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 3kxs_1_F DATA FIRST_RESID 1 DATA SEQUENCE MDIDPYKEFG ATVELLSFLP SDFFPSVRDL LDTAAALYRD ALESPEHCSP DATA SEQUENCE HHTALRQAIL CWGDLMTLAT WVGTNLEDPA SRDLVVSYVN TNVGLKFRQL DATA SEQUENCE LWFHISCLTF GRETVLEYLV SFGVWIRTPP AARPPNAPIL ST 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 D N 1.575 121.979 120.400 0.006 0.000 2.408 2 D HA 0.576 5.216 4.640 0.000 0.000 0.261 2 D C -1.657 174.647 176.300 0.007 0.000 1.190 2 D CA -0.047 53.958 54.000 0.008 0.000 0.910 2 D CB 0.698 41.503 40.800 0.008 0.000 1.097 2 D HN 0.444 nan 8.370 nan 0.000 0.522 3 I N 2.156 122.730 120.570 0.007 0.000 2.321 3 I HA 0.223 4.393 4.170 0.000 0.000 0.291 3 I C 0.008 176.130 176.117 0.010 0.000 0.998 3 I CA -0.759 60.544 61.300 0.005 0.000 1.227 3 I CB 1.402 39.403 38.000 0.002 0.000 1.368 3 I HN 0.241 nan 8.210 nan 0.000 0.466 4 D N 9.572 129.985 120.400 0.021 0.000 2.347 4 D HA 0.185 4.825 4.640 0.000 0.000 0.235 4 D C -1.462 174.858 176.300 0.034 0.000 1.149 4 D CA -1.940 52.087 54.000 0.045 0.000 0.850 4 D CB 1.791 42.634 40.800 0.072 0.000 1.061 4 D HN 0.296 nan 8.370 nan 0.000 0.487 5 P HA -0.112 nan 4.420 nan 0.000 0.230 5 P C 0.721 177.998 177.300 -0.039 0.000 1.158 5 P CA 0.741 63.784 63.100 -0.095 0.000 0.769 5 P CB 0.102 31.644 31.700 -0.263 0.000 0.807 6 Y N 0.277 120.635 120.300 0.097 0.000 2.490 6 Y HA 0.111 4.661 4.550 -0.000 0.000 0.285 6 Y C 2.731 178.716 175.900 0.142 0.000 1.117 6 Y CA 0.461 58.615 58.100 0.089 0.000 1.262 6 Y CB -0.389 37.937 38.460 -0.222 0.000 1.043 6 Y HN -0.132 nan 8.280 nan 0.000 0.553 7 K N 1.618 122.131 120.400 0.189 0.000 2.063 7 K HA -0.257 4.063 4.320 0.000 0.000 0.208 7 K C 1.803 178.415 176.600 0.020 0.000 1.048 7 K CA 2.019 58.361 56.287 0.093 0.000 0.928 7 K CB -0.111 32.414 32.500 0.043 0.000 0.713 7 K HN 0.570 nan 8.250 nan 0.000 0.442 8 E N -0.785 119.351 120.200 -0.108 0.000 2.409 8 E HA -0.164 4.186 4.350 0.000 0.000 0.198 8 E C 0.671 176.996 176.600 -0.460 0.000 1.024 8 E CA 0.764 56.957 56.400 -0.344 0.000 0.861 8 E CB -0.089 29.282 29.700 -0.549 0.000 0.788 8 E HN 0.311 nan 8.360 nan 0.000 0.521 9 F N 0.203 120.246 119.950 0.154 0.000 2.653 9 F HA 0.405 4.932 4.527 -0.000 0.000 0.304 9 F C 1.499 177.474 175.800 0.290 0.000 1.092 9 F CA 0.135 58.293 58.000 0.263 0.000 1.279 9 F CB 1.221 40.541 39.000 0.534 0.000 1.044 9 F HN 0.165 nan 8.300 nan 0.000 0.564 10 G N 0.563 109.522 108.800 0.265 0.000 2.136 10 G HA2 -0.034 3.926 3.960 0.000 0.000 0.242 10 G HA3 -0.034 3.926 3.960 0.000 0.000 0.242 10 G C 0.189 175.203 174.900 0.190 0.000 0.989 10 G CA 0.074 45.296 45.100 0.203 0.000 0.682 10 G HN 0.713 nan 8.290 nan 0.000 0.522 11 A N -1.237 121.695 122.820 0.186 0.000 2.437 11 A HA 1.076 5.396 4.320 0.000 0.000 0.288 11 A C 0.267 177.852 177.584 0.001 0.000 1.201 11 A CA 0.533 52.588 52.037 0.031 0.000 0.795 11 A CB 1.461 20.344 19.000 -0.196 0.000 1.359 11 A HN 1.797 nan 8.150 nan 0.000 0.435 12 T N -3.475 110.995 114.554 -0.140 0.000 2.865 12 T HA 0.491 4.841 4.350 0.000 0.000 0.294 12 T C 0.716 175.259 174.700 -0.261 0.000 1.119 12 T CA 0.045 62.098 62.100 -0.079 0.000 1.007 12 T CB 0.740 69.580 68.868 -0.047 0.000 1.225 12 T HN 0.653 nan 8.240 nan 0.000 0.515 13 V N 1.087 120.973 119.914 -0.047 0.000 2.324 13 V HA -0.174 3.946 4.120 0.000 0.000 0.250 13 V C 2.634 178.628 176.094 -0.167 0.000 1.060 13 V CA 2.340 64.591 62.300 -0.082 0.000 1.042 13 V CB -1.101 30.757 31.823 0.059 0.000 0.650 13 V HN 0.930 nan 8.190 nan 0.000 0.450 14 E N -0.038 120.107 120.200 -0.090 0.000 2.077 14 E HA -0.209 4.141 4.350 0.000 0.000 0.193 14 E C 1.953 178.525 176.600 -0.046 0.000 0.989 14 E CA 1.003 57.380 56.400 -0.038 0.000 0.800 14 E CB -0.514 29.187 29.700 0.001 0.000 0.746 14 E HN 0.439 nan 8.360 nan 0.000 0.452 15 L N 0.224 121.369 121.223 -0.131 0.000 2.129 15 L HA -0.179 4.161 4.340 0.000 0.000 0.212 15 L C 1.695 178.483 176.870 -0.137 0.000 1.087 15 L CA 1.503 56.257 54.840 -0.144 0.000 0.757 15 L CB -0.134 41.825 42.059 -0.167 0.000 0.896 15 L HN 0.174 nan 8.230 nan 0.000 0.434 16 L N -1.223 119.847 121.223 -0.255 0.000 2.084 16 L HA -0.008 4.332 4.340 0.000 0.000 0.202 16 L C 2.646 179.481 176.870 -0.058 0.000 1.074 16 L CA 1.753 56.475 54.840 -0.196 0.000 0.757 16 L CB -1.448 40.328 42.059 -0.472 0.000 0.918 16 L HN 0.537 nan 8.230 nan 0.000 0.444 17 S N -1.021 114.623 115.700 -0.093 0.000 2.481 17 S HA -0.178 4.292 4.470 0.000 0.000 0.231 17 S C 1.991 176.585 174.600 -0.010 0.000 0.996 17 S CA 0.344 58.507 58.200 -0.062 0.000 0.942 17 S CB -0.860 62.298 63.200 -0.070 0.000 0.768 17 S HN 0.287 nan 8.310 nan 0.000 0.520 18 F N 2.563 122.447 119.950 -0.110 0.000 2.202 18 F HA 0.166 4.692 4.527 -0.000 0.000 0.301 18 F C 0.949 176.654 175.800 -0.157 0.000 1.082 18 F CA 0.536 58.471 58.000 -0.109 0.000 1.313 18 F CB -0.276 38.659 39.000 -0.108 0.000 1.024 18 F HN 0.147 nan 8.300 nan 0.000 0.495 19 L N 1.426 122.624 121.223 -0.041 0.000 2.472 19 L HA 0.176 4.516 4.340 0.000 0.000 0.260 19 L C -1.771 174.962 176.870 -0.228 0.000 1.209 19 L CA -2.032 52.576 54.840 -0.387 0.000 0.817 19 L CB -0.594 40.919 42.059 -0.910 0.000 1.106 19 L HN -0.102 nan 8.230 nan 0.000 0.479 20 P HA 0.110 nan 4.420 nan 0.000 0.272 20 P C -0.019 177.318 177.300 0.063 0.000 1.230 20 P CA -0.315 62.745 63.100 -0.067 0.000 0.788 20 P CB 0.962 32.658 31.700 -0.007 0.000 0.949 21 S N 0.495 116.263 115.700 0.113 0.000 2.357 21 S HA -0.120 4.350 4.470 0.000 0.000 0.221 21 S C 1.259 175.975 174.600 0.194 0.000 1.031 21 S CA 1.308 59.640 58.200 0.219 0.000 0.982 21 S CB -0.833 62.433 63.200 0.109 0.000 0.853 21 S HN 0.540 nan 8.310 nan 0.000 0.458 22 D N 0.738 121.197 120.400 0.098 0.000 2.362 22 D HA -0.100 4.540 4.640 0.000 0.000 0.215 22 D C 1.272 177.577 176.300 0.009 0.000 0.978 22 D CA 0.465 54.499 54.000 0.058 0.000 0.921 22 D CB -0.270 40.559 40.800 0.048 0.000 0.895 22 D HN 0.370 nan 8.370 nan 0.000 0.494 23 F N 0.352 120.177 119.950 -0.209 0.000 2.146 23 F HA 0.003 4.530 4.527 0.000 0.000 0.298 23 F C 0.467 175.947 175.800 -0.534 0.000 1.096 23 F CA 0.512 58.239 58.000 -0.455 0.000 1.275 23 F CB -0.199 38.296 39.000 -0.842 0.000 1.008 23 F HN -0.259 nan 8.300 nan 0.000 0.480 24 F N 2.676 122.465 119.950 -0.267 0.000 2.472 24 F HA 0.274 4.801 4.527 -0.000 0.000 0.364 24 F C -1.753 173.926 175.800 -0.203 0.000 1.090 24 F CA -2.333 55.473 58.000 -0.323 0.000 1.188 24 F CB -0.475 38.432 39.000 -0.155 0.000 1.105 24 F HN -0.133 nan 8.300 nan 0.000 0.536 25 P HA 0.042 nan 4.420 nan 0.000 0.271 25 P C -0.417 176.907 177.300 0.040 0.000 1.233 25 P CA -0.477 62.624 63.100 0.001 0.000 0.789 25 P CB 0.445 32.161 31.700 0.027 0.000 0.951 26 S N -0.364 115.344 115.700 0.014 0.000 2.587 26 S HA 0.027 4.497 4.470 0.000 0.000 0.260 26 S C 1.393 175.967 174.600 -0.042 0.000 1.353 26 S CA -0.501 57.697 58.200 -0.003 0.000 0.995 26 S CB -0.251 62.952 63.200 0.005 0.000 0.912 26 S HN 0.197 nan 8.310 nan 0.000 0.568 27 V N 1.385 121.223 119.914 -0.128 0.000 2.332 27 V HA -0.171 3.949 4.120 0.000 0.000 0.248 27 V C 2.867 178.874 176.094 -0.145 0.000 1.055 27 V CA 2.390 64.525 62.300 -0.274 0.000 1.038 27 V CB -1.189 30.246 31.823 -0.647 0.000 0.651 27 V HN 0.934 nan 8.190 nan 0.000 0.450 28 R N 0.334 120.804 120.500 -0.050 0.000 2.081 28 R HA -0.152 4.188 4.340 0.000 0.000 0.235 28 R C 1.968 178.269 176.300 0.002 0.000 1.131 28 R CA 1.804 57.906 56.100 0.003 0.000 0.960 28 R CB -0.443 29.879 30.300 0.037 0.000 0.856 28 R HN 0.496 nan 8.270 nan 0.000 0.436 29 D N 0.069 120.470 120.400 0.001 0.000 2.117 29 D HA -0.126 4.514 4.640 0.000 0.000 0.198 29 D C 1.884 178.194 176.300 0.017 0.000 0.982 29 D CA 1.214 55.220 54.000 0.010 0.000 0.828 29 D CB -0.082 40.726 40.800 0.013 0.000 0.967 29 D HN 0.255 nan 8.370 nan 0.000 0.464 30 L N 0.245 121.479 121.223 0.019 0.000 2.027 30 L HA -0.122 4.219 4.340 0.000 0.000 0.206 30 L C 2.614 179.499 176.870 0.025 0.000 1.074 30 L CA 0.664 55.527 54.840 0.039 0.000 0.745 30 L CB -0.410 41.684 42.059 0.058 0.000 0.898 30 L HN 0.026 nan 8.230 nan 0.000 0.433 31 L N -0.382 120.841 121.223 0.000 0.000 2.012 31 L HA -0.261 4.079 4.340 0.000 0.000 0.210 31 L C 2.356 179.243 176.870 0.027 0.000 1.073 31 L CA 1.302 56.153 54.840 0.018 0.000 0.748 31 L CB -0.746 41.323 42.059 0.017 0.000 0.891 31 L HN 0.333 nan 8.230 nan 0.000 0.431 32 D N -0.615 119.796 120.400 0.018 0.000 2.123 32 D HA -0.154 4.486 4.640 0.000 0.000 0.196 32 D C 2.139 178.437 176.300 -0.004 0.000 0.992 32 D CA 1.689 55.695 54.000 0.010 0.000 0.833 32 D CB -0.266 40.538 40.800 0.007 0.000 0.954 32 D HN 0.289 nan 8.370 nan 0.000 0.455 33 T N 0.792 115.344 114.554 -0.002 0.000 2.746 33 T HA -0.129 4.221 4.350 0.000 0.000 0.267 33 T C 2.024 176.713 174.700 -0.018 0.000 1.039 33 T CA 1.559 63.645 62.100 -0.022 0.000 1.142 33 T CB -0.257 68.609 68.868 -0.003 0.000 0.866 33 T HN 0.211 nan 8.240 nan 0.000 0.444 34 A N 1.372 124.219 122.820 0.045 0.000 1.902 34 A HA 0.178 4.498 4.320 0.000 0.000 0.217 34 A C 2.621 180.252 177.584 0.078 0.000 1.181 34 A CA 1.836 53.947 52.037 0.123 0.000 0.623 34 A CB -1.124 17.944 19.000 0.112 0.000 0.818 34 A HN 0.505 nan 8.150 nan 0.000 0.443 35 A N 0.029 122.871 122.820 0.036 0.000 1.835 35 A HA 0.143 4.463 4.320 0.000 0.000 0.215 35 A C 2.577 180.142 177.584 -0.032 0.000 1.199 35 A CA 2.434 54.482 52.037 0.019 0.000 0.615 35 A CB -1.383 17.628 19.000 0.020 0.000 0.838 35 A HN 1.222 nan 8.150 nan 0.000 0.444 36 A N -0.496 122.289 122.820 -0.058 0.000 1.915 36 A HA -0.199 4.121 4.320 0.000 0.000 0.220 36 A C 2.164 179.628 177.584 -0.199 0.000 1.198 36 A CA 2.058 54.033 52.037 -0.104 0.000 0.647 36 A CB -0.704 18.238 19.000 -0.096 0.000 0.825 36 A HN 0.523 nan 8.150 nan 0.000 0.456 37 L N -3.900 117.118 121.223 -0.343 0.000 2.354 37 L HA 0.065 4.405 4.340 0.000 0.000 0.212 37 L C 1.377 177.746 176.870 -0.835 0.000 1.091 37 L CA 0.644 55.041 54.840 -0.737 0.000 0.828 37 L CB 0.058 41.367 42.059 -1.251 0.000 0.973 37 L HN 0.489 nan 8.230 nan 0.000 0.461 38 Y N -1.827 118.460 120.300 -0.022 0.000 2.610 38 Y HA 0.227 4.777 4.550 0.000 0.000 0.254 38 Y C 2.008 177.925 175.900 0.028 0.000 1.110 38 Y CA -0.872 57.232 58.100 0.008 0.000 1.238 38 Y CB -0.151 38.304 38.460 -0.008 0.000 1.322 38 Y HN -0.072 nan 8.280 nan 0.000 0.547 39 R N 1.134 121.695 120.500 0.101 0.000 2.112 39 R HA -0.220 4.120 4.340 0.000 0.000 0.242 39 R C 1.009 177.356 176.300 0.078 0.000 1.137 39 R CA 2.647 58.793 56.100 0.077 0.000 0.944 39 R CB -0.096 30.224 30.300 0.033 0.000 0.857 39 R HN 0.216 nan 8.270 nan 0.000 0.435 40 D N 0.034 120.472 120.400 0.064 0.000 2.078 40 D HA -0.138 4.502 4.640 0.000 0.000 0.193 40 D C 1.852 178.192 176.300 0.066 0.000 0.990 40 D CA 1.728 55.758 54.000 0.051 0.000 0.827 40 D CB -0.601 40.219 40.800 0.033 0.000 0.975 40 D HN 0.423 nan 8.370 nan 0.000 0.451 41 A N 0.843 123.726 122.820 0.106 0.000 1.892 41 A HA -0.194 4.126 4.320 0.000 0.000 0.218 41 A C 2.461 180.110 177.584 0.108 0.000 1.188 41 A CA 1.355 53.449 52.037 0.096 0.000 0.631 41 A CB -0.974 18.131 19.000 0.176 0.000 0.822 41 A HN 0.236 nan 8.150 nan 0.000 0.447 42 L N -0.858 120.462 121.223 0.161 0.000 2.046 42 L HA -0.191 4.149 4.340 0.000 0.000 0.208 42 L C 2.368 179.286 176.870 0.081 0.000 1.077 42 L CA 1.672 56.594 54.840 0.136 0.000 0.747 42 L CB -0.580 41.559 42.059 0.134 0.000 0.896 42 L HN 0.467 nan 8.230 nan 0.000 0.432 43 E N -0.263 119.975 120.200 0.063 0.000 2.511 43 E HA -0.044 4.306 4.350 0.000 0.000 0.196 43 E C 1.021 177.634 176.600 0.022 0.000 1.066 43 E CA 0.223 56.647 56.400 0.040 0.000 0.871 43 E CB 0.099 29.820 29.700 0.035 0.000 0.863 43 E HN 0.451 nan 8.360 nan 0.000 0.520 44 S N 1.184 116.893 115.700 0.015 0.000 2.645 44 S HA 0.188 4.658 4.470 0.000 0.000 0.266 44 S C -1.653 172.930 174.600 -0.028 0.000 1.258 44 S CA -1.215 56.979 58.200 -0.010 0.000 0.990 44 S CB 1.059 64.247 63.200 -0.020 0.000 0.967 44 S HN -0.166 nan 8.310 nan 0.000 0.556 45 P HA 0.283 nan 4.420 nan 0.000 0.255 45 P C -0.491 176.723 177.300 -0.143 0.000 1.248 45 P CA 0.095 63.149 63.100 -0.078 0.000 0.807 45 P CB -0.066 31.593 31.700 -0.068 0.000 1.150 46 E N -0.922 119.197 120.200 -0.134 0.000 2.266 46 E HA 0.171 4.521 4.350 0.000 0.000 0.277 46 E C 0.680 177.190 176.600 -0.150 0.000 1.018 46 E CA -0.424 55.864 56.400 -0.187 0.000 0.840 46 E CB 0.581 30.205 29.700 -0.128 0.000 1.082 46 E HN 0.206 nan 8.360 nan 0.000 0.395 47 H N 1.179 120.220 119.070 -0.048 0.000 2.353 47 H HA -0.233 4.323 4.556 0.000 0.000 0.298 47 H C 0.943 176.209 175.328 -0.104 0.000 1.103 47 H CA 1.289 57.315 56.048 -0.037 0.000 1.293 47 H CB -0.025 29.729 29.762 -0.014 0.000 1.372 47 H HN 0.663 nan 8.280 nan 0.000 0.501 48 C N -1.309 117.955 119.300 -0.060 0.000 5.885 48 C HA -0.282 4.178 4.460 0.000 0.000 0.328 48 C C 0.934 175.859 174.990 -0.107 0.000 2.432 48 C CA 0.999 59.850 59.018 -0.280 0.000 2.196 48 C CB -1.743 25.459 27.740 -0.897 0.000 3.235 48 C HN 0.825 nan 8.230 nan 0.000 0.261 49 S N -1.753 113.998 115.700 0.085 0.000 2.627 49 S HA 0.555 5.025 4.470 0.000 0.000 0.268 49 S C -2.658 172.068 174.600 0.209 0.000 1.130 49 S CA -0.180 58.151 58.200 0.218 0.000 0.819 49 S CB 1.434 64.839 63.200 0.341 0.000 1.100 49 S HN -0.033 nan 8.310 nan 0.000 0.465 50 P HA -0.083 nan 4.420 nan 0.000 0.216 50 P C 1.275 178.680 177.300 0.175 0.000 1.150 50 P CA 1.388 64.570 63.100 0.138 0.000 0.837 50 P CB -0.170 31.584 31.700 0.090 0.000 0.786 51 H N -1.532 117.661 119.070 0.204 0.000 2.352 51 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 51 H C 2.116 177.265 175.328 -0.298 0.000 1.097 51 H CA 1.339 57.272 56.048 -0.192 0.000 1.311 51 H CB -0.870 28.774 29.762 -0.197 0.000 1.377 51 H HN 0.396 nan 8.280 nan 0.000 0.504 52 H N -0.213 118.847 119.070 -0.017 0.000 2.353 52 H HA -0.068 4.488 4.556 0.000 0.000 0.300 52 H C 2.083 177.384 175.328 -0.045 0.000 1.090 52 H CA 1.657 57.673 56.048 -0.054 0.000 1.327 52 H CB -0.067 29.685 29.762 -0.016 0.000 1.383 52 H HN 0.301 nan 8.280 nan 0.000 0.508 53 T N 1.038 115.660 114.554 0.115 0.000 2.708 53 T HA -0.095 4.255 4.350 0.000 0.000 0.266 53 T C 2.406 177.097 174.700 -0.015 0.000 1.037 53 T CA 1.145 63.285 62.100 0.067 0.000 1.146 53 T CB -0.418 68.483 68.868 0.055 0.000 0.865 53 T HN 0.429 nan 8.240 nan 0.000 0.435 54 A N 1.494 124.246 122.820 -0.113 0.000 1.877 54 A HA -0.027 4.293 4.320 0.000 0.000 0.216 54 A C 2.249 179.656 177.584 -0.296 0.000 1.186 54 A CA 1.287 53.169 52.037 -0.259 0.000 0.620 54 A CB -0.917 17.659 19.000 -0.706 0.000 0.822 54 A HN 0.375 nan 8.150 nan 0.000 0.443 55 L N 0.116 121.124 121.223 -0.358 0.000 2.079 55 L HA -0.165 4.175 4.340 0.000 0.000 0.210 55 L C 2.445 179.303 176.870 -0.019 0.000 1.081 55 L CA 1.944 56.695 54.840 -0.148 0.000 0.752 55 L CB -0.725 41.242 42.059 -0.153 0.000 0.896 55 L HN 0.387 nan 8.230 nan 0.000 0.433 56 R N -1.163 119.338 120.500 0.000 0.000 2.081 56 R HA -0.159 4.181 4.340 0.000 0.000 0.235 56 R C 2.152 178.490 176.300 0.064 0.000 1.131 56 R CA 1.433 57.561 56.100 0.047 0.000 0.960 56 R CB -0.411 29.925 30.300 0.060 0.000 0.856 56 R HN 0.455 nan 8.270 nan 0.000 0.436 57 Q N 0.450 120.281 119.800 0.053 0.000 2.084 57 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 57 Q C 2.199 178.279 176.000 0.133 0.000 0.978 57 Q CA 1.831 57.682 55.803 0.079 0.000 0.844 57 Q CB -0.551 28.225 28.738 0.063 0.000 0.898 57 Q HN 0.358 nan 8.270 nan 0.000 0.426 58 A N 1.086 123.991 122.820 0.141 0.000 1.858 58 A HA -0.155 4.165 4.320 0.000 0.000 0.216 58 A C 2.269 180.025 177.584 0.287 0.000 1.190 58 A CA 1.358 53.552 52.037 0.262 0.000 0.617 58 A CB -0.794 18.335 19.000 0.215 0.000 0.827 58 A HN 0.312 nan 8.150 nan 0.000 0.443 59 I N -0.345 120.336 120.570 0.186 0.000 2.208 59 I HA -0.267 3.903 4.170 0.000 0.000 0.245 59 I C 2.285 178.507 176.117 0.175 0.000 1.097 59 I CA 1.206 62.610 61.300 0.173 0.000 1.363 59 I CB -0.289 37.782 38.000 0.119 0.000 1.051 59 I HN 0.287 nan 8.210 nan 0.000 0.413 60 L N -0.553 120.753 121.223 0.137 0.000 2.217 60 L HA -0.213 4.127 4.340 0.000 0.000 0.211 60 L C 2.718 179.647 176.870 0.098 0.000 1.107 60 L CA 0.581 55.483 54.840 0.102 0.000 0.783 60 L CB -0.511 41.594 42.059 0.077 0.000 0.919 60 L HN 0.472 nan 8.230 nan 0.000 0.442 61 C N -0.255 119.135 119.300 0.149 0.000 2.453 61 C HA -0.211 4.249 4.460 0.000 0.000 0.277 61 C C 2.722 177.712 174.990 0.001 0.000 1.262 61 C CA 0.264 59.363 59.018 0.135 0.000 1.718 61 C CB -0.894 27.036 27.740 0.317 0.000 2.031 61 C HN 0.770 nan 8.230 nan 0.000 0.480 62 W N 1.381 122.538 121.300 -0.240 0.000 2.335 62 W HA -0.025 4.635 4.660 -0.000 0.000 0.311 62 W C 2.168 178.567 176.519 -0.199 0.000 1.213 62 W CA 1.683 58.776 57.345 -0.420 0.000 1.274 62 W CB -0.899 28.359 29.460 -0.337 0.000 1.148 62 W HN 0.488 nan 8.180 nan 0.000 0.498 63 G N 0.555 109.366 108.800 0.020 0.000 2.442 63 G HA2 -0.325 3.635 3.960 0.000 0.000 0.219 63 G HA3 -0.325 3.635 3.960 0.000 0.000 0.219 63 G C 1.162 175.990 174.900 -0.119 0.000 1.141 63 G CA 1.388 46.462 45.100 -0.042 0.000 0.763 63 G HN 0.205 nan 8.290 nan 0.000 0.554 64 D N 0.446 120.787 120.400 -0.099 0.000 2.117 64 D HA -0.054 4.586 4.640 0.000 0.000 0.197 64 D C 2.674 178.875 176.300 -0.164 0.000 0.987 64 D CA 0.521 54.462 54.000 -0.099 0.000 0.829 64 D CB -0.194 40.573 40.800 -0.056 0.000 0.961 64 D HN 0.318 nan 8.370 nan 0.000 0.460 65 L N 0.102 121.161 121.223 -0.273 0.000 2.027 65 L HA -0.139 4.201 4.340 0.000 0.000 0.206 65 L C 2.520 179.167 176.870 -0.371 0.000 1.074 65 L CA 0.698 55.333 54.840 -0.341 0.000 0.745 65 L CB -0.321 41.415 42.059 -0.537 0.000 0.898 65 L HN 0.003 nan 8.230 nan 0.000 0.433 66 M N -0.648 118.648 119.600 -0.507 0.000 2.117 66 M HA -0.161 4.319 4.480 0.000 0.000 0.262 66 M C 2.381 178.587 176.300 -0.156 0.000 1.065 66 M CA 1.868 56.947 55.300 -0.367 0.000 1.114 66 M CB -1.566 30.810 32.600 -0.373 0.000 1.361 66 M HN 0.229 nan 8.290 nan 0.000 0.408 67 T N 1.379 115.863 114.554 -0.117 0.000 2.708 67 T HA -0.121 4.229 4.350 0.000 0.000 0.266 67 T C 1.860 176.566 174.700 0.009 0.000 1.037 67 T CA 1.182 63.263 62.100 -0.032 0.000 1.146 67 T CB -0.403 68.443 68.868 -0.037 0.000 0.865 67 T HN 0.240 nan 8.240 nan 0.000 0.435 68 L N 1.528 122.726 121.223 -0.042 0.000 2.017 68 L HA 0.050 4.390 4.340 0.000 0.000 0.208 68 L C 2.579 179.491 176.870 0.070 0.000 1.073 68 L CA 1.996 56.831 54.840 -0.007 0.000 0.745 68 L CB -1.081 40.946 42.059 -0.053 0.000 0.894 68 L HN 0.222 nan 8.230 nan 0.000 0.432 69 A N -1.887 120.936 122.820 0.005 0.000 1.930 69 A HA -0.158 4.162 4.320 0.000 0.000 0.217 69 A C 2.257 179.867 177.584 0.044 0.000 1.175 69 A CA 2.103 54.151 52.037 0.018 0.000 0.627 69 A CB -1.102 17.872 19.000 -0.043 0.000 0.815 69 A HN 0.508 nan 8.150 nan 0.000 0.443 70 T N -1.866 112.711 114.554 0.039 0.000 2.777 70 T HA -0.166 4.184 4.350 0.000 0.000 0.266 70 T C 1.486 176.239 174.700 0.090 0.000 1.040 70 T CA 1.370 63.498 62.100 0.045 0.000 1.141 70 T CB -0.305 68.585 68.868 0.036 0.000 0.868 70 T HN 0.729 nan 8.240 nan 0.000 0.444 71 W N 1.527 122.803 121.300 -0.041 0.000 2.358 71 W HA -0.146 4.514 4.660 -0.000 0.000 0.303 71 W C 2.010 178.512 176.519 -0.030 0.000 1.208 71 W CA 0.632 57.958 57.345 -0.032 0.000 1.274 71 W CB -0.422 29.019 29.460 -0.033 0.000 1.138 71 W HN -0.061 nan 8.180 nan 0.000 0.515 72 V N 1.032 121.118 119.914 0.287 0.000 2.295 72 V HA -0.242 3.878 4.120 0.000 0.000 0.246 72 V C 2.512 178.564 176.094 -0.070 0.000 1.049 72 V CA 2.125 64.499 62.300 0.123 0.000 1.024 72 V CB -1.704 30.213 31.823 0.156 0.000 0.648 72 V HN 0.404 nan 8.190 nan 0.000 0.447 73 G N -0.308 108.472 108.800 -0.034 0.000 2.514 73 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 73 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 73 G C 1.709 176.542 174.900 -0.112 0.000 1.198 73 G CA 1.790 46.856 45.100 -0.057 0.000 0.780 73 G HN 0.462 nan 8.290 nan 0.000 0.565 74 T N 1.038 115.504 114.554 -0.147 0.000 2.708 74 T HA -0.126 4.224 4.350 0.000 0.000 0.266 74 T C 2.217 176.762 174.700 -0.258 0.000 1.037 74 T CA 1.675 63.668 62.100 -0.178 0.000 1.146 74 T CB -0.358 68.398 68.868 -0.186 0.000 0.865 74 T HN 0.478 nan 8.240 nan 0.000 0.435 75 N N 0.193 118.629 118.700 -0.441 0.000 2.424 75 N HA 0.163 4.903 4.740 0.000 0.000 0.178 75 N C 0.653 175.944 175.510 -0.365 0.000 1.060 75 N CA 0.337 53.073 53.050 -0.522 0.000 0.901 75 N CB 0.192 38.067 38.487 -1.021 0.000 0.979 75 N HN 0.179 nan 8.380 nan 0.000 0.451 76 L N -0.080 120.979 121.223 -0.273 0.000 3.135 76 L HA 0.299 4.639 4.340 0.000 0.000 0.279 76 L C -0.255 176.555 176.870 -0.099 0.000 1.200 76 L CA 0.218 54.964 54.840 -0.157 0.000 1.016 76 L CB 0.449 42.443 42.059 -0.108 0.000 1.391 76 L HN -0.043 nan 8.230 nan 0.000 0.588 77 E N 0.484 120.624 120.200 -0.100 0.000 2.320 77 E HA 0.283 4.633 4.350 0.000 0.000 0.264 77 E C -0.911 175.650 176.600 -0.065 0.000 0.923 77 E CA -0.656 55.704 56.400 -0.067 0.000 0.796 77 E CB 1.515 31.183 29.700 -0.053 0.000 1.262 77 E HN 0.073 nan 8.360 nan 0.000 0.428 78 D N 0.811 121.182 120.400 -0.047 0.000 2.382 78 D HA 0.022 4.662 4.640 0.000 0.000 0.240 78 D C -1.801 174.475 176.300 -0.041 0.000 1.146 78 D CA -1.271 52.704 54.000 -0.042 0.000 0.897 78 D CB 0.452 41.234 40.800 -0.030 0.000 1.197 78 D HN -0.043 nan 8.370 nan 0.000 0.432 79 P HA -0.219 nan 4.420 nan 0.000 0.218 79 P C 1.331 178.617 177.300 -0.024 0.000 1.154 79 P CA 2.472 65.552 63.100 -0.035 0.000 0.872 79 P CB -0.054 31.628 31.700 -0.030 0.000 0.790 80 A N -1.105 121.704 122.820 -0.019 0.000 2.019 80 A HA -0.098 4.222 4.320 0.000 0.000 0.219 80 A C 1.896 179.475 177.584 -0.009 0.000 1.164 80 A CA 1.704 53.734 52.037 -0.011 0.000 0.644 80 A CB -1.031 17.964 19.000 -0.009 0.000 0.805 80 A HN 0.189 nan 8.150 nan 0.000 0.449 81 S N -0.996 114.695 115.700 -0.014 0.000 2.561 81 S HA 0.127 4.597 4.470 0.000 0.000 0.245 81 S C 1.432 176.023 174.600 -0.016 0.000 1.001 81 S CA 0.036 58.230 58.200 -0.010 0.000 1.002 81 S CB 0.030 63.223 63.200 -0.012 0.000 0.805 81 S HN 0.745 nan 8.310 nan 0.000 0.458 82 R N 1.882 122.370 120.500 -0.020 0.000 2.105 82 R HA -0.107 4.233 4.340 0.000 0.000 0.239 82 R C 0.276 176.568 176.300 -0.013 0.000 1.135 82 R CA 1.823 57.906 56.100 -0.028 0.000 0.967 82 R CB -0.255 30.028 30.300 -0.029 0.000 0.861 82 R HN 0.071 nan 8.270 nan 0.000 0.442 83 D N 0.369 120.770 120.400 0.001 0.000 2.328 83 D HA -0.004 4.636 4.640 0.000 0.000 0.226 83 D C 1.346 177.662 176.300 0.026 0.000 1.066 83 D CA -0.011 53.998 54.000 0.014 0.000 0.861 83 D CB 0.292 41.104 40.800 0.021 0.000 0.912 83 D HN 0.158 nan 8.370 nan 0.000 0.521 84 L N 0.173 121.408 121.223 0.021 0.000 2.013 84 L HA -0.201 4.139 4.340 0.000 0.000 0.212 84 L C 1.897 178.807 176.870 0.066 0.000 1.073 84 L CA 1.705 56.566 54.840 0.036 0.000 0.753 84 L CB -0.386 41.682 42.059 0.016 0.000 0.890 84 L HN -0.032 nan 8.230 nan 0.000 0.432 85 V N -1.699 118.246 119.914 0.053 0.000 2.548 85 V HA -0.180 3.940 4.120 0.000 0.000 0.249 85 V C 2.446 178.606 176.094 0.111 0.000 1.055 85 V CA 1.223 63.575 62.300 0.088 0.000 1.065 85 V CB -0.445 31.405 31.823 0.046 0.000 0.681 85 V HN 0.333 nan 8.190 nan 0.000 0.462 86 V N 0.287 120.229 119.914 0.048 0.000 2.343 86 V HA -0.242 3.878 4.120 0.000 0.000 0.247 86 V C 2.583 178.703 176.094 0.042 0.000 1.051 86 V CA 2.411 64.716 62.300 0.008 0.000 1.036 86 V CB -0.732 31.094 31.823 0.005 0.000 0.654 86 V HN 0.573 nan 8.190 nan 0.000 0.451 87 S N -1.002 114.742 115.700 0.073 0.000 2.368 87 S HA -0.224 4.246 4.470 0.000 0.000 0.225 87 S C 1.864 176.519 174.600 0.093 0.000 1.030 87 S CA 1.837 60.086 58.200 0.081 0.000 0.999 87 S CB -0.491 62.755 63.200 0.078 0.000 0.844 87 S HN 0.737 nan 8.310 nan 0.000 0.459 88 Y N 2.697 123.007 120.300 0.017 0.000 2.181 88 Y HA -0.173 4.377 4.550 -0.000 0.000 0.288 88 Y C 2.060 177.977 175.900 0.028 0.000 1.146 88 Y CA 1.118 59.231 58.100 0.022 0.000 1.164 88 Y CB -0.629 37.837 38.460 0.010 0.000 0.982 88 Y HN 0.021 nan 8.280 nan 0.000 0.515 89 V N 1.467 121.306 119.914 -0.125 0.000 2.261 89 V HA -0.345 3.775 4.120 0.000 0.000 0.246 89 V C 2.263 178.302 176.094 -0.093 0.000 1.047 89 V CA 2.244 64.410 62.300 -0.223 0.000 1.015 89 V CB -0.855 30.837 31.823 -0.219 0.000 0.642 89 V HN 0.494 nan 8.190 nan 0.000 0.446 90 N N 0.121 118.850 118.700 0.047 0.000 2.094 90 N HA -0.169 4.571 4.740 0.000 0.000 0.191 90 N C 1.874 177.448 175.510 0.107 0.000 1.023 90 N CA 2.195 55.371 53.050 0.211 0.000 0.857 90 N CB -0.386 38.215 38.487 0.191 0.000 1.013 90 N HN 0.505 nan 8.380 nan 0.000 0.426 91 T N 0.732 115.289 114.554 0.006 0.000 2.812 91 T HA -0.048 4.302 4.350 0.000 0.000 0.264 91 T C 1.712 176.372 174.700 -0.067 0.000 1.042 91 T CA 0.630 62.720 62.100 -0.018 0.000 1.140 91 T CB -0.114 68.741 68.868 -0.022 0.000 0.870 91 T HN 0.375 nan 8.240 nan 0.000 0.445 92 N N 0.852 119.426 118.700 -0.210 0.000 2.171 92 N HA -0.080 4.660 4.740 0.000 0.000 0.184 92 N C 1.505 176.989 175.510 -0.044 0.000 1.021 92 N CA 1.614 54.536 53.050 -0.214 0.000 0.854 92 N CB 0.267 38.425 38.487 -0.548 0.000 0.994 92 N HN 0.330 nan 8.380 nan 0.000 0.426 93 V N -3.772 116.174 119.914 0.053 0.000 3.330 93 V HA 0.482 4.602 4.120 0.000 0.000 0.309 93 V C 1.795 178.134 176.094 0.408 0.000 1.481 93 V CA 0.198 62.643 62.300 0.241 0.000 1.068 93 V CB 0.114 32.158 31.823 0.369 0.000 0.935 93 V HN 0.107 nan 8.190 nan 0.000 0.453 94 G N 1.590 110.579 108.800 0.315 0.000 2.446 94 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 94 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 94 G C 1.291 176.253 174.900 0.103 0.000 1.168 94 G CA 1.630 46.885 45.100 0.258 0.000 0.771 94 G HN 0.489 nan 8.290 nan 0.000 0.551 95 L N 1.256 122.517 121.223 0.062 0.000 2.017 95 L HA 0.009 4.349 4.340 0.000 0.000 0.208 95 L C 2.727 179.539 176.870 -0.097 0.000 1.073 95 L CA 2.770 57.591 54.840 -0.032 0.000 0.745 95 L CB -0.705 41.334 42.059 -0.034 0.000 0.894 95 L HN 0.381 nan 8.230 nan 0.000 0.432 96 K N -1.333 119.045 120.400 -0.036 0.000 2.097 96 K HA -0.220 4.100 4.320 0.000 0.000 0.206 96 K C 2.035 178.510 176.600 -0.208 0.000 1.049 96 K CA 1.946 58.159 56.287 -0.123 0.000 0.933 96 K CB -0.505 31.931 32.500 -0.108 0.000 0.717 96 K HN 0.309 nan 8.250 nan 0.000 0.442 97 F N 1.313 121.243 119.950 -0.033 0.000 2.186 97 F HA 0.020 4.547 4.527 0.000 0.000 0.299 97 F C 2.530 178.246 175.800 -0.141 0.000 1.090 97 F CA 1.093 59.048 58.000 -0.074 0.000 1.307 97 F CB -0.125 38.803 39.000 -0.121 0.000 1.019 97 F HN -0.050 nan 8.300 nan 0.000 0.489 98 R N 0.083 120.561 120.500 -0.036 0.000 2.105 98 R HA -0.197 4.143 4.340 0.000 0.000 0.239 98 R C 2.115 178.391 176.300 -0.039 0.000 1.135 98 R CA 1.630 57.703 56.100 -0.044 0.000 0.967 98 R CB -0.443 29.824 30.300 -0.055 0.000 0.861 98 R HN 0.434 nan 8.270 nan 0.000 0.442 99 Q N 0.126 119.747 119.800 -0.299 0.000 2.046 99 Q HA -0.149 4.191 4.340 0.000 0.000 0.200 99 Q C 2.128 178.263 176.000 0.225 0.000 0.975 99 Q CA 1.028 56.597 55.803 -0.390 0.000 0.836 99 Q CB -0.155 28.232 28.738 -0.586 0.000 0.896 99 Q HN 0.148 nan 8.270 nan 0.000 0.428 100 L N 0.817 122.136 121.223 0.161 0.000 1.989 100 L HA -0.193 4.147 4.340 0.000 0.000 0.211 100 L C 1.987 179.029 176.870 0.286 0.000 1.071 100 L CA 1.705 56.661 54.840 0.193 0.000 0.749 100 L CB -0.550 41.475 42.059 -0.057 0.000 0.890 100 L HN 0.205 nan 8.230 nan 0.000 0.431 101 L N -2.146 119.216 121.223 0.232 0.000 2.017 101 L HA -0.252 4.088 4.340 0.000 0.000 0.208 101 L C 2.424 179.449 176.870 0.258 0.000 1.073 101 L CA 1.860 56.829 54.840 0.215 0.000 0.745 101 L CB -0.859 41.282 42.059 0.137 0.000 0.894 101 L HN 0.535 nan 8.230 nan 0.000 0.432 102 W N 0.428 121.829 121.300 0.169 0.000 2.358 102 W HA -0.290 4.370 4.660 0.000 0.000 0.303 102 W C 2.449 179.101 176.519 0.221 0.000 1.208 102 W CA 1.272 58.749 57.345 0.221 0.000 1.274 102 W CB -0.326 29.372 29.460 0.397 0.000 1.138 102 W HN 0.086 nan 8.180 nan 0.000 0.515 103 F N 0.726 120.861 119.950 0.307 0.000 2.069 103 F HA -0.288 4.240 4.527 0.000 0.000 0.298 103 F C 2.715 178.301 175.800 -0.357 0.000 1.113 103 F CA 2.654 60.638 58.000 -0.026 0.000 1.214 103 F CB -1.025 38.089 39.000 0.190 0.000 0.978 103 F HN -0.081 nan 8.300 nan 0.000 0.474 104 H N 0.052 119.017 119.070 -0.175 0.000 2.363 104 H HA -0.027 4.529 4.556 0.000 0.000 0.301 104 H C 2.549 177.566 175.328 -0.519 0.000 1.074 104 H CA 1.936 57.724 56.048 -0.433 0.000 1.354 104 H CB -0.614 29.021 29.762 -0.213 0.000 1.397 104 H HN 0.330 nan 8.280 nan 0.000 0.516 105 I N 0.454 120.879 120.570 -0.241 0.000 2.335 105 I HA -0.241 3.929 4.170 0.000 0.000 0.251 105 I C 2.312 178.205 176.117 -0.373 0.000 1.129 105 I CA 0.973 62.123 61.300 -0.251 0.000 1.402 105 I CB -0.127 37.819 38.000 -0.089 0.000 1.069 105 I HN 0.072 nan 8.210 nan 0.000 0.424 106 S N -0.331 115.032 115.700 -0.562 0.000 2.395 106 S HA -0.128 4.342 4.470 0.000 0.000 0.225 106 S C 2.105 176.430 174.600 -0.459 0.000 1.027 106 S CA 1.030 58.901 58.200 -0.549 0.000 0.965 106 S CB -0.278 62.294 63.200 -1.047 0.000 0.812 106 S HN 0.490 nan 8.310 nan 0.000 0.482 107 C N 1.517 120.385 119.300 -0.720 0.000 2.435 107 C HA 0.110 4.570 4.460 0.000 0.000 0.279 107 C C 2.454 177.080 174.990 -0.605 0.000 1.321 107 C CA 0.257 58.820 59.018 -0.758 0.000 1.752 107 C CB -1.451 25.464 27.740 -1.375 0.000 1.959 107 C HN 0.522 nan 8.230 nan 0.000 0.500 108 L N 0.336 121.177 121.223 -0.637 0.000 2.056 108 L HA -0.139 4.201 4.340 0.000 0.000 0.207 108 L C 2.677 179.334 176.870 -0.355 0.000 1.078 108 L CA 1.748 56.248 54.840 -0.567 0.000 0.749 108 L CB -1.077 40.409 42.059 -0.956 0.000 0.901 108 L HN 0.376 nan 8.230 nan 0.000 0.433 109 T N -0.825 113.525 114.554 -0.340 0.000 2.812 109 T HA -0.078 4.272 4.350 0.000 0.000 0.264 109 T C 1.318 175.676 174.700 -0.570 0.000 1.042 109 T CA 1.275 63.117 62.100 -0.430 0.000 1.140 109 T CB -0.115 68.323 68.868 -0.716 0.000 0.870 109 T HN 0.125 nan 8.240 nan 0.000 0.445 110 F N 0.712 120.550 119.950 -0.187 0.000 2.704 110 F HA 0.476 5.003 4.527 0.000 0.000 0.304 110 F C 1.436 177.157 175.800 -0.132 0.000 1.094 110 F CA -0.164 57.748 58.000 -0.147 0.000 1.275 110 F CB 0.154 39.051 39.000 -0.172 0.000 1.073 110 F HN 0.265 nan 8.300 nan 0.000 0.586 111 G N 1.129 109.900 108.800 -0.048 0.000 2.862 111 G HA2 -0.235 3.725 3.960 0.000 0.000 0.686 111 G HA3 -0.235 3.725 3.960 0.000 0.000 0.686 111 G C 0.560 175.419 174.900 -0.069 0.000 1.134 111 G CA -0.130 44.936 45.100 -0.056 0.000 0.791 111 G HN 0.297 nan 8.290 nan 0.000 0.592 112 R N 1.017 121.467 120.500 -0.083 0.000 2.094 112 R HA -0.139 4.201 4.340 0.000 0.000 0.239 112 R C 2.254 178.587 176.300 0.055 0.000 1.137 112 R CA 2.430 58.504 56.100 -0.045 0.000 0.943 112 R CB -0.307 30.098 30.300 0.175 0.000 0.850 112 R HN 0.784 nan 8.270 nan 0.000 0.433 113 E N -0.765 119.484 120.200 0.082 0.000 2.153 113 E HA -0.127 4.223 4.350 0.000 0.000 0.194 113 E C 1.823 178.473 176.600 0.084 0.000 0.988 113 E CA 1.737 58.194 56.400 0.095 0.000 0.811 113 E CB 0.037 29.787 29.700 0.083 0.000 0.746 113 E HN 0.421 nan 8.360 nan 0.000 0.466 114 T N 0.186 114.778 114.554 0.064 0.000 2.867 114 T HA -0.092 4.258 4.350 0.000 0.000 0.268 114 T C 1.977 176.718 174.700 0.068 0.000 1.057 114 T CA 0.716 62.851 62.100 0.058 0.000 1.136 114 T CB -0.005 68.896 68.868 0.055 0.000 0.874 114 T HN -0.009 nan 8.240 nan 0.000 0.466 115 V N 1.520 121.467 119.914 0.054 0.000 2.323 115 V HA -0.061 4.059 4.120 0.000 0.000 0.244 115 V C 2.476 178.723 176.094 0.256 0.000 1.041 115 V CA 1.255 63.614 62.300 0.098 0.000 1.025 115 V CB -0.619 31.161 31.823 -0.072 0.000 0.656 115 V HN 0.442 nan 8.190 nan 0.000 0.451 116 L N -0.100 121.256 121.223 0.220 0.000 2.013 116 L HA -0.251 4.089 4.340 0.000 0.000 0.212 116 L C 2.571 179.543 176.870 0.170 0.000 1.073 116 L CA 1.999 56.975 54.840 0.228 0.000 0.753 116 L CB -0.743 41.435 42.059 0.198 0.000 0.890 116 L HN 0.436 nan 8.230 nan 0.000 0.432 117 E N -1.118 119.168 120.200 0.144 0.000 2.208 117 E HA -0.231 4.119 4.350 0.000 0.000 0.193 117 E C 1.955 178.630 176.600 0.126 0.000 0.988 117 E CA 0.918 57.381 56.400 0.105 0.000 0.828 117 E CB -0.116 29.635 29.700 0.084 0.000 0.763 117 E HN 0.475 nan 8.360 nan 0.000 0.478 118 Y N 1.572 121.902 120.300 0.050 0.000 2.200 118 Y HA -0.145 4.405 4.550 0.000 0.000 0.290 118 Y C 1.889 177.851 175.900 0.104 0.000 1.137 118 Y CA 1.194 59.329 58.100 0.058 0.000 1.163 118 Y CB -0.147 38.351 38.460 0.065 0.000 0.988 118 Y HN -0.084 nan 8.280 nan 0.000 0.518 119 L N -1.125 120.167 121.223 0.115 0.000 2.017 119 L HA -0.235 4.105 4.340 0.000 0.000 0.208 119 L C 2.397 179.216 176.870 -0.085 0.000 1.073 119 L CA 1.325 56.156 54.840 -0.016 0.000 0.745 119 L CB -0.896 41.241 42.059 0.130 0.000 0.894 119 L HN 0.092 nan 8.230 nan 0.000 0.432 120 V N -0.897 118.998 119.914 -0.031 0.000 2.392 120 V HA -0.282 3.838 4.120 0.000 0.000 0.249 120 V C 2.498 178.551 176.094 -0.068 0.000 1.059 120 V CA 2.085 64.351 62.300 -0.058 0.000 1.051 120 V CB -0.252 31.560 31.823 -0.019 0.000 0.658 120 V HN 0.380 nan 8.190 nan 0.000 0.455 121 S N -1.113 114.545 115.700 -0.069 0.000 2.446 121 S HA -0.013 4.457 4.470 0.000 0.000 0.225 121 S C 1.679 176.231 174.600 -0.079 0.000 1.016 121 S CA 0.734 58.893 58.200 -0.068 0.000 0.943 121 S CB -0.269 62.888 63.200 -0.072 0.000 0.786 121 S HN 0.547 nan 8.310 nan 0.000 0.508 122 F N 2.737 122.483 119.950 -0.341 0.000 2.113 122 F HA 0.030 4.557 4.527 -0.000 0.000 0.297 122 F C 2.343 178.109 175.800 -0.057 0.000 1.103 122 F CA 1.160 58.968 58.000 -0.320 0.000 1.248 122 F CB -0.991 37.654 39.000 -0.592 0.000 0.999 122 F HN 0.239 nan 8.300 nan 0.000 0.475 123 G N -0.373 108.489 108.800 0.104 0.000 2.421 123 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 123 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 123 G C 1.844 176.707 174.900 -0.063 0.000 1.171 123 G CA 1.188 46.197 45.100 -0.152 0.000 0.775 123 G HN 0.303 nan 8.290 nan 0.000 0.543 124 V N -0.272 119.620 119.914 -0.037 0.000 2.287 124 V HA -0.190 3.930 4.120 0.000 0.000 0.248 124 V C 2.266 178.399 176.094 0.065 0.000 1.053 124 V CA 2.011 64.310 62.300 -0.001 0.000 1.027 124 V CB -0.661 31.158 31.823 -0.007 0.000 0.646 124 V HN 0.606 nan 8.190 nan 0.000 0.447 125 W N 0.490 121.725 121.300 -0.108 0.000 2.277 125 W HA -0.284 4.377 4.660 0.000 0.000 0.330 125 W C 2.325 178.804 176.519 -0.066 0.000 1.263 125 W CA 2.318 59.585 57.345 -0.130 0.000 1.211 125 W CB -0.638 28.660 29.460 -0.269 0.000 1.167 125 W HN 0.153 nan 8.180 nan 0.000 0.459 126 I N 0.416 121.112 120.570 0.211 0.000 2.423 126 I HA -0.275 3.895 4.170 0.000 0.000 0.254 126 I C 1.973 178.079 176.117 -0.018 0.000 1.151 126 I CA 1.368 62.706 61.300 0.064 0.000 1.421 126 I CB -0.407 37.889 38.000 0.494 0.000 1.079 126 I HN 0.052 nan 8.210 nan 0.000 0.431 127 R N 0.179 120.697 120.500 0.030 0.000 2.356 127 R HA 0.052 4.392 4.340 0.000 0.000 0.234 127 R C 0.130 176.390 176.300 -0.066 0.000 0.929 127 R CA 0.148 56.255 56.100 0.013 0.000 1.084 127 R CB -0.080 30.239 30.300 0.031 0.000 1.105 127 R HN 0.313 nan 8.270 nan 0.000 0.515 128 T N -1.534 112.930 114.554 -0.150 0.000 2.829 128 T HA 0.444 4.794 4.350 0.000 0.000 0.280 128 T C -2.728 171.841 174.700 -0.219 0.000 0.999 128 T CA -2.671 59.330 62.100 -0.166 0.000 0.983 128 T CB 2.462 71.226 68.868 -0.174 0.000 0.968 128 T HN -0.248 nan 8.240 nan 0.000 0.446 129 P HA 0.269 nan 4.420 nan 0.000 0.271 129 P C -2.158 175.034 177.300 -0.180 0.000 1.220 129 P CA -1.450 61.561 63.100 -0.147 0.000 0.768 129 P CB -0.047 31.595 31.700 -0.097 0.000 0.848 130 P HA -0.097 nan 4.420 nan 0.000 0.316 130 P C 0.276 177.496 177.300 -0.134 0.000 1.508 130 P CA 1.057 64.028 63.100 -0.215 0.000 0.741 130 P CB -0.613 30.983 31.700 -0.174 0.000 1.593 131 A N -0.872 121.878 122.820 -0.116 0.000 2.340 131 A HA 0.576 4.896 4.320 0.000 0.000 0.213 131 A C 1.627 179.174 177.584 -0.062 0.000 1.299 131 A CA 0.673 52.666 52.037 -0.073 0.000 0.994 131 A CB 0.196 19.160 19.000 -0.060 0.000 1.132 131 A HN 0.196 nan 8.150 nan 0.000 0.519 132 A N 0.185 122.956 122.820 -0.080 0.000 2.585 132 A HA 0.331 4.651 4.320 0.000 0.000 0.266 132 A C 0.806 178.355 177.584 -0.058 0.000 1.178 132 A CA -0.069 51.934 52.037 -0.055 0.000 0.966 132 A CB -0.054 18.915 19.000 -0.052 0.000 1.170 132 A HN 0.375 nan 8.150 nan 0.000 0.558 133 R N 0.919 121.355 120.500 -0.106 0.000 2.230 133 R HA 0.456 4.796 4.340 0.000 0.000 0.337 133 R C -3.066 173.249 176.300 0.025 0.000 1.063 133 R CA -1.367 54.669 56.100 -0.107 0.000 0.935 133 R CB 0.284 30.290 30.300 -0.490 0.000 1.121 133 R HN -0.114 nan 8.270 nan 0.000 0.486 134 P HA 0.075 nan 4.420 nan 0.000 0.271 134 P C -1.831 175.582 177.300 0.189 0.000 1.233 134 P CA -1.305 61.853 63.100 0.096 0.000 0.764 134 P CB 1.059 32.802 31.700 0.071 0.000 0.825 135 P HA -0.287 nan 4.420 nan 0.000 0.220 135 P C 0.029 177.429 177.300 0.168 0.000 1.149 135 P CA 1.283 64.512 63.100 0.215 0.000 0.829 135 P CB -0.329 31.437 31.700 0.111 0.000 0.772 136 N N 0.920 119.675 118.700 0.093 0.000 2.775 136 N HA 0.083 4.823 4.740 0.000 0.000 0.321 136 N C 0.508 175.937 175.510 -0.134 0.000 1.172 136 N CA 0.503 53.549 53.050 -0.006 0.000 1.171 136 N CB -0.939 37.551 38.487 0.004 0.000 1.415 136 N HN 0.260 nan 8.380 nan 0.000 0.533 137 A N 1.550 124.151 122.820 -0.365 0.000 2.565 137 A HA 0.171 4.491 4.320 0.000 0.000 0.237 137 A C -1.690 175.483 177.584 -0.684 0.000 1.053 137 A CA -0.692 50.623 52.037 -1.203 0.000 0.755 137 A CB -0.149 17.909 19.000 -1.570 0.000 0.980 137 A HN 0.213 nan 8.150 nan 0.000 0.506 138 P HA 0.302 nan 4.420 nan 0.000 0.269 138 P C -0.387 176.852 177.300 -0.102 0.000 1.209 138 P CA 0.184 63.107 63.100 -0.293 0.000 0.776 138 P CB 0.543 32.092 31.700 -0.251 0.000 0.876 139 I N 1.875 122.495 120.570 0.084 0.000 2.785 139 I HA 0.330 4.500 4.170 0.000 0.000 0.302 139 I C -1.157 174.917 176.117 -0.073 0.000 1.069 139 I CA -1.314 60.067 61.300 0.135 0.000 1.045 139 I CB 1.878 39.880 38.000 0.004 0.000 1.236 139 I HN 0.035 nan 8.210 nan 0.000 0.429 140 L N 5.930 126.891 121.223 -0.437 0.000 2.288 140 L HA 0.506 4.846 4.340 0.000 0.000 0.283 140 L C -0.599 175.928 176.870 -0.573 0.000 1.072 140 L CA 0.557 54.913 54.840 -0.806 0.000 0.862 140 L CB 0.145 41.501 42.059 -1.171 0.000 1.245 140 L HN 0.517 nan 8.230 nan 0.000 0.432 141 S N 2.539 117.994 115.700 -0.408 0.000 2.542 141 S HA 0.791 5.261 4.470 0.000 0.000 0.276 141 S C -0.809 173.798 174.600 0.012 0.000 1.148 141 S CA 0.253 58.396 58.200 -0.095 0.000 0.886 141 S CB 0.868 64.049 63.200 -0.031 0.000 1.109 141 S HN 0.791 nan 8.310 nan 0.000 0.458 142 T N 0.000 114.658 114.554 0.174 0.000 3.816 142 T HA 0.000 4.350 4.350 0.000 0.000 0.228 142 T CA 0.000 62.183 62.100 0.138 0.000 1.349 142 T CB 0.000 68.903 68.868 0.058 0.000 0.612 142 T HN 0.000 nan 8.240 nan 0.000 0.658