 27 V C 2.850 178.906 176.094 -0.064 0.000 1.063 27 V CA 2.543 64.775 62.300 -0.115 0.000 1.032 27 V CB -1.383 30.294 31.823 -0.245 0.000 0.645 27 V HN 0.986 nan 8.190 nan 0.000 0.446 28 R N 0.708 121.207 120.500 -0.001 0.000 2.134 28 R HA -0.224 4.116 4.340 -0.000 0.000 0.248 28 R C 1.923 178.243 176.300 0.033 0.000 1.143 28 R CA 2.430 58.555 56.100 0.042 0.000 0.957 28 R CB -1.120 29.220 30.300 0.067 0.000 0.867 28 R HN 0.649 nan 8.270 nan 0.000 0.441 29 D N -0.368 120.053 120.400 0.036 0.000 2.092 29 D HA -0.155 4.485 4.640 -0.000 0.000 0.193 29 D C 2.010 178.334 176.300 0.040 0.000 0.994 29 D CA 1.524 55.549 54.000 0.042 0.000 0.828 29 D CB -0.358 40.474 40.800 0.053 0.000 0.963 29 D HN 0.160 nan 8.370 nan 0.000 0.450 30 L N 0.568 121.815 121.223 0.040 0.000 2.013 30 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 30 L C 2.582 179.465 176.870 0.022 0.000 1.073 30 L CA 1.114 55.981 54.840 0.045 0.000 0.753 30 L CB -0.586 41.496 42.059 0.038 0.000 0.890 30 L HN 0.073 nan 8.230 nan 0.000 0.432 31 L N -1.011 120.210 121.223 -0.003 0.000 1.933 31 L HA -0.293 4.047 4.340 -0.000 0.000 0.220 31 L C 2.359 179.247 176.870 0.029 0.000 1.078 31 L CA 1.611 56.458 54.840 0.012 0.000 0.773 31 L CB -0.987 41.087 42.059 0.025 0.000 0.890 31 L HN 0.344 nan 8.230 nan 0.000 0.434 32 D N -0.232 120.187 120.400 0.033 0.000 2.355 32 D HA -0.255 4.385 4.640 -0.000 0.000 0.192 32 D C 1.852 178.159 176.300 0.012 0.000 1.014 32 D CA 2.407 56.424 54.000 0.027 0.000 0.862 32 D CB -0.711 40.106 40.800 0.028 0.000 0.986 32 D HN 0.371 nan 8.370 nan 0.000 0.456 33 T N 1.741 116.301 114.554 0.010 0.000 2.481 33 T HA -0.296 4.054 4.350 -0.000 0.000 0.252 33 T C 1.853 176.530 174.700 -0.038 0.000 1.242 33 T CA 2.748 64.843 62.100 -0.008 0.000 1.170 33 T CB -0.878 68.002 68.868 0.020 0.000 0.860 33 T HN 0.398 nan 8.240 nan 0.000 0.422 34 A N 1.925 124.747 122.820 0.003 0.000 1.885 34 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 34 A C 2.677 180.281 177.584 0.034 0.000 1.255 34 A CA 2.990 55.052 52.037 0.043 0.000 0.692 34 A CB -1.597 17.453 19.000 0.084 0.000 0.842 34 A HN 0.790 nan 8.150 nan 0.000 0.465 35 A N -1.112 121.746 122.820 0.063 0.000 2.148 35 A HA 0.101 4.421 4.320 -0.000 0.000 0.222 35 A C 2.116 179.712 177.584 0.020 0.000 1.161 35 A CA 2.286 54.363 52.037 0.066 0.000 0.662 35 A CB -0.873 18.164 19.000 0.062 0.000 0.799 35 A HN 1.466 nan 8.150 nan 0.000 0.466 36 A N -1.917 120.887 122.820 -0.027 0.000 2.275 36 A HA 0.436 4.756 4.320 -0.000 0.000 0.212 36 A C 1.539 179.047 177.584 -0.128 0.000 1.201 36 A CA 0.947 52.953 52.037 -0.052 0.000 0.843 36 A CB -0.107 18.868 19.000 -0.042 0.000 0.873 36 A HN 0.749 nan 8.150 nan 0.000 0.492 37 L N -3.508 117.575 121.223 -0.234 0.000 2.878 37 L HA 0.435 4.775 4.340 -0.000 0.000 0.253 37 L C 0.623 177.144 176.870 -0.582 0.000 1.135 37 L CA 1.054 55.588 54.840 -0.509 0.000 0.943 37 L CB 0.193 41.762 42.059 -0.817 0.000 1.307 37 L HN 0.274 nan 8.230 nan 0.000 0.545 38 Y N -2.123 118.172 120.300 -0.008 0.000 2.459 38 Y HA 0.307 4.857 4.550 -0.000 0.000 0.271 38 Y C 2.073 177.985 175.900 0.019 0.000 1.063 38 Y CA -0.173 57.931 58.100 0.007 0.000 1.216 38 Y CB -0.279 38.185 38.460 0.006 0.000 1.335 38 Y HN -0.075 nan 8.280 nan 0.000 0.550 39 R N 1.358 121.948 120.500 0.150 0.000 2.290 39 R HA -0.337 4.003 4.340 -0.000 0.000 0.232 39 R C 1.332 177.686 176.300 0.090 0.000 1.110 39 R CA 2.875 59.034 56.100 0.099 0.000 0.871 39 R CB -0.534 29.800 30.300 0.057 0.000 0.964 39 R HN 0.240 nan 8.270 nan 0.000 0.410 40 D N -0.724 119.720 120.400 0.072 0.000 2.157 40 D HA -0.231 4.409 4.640 -0.000 0.000 0.191 40 D C 1.625 177.963 176.300 0.062 0.000 1.004 40 D CA 1.943 55.977 54.000 0.056 0.000 0.854 40 D CB -0.453 40.374 40.800 0.046 0.000 0.936 40 D HN 0.572 nan 8.370 nan 0.000 0.446 41 A N -0.380 122.496 122.820 0.093 0.000 2.172 41 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 41 A C 2.238 179.866 177.584 0.073 0.000 1.154 41 A CA 0.748 52.834 52.037 0.081 0.000 0.701 41 A CB -0.296 18.784 19.000 0.132 0.000 0.789 41 A HN 0.256 nan 8.150 nan 0.000 0.465 42 L N -1.801 119.476 121.223 0.090 0.000 2.349 42 L HA 0.092 4.432 4.340 -0.000 0.000 0.200 42 L C 1.628 178.530 176.870 0.052 0.000 1.064 42 L CA 0.325 55.212 54.840 0.079 0.000 0.821 42 L CB -0.517 41.598 42.059 0.094 0.000 1.027 42 L HN 0.248 nan 8.230 nan 0.000 0.476 43 E N 0.685 120.914 120.200 0.049 0.000 2.482 43 E HA -0.039 4.311 4.350 -0.000 0.000 0.200 43 E C 0.577 177.193 176.600 0.027 0.000 1.147 43 E CA -0.067 56.354 56.400 0.035 0.000 0.912 43 E CB 0.022 29.743 29.700 0.035 0.000 0.938 43 E HN 0.201 nan 8.360 nan 0.000 0.519 44 S N 0.979 116.695 115.700 0.026 0.000 2.616 44 S HA 0.226 4.696 4.470 -0.000 0.000 0.277 44 S C -1.985 172.625 174.600 0.016 0.000 1.234 44 S CA -1.574 56.635 58.200 0.015 0.000 1.028 44 S CB 1.058 64.260 63.200 0.003 0.000 0.988 44 S HN -0.169 nan 8.310 nan 0.000 0.522 45 P HA 0.279 nan 4.420 nan 0.000 0.257 45 P C -0.812 176.538 177.300 0.084 0.000 1.281 45 P CA 0.226 63.347 63.100 0.035 0.000 0.826 45 P CB 0.187 31.902 31.700 0.025 0.000 1.237 46 E N 0.982 121.211 120.200 0.048 0.000 2.092 46 E HA 0.098 4.448 4.350 -0.000 0.000 0.271 46 E C 0.214 176.829 176.600 0.025 0.000 0.919 46 E CA -0.374 56.043 56.400 0.029 0.000 0.760 46 E CB 0.333 29.986 29.700 -0.080 0.000 1.106 46 E HN 0.383 nan 8.360 nan 0.000 0.408 47 H N 1.882 120.896 119.070 -0.093 0.000 3.262 47 H HA 0.247 4.803 4.556 -0.000 0.000 0.270 47 H C 1.182 176.439 175.328 -0.118 0.000 1.431 47 H CA 0.250 56.250 56.048 -0.080 0.000 1.237 47 H CB -0.942 28.803 29.762 -0.028 0.000 1.443 47 H HN 0.474 nan 8.280 nan 0.000 0.609 48 A N 1.936 124.594 122.820 -0.271 0.000 1.883 48 A HA -0.294 4.026 4.320 -0.000 0.000 0.232 48 A C 1.549 179.074 177.584 -0.098 0.000 1.671 48 A CA 2.539 54.383 52.037 -0.321 0.000 0.748 48 A CB -0.930 17.697 19.000 -0.622 0.000 0.850 48 A HN 0.702 nan 8.150 nan 0.000 0.488 49 S N -2.863 112.930 115.700 0.155 0.000 2.600 49 S HA 0.633 5.103 4.470 -0.000 0.000 0.300 49 S C -2.296 172.464 174.600 0.267 0.000 1.087 49 S CA -1.033 57.340 58.200 0.289 0.000 0.965 49 S CB 1.907 65.352 63.200 0.410 0.000 1.089 49 S HN 0.010 nan 8.310 nan 0.000 0.496 50 P HA -0.030 nan 4.420 nan 0.000 0.223 50 P C 1.119 178.536 177.300 0.195 0.000 1.151 50 P CA 0.967 64.157 63.100 0.151 0.000 0.787 50 P CB -0.051 31.705 31.700 0.092 0.000 0.788 51 H N -1.384 117.811 119.070 0.209 0.000 2.299 51 H HA -0.112 4.444 4.556 -0.000 0.000 0.302 51 H C 1.946 177.196 175.328 -0.130 0.000 1.078 51 H CA 1.623 57.689 56.048 0.030 0.000 1.323 51 H CB -0.961 28.726 29.762 -0.126 0.000 1.381 51 H HN 0.294 nan 8.280 nan 0.000 0.498 52 H N 0.193 119.294 119.070 0.051 0.000 2.296 52 H HA -0.178 4.378 4.556 -0.000 0.000 0.291 52 H C 2.283 177.584 175.328 -0.045 0.000 1.074 52 H CA 2.486 58.506 56.048 -0.048 0.000 1.176 52 H CB -0.665 29.077 29.762 -0.033 0.000 1.357 52 H HN 0.252 nan 8.280 nan 0.000 0.520 53 T N 0.677 115.331 114.554 0.166 0.000 2.364 53 T HA -0.371 3.979 4.350 -0.000 0.000 0.234 53 T C 2.238 176.936 174.700 -0.003 0.000 1.421 53 T CA 2.066 64.211 62.100 0.075 0.000 1.176 53 T CB -1.102 67.820 68.868 0.089 0.000 0.859 53 T HN 0.587 nan 8.240 nan 0.000 0.407 54 A N 1.734 124.550 122.820 -0.007 0.000 1.883 54 A HA -0.255 4.065 4.320 -0.000 0.000 0.226 54 A C 2.192 179.649 177.584 -0.212 0.000 1.512 54 A CA 2.740 54.730 52.037 -0.078 0.000 0.738 54 A CB -1.486 17.509 19.000 -0.008 0.000 0.848 54 A HN 0.591 nan 8.150 nan 0.000 0.477 55 L N -0.683 120.306 121.223 -0.390 0.000 2.071 55 L HA -0.395 3.945 4.340 -0.000 0.000 0.244 55 L C 2.540 179.307 176.870 -0.172 0.000 1.107 55 L CA 3.245 57.863 54.840 -0.369 0.000 0.838 55 L CB -0.662 41.217 42.059 -0.299 0.000 0.936 55 L HN 0.561 nan 8.230 nan 0.000 0.445 56 R N -0.965 119.481 120.500 -0.091 0.000 2.270 56 R HA -0.330 4.010 4.340 -0.000 0.000 0.260 56 R C 2.149 178.440 176.300 -0.016 0.000 1.127 56 R CA 2.327 58.410 56.100 -0.028 0.000 0.969 56 R CB -0.996 29.300 30.300 -0.006 0.000 0.918 56 R HN 0.658 nan 8.270 nan 0.000 0.455 57 Q N -0.010 119.766 119.800 -0.039 0.000 1.975 57 Q HA -0.161 4.179 4.340 -0.000 0.000 0.205 57 Q C 2.360 178.359 176.000 -0.001 0.000 0.990 57 Q CA 1.877 57.669 55.803 -0.017 0.000 0.845 57 Q CB -0.907 27.808 28.738 -0.038 0.000 0.913 57 Q HN 0.461 nan 8.270 nan 0.000 0.420 58 A N 1.155 123.923 122.820 -0.087 0.000 1.894 58 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 58 A C 2.226 179.843 177.584 0.055 0.000 1.237 58 A CA 2.380 54.315 52.037 -0.170 0.000 0.660 58 A CB -1.034 17.783 19.000 -0.304 0.000 0.835 58 A HN 0.316 nan 8.150 nan 0.000 0.461 59 I N -0.350 120.255 120.570 0.059 0.000 2.091 59 I HA -0.280 3.890 4.170 -0.000 0.000 0.239 59 I C 2.533 178.813 176.117 0.271 0.000 1.061 59 I CA 1.517 62.921 61.300 0.173 0.000 1.317 59 I CB -0.725 37.335 38.000 0.099 0.000 1.031 59 I HN 0.331 nan 8.210 nan 0.000 0.401 60 L N -0.040 121.283 121.223 0.167 0.000 1.994 60 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 60 L C 2.724 179.700 176.870 0.176 0.000 1.071 60 L CA 1.551 56.479 54.840 0.147 0.000 0.745 60 L CB -0.791 41.316 42.059 0.081 0.000 0.892 60 L HN 0.318 nan 8.230 nan 0.000 0.431 61 A N -0.373 122.565 122.820 0.197 0.000 1.997 61 A HA -0.294 4.026 4.320 -0.000 0.000 0.221 61 A C 2.134 179.901 177.584 0.306 0.000 1.172 61 A CA 2.009 54.182 52.037 0.227 0.000 0.645 61 A CB -1.014 18.148 19.000 0.270 0.000 0.813 61 A HN 0.771 nan 8.150 nan 0.000 0.454 62 W N 0.463 121.950 121.300 0.312 0.000 2.441 62 W HA -0.011 4.649 4.660 -0.000 0.000 0.302 62 W C 1.909 178.481 176.519 0.089 0.000 1.191 62 W CA 1.188 58.677 57.345 0.240 0.000 1.327 62 W CB -0.725 29.004 29.460 0.448 0.000 1.128 62 W HN 0.345 nan 8.180 nan 0.000 0.522 63 G N 0.855 109.772 108.800 0.196 0.000 2.501 63 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.220 63 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.220 63 G C 1.072 175.910 174.900 -0.104 0.000 1.114 63 G CA 1.158 46.287 45.100 0.048 0.000 0.757 63 G HN 0.212 nan 8.290 nan 0.000 0.559 64 D N -0.069 120.266 120.400 -0.108 0.000 2.289 64 D HA 0.047 4.687 4.640 -0.000 0.000 0.207 64 D C 2.550 178.717 176.300 -0.223 0.000 0.966 64 D CA 0.252 54.178 54.000 -0.123 0.000 0.868 64 D CB 0.206 40.967 40.800 -0.066 0.000 0.943 64 D HN 0.360 nan 8.370 nan 0.000 0.514 65 L N -0.626 120.351 121.223 -0.409 0.000 2.253 65 L HA 0.152 4.492 4.340 -0.000 0.000 0.205 65 L C 2.253 178.809 176.870 -0.524 0.000 1.078 65 L CA 0.378 54.905 54.840 -0.522 0.000 0.805 65 L CB -0.228 41.345 42.059 -0.811 0.000 0.963 65 L HN -0.091 nan 8.230 nan 0.000 0.459 66 M N -0.613 118.606 119.600 -0.634 0.000 2.595 66 M HA -0.015 4.465 4.480 -0.000 0.000 0.248 66 M C 0.838 177.041 176.300 -0.161 0.000 1.119 66 M CA 0.932 56.021 55.300 -0.352 0.000 1.079 66 M CB -0.019 32.438 32.600 -0.237 0.000 1.472 66 M HN 0.088 nan 8.290 nan 0.000 0.501 67 T N 0.230 114.689 114.554 -0.158 0.000 3.214 67 T HA 0.171 4.521 4.350 -0.000 0.000 0.264 67 T C 0.852 175.518 174.700 -0.057 0.000 1.012 67 T CA 0.015 62.073 62.100 -0.069 0.000 0.901 67 T CB 0.292 69.127 68.868 -0.055 0.000 1.070 67 T HN 0.267 nan 8.240 nan 0.000 0.561 68 L N 0.300 121.477 121.223 -0.076 0.000 2.666 68 L HA 0.653 4.993 4.340 -0.000 0.000 0.184 68 L C 2.285 179.194 176.870 0.064 0.000 1.092 68 L CA 0.935 55.760 54.840 -0.026 0.000 0.857 68 L CB -1.049 40.947 42.059 -0.105 0.000 1.281 68 L HN -0.000 nan 8.230 nan 0.000 0.489 69 A N -0.099 122.706 122.820 -0.025 0.000 2.093 69 A HA -0.208 4.112 4.320 -0.000 0.000 0.222 69 A C 1.821 179.424 177.584 0.032 0.000 1.162 69 A CA 2.230 54.265 52.037 -0.004 0.000 0.655 69 A CB -1.585 17.377 19.000 -0.064 0.000 0.805 69 A HN 0.699 nan 8.150 nan 0.000 0.461 70 T N -6.701 107.880 114.554 0.046 0.000 3.244 70 T HA 0.210 4.560 4.350 -0.000 0.000 0.254 70 T C 0.527 175.296 174.700 0.116 0.000 1.024 70 T CA 0.429 62.561 62.100 0.053 0.000 0.920 70 T CB -0.346 68.542 68.868 0.034 0.000 1.042 70 T HN 0.650 nan 8.240 nan 0.000 0.572 71 W N -0.038 121.236 121.300 -0.043 0.000 2.661 71 W HA 0.414 5.074 4.660 -0.000 0.000 0.288 71 W C 0.892 177.391 176.519 -0.033 0.000 1.014 71 W CA -0.237 57.087 57.345 -0.036 0.000 1.396 71 W CB 0.534 29.970 29.460 -0.040 0.000 0.963 71 W HN 0.033 nan 8.180 nan 0.000 0.584 72 V N 0.682 120.658 119.914 0.105 0.000 2.283 72 V HA -0.005 4.115 4.120 -0.000 0.000 0.239 72 V C 2.359 178.383 176.094 -0.116 0.000 1.035 72 V CA 2.316 64.616 62.300 0.000 0.000 1.018 72 V CB -1.508 30.361 31.823 0.077 0.000 0.658 72 V HN 0.230 nan 8.190 nan 0.000 0.459 73 G N -0.375 108.386 108.800 -0.064 0.000 2.462 73 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 73 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 73 G C 1.629 176.458 174.900 -0.118 0.000 1.121 73 G CA 1.659 46.715 45.100 -0.073 0.000 0.758 73 G HN 0.482 nan 8.290 nan 0.000 0.559 74 T N 0.855 115.312 114.554 -0.162 0.000 2.735 74 T HA -0.017 4.333 4.350 -0.000 0.000 0.256 74 T C 1.314 175.829 174.700 -0.308 0.000 1.042 74 T CA 0.459 62.438 62.100 -0.202 0.000 1.147 74 T CB -0.075 68.679 68.868 -0.189 0.000 0.865 74 T HN 0.164 nan 8.240 nan 0.000 0.421 75 N N 1.986 120.358 118.700 -0.547 0.000 3.322 75 N HA 0.392 5.132 4.740 -0.000 0.000 0.290 75 N C -1.209 174.012 175.510 -0.482 0.000 1.297 75 N CA 0.125 52.792 53.050 -0.639 0.000 1.167 75 N CB 0.221 37.980 38.487 -1.213 0.000 1.434 75 N HN 0.352 nan 8.380 nan 0.000 0.526 76 L N 0.494 121.551 121.223 -0.277 0.000 2.565 76 L HA 0.235 4.575 4.340 -0.000 0.000 0.261 76 L C 0.130 176.931 176.870 -0.116 0.000 0.932 76 L CA -0.471 54.263 54.840 -0.177 0.000 0.878 76 L CB 2.563 44.536 42.059 -0.142 0.000 1.333 76 L HN -0.013 nan 8.230 nan 0.000 0.409 77 E N 0.954 121.101 120.200 -0.087 0.000 2.451 77 E HA 0.103 4.453 4.350 -0.000 0.000 0.194 77 E C -0.767 175.805 176.600 -0.046 0.000 1.027 77 E CA 0.109 56.471 56.400 -0.063 0.000 0.914 77 E CB 0.570 30.237 29.700 -0.055 0.000 1.054 77 E HN 0.402 nan 8.360 nan 0.000 0.461 78 D N 0.593 120.966 120.400 -0.045 0.000 2.432 78 D HA 0.216 4.856 4.640 -0.000 0.000 0.265 78 D C -2.019 174.265 176.300 -0.028 0.000 1.160 78 D CA -2.295 51.686 54.000 -0.031 0.000 0.911 78 D CB 1.389 42.174 40.800 -0.026 0.000 1.052 78 D HN -0.238 nan 8.370 nan 0.000 0.508 79 P HA -0.082 nan 4.420 nan 0.000 0.223 79 P C 0.754 178.046 177.300 -0.013 0.000 1.144 79 P CA 0.800 63.888 63.100 -0.020 0.000 0.783 79 P CB 0.399 32.088 31.700 -0.019 0.000 0.771 80 A N -0.505 122.308 122.820 -0.012 0.000 1.911 80 A HA -0.055 4.265 4.320 -0.000 0.000 0.212 80 A C 2.215 179.797 177.584 -0.005 0.000 1.189 80 A CA 1.681 53.714 52.037 -0.007 0.000 0.639 80 A CB -0.940 18.056 19.000 -0.007 0.000 0.839 80 A HN 0.305 nan 8.150 nan 0.000 0.449 81 S N -0.019 115.676 115.700 -0.008 0.000 2.503 81 S HA -0.036 4.434 4.470 -0.000 0.000 0.215 81 S C 1.852 176.449 174.600 -0.005 0.000 1.003 81 S CA 0.509 58.705 58.200 -0.007 0.000 0.910 81 S CB -0.348 62.845 63.200 -0.011 0.000 0.790 81 S HN 0.701 nan 8.310 nan 0.000 0.514 82 R N 1.518 122.012 120.500 -0.011 0.000 2.193 82 R HA 0.015 4.355 4.340 -0.000 0.000 0.229 82 R C 0.849 177.149 176.300 -0.001 0.000 1.110 82 R CA 1.687 57.780 56.100 -0.011 0.000 0.988 82 R CB -0.534 29.750 30.300 -0.027 0.000 0.871 82 R HN 0.294 nan 8.270 nan 0.000 0.458 83 D N 0.588 120.990 120.400 0.003 0.000 2.327 83 D HA -0.041 4.599 4.640 -0.000 0.000 0.205 83 D C 1.700 178.013 176.300 0.023 0.000 0.989 83 D CA 0.354 54.361 54.000 0.012 0.000 0.873 83 D CB 0.257 41.063 40.800 0.009 0.000 0.955 83 D HN 0.206 nan 8.370 nan 0.000 0.515 84 L N 1.237 122.472 121.223 0.020 0.000 2.313 84 L HA -0.078 4.262 4.340 -0.000 0.000 0.214 84 L C 2.180 179.079 176.870 0.048 0.000 1.119 84 L CA 0.915 55.773 54.840 0.030 0.000 0.809 84 L CB -0.302 41.766 42.059 0.015 0.000 0.933 84 L HN -0.085 nan 8.230 nan 0.000 0.449 85 V N -3.988 115.951 119.914 0.041 0.000 2.302 85 V HA -0.114 4.006 4.120 -0.000 0.000 0.243 85 V C 2.200 178.358 176.094 0.106 0.000 1.036 85 V CA 1.575 63.914 62.300 0.064 0.000 1.020 85 V CB -1.286 30.558 31.823 0.036 0.000 0.657 85 V HN 0.145 nan 8.190 nan 0.000 0.453 86 V N 1.215 121.168 119.914 0.065 0.000 2.439 86 V HA -0.289 3.831 4.120 -0.000 0.000 0.253 86 V C 2.974 179.112 176.094 0.074 0.000 1.074 86 V CA 2.616 64.949 62.300 0.056 0.000 1.076 86 V CB -1.340 30.505 31.823 0.037 0.000 0.664 86 V HN 0.746 nan 8.190 nan 0.000 0.461 87 S N -0.959 114.792 115.700 0.084 0.000 2.348 87 S HA -0.267 4.203 4.470 -0.000 0.000 0.221 87 S C 1.995 176.662 174.600 0.111 0.000 1.033 87 S CA 1.876 60.128 58.200 0.086 0.000 1.010 87 S CB -0.497 62.751 63.200 0.081 0.000 0.891 87 S HN 0.659 nan 8.310 nan 0.000 0.442 88 Y N 2.507 122.815 120.300 0.013 0.000 2.040 88 Y HA -0.205 4.345 4.550 -0.000 0.000 0.275 88 Y C 2.082 177.991 175.900 0.014 0.000 1.171 88 Y CA 2.062 60.169 58.100 0.011 0.000 1.123 88 Y CB -1.012 37.450 38.460 0.002 0.000 0.963 88 Y HN 0.149 nan 8.280 nan 0.000 0.493 89 V N 1.189 121.134 119.914 0.052 0.000 2.246 89 V HA -0.413 3.707 4.120 -0.000 0.000 0.237 89 V C 1.801 177.886 176.094 -0.015 0.000 1.025 89 V CA 2.429 64.703 62.300 -0.043 0.000 0.993 89 V CB -1.117 30.712 31.823 0.010 0.000 0.642 89 V HN 0.485 nan 8.190 nan 0.000 0.466 90 N N -0.335 118.403 118.700 0.063 0.000 2.661 90 N HA -0.138 4.602 4.740 -0.000 0.000 0.196 90 N C 1.036 176.572 175.510 0.044 0.000 1.129 90 N CA 1.226 54.339 53.050 0.104 0.000 0.938 90 N CB -0.028 38.522 38.487 0.104 0.000 0.966 90 N HN 0.629 nan 8.380 nan 0.000 0.450 91 T N -0.849 113.699 114.554 -0.010 0.000 3.409 91 T HA 0.062 4.412 4.350 -0.000 0.000 0.242 91 T C 1.047 175.690 174.700 -0.095 0.000 1.000 91 T CA -0.193 61.891 62.100 -0.026 0.000 1.180 91 T CB -0.171 68.700 68.868 0.004 0.000 1.210 91 T HN 0.015 nan 8.240 nan 0.000 0.373 92 N N 0.985 119.567 118.700 -0.197 0.000 2.550 92 N HA 0.089 4.829 4.740 -0.000 0.000 0.186 92 N C 1.227 176.515 175.510 -0.370 0.000 1.110 92 N CA 0.410 53.276 53.050 -0.308 0.000 0.912 92 N CB 0.150 38.346 38.487 -0.485 0.000 0.968 92 N HN 0.156 nan 8.380 nan 0.000 0.448 93 V N -1.619 118.106 119.914 -0.316 0.000 3.137 93 V HA 0.204 4.324 4.120 -0.000 0.000 0.236 93 V C 2.115 178.168 176.094 -0.068 0.000 1.260 93 V CA 0.899 63.075 62.300 -0.206 0.000 1.244 93 V CB -0.347 31.322 31.823 -0.258 0.000 1.016 93 V HN 0.231 nan 8.190 nan 0.000 0.477 94 G N 0.566 109.346 108.800 -0.035 0.000 2.507 94 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.221 94 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.221 94 G C 1.510 176.349 174.900 -0.101 0.000 1.119 94 G CA 1.680 46.752 45.100 -0.048 0.000 0.751 94 G HN 0.440 nan 8.290 nan 0.000 0.574 95 L N -0.012 121.145 121.223 -0.111 0.000 1.950 95 L HA 0.060 4.400 4.340 -0.000 0.000 0.210 95 L C 2.838 179.604 176.870 -0.173 0.000 1.079 95 L CA 1.973 56.699 54.840 -0.190 0.000 0.754 95 L CB -0.417 41.563 42.059 -0.131 0.000 0.889 95 L HN 0.083 nan 8.230 nan 0.000 0.433 96 K N -0.894 119.474 120.400 -0.054 0.000 2.189 96 K HA -0.249 4.071 4.320 -0.000 0.000 0.207 96 K C 1.847 178.541 176.600 0.156 0.000 1.046 96 K CA 1.904 58.221 56.287 0.050 0.000 0.928 96 K CB -0.264 32.314 32.500 0.130 0.000 0.720 96 K HN 0.273 nan 8.250 nan 0.000 0.458 97 F N 0.277 120.136 119.950 -0.152 0.000 2.374 97 F HA 0.068 4.595 4.527 -0.000 0.000 0.291 97 F C 2.242 177.893 175.800 -0.249 0.000 1.084 97 F CA 0.542 58.443 58.000 -0.165 0.000 1.413 97 F CB -0.054 38.841 39.000 -0.175 0.000 1.099 97 F HN -0.126 nan 8.300 nan 0.000 0.534 98 R N -0.027 120.365 120.500 -0.179 0.000 2.062 98 R HA -0.169 4.171 4.340 -0.000 0.000 0.229 98 R C 2.131 178.143 176.300 -0.480 0.000 1.128 98 R CA 1.346 57.271 56.100 -0.292 0.000 0.960 98 R CB -0.711 29.387 30.300 -0.338 0.000 0.855 98 R HN 0.335 nan 8.270 nan 0.000 0.432 99 Q N 1.371 120.666 119.800 -0.842 0.000 1.954 99 Q HA -0.274 4.066 4.340 -0.000 0.000 0.215 99 Q C 2.081 177.988 176.000 -0.155 0.000 1.026 99 Q CA 2.233 57.521 55.803 -0.858 0.000 0.881 99 Q CB -0.392 28.060 28.738 -0.476 0.000 0.977 99 Q HN 0.370 nan 8.270 nan 0.000 0.416 100 L N -0.071 121.116 121.223 -0.061 0.000 1.929 100 L HA -0.307 4.033 4.340 -0.000 0.000 0.229 100 L C 2.357 179.353 176.870 0.210 0.000 1.086 100 L CA 1.835 56.723 54.840 0.081 0.000 0.798 100 L CB -0.790 41.216 42.059 -0.089 0.000 0.898 100 L HN 0.550 nan 8.230 nan 0.000 0.436 101 L N -0.469 120.802 121.223 0.080 0.000 2.199 101 L HA -0.385 3.955 4.340 -0.000 0.000 0.248 101 L C 2.207 179.208 176.870 0.218 0.000 1.116 101 L CA 3.283 58.191 54.840 0.113 0.000 0.843 101 L CB -1.296 40.769 42.059 0.010 0.000 0.961 101 L HN 0.769 nan 8.230 nan 0.000 0.441 102 W N -0.413 120.914 121.300 0.044 0.000 2.235 102 W HA -0.421 4.239 4.660 0.000 0.000 0.330 102 W C 2.368 178.909 176.519 0.037 0.000 1.329 102 W CA 2.374 59.757 57.345 0.064 0.000 1.337 102 W CB -0.849 28.691 29.460 0.133 0.000 1.115 102 W HN 0.342 nan 8.180 nan 0.000 0.491 103 F N 1.132 121.008 119.950 -0.123 0.000 2.007 103 F HA -0.376 4.151 4.527 -0.000 0.000 0.298 103 F C 2.874 178.270 175.800 -0.673 0.000 1.197 103 F CA 2.923 60.547 58.000 -0.627 0.000 1.195 103 F CB -1.502 37.403 39.000 -0.158 0.000 0.951 103 F HN -0.041 nan 8.300 nan 0.000 0.512 104 H N 1.007 119.763 119.070 -0.522 0.000 2.306 104 H HA -0.270 4.286 4.556 -0.000 0.000 0.289 104 H C 2.434 177.373 175.328 -0.649 0.000 1.081 104 H CA 2.624 58.249 56.048 -0.704 0.000 1.163 104 H CB -1.155 28.464 29.762 -0.240 0.000 1.357 104 H HN 0.423 nan 8.280 nan 0.000 0.524 105 I N 0.559 121.001 120.570 -0.212 0.000 2.496 105 I HA -0.430 3.740 4.170 -0.000 0.000 0.220 105 I C 2.726 178.722 176.117 -0.201 0.000 0.937 105 I CA 1.982 63.196 61.300 -0.144 0.000 1.248 105 I CB -0.693 37.284 38.000 -0.039 0.000 0.955 105 I HN 0.174 nan 8.210 nan 0.000 0.374 106 S N 0.335 115.843 115.700 -0.321 0.000 2.365 106 S HA -0.242 4.228 4.470 -0.000 0.000 0.225 106 S C 2.164 176.701 174.600 -0.104 0.000 1.039 106 S CA 1.523 59.617 58.200 -0.177 0.000 1.033 106 S CB -0.586 62.282 63.200 -0.554 0.000 0.887 106 S HN 0.610 nan 8.310 nan 0.000 0.447 107 A N 0.866 123.361 122.820 -0.541 0.000 1.917 107 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 107 A C 1.754 179.066 177.584 -0.453 0.000 1.182 107 A CA 1.244 52.942 52.037 -0.565 0.000 0.633 107 A CB -0.634 17.712 19.000 -1.091 0.000 0.819 107 A HN 0.423 nan 8.150 nan 0.000 0.448 108 L N 0.430 121.344 121.223 -0.516 0.000 2.855 108 L HA 0.056 4.396 4.340 -0.000 0.000 0.257 108 L C 0.796 177.493 176.870 -0.289 0.000 1.206 108 L CA 1.373 55.931 54.840 -0.470 0.000 1.042 108 L CB -0.278 41.428 42.059 -0.589 0.000 1.321 108 L HN 0.416 nan 8.230 nan 0.000 0.417 109 T N -2.963 111.417 114.554 -0.290 0.000 3.151 109 T HA 0.201 4.551 4.350 -0.000 0.000 0.257 109 T C 0.339 174.614 174.700 -0.709 0.000 0.872 109 T CA -0.048 61.745 62.100 -0.512 0.000 0.873 109 T CB 0.060 68.467 68.868 -0.769 0.000 1.272 109 T HN 0.058 nan 8.240 nan 0.000 0.543 110 F N 2.212 122.067 119.950 -0.159 0.000 2.818 110 F HA 0.586 5.113 4.527 -0.000 0.000 0.369 110 F C 1.408 177.131 175.800 -0.129 0.000 1.327 110 F CA -0.738 57.191 58.000 -0.118 0.000 1.211 110 F CB 0.269 39.200 39.000 -0.114 0.000 1.036 110 F HN 0.311 nan 8.300 nan 0.000 0.510 111 G N 1.098 109.887 108.800 -0.019 0.000 2.649 111 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.281 111 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.281 111 G C 0.815 175.677 174.900 -0.063 0.000 1.325 111 G CA 0.253 45.337 45.100 -0.028 0.000 0.916 111 G HN 0.426 nan 8.290 nan 0.000 0.562 112 R N -0.687 119.808 120.500 -0.009 0.000 2.056 112 R HA 0.069 4.409 4.340 -0.000 0.000 0.215 112 R C 2.615 178.928 176.300 0.023 0.000 1.205 112 R CA 0.802 56.895 56.100 -0.013 0.000 1.020 112 R CB -0.432 29.939 30.300 0.120 0.000 0.911 112 R HN 0.605 nan 8.270 nan 0.000 0.451 113 E N 0.779 121.015 120.200 0.060 0.000 2.113 113 E HA -0.232 4.118 4.350 -0.000 0.000 0.210 113 E C 1.905 178.544 176.600 0.065 0.000 1.040 113 E CA 2.078 58.519 56.400 0.068 0.000 0.847 113 E CB -0.726 29.013 29.700 0.064 0.000 0.755 113 E HN 0.286 nan 8.360 nan 0.000 0.459 114 T N 0.976 115.567 114.554 0.063 0.000 2.897 114 T HA -0.068 4.282 4.350 -0.000 0.000 0.271 114 T C 1.988 176.728 174.700 0.067 0.000 1.084 114 T CA 1.026 63.173 62.100 0.079 0.000 1.123 114 T CB -0.038 68.901 68.868 0.118 0.000 0.865 114 T HN -0.025 nan 8.240 nan 0.000 0.496 115 V N 1.206 121.134 119.914 0.023 0.000 2.398 115 V HA 0.035 4.155 4.120 -0.000 0.000 0.236 115 V C 2.416 178.560 176.094 0.082 0.000 1.054 115 V CA 0.833 63.114 62.300 -0.031 0.000 1.060 115 V CB -0.766 30.945 31.823 -0.187 0.000 0.707 115 V HN 0.376 nan 8.190 nan 0.000 0.480 116 L N 0.308 121.581 121.223 0.082 0.000 2.034 116 L HA -0.314 4.026 4.340 -0.000 0.000 0.217 116 L C 2.473 179.441 176.870 0.163 0.000 1.077 116 L CA 2.443 57.368 54.840 0.141 0.000 0.769 116 L CB -0.964 41.176 42.059 0.135 0.000 0.890 116 L HN 0.461 nan 8.230 nan 0.000 0.435 117 E N -0.941 119.340 120.200 0.135 0.000 2.396 117 E HA -0.239 4.111 4.350 -0.000 0.000 0.200 117 E C 1.818 178.510 176.600 0.153 0.000 1.023 117 E CA 0.787 57.260 56.400 0.121 0.000 0.857 117 E CB 0.003 29.757 29.700 0.089 0.000 0.775 117 E HN 0.562 nan 8.360 nan 0.000 0.525 118 Y N -0.106 120.226 120.300 0.054 0.000 2.226 118 Y HA -0.146 4.404 4.550 -0.000 0.000 0.275 118 Y C 1.810 177.791 175.900 0.135 0.000 1.087 118 Y CA 0.828 58.971 58.100 0.071 0.000 1.086 118 Y CB -0.312 38.169 38.460 0.035 0.000 1.026 118 Y HN -0.059 nan 8.280 nan 0.000 0.484 119 L N 0.468 122.059 121.223 0.614 0.000 2.077 119 L HA -0.388 3.952 4.340 -0.000 0.000 0.231 119 L C 2.301 179.373 176.870 0.336 0.000 1.100 119 L CA 2.044 57.153 54.840 0.448 0.000 0.819 119 L CB -1.759 40.480 42.059 0.300 0.000 0.913 119 L HN 0.280 nan 8.230 nan 0.000 0.446 120 V N -0.814 119.242 119.914 0.237 0.000 2.248 120 V HA -0.458 3.662 4.120 -0.000 0.000 0.254 120 V C 2.473 178.650 176.094 0.138 0.000 1.050 120 V CA 2.439 64.834 62.300 0.158 0.000 1.063 120 V CB -1.237 30.658 31.823 0.120 0.000 0.688 120 V HN 0.529 nan 8.190 nan 0.000 0.474 121 S N -0.708 115.055 115.700 0.105 0.000 2.377 121 S HA -0.290 4.180 4.470 -0.000 0.000 0.224 121 S C 1.679 176.350 174.600 0.118 0.000 1.042 121 S CA 2.359 60.595 58.200 0.060 0.000 1.086 121 S CB -0.678 62.511 63.200 -0.018 0.000 0.995 121 S HN 0.555 nan 8.310 nan 0.000 0.428 122 F N 2.201 122.137 119.950 -0.022 0.000 2.085 122 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 122 F C 2.296 178.155 175.800 0.098 0.000 1.096 122 F CA 1.525 59.557 58.000 0.054 0.000 1.227 122 F CB -0.977 38.114 39.000 0.151 0.000 0.983 122 F HN 0.290 nan 8.300 nan 0.000 0.482 123 G N 0.239 109.284 108.800 0.408 0.000 2.703 123 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.222 123 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.222 123 G C 1.647 176.484 174.900 -0.105 0.000 1.183 123 G CA 1.875 47.010 45.100 0.058 0.000 0.775 123 G HN 0.383 nan 8.290 nan 0.000 0.615 124 V N -0.447 119.432 119.914 -0.057 0.000 2.287 124 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 124 V C 2.240 178.283 176.094 -0.085 0.000 1.053 124 V CA 2.015 64.265 62.300 -0.084 0.000 1.027 124 V CB -0.757 31.039 31.823 -0.044 0.000 0.646 124 V HN 0.600 nan 8.190 nan 0.000 0.447 125 W N 0.496 121.644 121.300 -0.253 0.000 2.285 125 W HA -0.348 4.312 4.660 -0.000 0.000 0.333 125 W C 2.448 178.782 176.519 -0.310 0.000 1.290 125 W CA 2.826 59.969 57.345 -0.337 0.000 1.234 125 W CB -0.538 28.572 29.460 -0.583 0.000 1.154 125 W HN 0.261 nan 8.180 nan 0.000 0.463 126 I N 0.691 121.232 120.570 -0.048 0.000 2.208 126 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 126 I C 2.444 178.491 176.117 -0.117 0.000 1.097 126 I CA 1.961 63.239 61.300 -0.037 0.000 1.363 126 I CB -0.449 37.673 38.000 0.203 0.000 1.051 126 I HN 0.028 nan 8.210 nan 0.000 0.413 127 R N 0.344 120.777 120.500 -0.113 0.000 2.397 127 R HA -0.048 4.292 4.340 -0.000 0.000 0.213 127 R C -0.215 176.002 176.300 -0.139 0.000 1.102 127 R CA 0.784 56.815 56.100 -0.116 0.000 1.040 127 R CB -0.258 29.936 30.300 -0.176 0.000 0.844 127 R HN 0.290 nan 8.270 nan 0.000 0.478 128 T N 2.481 116.903 114.554 -0.221 0.000 2.809 128 T HA 0.248 4.598 4.350 -0.000 0.000 0.296 128 T C -2.622 171.901 174.700 -0.294 0.000 1.015 128 T CA -1.646 60.315 62.100 -0.232 0.000 0.954 128 T CB 1.741 70.464 68.868 -0.243 0.000 0.950 128 T HN -0.061 nan 8.240 nan 0.000 0.450 129 P HA -0.096 nan 4.420 nan 0.000 0.251 129 P C -2.011 175.046 177.300 -0.406 0.000 1.116 129 P CA -0.666 62.204 63.100 -0.384 0.000 0.776 129 P CB -0.021 31.329 31.700 -0.582 0.000 0.701 130 P HA -0.331 nan 4.420 nan 0.000 0.230 130 P C 1.326 178.501 177.300 -0.209 0.000 1.150 130 P CA 2.868 65.816 63.100 -0.253 0.000 0.933 130 P CB -0.407 31.189 31.700 -0.173 0.000 0.785 131 A N -2.976 119.705 122.820 -0.231 0.000 2.216 131 A HA -0.147 4.173 4.320 -0.000 0.000 0.214 131 A C 1.681 179.385 177.584 0.200 0.000 1.160 131 A CA 1.149 53.135 52.037 -0.085 0.000 0.725 131 A CB -1.381 17.541 19.000 -0.129 0.000 0.784 131 A HN 0.369 nan 8.150 nan 0.000 0.472 132 Y N -0.696 119.506 120.300 -0.164 0.000 2.444 132 Y HA 0.121 4.671 4.550 -0.000 0.000 0.252 132 Y C 1.006 176.771 175.900 -0.226 0.000 1.091 132 Y CA -0.638 57.361 58.100 -0.170 0.000 1.276 132 Y CB 0.334 38.699 38.460 -0.159 0.000 1.170 132 Y HN 0.314 nan 8.280 nan 0.000 0.517 133 R N 1.640 122.022 120.500 -0.197 0.000 2.536 133 R HA 0.447 4.787 4.340 -0.000 0.000 0.279 133 R C -3.136 173.046 176.300 -0.197 0.000 1.001 133 R CA -2.040 53.831 56.100 -0.383 0.000 1.027 133 R CB -0.240 29.441 30.300 -1.031 0.000 1.096 133 R HN -0.218 nan 8.270 nan 0.000 0.502 134 P HA 0.168 nan 4.420 nan 0.000 0.276 134 P C -2.143 175.313 177.300 0.260 0.000 1.235 134 P CA -1.549 61.620 63.100 0.116 0.000 0.772 134 P CB 0.714 32.497 31.700 0.139 0.000 0.871 135 P HA -0.172 nan 4.420 nan 0.000 0.220 135 P C -0.210 177.202 177.300 0.186 0.000 1.142 135 P CA 1.434 64.644 63.100 0.183 0.000 0.801 135 P CB -0.114 31.635 31.700 0.081 0.000 0.764 136 N N -0.138 118.653 118.700 0.152 0.000 2.558 136 N HA 0.338 5.078 4.740 -0.000 0.000 0.233 136 N C 0.077 175.530 175.510 -0.095 0.000 1.038 136 N CA -0.276 52.781 53.050 0.012 0.000 0.934 136 N CB 0.387 38.873 38.487 -0.001 0.000 1.175 136 N HN -0.003 nan 8.380 nan 0.000 0.512 137 A N 3.321 125.852 122.820 -0.483 0.000 2.346 137 A HA 0.392 4.712 4.320 -0.000 0.000 0.255 137 A C -1.894 175.271 177.584 -0.699 0.000 1.113 137 A CA -0.672 50.604 52.037 -1.269 0.000 0.798 137 A CB -0.394 17.646 19.000 -1.601 0.000 1.073 137 A HN 0.424 nan 8.150 nan 0.000 0.502 138 P HA 0.520 nan 4.420 nan 0.000 0.293 138 P C -1.011 176.092 177.300 -0.329 0.000 1.300 138 P CA 0.090 62.932 63.100 -0.429 0.000 0.792 138 P CB 0.806 32.242 31.700 -0.440 0.000 0.925 139 I N 2.020 122.476 120.570 -0.191 0.000 2.863 139 I HA 0.346 4.516 4.170 -0.000 0.000 0.311 139 I C 0.790 177.032 176.117 0.208 0.000 1.026 139 I CA -1.582 59.740 61.300 0.036 0.000 1.077 139 I CB 1.462 39.452 38.000 -0.016 0.000 1.262 139 I HN 0.113 nan 8.210 nan 0.000 0.461 140 L N 2.715 124.145 121.223 0.346 0.000 2.565 140 L HA 0.104 4.444 4.340 -0.000 0.000 0.275 140 L C 0.127 176.961 176.870 -0.060 0.000 1.137 140 L CA 0.565 55.443 54.840 0.062 0.000 0.915 140 L CB 0.270 42.161 42.059 -0.280 0.000 1.232 140 L HN 0.595 nan 8.230 nan 0.000 0.473 141 S N 2.246 117.932 115.700 -0.024 0.000 2.561 141 S HA 0.365 4.835 4.470 -0.000 0.000 0.303 141 S C -0.156 174.536 174.600 0.153 0.000 1.110 141 S CA -0.638 57.602 58.200 0.066 0.000 1.034 141 S CB 1.365 64.594 63.200 0.049 0.000 1.010 141 S HN 0.554 nan 8.310 nan 0.000 0.482 142 T N 5.740 120.477 114.554 0.305 0.000 2.871 142 T HA 0.139 4.489 4.350 -0.000 0.000 0.296 142 T C 0.583 175.383 174.700 0.167 0.000 0.998 142 T CA 0.131 62.428 62.100 0.330 0.000 1.162 142 T CB -0.303 68.686 68.868 0.202 0.000 0.947 142 T HN 0.535 nan 8.240 nan 0.000 0.536 143 L N 4.802 126.111 121.223 0.143 0.000 2.536 143 L HA 0.072 4.412 4.340 -0.000 0.000 0.294 143 L C -1.445 175.464 176.870 0.064 0.000 1.257 143 L CA -1.475 53.416 54.840 0.085 0.000 0.850 143 L CB -0.558 41.545 42.059 0.074 0.000 1.105 143 L HN 0.446 nan 8.230 nan 0.000 0.517 144 P HA -0.086 nan 4.420 nan 0.000 0.270 144 P C -0.135 177.182 177.300 0.029 0.000 1.216 144 P CA -0.030 63.090 63.100 0.033 0.000 0.788 144 P CB 0.370 32.084 31.700 0.024 0.000 0.883 145 E N 0.632 120.845 120.200 0.022 0.000 2.368 145 E HA 0.075 4.425 4.350 -0.000 0.000 0.283 145 E C -0.533 176.076 176.600 0.014 0.000 1.476 145 E CA 0.263 56.674 56.400 0.018 0.000 1.786 145 E CB -0.776 28.932 29.700 0.014 0.000 1.518 145 E HN 0.257 nan 8.360 nan 0.000 0.456 146 T N 1.129 115.692 114.554 0.015 0.000 3.410 146 T HA 0.139 4.489 4.350 -0.000 0.000 0.328 146 T C -0.435 174.273 174.700 0.014 0.000 1.567 146 T CA 0.092 62.200 62.100 0.013 0.000 1.626 146 T CB 0.482 69.356 68.868 0.011 0.000 0.939 146 T HN 0.441 nan 8.240 nan 0.000 0.656 147 T N 0.000 114.563 114.554 0.014 0.000 3.816 147 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 147 T CA 0.000 62.109 62.100 0.015 0.000 1.349 147 T CB 0.000 68.876 68.868 0.014 0.000 0.612 147 T HN 0.000 nan 8.240 nan 0.000 0.658