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 2olp_1_B DATA FIRST_RESID 1 DATA SEQUENCE TTLTNPQKAA IRSSWSKFMD NGVSNGQGFY MDLFKAHPET LTPFKSLFGG DATA SEQUENCE LTLAQLQDNP KMKAQSLVFC NGMSSFVDHL DDNDMLVVLI QKMAKLHNNR DATA SEQUENCE GIRASDLRTA YDILIHYMED HNHMVGGAKD AWEVFVGFIC KTLGDYMKEL DATA SEQUENCE S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.585 174.700 -0.191 0.000 1.109 1 T CA 0.000 61.830 62.100 -0.450 0.000 1.349 1 T CB 0.000 68.748 68.868 -0.200 0.000 0.612 2 T N 0.367 114.838 114.554 -0.138 0.000 7.679 2 T HA -0.194 4.156 4.350 0.000 0.000 0.300 2 T C 0.325 174.965 174.700 -0.100 0.000 2.098 2 T CA 1.287 63.336 62.100 -0.085 0.000 3.313 2 T CB -2.218 66.629 68.868 -0.036 0.000 1.898 2 T HN 0.660 nan 8.240 nan 0.000 1.144 3 L N 3.377 124.509 121.223 -0.152 0.000 2.597 3 L HA 0.298 4.638 4.340 0.000 0.000 0.271 3 L C 1.762 178.542 176.870 -0.149 0.000 1.157 3 L CA 0.434 55.173 54.840 -0.168 0.000 0.928 3 L CB 0.221 42.126 42.059 -0.258 0.000 1.216 3 L HN 0.646 nan 8.230 nan 0.000 0.481 4 T N -0.258 114.228 114.554 -0.114 0.000 2.640 4 T HA -0.019 4.331 4.350 0.000 0.000 0.316 4 T C 1.113 175.743 174.700 -0.115 0.000 1.036 4 T CA -0.470 61.572 62.100 -0.098 0.000 1.009 4 T CB 0.745 69.570 68.868 -0.071 0.000 1.017 4 T HN 0.477 nan 8.240 nan 0.000 0.530 5 N N 0.871 119.514 118.700 -0.095 0.000 2.333 5 N HA 0.110 4.850 4.740 0.000 0.000 0.178 5 N C -0.948 174.505 175.510 -0.094 0.000 1.018 5 N CA 0.269 53.260 53.050 -0.098 0.000 0.882 5 N CB -1.320 37.121 38.487 -0.077 0.000 0.984 5 N HN 0.544 nan 8.380 nan 0.000 0.434 6 P HA 0.038 nan 4.420 nan 0.000 0.221 6 P C 1.276 178.527 177.300 -0.082 0.000 1.155 6 P CA 0.866 63.926 63.100 -0.067 0.000 0.812 6 P CB 0.209 31.881 31.700 -0.046 0.000 0.801 7 Q N -0.008 119.731 119.800 -0.100 0.000 2.124 7 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 7 Q C 1.962 177.833 176.000 -0.215 0.000 0.977 7 Q CA 1.363 57.086 55.803 -0.133 0.000 0.850 7 Q CB -0.321 28.340 28.738 -0.129 0.000 0.901 7 Q HN 0.327 nan 8.270 nan 0.000 0.429 8 K N 0.235 120.494 120.400 -0.235 0.000 2.097 8 K HA -0.100 4.220 4.320 0.000 0.000 0.206 8 K C 2.080 178.537 176.600 -0.238 0.000 1.049 8 K CA 1.118 57.221 56.287 -0.306 0.000 0.933 8 K CB -0.125 32.211 32.500 -0.273 0.000 0.717 8 K HN 0.125 nan 8.250 nan 0.000 0.442 9 A N 1.528 124.255 122.820 -0.154 0.000 1.898 9 A HA -0.066 4.255 4.320 0.000 0.000 0.216 9 A C 2.375 179.919 177.584 -0.068 0.000 1.181 9 A CA 1.658 53.635 52.037 -0.099 0.000 0.620 9 A CB -0.617 18.343 19.000 -0.067 0.000 0.819 9 A HN 0.313 nan 8.150 nan 0.000 0.442 10 A N 0.020 122.801 122.820 -0.066 0.000 1.933 10 A HA -0.096 4.224 4.320 0.000 0.000 0.218 10 A C 2.093 179.676 177.584 -0.002 0.000 1.175 10 A CA 1.540 53.571 52.037 -0.011 0.000 0.628 10 A CB -0.608 18.395 19.000 0.005 0.000 0.814 10 A HN 0.502 nan 8.150 nan 0.000 0.444 11 I N -1.015 119.445 120.570 -0.182 0.000 2.226 11 I HA -0.272 3.898 4.170 0.000 0.000 0.245 11 I C 2.793 178.879 176.117 -0.052 0.000 1.100 11 I CA 1.429 62.524 61.300 -0.341 0.000 1.374 11 I CB -0.311 37.175 38.000 -0.858 0.000 1.057 11 I HN 0.278 nan 8.210 nan 0.000 0.413 12 R N 0.070 120.522 120.500 -0.081 0.000 2.081 12 R HA -0.110 4.230 4.340 0.000 0.000 0.235 12 R C 2.483 178.865 176.300 0.136 0.000 1.131 12 R CA 1.693 57.813 56.100 0.034 0.000 0.960 12 R CB -0.319 29.961 30.300 -0.033 0.000 0.856 12 R HN 0.240 nan 8.270 nan 0.000 0.436 13 S N 0.202 115.963 115.700 0.102 0.000 2.406 13 S HA -0.100 4.370 4.470 0.000 0.000 0.228 13 S C 2.021 176.728 174.600 0.179 0.000 1.020 13 S CA 1.376 59.644 58.200 0.113 0.000 0.965 13 S CB 0.009 63.253 63.200 0.073 0.000 0.798 13 S HN 0.475 nan 8.310 nan 0.000 0.488 14 S N 0.541 116.408 115.700 0.278 0.000 2.387 14 S HA -0.067 4.403 4.470 0.000 0.000 0.226 14 S C 1.612 176.484 174.600 0.454 0.000 1.026 14 S CA 0.326 58.756 58.200 0.384 0.000 0.972 14 S CB -0.812 62.714 63.200 0.543 0.000 0.814 14 S HN 0.786 nan 8.310 nan 0.000 0.477 15 W N 2.138 123.633 121.300 0.326 0.000 2.402 15 W HA -0.096 4.564 4.660 0.000 0.000 0.286 15 W C 2.549 179.170 176.519 0.171 0.000 1.221 15 W CA 1.069 58.585 57.345 0.286 0.000 1.257 15 W CB -0.310 29.315 29.460 0.274 0.000 1.120 15 W HN 0.517 nan 8.180 nan 0.000 0.551 16 S N 1.032 116.812 115.700 0.133 0.000 2.365 16 S HA -0.256 4.215 4.470 0.000 0.000 0.225 16 S C 1.792 176.327 174.600 -0.109 0.000 1.039 16 S CA 1.976 60.168 58.200 -0.013 0.000 1.033 16 S CB -0.330 62.894 63.200 0.039 0.000 0.887 16 S HN 0.306 nan 8.310 nan 0.000 0.447 17 K N -0.471 119.879 120.400 -0.083 0.000 2.057 17 K HA -0.087 4.234 4.320 0.000 0.000 0.207 17 K C 1.892 178.201 176.600 -0.484 0.000 1.049 17 K CA 1.702 57.875 56.287 -0.191 0.000 0.931 17 K CB -0.423 32.027 32.500 -0.083 0.000 0.714 17 K HN 0.514 nan 8.250 nan 0.000 0.440 18 F N 1.221 120.698 119.950 -0.787 0.000 2.102 18 F HA -0.203 4.324 4.527 0.000 0.000 0.298 18 F C 2.126 177.535 175.800 -0.651 0.000 1.105 18 F CA 1.255 58.737 58.000 -0.863 0.000 1.239 18 F CB 0.066 38.573 39.000 -0.822 0.000 0.991 18 F HN -0.065 nan 8.300 nan 0.000 0.474 19 M N -0.031 119.316 119.600 -0.423 0.000 2.394 19 M HA -0.146 4.335 4.480 0.000 0.000 0.264 19 M C 1.428 177.601 176.300 -0.211 0.000 1.073 19 M CA 1.021 56.126 55.300 -0.325 0.000 1.111 19 M CB -1.246 31.146 32.600 -0.347 0.000 1.401 19 M HN 0.096 nan 8.290 nan 0.000 0.448 20 D N 1.167 121.444 120.400 -0.205 0.000 2.228 20 D HA -0.096 4.544 4.640 0.000 0.000 0.203 20 D C 0.499 176.718 176.300 -0.136 0.000 0.988 20 D CA 0.979 54.897 54.000 -0.137 0.000 0.864 20 D CB 0.002 40.732 40.800 -0.116 0.000 0.928 20 D HN 0.369 nan 8.370 nan 0.000 0.469 21 N N -0.491 118.087 118.700 -0.203 0.000 2.672 21 N HA 0.146 4.886 4.740 0.000 0.000 0.295 21 N C 0.981 176.341 175.510 -0.251 0.000 1.924 21 N CA -0.066 52.877 53.050 -0.178 0.000 0.851 21 N CB 1.407 39.805 38.487 -0.149 0.000 1.281 21 N HN 0.005 nan 8.380 nan 0.000 0.494 22 G N 0.077 108.764 108.800 -0.188 0.000 2.433 22 G HA2 -0.166 3.795 3.960 0.000 0.000 0.216 22 G HA3 -0.166 3.795 3.960 0.000 0.000 0.216 22 G C 1.455 176.312 174.900 -0.071 0.000 1.186 22 G CA 0.681 45.685 45.100 -0.159 0.000 0.779 22 G HN 0.221 nan 8.290 nan 0.000 0.543 23 V N 0.788 120.697 119.914 -0.008 0.000 2.343 23 V HA -0.188 3.932 4.120 0.000 0.000 0.247 23 V C 3.040 179.129 176.094 -0.008 0.000 1.051 23 V CA 2.247 64.574 62.300 0.045 0.000 1.036 23 V CB -0.467 31.388 31.823 0.053 0.000 0.654 23 V HN 0.476 nan 8.190 nan 0.000 0.451 24 S N 0.284 115.944 115.700 -0.067 0.000 2.370 24 S HA -0.231 4.239 4.470 0.000 0.000 0.226 24 S C 1.910 176.415 174.600 -0.159 0.000 1.033 24 S CA 1.964 60.114 58.200 -0.085 0.000 1.011 24 S CB -0.424 62.729 63.200 -0.079 0.000 0.852 24 S HN 0.655 nan 8.310 nan 0.000 0.457 25 N N 0.762 119.259 118.700 -0.337 0.000 2.270 25 N HA 0.028 4.768 4.740 0.000 0.000 0.181 25 N C 1.837 177.046 175.510 -0.503 0.000 1.016 25 N CA 1.062 53.751 53.050 -0.601 0.000 0.870 25 N CB -0.996 36.671 38.487 -1.366 0.000 0.979 25 N HN 0.529 nan 8.380 nan 0.000 0.431 26 G N 1.116 109.840 108.800 -0.128 0.000 2.418 26 G HA2 -0.242 3.719 3.960 0.000 0.000 0.217 26 G HA3 -0.242 3.719 3.960 0.000 0.000 0.217 26 G C 1.477 176.398 174.900 0.034 0.000 1.158 26 G CA 0.424 45.619 45.100 0.158 0.000 0.771 26 G HN 0.342 nan 8.290 nan 0.000 0.545 27 Q N 0.046 119.869 119.800 0.039 0.000 2.061 27 Q HA -0.078 4.262 4.340 0.000 0.000 0.204 27 Q C 2.866 178.805 176.000 -0.102 0.000 0.984 27 Q CA 1.226 57.043 55.803 0.023 0.000 0.846 27 Q CB -0.481 28.261 28.738 0.006 0.000 0.902 27 Q HN 0.458 nan 8.270 nan 0.000 0.421 28 G N 0.648 109.347 108.800 -0.169 0.000 2.422 28 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 28 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 28 G C 1.184 175.858 174.900 -0.377 0.000 1.146 28 G CA 0.686 45.695 45.100 -0.152 0.000 0.769 28 G HN 0.361 nan 8.290 nan 0.000 0.547 29 F N 0.815 120.222 119.950 -0.906 0.000 2.046 29 F HA -0.111 4.417 4.527 0.001 0.000 0.297 29 F C 2.486 177.898 175.800 -0.647 0.000 1.123 29 F CA 1.415 58.906 58.000 -0.849 0.000 1.199 29 F CB -0.597 37.876 39.000 -0.880 0.000 0.972 29 F HN 0.218 nan 8.300 nan 0.000 0.474 30 Y N -0.257 119.442 120.300 -1.001 0.000 2.165 30 Y HA -0.318 4.232 4.550 0.000 0.000 0.286 30 Y C 2.571 177.741 175.900 -1.216 0.000 1.155 30 Y CA 1.435 58.721 58.100 -1.357 0.000 1.164 30 Y CB -0.429 37.420 38.460 -1.018 0.000 0.978 30 Y HN 0.102 nan 8.280 nan 0.000 0.513 31 M N -0.336 118.987 119.600 -0.462 0.000 2.117 31 M HA -0.228 4.252 4.480 0.000 0.000 0.262 31 M C 1.522 177.715 176.300 -0.178 0.000 1.065 31 M CA 1.517 56.697 55.300 -0.200 0.000 1.114 31 M CB -1.056 31.504 32.600 -0.067 0.000 1.361 31 M HN 0.219 nan 8.290 nan 0.000 0.408 32 D N 0.504 120.782 120.400 -0.204 0.000 2.104 32 D HA -0.144 4.496 4.640 0.000 0.000 0.194 32 D C 2.019 178.202 176.300 -0.196 0.000 0.994 32 D CA 0.964 54.896 54.000 -0.113 0.000 0.830 32 D CB -0.323 40.483 40.800 0.010 0.000 0.959 32 D HN 0.208 nan 8.370 nan 0.000 0.452 33 L N -0.191 120.755 121.223 -0.461 0.000 2.017 33 L HA -0.134 4.206 4.340 0.000 0.000 0.208 33 L C 1.908 178.731 176.870 -0.079 0.000 1.073 33 L CA 1.574 56.192 54.840 -0.369 0.000 0.745 33 L CB -0.615 40.960 42.059 -0.806 0.000 0.894 33 L HN -0.077 nan 8.230 nan 0.000 0.432 34 F N 0.217 120.114 119.950 -0.088 0.000 2.234 34 F HA -0.109 4.418 4.527 0.000 0.000 0.299 34 F C 2.523 178.304 175.800 -0.032 0.000 1.087 34 F CA 1.315 59.300 58.000 -0.025 0.000 1.340 34 F CB -1.060 37.915 39.000 -0.040 0.000 1.031 34 F HN 0.190 nan 8.300 nan 0.000 0.500 35 K N 0.409 120.874 120.400 0.108 0.000 2.031 35 K HA -0.042 4.279 4.320 0.000 0.000 0.205 35 K C 2.250 178.826 176.600 -0.040 0.000 1.049 35 K CA 1.177 57.482 56.287 0.030 0.000 0.939 35 K CB -0.225 32.276 32.500 0.002 0.000 0.717 35 K HN 0.131 nan 8.250 nan 0.000 0.438 36 A N 0.261 123.020 122.820 -0.103 0.000 1.968 36 A HA -0.058 4.262 4.320 0.000 0.000 0.217 36 A C 0.354 177.596 177.584 -0.570 0.000 1.169 36 A CA 0.877 52.721 52.037 -0.321 0.000 0.638 36 A CB -0.115 18.690 19.000 -0.326 0.000 0.812 36 A HN 0.395 nan 8.150 nan 0.000 0.446 37 H N -1.589 117.510 119.070 0.048 0.000 2.488 37 H HA 0.222 4.778 4.556 0.000 0.000 0.237 37 H C -2.360 173.035 175.328 0.113 0.000 1.395 37 H CA -1.528 54.561 56.048 0.068 0.000 1.491 37 H CB 0.741 30.542 29.762 0.064 0.000 1.567 37 H HN 0.240 nan 8.280 nan 0.000 0.508 38 P HA -0.147 nan 4.420 nan 0.000 0.225 38 P C 1.679 179.056 177.300 0.129 0.000 1.148 38 P CA 0.859 64.040 63.100 0.134 0.000 0.779 38 P CB 0.426 32.165 31.700 0.065 0.000 0.780 39 E N 0.327 120.609 120.200 0.137 0.000 2.333 39 E HA -0.159 4.192 4.350 0.000 0.000 0.198 39 E C 1.222 177.911 176.600 0.147 0.000 1.007 39 E CA 1.780 58.247 56.400 0.112 0.000 0.845 39 E CB -1.657 28.102 29.700 0.099 0.000 0.766 39 E HN 0.310 nan 8.360 nan 0.000 0.507 40 T N -0.737 113.959 114.554 0.236 0.000 3.051 40 T HA -0.010 4.341 4.350 0.000 0.000 0.269 40 T C 2.065 177.011 174.700 0.411 0.000 1.127 40 T CA 0.557 62.863 62.100 0.344 0.000 1.107 40 T CB -0.383 68.751 68.868 0.444 0.000 0.898 40 T HN 0.123 nan 8.240 nan 0.000 0.517 41 L N 0.815 122.136 121.223 0.163 0.000 2.156 41 L HA -0.035 4.305 4.340 0.000 0.000 0.208 41 L C 3.067 179.982 176.870 0.074 0.000 1.095 41 L CA 1.216 55.992 54.840 -0.106 0.000 0.770 41 L CB -0.863 41.033 42.059 -0.270 0.000 0.914 41 L HN 0.301 nan 8.230 nan 0.000 0.439 42 T N -0.042 114.549 114.554 0.062 0.000 2.684 42 T HA -0.110 4.240 4.350 0.000 0.000 0.267 42 T C -0.448 174.245 174.700 -0.012 0.000 1.036 42 T CA 1.359 63.474 62.100 0.025 0.000 1.148 42 T CB -1.044 67.835 68.868 0.018 0.000 0.863 42 T HN 0.243 nan 8.240 nan 0.000 0.436 43 P HA 0.019 nan 4.420 nan 0.000 0.225 43 P C 0.586 177.669 177.300 -0.361 0.000 1.148 43 P CA 0.746 63.716 63.100 -0.217 0.000 0.779 43 P CB -0.276 31.245 31.700 -0.298 0.000 0.780 44 F N -0.388 119.485 119.950 -0.129 0.000 2.804 44 F HA 0.122 4.649 4.527 0.000 0.000 0.303 44 F C 2.113 177.768 175.800 -0.242 0.000 1.154 44 F CA 0.384 58.207 58.000 -0.294 0.000 1.401 44 F CB -0.486 38.258 39.000 -0.427 0.000 1.106 44 F HN -0.132 nan 8.300 nan 0.000 0.568 45 K N 0.133 120.530 120.400 -0.005 0.000 2.063 45 K HA -0.227 4.093 4.320 0.000 0.000 0.208 45 K C 2.520 179.115 176.600 -0.007 0.000 1.048 45 K CA 1.676 57.971 56.287 0.014 0.000 0.928 45 K CB -0.331 32.166 32.500 -0.005 0.000 0.713 45 K HN 0.218 nan 8.250 nan 0.000 0.442 46 S N 0.565 116.231 115.700 -0.056 0.000 2.356 46 S HA -0.158 4.313 4.470 0.000 0.000 0.223 46 S C 1.925 176.493 174.600 -0.053 0.000 1.032 46 S CA 1.302 59.470 58.200 -0.053 0.000 1.005 46 S CB -0.308 62.845 63.200 -0.079 0.000 0.867 46 S HN 0.383 nan 8.310 nan 0.000 0.449 47 L N 0.329 121.475 121.223 -0.129 0.000 2.056 47 L HA 0.178 4.518 4.340 0.000 0.000 0.207 47 L C 1.745 178.597 176.870 -0.029 0.000 1.078 47 L CA 1.893 56.636 54.840 -0.162 0.000 0.749 47 L CB -0.832 41.004 42.059 -0.373 0.000 0.901 47 L HN 0.329 nan 8.230 nan 0.000 0.433 48 F N -0.039 119.935 119.950 0.040 0.000 2.512 48 F HA 0.308 4.835 4.527 0.000 0.000 0.296 48 F C 2.133 177.925 175.800 -0.012 0.000 1.110 48 F CA 0.153 58.150 58.000 -0.005 0.000 1.446 48 F CB -1.376 37.598 39.000 -0.044 0.000 1.092 48 F HN 0.232 nan 8.300 nan 0.000 0.554 49 G N 0.815 109.703 108.800 0.146 0.000 2.704 49 G HA2 -0.363 3.597 3.960 0.000 0.000 0.344 49 G HA3 -0.363 3.597 3.960 0.000 0.000 0.344 49 G C 1.359 176.297 174.900 0.064 0.000 1.200 49 G CA 0.492 45.638 45.100 0.077 0.000 0.962 49 G HN 0.712 nan 8.290 nan 0.000 0.552 50 G N -0.094 108.736 108.800 0.051 0.000 3.959 50 G HA2 0.562 4.522 3.960 0.000 0.000 0.298 50 G HA3 0.562 4.522 3.960 0.000 0.000 0.298 50 G C 0.085 174.996 174.900 0.017 0.000 1.211 50 G CA -0.196 44.920 45.100 0.028 0.000 1.001 50 G HN 0.563 nan 8.290 nan 0.000 0.561 51 L N 1.510 122.745 121.223 0.021 0.000 2.322 51 L HA 0.452 4.793 4.340 0.000 0.000 0.279 51 L C 0.989 177.828 176.870 -0.051 0.000 1.036 51 L CA -0.917 53.908 54.840 -0.025 0.000 0.807 51 L CB 1.895 43.920 42.059 -0.057 0.000 1.226 51 L HN 0.194 nan 8.230 nan 0.000 0.433 52 T N -0.949 113.568 114.554 -0.062 0.000 2.868 52 T HA 0.173 4.523 4.350 0.000 0.000 0.292 52 T C 1.262 175.893 174.700 -0.115 0.000 1.028 52 T CA -0.755 61.302 62.100 -0.071 0.000 1.059 52 T CB 0.978 69.814 68.868 -0.054 0.000 0.991 52 T HN 0.325 nan 8.240 nan 0.000 0.531 53 L N 2.014 123.170 121.223 -0.112 0.000 2.089 53 L HA -0.070 4.270 4.340 0.000 0.000 0.213 53 L C 2.968 179.767 176.870 -0.118 0.000 1.079 53 L CA 2.366 57.126 54.840 -0.134 0.000 0.758 53 L CB -1.706 40.296 42.059 -0.095 0.000 0.891 53 L HN 0.998 nan 8.230 nan 0.000 0.433 54 A N -0.790 121.979 122.820 -0.084 0.000 2.015 54 A HA -0.171 4.149 4.320 0.000 0.000 0.219 54 A C 1.964 179.501 177.584 -0.078 0.000 1.163 54 A CA 1.304 53.301 52.037 -0.067 0.000 0.646 54 A CB -0.437 18.534 19.000 -0.048 0.000 0.806 54 A HN 0.673 nan 8.150 nan 0.000 0.448 55 Q N -0.315 119.429 119.800 -0.094 0.000 2.280 55 Q HA 0.280 4.620 4.340 0.000 0.000 0.201 55 Q C 1.210 177.124 176.000 -0.142 0.000 0.890 55 Q CA -0.059 55.688 55.803 -0.093 0.000 0.947 55 Q CB -0.216 28.480 28.738 -0.069 0.000 1.081 55 Q HN 0.586 nan 8.270 nan 0.000 0.502 56 L N 0.465 121.559 121.223 -0.216 0.000 2.017 56 L HA -0.130 4.210 4.340 0.000 0.000 0.208 56 L C 1.357 178.102 176.870 -0.208 0.000 1.073 56 L CA 0.811 55.446 54.840 -0.342 0.000 0.745 56 L CB -0.411 41.351 42.059 -0.495 0.000 0.894 56 L HN 0.302 nan 8.230 nan 0.000 0.432 57 Q N 0.945 120.665 119.800 -0.134 0.000 2.262 57 Q HA -0.135 4.205 4.340 0.000 0.000 0.298 57 Q C -0.011 175.954 176.000 -0.058 0.000 1.083 57 Q CA 0.721 56.477 55.803 -0.079 0.000 0.962 57 Q CB 0.144 28.851 28.738 -0.052 0.000 1.104 57 Q HN 0.183 nan 8.270 nan 0.000 0.376 58 D N 1.144 121.521 120.400 -0.039 0.000 2.946 58 D HA -0.241 4.400 4.640 0.000 0.000 0.202 58 D C -0.569 175.722 176.300 -0.015 0.000 1.068 58 D CA 1.064 55.053 54.000 -0.019 0.000 1.011 58 D CB -1.156 39.635 40.800 -0.016 0.000 1.105 58 D HN 0.747 nan 8.370 nan 0.000 0.425 59 N N 0.745 119.426 118.700 -0.032 0.000 2.492 59 N HA 0.041 4.782 4.740 0.000 0.000 0.260 59 N C -1.686 173.837 175.510 0.022 0.000 1.215 59 N CA -0.938 52.103 53.050 -0.014 0.000 0.923 59 N CB 1.414 39.879 38.487 -0.038 0.000 1.092 59 N HN -0.132 nan 8.380 nan 0.000 0.448 60 P HA -0.126 nan 4.420 nan 0.000 0.217 60 P C 0.718 178.066 177.300 0.080 0.000 1.148 60 P CA 1.617 64.747 63.100 0.051 0.000 0.828 60 P CB 0.290 32.016 31.700 0.043 0.000 0.783 61 K N -1.330 119.134 120.400 0.106 0.000 2.057 61 K HA -0.098 4.222 4.320 0.000 0.000 0.206 61 K C 2.067 178.814 176.600 0.245 0.000 1.050 61 K CA 1.452 57.845 56.287 0.176 0.000 0.935 61 K CB -0.444 32.203 32.500 0.246 0.000 0.715 61 K HN 0.104 nan 8.250 nan 0.000 0.439 62 M N 1.431 121.157 119.600 0.209 0.000 2.254 62 M HA -0.083 4.397 4.480 0.000 0.000 0.265 62 M C 1.504 177.872 176.300 0.115 0.000 1.066 62 M CA 1.646 57.050 55.300 0.173 0.000 1.123 62 M CB 0.195 32.766 32.600 -0.048 0.000 1.388 62 M HN -0.113 nan 8.290 nan 0.000 0.425 63 K N -0.067 120.388 120.400 0.091 0.000 2.097 63 K HA -0.006 4.314 4.320 0.000 0.000 0.205 63 K C 2.030 178.701 176.600 0.118 0.000 1.050 63 K CA 1.265 57.606 56.287 0.091 0.000 0.938 63 K CB -0.357 32.181 32.500 0.063 0.000 0.718 63 K HN 0.459 nan 8.250 nan 0.000 0.442 64 A N 1.301 124.190 122.820 0.114 0.000 1.902 64 A HA -0.235 4.085 4.320 0.000 0.000 0.217 64 A C 2.168 179.842 177.584 0.150 0.000 1.181 64 A CA 1.551 53.658 52.037 0.117 0.000 0.623 64 A CB -0.454 18.604 19.000 0.096 0.000 0.818 64 A HN 0.205 nan 8.150 nan 0.000 0.443 65 Q N 0.227 120.117 119.800 0.149 0.000 2.050 65 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 65 Q C 2.302 178.495 176.000 0.320 0.000 0.980 65 Q CA 2.286 58.191 55.803 0.169 0.000 0.840 65 Q CB -0.662 28.078 28.738 0.004 0.000 0.898 65 Q HN 0.563 nan 8.270 nan 0.000 0.424 66 S N -0.816 115.074 115.700 0.316 0.000 2.359 66 S HA -0.161 4.309 4.470 0.000 0.000 0.224 66 S C 1.802 176.653 174.600 0.418 0.000 1.035 66 S CA 1.326 59.800 58.200 0.456 0.000 1.018 66 S CB -0.557 62.819 63.200 0.294 0.000 0.876 66 S HN 0.454 nan 8.310 nan 0.000 0.448 67 L N 2.355 123.742 121.223 0.274 0.000 2.013 67 L HA -0.075 4.265 4.340 0.000 0.000 0.212 67 L C 2.492 179.500 176.870 0.231 0.000 1.073 67 L CA 2.438 57.411 54.840 0.222 0.000 0.753 67 L CB -0.916 41.234 42.059 0.150 0.000 0.890 67 L HN 0.424 nan 8.230 nan 0.000 0.432 68 V N -3.137 116.920 119.914 0.239 0.000 2.548 68 V HA -0.227 3.893 4.120 0.000 0.000 0.249 68 V C 2.384 178.620 176.094 0.237 0.000 1.055 68 V CA 1.614 64.035 62.300 0.201 0.000 1.065 68 V CB -1.576 30.353 31.823 0.176 0.000 0.681 68 V HN 0.463 nan 8.190 nan 0.000 0.462 69 F N 1.192 121.283 119.950 0.234 0.000 2.069 69 F HA -0.200 4.327 4.527 0.001 0.000 0.298 69 F C 2.452 178.340 175.800 0.147 0.000 1.113 69 F CA 2.140 60.269 58.000 0.216 0.000 1.214 69 F CB -0.843 38.364 39.000 0.346 0.000 0.978 69 F HN 0.229 nan 8.300 nan 0.000 0.474 70 C N 0.972 120.415 119.300 0.239 0.000 2.429 70 C HA -0.182 4.278 4.460 0.000 0.000 0.277 70 C C 2.576 177.632 174.990 0.110 0.000 1.262 70 C CA 1.406 60.566 59.018 0.237 0.000 1.733 70 C CB -1.514 26.431 27.740 0.342 0.000 2.010 70 C HN 0.560 nan 8.230 nan 0.000 0.483 71 N N 0.769 119.513 118.700 0.074 0.000 2.188 71 N HA -0.056 4.685 4.740 0.000 0.000 0.184 71 N C 1.875 177.320 175.510 -0.107 0.000 1.018 71 N CA 1.652 54.719 53.050 0.029 0.000 0.858 71 N CB -0.761 37.757 38.487 0.052 0.000 0.989 71 N HN 0.619 nan 8.380 nan 0.000 0.426 72 G N 1.102 109.770 108.800 -0.219 0.000 2.414 72 G HA2 -0.176 3.784 3.960 0.000 0.000 0.215 72 G HA3 -0.176 3.784 3.960 0.000 0.000 0.215 72 G C 1.502 175.868 174.900 -0.890 0.000 1.188 72 G CA 0.529 45.351 45.100 -0.463 0.000 0.783 72 G HN 0.101 nan 8.290 nan 0.000 0.537 73 M N 1.288 120.380 119.600 -0.847 0.000 2.108 73 M HA -0.035 4.445 4.480 0.000 0.000 0.261 73 M C 2.787 178.692 176.300 -0.657 0.000 1.066 73 M CA 1.130 55.876 55.300 -0.924 0.000 1.107 73 M CB -1.238 30.697 32.600 -1.107 0.000 1.356 73 M HN 0.184 nan 8.290 nan 0.000 0.406 74 S N 0.950 116.494 115.700 -0.259 0.000 2.382 74 S HA -0.121 4.349 4.470 0.000 0.000 0.228 74 S C 2.034 176.618 174.600 -0.028 0.000 1.027 74 S CA 1.663 59.871 58.200 0.014 0.000 0.991 74 S CB -0.395 62.971 63.200 0.278 0.000 0.823 74 S HN 0.688 nan 8.310 nan 0.000 0.469 75 S N 1.333 116.991 115.700 -0.071 0.000 2.383 75 S HA -0.119 4.351 4.470 0.000 0.000 0.229 75 S C 1.578 176.358 174.600 0.300 0.000 1.030 75 S CA 1.149 59.410 58.200 0.101 0.000 1.002 75 S CB -0.625 62.581 63.200 0.010 0.000 0.829 75 S HN 0.386 nan 8.310 nan 0.000 0.467 76 F N 1.641 121.618 119.950 0.044 0.000 2.149 76 F HA 0.207 4.734 4.527 0.000 0.000 0.294 76 F C 2.741 178.588 175.800 0.078 0.000 1.095 76 F CA -0.432 57.628 58.000 0.099 0.000 1.276 76 F CB -1.460 37.586 39.000 0.076 0.000 1.023 76 F HN 0.074 nan 8.300 nan 0.000 0.480 77 V N 0.509 120.480 119.914 0.094 0.000 2.332 77 V HA -0.281 3.840 4.120 0.000 0.000 0.248 77 V C 1.804 177.799 176.094 -0.164 0.000 1.055 77 V CA 2.170 64.365 62.300 -0.175 0.000 1.038 77 V CB -0.631 30.990 31.823 -0.338 0.000 0.651 77 V HN 0.177 nan 8.190 nan 0.000 0.450 78 D N -1.133 119.200 120.400 -0.111 0.000 2.348 78 D HA -0.062 4.579 4.640 0.000 0.000 0.216 78 D C 1.140 177.076 176.300 -0.605 0.000 0.970 78 D CA 0.906 54.736 54.000 -0.284 0.000 0.889 78 D CB -0.221 40.420 40.800 -0.264 0.000 0.912 78 D HN 0.650 nan 8.370 nan 0.000 0.524 79 H N -0.833 118.227 119.070 -0.018 0.000 2.492 79 H HA 0.311 4.867 4.556 0.000 0.000 0.264 79 H C 1.478 176.763 175.328 -0.071 0.000 1.150 79 H CA -0.182 55.853 56.048 -0.022 0.000 0.962 79 H CB 0.165 29.941 29.762 0.024 0.000 1.766 79 H HN -0.052 nan 8.280 nan 0.000 0.589 80 L N 0.117 121.265 121.223 -0.125 0.000 2.191 80 L HA -0.148 4.192 4.340 0.000 0.000 0.212 80 L C 0.921 177.684 176.870 -0.179 0.000 1.103 80 L CA 1.248 55.951 54.840 -0.228 0.000 0.769 80 L CB 0.090 41.921 42.059 -0.380 0.000 0.908 80 L HN 0.411 nan 8.230 nan 0.000 0.438 81 D N -1.019 119.306 120.400 -0.126 0.000 2.340 81 D HA 0.003 4.643 4.640 0.000 0.000 0.217 81 D C 0.123 176.394 176.300 -0.048 0.000 1.081 81 D CA 0.448 54.390 54.000 -0.097 0.000 0.842 81 D CB 0.300 41.044 40.800 -0.093 0.000 0.934 81 D HN 0.139 nan 8.370 nan 0.000 0.511 82 D N 0.832 121.227 120.400 -0.008 0.000 2.412 82 D HA 0.028 4.668 4.640 0.000 0.000 0.276 82 D C 0.816 177.119 176.300 0.005 0.000 1.196 82 D CA -0.356 53.654 54.000 0.017 0.000 0.905 82 D CB 0.046 40.891 40.800 0.074 0.000 1.081 82 D HN -0.172 nan 8.370 nan 0.000 0.502 83 N N 2.015 120.696 118.700 -0.032 0.000 2.166 83 N HA -0.169 4.571 4.740 0.000 0.000 0.186 83 N C 0.501 176.019 175.510 0.013 0.000 1.019 83 N CA 0.942 53.971 53.050 -0.034 0.000 0.856 83 N CB 0.429 38.871 38.487 -0.075 0.000 0.993 83 N HN 0.325 nan 8.380 nan 0.000 0.426 84 D N 0.820 121.223 120.400 0.004 0.000 2.117 84 D HA -0.167 4.473 4.640 0.000 0.000 0.197 84 D C 1.901 178.195 176.300 -0.010 0.000 0.987 84 D CA 0.731 54.732 54.000 0.003 0.000 0.829 84 D CB -0.268 40.530 40.800 -0.004 0.000 0.961 84 D HN 0.395 nan 8.370 nan 0.000 0.460 85 M N 0.015 119.606 119.600 -0.016 0.000 2.132 85 M HA -0.125 4.355 4.480 0.000 0.000 0.263 85 M C 1.984 178.263 176.300 -0.036 0.000 1.065 85 M CA 0.923 56.194 55.300 -0.047 0.000 1.122 85 M CB 0.044 32.596 32.600 -0.080 0.000 1.365 85 M HN 0.029 nan 8.290 nan 0.000 0.411 86 L N 0.228 121.460 121.223 0.014 0.000 2.042 86 L HA -0.145 4.195 4.340 0.000 0.000 0.210 86 L C 2.089 178.942 176.870 -0.027 0.000 1.076 86 L CA 1.671 56.537 54.840 0.043 0.000 0.749 86 L CB -0.861 41.250 42.059 0.086 0.000 0.893 86 L HN 0.163 nan 8.230 nan 0.000 0.432 87 V N -1.127 118.787 119.914 0.000 0.000 2.343 87 V HA -0.274 3.847 4.120 0.000 0.000 0.247 87 V C 2.517 178.525 176.094 -0.143 0.000 1.051 87 V CA 1.617 63.880 62.300 -0.062 0.000 1.036 87 V CB -0.376 31.445 31.823 -0.004 0.000 0.654 87 V HN 0.372 nan 8.190 nan 0.000 0.451 88 V N -0.277 119.574 119.914 -0.105 0.000 2.343 88 V HA -0.267 3.853 4.120 0.000 0.000 0.247 88 V C 2.291 178.319 176.094 -0.111 0.000 1.051 88 V CA 1.947 64.171 62.300 -0.127 0.000 1.036 88 V CB -0.570 31.204 31.823 -0.083 0.000 0.654 88 V HN 0.444 nan 8.190 nan 0.000 0.451 89 L N -0.719 120.478 121.223 -0.044 0.000 2.046 89 L HA -0.188 4.152 4.340 0.000 0.000 0.208 89 L C 2.358 179.295 176.870 0.111 0.000 1.077 89 L CA 1.709 56.602 54.840 0.088 0.000 0.747 89 L CB -0.475 41.719 42.059 0.226 0.000 0.896 89 L HN 0.269 nan 8.230 nan 0.000 0.432 90 I N -0.790 119.680 120.570 -0.166 0.000 2.252 90 I HA -0.291 3.879 4.170 0.000 0.000 0.245 90 I C 2.590 178.587 176.117 -0.200 0.000 1.102 90 I CA 1.219 62.323 61.300 -0.328 0.000 1.385 90 I CB -0.253 37.399 38.000 -0.578 0.000 1.064 90 I HN 0.317 nan 8.210 nan 0.000 0.414 91 Q N 0.667 120.272 119.800 -0.325 0.000 2.124 91 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 91 Q C 2.182 177.958 176.000 -0.374 0.000 0.977 91 Q CA 1.394 56.827 55.803 -0.617 0.000 0.850 91 Q CB -0.062 28.035 28.738 -1.069 0.000 0.901 91 Q HN 0.416 nan 8.270 nan 0.000 0.429 92 K N 0.084 120.379 120.400 -0.174 0.000 2.147 92 K HA -0.092 4.228 4.320 0.000 0.000 0.205 92 K C 2.012 178.662 176.600 0.083 0.000 1.049 92 K CA 0.957 57.230 56.287 -0.024 0.000 0.936 92 K CB -0.045 32.460 32.500 0.008 0.000 0.722 92 K HN 0.213 nan 8.250 nan 0.000 0.446 93 M N 0.269 119.950 119.600 0.134 0.000 2.236 93 M HA -0.048 4.432 4.480 0.000 0.000 0.266 93 M C 2.059 178.532 176.300 0.288 0.000 1.070 93 M CA 1.301 56.754 55.300 0.255 0.000 1.137 93 M CB -0.237 32.566 32.600 0.338 0.000 1.378 93 M HN 0.133 nan 8.290 nan 0.000 0.426 94 A N 0.635 123.557 122.820 0.169 0.000 1.877 94 A HA -0.233 4.087 4.320 0.000 0.000 0.216 94 A C 2.197 179.934 177.584 0.254 0.000 1.186 94 A CA 2.111 54.268 52.037 0.200 0.000 0.620 94 A CB -0.704 18.419 19.000 0.206 0.000 0.822 94 A HN 0.588 nan 8.150 nan 0.000 0.443 95 K N -0.315 120.241 120.400 0.261 0.000 2.057 95 K HA -0.050 4.271 4.320 0.000 0.000 0.207 95 K C 1.861 178.548 176.600 0.146 0.000 1.049 95 K CA 1.373 57.805 56.287 0.242 0.000 0.931 95 K CB -0.316 32.341 32.500 0.263 0.000 0.714 95 K HN 0.471 nan 8.250 nan 0.000 0.440 96 L N -0.206 121.096 121.223 0.133 0.000 2.093 96 L HA -0.174 4.166 4.340 0.000 0.000 0.208 96 L C 2.141 178.992 176.870 -0.032 0.000 1.085 96 L CA 1.324 56.183 54.840 0.031 0.000 0.755 96 L CB -0.431 41.626 42.059 -0.003 0.000 0.904 96 L HN 0.305 nan 8.230 nan 0.000 0.435 97 H N -1.543 117.560 119.070 0.054 0.000 2.436 97 H HA -0.078 4.478 4.556 0.000 0.000 0.294 97 H C 2.087 177.429 175.328 0.024 0.000 1.048 97 H CA 1.137 57.205 56.048 0.034 0.000 1.353 97 H CB -0.006 29.793 29.762 0.061 0.000 1.414 97 H HN 0.241 nan 8.280 nan 0.000 0.536 98 N N 0.426 119.215 118.700 0.150 0.000 2.166 98 N HA -0.162 4.578 4.740 0.000 0.000 0.186 98 N C 1.415 176.946 175.510 0.035 0.000 1.019 98 N CA 1.115 54.214 53.050 0.082 0.000 0.856 98 N CB -0.049 38.482 38.487 0.073 0.000 0.993 98 N HN 0.160 nan 8.380 nan 0.000 0.426 99 N N 0.239 118.952 118.700 0.023 0.000 2.272 99 N HA -0.091 4.650 4.740 0.000 0.000 0.185 99 N C 0.898 176.390 175.510 -0.029 0.000 1.014 99 N CA 0.787 53.832 53.050 -0.007 0.000 0.870 99 N CB -0.065 38.410 38.487 -0.019 0.000 0.975 99 N HN 0.407 nan 8.380 nan 0.000 0.433 100 R N -0.904 119.572 120.500 -0.039 0.000 2.317 100 R HA 0.184 4.524 4.340 0.000 0.000 0.208 100 R C 0.893 177.173 176.300 -0.035 0.000 0.914 100 R CA 0.525 56.585 56.100 -0.066 0.000 1.060 100 R CB 0.366 30.593 30.300 -0.122 0.000 1.015 100 R HN 0.170 nan 8.270 nan 0.000 0.498 101 G N 1.580 110.376 108.800 -0.006 0.000 2.157 101 G HA2 -0.262 3.698 3.960 0.000 0.000 0.248 101 G HA3 -0.262 3.698 3.960 0.000 0.000 0.248 101 G C 0.163 175.075 174.900 0.019 0.000 0.979 101 G CA -0.284 44.818 45.100 0.002 0.000 0.650 101 G HN 0.220 nan 8.290 nan 0.000 0.529 102 I N 1.337 121.932 120.570 0.042 0.000 2.416 102 I HA 0.333 4.504 4.170 0.000 0.000 0.288 102 I C 1.197 177.355 176.117 0.068 0.000 1.051 102 I CA -0.477 60.864 61.300 0.069 0.000 1.375 102 I CB 0.668 38.746 38.000 0.131 0.000 1.407 102 I HN 0.050 nan 8.210 nan 0.000 0.516 103 R N 3.947 124.476 120.500 0.049 0.000 2.532 103 R HA 0.444 4.784 4.340 0.000 0.000 0.272 103 R C 1.089 177.412 176.300 0.038 0.000 1.032 103 R CA -0.375 55.747 56.100 0.037 0.000 1.089 103 R CB 1.032 31.347 30.300 0.024 0.000 1.098 103 R HN 0.786 nan 8.270 nan 0.000 0.526 104 A N 1.171 124.010 122.820 0.032 0.000 1.940 104 A HA -0.216 4.104 4.320 0.000 0.000 0.219 104 A C 2.094 179.697 177.584 0.031 0.000 1.176 104 A CA 2.151 54.207 52.037 0.031 0.000 0.631 104 A CB -0.666 18.345 19.000 0.018 0.000 0.814 104 A HN 0.847 nan 8.150 nan 0.000 0.446 105 S N 0.334 116.047 115.700 0.021 0.000 2.382 105 S HA -0.203 4.267 4.470 0.000 0.000 0.228 105 S C 1.417 176.019 174.600 0.004 0.000 1.027 105 S CA 1.411 59.620 58.200 0.014 0.000 0.991 105 S CB -0.535 62.670 63.200 0.009 0.000 0.823 105 S HN 0.581 nan 8.310 nan 0.000 0.469 106 D N 2.085 122.488 120.400 0.006 0.000 2.117 106 D HA 0.002 4.642 4.640 0.000 0.000 0.198 106 D C 2.074 178.376 176.300 0.002 0.000 0.982 106 D CA 1.135 55.132 54.000 -0.006 0.000 0.828 106 D CB -0.384 40.433 40.800 0.027 0.000 0.967 106 D HN 0.405 nan 8.370 nan 0.000 0.464 107 L N 0.516 121.752 121.223 0.022 0.000 2.083 107 L HA -0.150 4.190 4.340 0.000 0.000 0.209 107 L C 2.588 179.518 176.870 0.100 0.000 1.083 107 L CA 0.689 55.538 54.840 0.016 0.000 0.752 107 L CB -0.354 41.719 42.059 0.023 0.000 0.899 107 L HN -0.053 nan 8.230 nan 0.000 0.433 108 R N 0.512 121.090 120.500 0.130 0.000 2.080 108 R HA -0.151 4.189 4.340 0.000 0.000 0.236 108 R C 2.228 178.609 176.300 0.135 0.000 1.137 108 R CA 2.405 58.609 56.100 0.173 0.000 0.943 108 R CB -1.199 29.155 30.300 0.090 0.000 0.846 108 R HN 0.194 nan 8.270 nan 0.000 0.431 109 T N 0.563 115.133 114.554 0.026 0.000 2.665 109 T HA -0.196 4.154 4.350 0.000 0.000 0.268 109 T C 1.755 176.464 174.700 0.014 0.000 1.035 109 T CA 1.845 63.915 62.100 -0.050 0.000 1.151 109 T CB -0.625 68.071 68.868 -0.286 0.000 0.862 109 T HN 0.475 nan 8.240 nan 0.000 0.438 110 A N 0.254 123.082 122.820 0.012 0.000 1.933 110 A HA -0.096 4.224 4.320 0.000 0.000 0.218 110 A C 2.041 179.696 177.584 0.118 0.000 1.175 110 A CA 1.435 53.519 52.037 0.078 0.000 0.628 110 A CB -1.002 18.024 19.000 0.043 0.000 0.814 110 A HN 0.548 nan 8.150 nan 0.000 0.444 111 Y N 0.707 121.097 120.300 0.149 0.000 2.224 111 Y HA -0.192 4.358 4.550 0.000 0.000 0.289 111 Y C 2.235 178.219 175.900 0.140 0.000 1.146 111 Y CA 1.502 59.666 58.100 0.106 0.000 1.182 111 Y CB -0.406 38.090 38.460 0.060 0.000 0.983 111 Y HN 0.330 nan 8.280 nan 0.000 0.524 112 D N -0.258 120.322 120.400 0.301 0.000 2.123 112 D HA -0.175 4.465 4.640 0.000 0.000 0.196 112 D C 2.210 178.714 176.300 0.340 0.000 0.992 112 D CA 1.154 55.331 54.000 0.295 0.000 0.833 112 D CB -0.258 40.673 40.800 0.219 0.000 0.954 112 D HN 0.190 nan 8.370 nan 0.000 0.455 113 I N 0.583 121.323 120.570 0.284 0.000 2.286 113 I HA -0.189 3.981 4.170 0.000 0.000 0.248 113 I C 2.395 178.763 176.117 0.418 0.000 1.115 113 I CA 0.604 62.086 61.300 0.304 0.000 1.392 113 I CB -0.842 37.297 38.000 0.231 0.000 1.065 113 I HN 0.069 nan 8.210 nan 0.000 0.418 114 L N 1.015 122.472 121.223 0.390 0.000 2.027 114 L HA -0.124 4.217 4.340 0.000 0.000 0.206 114 L C 2.387 179.354 176.870 0.162 0.000 1.074 114 L CA 1.704 56.669 54.840 0.210 0.000 0.745 114 L CB -0.519 41.431 42.059 -0.183 0.000 0.898 114 L HN 0.067 nan 8.230 nan 0.000 0.433 115 I N -0.921 119.717 120.570 0.112 0.000 2.163 115 I HA -0.360 3.810 4.170 0.000 0.000 0.243 115 I C 2.385 178.534 176.117 0.054 0.000 1.085 115 I CA 1.539 62.840 61.300 0.001 0.000 1.347 115 I CB -0.491 37.544 38.000 0.058 0.000 1.044 115 I HN 0.373 nan 8.210 nan 0.000 0.408 116 H N -0.871 118.274 119.070 0.125 0.000 2.353 116 H HA -0.240 4.316 4.556 0.000 0.000 0.300 116 H C 1.977 177.389 175.328 0.139 0.000 1.090 116 H CA 2.168 58.286 56.048 0.117 0.000 1.327 116 H CB -0.398 29.438 29.762 0.122 0.000 1.383 116 H HN 0.335 nan 8.280 nan 0.000 0.508 117 Y N 0.773 121.221 120.300 0.247 0.000 2.081 117 Y HA -0.340 4.210 4.550 0.000 0.000 0.280 117 Y C 2.338 178.365 175.900 0.211 0.000 1.163 117 Y CA 1.932 60.188 58.100 0.260 0.000 1.135 117 Y CB -0.295 38.333 38.460 0.281 0.000 0.970 117 Y HN 0.115 nan 8.280 nan 0.000 0.498 118 M N -0.221 119.542 119.600 0.272 0.000 2.108 118 M HA -0.255 4.225 4.480 0.000 0.000 0.261 118 M C 2.057 178.319 176.300 -0.063 0.000 1.066 118 M CA 2.091 57.468 55.300 0.128 0.000 1.107 118 M CB -0.465 32.235 32.600 0.167 0.000 1.356 118 M HN 0.318 nan 8.290 nan 0.000 0.406 119 E N 0.504 120.674 120.200 -0.049 0.000 2.058 119 E HA -0.205 4.145 4.350 0.000 0.000 0.194 119 E C 1.618 178.135 176.600 -0.138 0.000 0.997 119 E CA 1.336 57.687 56.400 -0.082 0.000 0.801 119 E CB -0.072 29.557 29.700 -0.118 0.000 0.746 119 E HN 0.431 nan 8.360 nan 0.000 0.450 120 D N -0.390 119.905 120.400 -0.174 0.000 2.178 120 D HA -0.093 4.548 4.640 0.000 0.000 0.202 120 D C 0.981 176.954 176.300 -0.545 0.000 0.974 120 D CA 1.134 54.948 54.000 -0.310 0.000 0.841 120 D CB -0.098 40.504 40.800 -0.330 0.000 0.953 120 D HN 0.294 nan 8.370 nan 0.000 0.478 121 H N 0.091 118.851 119.070 -0.515 0.000 2.519 121 H HA 0.211 4.767 4.556 0.000 0.000 0.289 121 H C -0.118 174.933 175.328 -0.462 0.000 1.040 121 H CA -0.230 55.455 56.048 -0.605 0.000 1.165 121 H CB -0.092 29.073 29.762 -0.994 0.000 1.462 121 H HN -0.106 nan 8.280 nan 0.000 0.555 122 N N 0.300 118.878 118.700 -0.203 0.000 2.740 122 N HA -0.235 4.505 4.740 0.000 0.000 0.248 122 N C -0.002 175.588 175.510 0.132 0.000 1.062 122 N CA 0.787 53.818 53.050 -0.032 0.000 0.704 122 N CB -1.860 36.623 38.487 -0.007 0.000 0.968 122 N HN 0.730 nan 8.380 nan 0.000 0.547 123 H N -1.332 117.784 119.070 0.077 0.000 2.562 123 H HA 0.198 4.754 4.556 0.001 0.000 0.267 123 H C 0.551 175.961 175.328 0.136 0.000 0.959 123 H CA 0.000 56.121 56.048 0.121 0.000 1.204 123 H CB 0.355 30.228 29.762 0.184 0.000 1.430 123 H HN 0.108 nan 8.280 nan 0.000 0.545 124 M N 2.962 122.692 119.600 0.216 0.000 2.135 124 M HA 0.094 4.574 4.480 0.000 0.000 0.345 124 M C 0.456 176.847 176.300 0.151 0.000 1.340 124 M CA -0.264 55.150 55.300 0.191 0.000 1.162 124 M CB 0.121 32.799 32.600 0.130 0.000 1.570 124 M HN 0.009 nan 8.290 nan 0.000 0.454 125 V N 1.830 121.842 119.914 0.164 0.000 3.751 125 V HA 0.744 4.864 4.120 0.000 0.000 0.279 125 V C 0.821 176.976 176.094 0.101 0.000 1.010 125 V CA -0.737 61.633 62.300 0.116 0.000 1.015 125 V CB -0.575 31.312 31.823 0.107 0.000 1.240 125 V HN 0.817 nan 8.190 nan 0.000 0.438 126 G N -0.922 107.922 108.800 0.073 0.000 2.448 126 G HA2 0.502 4.463 3.960 0.000 0.000 0.285 126 G HA3 0.502 4.463 3.960 0.000 0.000 0.285 126 G C 0.322 175.255 174.900 0.054 0.000 1.176 126 G CA -0.336 44.800 45.100 0.059 0.000 0.852 126 G HN 1.430 nan 8.290 nan 0.000 0.530 127 G N 0.164 108.992 108.800 0.047 0.000 2.778 127 G HA2 0.425 4.385 3.960 0.000 0.000 0.287 127 G HA3 0.425 4.385 3.960 0.000 0.000 0.287 127 G C 1.095 176.051 174.900 0.094 0.000 0.747 127 G CA 0.612 45.750 45.100 0.063 0.000 1.961 127 G HN 0.906 nan 8.290 nan 0.000 0.539 128 A N 2.797 125.703 122.820 0.143 0.000 1.930 128 A HA -0.014 4.306 4.320 0.000 0.000 0.217 128 A C 2.206 179.994 177.584 0.341 0.000 1.175 128 A CA 1.716 53.901 52.037 0.246 0.000 0.627 128 A CB -0.176 19.021 19.000 0.329 0.000 0.815 128 A HN 0.580 nan 8.150 nan 0.000 0.443 129 K N -0.266 120.279 120.400 0.242 0.000 2.009 129 K HA -0.230 4.090 4.320 0.000 0.000 0.210 129 K C 1.385 178.112 176.600 0.211 0.000 1.049 129 K CA 1.913 58.332 56.287 0.220 0.000 0.929 129 K CB -0.283 32.282 32.500 0.109 0.000 0.714 129 K HN 0.319 nan 8.250 nan 0.000 0.440 130 D N 0.318 120.802 120.400 0.140 0.000 2.123 130 D HA -0.146 4.495 4.640 0.000 0.000 0.196 130 D C 1.765 178.130 176.300 0.108 0.000 0.992 130 D CA 1.460 55.524 54.000 0.106 0.000 0.833 130 D CB -0.256 40.584 40.800 0.066 0.000 0.954 130 D HN 0.401 nan 8.370 nan 0.000 0.455 131 A N -0.127 122.748 122.820 0.092 0.000 1.877 131 A HA -0.151 4.169 4.320 0.000 0.000 0.216 131 A C 2.151 179.763 177.584 0.047 0.000 1.186 131 A CA 1.187 53.228 52.037 0.007 0.000 0.620 131 A CB -1.253 17.694 19.000 -0.089 0.000 0.822 131 A HN 0.308 nan 8.150 nan 0.000 0.443 132 W N 0.495 121.858 121.300 0.105 0.000 2.342 132 W HA -0.129 4.532 4.660 0.001 0.000 0.297 132 W C 2.389 178.985 176.519 0.128 0.000 1.213 132 W CA 1.251 58.695 57.345 0.165 0.000 1.251 132 W CB -0.008 29.544 29.460 0.153 0.000 1.136 132 W HN 0.341 nan 8.180 nan 0.000 0.526 133 E N -0.086 120.303 120.200 0.315 0.000 2.085 133 E HA -0.191 4.159 4.350 0.000 0.000 0.194 133 E C 2.156 178.843 176.600 0.145 0.000 0.994 133 E CA 1.562 58.082 56.400 0.200 0.000 0.801 133 E CB -0.952 28.838 29.700 0.151 0.000 0.743 133 E HN 0.198 nan 8.360 nan 0.000 0.453 134 V N 1.345 121.336 119.914 0.128 0.000 2.358 134 V HA -0.215 3.906 4.120 0.000 0.000 0.246 134 V C 2.152 178.334 176.094 0.147 0.000 1.047 134 V CA 1.543 63.902 62.300 0.099 0.000 1.035 134 V CB -0.580 31.274 31.823 0.051 0.000 0.658 134 V HN 0.131 nan 8.190 nan 0.000 0.452 135 F N 0.896 120.809 119.950 -0.063 0.000 2.102 135 F HA -0.149 4.379 4.527 0.000 0.000 0.298 135 F C 2.270 178.026 175.800 -0.073 0.000 1.105 135 F CA 1.653 59.581 58.000 -0.119 0.000 1.239 135 F CB -0.686 38.131 39.000 -0.305 0.000 0.991 135 F HN -0.029 nan 8.300 nan 0.000 0.474 136 V N 0.407 120.235 119.914 -0.142 0.000 2.427 136 V HA -0.197 3.923 4.120 0.000 0.000 0.248 136 V C 2.772 178.726 176.094 -0.233 0.000 1.051 136 V CA 1.757 63.830 62.300 -0.378 0.000 1.048 136 V CB -1.582 30.149 31.823 -0.153 0.000 0.666 136 V HN 0.532 nan 8.190 nan 0.000 0.456 137 G N -0.597 108.170 108.800 -0.054 0.000 2.476 137 G HA2 -0.354 3.606 3.960 0.000 0.000 0.218 137 G HA3 -0.354 3.606 3.960 0.000 0.000 0.218 137 G C 1.562 176.440 174.900 -0.037 0.000 1.164 137 G CA 1.217 46.306 45.100 -0.018 0.000 0.768 137 G HN 0.508 nan 8.290 nan 0.000 0.560 138 F N 1.412 121.286 119.950 -0.126 0.000 2.102 138 F HA 0.010 4.538 4.527 0.000 0.000 0.298 138 F C 2.524 178.187 175.800 -0.229 0.000 1.105 138 F CA 1.216 59.136 58.000 -0.134 0.000 1.239 138 F CB -0.194 38.764 39.000 -0.070 0.000 0.991 138 F HN 0.107 nan 8.300 nan 0.000 0.474 139 I N -0.548 119.791 120.570 -0.386 0.000 2.208 139 I HA -0.399 3.772 4.170 0.000 0.000 0.245 139 I C 2.437 178.275 176.117 -0.465 0.000 1.097 139 I CA 1.425 62.372 61.300 -0.589 0.000 1.363 139 I CB -0.821 36.688 38.000 -0.820 0.000 1.051 139 I HN 0.284 nan 8.210 nan 0.000 0.413 140 C N 0.197 119.293 119.300 -0.340 0.000 2.467 140 C HA -0.089 4.371 4.460 0.000 0.000 0.279 140 C C 2.808 177.691 174.990 -0.178 0.000 1.347 140 C CA 0.416 59.323 59.018 -0.184 0.000 1.748 140 C CB -0.749 26.937 27.740 -0.090 0.000 1.977 140 C HN 0.445 nan 8.230 nan 0.000 0.501 141 K N 0.866 121.129 120.400 -0.230 0.000 2.057 141 K HA -0.144 4.176 4.320 0.000 0.000 0.206 141 K C 1.845 178.291 176.600 -0.257 0.000 1.050 141 K CA 1.779 57.943 56.287 -0.205 0.000 0.935 141 K CB -0.221 32.166 32.500 -0.189 0.000 0.715 141 K HN 0.422 nan 8.250 nan 0.000 0.439 142 T N 2.004 116.292 114.554 -0.443 0.000 2.708 142 T HA -0.133 4.218 4.350 0.000 0.000 0.266 142 T C 1.837 176.410 174.700 -0.210 0.000 1.037 142 T CA 1.445 63.298 62.100 -0.411 0.000 1.146 142 T CB -0.197 68.268 68.868 -0.672 0.000 0.865 142 T HN 0.145 nan 8.240 nan 0.000 0.435 143 L N 0.668 121.776 121.223 -0.193 0.000 2.017 143 L HA -0.039 4.301 4.340 0.000 0.000 0.208 143 L C 3.062 179.933 176.870 0.003 0.000 1.073 143 L CA 1.535 56.339 54.840 -0.061 0.000 0.745 143 L CB -1.079 40.954 42.059 -0.044 0.000 0.894 143 L HN 0.376 nan 8.230 nan 0.000 0.432 144 G N -0.495 108.284 108.800 -0.035 0.000 2.421 144 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 144 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 144 G C 1.117 176.011 174.900 -0.011 0.000 1.171 144 G CA 0.919 46.008 45.100 -0.017 0.000 0.775 144 G HN 0.293 nan 8.290 nan 0.000 0.543 145 D N -0.532 119.855 120.400 -0.023 0.000 2.104 145 D HA -0.142 4.498 4.640 0.000 0.000 0.194 145 D C 1.963 178.283 176.300 0.033 0.000 0.994 145 D CA 0.913 54.908 54.000 -0.008 0.000 0.830 145 D CB -0.395 40.390 40.800 -0.025 0.000 0.959 145 D HN 0.367 nan 8.370 nan 0.000 0.452 146 Y N 0.733 120.990 120.300 -0.070 0.000 2.200 146 Y HA -0.107 4.443 4.550 0.001 0.000 0.290 146 Y C 2.381 178.263 175.900 -0.031 0.000 1.137 146 Y CA 1.340 59.410 58.100 -0.050 0.000 1.163 146 Y CB -0.231 38.196 38.460 -0.055 0.000 0.988 146 Y HN -0.109 nan 8.280 nan 0.000 0.518 147 M N -0.196 119.417 119.600 0.022 0.000 2.213 147 M HA -0.247 4.233 4.480 0.000 0.000 0.263 147 M C 2.003 178.249 176.300 -0.090 0.000 1.062 147 M CA 1.697 56.973 55.300 -0.040 0.000 1.105 147 M CB -0.297 32.319 32.600 0.027 0.000 1.385 147 M HN 0.139 nan 8.290 nan 0.000 0.417 148 K N 0.435 120.791 120.400 -0.072 0.000 2.063 148 K HA -0.179 4.141 4.320 0.000 0.000 0.208 148 K C 1.752 178.284 176.600 -0.113 0.000 1.048 148 K CA 1.449 57.692 56.287 -0.073 0.000 0.928 148 K CB -0.192 32.278 32.500 -0.049 0.000 0.713 148 K HN 0.472 nan 8.250 nan 0.000 0.442 149 E N 0.647 120.741 120.200 -0.177 0.000 2.150 149 E HA -0.131 4.219 4.350 0.000 0.000 0.193 149 E C 1.907 178.365 176.600 -0.237 0.000 0.985 149 E CA 0.753 57.026 56.400 -0.211 0.000 0.814 149 E CB -0.015 29.519 29.700 -0.276 0.000 0.752 149 E HN 0.279 nan 8.360 nan 0.000 0.466 150 L N 0.954 122.002 121.223 -0.292 0.000 2.313 150 L HA -0.002 4.338 4.340 0.000 0.000 0.214 150 L C 1.781 178.579 176.870 -0.120 0.000 1.119 150 L CA -0.122 54.585 54.840 -0.221 0.000 0.809 150 L CB -0.616 41.308 42.059 -0.226 0.000 0.933 150 L HN 0.030 nan 8.230 nan 0.000 0.449 151 S N 0.000 115.640 115.700 -0.101 0.000 2.498 151 S HA 0.000 4.470 4.470 0.000 0.000 0.327 151 S CA 0.000 58.162 58.200 -0.063 0.000 1.107 151 S CB 0.000 63.169 63.200 -0.051 0.000 0.593 151 S HN 0.000 nan 8.310 nan 0.000 0.517