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 3ha2_1_A DATA FIRST_RESID 2 DATA SEQUENCE QTLIIVAHPE LARSNTQPFF KAAIENFSNV TWHPLVADFN VEQEQSLLLQ DATA SEQUENCE NDRIILEFPL YWYSAPALLK QWXDTVXTTK FATGHQYALE GKELGIVVST DATA SEQUENCE GDNGNAFQAG AAEKFTISEL XRPFEAFANK TKXXYLPILA VHQFLYLEPD DATA SEQUENCE AQQRLLVAYQ QYATNVG 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.994 176.000 -0.010 0.000 1.003 2 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 2 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 3 T N 1.873 116.421 114.554 -0.010 0.000 2.807 3 T HA 0.632 4.982 4.350 0.000 0.000 0.279 3 T C -0.738 173.968 174.700 0.009 0.000 0.993 3 T CA -0.579 61.507 62.100 -0.023 0.000 0.970 3 T CB 1.220 70.049 68.868 -0.065 0.000 0.950 3 T HN 0.373 nan 8.240 nan 0.000 0.441 4 L N 4.518 125.746 121.223 0.008 0.000 2.305 4 L HA 0.640 4.980 4.340 0.000 0.000 0.284 4 L C -1.155 175.714 176.870 -0.003 0.000 1.013 4 L CA -0.574 54.276 54.840 0.017 0.000 0.819 4 L CB 0.635 42.706 42.059 0.021 0.000 1.227 4 L HN 0.633 nan 8.230 nan 0.000 0.417 5 I N 6.575 127.144 120.570 -0.003 0.000 2.328 5 I HA 0.301 4.471 4.170 0.000 0.000 0.287 5 I C -0.460 175.536 176.117 -0.201 0.000 1.012 5 I CA -0.565 60.694 61.300 -0.069 0.000 1.195 5 I CB 1.102 39.112 38.000 0.017 0.000 1.350 5 I HN 0.381 nan 8.210 nan 0.000 0.464 6 I N 7.686 128.107 120.570 -0.249 0.000 2.308 6 I HA 0.128 4.298 4.170 0.000 0.000 0.293 6 I C 0.200 176.043 176.117 -0.458 0.000 1.078 6 I CA -0.306 60.755 61.300 -0.398 0.000 1.292 6 I CB 0.845 38.465 38.000 -0.633 0.000 1.423 6 I HN 0.179 nan 8.210 nan 0.000 0.493 7 V N 6.908 126.489 119.914 -0.555 0.000 2.320 7 V HA 0.358 4.478 4.120 0.000 0.000 0.265 7 V C 0.956 176.818 176.094 -0.388 0.000 1.048 7 V CA -0.445 61.518 62.300 -0.561 0.000 0.865 7 V CB 0.968 32.234 31.823 -0.928 0.000 1.043 7 V HN 0.837 nan 8.190 nan 0.000 0.474 8 A N 3.526 126.177 122.820 -0.282 0.000 3.159 8 A HA 0.326 4.646 4.320 0.000 0.000 0.301 8 A C 0.175 177.671 177.584 -0.146 0.000 1.271 8 A CA -0.322 51.574 52.037 -0.234 0.000 0.998 8 A CB -0.616 18.213 19.000 -0.285 0.000 1.101 8 A HN 0.921 nan 8.150 nan 0.000 0.610 9 H N 0.746 119.709 119.070 -0.178 0.000 2.690 9 H HA 0.359 4.916 4.556 0.000 0.000 0.314 9 H C -1.777 173.507 175.328 -0.073 0.000 1.069 9 H CA -1.376 54.598 56.048 -0.124 0.000 1.436 9 H CB 1.313 31.026 29.762 -0.082 0.000 1.462 9 H HN 0.171 nan 8.280 nan 0.000 0.511 10 P HA -0.046 nan 4.420 nan 0.000 0.229 10 P C -0.286 177.097 177.300 0.138 0.000 1.160 10 P CA 0.882 63.992 63.100 0.016 0.000 0.777 10 P CB 0.517 32.236 31.700 0.030 0.000 0.814 11 E N -0.750 119.644 120.200 0.324 0.000 3.846 11 E HA 0.132 4.482 4.350 0.000 0.000 0.216 11 E C 0.862 177.623 176.600 0.268 0.000 1.092 11 E CA -0.514 56.053 56.400 0.279 0.000 1.370 11 E CB 0.090 29.932 29.700 0.236 0.000 1.227 11 E HN 0.018 nan 8.360 nan 0.000 0.442 12 L N 1.642 122.987 121.223 0.203 0.000 2.021 12 L HA -0.238 4.102 4.340 0.000 0.000 0.215 12 L C 2.060 178.927 176.870 -0.005 0.000 1.074 12 L CA 2.491 57.352 54.840 0.034 0.000 0.760 12 L CB -0.495 41.599 42.059 0.058 0.000 0.889 12 L HN 0.319 nan 8.230 nan 0.000 0.433 13 A N -1.097 121.744 122.820 0.036 0.000 2.024 13 A HA -0.206 4.114 4.320 0.000 0.000 0.220 13 A C 2.389 179.982 177.584 0.015 0.000 1.164 13 A CA 1.839 53.892 52.037 0.027 0.000 0.643 13 A CB -0.480 18.541 19.000 0.035 0.000 0.806 13 A HN 0.562 nan 8.150 nan 0.000 0.451 14 R N -0.672 119.841 120.500 0.021 0.000 2.206 14 R HA 0.107 4.447 4.340 0.000 0.000 0.198 14 R C 0.985 177.283 176.300 -0.003 0.000 0.986 14 R CA 0.486 56.601 56.100 0.026 0.000 1.029 14 R CB -0.113 30.224 30.300 0.062 0.000 0.966 14 R HN 0.395 nan 8.270 nan 0.000 0.487 15 S N 1.062 116.701 115.700 -0.102 0.000 2.593 15 S HA -0.076 4.394 4.470 0.000 0.000 0.300 15 S C 0.550 175.125 174.600 -0.041 0.000 1.267 15 S CA 0.139 58.213 58.200 -0.210 0.000 1.065 15 S CB 0.246 63.071 63.200 -0.625 0.000 0.807 15 S HN 0.280 nan 8.310 nan 0.000 0.499 16 N N 1.746 120.477 118.700 0.051 0.000 2.392 16 N HA 0.007 4.747 4.740 0.000 0.000 0.177 16 N C 1.757 177.458 175.510 0.319 0.000 1.066 16 N CA 0.843 53.990 53.050 0.161 0.000 0.895 16 N CB 0.186 38.785 38.487 0.187 0.000 0.988 16 N HN 0.822 nan 8.380 nan 0.000 0.457 17 T N -1.842 112.850 114.554 0.229 0.000 2.939 17 T HA 0.023 4.373 4.350 0.000 0.000 0.254 17 T C 1.759 176.640 174.700 0.302 0.000 1.041 17 T CA 0.414 62.683 62.100 0.283 0.000 1.142 17 T CB -0.012 68.913 68.868 0.094 0.000 0.874 17 T HN -0.116 nan 8.240 nan 0.000 0.452 18 Q N 1.632 121.508 119.800 0.127 0.000 2.124 18 Q HA 0.036 4.376 4.340 0.000 0.000 0.202 18 Q C -0.273 175.818 176.000 0.151 0.000 0.977 18 Q CA 1.469 57.377 55.803 0.175 0.000 0.850 18 Q CB -1.755 27.056 28.738 0.123 0.000 0.901 18 Q HN 0.476 nan 8.270 nan 0.000 0.429 19 P HA -0.135 nan 4.420 nan 0.000 0.218 19 P C 1.007 178.200 177.300 -0.177 0.000 1.148 19 P CA 1.025 64.046 63.100 -0.131 0.000 0.822 19 P CB -0.251 31.338 31.700 -0.186 0.000 0.784 20 F N -2.039 117.851 119.950 -0.099 0.000 2.134 20 F HA -0.125 4.402 4.527 0.000 0.000 0.299 20 F C 2.075 177.665 175.800 -0.350 0.000 1.097 20 F CA 1.359 59.237 58.000 -0.203 0.000 1.264 20 F CB -1.104 37.738 39.000 -0.263 0.000 1.001 20 F HN -0.150 nan 8.300 nan 0.000 0.479 21 F N 0.154 120.003 119.950 -0.168 0.000 2.163 21 F HA -0.105 4.422 4.527 0.000 0.000 0.297 21 F C 2.407 178.087 175.800 -0.199 0.000 1.094 21 F CA 1.254 59.082 58.000 -0.286 0.000 1.290 21 F CB -0.576 38.142 39.000 -0.469 0.000 1.017 21 F HN -0.205 nan 8.300 nan 0.000 0.483 22 K N 0.802 120.900 120.400 -0.504 0.000 2.026 22 K HA -0.178 4.142 4.320 0.000 0.000 0.208 22 K C 2.258 178.594 176.600 -0.440 0.000 1.048 22 K CA 1.322 56.958 56.287 -1.084 0.000 0.929 22 K CB -0.365 31.228 32.500 -1.513 0.000 0.713 22 K HN 0.201 nan 8.250 nan 0.000 0.439 23 A N 0.933 123.574 122.820 -0.299 0.000 1.972 23 A HA -0.100 4.220 4.320 0.000 0.000 0.219 23 A C 2.244 179.779 177.584 -0.081 0.000 1.169 23 A CA 1.823 53.747 52.037 -0.188 0.000 0.635 23 A CB -0.644 18.245 19.000 -0.185 0.000 0.810 23 A HN 0.507 nan 8.150 nan 0.000 0.446 24 A N -0.017 122.801 122.820 -0.003 0.000 2.015 24 A HA 0.100 4.420 4.320 0.000 0.000 0.219 24 A C 1.684 179.414 177.584 0.243 0.000 1.163 24 A CA 1.444 53.555 52.037 0.123 0.000 0.646 24 A CB -0.526 18.584 19.000 0.184 0.000 0.806 24 A HN 1.024 nan 8.150 nan 0.000 0.448 25 I N -4.251 116.467 120.570 0.248 0.000 4.025 25 I HA 0.322 4.492 4.170 0.000 0.000 0.336 25 I C 1.045 177.278 176.117 0.193 0.000 1.390 25 I CA 0.133 61.665 61.300 0.387 0.000 1.099 25 I CB -0.019 38.200 38.000 0.365 0.000 1.049 25 I HN 0.081 nan 8.210 nan 0.000 0.394 26 E N 1.739 121.944 120.200 0.008 0.000 2.209 26 E HA -0.188 4.163 4.350 0.000 0.000 0.196 26 E C 1.053 177.596 176.600 -0.095 0.000 0.993 26 E CA 1.556 57.920 56.400 -0.060 0.000 0.819 26 E CB -0.236 29.396 29.700 -0.114 0.000 0.745 26 E HN 0.734 nan 8.360 nan 0.000 0.477 27 N N -0.815 117.744 118.700 -0.235 0.000 2.353 27 N HA 0.035 4.775 4.740 0.000 0.000 0.185 27 N C -0.650 174.622 175.510 -0.397 0.000 1.098 27 N CA -0.220 52.621 53.050 -0.349 0.000 0.872 27 N CB 0.393 38.603 38.487 -0.462 0.000 0.970 27 N HN -0.046 nan 8.380 nan 0.000 0.467 28 F N 1.032 120.987 119.950 0.007 0.000 2.375 28 F HA 0.189 4.716 4.527 0.000 0.000 0.362 28 F C 1.567 177.379 175.800 0.019 0.000 1.129 28 F CA -1.058 56.948 58.000 0.010 0.000 1.154 28 F CB 0.902 39.906 39.000 0.006 0.000 1.205 28 F HN 0.010 nan 8.300 nan 0.000 0.513 29 S N 0.926 116.714 115.700 0.148 0.000 2.481 29 S HA -0.186 4.284 4.470 0.000 0.000 0.231 29 S C 1.531 176.193 174.600 0.104 0.000 0.996 29 S CA 1.001 59.260 58.200 0.099 0.000 0.942 29 S CB -0.430 62.805 63.200 0.059 0.000 0.768 29 S HN 0.704 nan 8.310 nan 0.000 0.520 30 N N 1.271 120.043 118.700 0.119 0.000 2.398 30 N HA 0.035 4.776 4.740 0.000 0.000 0.188 30 N C -0.091 175.464 175.510 0.076 0.000 1.122 30 N CA 0.069 53.167 53.050 0.080 0.000 0.866 30 N CB -0.280 38.240 38.487 0.055 0.000 0.970 30 N HN 0.348 nan 8.380 nan 0.000 0.462 31 V N 1.284 121.269 119.914 0.119 0.000 2.394 31 V HA 0.269 4.389 4.120 0.000 0.000 0.282 31 V C -0.053 176.135 176.094 0.157 0.000 1.031 31 V CA -0.477 61.894 62.300 0.118 0.000 0.881 31 V CB 1.329 33.238 31.823 0.145 0.000 0.982 31 V HN 0.083 nan 8.190 nan 0.000 0.451 32 T N 5.579 120.219 114.554 0.143 0.000 2.770 32 T HA 0.211 4.561 4.350 0.000 0.000 0.297 32 T C -0.445 174.399 174.700 0.240 0.000 0.997 32 T CA -0.211 61.992 62.100 0.171 0.000 0.949 32 T CB 0.434 69.362 68.868 0.101 0.000 0.941 32 T HN 0.731 nan 8.240 nan 0.000 0.457 33 W N 5.615 126.976 121.300 0.102 0.000 2.387 33 W HA 0.257 4.917 4.660 0.000 0.000 0.310 33 W C -0.942 175.656 176.519 0.131 0.000 1.181 33 W CA -0.271 57.138 57.345 0.107 0.000 1.333 33 W CB 0.133 29.651 29.460 0.097 0.000 1.286 33 W HN 0.689 nan 8.180 nan 0.000 0.455 34 H N 7.864 126.735 119.070 -0.330 0.000 2.736 34 H HA 0.398 4.954 4.556 0.000 0.000 0.271 34 H C -2.341 172.748 175.328 -0.397 0.000 1.184 34 H CA -2.218 53.681 56.048 -0.248 0.000 1.378 34 H CB 0.908 30.584 29.762 -0.144 0.000 1.428 34 H HN 0.048 nan 8.280 nan 0.000 0.500 35 P HA -0.065 nan 4.420 nan 0.000 0.267 35 P C -0.593 176.361 177.300 -0.576 0.000 1.205 35 P CA -0.382 62.411 63.100 -0.512 0.000 0.765 35 P CB 0.564 32.117 31.700 -0.244 0.000 0.828 36 L N 6.295 127.256 121.223 -0.437 0.000 2.315 36 L HA 0.249 4.589 4.340 0.000 0.000 0.283 36 L C -0.270 176.522 176.870 -0.130 0.000 1.089 36 L CA -0.253 54.386 54.840 -0.334 0.000 0.833 36 L CB 0.014 41.827 42.059 -0.411 0.000 1.170 36 L HN 0.167 nan 8.230 nan 0.000 0.442 37 V N 3.078 122.986 119.914 -0.010 0.000 2.713 37 V HA 0.742 4.862 4.120 0.000 0.000 0.307 37 V C 1.183 177.389 176.094 0.186 0.000 1.052 37 V CA -0.073 62.267 62.300 0.066 0.000 0.967 37 V CB 0.860 32.711 31.823 0.046 0.000 1.019 37 V HN 0.870 nan 8.190 nan 0.000 0.459 38 A N 1.986 124.875 122.820 0.115 0.000 2.024 38 A HA -0.106 4.214 4.320 0.000 0.000 0.220 38 A C 1.275 178.875 177.584 0.027 0.000 1.164 38 A CA 1.709 53.808 52.037 0.104 0.000 0.643 38 A CB -0.714 18.317 19.000 0.052 0.000 0.806 38 A HN 1.142 nan 8.150 nan 0.000 0.451 39 D N -0.102 120.305 120.400 0.011 0.000 2.895 39 D HA 0.224 4.865 4.640 0.000 0.000 0.258 39 D C 0.138 176.397 176.300 -0.068 0.000 1.311 39 D CA -0.845 53.100 54.000 -0.091 0.000 0.843 39 D CB -1.280 39.491 40.800 -0.048 0.000 1.055 39 D HN 0.387 nan 8.370 nan 0.000 0.486 40 F N 0.356 120.342 119.950 0.060 0.000 2.589 40 F HA 0.285 4.812 4.527 0.000 0.000 0.352 40 F C 0.238 176.082 175.800 0.073 0.000 1.168 40 F CA -1.059 56.999 58.000 0.097 0.000 1.353 40 F CB 0.100 39.211 39.000 0.185 0.000 1.116 40 F HN -0.113 nan 8.300 nan 0.000 0.608 41 N N 1.728 120.605 118.700 0.295 0.000 2.392 41 N HA 0.332 5.072 4.740 0.000 0.000 0.283 41 N C 0.310 175.941 175.510 0.203 0.000 1.003 41 N CA -0.762 52.373 53.050 0.142 0.000 0.892 41 N CB 1.821 40.363 38.487 0.092 0.000 1.193 41 N HN 0.552 nan 8.380 nan 0.000 0.487 42 V N 3.004 122.989 119.914 0.118 0.000 2.287 42 V HA -0.220 3.901 4.120 0.000 0.000 0.248 42 V C 2.142 178.195 176.094 -0.069 0.000 1.053 42 V CA 1.987 64.312 62.300 0.040 0.000 1.027 42 V CB -0.723 31.081 31.823 -0.032 0.000 0.646 42 V HN 0.829 nan 8.190 nan 0.000 0.447 43 E N -0.110 120.058 120.200 -0.054 0.000 2.058 43 E HA -0.350 4.000 4.350 0.000 0.000 0.194 43 E C 2.244 178.816 176.600 -0.047 0.000 0.997 43 E CA 1.870 58.227 56.400 -0.073 0.000 0.801 43 E CB -0.098 29.580 29.700 -0.037 0.000 0.746 43 E HN 0.629 nan 8.360 nan 0.000 0.450 44 Q N 0.668 120.474 119.800 0.010 0.000 2.084 44 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 44 Q C 1.872 177.883 176.000 0.018 0.000 0.978 44 Q CA 1.857 57.678 55.803 0.031 0.000 0.844 44 Q CB -0.060 28.725 28.738 0.079 0.000 0.898 44 Q HN 0.246 nan 8.270 nan 0.000 0.426 45 E N 0.405 120.637 120.200 0.053 0.000 2.077 45 E HA -0.201 4.149 4.350 0.000 0.000 0.193 45 E C 2.066 178.628 176.600 -0.063 0.000 0.989 45 E CA 1.363 57.801 56.400 0.063 0.000 0.800 45 E CB -0.217 29.562 29.700 0.132 0.000 0.746 45 E HN 0.613 nan 8.360 nan 0.000 0.452 46 Q N 0.394 120.059 119.800 -0.226 0.000 2.084 46 Q HA -0.113 4.228 4.340 0.000 0.000 0.202 46 Q C 2.330 178.287 176.000 -0.072 0.000 0.978 46 Q CA 1.432 57.000 55.803 -0.392 0.000 0.844 46 Q CB -0.175 28.075 28.738 -0.815 0.000 0.898 46 Q HN 0.092 nan 8.270 nan 0.000 0.426 47 S N 0.490 116.163 115.700 -0.044 0.000 2.359 47 S HA -0.132 4.338 4.470 0.000 0.000 0.224 47 S C 1.887 176.506 174.600 0.031 0.000 1.035 47 S CA 0.954 59.164 58.200 0.017 0.000 1.018 47 S CB -0.182 63.021 63.200 0.006 0.000 0.876 47 S HN 0.296 nan 8.310 nan 0.000 0.448 48 L N 0.839 122.061 121.223 -0.002 0.000 2.046 48 L HA -0.097 4.244 4.340 0.000 0.000 0.208 48 L C 2.458 179.357 176.870 0.048 0.000 1.077 48 L CA 1.076 55.904 54.840 -0.019 0.000 0.747 48 L CB -0.577 41.396 42.059 -0.143 0.000 0.896 48 L HN 0.345 nan 8.230 nan 0.000 0.432 49 L N -0.512 120.777 121.223 0.110 0.000 2.012 49 L HA -0.262 4.078 4.340 0.000 0.000 0.210 49 L C 2.502 179.473 176.870 0.167 0.000 1.073 49 L CA 1.318 56.269 54.840 0.185 0.000 0.748 49 L CB -0.499 41.740 42.059 0.299 0.000 0.891 49 L HN 0.260 nan 8.230 nan 0.000 0.431 50 L N -0.828 120.507 121.223 0.186 0.000 2.191 50 L HA -0.223 4.117 4.340 0.000 0.000 0.212 50 L C 2.318 179.237 176.870 0.082 0.000 1.103 50 L CA 1.142 56.068 54.840 0.142 0.000 0.769 50 L CB -0.350 41.806 42.059 0.162 0.000 0.908 50 L HN 0.385 nan 8.230 nan 0.000 0.438 51 Q N -0.778 119.063 119.800 0.069 0.000 2.403 51 Q HA 0.099 4.439 4.340 0.000 0.000 0.203 51 Q C -0.028 175.995 176.000 0.039 0.000 0.932 51 Q CA 0.105 55.935 55.803 0.045 0.000 0.945 51 Q CB 0.373 29.132 28.738 0.035 0.000 1.045 51 Q HN 0.487 nan 8.270 nan 0.000 0.511 52 N N -0.172 118.555 118.700 0.046 0.000 2.292 52 N HA 0.134 4.874 4.740 0.000 0.000 0.303 52 N C -0.473 175.057 175.510 0.033 0.000 1.140 52 N CA -0.321 52.750 53.050 0.035 0.000 0.788 52 N CB 1.675 40.184 38.487 0.036 0.000 1.361 52 N HN -0.031 nan 8.380 nan 0.000 0.489 53 D N 0.100 120.509 120.400 0.014 0.000 2.379 53 D HA 0.011 4.651 4.640 0.000 0.000 0.218 53 D C 0.410 176.708 176.300 -0.005 0.000 1.006 53 D CA 0.749 54.752 54.000 0.004 0.000 0.893 53 D CB 1.369 42.163 40.800 -0.010 0.000 1.019 53 D HN 0.350 nan 8.370 nan 0.000 0.503 54 R N 1.175 121.663 120.500 -0.020 0.000 2.480 54 R HA 0.357 4.697 4.340 0.000 0.000 0.306 54 R C -1.345 174.942 176.300 -0.022 0.000 0.958 54 R CA -0.446 55.627 56.100 -0.045 0.000 0.861 54 R CB 1.176 31.409 30.300 -0.111 0.000 1.171 54 R HN -0.214 nan 8.270 nan 0.000 0.445 55 I N 6.743 127.319 120.570 0.009 0.000 2.382 55 I HA 0.365 4.535 4.170 0.000 0.000 0.286 55 I C -0.086 176.040 176.117 0.015 0.000 1.002 55 I CA -0.797 60.531 61.300 0.046 0.000 1.135 55 I CB 1.371 39.456 38.000 0.143 0.000 1.288 55 I HN 0.621 nan 8.210 nan 0.000 0.448 56 I N 6.523 127.083 120.570 -0.016 0.000 2.378 56 I HA 0.375 4.545 4.170 0.000 0.000 0.291 56 I C -0.340 175.743 176.117 -0.057 0.000 0.992 56 I CA -0.580 60.709 61.300 -0.017 0.000 1.154 56 I CB 1.845 39.848 38.000 0.006 0.000 1.315 56 I HN 0.271 nan 8.210 nan 0.000 0.448 57 L N 6.413 127.597 121.223 -0.063 0.000 2.272 57 L HA 0.484 4.825 4.340 0.000 0.000 0.289 57 L C -0.115 176.715 176.870 -0.066 0.000 1.032 57 L CA -0.357 54.425 54.840 -0.096 0.000 0.810 57 L CB 1.174 43.169 42.059 -0.107 0.000 1.205 57 L HN 0.601 nan 8.230 nan 0.000 0.422 58 E N 4.953 125.088 120.200 -0.108 0.000 2.145 58 E HA 0.570 4.920 4.350 0.000 0.000 0.262 58 E C -1.498 175.001 176.600 -0.169 0.000 0.883 58 E CA -0.545 55.712 56.400 -0.238 0.000 0.748 58 E CB 0.961 30.519 29.700 -0.237 0.000 1.140 58 E HN 0.413 nan 8.360 nan 0.000 0.417 59 F N 2.150 121.904 119.950 -0.327 0.000 2.693 59 F HA 0.667 5.194 4.527 0.000 0.000 0.309 59 F C -2.958 172.644 175.800 -0.330 0.000 1.129 59 F CA -2.669 55.131 58.000 -0.334 0.000 0.948 59 F CB 0.909 39.705 39.000 -0.340 0.000 1.315 59 F HN 0.096 nan 8.300 nan 0.000 0.447 60 P HA 0.281 nan 4.420 nan 0.000 0.282 60 P C -1.067 176.163 177.300 -0.118 0.000 1.249 60 P CA -0.250 62.715 63.100 -0.225 0.000 0.806 60 P CB 2.115 33.655 31.700 -0.267 0.000 0.984 61 L N 4.232 125.448 121.223 -0.012 0.000 2.315 61 L HA 0.254 4.594 4.340 0.000 0.000 0.283 61 L C -0.931 176.076 176.870 0.228 0.000 1.089 61 L CA 0.016 54.922 54.840 0.109 0.000 0.833 61 L CB -0.807 41.275 42.059 0.038 0.000 1.170 61 L HN 0.211 nan 8.230 nan 0.000 0.442 62 Y N 4.655 124.947 120.300 -0.013 0.000 2.328 62 Y HA 0.231 4.781 4.550 0.000 0.000 0.333 62 Y C -0.568 175.329 175.900 -0.005 0.000 0.958 62 Y CA -1.690 56.344 58.100 -0.111 0.000 1.167 62 Y CB 0.615 39.051 38.460 -0.040 0.000 1.151 62 Y HN 0.663 nan 8.280 nan 0.000 0.470 63 W N 5.018 126.313 121.300 -0.008 0.000 6.840 63 W HA -0.300 4.360 4.660 0.000 0.000 0.413 63 W C -0.167 176.414 176.519 0.104 0.000 1.605 63 W CA 0.685 57.989 57.345 -0.068 0.000 1.122 63 W CB -2.067 27.448 29.460 0.093 0.000 2.811 63 W HN 0.784 nan 8.180 nan 0.000 1.578 64 Y N -2.479 118.046 120.300 0.374 0.000 4.668 64 Y HA -0.356 4.194 4.550 0.000 0.000 0.234 64 Y C 0.927 176.986 175.900 0.267 0.000 1.056 64 Y CA 1.124 59.420 58.100 0.326 0.000 2.025 64 Y CB -2.062 36.605 38.460 0.344 0.000 1.613 64 Y HN 0.272 nan 8.280 nan 0.000 0.653 65 S N -1.980 113.921 115.700 0.334 0.000 2.688 65 S HA 0.917 5.387 4.470 0.000 0.000 0.275 65 S C -0.168 174.542 174.600 0.184 0.000 1.175 65 S CA -0.971 57.387 58.200 0.264 0.000 0.818 65 S CB 1.479 64.792 63.200 0.188 0.000 1.157 65 S HN 0.968 nan 8.310 nan 0.000 0.482 66 A N 1.315 124.133 122.820 -0.003 0.000 2.425 66 A HA 0.637 4.957 4.320 0.000 0.000 0.242 66 A C -2.490 174.971 177.584 -0.205 0.000 1.077 66 A CA -0.975 50.823 52.037 -0.398 0.000 0.781 66 A CB -1.226 17.340 19.000 -0.723 0.000 1.020 66 A HN 0.616 nan 8.150 nan 0.000 0.494 67 P HA 0.178 nan 4.420 nan 0.000 0.269 67 P C 0.826 178.077 177.300 -0.082 0.000 1.217 67 P CA 0.611 63.598 63.100 -0.188 0.000 0.783 67 P CB 0.571 32.046 31.700 -0.375 0.000 0.898 68 A N 1.875 124.710 122.820 0.025 0.000 1.940 68 A HA -0.190 4.131 4.320 0.000 0.000 0.219 68 A C 1.905 179.508 177.584 0.032 0.000 1.176 68 A CA 1.517 53.576 52.037 0.038 0.000 0.631 68 A CB -1.449 17.595 19.000 0.073 0.000 0.814 68 A HN 0.541 nan 8.150 nan 0.000 0.446 69 L N -0.921 120.316 121.223 0.023 0.000 2.083 69 L HA -0.098 4.242 4.340 0.000 0.000 0.209 69 L C 2.208 179.089 176.870 0.019 0.000 1.083 69 L CA 1.807 56.683 54.840 0.060 0.000 0.752 69 L CB -0.576 41.510 42.059 0.044 0.000 0.899 69 L HN 0.378 nan 8.230 nan 0.000 0.433 70 L N -0.542 120.622 121.223 -0.098 0.000 2.093 70 L HA -0.167 4.173 4.340 0.000 0.000 0.208 70 L C 2.479 179.349 176.870 0.000 0.000 1.085 70 L CA 1.796 56.551 54.840 -0.141 0.000 0.755 70 L CB -0.745 41.123 42.059 -0.318 0.000 0.904 70 L HN 0.227 nan 8.230 nan 0.000 0.435 71 K N -0.596 119.790 120.400 -0.024 0.000 2.097 71 K HA -0.221 4.099 4.320 0.000 0.000 0.205 71 K C 2.214 178.848 176.600 0.057 0.000 1.050 71 K CA 1.531 57.813 56.287 -0.007 0.000 0.938 71 K CB -0.299 32.184 32.500 -0.028 0.000 0.718 71 K HN 0.363 nan 8.250 nan 0.000 0.442 72 Q N -0.463 119.405 119.800 0.113 0.000 2.084 72 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 72 Q C 0.236 176.408 176.000 0.286 0.000 0.978 72 Q CA 1.405 57.328 55.803 0.201 0.000 0.844 72 Q CB -0.297 28.602 28.738 0.268 0.000 0.898 72 Q HN 0.435 nan 8.270 nan 0.000 0.426 76 T N 0.334 114.885 114.554 -0.005 0.000 3.038 76 T HA 0.256 4.606 4.350 0.000 0.000 0.244 76 T C 1.201 175.852 174.700 -0.081 0.000 1.016 76 T CA 0.298 62.409 62.100 0.018 0.000 1.098 76 T CB 1.070 70.036 68.868 0.163 0.000 0.954 76 T HN -0.128 nan 8.240 nan 0.000 0.469 80 T N 0.694 115.246 114.554 -0.004 0.000 2.665 80 T HA -0.121 4.229 4.350 0.000 0.000 0.268 80 T C 1.784 176.441 174.700 -0.072 0.000 1.035 80 T CA 1.852 63.919 62.100 -0.056 0.000 1.151 80 T CB -0.399 68.443 68.868 -0.044 0.000 0.862 80 T HN 0.698 nan 8.240 nan 0.000 0.438 81 K N -0.372 120.026 120.400 -0.004 0.000 2.103 81 K HA -0.108 4.212 4.320 0.000 0.000 0.207 81 K C 2.069 178.697 176.600 0.046 0.000 1.048 81 K CA 1.286 57.587 56.287 0.024 0.000 0.930 81 K CB -0.204 32.329 32.500 0.055 0.000 0.716 81 K HN 0.363 nan 8.250 nan 0.000 0.444 82 F N 0.283 120.179 119.950 -0.091 0.000 2.188 82 F HA 0.127 4.654 4.527 0.000 0.000 0.289 82 F C 1.944 177.668 175.800 -0.128 0.000 1.082 82 F CA 1.198 59.148 58.000 -0.084 0.000 1.282 82 F CB -0.298 38.659 39.000 -0.071 0.000 1.060 82 F HN -0.010 nan 8.300 nan 0.000 0.493 83 A N -0.734 122.004 122.820 -0.137 0.000 2.021 83 A HA 0.158 4.479 4.320 0.000 0.000 0.216 83 A C 1.445 178.701 177.584 -0.547 0.000 1.163 83 A CA 1.584 53.449 52.037 -0.286 0.000 0.676 83 A CB -0.959 18.028 19.000 -0.021 0.000 0.818 83 A HN 0.520 nan 8.150 nan 0.000 0.453 84 T N -5.650 108.522 114.554 -0.636 0.000 1.796 84 T HA 0.553 4.903 4.350 0.000 0.000 0.177 84 T C 1.474 175.652 174.700 -0.871 0.000 0.689 84 T CA 0.861 62.204 62.100 -1.263 0.000 1.180 84 T CB -0.304 68.098 68.868 -0.777 0.000 3.041 84 T HN 1.762 nan 8.240 nan 0.000 0.426 85 G N 1.738 110.237 108.800 -0.501 0.000 2.622 85 G HA2 -0.311 3.649 3.960 0.000 0.000 0.307 85 G HA3 -0.311 3.649 3.960 0.000 0.000 0.307 85 G C 0.370 175.101 174.900 -0.282 0.000 1.226 85 G CA 1.045 45.986 45.100 -0.265 0.000 0.997 85 G HN 1.084 nan 8.290 nan 0.000 0.551 86 H N 0.418 119.489 119.070 0.002 0.000 2.542 86 H HA 0.441 4.997 4.556 0.000 0.000 0.283 86 H C 1.927 177.293 175.328 0.064 0.000 1.059 86 H CA 0.839 56.926 56.048 0.065 0.000 1.162 86 H CB 1.009 30.793 29.762 0.036 0.000 1.539 86 H HN 0.497 nan 8.280 nan 0.000 0.543 87 Q N -0.515 119.329 119.800 0.074 0.000 2.548 87 Q HA 0.021 4.361 4.340 0.000 0.000 0.230 87 Q C -0.345 175.666 176.000 0.019 0.000 0.899 87 Q CA -0.036 55.777 55.803 0.016 0.000 0.936 87 Q CB 0.601 29.303 28.738 -0.061 0.000 1.114 87 Q HN 0.382 nan 8.270 nan 0.000 0.606 88 Y N 0.126 120.321 120.300 -0.175 0.000 2.980 88 Y HA -0.329 4.221 4.550 0.000 0.000 0.199 88 Y C 0.962 176.702 175.900 -0.266 0.000 1.319 88 Y CA 0.167 58.140 58.100 -0.212 0.000 0.877 88 Y CB -1.453 36.913 38.460 -0.156 0.000 1.259 88 Y HN 0.356 nan 8.280 nan 0.000 0.437 89 A N 0.324 122.907 122.820 -0.394 0.000 2.024 89 A HA -0.130 4.190 4.320 0.000 0.000 0.220 89 A C 1.856 179.266 177.584 -0.289 0.000 1.164 89 A CA 1.774 53.515 52.037 -0.493 0.000 0.643 89 A CB -0.272 17.956 19.000 -1.287 0.000 0.806 89 A HN 0.670 nan 8.150 nan 0.000 0.451 90 L N -0.485 120.602 121.223 -0.228 0.000 2.592 90 L HA 0.125 4.465 4.340 0.000 0.000 0.227 90 L C 0.899 177.751 176.870 -0.031 0.000 1.127 90 L CA -0.251 54.539 54.840 -0.082 0.000 0.884 90 L CB -0.305 41.734 42.059 -0.034 0.000 1.065 90 L HN 0.430 nan 8.230 nan 0.000 0.457 91 E N 1.132 121.317 120.200 -0.025 0.000 2.480 91 E HA 0.107 4.458 4.350 0.000 0.000 0.258 91 E C 1.225 177.813 176.600 -0.019 0.000 0.984 91 E CA 0.860 57.251 56.400 -0.016 0.000 0.930 91 E CB 0.326 30.011 29.700 -0.025 0.000 0.936 91 E HN 0.332 nan 8.360 nan 0.000 0.466 92 G N 3.959 112.750 108.800 -0.015 0.000 2.225 92 G HA2 -0.308 3.652 3.960 0.000 0.000 0.254 92 G HA3 -0.308 3.652 3.960 0.000 0.000 0.254 92 G C 0.080 174.980 174.900 0.001 0.000 0.988 92 G CA 0.419 45.513 45.100 -0.010 0.000 0.625 92 G HN 0.544 nan 8.290 nan 0.000 0.527 93 K N 0.873 121.280 120.400 0.012 0.000 2.168 93 K HA 0.494 4.815 4.320 0.000 0.000 0.258 93 K C 0.172 176.793 176.600 0.035 0.000 1.010 93 K CA -0.159 56.143 56.287 0.025 0.000 0.929 93 K CB 0.810 33.337 32.500 0.046 0.000 0.998 93 K HN 0.390 nan 8.250 nan 0.000 0.479 94 E N 1.186 121.398 120.200 0.021 0.000 2.231 94 E HA 0.226 4.576 4.350 0.000 0.000 0.277 94 E C -1.181 175.443 176.600 0.041 0.000 0.999 94 E CA -0.790 55.618 56.400 0.013 0.000 0.827 94 E CB 1.212 30.880 29.700 -0.054 0.000 1.101 94 E HN 0.137 nan 8.360 nan 0.000 0.393 95 L N 2.227 123.504 121.223 0.090 0.000 2.305 95 L HA 0.604 4.945 4.340 0.000 0.000 0.284 95 L C -0.332 176.550 176.870 0.020 0.000 1.013 95 L CA -0.044 54.881 54.840 0.141 0.000 0.819 95 L CB 1.393 43.654 42.059 0.338 0.000 1.227 95 L HN 0.551 nan 8.230 nan 0.000 0.417 96 G N 5.342 114.127 108.800 -0.025 0.000 2.498 96 G HA2 0.705 4.665 3.960 0.000 0.000 0.312 96 G HA3 0.705 4.665 3.960 0.000 0.000 0.312 96 G C -1.424 173.504 174.900 0.046 0.000 1.230 96 G CA -0.502 44.582 45.100 -0.026 0.000 0.968 96 G HN 0.414 nan 8.290 nan 0.000 0.481 97 I N 1.180 121.794 120.570 0.073 0.000 2.478 97 I HA 0.267 4.437 4.170 0.000 0.000 0.287 97 I C -0.611 175.372 176.117 -0.223 0.000 1.042 97 I CA -0.814 60.412 61.300 -0.124 0.000 1.067 97 I CB 1.668 39.558 38.000 -0.184 0.000 1.233 97 I HN 0.095 nan 8.210 nan 0.000 0.431 98 V N 6.938 126.662 119.914 -0.315 0.000 2.275 98 V HA 0.322 4.442 4.120 0.000 0.000 0.272 98 V C -0.051 175.626 176.094 -0.696 0.000 1.028 98 V CA -0.701 61.349 62.300 -0.416 0.000 0.810 98 V CB 2.124 33.826 31.823 -0.203 0.000 1.043 98 V HN 0.501 nan 8.190 nan 0.000 0.453 99 V N 6.082 125.562 119.914 -0.725 0.000 2.384 99 V HA 0.723 4.843 4.120 0.000 0.000 0.287 99 V C 0.283 176.016 176.094 -0.601 0.000 1.020 99 V CA -0.060 61.712 62.300 -0.880 0.000 0.850 99 V CB 2.204 33.530 31.823 -0.829 0.000 0.987 99 V HN 0.927 nan 8.190 nan 0.000 0.436 100 S N 4.403 119.799 115.700 -0.508 0.000 2.549 100 S HA 0.860 5.330 4.470 0.000 0.000 0.297 100 S C -0.200 174.280 174.600 -0.201 0.000 1.115 100 S CA -0.112 57.884 58.200 -0.339 0.000 1.059 100 S CB 1.755 64.779 63.200 -0.294 0.000 1.046 100 S HN 1.254 nan 8.310 nan 0.000 0.506 101 T N -1.660 112.830 114.554 -0.107 0.000 2.906 101 T HA 0.670 5.020 4.350 0.000 0.000 0.295 101 T C 0.763 175.536 174.700 0.122 0.000 1.061 101 T CA -0.430 61.700 62.100 0.049 0.000 1.000 101 T CB 1.286 70.269 68.868 0.192 0.000 1.103 101 T HN 0.831 nan 8.240 nan 0.000 0.486 102 G N 0.694 109.561 108.800 0.112 0.000 2.985 102 G HA2 0.219 4.179 3.960 0.000 0.000 0.209 102 G HA3 0.219 4.179 3.960 0.000 0.000 0.209 102 G C -0.048 174.911 174.900 0.098 0.000 1.165 102 G CA -0.235 44.919 45.100 0.090 0.000 0.776 102 G HN 0.776 nan 8.290 nan 0.000 0.541 103 D N 0.466 120.978 120.400 0.188 0.000 2.229 103 D HA 0.105 4.745 4.640 0.000 0.000 0.249 103 D C -0.204 176.213 176.300 0.195 0.000 1.027 103 D CA -0.545 53.551 54.000 0.161 0.000 0.923 103 D CB 1.127 42.036 40.800 0.181 0.000 1.174 103 D HN -0.064 nan 8.370 nan 0.000 0.443 104 N N 0.334 119.062 118.700 0.047 0.000 2.407 104 N HA -0.054 4.687 4.740 0.000 0.000 0.250 104 N C 1.264 176.710 175.510 -0.106 0.000 1.236 104 N CA 0.097 53.143 53.050 -0.006 0.000 0.879 104 N CB 1.209 39.670 38.487 -0.043 0.000 1.088 104 N HN 0.506 nan 8.380 nan 0.000 0.450 105 G N 3.132 111.713 108.800 -0.365 0.000 2.462 105 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 105 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 105 G C 1.208 176.016 174.900 -0.154 0.000 1.121 105 G CA 0.359 45.010 45.100 -0.749 0.000 0.758 105 G HN 0.643 nan 8.290 nan 0.000 0.559 106 N N 0.965 119.607 118.700 -0.096 0.000 2.512 106 N HA 0.023 4.764 4.740 0.000 0.000 0.183 106 N C 2.208 177.674 175.510 -0.073 0.000 1.073 106 N CA 0.803 53.824 53.050 -0.048 0.000 0.911 106 N CB -0.079 38.384 38.487 -0.040 0.000 0.964 106 N HN 0.344 nan 8.380 nan 0.000 0.447 107 A N -0.143 122.585 122.820 -0.155 0.000 2.066 107 A HA 0.040 4.361 4.320 0.000 0.000 0.218 107 A C 0.433 177.808 177.584 -0.350 0.000 1.157 107 A CA 0.370 52.226 52.037 -0.302 0.000 0.670 107 A CB -0.339 18.378 19.000 -0.472 0.000 0.804 107 A HN 0.117 nan 8.150 nan 0.000 0.453 108 F N 1.149 121.098 119.950 -0.001 0.000 2.509 108 F HA 0.399 4.926 4.527 0.000 0.000 0.344 108 F C 0.589 176.415 175.800 0.043 0.000 1.197 108 F CA -0.063 57.973 58.000 0.060 0.000 1.294 108 F CB -0.007 39.064 39.000 0.119 0.000 1.643 108 F HN 0.442 nan 8.300 nan 0.000 0.596 109 Q N 0.067 119.927 119.800 0.100 0.000 2.702 109 Q HA 0.713 5.053 4.340 0.000 0.000 0.289 109 Q C -1.394 174.589 176.000 -0.028 0.000 0.923 109 Q CA -1.484 54.358 55.803 0.065 0.000 0.787 109 Q CB 1.353 30.122 28.738 0.051 0.000 1.476 109 Q HN 0.223 nan 8.270 nan 0.000 0.402 110 A N 0.341 123.148 122.820 -0.023 0.000 2.540 110 A HA 0.456 4.776 4.320 0.000 0.000 0.239 110 A C 1.366 178.907 177.584 -0.072 0.000 1.061 110 A CA 1.293 53.287 52.037 -0.071 0.000 0.758 110 A CB -0.996 17.991 19.000 -0.022 0.000 0.991 110 A HN 1.879 nan 8.150 nan 0.000 0.502 111 G N 0.563 109.301 108.800 -0.103 0.000 2.225 111 G HA2 0.111 4.071 3.960 0.000 0.000 0.254 111 G HA3 0.111 4.071 3.960 0.000 0.000 0.254 111 G C 0.640 175.489 174.900 -0.085 0.000 0.988 111 G CA 0.837 45.889 45.100 -0.079 0.000 0.625 111 G HN 2.158 nan 8.290 nan 0.000 0.527 112 A N -0.322 122.437 122.820 -0.102 0.000 2.298 112 A HA 0.962 5.282 4.320 0.000 0.000 0.302 112 A C 1.862 179.362 177.584 -0.140 0.000 1.177 112 A CA 0.817 52.790 52.037 -0.107 0.000 0.912 112 A CB 0.297 19.236 19.000 -0.101 0.000 1.331 112 A HN 1.617 nan 8.150 nan 0.000 0.504 113 A N -0.881 121.854 122.820 -0.142 0.000 1.917 113 A HA -0.127 4.193 4.320 0.000 0.000 0.219 113 A C 1.500 178.989 177.584 -0.158 0.000 1.182 113 A CA 2.099 54.054 52.037 -0.136 0.000 0.633 113 A CB -0.461 18.460 19.000 -0.131 0.000 0.819 113 A HN 0.686 nan 8.150 nan 0.000 0.448 114 E N -1.153 118.913 120.200 -0.223 0.000 2.474 114 E HA 0.061 4.411 4.350 0.000 0.000 0.194 114 E C 0.485 176.918 176.600 -0.279 0.000 1.041 114 E CA 0.541 56.825 56.400 -0.193 0.000 0.874 114 E CB 0.039 29.559 29.700 -0.301 0.000 0.914 114 E HN 0.695 nan 8.360 nan 0.000 0.498 115 K N -0.806 119.373 120.400 -0.367 0.000 3.507 115 K HA -0.225 4.096 4.320 0.000 0.000 0.287 115 K C -0.249 175.919 176.600 -0.719 0.000 0.922 115 K CA 1.719 57.615 56.287 -0.651 0.000 1.216 115 K CB -1.189 30.687 32.500 -1.041 0.000 1.428 115 K HN 0.050 nan 8.250 nan 0.000 0.453 116 F N 1.216 121.220 119.950 0.089 0.000 2.532 116 F HA 0.285 4.812 4.527 0.000 0.000 0.321 116 F C 1.010 176.962 175.800 0.253 0.000 1.089 116 F CA -0.782 57.302 58.000 0.139 0.000 0.926 116 F CB 1.420 40.486 39.000 0.110 0.000 1.168 116 F HN -0.071 nan 8.300 nan 0.000 0.459 117 T N -0.233 114.554 114.554 0.388 0.000 2.813 117 T HA 0.241 4.591 4.350 0.000 0.000 0.297 117 T C 1.394 176.261 174.700 0.278 0.000 1.036 117 T CA -0.687 61.603 62.100 0.318 0.000 1.044 117 T CB 0.759 69.757 68.868 0.217 0.000 0.993 117 T HN 0.412 nan 8.240 nan 0.000 0.535 118 I N 0.942 121.610 120.570 0.163 0.000 2.264 118 I HA -0.161 4.009 4.170 0.000 0.000 0.248 118 I C 2.772 178.965 176.117 0.127 0.000 1.111 118 I CA 1.213 62.544 61.300 0.051 0.000 1.382 118 I CB -1.845 36.125 38.000 -0.050 0.000 1.060 118 I HN 0.730 nan 8.210 nan 0.000 0.418 119 S N 0.557 116.345 115.700 0.147 0.000 2.365 119 S HA -0.231 4.240 4.470 0.000 0.000 0.225 119 S C 1.868 176.574 174.600 0.178 0.000 1.039 119 S CA 1.565 59.870 58.200 0.175 0.000 1.033 119 S CB -0.224 63.072 63.200 0.160 0.000 0.887 119 S HN 0.520 nan 8.310 nan 0.000 0.447 120 E N 0.483 120.784 120.200 0.169 0.000 2.110 120 E HA -0.033 4.318 4.350 0.000 0.000 0.193 120 E C 0.611 177.277 176.600 0.109 0.000 0.988 120 E CA 0.428 56.906 56.400 0.131 0.000 0.804 120 E CB -0.173 29.621 29.700 0.157 0.000 0.745 120 E HN 0.406 nan 8.360 nan 0.000 0.458 124 P HA -0.019 nan 4.420 nan 0.000 0.218 124 P C 0.814 178.012 177.300 -0.170 0.000 1.148 124 P CA 1.199 64.202 63.100 -0.161 0.000 0.822 124 P CB -0.012 31.507 31.700 -0.301 0.000 0.784 125 F N -0.224 119.768 119.950 0.070 0.000 2.206 125 F HA -0.042 4.485 4.527 0.000 0.000 0.298 125 F C 2.501 178.289 175.800 -0.020 0.000 1.090 125 F CA 1.068 59.152 58.000 0.139 0.000 1.323 125 F CB -0.910 38.258 39.000 0.279 0.000 1.028 125 F HN -0.022 nan 8.300 nan 0.000 0.492 126 E N 0.465 120.530 120.200 -0.226 0.000 2.077 126 E HA -0.207 4.143 4.350 0.000 0.000 0.193 126 E C 2.356 178.785 176.600 -0.285 0.000 0.989 126 E CA 1.107 57.018 56.400 -0.814 0.000 0.800 126 E CB -0.163 29.076 29.700 -0.769 0.000 0.746 126 E HN 0.295 nan 8.360 nan 0.000 0.452 127 A N 0.503 123.253 122.820 -0.117 0.000 1.933 127 A HA -0.171 4.149 4.320 0.000 0.000 0.218 127 A C 1.986 179.579 177.584 0.015 0.000 1.175 127 A CA 1.241 53.248 52.037 -0.049 0.000 0.628 127 A CB -0.865 18.114 19.000 -0.035 0.000 0.814 127 A HN 0.518 nan 8.150 nan 0.000 0.444 128 F N 1.124 121.041 119.950 -0.056 0.000 2.069 128 F HA -0.128 4.399 4.527 0.000 0.000 0.298 128 F C 2.525 178.349 175.800 0.039 0.000 1.113 128 F CA 1.426 59.427 58.000 0.003 0.000 1.214 128 F CB -0.521 38.511 39.000 0.052 0.000 0.978 128 F HN 0.250 nan 8.300 nan 0.000 0.474 129 A N 0.353 123.242 122.820 0.114 0.000 1.908 129 A HA -0.268 4.052 4.320 0.000 0.000 0.218 129 A C 2.021 179.564 177.584 -0.068 0.000 1.181 129 A CA 2.202 54.264 52.037 0.043 0.000 0.627 129 A CB -1.339 17.793 19.000 0.220 0.000 0.818 129 A HN 0.658 nan 8.150 nan 0.000 0.445 130 N N -0.815 117.842 118.700 -0.071 0.000 2.084 130 N HA -0.199 4.541 4.740 0.000 0.000 0.190 130 N C 1.841 177.304 175.510 -0.078 0.000 1.030 130 N CA 1.525 54.537 53.050 -0.063 0.000 0.849 130 N CB -0.130 38.321 38.487 -0.060 0.000 1.012 130 N HN 0.412 nan 8.380 nan 0.000 0.423 131 K N 0.881 121.214 120.400 -0.112 0.000 2.097 131 K HA -0.056 4.264 4.320 0.000 0.000 0.206 131 K C 1.648 178.206 176.600 -0.069 0.000 1.049 131 K CA 1.495 57.725 56.287 -0.095 0.000 0.933 131 K CB -0.395 32.032 32.500 -0.122 0.000 0.717 131 K HN 0.268 nan 8.250 nan 0.000 0.442 132 T N -1.546 112.866 114.554 -0.237 0.000 3.144 132 T HA 0.251 4.602 4.350 0.000 0.000 0.249 132 T C -0.288 174.400 174.700 -0.020 0.000 1.089 132 T CA -0.464 61.525 62.100 -0.186 0.000 0.989 132 T CB -0.435 68.091 68.868 -0.569 0.000 0.992 132 T HN 0.255 nan 8.240 nan 0.000 0.540 137 L N 6.935 128.025 121.223 -0.221 0.000 2.439 137 L HA 0.522 4.862 4.340 0.000 0.000 0.261 137 L C -1.939 174.776 176.870 -0.258 0.000 1.153 137 L CA -1.954 52.774 54.840 -0.187 0.000 0.808 137 L CB 0.374 42.316 42.059 -0.196 0.000 1.126 137 L HN 0.480 nan 8.230 nan 0.000 0.460 138 P HA 0.090 nan 4.420 nan 0.000 0.267 138 P C -0.556 176.731 177.300 -0.023 0.000 1.200 138 P CA 0.025 63.108 63.100 -0.029 0.000 0.772 138 P CB 0.361 32.089 31.700 0.046 0.000 0.855 139 I N 2.245 122.755 120.570 -0.101 0.000 2.588 139 I HA 0.031 4.201 4.170 0.000 0.000 0.283 139 I C 0.622 176.579 176.117 -0.265 0.000 1.119 139 I CA -0.339 60.868 61.300 -0.155 0.000 1.419 139 I CB 0.276 38.214 38.000 -0.104 0.000 1.394 139 I HN 0.185 nan 8.210 nan 0.000 0.562 140 L N 7.653 128.567 121.223 -0.515 0.000 2.288 140 L HA 0.521 4.862 4.340 0.000 0.000 0.283 140 L C 0.177 176.806 176.870 -0.402 0.000 1.072 140 L CA -0.120 54.379 54.840 -0.568 0.000 0.862 140 L CB 0.154 41.630 42.059 -0.973 0.000 1.245 140 L HN 0.655 nan 8.230 nan 0.000 0.432 141 A N 4.877 127.513 122.820 -0.307 0.000 2.301 141 A HA 0.674 4.994 4.320 0.000 0.000 0.298 141 A C -0.684 176.649 177.584 -0.418 0.000 1.185 141 A CA -0.469 51.322 52.037 -0.410 0.000 0.830 141 A CB 0.754 19.542 19.000 -0.353 0.000 1.112 141 A HN 0.473 nan 8.150 nan 0.000 0.508 142 V N 4.505 124.120 119.914 -0.498 0.000 2.325 142 V HA 0.249 4.369 4.120 0.000 0.000 0.280 142 V C -0.823 175.111 176.094 -0.267 0.000 1.016 142 V CA -0.344 61.805 62.300 -0.251 0.000 0.818 142 V CB 0.507 32.230 31.823 -0.166 0.000 1.019 142 V HN 0.947 nan 8.190 nan 0.000 0.434 143 H N 3.869 122.978 119.070 0.065 0.000 2.541 143 H HA 0.439 4.995 4.556 0.000 0.000 0.316 143 H C 0.090 175.489 175.328 0.118 0.000 1.043 143 H CA -0.413 55.687 56.048 0.087 0.000 1.232 143 H CB 0.864 30.687 29.762 0.101 0.000 1.406 143 H HN 0.692 nan 8.280 nan 0.000 0.469 144 Q N 1.774 121.710 119.800 0.227 0.000 2.463 144 Q HA -0.282 4.058 4.340 0.000 0.000 0.299 144 Q C 0.437 176.546 176.000 0.183 0.000 1.353 144 Q CA 0.264 56.184 55.803 0.195 0.000 0.828 144 Q CB -1.282 27.568 28.738 0.187 0.000 1.157 144 Q HN 0.723 nan 8.270 nan 0.000 0.436 145 F N 0.410 120.387 119.950 0.046 0.000 2.091 145 F HA -0.228 4.299 4.527 0.000 0.000 0.299 145 F C 1.609 177.360 175.800 -0.082 0.000 1.103 145 F CA 2.284 60.273 58.000 -0.019 0.000 1.228 145 F CB -0.018 38.980 39.000 -0.003 0.000 0.984 145 F HN 0.327 nan 8.300 nan 0.000 0.477 146 L N -1.154 120.098 121.223 0.048 0.000 2.362 146 L HA -0.200 4.140 4.340 0.000 0.000 0.219 146 L C 1.948 178.768 176.870 -0.083 0.000 1.134 146 L CA 0.835 55.641 54.840 -0.058 0.000 0.807 146 L CB -0.707 41.420 42.059 0.114 0.000 0.927 146 L HN 0.286 nan 8.230 nan 0.000 0.447 147 Y N 0.395 120.615 120.300 -0.133 0.000 2.517 147 Y HA 0.166 4.716 4.550 0.000 0.000 0.281 147 Y C 1.074 176.884 175.900 -0.151 0.000 1.125 147 Y CA -0.447 57.590 58.100 -0.104 0.000 1.283 147 Y CB 0.117 38.549 38.460 -0.047 0.000 1.042 147 Y HN -0.085 nan 8.280 nan 0.000 0.547 148 L N 1.869 122.883 121.223 -0.348 0.000 2.461 148 L HA 0.031 4.371 4.340 0.000 0.000 0.272 148 L C 0.652 177.264 176.870 -0.430 0.000 1.197 148 L CA 0.017 54.623 54.840 -0.390 0.000 0.836 148 L CB 0.281 42.116 42.059 -0.374 0.000 1.105 148 L HN 0.162 nan 8.230 nan 0.000 0.477 149 E N 3.056 123.047 120.200 -0.348 0.000 2.437 149 E HA -0.054 4.296 4.350 0.000 0.000 0.263 149 E C -1.561 174.894 176.600 -0.243 0.000 1.030 149 E CA -1.268 54.971 56.400 -0.268 0.000 0.934 149 E CB 0.355 29.940 29.700 -0.192 0.000 0.943 149 E HN 0.400 nan 8.360 nan 0.000 0.444 150 P HA -0.228 nan 4.420 nan 0.000 0.218 150 P C 0.487 177.710 177.300 -0.129 0.000 1.154 150 P CA 1.399 64.408 63.100 -0.152 0.000 0.872 150 P CB 0.210 31.855 31.700 -0.091 0.000 0.790 151 D N -1.260 119.076 120.400 -0.106 0.000 2.144 151 D HA -0.085 4.556 4.640 0.000 0.000 0.200 151 D C 2.004 178.255 176.300 -0.082 0.000 0.978 151 D CA 1.508 55.462 54.000 -0.076 0.000 0.833 151 D CB -0.815 39.950 40.800 -0.059 0.000 0.961 151 D HN 0.082 nan 8.370 nan 0.000 0.470 152 A N 0.625 123.377 122.820 -0.114 0.000 1.930 152 A HA -0.190 4.130 4.320 0.000 0.000 0.217 152 A C 2.100 179.598 177.584 -0.142 0.000 1.175 152 A CA 1.166 53.139 52.037 -0.108 0.000 0.627 152 A CB -0.492 18.437 19.000 -0.119 0.000 0.815 152 A HN 0.185 nan 8.150 nan 0.000 0.443 153 Q N -0.757 118.888 119.800 -0.258 0.000 2.030 153 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 153 Q C 2.307 178.252 176.000 -0.091 0.000 0.986 153 Q CA 1.594 57.176 55.803 -0.369 0.000 0.843 153 Q CB -0.239 28.125 28.738 -0.624 0.000 0.904 153 Q HN 0.573 nan 8.270 nan 0.000 0.420 154 Q N 0.514 120.275 119.800 -0.065 0.000 2.096 154 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 154 Q C 1.965 177.974 176.000 0.014 0.000 0.982 154 Q CA 1.439 57.241 55.803 -0.003 0.000 0.850 154 Q CB -0.309 28.427 28.738 -0.003 0.000 0.901 154 Q HN 0.355 nan 8.270 nan 0.000 0.422 155 R N 0.142 120.643 120.500 0.001 0.000 2.081 155 R HA -0.054 4.286 4.340 0.000 0.000 0.235 155 R C 2.427 178.753 176.300 0.044 0.000 1.131 155 R CA 0.912 57.024 56.100 0.020 0.000 0.960 155 R CB -0.462 29.843 30.300 0.008 0.000 0.856 155 R HN 0.225 nan 8.270 nan 0.000 0.436 156 L N 1.010 122.264 121.223 0.052 0.000 2.093 156 L HA -0.137 4.204 4.340 0.000 0.000 0.208 156 L C 2.036 178.962 176.870 0.093 0.000 1.085 156 L CA 1.198 56.095 54.840 0.094 0.000 0.755 156 L CB -0.071 42.081 42.059 0.155 0.000 0.904 156 L HN 0.175 nan 8.230 nan 0.000 0.435 157 L N -1.315 119.935 121.223 0.045 0.000 2.093 157 L HA -0.191 4.150 4.340 0.000 0.000 0.208 157 L C 2.426 179.374 176.870 0.129 0.000 1.085 157 L CA 0.728 55.570 54.840 0.004 0.000 0.755 157 L CB -0.503 41.521 42.059 -0.058 0.000 0.904 157 L HN 0.117 nan 8.230 nan 0.000 0.435 158 V N 0.101 120.075 119.914 0.101 0.000 2.343 158 V HA -0.289 3.832 4.120 0.000 0.000 0.247 158 V C 2.768 178.926 176.094 0.106 0.000 1.051 158 V CA 1.793 64.154 62.300 0.103 0.000 1.036 158 V CB -0.898 30.968 31.823 0.072 0.000 0.654 158 V HN 0.483 nan 8.190 nan 0.000 0.451 159 A N -0.843 122.042 122.820 0.109 0.000 1.933 159 A HA -0.278 4.042 4.320 0.000 0.000 0.218 159 A C 2.169 179.852 177.584 0.164 0.000 1.175 159 A CA 2.112 54.214 52.037 0.109 0.000 0.628 159 A CB -0.773 18.277 19.000 0.084 0.000 0.814 159 A HN 0.641 nan 8.150 nan 0.000 0.444 160 Y N 0.604 120.947 120.300 0.071 0.000 2.181 160 Y HA -0.242 4.308 4.550 0.000 0.000 0.288 160 Y C 2.492 178.473 175.900 0.134 0.000 1.146 160 Y CA 2.238 60.417 58.100 0.131 0.000 1.164 160 Y CB -0.518 38.036 38.460 0.158 0.000 0.982 160 Y HN 0.456 nan 8.280 nan 0.000 0.515 161 Q N -0.498 119.333 119.800 0.052 0.000 2.061 161 Q HA -0.254 4.086 4.340 0.000 0.000 0.204 161 Q C 2.230 178.102 176.000 -0.213 0.000 0.984 161 Q CA 1.741 57.484 55.803 -0.100 0.000 0.846 161 Q CB -0.183 28.610 28.738 0.090 0.000 0.902 161 Q HN 0.506 nan 8.270 nan 0.000 0.421 162 Q N -0.369 119.386 119.800 -0.074 0.000 2.084 162 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 162 Q C 1.854 177.814 176.000 -0.067 0.000 0.978 162 Q CA 1.295 57.055 55.803 -0.071 0.000 0.844 162 Q CB -0.496 28.245 28.738 0.006 0.000 0.898 162 Q HN 0.469 nan 8.270 nan 0.000 0.426 163 Y N 1.044 121.252 120.300 -0.154 0.000 2.165 163 Y HA -0.218 4.332 4.550 0.000 0.000 0.286 163 Y C 2.194 177.964 175.900 -0.216 0.000 1.155 163 Y CA 1.628 59.636 58.100 -0.154 0.000 1.164 163 Y CB -0.281 38.115 38.460 -0.107 0.000 0.978 163 Y HN 0.124 nan 8.280 nan 0.000 0.513 164 A N -1.707 120.959 122.820 -0.257 0.000 2.067 164 A HA -0.030 4.291 4.320 0.000 0.000 0.217 164 A C 2.024 179.418 177.584 -0.318 0.000 1.156 164 A CA 1.930 53.772 52.037 -0.325 0.000 0.683 164 A CB -0.765 18.002 19.000 -0.389 0.000 0.808 164 A HN 0.541 nan 8.150 nan 0.000 0.455 165 T N -4.116 110.230 114.554 -0.347 0.000 2.980 165 T HA 0.111 4.461 4.350 0.000 0.000 0.252 165 T C 0.504 175.065 174.700 -0.231 0.000 0.962 165 T CA 0.265 62.157 62.100 -0.345 0.000 0.932 165 T CB -0.740 67.762 68.868 -0.609 0.000 1.188 165 T HN 0.246 nan 8.240 nan 0.000 0.500 166 N N 2.178 120.760 118.700 -0.197 0.000 2.418 166 N HA 0.093 4.833 4.740 0.000 0.000 0.277 166 N C 1.261 176.702 175.510 -0.115 0.000 1.317 166 N CA 0.326 53.301 53.050 -0.126 0.000 0.922 166 N CB 1.151 39.585 38.487 -0.088 0.000 1.194 166 N HN 0.145 nan 8.380 nan 0.000 0.485 167 V N 4.305 124.165 119.914 -0.089 0.000 2.343 167 V HA -0.025 4.095 4.120 0.000 0.000 0.247 167 V C 1.519 177.574 176.094 -0.064 0.000 1.051 167 V CA 1.875 64.130 62.300 -0.075 0.000 1.036 167 V CB -1.380 30.412 31.823 -0.052 0.000 0.654 167 V HN 0.869 nan 8.190 nan 0.000 0.451 168 G N 0.000 108.770 108.800 -0.051 0.000 5.446 168 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 168 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 168 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 168 G HN 0.000 nan 8.290 nan 0.000 0.925