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_C 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 0.000 176.315 176.300 0.024 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 D N 5.443 125.857 120.400 0.024 0.000 2.274 2 D HA 0.662 5.302 4.640 -0.000 0.000 0.239 2 D C -1.363 174.953 176.300 0.028 0.000 1.104 2 D CA -0.094 53.923 54.000 0.029 0.000 0.840 2 D CB 0.913 41.730 40.800 0.029 0.000 1.100 2 D HN 0.576 nan 8.370 nan 0.000 0.477 3 I N 0.497 121.087 120.570 0.033 0.000 2.908 3 I HA 0.454 4.624 4.170 -0.000 0.000 0.300 3 I C -1.544 174.598 176.117 0.043 0.000 1.385 3 I CA -0.842 60.476 61.300 0.030 0.000 1.004 3 I CB 2.227 40.238 38.000 0.018 0.000 1.309 3 I HN 0.002 nan 8.210 nan 0.000 0.449 4 D N 4.610 125.039 120.400 0.049 0.000 2.278 4 D HA 0.518 5.158 4.640 -0.000 0.000 0.245 4 D C -2.101 174.217 176.300 0.030 0.000 1.052 4 D CA -1.840 52.209 54.000 0.082 0.000 0.834 4 D CB 2.954 43.831 40.800 0.128 0.000 1.194 4 D HN 0.415 nan 8.370 nan 0.000 0.481 5 P HA 0.012 nan 4.420 nan 0.000 0.239 5 P C 0.075 177.113 177.300 -0.435 0.000 1.184 5 P CA 0.868 63.789 63.100 -0.297 0.000 0.760 5 P CB 0.108 31.501 31.700 -0.512 0.000 0.884 6 Y N -1.484 118.843 120.300 0.046 0.000 2.581 6 Y HA 0.229 4.779 4.550 -0.000 0.000 0.271 6 Y C 2.047 177.990 175.900 0.072 0.000 1.100 6 Y CA -0.042 58.099 58.100 0.069 0.000 1.281 6 Y CB -0.390 38.026 38.460 -0.073 0.000 1.237 6 Y HN -0.281 nan 8.280 nan 0.000 0.514 7 K N 0.997 121.492 120.400 0.159 0.000 2.318 7 K HA -0.328 3.992 4.320 -0.000 0.000 0.204 7 K C 1.872 178.480 176.600 0.014 0.000 1.044 7 K CA 2.058 58.389 56.287 0.074 0.000 0.932 7 K CB -0.032 32.490 32.500 0.037 0.000 0.734 7 K HN 0.474 nan 8.250 nan 0.000 0.473 8 E N -0.129 120.045 120.200 -0.045 0.000 2.046 8 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 8 E C 0.118 176.498 176.600 -0.367 0.000 0.982 8 E CA 0.849 57.081 56.400 -0.280 0.000 0.800 8 E CB 0.102 29.503 29.700 -0.498 0.000 0.756 8 E HN 0.195 nan 8.360 nan 0.000 0.449 9 F N 0.898 120.863 119.950 0.026 0.000 2.899 9 F HA 0.378 4.905 4.527 -0.000 0.000 0.308 9 F C 0.788 176.651 175.800 0.105 0.000 1.221 9 F CA -0.059 57.981 58.000 0.068 0.000 1.265 9 F CB 0.732 39.818 39.000 0.143 0.000 1.253 9 F HN 0.091 nan 8.300 nan 0.000 0.534 10 G N 1.473 110.373 108.800 0.166 0.000 2.332 10 G HA2 0.043 4.003 3.960 -0.000 0.000 0.277 10 G HA3 0.043 4.003 3.960 -0.000 0.000 0.277 10 G C 0.070 175.058 174.900 0.146 0.000 0.884 10 G CA 0.436 45.612 45.100 0.127 0.000 1.251 10 G HN 0.961 nan 8.290 nan 0.000 0.462 11 A N -0.925 121.990 122.820 0.158 0.000 2.564 11 A HA 0.973 5.293 4.320 -0.000 0.000 0.291 11 A C -0.273 177.353 177.584 0.071 0.000 1.102 11 A CA 0.423 52.517 52.037 0.095 0.000 0.660 11 A CB 1.412 20.472 19.000 0.100 0.000 1.283 11 A HN 1.654 nan 8.150 nan 0.000 0.430 12 T N -1.129 113.359 114.554 -0.110 0.000 2.906 12 T HA 0.483 4.833 4.350 -0.000 0.000 0.295 12 T C 0.780 175.246 174.700 -0.390 0.000 1.075 12 T CA 0.323 62.351 62.100 -0.120 0.000 1.005 12 T CB 1.501 70.347 68.868 -0.036 0.000 1.136 12 T HN 1.785 nan 8.240 nan 0.000 0.498 13 V N 2.759 122.563 119.914 -0.184 0.000 2.229 13 V HA -0.000 4.120 4.120 -0.000 0.000 0.243 13 V C 2.346 178.377 176.094 -0.106 0.000 1.042 13 V CA 2.777 64.978 62.300 -0.166 0.000 1.000 13 V CB -0.792 31.086 31.823 0.092 0.000 0.637 13 V HN 1.066 nan 8.190 nan 0.000 0.446 14 E N -0.373 119.812 120.200 -0.025 0.000 2.236 14 E HA -0.318 4.032 4.350 -0.000 0.000 0.205 14 E C 2.136 178.751 176.600 0.025 0.000 1.028 14 E CA 2.281 58.688 56.400 0.012 0.000 0.827 14 E CB -0.324 29.391 29.700 0.025 0.000 0.735 14 E HN 0.731 nan 8.360 nan 0.000 0.470 15 L N 0.327 121.529 121.223 -0.035 0.000 2.005 15 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 15 L C 2.507 179.408 176.870 0.052 0.000 1.072 15 L CA 1.163 55.991 54.840 -0.019 0.000 0.744 15 L CB -0.212 41.773 42.059 -0.124 0.000 0.895 15 L HN 0.206 nan 8.230 nan 0.000 0.433 16 L N -0.468 120.725 121.223 -0.050 0.000 2.191 16 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 16 L C 2.719 179.670 176.870 0.135 0.000 1.103 16 L CA 1.217 56.092 54.840 0.058 0.000 0.769 16 L CB -0.705 41.350 42.059 -0.007 0.000 0.908 16 L HN 0.372 nan 8.230 nan 0.000 0.438 17 S N -0.096 115.651 115.700 0.079 0.000 2.528 17 S HA -0.207 4.263 4.470 -0.000 0.000 0.244 17 S C 1.749 176.407 174.600 0.098 0.000 0.982 17 S CA 0.698 58.934 58.200 0.060 0.000 0.953 17 S CB -0.461 62.765 63.200 0.043 0.000 0.754 17 S HN 0.448 nan 8.310 nan 0.000 0.529 18 F N 1.374 121.343 119.950 0.033 0.000 2.502 18 F HA 0.356 4.883 4.527 -0.000 0.000 0.298 18 F C 0.400 176.259 175.800 0.098 0.000 1.111 18 F CA 0.493 58.529 58.000 0.060 0.000 1.445 18 F CB 0.169 39.204 39.000 0.058 0.000 1.081 18 F HN 0.145 nan 8.300 nan 0.000 0.558 19 L N 1.137 122.478 121.223 0.196 0.000 2.329 19 L HA 0.391 4.731 4.340 -0.000 0.000 0.279 19 L C -2.223 174.742 176.870 0.159 0.000 1.014 19 L CA -2.336 52.622 54.840 0.197 0.000 0.814 19 L CB 1.145 43.319 42.059 0.192 0.000 1.257 19 L HN -0.255 nan 8.230 nan 0.000 0.424 20 P HA 0.034 nan 4.420 nan 0.000 0.262 20 P C 0.352 177.711 177.300 0.099 0.000 1.182 20 P CA 0.197 63.374 63.100 0.129 0.000 0.761 20 P CB 0.716 32.524 31.700 0.181 0.000 0.795 21 S N 2.321 118.004 115.700 -0.029 0.000 2.402 21 S HA -0.209 4.261 4.470 -0.000 0.000 0.233 21 S C 1.310 175.880 174.600 -0.049 0.000 1.030 21 S CA 1.899 60.015 58.200 -0.140 0.000 1.003 21 S CB -0.781 62.356 63.200 -0.106 0.000 0.813 21 S HN 0.706 nan 8.310 nan 0.000 0.477 22 D N 0.607 121.034 120.400 0.044 0.000 2.371 22 D HA -0.074 4.566 4.640 -0.000 0.000 0.221 22 D C 1.342 177.734 176.300 0.153 0.000 0.986 22 D CA 0.209 54.251 54.000 0.069 0.000 0.899 22 D CB -0.413 40.417 40.800 0.050 0.000 0.902 22 D HN 0.378 nan 8.370 nan 0.000 0.530 23 F N 1.745 121.747 119.950 0.087 0.000 2.022 23 F HA 0.139 4.666 4.527 -0.000 0.000 0.293 23 F C 0.509 176.390 175.800 0.134 0.000 1.142 23 F CA -0.134 57.945 58.000 0.131 0.000 1.177 23 F CB -0.758 38.351 39.000 0.181 0.000 0.982 23 F HN -0.169 nan 8.300 nan 0.000 0.473 24 F N 2.351 122.544 119.950 0.406 0.000 2.602 24 F HA 0.145 4.672 4.527 -0.000 0.000 0.367 24 F C -1.695 174.123 175.800 0.029 0.000 1.126 24 F CA -2.097 55.984 58.000 0.136 0.000 1.321 24 F CB -0.877 38.050 39.000 -0.122 0.000 1.094 24 F HN -0.066 nan 8.300 nan 0.000 0.594 25 P HA -0.042 nan 4.420 nan 0.000 0.266 25 P C -0.603 176.754 177.300 0.095 0.000 1.193 25 P CA -0.141 63.013 63.100 0.091 0.000 0.770 25 P CB 0.541 32.285 31.700 0.074 0.000 0.836 26 S N 1.532 117.268 115.700 0.061 0.000 2.549 26 S HA 0.041 4.511 4.470 -0.000 0.000 0.283 26 S C 1.415 176.040 174.600 0.042 0.000 1.320 26 S CA -0.645 57.588 58.200 0.054 0.000 1.058 26 S CB 0.061 63.291 63.200 0.051 0.000 0.882 26 S HN 0.211 nan 8.310 nan 0.000 0.498 27 V N 2.919 122.842 119.914 0.015 0.000 2.233 27 V HA -0.343 3.777 4.120 -0.000 0.000 0.256 27 V C 2.892 178.980 176.094 -0.010 0.000 1.069 27 V CA 2.656 64.918 62.300 -0.062 0.000 1.054 27 V CB -1.366 30.365 31.823 -0.154 0.000 0.664 27 V HN 1.036 nan 8.190 nan 0.000 0.453 28 R N 0.935 121.462 120.500 0.045 0.000 2.196 28 R HA -0.255 4.085 4.340 -0.000 0.000 0.244 28 R C 1.877 178.201 176.300 0.040 0.000 1.121 28 R CA 2.701 58.837 56.100 0.059 0.000 0.930 28 R CB -1.507 28.835 30.300 0.070 0.000 0.890 28 R HN 0.698 nan 8.270 nan 0.000 0.435 29 D N -0.097 120.325 120.400 0.038 0.000 2.137 29 D HA -0.209 4.431 4.640 -0.000 0.000 0.189 29 D C 2.126 178.448 176.300 0.037 0.000 0.998 29 D CA 2.011 56.033 54.000 0.036 0.000 0.839 29 D CB -0.541 40.281 40.800 0.038 0.000 0.962 29 D HN 0.189 nan 8.370 nan 0.000 0.446 30 L N 0.814 122.063 121.223 0.043 0.000 1.976 30 L HA -0.242 4.098 4.340 -0.000 0.000 0.223 30 L C 2.770 179.657 176.870 0.029 0.000 1.081 30 L CA 1.453 56.323 54.840 0.051 0.000 0.784 30 L CB -1.033 41.060 42.059 0.055 0.000 0.896 30 L HN 0.087 nan 8.230 nan 0.000 0.438 31 L N -0.934 120.290 121.223 0.002 0.000 1.978 31 L HA -0.310 4.030 4.340 -0.000 0.000 0.218 31 L C 2.398 179.283 176.870 0.025 0.000 1.075 31 L CA 1.638 56.481 54.840 0.006 0.000 0.767 31 L CB -1.149 40.914 42.059 0.008 0.000 0.890 31 L HN 0.363 nan 8.230 nan 0.000 0.434 32 D N -0.230 120.186 120.400 0.027 0.000 2.108 32 D HA -0.180 4.460 4.640 -0.000 0.000 0.190 32 D C 2.125 178.430 176.300 0.008 0.000 0.995 32 D CA 2.039 56.051 54.000 0.021 0.000 0.834 32 D CB -0.665 40.148 40.800 0.022 0.000 0.967 32 D HN 0.281 nan 8.370 nan 0.000 0.446 33 T N 1.460 116.020 114.554 0.011 0.000 2.592 33 T HA -0.249 4.101 4.350 -0.000 0.000 0.267 33 T C 1.778 176.463 174.700 -0.025 0.000 1.060 33 T CA 2.258 64.357 62.100 -0.001 0.000 1.167 33 T CB -0.545 68.341 68.868 0.031 0.000 0.863 33 T HN 0.303 nan 8.240 nan 0.000 0.431 34 A N 1.698 124.531 122.820 0.021 0.000 1.904 34 A HA 0.162 4.482 4.320 -0.000 0.000 0.207 34 A C 2.606 180.214 177.584 0.039 0.000 1.231 34 A CA 1.986 54.065 52.037 0.071 0.000 0.655 34 A CB -1.525 17.534 19.000 0.097 0.000 0.875 34 A HN 0.587 nan 8.150 nan 0.000 0.478 35 A N -1.029 121.832 122.820 0.068 0.000 2.255 35 A HA 0.159 4.479 4.320 -0.000 0.000 0.218 35 A C 1.834 179.424 177.584 0.010 0.000 1.175 35 A CA 1.974 54.048 52.037 0.062 0.000 0.682 35 A CB -0.909 18.127 19.000 0.059 0.000 0.784 35 A HN 1.435 nan 8.150 nan 0.000 0.482 36 A N -1.691 121.110 122.820 -0.031 0.000 2.462 36 A HA 0.506 4.826 4.320 -0.000 0.000 0.261 36 A C 1.124 178.634 177.584 -0.123 0.000 1.323 36 A CA 0.725 52.731 52.037 -0.051 0.000 0.913 36 A CB -0.135 18.843 19.000 -0.036 0.000 1.028 36 A HN 1.006 nan 8.150 nan 0.000 0.511 37 L N -4.471 116.626 121.223 -0.210 0.000 3.337 37 L HA 0.416 4.756 4.340 -0.000 0.000 0.313 37 L C 0.660 177.206 176.870 -0.540 0.000 1.071 37 L CA 0.986 55.563 54.840 -0.439 0.000 1.192 37 L CB -0.016 41.655 42.059 -0.647 0.000 1.895 37 L HN 0.140 nan 8.230 nan 0.000 0.596 38 Y N -0.826 119.471 120.300 -0.004 0.000 2.512 38 Y HA 0.372 4.922 4.550 -0.000 0.000 0.268 38 Y C 2.238 178.150 175.900 0.019 0.000 1.102 38 Y CA 0.195 58.299 58.100 0.007 0.000 1.261 38 Y CB -0.235 38.223 38.460 -0.004 0.000 1.250 38 Y HN -0.019 nan 8.280 nan 0.000 0.506 39 R N 1.101 121.689 120.500 0.146 0.000 2.310 39 R HA -0.379 3.961 4.340 -0.000 0.000 0.200 39 R C 1.394 177.751 176.300 0.096 0.000 1.076 39 R CA 2.762 58.919 56.100 0.095 0.000 0.499 39 R CB -0.722 29.608 30.300 0.051 0.000 0.797 39 R HN 0.274 nan 8.270 nan 0.000 0.279 40 D N -0.807 119.640 120.400 0.077 0.000 2.204 40 D HA -0.281 4.359 4.640 -0.000 0.000 0.189 40 D C 1.715 178.064 176.300 0.081 0.000 1.006 40 D CA 2.114 56.154 54.000 0.066 0.000 0.855 40 D CB -0.673 40.160 40.800 0.055 0.000 0.946 40 D HN 0.585 nan 8.370 nan 0.000 0.448 41 A N 0.046 122.939 122.820 0.122 0.000 1.948 41 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 41 A C 2.453 180.104 177.584 0.112 0.000 1.177 41 A CA 1.483 53.596 52.037 0.127 0.000 0.636 41 A CB -0.677 18.448 19.000 0.209 0.000 0.815 41 A HN 0.294 nan 8.150 nan 0.000 0.449 42 L N -1.300 119.995 121.223 0.120 0.000 2.168 42 L HA 0.009 4.349 4.340 -0.000 0.000 0.203 42 L C 1.537 178.448 176.870 0.068 0.000 1.078 42 L CA 0.668 55.567 54.840 0.097 0.000 0.780 42 L CB -0.458 41.658 42.059 0.094 0.000 0.939 42 L HN 0.304 nan 8.230 nan 0.000 0.451 43 E N 0.420 120.658 120.200 0.062 0.000 2.322 43 E HA 0.020 4.370 4.350 -0.000 0.000 0.195 43 E C 0.284 176.907 176.600 0.040 0.000 1.198 43 E CA -0.174 56.255 56.400 0.047 0.000 1.132 43 E CB 0.053 29.779 29.700 0.044 0.000 1.213 43 E HN 0.176 nan 8.360 nan 0.000 0.450 44 S N 0.622 116.347 115.700 0.042 0.000 2.621 44 S HA 0.360 4.830 4.470 -0.000 0.000 0.302 44 S C -2.067 172.553 174.600 0.033 0.000 1.093 44 S CA -1.665 56.553 58.200 0.031 0.000 1.017 44 S CB 1.151 64.365 63.200 0.023 0.000 1.077 44 S HN -0.139 nan 8.310 nan 0.000 0.517 45 P HA 0.293 nan 4.420 nan 0.000 0.255 45 P C -0.829 176.516 177.300 0.075 0.000 1.248 45 P CA 0.210 63.339 63.100 0.048 0.000 0.807 45 P CB 0.175 31.895 31.700 0.033 0.000 1.150 46 E N 0.959 121.175 120.200 0.027 0.000 2.109 46 E HA 0.099 4.449 4.350 -0.000 0.000 0.278 46 E C 0.330 176.919 176.600 -0.018 0.000 0.954 46 E CA -0.341 56.036 56.400 -0.039 0.000 0.779 46 E CB 0.303 29.936 29.700 -0.111 0.000 1.093 46 E HN 0.396 nan 8.360 nan 0.000 0.401 47 H N 1.692 120.712 119.070 -0.083 0.000 2.930 47 H HA 0.256 4.812 4.556 -0.000 0.000 0.307 47 H C 1.168 176.408 175.328 -0.148 0.000 1.247 47 H CA 0.201 56.199 56.048 -0.084 0.000 1.181 47 H CB -0.817 28.925 29.762 -0.034 0.000 1.390 47 H HN 0.518 nan 8.280 nan 0.000 0.549 48 A N 1.444 124.093 122.820 -0.286 0.000 2.067 48 A HA -0.275 4.045 4.320 -0.000 0.000 0.226 48 A C 1.311 178.756 177.584 -0.232 0.000 1.246 48 A CA 2.019 53.823 52.037 -0.389 0.000 0.689 48 A CB -0.474 18.117 19.000 -0.682 0.000 0.826 48 A HN 0.796 nan 8.150 nan 0.000 0.497 49 S N -5.263 110.386 115.700 -0.085 0.000 2.611 49 S HA 0.473 4.943 4.470 -0.000 0.000 0.270 49 S C -2.308 172.462 174.600 0.283 0.000 1.131 49 S CA -0.334 57.975 58.200 0.182 0.000 0.826 49 S CB 1.067 64.479 63.200 0.354 0.000 1.095 49 S HN -0.034 nan 8.310 nan 0.000 0.461 50 P HA -0.166 nan 4.420 nan 0.000 0.215 50 P C 1.292 178.767 177.300 0.291 0.000 1.153 50 P CA 1.548 64.771 63.100 0.205 0.000 0.853 50 P CB -0.448 31.306 31.700 0.091 0.000 0.788 51 H N -0.145 119.157 119.070 0.386 0.000 2.267 51 H HA -0.198 4.358 4.556 -0.000 0.000 0.291 51 H C 2.252 177.515 175.328 -0.108 0.000 1.094 51 H CA 2.094 58.244 56.048 0.170 0.000 1.227 51 H CB -1.176 28.602 29.762 0.026 0.000 1.351 51 H HN 0.342 nan 8.280 nan 0.000 0.483 52 H N -0.014 119.092 119.070 0.060 0.000 2.446 52 H HA -0.133 4.423 4.556 -0.000 0.000 0.296 52 H C 2.386 177.680 175.328 -0.055 0.000 1.047 52 H CA 1.958 57.976 56.048 -0.050 0.000 1.156 52 H CB -0.915 28.831 29.762 -0.026 0.000 1.405 52 H HN 0.232 nan 8.280 nan 0.000 0.588 53 T N 0.903 115.564 114.554 0.179 0.000 2.442 53 T HA -0.395 3.955 4.350 -0.000 0.000 0.237 53 T C 2.145 176.848 174.700 0.006 0.000 1.361 53 T CA 2.366 64.513 62.100 0.078 0.000 1.127 53 T CB -1.129 67.789 68.868 0.083 0.000 0.845 53 T HN 0.579 nan 8.240 nan 0.000 0.433 54 A N 1.704 124.528 122.820 0.006 0.000 1.953 54 A HA -0.166 4.154 4.320 -0.000 0.000 0.212 54 A C 2.243 179.723 177.584 -0.174 0.000 1.250 54 A CA 2.495 54.502 52.037 -0.050 0.000 0.726 54 A CB -1.418 17.604 19.000 0.037 0.000 0.837 54 A HN 0.662 nan 8.150 nan 0.000 0.481 55 L N -0.456 120.522 121.223 -0.408 0.000 2.173 55 L HA -0.445 3.895 4.340 -0.000 0.000 0.239 55 L C 2.629 179.381 176.870 -0.197 0.000 1.123 55 L CA 3.199 57.783 54.840 -0.426 0.000 0.847 55 L CB -0.585 41.176 42.059 -0.495 0.000 0.940 55 L HN 0.584 nan 8.230 nan 0.000 0.450 56 R N -0.957 119.470 120.500 -0.120 0.000 2.189 56 R HA -0.295 4.045 4.340 -0.000 0.000 0.252 56 R C 2.206 178.493 176.300 -0.021 0.000 1.134 56 R CA 2.260 58.334 56.100 -0.044 0.000 0.954 56 R CB -0.950 29.344 30.300 -0.010 0.000 0.890 56 R HN 0.639 nan 8.270 nan 0.000 0.443 57 Q N 0.210 119.991 119.800 -0.031 0.000 1.967 57 Q HA -0.235 4.105 4.340 -0.000 0.000 0.210 57 Q C 2.360 178.376 176.000 0.028 0.000 1.005 57 Q CA 1.964 57.768 55.803 0.001 0.000 0.862 57 Q CB -0.922 27.807 28.738 -0.014 0.000 0.939 57 Q HN 0.454 nan 8.270 nan 0.000 0.417 58 A N 0.953 123.743 122.820 -0.051 0.000 1.916 58 A HA -0.317 4.003 4.320 -0.000 0.000 0.224 58 A C 2.158 179.816 177.584 0.123 0.000 1.366 58 A CA 2.604 54.580 52.037 -0.103 0.000 0.692 58 A CB -1.186 17.643 19.000 -0.285 0.000 0.841 58 A HN 0.343 nan 8.150 nan 0.000 0.480 59 I N -0.218 120.397 120.570 0.075 0.000 2.052 59 I HA -0.299 3.871 4.170 -0.000 0.000 0.235 59 I C 2.527 178.815 176.117 0.284 0.000 1.046 59 I CA 1.876 63.277 61.300 0.168 0.000 1.308 59 I CB -0.835 37.218 38.000 0.089 0.000 1.031 59 I HN 0.396 nan 8.210 nan 0.000 0.395 60 L N 0.191 121.522 121.223 0.180 0.000 2.043 60 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 60 L C 2.646 179.627 176.870 0.184 0.000 1.075 60 L CA 1.646 56.581 54.840 0.158 0.000 0.752 60 L CB -1.080 41.036 42.059 0.095 0.000 0.891 60 L HN 0.350 nan 8.230 nan 0.000 0.432 61 A N -0.623 122.331 122.820 0.224 0.000 2.019 61 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 61 A C 2.136 179.892 177.584 0.286 0.000 1.164 61 A CA 1.499 53.678 52.037 0.237 0.000 0.644 61 A CB -0.778 18.402 19.000 0.301 0.000 0.805 61 A HN 0.752 nan 8.150 nan 0.000 0.449 62 W N 0.538 121.976 121.300 0.230 0.000 2.525 62 W HA 0.028 4.688 4.660 -0.000 0.000 0.288 62 W C 1.851 178.423 176.519 0.090 0.000 1.200 62 W CA 1.113 58.565 57.345 0.178 0.000 1.349 62 W CB -0.763 28.901 29.460 0.340 0.000 1.102 62 W HN 0.323 nan 8.180 nan 0.000 0.558 63 G N 1.281 110.281 108.800 0.333 0.000 2.475 63 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.220 63 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.220 63 G C 1.132 176.025 174.900 -0.011 0.000 1.125 63 G CA 1.338 46.543 45.100 0.174 0.000 0.755 63 G HN 0.217 nan 8.290 nan 0.000 0.565 64 D N 0.099 120.491 120.400 -0.013 0.000 2.350 64 D HA -0.001 4.639 4.640 -0.000 0.000 0.216 64 D C 2.447 178.659 176.300 -0.146 0.000 0.968 64 D CA 0.401 54.363 54.000 -0.063 0.000 0.894 64 D CB 0.154 40.933 40.800 -0.036 0.000 0.909 64 D HN 0.371 nan 8.370 nan 0.000 0.520 65 L N -0.643 120.421 121.223 -0.266 0.000 2.253 65 L HA 0.145 4.485 4.340 -0.000 0.000 0.205 65 L C 2.313 178.946 176.870 -0.395 0.000 1.078 65 L CA 0.259 54.870 54.840 -0.382 0.000 0.805 65 L CB -0.109 41.584 42.059 -0.610 0.000 0.963 65 L HN -0.103 nan 8.230 nan 0.000 0.459 66 M N -0.796 118.537 119.600 -0.445 0.000 2.619 66 M HA -0.034 4.446 4.480 -0.000 0.000 0.251 66 M C 1.145 177.386 176.300 -0.097 0.000 1.106 66 M CA 0.977 56.126 55.300 -0.252 0.000 1.086 66 M CB 0.004 32.517 32.600 -0.144 0.000 1.465 66 M HN 0.091 nan 8.290 nan 0.000 0.506 67 T N -0.021 114.477 114.554 -0.093 0.000 3.105 67 T HA 0.130 4.480 4.350 -0.000 0.000 0.253 67 T C 1.151 175.831 174.700 -0.033 0.000 1.047 67 T CA 0.153 62.233 62.100 -0.034 0.000 0.944 67 T CB 0.415 69.264 68.868 -0.032 0.000 1.016 67 T HN 0.268 nan 8.240 nan 0.000 0.544 68 L N 0.591 121.780 121.223 -0.058 0.000 2.519 68 L HA 0.584 4.924 4.340 -0.000 0.000 0.194 68 L C 2.375 179.286 176.870 0.068 0.000 1.072 68 L CA 0.849 55.675 54.840 -0.022 0.000 0.845 68 L CB -0.631 41.373 42.059 -0.092 0.000 1.138 68 L HN 0.057 nan 8.230 nan 0.000 0.487 69 A N -0.435 122.379 122.820 -0.010 0.000 2.070 69 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 69 A C 2.170 179.780 177.584 0.044 0.000 1.159 69 A CA 2.150 54.191 52.037 0.007 0.000 0.656 69 A CB -1.307 17.661 19.000 -0.053 0.000 0.800 69 A HN 0.656 nan 8.150 nan 0.000 0.453 70 T N -4.907 109.684 114.554 0.061 0.000 2.851 70 T HA -0.182 4.168 4.350 -0.000 0.000 0.262 70 T C 1.496 176.268 174.700 0.119 0.000 1.043 70 T CA 1.076 63.219 62.100 0.071 0.000 1.140 70 T CB -0.509 68.399 68.868 0.066 0.000 0.872 70 T HN 0.602 nan 8.240 nan 0.000 0.446 71 W N 1.957 123.237 121.300 -0.033 0.000 3.096 71 W HA 0.309 4.969 4.660 -0.000 0.000 0.241 71 W C 0.500 177.003 176.519 -0.027 0.000 1.316 71 W CA -0.178 57.151 57.345 -0.027 0.000 1.520 71 W CB 0.046 29.489 29.460 -0.028 0.000 1.128 71 W HN 0.038 nan 8.180 nan 0.000 0.707 72 V N 0.850 120.818 119.914 0.090 0.000 3.249 72 V HA 0.316 4.436 4.120 -0.000 0.000 0.338 72 V C 1.328 177.377 176.094 -0.075 0.000 1.363 72 V CA 1.047 63.347 62.300 -0.000 0.000 1.205 72 V CB -0.061 31.797 31.823 0.059 0.000 1.164 72 V HN 0.289 nan 8.190 nan 0.000 0.458 73 G N -1.052 107.681 108.800 -0.111 0.000 3.102 73 G HA2 0.009 3.969 3.960 -0.000 0.000 0.204 73 G HA3 0.009 3.969 3.960 -0.000 0.000 0.204 73 G C 1.128 175.941 174.900 -0.145 0.000 1.155 73 G CA 0.755 45.795 45.100 -0.100 0.000 0.931 73 G HN 0.330 nan 8.290 nan 0.000 0.691 74 T N 0.956 115.374 114.554 -0.228 0.000 2.976 74 T HA 0.061 4.411 4.350 -0.000 0.000 0.257 74 T C 1.586 176.071 174.700 -0.358 0.000 1.051 74 T CA 0.712 62.652 62.100 -0.266 0.000 1.141 74 T CB 0.044 68.734 68.868 -0.297 0.000 0.881 74 T HN 0.170 nan 8.240 nan 0.000 0.461 75 N N 0.488 118.862 118.700 -0.543 0.000 2.194 75 N HA 0.284 5.024 4.740 -0.000 0.000 0.231 75 N C -0.499 174.790 175.510 -0.368 0.000 1.247 75 N CA 0.077 52.820 53.050 -0.512 0.000 0.884 75 N CB 1.315 39.311 38.487 -0.819 0.000 1.146 75 N HN 0.286 nan 8.380 nan 0.000 0.516 76 L N 1.968 123.022 121.223 -0.281 0.000 2.725 76 L HA 0.176 4.516 4.340 -0.000 0.000 0.270 76 L C 0.357 177.160 176.870 -0.111 0.000 1.422 76 L CA -0.127 54.610 54.840 -0.172 0.000 0.770 76 L CB 0.744 42.716 42.059 -0.146 0.000 1.081 76 L HN -0.007 nan 8.230 nan 0.000 0.527 77 E N -1.081 119.058 120.200 -0.101 0.000 2.422 77 E HA 0.108 4.458 4.350 -0.000 0.000 0.267 77 E C -0.446 176.121 176.600 -0.055 0.000 1.466 77 E CA -0.198 56.160 56.400 -0.070 0.000 1.767 77 E CB 0.344 30.004 29.700 -0.066 0.000 1.471 77 E HN 0.332 nan 8.360 nan 0.000 0.446 78 D N 1.950 122.317 120.400 -0.054 0.000 2.149 78 D HA 0.190 4.830 4.640 -0.000 0.000 0.291 78 D C -1.003 175.278 176.300 -0.031 0.000 1.134 78 D CA -0.951 53.023 54.000 -0.042 0.000 1.056 78 D CB -0.874 39.900 40.800 -0.043 0.000 1.151 78 D HN 0.128 nan 8.370 nan 0.000 0.479 79 P HA 0.038 nan 4.420 nan 0.000 0.230 79 P C 0.117 177.406 177.300 -0.018 0.000 1.291 79 P CA 0.806 63.893 63.100 -0.021 0.000 0.702 79 P CB -0.004 31.684 31.700 -0.020 0.000 0.903 80 A N -1.328 121.483 122.820 -0.015 0.000 2.197 80 A HA 0.127 4.447 4.320 -0.000 0.000 0.210 80 A C 0.950 178.528 177.584 -0.010 0.000 1.180 80 A CA 0.468 52.498 52.037 -0.011 0.000 0.846 80 A CB -0.809 18.186 19.000 -0.008 0.000 0.884 80 A HN 0.383 nan 8.150 nan 0.000 0.487 81 S N -0.224 115.468 115.700 -0.014 0.000 2.955 81 S HA 0.559 5.029 4.470 -0.000 0.000 0.294 81 S C 0.158 174.749 174.600 -0.015 0.000 1.198 81 S CA -0.290 57.902 58.200 -0.013 0.000 1.008 81 S CB 0.555 63.743 63.200 -0.020 0.000 1.279 81 S HN 0.526 nan 8.310 nan 0.000 0.508 82 R N 1.142 121.636 120.500 -0.010 0.000 2.495 82 R HA 0.166 4.506 4.340 -0.000 0.000 0.299 82 R C -0.343 175.957 176.300 -0.001 0.000 0.902 82 R CA 0.182 56.276 56.100 -0.011 0.000 1.103 82 R CB 0.344 30.630 30.300 -0.022 0.000 1.750 82 R HN 0.487 nan 8.270 nan 0.000 0.480 83 D N 0.449 120.851 120.400 0.003 0.000 3.012 83 D HA -0.012 4.628 4.640 -0.000 0.000 0.284 83 D C 0.871 177.185 176.300 0.023 0.000 1.259 83 D CA 0.316 54.323 54.000 0.012 0.000 1.036 83 D CB -0.123 40.682 40.800 0.008 0.000 1.167 83 D HN 0.058 nan 8.370 nan 0.000 0.429 84 L N 2.102 123.336 121.223 0.019 0.000 2.869 84 L HA 0.002 4.342 4.340 -0.000 0.000 0.259 84 L C 1.214 178.108 176.870 0.039 0.000 1.162 84 L CA 0.444 55.302 54.840 0.030 0.000 0.975 84 L CB -0.559 41.510 42.059 0.017 0.000 1.217 84 L HN -0.019 nan 8.230 nan 0.000 0.418 85 V N -6.333 113.609 119.914 0.046 0.000 3.013 85 V HA 0.101 4.221 4.120 -0.000 0.000 0.238 85 V C 1.794 177.973 176.094 0.143 0.000 1.161 85 V CA 0.811 63.148 62.300 0.062 0.000 1.170 85 V CB -0.244 31.591 31.823 0.021 0.000 0.917 85 V HN -0.012 nan 8.190 nan 0.000 0.478 86 V N 1.429 121.392 119.914 0.081 0.000 2.626 86 V HA -0.158 3.962 4.120 -0.000 0.000 0.252 86 V C 2.833 178.970 176.094 0.072 0.000 1.067 86 V CA 2.235 64.571 62.300 0.060 0.000 1.081 86 V CB -0.367 31.474 31.823 0.030 0.000 0.686 86 V HN 0.685 nan 8.190 nan 0.000 0.468 87 S N 0.049 115.801 115.700 0.087 0.000 2.380 87 S HA -0.289 4.181 4.470 -0.000 0.000 0.213 87 S C 2.079 176.739 174.600 0.100 0.000 1.037 87 S CA 1.928 60.176 58.200 0.080 0.000 1.034 87 S CB -0.673 62.573 63.200 0.076 0.000 1.022 87 S HN 0.661 nan 8.310 nan 0.000 0.418 88 Y N 2.285 122.585 120.300 -0.000 0.000 2.136 88 Y HA -0.300 4.250 4.550 -0.000 0.000 0.271 88 Y C 1.805 177.705 175.900 -0.001 0.000 1.252 88 Y CA 2.371 60.470 58.100 -0.002 0.000 1.117 88 Y CB -1.211 37.243 38.460 -0.008 0.000 0.932 88 Y HN 0.162 nan 8.280 nan 0.000 0.512 89 V N 1.697 121.504 119.914 -0.178 0.000 2.231 89 V HA -0.394 3.726 4.120 -0.000 0.000 0.239 89 V C 2.127 178.126 176.094 -0.159 0.000 1.035 89 V CA 2.375 64.500 62.300 -0.290 0.000 0.989 89 V CB -0.962 30.820 31.823 -0.067 0.000 0.636 89 V HN 0.558 nan 8.190 nan 0.000 0.457 90 N N -0.247 118.439 118.700 -0.023 0.000 2.586 90 N HA -0.139 4.601 4.740 -0.000 0.000 0.191 90 N C 1.524 177.033 175.510 -0.001 0.000 1.085 90 N CA 1.767 54.838 53.050 0.036 0.000 0.921 90 N CB -0.043 38.483 38.487 0.064 0.000 0.954 90 N HN 0.565 nan 8.380 nan 0.000 0.448 91 T N -0.798 113.729 114.554 -0.045 0.000 3.026 91 T HA 0.035 4.385 4.350 -0.000 0.000 0.245 91 T C 1.591 176.239 174.700 -0.086 0.000 1.004 91 T CA 0.125 62.200 62.100 -0.042 0.000 1.069 91 T CB 0.268 69.133 68.868 -0.005 0.000 1.005 91 T HN 0.222 nan 8.240 nan 0.000 0.472 92 N N 0.584 119.175 118.700 -0.181 0.000 2.511 92 N HA 0.077 4.817 4.740 -0.000 0.000 0.190 92 N C 1.593 176.964 175.510 -0.232 0.000 1.037 92 N CA 0.789 53.709 53.050 -0.217 0.000 0.895 92 N CB -0.210 38.106 38.487 -0.286 0.000 1.149 92 N HN 0.093 nan 8.380 nan 0.000 0.437 93 V N -0.094 119.607 119.914 -0.355 0.000 2.949 93 V HA 0.326 4.446 4.120 -0.000 0.000 0.245 93 V C 1.930 177.999 176.094 -0.042 0.000 1.086 93 V CA 1.410 63.582 62.300 -0.213 0.000 1.097 93 V CB -0.698 30.930 31.823 -0.325 0.000 0.762 93 V HN 0.405 nan 8.190 nan 0.000 0.470 94 G N 0.493 109.292 108.800 -0.002 0.000 2.469 94 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.220 94 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.220 94 G C 1.501 176.470 174.900 0.116 0.000 1.136 94 G CA 1.526 46.742 45.100 0.193 0.000 0.759 94 G HN 0.514 nan 8.290 nan 0.000 0.562 95 L N 0.592 121.822 121.223 0.011 0.000 2.005 95 L HA 0.119 4.459 4.340 -0.000 0.000 0.207 95 L C 2.636 179.499 176.870 -0.011 0.000 1.072 95 L CA 2.519 57.320 54.840 -0.066 0.000 0.744 95 L CB -0.537 41.443 42.059 -0.132 0.000 0.895 95 L HN 0.217 nan 8.230 nan 0.000 0.433 96 K N -1.664 118.772 120.400 0.059 0.000 2.218 96 K HA -0.218 4.102 4.320 -0.000 0.000 0.205 96 K C 1.805 178.609 176.600 0.340 0.000 1.046 96 K CA 1.616 57.999 56.287 0.160 0.000 0.933 96 K CB -0.137 32.462 32.500 0.165 0.000 0.728 96 K HN 0.296 nan 8.250 nan 0.000 0.454 97 F N 0.897 120.877 119.950 0.050 0.000 2.222 97 F HA 0.074 4.601 4.527 -0.000 0.000 0.285 97 F C 2.247 178.060 175.800 0.022 0.000 1.068 97 F CA 0.919 58.951 58.000 0.053 0.000 1.265 97 F CB -0.528 38.522 39.000 0.083 0.000 1.087 97 F HN -0.020 nan 8.300 nan 0.000 0.511 98 R N 0.425 121.017 120.500 0.153 0.000 2.200 98 R HA -0.197 4.143 4.340 -0.000 0.000 0.234 98 R C 1.826 178.307 176.300 0.302 0.000 1.127 98 R CA 1.477 57.651 56.100 0.123 0.000 0.989 98 R CB -0.833 29.509 30.300 0.070 0.000 0.869 98 R HN 0.373 nan 8.270 nan 0.000 0.459 99 Q N 1.402 121.334 119.800 0.220 0.000 1.856 99 Q HA -0.169 4.171 4.340 -0.000 0.000 0.233 99 Q C 2.229 178.562 176.000 0.555 0.000 0.995 99 Q CA 2.084 58.111 55.803 0.374 0.000 0.877 99 Q CB -0.215 28.591 28.738 0.114 0.000 0.937 99 Q HN 0.451 nan 8.270 nan 0.000 0.423 100 L N 0.318 121.751 121.223 0.351 0.000 2.010 100 L HA -0.281 4.059 4.340 -0.000 0.000 0.219 100 L C 2.381 179.461 176.870 0.350 0.000 1.077 100 L CA 1.826 56.847 54.840 0.303 0.000 0.773 100 L CB -0.651 41.470 42.059 0.104 0.000 0.892 100 L HN 0.558 nan 8.230 nan 0.000 0.436 101 L N -0.305 121.038 121.223 0.200 0.000 1.987 101 L HA -0.328 4.012 4.340 -0.000 0.000 0.230 101 L C 2.406 179.412 176.870 0.226 0.000 1.089 101 L CA 3.064 57.985 54.840 0.134 0.000 0.802 101 L CB -0.874 41.203 42.059 0.030 0.000 0.905 101 L HN 0.698 nan 8.230 nan 0.000 0.441 102 W N 0.165 121.521 121.300 0.095 0.000 2.278 102 W HA -0.423 4.237 4.660 -0.000 0.000 0.336 102 W C 2.352 178.867 176.519 -0.007 0.000 1.322 102 W CA 2.492 59.852 57.345 0.025 0.000 1.217 102 W CB -1.357 28.096 29.460 -0.012 0.000 1.140 102 W HN 0.381 nan 8.180 nan 0.000 0.465 103 F N 1.056 120.731 119.950 -0.457 0.000 2.240 103 F HA -0.525 4.002 4.527 -0.000 0.000 0.288 103 F C 2.705 178.010 175.800 -0.824 0.000 1.153 103 F CA 3.261 60.663 58.000 -0.997 0.000 1.327 103 F CB -1.607 37.205 39.000 -0.314 0.000 0.898 103 F HN 0.174 nan 8.300 nan 0.000 0.540 104 H N 0.760 119.372 119.070 -0.763 0.000 2.385 104 H HA -0.267 4.289 4.556 -0.000 0.000 0.291 104 H C 2.447 177.336 175.328 -0.732 0.000 1.073 104 H CA 2.768 58.336 56.048 -0.801 0.000 1.142 104 H CB -1.103 28.484 29.762 -0.292 0.000 1.377 104 H HN 0.502 nan 8.280 nan 0.000 0.567 105 I N 0.569 120.959 120.570 -0.300 0.000 2.242 105 I HA -0.443 3.727 4.170 -0.000 0.000 0.242 105 I C 2.605 178.568 176.117 -0.256 0.000 0.998 105 I CA 1.831 62.997 61.300 -0.223 0.000 1.283 105 I CB -0.677 37.266 38.000 -0.095 0.000 0.985 105 I HN 0.221 nan 8.210 nan 0.000 0.415 106 S N 0.878 116.283 115.700 -0.493 0.000 2.363 106 S HA -0.242 4.228 4.470 -0.000 0.000 0.218 106 S C 2.305 176.799 174.600 -0.176 0.000 1.035 106 S CA 1.455 59.412 58.200 -0.404 0.000 1.043 106 S CB -0.827 61.787 63.200 -0.977 0.000 0.986 106 S HN 0.611 nan 8.310 nan 0.000 0.423 107 A N 1.388 123.883 122.820 -0.540 0.000 1.954 107 A HA -0.159 4.161 4.320 -0.000 0.000 0.222 107 A C 1.736 179.097 177.584 -0.373 0.000 1.199 107 A CA 1.661 53.405 52.037 -0.487 0.000 0.657 107 A CB -1.022 17.460 19.000 -0.863 0.000 0.823 107 A HN 0.394 nan 8.150 nan 0.000 0.463 108 L N 0.177 121.136 121.223 -0.441 0.000 2.869 108 L HA 0.022 4.362 4.340 -0.000 0.000 0.259 108 L C 1.014 177.789 176.870 -0.159 0.000 1.162 108 L CA 1.689 56.312 54.840 -0.361 0.000 0.975 108 L CB -0.574 41.167 42.059 -0.531 0.000 1.217 108 L HN 0.464 nan 8.230 nan 0.000 0.418 109 T N -4.171 110.300 114.554 -0.138 0.000 3.245 109 T HA 0.127 4.477 4.350 -0.000 0.000 0.261 109 T C 0.758 175.068 174.700 -0.651 0.000 0.842 109 T CA -0.095 61.802 62.100 -0.337 0.000 0.858 109 T CB -0.145 68.513 68.868 -0.350 0.000 1.262 109 T HN -0.000 nan 8.240 nan 0.000 0.587 110 F N 1.718 121.581 119.950 -0.145 0.000 2.740 110 F HA 0.595 5.122 4.527 -0.000 0.000 0.304 110 F C 1.352 177.086 175.800 -0.109 0.000 1.098 110 F CA 0.148 58.084 58.000 -0.106 0.000 1.258 110 F CB 0.646 39.590 39.000 -0.095 0.000 1.061 110 F HN 0.321 nan 8.300 nan 0.000 0.598 111 G N 1.217 110.014 108.800 -0.005 0.000 3.225 111 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.686 111 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.686 111 G C 0.445 175.311 174.900 -0.056 0.000 1.105 111 G CA -0.673 44.400 45.100 -0.045 0.000 0.831 111 G HN -0.007 nan 8.290 nan 0.000 0.578 112 R N 0.871 121.328 120.500 -0.071 0.000 2.234 112 R HA -0.230 4.110 4.340 -0.000 0.000 0.241 112 R C 2.417 178.724 176.300 0.011 0.000 1.115 112 R CA 2.479 58.569 56.100 -0.016 0.000 0.913 112 R CB -0.457 29.915 30.300 0.121 0.000 0.911 112 R HN 0.790 nan 8.270 nan 0.000 0.430 113 E N -0.173 120.049 120.200 0.038 0.000 2.021 113 E HA -0.154 4.196 4.350 -0.000 0.000 0.200 113 E C 2.068 178.695 176.600 0.045 0.000 1.015 113 E CA 1.925 58.352 56.400 0.045 0.000 0.824 113 E CB -0.908 28.818 29.700 0.043 0.000 0.762 113 E HN 0.404 nan 8.360 nan 0.000 0.454 114 T N 1.776 116.360 114.554 0.049 0.000 2.718 114 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 114 T C 2.100 176.850 174.700 0.083 0.000 1.033 114 T CA 1.708 63.855 62.100 0.078 0.000 1.151 114 T CB -0.425 68.514 68.868 0.119 0.000 0.853 114 T HN -0.028 nan 8.240 nan 0.000 0.466 115 V N 1.417 121.347 119.914 0.026 0.000 2.231 115 V HA -0.093 4.027 4.120 -0.000 0.000 0.240 115 V C 2.515 178.645 176.094 0.059 0.000 1.039 115 V CA 1.455 63.742 62.300 -0.022 0.000 0.998 115 V CB -0.909 30.796 31.823 -0.196 0.000 0.639 115 V HN 0.419 nan 8.190 nan 0.000 0.451 116 L N 0.002 121.253 121.223 0.046 0.000 2.011 116 L HA -0.347 3.993 4.340 -0.000 0.000 0.225 116 L C 2.566 179.487 176.870 0.085 0.000 1.084 116 L CA 2.354 57.234 54.840 0.067 0.000 0.791 116 L CB -1.070 41.027 42.059 0.063 0.000 0.898 116 L HN 0.419 nan 8.230 nan 0.000 0.440 117 E N -1.180 119.068 120.200 0.081 0.000 2.219 117 E HA -0.267 4.083 4.350 -0.000 0.000 0.198 117 E C 1.760 178.431 176.600 0.117 0.000 0.998 117 E CA 1.464 57.910 56.400 0.077 0.000 0.818 117 E CB -0.244 29.492 29.700 0.059 0.000 0.741 117 E HN 0.489 nan 8.360 nan 0.000 0.477 118 Y N 1.186 121.503 120.300 0.028 0.000 2.122 118 Y HA -0.355 4.195 4.550 -0.000 0.000 0.249 118 Y C 1.916 177.877 175.900 0.102 0.000 1.070 118 Y CA 1.529 59.660 58.100 0.052 0.000 1.059 118 Y CB -0.387 38.063 38.460 -0.016 0.000 0.988 118 Y HN -0.113 nan 8.280 nan 0.000 0.480 119 L N 0.235 121.783 121.223 0.541 0.000 2.107 119 L HA -0.405 3.935 4.340 -0.000 0.000 0.242 119 L C 2.227 179.239 176.870 0.237 0.000 1.115 119 L CA 2.217 57.258 54.840 0.334 0.000 0.842 119 L CB -2.094 40.032 42.059 0.111 0.000 0.941 119 L HN 0.344 nan 8.230 nan 0.000 0.448 120 V N -0.958 118.994 119.914 0.064 0.000 2.265 120 V HA -0.425 3.695 4.120 -0.000 0.000 0.247 120 V C 2.378 178.516 176.094 0.074 0.000 1.024 120 V CA 2.509 64.791 62.300 -0.031 0.000 1.038 120 V CB -1.395 30.421 31.823 -0.012 0.000 0.675 120 V HN 0.535 nan 8.190 nan 0.000 0.485 121 S N -0.742 115.014 115.700 0.094 0.000 2.462 121 S HA -0.178 4.292 4.470 -0.000 0.000 0.243 121 S C 1.439 176.151 174.600 0.187 0.000 1.003 121 S CA 2.043 60.307 58.200 0.107 0.000 0.970 121 S CB -0.494 62.743 63.200 0.062 0.000 0.762 121 S HN 0.576 nan 8.310 nan 0.000 0.510 122 F N 1.590 121.599 119.950 0.098 0.000 2.208 122 F HA 0.263 4.790 4.527 -0.000 0.000 0.282 122 F C 2.300 178.313 175.800 0.355 0.000 1.071 122 F CA 1.068 59.178 58.000 0.183 0.000 1.228 122 F CB -1.151 37.933 39.000 0.139 0.000 1.088 122 F HN 0.148 nan 8.300 nan 0.000 0.512 123 G N 0.491 109.835 108.800 0.908 0.000 2.657 123 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.224 123 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.224 123 G C 1.383 176.721 174.900 0.729 0.000 1.086 123 G CA 1.636 47.364 45.100 1.045 0.000 0.730 123 G HN 0.402 nan 8.290 nan 0.000 0.602 124 V N -1.686 118.498 119.914 0.449 0.000 2.878 124 V HA 0.053 4.173 4.120 -0.000 0.000 0.250 124 V C 2.119 178.272 176.094 0.099 0.000 1.075 124 V CA 0.854 63.312 62.300 0.263 0.000 1.096 124 V CB -0.609 31.323 31.823 0.183 0.000 0.724 124 V HN 0.548 nan 8.190 nan 0.000 0.467 125 W N 1.130 122.350 121.300 -0.134 0.000 2.304 125 W HA -0.281 4.379 4.660 -0.000 0.000 0.328 125 W C 2.343 178.748 176.519 -0.189 0.000 1.242 125 W CA 2.532 59.730 57.345 -0.244 0.000 1.243 125 W CB -0.318 28.811 29.460 -0.553 0.000 1.170 125 W HN 0.226 nan 8.180 nan 0.000 0.460 126 I N 0.750 121.419 120.570 0.165 0.000 2.286 126 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 126 I C 2.418 178.533 176.117 -0.003 0.000 1.115 126 I CA 1.834 63.219 61.300 0.142 0.000 1.392 126 I CB -0.369 37.765 38.000 0.225 0.000 1.065 126 I HN -0.033 nan 8.210 nan 0.000 0.418 127 R N 0.756 121.265 120.500 0.014 0.000 2.285 127 R HA 0.005 4.345 4.340 -0.000 0.000 0.213 127 R C 0.134 176.394 176.300 -0.067 0.000 1.068 127 R CA 0.738 56.824 56.100 -0.025 0.000 1.004 127 R CB -0.541 29.776 30.300 0.028 0.000 0.873 127 R HN 0.265 nan 8.270 nan 0.000 0.467 128 T N 2.091 116.567 114.554 -0.131 0.000 2.829 128 T HA 0.374 4.724 4.350 -0.000 0.000 0.282 128 T C -2.537 172.015 174.700 -0.247 0.000 0.990 128 T CA -1.630 60.357 62.100 -0.188 0.000 1.028 128 T CB 1.771 70.509 68.868 -0.217 0.000 0.951 128 T HN -0.074 nan 8.240 nan 0.000 0.460 129 P HA -0.051 nan 4.420 nan 0.000 0.269 129 P C -1.587 175.640 177.300 -0.122 0.000 1.200 129 P CA -0.886 62.114 63.100 -0.167 0.000 0.779 129 P CB 0.115 31.656 31.700 -0.265 0.000 0.841 130 P HA -0.286 nan 4.420 nan 0.000 0.207 130 P C 0.810 178.099 177.300 -0.020 0.000 0.926 130 P CA 1.850 64.925 63.100 -0.042 0.000 0.982 130 P CB -0.522 31.186 31.700 0.014 0.000 0.686 131 A N -1.912 120.936 122.820 0.046 0.000 2.259 131 A HA -0.119 4.201 4.320 -0.000 0.000 0.212 131 A C 1.015 178.461 177.584 -0.229 0.000 1.178 131 A CA 0.825 52.803 52.037 -0.098 0.000 0.734 131 A CB -1.641 17.256 19.000 -0.172 0.000 0.774 131 A HN 0.315 nan 8.150 nan 0.000 0.481 132 Y N 0.001 120.218 120.300 -0.140 0.000 2.607 132 Y HA 0.257 4.807 4.550 -0.000 0.000 0.266 132 Y C 0.788 176.569 175.900 -0.199 0.000 1.178 132 Y CA -0.380 57.637 58.100 -0.138 0.000 1.226 132 Y CB 0.134 38.520 38.460 -0.122 0.000 1.144 132 Y HN 0.459 nan 8.280 nan 0.000 0.528 133 R N -1.372 119.036 120.500 -0.153 0.000 2.725 133 R HA 0.627 4.967 4.340 -0.000 0.000 0.277 133 R C -3.257 172.950 176.300 -0.156 0.000 0.987 133 R CA -2.054 53.851 56.100 -0.326 0.000 0.901 133 R CB 0.831 30.607 30.300 -0.873 0.000 1.207 133 R HN -0.198 nan 8.270 nan 0.000 0.463 134 P HA -0.054 nan 4.420 nan 0.000 0.271 134 P C -2.014 175.492 177.300 0.343 0.000 1.212 134 P CA -0.719 62.515 63.100 0.224 0.000 0.788 134 P CB 0.109 32.009 31.700 0.332 0.000 0.865 135 P HA -0.138 nan 4.420 nan 0.000 0.215 135 P C -0.124 177.344 177.300 0.280 0.000 1.157 135 P CA 1.668 64.892 63.100 0.207 0.000 0.868 135 P CB -0.128 31.634 31.700 0.103 0.000 0.788 136 N N -1.415 117.383 118.700 0.163 0.000 2.381 136 N HA 0.515 5.255 4.740 -0.000 0.000 0.294 136 N C -1.228 173.982 175.510 -0.499 0.000 1.216 136 N CA -1.334 51.637 53.050 -0.132 0.000 0.803 136 N CB 0.565 38.988 38.487 -0.106 0.000 1.372 136 N HN -0.095 nan 8.380 nan 0.000 0.500 137 A N 0.341 122.543 122.820 -1.029 0.000 2.309 137 A HA 0.506 4.826 4.320 -0.000 0.000 0.290 137 A C -2.254 175.077 177.584 -0.421 0.000 1.206 137 A CA -1.258 50.011 52.037 -1.281 0.000 0.850 137 A CB -0.572 17.714 19.000 -1.190 0.000 1.118 137 A HN 0.642 nan 8.150 nan 0.000 0.523 138 P HA 0.267 nan 4.420 nan 0.000 0.264 138 P C -0.551 176.649 177.300 -0.167 0.000 1.183 138 P CA 0.638 63.656 63.100 -0.137 0.000 0.763 138 P CB 0.305 31.947 31.700 -0.097 0.000 0.807 139 I N 1.310 121.819 120.570 -0.102 0.000 3.102 139 I HA 0.200 4.370 4.170 -0.000 0.000 0.310 139 I C -0.080 176.067 176.117 0.050 0.000 1.246 139 I CA -1.450 59.833 61.300 -0.027 0.000 0.979 139 I CB 1.602 39.662 38.000 0.101 0.000 1.267 139 I HN 0.098 nan 8.210 nan 0.000 0.451 140 L N 2.364 123.669 121.223 0.137 0.000 2.747 140 L HA -0.061 4.279 4.340 -0.000 0.000 0.286 140 L C 0.236 177.278 176.870 0.286 0.000 1.216 140 L CA 0.859 55.806 54.840 0.178 0.000 0.930 140 L CB -0.501 41.500 42.059 -0.096 0.000 1.216 140 L HN 0.507 nan 8.230 nan 0.000 0.486 141 S N 1.370 117.246 115.700 0.293 0.000 2.649 141 S HA 0.314 4.784 4.470 -0.000 0.000 0.274 141 S C 0.625 175.327 174.600 0.170 0.000 1.176 141 S CA -0.520 57.797 58.200 0.194 0.000 0.988 141 S CB 1.651 64.913 63.200 0.105 0.000 1.071 141 S HN 0.702 nan 8.310 nan 0.000 0.478 142 T N 5.659 120.255 114.554 0.070 0.000 2.502 142 T HA -0.131 4.219 4.350 -0.000 0.000 0.258 142 T C 1.961 176.665 174.700 0.006 0.000 1.146 142 T CA 1.872 63.959 62.100 -0.022 0.000 1.208 142 T CB -0.723 68.061 68.868 -0.140 0.000 0.864 142 T HN 0.636 nan 8.240 nan 0.000 0.402 143 L N 0.890 122.109 121.223 -0.008 0.000 2.012 143 L HA -0.199 4.141 4.340 -0.000 0.000 0.236 143 L C 0.103 176.981 176.870 0.013 0.000 1.099 143 L CA 1.964 56.803 54.840 -0.002 0.000 0.821 143 L CB -2.401 39.656 42.059 -0.004 0.000 0.918 143 L HN 0.299 nan 8.230 nan 0.000 0.445 144 P HA -0.087 nan 4.420 nan 0.000 0.227 144 P C -0.278 177.041 177.300 0.032 0.000 1.145 144 P CA 1.207 64.322 63.100 0.026 0.000 0.769 144 P CB 0.074 31.790 31.700 0.027 0.000 0.769 145 E N -1.701 118.524 120.200 0.042 0.000 2.293 145 E HA 0.577 4.927 4.350 -0.000 0.000 0.270 145 E C -0.834 175.790 176.600 0.041 0.000 0.879 145 E CA -0.593 55.832 56.400 0.043 0.000 0.756 145 E CB 2.318 32.048 29.700 0.050 0.000 1.208 145 E HN -0.315 nan 8.360 nan 0.000 0.428 146 T N 1.180 115.755 114.554 0.034 0.000 3.841 146 T HA 0.093 4.443 4.350 -0.000 0.000 0.428 146 T C -0.499 174.217 174.700 0.027 0.000 1.447 146 T CA -0.656 61.463 62.100 0.032 0.000 1.135 146 T CB 1.343 70.228 68.868 0.028 0.000 1.389 146 T HN 0.618 nan 8.240 nan 0.000 0.461 147 T N 0.000 114.570 114.554 0.027 0.000 3.816 147 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 147 T CA 0.000 62.114 62.100 0.023 0.000 1.349 147 T CB 0.000 68.881 68.868 0.021 0.000 0.612 147 T HN 0.000 nan 8.240 nan 0.000 0.658