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 1egh_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELTTRTLPA RKHIALVAHD HCKQMLMSWV ERHQPLLEQH VLYATGTTGN DATA SEQUENCE LISRATGMNV NAMLSGPMGG DQQVGALISE GKIDVLIFFW DPLNAVPHDP DATA SEQUENCE DVKALLRLAT VWNIPVATNV ATADFIIQSP HFNDAVDILI PDYQRYLADR DATA SEQUENCE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 E N 4.595 124.809 120.200 0.022 0.000 2.344 2 E HA 0.596 4.946 4.350 -0.000 0.000 0.270 2 E C -1.306 175.304 176.600 0.017 0.000 1.021 2 E CA -0.114 56.298 56.400 0.019 0.000 0.887 2 E CB 0.805 30.520 29.700 0.025 0.000 0.997 2 E HN 0.742 nan 8.360 nan 0.000 0.429 3 L N 1.689 122.920 121.223 0.013 0.000 2.334 3 L HA 0.801 5.140 4.340 -0.000 0.000 0.270 3 L C 0.708 177.598 176.870 0.033 0.000 1.018 3 L CA -0.678 54.171 54.840 0.015 0.000 0.811 3 L CB 2.311 44.374 42.059 0.006 0.000 1.271 3 L HN 0.733 nan 8.230 nan 0.000 0.443 4 T N -0.730 113.852 114.554 0.047 0.000 2.669 4 T HA 0.622 4.972 4.350 -0.000 0.000 0.283 4 T C -0.844 173.893 174.700 0.061 0.000 1.019 4 T CA -0.163 61.971 62.100 0.056 0.000 1.039 4 T CB 1.956 70.868 68.868 0.074 0.000 1.374 4 T HN 0.803 nan 8.240 nan 0.000 0.523 5 T N -0.429 114.161 114.554 0.060 0.000 2.916 5 T HA 0.809 5.159 4.350 -0.000 0.000 0.292 5 T C -0.806 173.931 174.700 0.061 0.000 1.064 5 T CA -0.913 61.222 62.100 0.058 0.000 1.011 5 T CB 1.849 70.741 68.868 0.041 0.000 1.152 5 T HN 0.889 nan 8.240 nan 0.000 0.510 6 R N 0.148 120.683 120.500 0.058 0.000 2.740 6 R HA 0.628 4.968 4.340 -0.000 0.000 0.273 6 R C -1.583 174.736 176.300 0.032 0.000 0.998 6 R CA -0.605 55.522 56.100 0.046 0.000 0.900 6 R CB 1.969 32.303 30.300 0.058 0.000 1.223 6 R HN 0.690 nan 8.270 nan 0.000 0.466 7 T N 4.498 119.063 114.554 0.018 0.000 2.758 7 T HA 0.348 4.698 4.350 -0.000 0.000 0.285 7 T C -0.037 174.668 174.700 0.008 0.000 0.981 7 T CA -0.600 61.505 62.100 0.009 0.000 0.965 7 T CB 0.594 69.462 68.868 -0.001 0.000 0.927 7 T HN 0.318 nan 8.240 nan 0.000 0.448 8 L N 6.653 127.880 121.223 0.006 0.000 2.360 8 L HA 0.301 4.641 4.340 -0.000 0.000 0.276 8 L C -1.697 175.166 176.870 -0.011 0.000 1.121 8 L CA -1.961 52.882 54.840 0.005 0.000 0.845 8 L CB 0.270 42.329 42.059 -0.000 0.000 1.143 8 L HN 0.317 nan 8.230 nan 0.000 0.452 9 P HA 0.037 nan 4.420 nan 0.000 0.272 9 P C 0.178 177.450 177.300 -0.047 0.000 1.240 9 P CA -0.291 62.800 63.100 -0.014 0.000 0.791 9 P CB 1.040 32.748 31.700 0.013 0.000 0.978 10 A N 2.492 125.282 122.820 -0.049 0.000 1.902 10 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 10 A C 1.544 179.094 177.584 -0.058 0.000 1.181 10 A CA 1.187 53.193 52.037 -0.052 0.000 0.623 10 A CB -0.682 18.290 19.000 -0.048 0.000 0.818 10 A HN 0.497 nan 8.150 nan 0.000 0.443 11 R N 1.365 121.810 120.500 -0.092 0.000 2.296 11 R HA 0.166 4.506 4.340 -0.000 0.000 0.327 11 R C -0.647 175.599 176.300 -0.090 0.000 1.137 11 R CA -0.343 55.680 56.100 -0.128 0.000 1.020 11 R CB 0.368 30.555 30.300 -0.188 0.000 1.110 11 R HN 0.280 nan 8.270 nan 0.000 0.499 12 K N 2.374 122.849 120.400 0.125 0.000 2.258 12 K HA 0.067 4.387 4.320 -0.000 0.000 0.264 12 K C -0.375 176.135 176.600 -0.150 0.000 1.007 12 K CA -0.184 56.034 56.287 -0.115 0.000 0.941 12 K CB 0.744 33.046 32.500 -0.330 0.000 0.966 12 K HN 0.526 nan 8.250 nan 0.000 0.480 13 H N 1.283 120.392 119.070 0.066 0.000 2.690 13 H HA 0.307 4.863 4.556 -0.000 0.000 0.289 13 H C -0.275 175.109 175.328 0.094 0.000 1.089 13 H CA -0.241 55.896 56.048 0.149 0.000 1.299 13 H CB 0.151 29.937 29.762 0.041 0.000 1.405 13 H HN 0.279 nan 8.280 nan 0.000 0.463 14 I N 2.484 123.213 120.570 0.265 0.000 2.354 14 I HA 0.428 4.598 4.170 -0.000 0.000 0.292 14 I C 0.131 176.382 176.117 0.223 0.000 0.989 14 I CA -0.813 60.606 61.300 0.198 0.000 1.188 14 I CB 1.472 39.589 38.000 0.196 0.000 1.342 14 I HN 0.569 nan 8.210 nan 0.000 0.457 15 A N 7.965 130.852 122.820 0.112 0.000 2.274 15 A HA 0.786 5.105 4.320 -0.000 0.000 0.309 15 A C -0.626 176.980 177.584 0.036 0.000 1.226 15 A CA -0.437 51.645 52.037 0.076 0.000 0.853 15 A CB 0.439 19.422 19.000 -0.030 0.000 1.146 15 A HN 0.715 nan 8.150 nan 0.000 0.518 16 L N 3.547 124.792 121.223 0.038 0.000 2.319 16 L HA 0.577 4.917 4.340 -0.000 0.000 0.281 16 L C -0.952 175.894 176.870 -0.040 0.000 1.005 16 L CA -0.675 54.156 54.840 -0.015 0.000 0.828 16 L CB 1.609 43.688 42.059 0.032 0.000 1.227 16 L HN 0.420 nan 8.230 nan 0.000 0.415 17 V N 2.119 121.990 119.914 -0.073 0.000 2.709 17 V HA 0.884 5.004 4.120 -0.000 0.000 0.308 17 V C -0.301 175.883 176.094 0.151 0.000 1.062 17 V CA -0.543 61.733 62.300 -0.039 0.000 0.901 17 V CB 1.858 33.461 31.823 -0.367 0.000 1.003 17 V HN 0.820 nan 8.190 nan 0.000 0.425 18 A N 2.426 125.372 122.820 0.210 0.000 2.459 18 A HA 0.726 5.046 4.320 -0.000 0.000 0.296 18 A C -0.863 176.947 177.584 0.377 0.000 1.039 18 A CA -0.583 51.624 52.037 0.283 0.000 0.698 18 A CB 0.893 20.013 19.000 0.200 0.000 1.261 18 A HN 0.962 nan 8.150 nan 0.000 0.405 19 H N 0.853 120.134 119.070 0.352 0.000 2.679 19 H HA 0.065 4.621 4.556 -0.000 0.000 0.369 19 H C 0.308 175.788 175.328 0.253 0.000 1.178 19 H CA -0.554 55.677 56.048 0.305 0.000 1.419 19 H CB 1.020 30.946 29.762 0.272 0.000 1.458 19 H HN 0.777 nan 8.280 nan 0.000 0.605 20 D N 1.018 121.639 120.400 0.369 0.000 2.154 20 D HA -0.192 4.448 4.640 -0.000 0.000 0.190 20 D C 1.716 178.164 176.300 0.247 0.000 1.003 20 D CA 1.736 55.897 54.000 0.269 0.000 0.849 20 D CB -0.289 40.651 40.800 0.235 0.000 0.942 20 D HN 0.596 nan 8.370 nan 0.000 0.446 21 H N -1.250 117.900 119.070 0.134 0.000 2.491 21 H HA 0.074 4.630 4.556 -0.000 0.000 0.290 21 H C 1.722 177.107 175.328 0.095 0.000 1.050 21 H CA 0.478 56.581 56.048 0.093 0.000 1.309 21 H CB -0.156 29.645 29.762 0.065 0.000 1.392 21 H HN 0.195 nan 8.280 nan 0.000 0.554 22 C N 0.030 119.482 119.300 0.254 0.000 2.754 22 C HA 0.133 4.593 4.460 -0.000 0.000 0.276 22 C C 2.135 177.271 174.990 0.243 0.000 1.264 22 C CA -0.416 58.727 59.018 0.209 0.000 1.700 22 C CB -0.447 27.416 27.740 0.205 0.000 1.885 22 C HN 0.505 nan 8.230 nan 0.000 0.607 23 K N 1.073 121.595 120.400 0.203 0.000 2.057 23 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 23 K C 2.649 179.345 176.600 0.160 0.000 1.050 23 K CA 1.866 58.258 56.287 0.177 0.000 0.935 23 K CB -0.167 32.417 32.500 0.140 0.000 0.715 23 K HN 0.576 nan 8.250 nan 0.000 0.439 24 Q N 0.915 120.792 119.800 0.129 0.000 2.124 24 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 24 Q C 1.845 177.939 176.000 0.157 0.000 0.977 24 Q CA 1.953 57.825 55.803 0.114 0.000 0.850 24 Q CB -0.620 28.164 28.738 0.076 0.000 0.901 24 Q HN 0.391 nan 8.270 nan 0.000 0.429 25 M N -0.644 119.067 119.600 0.184 0.000 2.117 25 M HA -0.061 4.419 4.480 -0.000 0.000 0.262 25 M C 2.249 178.790 176.300 0.401 0.000 1.065 25 M CA 1.825 57.266 55.300 0.235 0.000 1.114 25 M CB -0.006 32.690 32.600 0.161 0.000 1.361 25 M HN 0.505 nan 8.290 nan 0.000 0.408 26 L N -0.029 121.445 121.223 0.419 0.000 2.109 26 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 26 L C 2.144 179.197 176.870 0.304 0.000 1.086 26 L CA 1.558 56.591 54.840 0.322 0.000 0.760 26 L CB -0.442 41.657 42.059 0.067 0.000 0.910 26 L HN 0.286 nan 8.230 nan 0.000 0.437 27 M N -0.912 118.821 119.600 0.221 0.000 2.065 27 M HA -0.202 4.278 4.480 -0.000 0.000 0.259 27 M C 2.420 178.826 176.300 0.176 0.000 1.069 27 M CA 1.917 57.318 55.300 0.168 0.000 1.110 27 M CB -1.485 31.187 32.600 0.121 0.000 1.328 27 M HN 0.280 nan 8.290 nan 0.000 0.405 28 S N -0.590 115.223 115.700 0.189 0.000 2.370 28 S HA -0.205 4.265 4.470 -0.000 0.000 0.226 28 S C 1.508 176.225 174.600 0.195 0.000 1.033 28 S CA 1.349 59.642 58.200 0.156 0.000 1.011 28 S CB -0.568 62.722 63.200 0.150 0.000 0.852 28 S HN 0.623 nan 8.310 nan 0.000 0.457 29 W N 2.179 123.564 121.300 0.141 0.000 2.358 29 W HA -0.138 4.522 4.660 -0.000 0.000 0.303 29 W C 2.012 178.650 176.519 0.199 0.000 1.208 29 W CA 0.990 58.459 57.345 0.207 0.000 1.274 29 W CB -0.530 29.108 29.460 0.297 0.000 1.138 29 W HN 0.001 nan 8.180 nan 0.000 0.515 30 V N 0.725 120.799 119.914 0.267 0.000 2.307 30 V HA -0.295 3.825 4.120 -0.000 0.000 0.245 30 V C 2.114 178.178 176.094 -0.050 0.000 1.045 30 V CA 2.407 64.749 62.300 0.070 0.000 1.024 30 V CB -0.845 31.079 31.823 0.170 0.000 0.651 30 V HN 0.175 nan 8.190 nan 0.000 0.449 31 E N -0.129 120.064 120.200 -0.012 0.000 2.077 31 E HA -0.266 4.083 4.350 -0.000 0.000 0.193 31 E C 2.395 178.920 176.600 -0.125 0.000 0.989 31 E CA 1.399 57.772 56.400 -0.045 0.000 0.800 31 E CB -0.221 29.472 29.700 -0.013 0.000 0.746 31 E HN 0.475 nan 8.360 nan 0.000 0.452 32 R N 0.288 120.666 120.500 -0.203 0.000 2.152 32 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 32 R C 1.191 177.166 176.300 -0.541 0.000 1.117 32 R CA 1.314 57.195 56.100 -0.365 0.000 0.981 32 R CB 0.066 30.097 30.300 -0.447 0.000 0.870 32 R HN 0.263 nan 8.270 nan 0.000 0.451 33 H N -0.511 118.342 119.070 -0.361 0.000 2.528 33 H HA 0.047 4.603 4.556 -0.000 0.000 0.282 33 H C 1.040 176.222 175.328 -0.242 0.000 1.097 33 H CA 0.006 55.823 56.048 -0.385 0.000 1.121 33 H CB 0.674 29.999 29.762 -0.730 0.000 1.590 33 H HN 0.406 nan 8.280 nan 0.000 0.553 34 Q N 1.688 121.434 119.800 -0.091 0.000 2.096 34 Q HA -0.122 4.218 4.340 -0.000 0.000 0.208 34 Q C -0.892 175.103 176.000 -0.009 0.000 0.993 34 Q CA 1.875 57.655 55.803 -0.039 0.000 0.862 34 Q CB -0.338 28.378 28.738 -0.036 0.000 0.915 34 Q HN 0.269 nan 8.270 nan 0.000 0.416 35 P HA -0.185 nan 4.420 nan 0.000 0.216 35 P C 1.118 178.438 177.300 0.032 0.000 1.150 35 P CA 1.011 64.111 63.100 0.001 0.000 0.843 35 P CB -0.069 31.624 31.700 -0.011 0.000 0.787 36 L N -1.363 119.892 121.223 0.053 0.000 2.127 36 L HA 0.030 4.370 4.340 -0.000 0.000 0.203 36 L C 2.092 179.095 176.870 0.221 0.000 1.080 36 L CA 1.512 56.428 54.840 0.125 0.000 0.768 36 L CB -1.411 40.713 42.059 0.108 0.000 0.924 36 L HN -0.138 nan 8.230 nan 0.000 0.444 37 L N -0.515 120.796 121.223 0.147 0.000 2.191 37 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 37 L C 2.327 179.301 176.870 0.174 0.000 1.103 37 L CA 1.064 56.021 54.840 0.196 0.000 0.769 37 L CB -0.519 41.591 42.059 0.085 0.000 0.908 37 L HN 0.345 nan 8.230 nan 0.000 0.438 38 E N -0.153 120.102 120.200 0.091 0.000 2.267 38 E HA -0.262 4.087 4.350 -0.000 0.000 0.197 38 E C 1.846 178.453 176.600 0.011 0.000 0.998 38 E CA 0.838 57.263 56.400 0.041 0.000 0.830 38 E CB 0.046 29.755 29.700 0.015 0.000 0.751 38 E HN 0.481 nan 8.360 nan 0.000 0.491 39 Q N -0.786 119.014 119.800 0.000 0.000 2.403 39 Q HA 0.055 4.394 4.340 -0.000 0.000 0.203 39 Q C -0.046 175.711 176.000 -0.405 0.000 0.932 39 Q CA 0.326 56.017 55.803 -0.187 0.000 0.945 39 Q CB 0.449 29.038 28.738 -0.247 0.000 1.045 39 Q HN 0.254 nan 8.270 nan 0.000 0.511 40 H N -1.887 117.182 119.070 -0.001 0.000 2.869 40 H HA 0.420 4.976 4.556 -0.000 0.000 0.342 40 H C -0.820 174.487 175.328 -0.035 0.000 1.250 40 H CA -1.038 54.987 56.048 -0.038 0.000 1.217 40 H CB 1.301 31.058 29.762 -0.008 0.000 1.917 40 H HN -0.239 nan 8.280 nan 0.000 0.586 41 V N 2.937 122.901 119.914 0.084 0.000 2.364 41 V HA 0.210 4.330 4.120 -0.000 0.000 0.272 41 V C 0.279 176.459 176.094 0.144 0.000 1.036 41 V CA -0.505 61.830 62.300 0.058 0.000 0.880 41 V CB 0.583 32.457 31.823 0.085 0.000 0.991 41 V HN 0.286 nan 8.190 nan 0.000 0.460 42 L N 5.657 126.895 121.223 0.025 0.000 2.309 42 L HA 0.630 4.970 4.340 -0.000 0.000 0.282 42 L C -0.923 175.889 176.870 -0.096 0.000 1.036 42 L CA -0.534 54.348 54.840 0.071 0.000 0.806 42 L CB 1.062 43.157 42.059 0.061 0.000 1.220 42 L HN 0.500 nan 8.230 nan 0.000 0.429 43 Y N 1.109 121.441 120.300 0.053 0.000 2.545 43 Y HA 0.823 5.373 4.550 -0.000 0.000 0.348 43 Y C 0.087 175.994 175.900 0.012 0.000 1.002 43 Y CA -0.750 57.367 58.100 0.028 0.000 1.039 43 Y CB 2.334 40.806 38.460 0.019 0.000 1.271 43 Y HN 0.670 nan 8.280 nan 0.000 0.467 44 A N 0.097 123.007 122.820 0.151 0.000 2.601 44 A HA 0.690 5.010 4.320 -0.000 0.000 0.291 44 A C -0.724 176.889 177.584 0.049 0.000 1.075 44 A CA -0.700 51.382 52.037 0.074 0.000 0.671 44 A CB 0.543 19.577 19.000 0.057 0.000 1.277 44 A HN 0.696 nan 8.150 nan 0.000 0.417 45 T N -0.665 113.903 114.554 0.022 0.000 2.828 45 T HA 0.485 4.835 4.350 -0.000 0.000 0.290 45 T C 1.605 176.324 174.700 0.031 0.000 1.019 45 T CA 0.206 62.317 62.100 0.018 0.000 1.031 45 T CB 0.875 69.751 68.868 0.014 0.000 1.001 45 T HN 1.839 nan 8.240 nan 0.000 0.531 46 G N 1.436 110.251 108.800 0.025 0.000 2.802 46 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.222 46 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.222 46 G C 1.476 176.395 174.900 0.032 0.000 1.248 46 G CA 1.837 46.952 45.100 0.024 0.000 0.787 46 G HN 0.831 nan 8.290 nan 0.000 0.643 47 T N 0.385 114.963 114.554 0.041 0.000 2.708 47 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 47 T C 2.528 177.261 174.700 0.055 0.000 1.037 47 T CA 1.965 64.094 62.100 0.047 0.000 1.146 47 T CB -0.873 68.030 68.868 0.058 0.000 0.865 47 T HN 0.330 nan 8.240 nan 0.000 0.435 48 T N 1.526 116.121 114.554 0.068 0.000 2.635 48 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 48 T C 2.318 177.051 174.700 0.055 0.000 1.040 48 T CA 1.590 63.732 62.100 0.071 0.000 1.156 48 T CB -1.105 67.807 68.868 0.074 0.000 0.863 48 T HN 0.556 nan 8.240 nan 0.000 0.430 49 G N 1.803 110.630 108.800 0.045 0.000 2.440 49 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 49 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 49 G C 1.635 176.553 174.900 0.029 0.000 1.154 49 G CA 0.736 45.858 45.100 0.036 0.000 0.767 49 G HN 0.450 nan 8.290 nan 0.000 0.552 50 N N 0.223 118.940 118.700 0.028 0.000 2.188 50 N HA 0.002 4.742 4.740 -0.000 0.000 0.184 50 N C 2.344 177.871 175.510 0.027 0.000 1.018 50 N CA 0.716 53.780 53.050 0.023 0.000 0.858 50 N CB -0.119 38.381 38.487 0.021 0.000 0.989 50 N HN 0.290 nan 8.380 nan 0.000 0.426 51 L N 0.849 122.094 121.223 0.036 0.000 2.056 51 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 51 L C 2.289 179.183 176.870 0.041 0.000 1.078 51 L CA 0.801 55.665 54.840 0.040 0.000 0.749 51 L CB -0.363 41.726 42.059 0.051 0.000 0.901 51 L HN 0.094 nan 8.230 nan 0.000 0.433 52 I N -0.099 120.498 120.570 0.046 0.000 2.113 52 I HA -0.309 3.861 4.170 -0.000 0.000 0.238 52 I C 2.861 178.998 176.117 0.033 0.000 1.070 52 I CA 1.771 63.100 61.300 0.048 0.000 1.332 52 I CB -0.323 37.711 38.000 0.056 0.000 1.044 52 I HN 0.344 nan 8.210 nan 0.000 0.402 53 S N 1.198 116.913 115.700 0.025 0.000 2.382 53 S HA -0.235 4.235 4.470 -0.000 0.000 0.228 53 S C 2.423 177.031 174.600 0.013 0.000 1.027 53 S CA 1.379 59.587 58.200 0.014 0.000 0.991 53 S CB -0.905 62.298 63.200 0.005 0.000 0.823 53 S HN 0.466 nan 8.310 nan 0.000 0.469 54 R N 1.160 121.670 120.500 0.016 0.000 2.115 54 R HA 0.420 4.760 4.340 -0.000 0.000 0.230 54 R C 2.509 178.818 176.300 0.015 0.000 1.111 54 R CA 1.663 57.772 56.100 0.014 0.000 0.976 54 R CB -1.632 28.678 30.300 0.016 0.000 0.870 54 R HN 0.788 nan 8.270 nan 0.000 0.445 55 A N -0.013 122.820 122.820 0.020 0.000 1.997 55 A HA 0.039 4.359 4.320 -0.000 0.000 0.212 55 A C 2.359 179.953 177.584 0.016 0.000 1.178 55 A CA 1.774 53.823 52.037 0.020 0.000 0.698 55 A CB -0.002 19.015 19.000 0.029 0.000 0.842 55 A HN 0.626 nan 8.150 nan 0.000 0.458 56 T N -5.602 108.962 114.554 0.017 0.000 3.001 56 T HA 0.407 4.756 4.350 -0.000 0.000 0.251 56 T C 1.451 176.155 174.700 0.006 0.000 1.040 56 T CA 1.175 63.282 62.100 0.011 0.000 0.985 56 T CB 0.304 69.181 68.868 0.016 0.000 1.011 56 T HN 1.607 nan 8.240 nan 0.000 0.509 57 G N 1.634 110.438 108.800 0.006 0.000 2.189 57 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.267 57 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.267 57 G C 0.067 174.967 174.900 -0.000 0.000 0.975 57 G CA 0.500 45.601 45.100 0.002 0.000 0.644 57 G HN 0.598 nan 8.290 nan 0.000 0.537 58 M N 0.553 120.156 119.600 0.004 0.000 2.241 58 M HA 0.168 4.648 4.480 -0.000 0.000 0.335 58 M C 0.825 177.122 176.300 -0.005 0.000 1.122 58 M CA -0.218 55.083 55.300 0.003 0.000 1.164 58 M CB 0.508 33.116 32.600 0.014 0.000 1.459 58 M HN 0.275 nan 8.290 nan 0.000 0.461 59 N N 1.927 120.617 118.700 -0.016 0.000 2.408 59 N HA 0.302 5.042 4.740 -0.000 0.000 0.257 59 N C -1.920 173.560 175.510 -0.050 0.000 1.064 59 N CA -0.234 52.796 53.050 -0.032 0.000 0.952 59 N CB 0.760 39.223 38.487 -0.041 0.000 1.093 59 N HN 0.314 nan 8.380 nan 0.000 0.490 60 V N 3.677 123.560 119.914 -0.051 0.000 2.487 60 V HA 0.245 4.364 4.120 -0.000 0.000 0.298 60 V C -0.126 175.907 176.094 -0.102 0.000 1.028 60 V CA -1.146 61.112 62.300 -0.069 0.000 0.860 60 V CB 1.562 33.374 31.823 -0.017 0.000 0.991 60 V HN 0.647 nan 8.190 nan 0.000 0.427 61 N N 3.947 122.524 118.700 -0.205 0.000 2.421 61 N HA 0.333 5.072 4.740 -0.000 0.000 0.260 61 N C 0.132 175.613 175.510 -0.048 0.000 1.173 61 N CA 0.050 52.988 53.050 -0.187 0.000 0.960 61 N CB 1.606 39.835 38.487 -0.431 0.000 1.273 61 N HN 0.855 nan 8.380 nan 0.000 0.497 62 A N 3.693 126.504 122.820 -0.015 0.000 2.363 62 A HA 0.499 4.819 4.320 -0.000 0.000 0.270 62 A C 0.729 178.331 177.584 0.030 0.000 1.121 62 A CA -0.378 51.670 52.037 0.018 0.000 0.800 62 A CB 0.644 19.650 19.000 0.011 0.000 1.052 62 A HN 0.536 nan 8.150 nan 0.000 0.493 63 M N 1.636 121.259 119.600 0.039 0.000 2.734 63 M HA 0.462 4.942 4.480 -0.000 0.000 0.264 63 M C -0.022 176.288 176.300 0.016 0.000 1.080 63 M CA -0.552 54.766 55.300 0.031 0.000 0.981 63 M CB -0.141 32.477 32.600 0.031 0.000 1.514 63 M HN 0.494 nan 8.290 nan 0.000 0.569 64 L N 0.615 121.843 121.223 0.007 0.000 2.464 64 L HA 0.122 4.462 4.340 -0.000 0.000 0.264 64 L C 0.946 177.816 176.870 -0.000 0.000 1.199 64 L CA -0.106 54.734 54.840 0.000 0.000 0.818 64 L CB 0.681 42.736 42.059 -0.006 0.000 1.102 64 L HN 0.701 nan 8.230 nan 0.000 0.473 65 S N 0.661 116.358 115.700 -0.005 0.000 2.566 65 S HA 0.064 4.534 4.470 -0.000 0.000 0.280 65 S C 1.258 175.844 174.600 -0.024 0.000 1.343 65 S CA 0.099 58.295 58.200 -0.006 0.000 1.036 65 S CB 1.168 64.357 63.200 -0.017 0.000 0.866 65 S HN 0.754 nan 8.310 nan 0.000 0.526 66 G N 4.098 112.893 108.800 -0.009 0.000 2.491 66 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.218 66 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.218 66 G C -1.083 173.728 174.900 -0.149 0.000 1.180 66 G CA 0.904 46.002 45.100 -0.003 0.000 0.774 66 G HN 0.658 nan 8.290 nan 0.000 0.562 67 P HA -0.041 nan 4.420 nan 0.000 0.219 67 P C 1.766 178.972 177.300 -0.157 0.000 1.146 67 P CA 1.042 63.876 63.100 -0.442 0.000 0.808 67 P CB 0.041 31.480 31.700 -0.436 0.000 0.779 68 M N -2.633 116.907 119.600 -0.100 0.000 2.495 68 M HA 0.331 4.811 4.480 -0.000 0.000 0.237 68 M C 1.230 177.513 176.300 -0.028 0.000 1.131 68 M CA 0.780 56.050 55.300 -0.049 0.000 1.032 68 M CB -0.649 31.929 32.600 -0.036 0.000 1.513 68 M HN 0.155 nan 8.290 nan 0.000 0.488 69 G N -0.762 108.024 108.800 -0.023 0.000 2.273 69 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.162 69 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.162 69 G C 0.994 175.889 174.900 -0.007 0.000 1.006 69 G CA -0.007 45.089 45.100 -0.007 0.000 0.704 69 G HN 0.460 nan 8.290 nan 0.000 0.487 70 G N 0.815 109.609 108.800 -0.010 0.000 2.442 70 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.219 70 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.219 70 G C 1.218 176.101 174.900 -0.029 0.000 1.141 70 G CA 1.817 46.909 45.100 -0.014 0.000 0.763 70 G HN 0.429 nan 8.290 nan 0.000 0.554 71 D N 0.345 120.738 120.400 -0.011 0.000 2.144 71 D HA -0.065 4.575 4.640 -0.000 0.000 0.200 71 D C 2.649 178.923 176.300 -0.042 0.000 0.978 71 D CA 0.794 54.768 54.000 -0.043 0.000 0.833 71 D CB -0.174 40.651 40.800 0.042 0.000 0.961 71 D HN 0.414 nan 8.370 nan 0.000 0.470 72 Q N 0.079 119.871 119.800 -0.014 0.000 2.245 72 Q HA -0.042 4.298 4.340 -0.000 0.000 0.201 72 Q C 2.102 178.079 176.000 -0.039 0.000 0.955 72 Q CA 0.535 56.327 55.803 -0.018 0.000 0.870 72 Q CB 0.062 28.799 28.738 -0.002 0.000 0.945 72 Q HN 0.412 nan 8.270 nan 0.000 0.461 73 Q N -0.035 119.740 119.800 -0.040 0.000 2.079 73 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 73 Q C 2.233 178.186 176.000 -0.078 0.000 0.974 73 Q CA 1.312 57.085 55.803 -0.049 0.000 0.840 73 Q CB 0.097 28.816 28.738 -0.032 0.000 0.898 73 Q HN 0.194 nan 8.270 nan 0.000 0.430 74 V N 0.386 120.248 119.914 -0.087 0.000 2.343 74 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 74 V C 2.240 178.259 176.094 -0.125 0.000 1.051 74 V CA 1.977 64.204 62.300 -0.122 0.000 1.036 74 V CB -1.192 30.546 31.823 -0.142 0.000 0.654 74 V HN 0.535 nan 8.190 nan 0.000 0.451 75 G N -0.317 108.427 108.800 -0.094 0.000 2.440 75 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 75 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 75 G C 1.769 176.612 174.900 -0.095 0.000 1.154 75 G CA 1.133 46.192 45.100 -0.069 0.000 0.767 75 G HN 0.614 nan 8.290 nan 0.000 0.552 76 A N 0.541 123.300 122.820 -0.101 0.000 1.902 76 A HA 0.088 4.408 4.320 -0.000 0.000 0.217 76 A C 2.448 179.916 177.584 -0.194 0.000 1.181 76 A CA 1.291 53.252 52.037 -0.127 0.000 0.623 76 A CB -0.404 18.537 19.000 -0.099 0.000 0.818 76 A HN 0.360 nan 8.150 nan 0.000 0.443 77 L N -0.668 120.437 121.223 -0.197 0.000 2.046 77 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 77 L C 2.512 179.199 176.870 -0.304 0.000 1.077 77 L CA 1.262 55.949 54.840 -0.255 0.000 0.747 77 L CB -0.531 41.358 42.059 -0.283 0.000 0.896 77 L HN 0.387 nan 8.230 nan 0.000 0.432 78 I N -0.162 120.249 120.570 -0.265 0.000 2.163 78 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 78 I C 2.769 178.578 176.117 -0.514 0.000 1.085 78 I CA 1.762 62.899 61.300 -0.272 0.000 1.347 78 I CB -0.284 37.637 38.000 -0.131 0.000 1.044 78 I HN 0.361 nan 8.210 nan 0.000 0.408 79 S N -0.053 115.305 115.700 -0.571 0.000 2.447 79 S HA -0.151 4.318 4.470 -0.000 0.000 0.233 79 S C 1.579 175.576 174.600 -1.005 0.000 1.006 79 S CA 0.932 58.495 58.200 -1.063 0.000 0.957 79 S CB -0.391 62.557 63.200 -0.419 0.000 0.773 79 S HN 0.506 nan 8.310 nan 0.000 0.507 80 E N 0.674 120.513 120.200 -0.603 0.000 2.479 80 E HA 0.294 4.644 4.350 -0.000 0.000 0.193 80 E C 1.076 177.416 176.600 -0.435 0.000 1.049 80 E CA 0.154 56.274 56.400 -0.468 0.000 0.870 80 E CB -0.060 29.452 29.700 -0.313 0.000 0.944 80 E HN 0.698 nan 8.360 nan 0.000 0.492 81 G N 2.000 110.506 108.800 -0.490 0.000 2.147 81 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.244 81 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.244 81 G C 0.723 175.456 174.900 -0.279 0.000 1.005 81 G CA 0.537 45.429 45.100 -0.346 0.000 0.713 81 G HN 0.253 nan 8.290 nan 0.000 0.515 82 K N -0.818 119.388 120.400 -0.324 0.000 2.367 82 K HA 0.343 4.663 4.320 -0.000 0.000 0.194 82 K C 0.585 176.927 176.600 -0.429 0.000 1.027 82 K CA 0.142 56.195 56.287 -0.390 0.000 1.075 82 K CB 0.764 33.037 32.500 -0.380 0.000 0.845 82 K HN 0.346 nan 8.250 nan 0.000 0.529 83 I N 1.396 121.785 120.570 -0.302 0.000 2.465 83 I HA 0.103 4.272 4.170 -0.000 0.000 0.291 83 I C 0.028 176.094 176.117 -0.085 0.000 1.014 83 I CA -0.204 60.964 61.300 -0.220 0.000 1.093 83 I CB 1.880 39.736 38.000 -0.241 0.000 1.267 83 I HN -0.006 nan 8.210 nan 0.000 0.431 84 D N 4.091 124.495 120.400 0.007 0.000 2.423 84 D HA 0.145 4.785 4.640 -0.000 0.000 0.212 84 D C 0.150 176.474 176.300 0.040 0.000 1.060 84 D CA 0.790 54.805 54.000 0.026 0.000 0.872 84 D CB 1.775 42.599 40.800 0.041 0.000 1.012 84 D HN 0.158 nan 8.370 nan 0.000 0.503 85 V N 1.606 121.552 119.914 0.053 0.000 2.808 85 V HA 0.325 4.444 4.120 -0.000 0.000 0.308 85 V C -1.284 174.855 176.094 0.076 0.000 1.099 85 V CA -0.966 61.391 62.300 0.095 0.000 0.920 85 V CB 3.012 34.934 31.823 0.165 0.000 1.014 85 V HN -0.064 nan 8.190 nan 0.000 0.425 86 L N 5.988 127.256 121.223 0.074 0.000 2.349 86 L HA 0.684 5.024 4.340 -0.000 0.000 0.278 86 L C -1.026 175.878 176.870 0.057 0.000 0.996 86 L CA -0.074 54.797 54.840 0.051 0.000 0.825 86 L CB 1.405 43.494 42.059 0.050 0.000 1.243 86 L HN 0.480 nan 8.230 nan 0.000 0.412 87 I N 6.463 127.031 120.570 -0.003 0.000 2.337 87 I HA 0.269 4.439 4.170 -0.000 0.000 0.285 87 I C -0.807 175.286 176.117 -0.040 0.000 1.041 87 I CA -0.083 61.145 61.300 -0.119 0.000 1.199 87 I CB 0.503 38.283 38.000 -0.366 0.000 1.370 87 I HN 0.618 nan 8.210 nan 0.000 0.470 88 F N 6.624 126.542 119.950 -0.053 0.000 2.434 88 F HA 0.441 4.968 4.527 -0.000 0.000 0.367 88 F C -0.533 175.425 175.800 0.264 0.000 1.093 88 F CA -0.728 57.299 58.000 0.045 0.000 1.085 88 F CB 0.804 39.856 39.000 0.087 0.000 1.322 88 F HN 0.263 nan 8.300 nan 0.000 0.452 89 F N 7.050 127.101 119.950 0.169 0.000 2.567 89 F HA 0.087 4.614 4.527 -0.000 0.000 0.352 89 F C 0.323 176.003 175.800 -0.201 0.000 1.229 89 F CA -0.867 57.078 58.000 -0.092 0.000 1.228 89 F CB 0.139 39.101 39.000 -0.064 0.000 1.568 89 F HN 0.450 nan 8.300 nan 0.000 0.634 90 W N 2.391 123.386 121.300 -0.509 0.000 2.303 90 W HA 0.281 4.941 4.660 -0.000 0.000 0.334 90 W C -0.592 175.793 176.519 -0.222 0.000 1.197 90 W CA -1.015 55.841 57.345 -0.816 0.000 1.262 90 W CB 0.440 29.183 29.460 -1.194 0.000 1.153 90 W HN 0.230 nan 8.180 nan 0.000 0.596 91 D N 3.864 124.466 120.400 0.337 0.000 2.336 91 D HA 0.152 4.792 4.640 -0.000 0.000 0.249 91 D C -1.309 174.989 176.300 -0.003 0.000 1.213 91 D CA -2.274 51.788 54.000 0.102 0.000 0.870 91 D CB 1.374 42.290 40.800 0.193 0.000 1.076 91 D HN 0.106 nan 8.370 nan 0.000 0.483 92 P HA 0.082 nan 4.420 nan 0.000 0.255 92 P C 0.658 177.888 177.300 -0.116 0.000 1.248 92 P CA 0.222 63.115 63.100 -0.345 0.000 0.807 92 P CB 0.361 31.659 31.700 -0.671 0.000 1.150 93 L N -1.212 119.949 121.223 -0.104 0.000 3.168 93 L HA 0.364 4.704 4.340 -0.000 0.000 0.277 93 L C 0.020 176.837 176.870 -0.088 0.000 1.245 93 L CA 0.039 54.829 54.840 -0.084 0.000 1.035 93 L CB 0.035 42.037 42.059 -0.095 0.000 1.399 93 L HN -0.117 nan 8.230 nan 0.000 0.580 94 N N 0.667 119.326 118.700 -0.068 0.000 2.371 94 N HA 0.443 5.183 4.740 -0.000 0.000 0.280 94 N C -0.928 174.560 175.510 -0.036 0.000 1.084 94 N CA -0.269 52.723 53.050 -0.097 0.000 0.892 94 N CB 2.692 41.041 38.487 -0.231 0.000 1.653 94 N HN -0.048 nan 8.380 nan 0.000 0.480 95 A N 1.329 124.128 122.820 -0.035 0.000 2.362 95 A HA 0.528 4.848 4.320 -0.000 0.000 0.276 95 A C 0.335 177.893 177.584 -0.043 0.000 1.153 95 A CA -0.433 51.590 52.037 -0.022 0.000 0.813 95 A CB 0.026 19.018 19.000 -0.013 0.000 1.081 95 A HN 0.385 nan 8.150 nan 0.000 0.507 96 V N 1.559 121.430 119.914 -0.072 0.000 2.581 96 V HA 0.529 4.649 4.120 -0.000 0.000 0.303 96 V C -1.639 174.442 176.094 -0.022 0.000 1.041 96 V CA -1.664 60.580 62.300 -0.094 0.000 0.907 96 V CB 1.290 32.906 31.823 -0.345 0.000 0.994 96 V HN 0.715 nan 8.190 nan 0.000 0.442 97 P HA -0.153 nan 4.420 nan 0.000 0.218 97 P C 0.715 178.105 177.300 0.149 0.000 1.149 97 P CA 1.537 64.702 63.100 0.109 0.000 0.817 97 P CB -0.200 31.568 31.700 0.113 0.000 0.785 98 H N -1.268 117.803 119.070 0.002 0.000 2.640 98 H HA 0.261 4.817 4.556 -0.000 0.000 0.312 98 H C 0.723 176.072 175.328 0.036 0.000 1.110 98 H CA -0.439 55.623 56.048 0.024 0.000 1.098 98 H CB -0.876 28.911 29.762 0.041 0.000 1.485 98 H HN 0.036 nan 8.280 nan 0.000 0.526 99 D N 2.231 122.565 120.400 -0.110 0.000 2.123 99 D HA -0.106 4.534 4.640 -0.000 0.000 0.196 99 D C -0.490 175.763 176.300 -0.079 0.000 0.992 99 D CA 0.953 54.874 54.000 -0.132 0.000 0.833 99 D CB -0.334 40.411 40.800 -0.091 0.000 0.954 99 D HN 0.308 nan 8.370 nan 0.000 0.455 100 P HA -0.094 nan 4.420 nan 0.000 0.217 100 P C 0.629 177.932 177.300 0.005 0.000 1.150 100 P CA 1.344 64.436 63.100 -0.014 0.000 0.832 100 P CB -0.031 31.673 31.700 0.007 0.000 0.787 101 D N -0.328 120.100 120.400 0.046 0.000 2.117 101 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 101 D C 2.082 178.430 176.300 0.080 0.000 0.987 101 D CA 0.843 54.892 54.000 0.082 0.000 0.829 101 D CB -0.980 39.924 40.800 0.173 0.000 0.961 101 D HN -0.042 nan 8.370 nan 0.000 0.460 102 V N 0.510 120.462 119.914 0.063 0.000 2.255 102 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 102 V C 2.175 178.256 176.094 -0.023 0.000 1.051 102 V CA 1.647 64.007 62.300 0.101 0.000 1.018 102 V CB -0.361 31.431 31.823 -0.051 0.000 0.641 102 V HN 0.062 nan 8.190 nan 0.000 0.445 103 K N 0.473 120.803 120.400 -0.117 0.000 2.097 103 K HA -0.009 4.311 4.320 -0.000 0.000 0.206 103 K C 2.158 178.725 176.600 -0.056 0.000 1.049 103 K CA 1.435 57.640 56.287 -0.137 0.000 0.933 103 K CB -0.859 31.562 32.500 -0.132 0.000 0.717 103 K HN 0.479 nan 8.250 nan 0.000 0.442 104 A N 0.431 123.241 122.820 -0.017 0.000 1.930 104 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 104 A C 2.039 179.636 177.584 0.021 0.000 1.175 104 A CA 1.229 53.268 52.037 0.004 0.000 0.627 104 A CB -0.554 18.455 19.000 0.014 0.000 0.815 104 A HN 0.245 nan 8.150 nan 0.000 0.443 105 L N -0.168 121.078 121.223 0.037 0.000 2.017 105 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 105 L C 2.215 179.126 176.870 0.068 0.000 1.073 105 L CA 1.681 56.546 54.840 0.042 0.000 0.745 105 L CB -0.604 41.469 42.059 0.024 0.000 0.894 105 L HN 0.388 nan 8.230 nan 0.000 0.432 106 L N -0.779 120.490 121.223 0.077 0.000 2.141 106 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 106 L C 2.771 179.656 176.870 0.025 0.000 1.094 106 L CA 1.180 56.054 54.840 0.056 0.000 0.763 106 L CB -0.530 41.507 42.059 -0.037 0.000 0.908 106 L HN 0.320 nan 8.230 nan 0.000 0.437 107 R N 0.453 120.956 120.500 0.005 0.000 2.075 107 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 107 R C 2.307 178.616 176.300 0.015 0.000 1.126 107 R CA 1.192 57.290 56.100 -0.004 0.000 0.963 107 R CB -0.079 30.212 30.300 -0.014 0.000 0.858 107 R HN 0.332 nan 8.270 nan 0.000 0.435 108 L N 0.107 121.363 121.223 0.054 0.000 2.109 108 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 108 L C 2.560 179.538 176.870 0.179 0.000 1.086 108 L CA 1.160 56.078 54.840 0.130 0.000 0.760 108 L CB -0.449 41.705 42.059 0.158 0.000 0.910 108 L HN 0.315 nan 8.230 nan 0.000 0.437 109 A N -0.735 122.159 122.820 0.123 0.000 1.972 109 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 109 A C 2.269 179.912 177.584 0.098 0.000 1.169 109 A CA 2.181 54.292 52.037 0.124 0.000 0.635 109 A CB -0.667 18.392 19.000 0.099 0.000 0.810 109 A HN 0.383 nan 8.150 nan 0.000 0.446 110 T N -0.617 113.968 114.554 0.051 0.000 2.770 110 T HA -0.071 4.279 4.350 -0.000 0.000 0.263 110 T C 1.894 176.571 174.700 -0.038 0.000 1.039 110 T CA 1.398 63.505 62.100 0.012 0.000 1.142 110 T CB -0.354 68.511 68.868 -0.006 0.000 0.868 110 T HN 0.143 nan 8.240 nan 0.000 0.435 111 V N -0.124 119.732 119.914 -0.096 0.000 2.332 111 V HA -0.160 3.959 4.120 -0.000 0.000 0.248 111 V C 1.775 177.624 176.094 -0.407 0.000 1.055 111 V CA 1.389 63.516 62.300 -0.287 0.000 1.038 111 V CB -0.615 30.959 31.823 -0.414 0.000 0.651 111 V HN 0.634 nan 8.190 nan 0.000 0.450 112 W N -0.600 120.679 121.300 -0.035 0.000 3.345 112 W HA 0.260 4.920 4.660 -0.000 0.000 0.282 112 W C 1.163 177.671 176.519 -0.018 0.000 1.302 112 W CA 0.159 57.483 57.345 -0.035 0.000 1.724 112 W CB -0.412 29.018 29.460 -0.050 0.000 1.104 112 W HN 0.352 nan 8.180 nan 0.000 0.694 113 N N 1.554 120.321 118.700 0.111 0.000 2.705 113 N HA -0.222 4.517 4.740 -0.000 0.000 0.255 113 N C -0.678 174.899 175.510 0.112 0.000 1.008 113 N CA 1.142 54.244 53.050 0.087 0.000 0.742 113 N CB -1.412 37.110 38.487 0.059 0.000 0.906 113 N HN 0.389 nan 8.380 nan 0.000 0.541 114 I N -2.878 117.763 120.570 0.118 0.000 2.648 114 I HA 0.747 4.917 4.170 -0.000 0.000 0.304 114 I C -2.089 174.087 176.117 0.098 0.000 1.009 114 I CA -2.545 58.817 61.300 0.103 0.000 1.114 114 I CB 1.650 39.706 38.000 0.092 0.000 1.293 114 I HN -0.150 nan 8.210 nan 0.000 0.449 115 P HA 0.165 nan 4.420 nan 0.000 0.263 115 P C -0.976 176.390 177.300 0.110 0.000 1.195 115 P CA 0.019 63.189 63.100 0.116 0.000 0.762 115 P CB 0.672 32.465 31.700 0.155 0.000 0.799 116 V N 2.509 122.483 119.914 0.101 0.000 2.638 116 V HA 0.758 4.878 4.120 -0.000 0.000 0.306 116 V C -0.149 176.004 176.094 0.098 0.000 1.052 116 V CA -0.905 61.458 62.300 0.105 0.000 0.885 116 V CB 1.952 33.842 31.823 0.112 0.000 0.999 116 V HN 0.610 nan 8.190 nan 0.000 0.424 117 A N 2.157 125.038 122.820 0.102 0.000 2.356 117 A HA 0.745 5.065 4.320 -0.000 0.000 0.310 117 A C 0.450 178.136 177.584 0.170 0.000 1.075 117 A CA 0.101 52.193 52.037 0.092 0.000 0.746 117 A CB 1.649 20.671 19.000 0.037 0.000 1.221 117 A HN 1.048 nan 8.150 nan 0.000 0.443 118 T N -1.478 113.153 114.554 0.129 0.000 3.044 118 T HA 0.272 4.622 4.350 -0.000 0.000 0.260 118 T C 0.167 174.788 174.700 -0.131 0.000 1.019 118 T CA 0.236 62.413 62.100 0.127 0.000 0.921 118 T CB -0.626 68.346 68.868 0.174 0.000 1.053 118 T HN 0.843 nan 8.240 nan 0.000 0.533 119 N N -0.831 117.744 118.700 -0.209 0.000 2.825 119 N HA 0.389 5.129 4.740 -0.000 0.000 0.253 119 N C 0.486 175.695 175.510 -0.502 0.000 1.426 119 N CA -0.926 51.779 53.050 -0.576 0.000 0.851 119 N CB 1.137 39.382 38.487 -0.403 0.000 1.470 119 N HN -0.184 nan 8.380 nan 0.000 0.517 120 V N 0.147 119.682 119.914 -0.631 0.000 2.332 120 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 120 V C 2.462 178.538 176.094 -0.029 0.000 1.055 120 V CA 2.690 64.829 62.300 -0.268 0.000 1.038 120 V CB -1.396 30.342 31.823 -0.141 0.000 0.651 120 V HN 0.873 nan 8.190 nan 0.000 0.450 121 A N -0.073 122.722 122.820 -0.040 0.000 1.883 121 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 121 A C 2.401 180.056 177.584 0.118 0.000 1.186 121 A CA 2.729 54.810 52.037 0.072 0.000 0.624 121 A CB -1.047 17.940 19.000 -0.021 0.000 0.822 121 A HN 0.524 nan 8.150 nan 0.000 0.444 122 T N 0.123 114.674 114.554 -0.005 0.000 2.821 122 T HA 0.073 4.423 4.350 -0.000 0.000 0.267 122 T C 2.216 176.973 174.700 0.095 0.000 1.046 122 T CA 1.361 63.470 62.100 0.016 0.000 1.139 122 T CB -0.425 68.426 68.868 -0.027 0.000 0.871 122 T HN 0.604 nan 8.240 nan 0.000 0.454 123 A N 2.126 124.967 122.820 0.036 0.000 1.877 123 A HA -0.170 4.149 4.320 -0.000 0.000 0.216 123 A C 2.143 179.852 177.584 0.208 0.000 1.186 123 A CA 1.766 53.786 52.037 -0.028 0.000 0.620 123 A CB -0.707 17.988 19.000 -0.508 0.000 0.822 123 A HN 0.316 nan 8.150 nan 0.000 0.443 124 D N -1.017 119.580 120.400 0.329 0.000 2.117 124 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 124 D C 1.594 177.985 176.300 0.152 0.000 0.987 124 D CA 1.061 55.248 54.000 0.311 0.000 0.829 124 D CB -0.414 40.594 40.800 0.347 0.000 0.961 124 D HN 0.428 nan 8.370 nan 0.000 0.460 125 F N 0.711 120.685 119.950 0.040 0.000 2.171 125 F HA -0.059 4.468 4.527 -0.000 0.000 0.300 125 F C 2.391 178.183 175.800 -0.012 0.000 1.090 125 F CA 0.626 58.634 58.000 0.013 0.000 1.293 125 F CB -0.281 38.728 39.000 0.015 0.000 1.013 125 F HN -0.045 nan 8.300 nan 0.000 0.486 126 I N -0.632 120.033 120.570 0.157 0.000 2.233 126 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 126 I C 2.449 178.465 176.117 -0.169 0.000 1.093 126 I CA 1.212 62.548 61.300 0.060 0.000 1.380 126 I CB -0.314 37.732 38.000 0.077 0.000 1.067 126 I HN 0.048 nan 8.210 nan 0.000 0.413 127 I N 0.301 120.652 120.570 -0.365 0.000 2.614 127 I HA -0.272 3.898 4.170 -0.000 0.000 0.258 127 I C 1.898 177.735 176.117 -0.466 0.000 1.189 127 I CA 1.329 62.120 61.300 -0.849 0.000 1.462 127 I CB 0.019 37.596 38.000 -0.705 0.000 1.092 127 I HN 0.344 nan 8.210 nan 0.000 0.442 128 Q N -0.479 119.186 119.800 -0.225 0.000 2.360 128 Q HA 0.091 4.431 4.340 -0.000 0.000 0.202 128 Q C 0.708 176.669 176.000 -0.066 0.000 0.915 128 Q CA -0.175 55.550 55.803 -0.130 0.000 0.943 128 Q CB 0.487 29.137 28.738 -0.147 0.000 1.064 128 Q HN 0.221 nan 8.270 nan 0.000 0.511 129 S N 1.365 117.052 115.700 -0.021 0.000 2.548 129 S HA 0.085 4.555 4.470 -0.000 0.000 0.277 129 S C -1.417 173.237 174.600 0.090 0.000 1.315 129 S CA -1.576 56.648 58.200 0.040 0.000 1.050 129 S CB 0.734 63.991 63.200 0.095 0.000 0.918 129 S HN 0.094 nan 8.310 nan 0.000 0.497 130 P HA -0.192 nan 4.420 nan 0.000 0.217 130 P C 0.425 177.818 177.300 0.156 0.000 1.162 130 P CA 1.757 64.873 63.100 0.025 0.000 0.901 130 P CB -0.232 31.397 31.700 -0.118 0.000 0.793 131 H N -2.985 116.158 119.070 0.121 0.000 2.547 131 H HA 0.073 4.629 4.556 -0.000 0.000 0.274 131 H C 1.578 176.983 175.328 0.129 0.000 1.024 131 H CA -0.508 55.603 56.048 0.105 0.000 1.155 131 H CB -0.537 29.273 29.762 0.079 0.000 1.344 131 H HN 0.066 nan 8.280 nan 0.000 0.598 132 F N 1.501 121.542 119.950 0.152 0.000 2.234 132 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 132 F C 1.385 177.273 175.800 0.145 0.000 1.087 132 F CA 1.052 59.114 58.000 0.102 0.000 1.340 132 F CB 0.213 39.245 39.000 0.053 0.000 1.031 132 F HN 0.095 nan 8.300 nan 0.000 0.500 133 N N 0.333 119.160 118.700 0.211 0.000 2.268 133 N HA 0.043 4.783 4.740 -0.000 0.000 0.204 133 N C -0.757 174.797 175.510 0.073 0.000 1.124 133 N CA 0.240 53.385 53.050 0.158 0.000 0.838 133 N CB -0.035 38.572 38.487 0.199 0.000 0.994 133 N HN 0.253 nan 8.380 nan 0.000 0.489 134 D N -0.059 120.380 120.400 0.065 0.000 2.340 134 D HA 0.461 5.101 4.640 -0.000 0.000 0.243 134 D C -0.187 176.085 176.300 -0.047 0.000 0.988 134 D CA -0.560 53.446 54.000 0.009 0.000 0.959 134 D CB 1.590 42.391 40.800 0.002 0.000 1.226 134 D HN -0.015 nan 8.370 nan 0.000 0.509 135 A N 0.257 123.034 122.820 -0.071 0.000 2.363 135 A HA 0.571 4.891 4.320 -0.000 0.000 0.270 135 A C -0.475 177.039 177.584 -0.116 0.000 1.121 135 A CA -0.355 51.640 52.037 -0.070 0.000 0.800 135 A CB 0.684 19.652 19.000 -0.053 0.000 1.052 135 A HN 0.308 nan 8.150 nan 0.000 0.493 136 V N 2.663 122.526 119.914 -0.085 0.000 3.000 136 V HA 0.403 4.523 4.120 -0.000 0.000 0.300 136 V C -1.646 174.431 176.094 -0.028 0.000 1.251 136 V CA -0.871 61.371 62.300 -0.097 0.000 0.972 136 V CB 2.238 33.996 31.823 -0.108 0.000 1.065 136 V HN 0.968 nan 8.190 nan 0.000 0.431 137 D N 4.805 125.195 120.400 -0.017 0.000 2.341 137 D HA 0.607 5.246 4.640 -0.000 0.000 0.245 137 D C -0.029 176.291 176.300 0.034 0.000 1.106 137 D CA 0.546 54.553 54.000 0.012 0.000 0.905 137 D CB 1.303 42.111 40.800 0.013 0.000 1.202 137 D HN 0.767 nan 8.370 nan 0.000 0.426 138 I N -2.070 118.527 120.570 0.045 0.000 2.865 138 I HA 0.408 4.578 4.170 -0.000 0.000 0.302 138 I C -1.189 174.964 176.117 0.061 0.000 1.140 138 I CA -1.250 60.085 61.300 0.059 0.000 1.021 138 I CB 1.533 39.576 38.000 0.071 0.000 1.233 138 I HN -0.113 nan 8.210 nan 0.000 0.427 139 L N 5.204 126.461 121.223 0.056 0.000 2.350 139 L HA 0.606 4.946 4.340 -0.000 0.000 0.275 139 L C 0.030 176.936 176.870 0.061 0.000 1.099 139 L CA -0.349 54.521 54.840 0.050 0.000 0.808 139 L CB 0.893 42.971 42.059 0.032 0.000 1.149 139 L HN 0.729 nan 8.230 nan 0.000 0.442 140 I N 0.105 120.718 120.570 0.071 0.000 2.994 140 I HA 0.617 4.787 4.170 -0.000 0.000 0.306 140 I C -2.728 173.400 176.117 0.018 0.000 1.195 140 I CA -2.303 59.049 61.300 0.086 0.000 1.001 140 I CB 2.506 40.665 38.000 0.265 0.000 1.244 140 I HN 0.308 nan 8.210 nan 0.000 0.437 141 P HA 0.008 nan 4.420 nan 0.000 0.268 141 P C -0.975 176.338 177.300 0.022 0.000 1.205 141 P CA 0.227 63.237 63.100 -0.151 0.000 0.771 141 P CB 0.542 31.995 31.700 -0.412 0.000 0.858 142 D N 1.975 122.408 120.400 0.056 0.000 2.453 142 D HA -0.009 4.631 4.640 -0.000 0.000 0.223 142 D C 0.899 177.304 176.300 0.175 0.000 1.183 142 D CA -0.409 53.666 54.000 0.124 0.000 0.933 142 D CB -0.443 40.407 40.800 0.084 0.000 1.038 142 D HN 0.263 nan 8.370 nan 0.000 0.513 143 Y N 3.592 123.976 120.300 0.140 0.000 2.128 143 Y HA -0.297 4.253 4.550 -0.000 0.000 0.284 143 Y C 2.439 178.470 175.900 0.218 0.000 1.154 143 Y CA 3.035 61.248 58.100 0.189 0.000 1.149 143 Y CB -0.477 38.129 38.460 0.244 0.000 0.976 143 Y HN 0.486 nan 8.280 nan 0.000 0.505 144 Q N 0.257 120.138 119.800 0.134 0.000 2.077 144 Q HA -0.272 4.068 4.340 -0.000 0.000 0.206 144 Q C 2.378 178.353 176.000 -0.041 0.000 0.989 144 Q CA 3.234 59.052 55.803 0.026 0.000 0.853 144 Q CB -1.589 27.200 28.738 0.085 0.000 0.907 144 Q HN 0.657 nan 8.270 nan 0.000 0.418 145 R N -0.600 119.907 120.500 0.010 0.000 2.092 145 R HA -0.054 4.286 4.340 -0.000 0.000 0.231 145 R C 2.149 178.433 176.300 -0.028 0.000 1.119 145 R CA 1.818 57.916 56.100 -0.004 0.000 0.970 145 R CB -1.521 28.794 30.300 0.024 0.000 0.864 145 R HN 0.929 nan 8.270 nan 0.000 0.440 146 Y N 0.429 120.636 120.300 -0.155 0.000 2.145 146 Y HA -0.113 4.437 4.550 -0.000 0.000 0.286 146 Y C 2.110 177.864 175.900 -0.243 0.000 1.145 146 Y CA 1.848 59.841 58.100 -0.178 0.000 1.148 146 Y CB -0.312 38.048 38.460 -0.166 0.000 0.981 146 Y HN 0.189 nan 8.280 nan 0.000 0.507 147 L N 1.047 122.036 121.223 -0.389 0.000 2.056 147 L HA -0.021 4.319 4.340 -0.000 0.000 0.207 147 L C 2.530 179.228 176.870 -0.287 0.000 1.078 147 L CA 2.073 56.650 54.840 -0.440 0.000 0.749 147 L CB -1.402 40.386 42.059 -0.451 0.000 0.901 147 L HN 0.312 nan 8.230 nan 0.000 0.433 148 A N -0.943 121.758 122.820 -0.198 0.000 1.986 148 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 148 A C 1.963 179.464 177.584 -0.139 0.000 1.171 148 A CA 2.111 54.072 52.037 -0.128 0.000 0.640 148 A CB -0.818 18.133 19.000 -0.081 0.000 0.811 148 A HN 0.538 nan 8.150 nan 0.000 0.451 149 D N -0.899 119.389 120.400 -0.186 0.000 2.194 149 D HA -0.035 4.605 4.640 -0.000 0.000 0.204 149 D C 2.100 178.280 176.300 -0.200 0.000 0.964 149 D CA 0.607 54.502 54.000 -0.175 0.000 0.846 149 D CB -0.165 40.526 40.800 -0.182 0.000 0.962 149 D HN 0.325 nan 8.370 nan 0.000 0.490 150 R N -0.114 120.214 120.500 -0.287 0.000 2.280 150 R HA 0.072 4.412 4.340 -0.000 0.000 0.207 150 R C 0.651 176.863 176.300 -0.147 0.000 1.043 150 R CA 0.375 56.328 56.100 -0.245 0.000 1.006 150 R CB 0.080 30.186 30.300 -0.324 0.000 0.885 150 R HN 0.257 nan 8.270 nan 0.000 0.467 151 L N 0.000 121.147 121.223 -0.127 0.000 2.949 151 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 151 L CA 0.000 54.791 54.840 -0.082 0.000 0.813 151 L CB 0.000 42.018 42.059 -0.069 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502