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 1c6p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.765 176.300 -0.891 0.000 1.140 1 M CA 0.000 54.773 55.300 -0.878 0.000 0.988 1 M CB 0.000 31.682 32.600 -1.530 0.000 1.302 2 N N 1.694 119.930 118.700 -0.773 0.000 3.106 2 N HA 0.458 5.197 4.740 -0.001 0.000 0.253 2 N C -0.139 175.197 175.510 -0.290 0.000 1.506 2 N CA -0.657 52.164 53.050 -0.382 0.000 0.876 2 N CB 0.213 38.653 38.487 -0.079 0.000 1.452 2 N HN 0.599 nan 8.380 nan 0.000 0.542 3 I N -0.267 120.264 120.570 -0.064 0.000 2.194 3 I HA -0.043 4.126 4.170 -0.001 0.000 0.246 3 I C 1.171 177.132 176.117 -0.261 0.000 1.093 3 I CA 1.468 62.677 61.300 -0.151 0.000 1.355 3 I CB -0.577 37.300 38.000 -0.206 0.000 1.046 3 I HN 0.601 nan 8.210 nan 0.000 0.413 4 F N 0.875 120.757 119.950 -0.114 0.000 2.113 4 F HA -0.152 4.375 4.527 -0.001 0.000 0.297 4 F C 2.527 178.365 175.800 0.063 0.000 1.103 4 F CA 1.796 59.785 58.000 -0.017 0.000 1.248 4 F CB -0.734 38.244 39.000 -0.037 0.000 0.999 4 F HN 0.097 nan 8.300 nan 0.000 0.475 5 E N -0.123 120.136 120.200 0.099 0.000 2.110 5 E HA -0.261 4.088 4.350 -0.001 0.000 0.193 5 E C 2.217 178.751 176.600 -0.110 0.000 0.988 5 E CA 1.255 57.638 56.400 -0.028 0.000 0.804 5 E CB -0.271 29.329 29.700 -0.166 0.000 0.745 5 E HN 0.417 nan 8.360 nan 0.000 0.458 6 M N 0.648 120.104 119.600 -0.241 0.000 2.065 6 M HA -0.209 4.271 4.480 -0.001 0.000 0.259 6 M C 2.178 178.380 176.300 -0.164 0.000 1.069 6 M CA 1.578 56.654 55.300 -0.374 0.000 1.110 6 M CB -0.057 32.303 32.600 -0.400 0.000 1.328 6 M HN 0.125 nan 8.290 nan 0.000 0.405 7 L N -0.274 120.884 121.223 -0.109 0.000 2.131 7 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 7 L C 2.594 179.404 176.870 -0.100 0.000 1.092 7 L CA 1.142 55.917 54.840 -0.109 0.000 0.759 7 L CB -0.587 41.330 42.059 -0.237 0.000 0.903 7 L HN 0.337 nan 8.230 nan 0.000 0.435 8 R N 0.722 121.189 120.500 -0.054 0.000 2.120 8 R HA -0.139 4.200 4.340 -0.001 0.000 0.234 8 R C 1.971 178.231 176.300 -0.066 0.000 1.123 8 R CA 1.580 57.591 56.100 -0.149 0.000 0.975 8 R CB -0.468 29.790 30.300 -0.071 0.000 0.866 8 R HN 0.298 nan 8.270 nan 0.000 0.446 9 I N 0.262 120.833 120.570 0.001 0.000 2.233 9 I HA -0.204 3.965 4.170 -0.001 0.000 0.243 9 I C 1.406 177.571 176.117 0.082 0.000 1.093 9 I CA 1.439 62.777 61.300 0.062 0.000 1.380 9 I CB -0.243 37.860 38.000 0.171 0.000 1.067 9 I HN 0.178 nan 8.210 nan 0.000 0.413 10 D N 0.411 120.880 120.400 0.114 0.000 2.183 10 D HA -0.126 4.513 4.640 -0.001 0.000 0.203 10 D C 2.041 178.390 176.300 0.082 0.000 0.969 10 D CA 1.046 55.121 54.000 0.124 0.000 0.842 10 D CB -0.041 40.868 40.800 0.182 0.000 0.957 10 D HN 0.330 nan 8.370 nan 0.000 0.484 11 E N 0.066 120.291 120.200 0.041 0.000 2.364 11 E HA 0.207 4.557 4.350 -0.001 0.000 0.196 11 E C 1.376 177.988 176.600 0.021 0.000 0.990 11 E CA 0.472 56.916 56.400 0.072 0.000 0.886 11 E CB 0.744 30.491 29.700 0.078 0.000 0.866 11 E HN 0.198 nan 8.360 nan 0.000 0.493 12 G N 1.553 110.329 108.800 -0.040 0.000 2.741 12 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.222 12 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.222 12 G C -0.988 173.854 174.900 -0.096 0.000 1.364 12 G CA -0.156 44.901 45.100 -0.073 0.000 0.866 12 G HN 0.197 nan 8.290 nan 0.000 0.555 13 L N -0.320 120.843 121.223 -0.101 0.000 2.482 13 L HA 0.867 5.206 4.340 -0.001 0.000 0.269 13 L C -0.279 176.544 176.870 -0.080 0.000 0.967 13 L CA -0.678 54.115 54.840 -0.078 0.000 0.851 13 L CB 1.682 43.694 42.059 -0.077 0.000 1.242 13 L HN 0.822 nan 8.230 nan 0.000 0.404 14 R N 4.947 125.422 120.500 -0.042 0.000 2.561 14 R HA 0.523 4.862 4.340 -0.001 0.000 0.297 14 R C 0.225 176.574 176.300 0.081 0.000 0.969 14 R CA -0.720 55.349 56.100 -0.052 0.000 0.879 14 R CB 2.047 32.178 30.300 -0.283 0.000 1.178 14 R HN 0.733 nan 8.270 nan 0.000 0.445 15 L N 1.363 122.619 121.223 0.056 0.000 2.509 15 L HA 0.154 4.494 4.340 -0.001 0.000 0.222 15 L C 0.174 177.099 176.870 0.091 0.000 1.123 15 L CA 0.863 55.745 54.840 0.070 0.000 0.856 15 L CB -0.040 42.041 42.059 0.036 0.000 0.985 15 L HN 0.355 nan 8.230 nan 0.000 0.456 16 K N -0.026 120.446 120.400 0.120 0.000 2.208 16 K HA 0.473 4.793 4.320 -0.001 0.000 0.247 16 K C -0.301 176.429 176.600 0.217 0.000 0.953 16 K CA -0.638 55.725 56.287 0.126 0.000 0.837 16 K CB 2.278 34.842 32.500 0.107 0.000 1.131 16 K HN -0.137 nan 8.250 nan 0.000 0.431 17 I N 3.721 124.380 120.570 0.148 0.000 2.775 17 I HA -0.063 4.107 4.170 -0.001 0.000 0.290 17 I C -0.268 176.009 176.117 0.267 0.000 1.203 17 I CA 0.518 61.906 61.300 0.146 0.000 1.433 17 I CB -0.118 37.901 38.000 0.031 0.000 1.354 17 I HN 0.576 nan 8.210 nan 0.000 0.579 18 Y N 4.506 124.910 120.300 0.172 0.000 2.677 18 Y HA 0.640 5.190 4.550 -0.001 0.000 0.334 18 Y C -1.193 174.821 175.900 0.190 0.000 1.154 18 Y CA -1.595 56.603 58.100 0.164 0.000 1.070 18 Y CB 0.881 39.399 38.460 0.097 0.000 1.294 18 Y HN 0.253 nan 8.280 nan 0.000 0.475 19 K N 1.981 122.505 120.400 0.207 0.000 2.159 19 K HA 0.231 4.550 4.320 -0.001 0.000 0.266 19 K C -0.909 175.758 176.600 0.111 0.000 0.975 19 K CA -0.839 55.447 56.287 -0.003 0.000 0.865 19 K CB 1.286 33.724 32.500 -0.103 0.000 1.087 19 K HN 0.848 nan 8.250 nan 0.000 0.446 20 D N 0.433 120.830 120.400 -0.004 0.000 2.398 20 D HA -0.070 4.570 4.640 -0.001 0.000 0.264 20 D C 1.158 177.476 176.300 0.031 0.000 1.263 20 D CA -0.167 53.895 54.000 0.103 0.000 1.037 20 D CB -0.087 40.761 40.800 0.079 0.000 1.101 20 D HN 0.570 nan 8.370 nan 0.000 0.551 21 T N -2.899 111.683 114.554 0.047 0.000 2.881 21 T HA -0.146 4.203 4.350 -0.001 0.000 0.270 21 T C 1.044 175.692 174.700 -0.088 0.000 1.068 21 T CA 0.964 63.064 62.100 -0.000 0.000 1.131 21 T CB -0.279 68.608 68.868 0.032 0.000 0.871 21 T HN 0.427 nan 8.240 nan 0.000 0.479 22 E N 1.044 121.131 120.200 -0.188 0.000 2.479 22 E HA 0.247 4.596 4.350 -0.001 0.000 0.193 22 E C 1.584 177.792 176.600 -0.654 0.000 1.049 22 E CA 0.514 56.667 56.400 -0.412 0.000 0.870 22 E CB -0.021 29.372 29.700 -0.513 0.000 0.944 22 E HN 0.748 nan 8.360 nan 0.000 0.492 23 G N 1.307 109.833 108.800 -0.456 0.000 2.132 23 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.234 23 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.234 23 G C -0.354 174.273 174.900 -0.455 0.000 0.989 23 G CA -0.098 44.767 45.100 -0.393 0.000 0.676 23 G HN 0.129 nan 8.290 nan 0.000 0.522 24 Y N -0.405 119.785 120.300 -0.182 0.000 2.352 24 Y HA 0.627 5.176 4.550 -0.001 0.000 0.326 24 Y C 0.745 176.501 175.900 -0.240 0.000 1.166 24 Y CA -2.177 55.789 58.100 -0.223 0.000 1.182 24 Y CB 0.494 38.883 38.460 -0.118 0.000 1.216 24 Y HN 0.165 nan 8.280 nan 0.000 0.474 25 Y N 1.381 121.735 120.300 0.091 0.000 2.544 25 Y HA 0.268 4.817 4.550 -0.001 0.000 0.330 25 Y C 0.663 176.478 175.900 -0.141 0.000 1.136 25 Y CA 0.159 58.229 58.100 -0.051 0.000 1.417 25 Y CB 0.100 38.549 38.460 -0.018 0.000 1.229 25 Y HN 0.480 nan 8.280 nan 0.000 0.532 26 T N 4.460 118.907 114.554 -0.178 0.000 2.864 26 T HA 0.715 5.064 4.350 -0.001 0.000 0.299 26 T C -1.268 173.189 174.700 -0.404 0.000 1.166 26 T CA -0.703 61.188 62.100 -0.348 0.000 1.007 26 T CB 2.153 70.642 68.868 -0.631 0.000 1.219 26 T HN 0.495 nan 8.240 nan 0.000 0.506 27 I N -0.410 120.127 120.570 -0.054 0.000 3.102 27 I HA 0.616 4.785 4.170 -0.001 0.000 0.310 27 I C 0.559 176.866 176.117 0.316 0.000 1.246 27 I CA 0.433 61.847 61.300 0.190 0.000 0.979 27 I CB 1.629 39.715 38.000 0.144 0.000 1.267 27 I HN 0.933 nan 8.210 nan 0.000 0.451 28 G N 4.246 113.230 108.800 0.306 0.000 2.556 28 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.283 28 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.283 28 G C 0.002 175.014 174.900 0.187 0.000 1.177 28 G CA 0.323 45.543 45.100 0.200 0.000 0.978 28 G HN 0.791 nan 8.290 nan 0.000 0.554 29 I N 2.777 123.416 120.570 0.116 0.000 2.410 29 I HA 0.462 4.632 4.170 -0.001 0.000 0.288 29 I C 1.488 177.760 176.117 0.258 0.000 1.106 29 I CA 0.867 62.152 61.300 -0.026 0.000 1.389 29 I CB -0.046 37.574 38.000 -0.634 0.000 1.561 29 I HN 1.795 nan 8.210 nan 0.000 0.605 30 G N 2.134 111.145 108.800 0.351 0.000 2.176 30 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.252 30 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.252 30 G C 0.157 175.220 174.900 0.271 0.000 1.024 30 G CA -0.045 45.297 45.100 0.403 0.000 0.755 30 G HN 0.725 nan 8.290 nan 0.000 0.507 31 H N -0.312 118.855 119.070 0.162 0.000 2.911 31 H HA 0.526 5.082 4.556 -0.001 0.000 0.273 31 H C 0.717 176.039 175.328 -0.011 0.000 1.157 31 H CA -0.734 55.348 56.048 0.056 0.000 1.402 31 H CB 0.389 30.209 29.762 0.097 0.000 1.463 31 H HN 0.415 nan 8.280 nan 0.000 0.475 32 L N 5.532 126.496 121.223 -0.433 0.000 2.455 32 L HA 0.073 4.413 4.340 -0.001 0.000 0.272 32 L C -0.155 176.525 176.870 -0.318 0.000 1.174 32 L CA 0.396 55.062 54.840 -0.289 0.000 0.869 32 L CB 0.369 42.285 42.059 -0.238 0.000 1.130 32 L HN 0.855 nan 8.230 nan 0.000 0.474 33 L N 3.113 124.277 121.223 -0.097 0.000 2.221 33 L HA 0.263 4.603 4.340 -0.001 0.000 0.202 33 L C 0.789 177.638 176.870 -0.036 0.000 1.074 33 L CA 0.743 55.577 54.840 -0.010 0.000 0.795 33 L CB -0.056 42.047 42.059 0.073 0.000 0.960 33 L HN 0.810 nan 8.230 nan 0.000 0.458 34 T N -1.674 112.860 114.554 -0.034 0.000 2.977 34 T HA 0.184 4.533 4.350 -0.001 0.000 0.345 34 T C -0.472 174.141 174.700 -0.144 0.000 1.562 34 T CA -0.673 61.387 62.100 -0.067 0.000 1.090 34 T CB 1.327 70.201 68.868 0.010 0.000 1.383 34 T HN 0.036 nan 8.240 nan 0.000 0.484 35 K N 1.283 121.508 120.400 -0.292 0.000 2.444 35 K HA 0.180 4.500 4.320 -0.001 0.000 0.193 35 K C 1.012 177.508 176.600 -0.172 0.000 1.024 35 K CA -0.045 55.901 56.287 -0.568 0.000 1.077 35 K CB 0.264 32.270 32.500 -0.823 0.000 0.833 35 K HN 0.472 nan 8.250 nan 0.000 0.517 36 S N 2.419 118.099 115.700 -0.035 0.000 2.580 36 S HA 0.137 4.606 4.470 -0.001 0.000 0.274 36 S C -1.882 172.811 174.600 0.156 0.000 1.329 36 S CA -1.302 56.930 58.200 0.053 0.000 1.036 36 S CB 0.741 63.967 63.200 0.043 0.000 0.919 36 S HN -0.030 nan 8.310 nan 0.000 0.515 37 P HA 0.161 nan 4.420 nan 0.000 0.255 37 P C -0.269 177.188 177.300 0.262 0.000 1.427 37 P CA -0.070 63.128 63.100 0.162 0.000 0.863 37 P CB -0.184 31.569 31.700 0.089 0.000 1.444 38 S N 0.546 116.397 115.700 0.252 0.000 2.429 38 S HA 0.260 4.729 4.470 -0.001 0.000 0.302 38 S C 0.898 175.546 174.600 0.079 0.000 1.115 38 S CA -0.722 57.577 58.200 0.165 0.000 1.095 38 S CB 0.560 63.803 63.200 0.072 0.000 0.987 38 S HN -0.079 nan 8.310 nan 0.000 0.474 39 L N 5.870 127.061 121.223 -0.054 0.000 2.141 39 L HA 0.026 4.365 4.340 -0.001 0.000 0.209 39 L C 1.997 178.702 176.870 -0.276 0.000 1.094 39 L CA 1.793 56.371 54.840 -0.436 0.000 0.763 39 L CB -0.850 41.025 42.059 -0.306 0.000 0.908 39 L HN 0.830 nan 8.230 nan 0.000 0.437 40 N N -0.599 118.028 118.700 -0.122 0.000 2.120 40 N HA -0.177 4.562 4.740 -0.001 0.000 0.188 40 N C 1.774 177.243 175.510 -0.068 0.000 1.024 40 N CA 1.244 54.247 53.050 -0.079 0.000 0.852 40 N CB 0.011 38.476 38.487 -0.036 0.000 1.003 40 N HN 0.517 nan 8.380 nan 0.000 0.424 41 A N 1.235 124.026 122.820 -0.047 0.000 1.902 41 A HA -0.063 4.256 4.320 -0.001 0.000 0.217 41 A C 2.341 179.900 177.584 -0.041 0.000 1.181 41 A CA 1.836 53.858 52.037 -0.024 0.000 0.623 41 A CB -0.775 18.231 19.000 0.010 0.000 0.818 41 A HN 0.389 nan 8.150 nan 0.000 0.443 42 A N -0.349 122.417 122.820 -0.090 0.000 1.902 42 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 42 A C 2.116 179.643 177.584 -0.096 0.000 1.181 42 A CA 1.921 53.896 52.037 -0.104 0.000 0.623 42 A CB -0.445 18.370 19.000 -0.308 0.000 0.818 42 A HN 0.541 nan 8.150 nan 0.000 0.443 43 K N -0.447 119.876 120.400 -0.128 0.000 2.057 43 K HA -0.120 4.199 4.320 -0.001 0.000 0.207 43 K C 2.493 179.068 176.600 -0.043 0.000 1.049 43 K CA 1.383 57.621 56.287 -0.083 0.000 0.931 43 K CB -0.200 32.248 32.500 -0.086 0.000 0.714 43 K HN 0.481 nan 8.250 nan 0.000 0.440 44 S N 0.955 116.632 115.700 -0.039 0.000 2.348 44 S HA -0.167 4.302 4.470 -0.001 0.000 0.221 44 S C 1.813 176.407 174.600 -0.010 0.000 1.033 44 S CA 1.246 59.434 58.200 -0.021 0.000 1.010 44 S CB -0.133 63.057 63.200 -0.017 0.000 0.891 44 S HN 0.196 nan 8.310 nan 0.000 0.442 45 E N 0.805 121.002 120.200 -0.005 0.000 2.160 45 E HA -0.117 4.232 4.350 -0.001 0.000 0.195 45 E C 2.050 178.666 176.600 0.025 0.000 0.991 45 E CA 0.830 57.239 56.400 0.015 0.000 0.810 45 E CB -0.573 29.142 29.700 0.024 0.000 0.742 45 E HN 0.494 nan 8.360 nan 0.000 0.466 46 L N 1.767 122.998 121.223 0.013 0.000 2.056 46 L HA -0.141 4.198 4.340 -0.001 0.000 0.207 46 L C 1.481 178.350 176.870 -0.001 0.000 1.078 46 L CA 1.869 56.717 54.840 0.014 0.000 0.749 46 L CB -0.455 41.605 42.059 0.003 0.000 0.901 46 L HN -0.114 nan 8.230 nan 0.000 0.433 47 D N -0.275 120.122 120.400 -0.005 0.000 2.144 47 D HA -0.225 4.414 4.640 -0.001 0.000 0.199 47 D C 2.098 178.395 176.300 -0.005 0.000 0.984 47 D CA 1.383 55.379 54.000 -0.007 0.000 0.834 47 D CB -0.050 40.745 40.800 -0.009 0.000 0.955 47 D HN 0.433 nan 8.370 nan 0.000 0.465 48 K N 0.812 121.211 120.400 -0.000 0.000 2.057 48 K HA -0.077 4.243 4.320 -0.001 0.000 0.207 48 K C 1.989 178.591 176.600 0.003 0.000 1.049 48 K CA 1.325 57.614 56.287 0.003 0.000 0.931 48 K CB -0.029 32.476 32.500 0.007 0.000 0.714 48 K HN 0.014 nan 8.250 nan 0.000 0.440 49 A N 1.048 123.870 122.820 0.004 0.000 1.930 49 A HA -0.083 4.236 4.320 -0.001 0.000 0.217 49 A C 1.978 179.542 177.584 -0.033 0.000 1.175 49 A CA 1.218 53.247 52.037 -0.014 0.000 0.627 49 A CB -0.336 18.647 19.000 -0.029 0.000 0.815 49 A HN 0.317 nan 8.150 nan 0.000 0.443 50 I N -1.661 118.892 120.570 -0.029 0.000 2.703 50 I HA 0.110 4.280 4.170 -0.001 0.000 0.259 50 I C 1.830 177.939 176.117 -0.013 0.000 1.151 50 I CA 1.452 62.737 61.300 -0.025 0.000 1.470 50 I CB -1.512 36.476 38.000 -0.021 0.000 1.112 50 I HN 0.535 nan 8.210 nan 0.000 0.437 51 G N 2.596 111.391 108.800 -0.009 0.000 2.130 51 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.216 51 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.216 51 G C 0.357 175.254 174.900 -0.005 0.000 0.999 51 G CA 0.355 45.452 45.100 -0.006 0.000 0.686 51 G HN 0.597 nan 8.290 nan 0.000 0.515 52 R N -1.912 118.585 120.500 -0.005 0.000 2.741 52 R HA 0.502 4.842 4.340 -0.001 0.000 0.274 52 R C -1.337 174.960 176.300 -0.005 0.000 1.029 52 R CA -0.949 55.148 56.100 -0.005 0.000 0.880 52 R CB 0.133 30.431 30.300 -0.004 0.000 1.264 52 R HN 0.020 nan 8.270 nan 0.000 0.465 53 N N 0.539 119.236 118.700 -0.005 0.000 2.415 53 N HA 0.079 4.819 4.740 -0.001 0.000 0.246 53 N C 0.545 176.052 175.510 -0.005 0.000 1.078 53 N CA 0.218 53.265 53.050 -0.006 0.000 0.942 53 N CB 1.362 39.846 38.487 -0.006 0.000 1.140 53 N HN 0.660 nan 8.380 nan 0.000 0.501 54 T N -0.028 114.522 114.554 -0.006 0.000 3.051 54 T HA 0.057 4.407 4.350 -0.001 0.000 0.255 54 T C 0.828 175.526 174.700 -0.004 0.000 1.085 54 T CA -0.007 62.091 62.100 -0.004 0.000 1.109 54 T CB -0.084 68.782 68.868 -0.002 0.000 0.921 54 T HN 0.494 nan 8.240 nan 0.000 0.488 55 N N 0.965 119.660 118.700 -0.009 0.000 2.754 55 N HA -0.150 4.589 4.740 -0.001 0.000 0.248 55 N C 0.932 176.436 175.510 -0.010 0.000 1.093 55 N CA 1.402 54.446 53.050 -0.011 0.000 0.699 55 N CB -1.643 36.841 38.487 -0.006 0.000 1.016 55 N HN 1.132 nan 8.380 nan 0.000 0.552 56 G N -2.652 106.140 108.800 -0.013 0.000 2.155 56 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.257 56 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.257 56 G C -0.053 174.856 174.900 0.016 0.000 0.983 56 G CA 0.602 45.697 45.100 -0.009 0.000 0.676 56 G HN 0.925 nan 8.290 nan 0.000 0.528 57 V N 1.606 121.530 119.914 0.016 0.000 2.656 57 V HA 0.789 4.908 4.120 -0.001 0.000 0.307 57 V C 0.456 176.563 176.094 0.022 0.000 1.051 57 V CA -0.448 61.868 62.300 0.026 0.000 0.893 57 V CB 1.924 33.759 31.823 0.020 0.000 0.999 57 V HN 0.718 nan 8.190 nan 0.000 0.426 58 I N 0.909 121.497 120.570 0.030 0.000 3.108 58 I HA 0.888 5.058 4.170 -0.001 0.000 0.312 58 I C 0.217 176.348 176.117 0.023 0.000 1.095 58 I CA -0.595 60.718 61.300 0.023 0.000 1.000 58 I CB 2.587 40.601 38.000 0.023 0.000 1.229 58 I HN 0.665 nan 8.210 nan 0.000 0.454 59 T N -0.839 113.726 114.554 0.018 0.000 2.881 59 T HA 0.297 4.646 4.350 -0.001 0.000 0.278 59 T C 0.799 175.512 174.700 0.021 0.000 0.982 59 T CA -0.466 61.644 62.100 0.016 0.000 0.989 59 T CB 1.752 70.627 68.868 0.011 0.000 1.058 59 T HN 0.900 nan 8.240 nan 0.000 0.529 60 K N 0.095 120.506 120.400 0.018 0.000 2.032 60 K HA -0.183 4.136 4.320 -0.001 0.000 0.209 60 K C 1.555 178.171 176.600 0.028 0.000 1.048 60 K CA 1.909 58.208 56.287 0.020 0.000 0.927 60 K CB -0.384 32.122 32.500 0.011 0.000 0.712 60 K HN 0.626 nan 8.250 nan 0.000 0.441 61 D N 0.688 121.101 120.400 0.022 0.000 2.123 61 D HA -0.150 4.489 4.640 -0.001 0.000 0.196 61 D C 1.725 178.045 176.300 0.033 0.000 0.992 61 D CA 1.282 55.297 54.000 0.024 0.000 0.833 61 D CB -0.007 40.801 40.800 0.014 0.000 0.954 61 D HN 0.346 nan 8.370 nan 0.000 0.455 62 E N 0.132 120.347 120.200 0.026 0.000 2.077 62 E HA -0.124 4.226 4.350 -0.001 0.000 0.193 62 E C 2.092 178.714 176.600 0.037 0.000 0.989 62 E CA 0.956 57.369 56.400 0.022 0.000 0.800 62 E CB -0.073 29.633 29.700 0.011 0.000 0.746 62 E HN 0.212 nan 8.360 nan 0.000 0.452 63 A N 1.342 124.192 122.820 0.049 0.000 1.908 63 A HA -0.263 4.057 4.320 -0.001 0.000 0.218 63 A C 1.943 179.613 177.584 0.144 0.000 1.181 63 A CA 1.603 53.686 52.037 0.077 0.000 0.627 63 A CB -0.426 18.612 19.000 0.063 0.000 0.818 63 A HN 0.169 nan 8.150 nan 0.000 0.445 64 E N -0.721 119.563 120.200 0.140 0.000 2.106 64 E HA -0.178 4.172 4.350 -0.001 0.000 0.192 64 E C 2.095 178.827 176.600 0.220 0.000 0.984 64 E CA 1.220 57.755 56.400 0.225 0.000 0.806 64 E CB -0.076 29.707 29.700 0.138 0.000 0.750 64 E HN 0.638 nan 8.360 nan 0.000 0.458 65 K N 0.747 121.221 120.400 0.123 0.000 2.057 65 K HA -0.138 4.182 4.320 -0.001 0.000 0.207 65 K C 2.110 178.780 176.600 0.116 0.000 1.049 65 K CA 0.842 57.185 56.287 0.092 0.000 0.931 65 K CB -0.017 32.510 32.500 0.044 0.000 0.714 65 K HN 0.089 nan 8.250 nan 0.000 0.440 66 L N 0.212 121.497 121.223 0.103 0.000 2.042 66 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 66 L C 2.444 179.483 176.870 0.280 0.000 1.076 66 L CA 1.128 56.015 54.840 0.079 0.000 0.749 66 L CB -0.536 41.477 42.059 -0.077 0.000 0.893 66 L HN 0.218 nan 8.230 nan 0.000 0.432 67 F N 1.334 121.390 119.950 0.177 0.000 2.095 67 F HA -0.232 4.295 4.527 -0.001 0.000 0.298 67 F C 2.498 178.489 175.800 0.318 0.000 1.104 67 F CA 1.536 59.707 58.000 0.285 0.000 1.232 67 F CB -0.603 38.551 39.000 0.255 0.000 0.987 67 F HN 0.107 nan 8.300 nan 0.000 0.475 68 N N 0.496 119.323 118.700 0.212 0.000 2.104 68 N HA -0.220 4.519 4.740 -0.001 0.000 0.190 68 N C 1.830 177.409 175.510 0.114 0.000 1.024 68 N CA 1.792 54.933 53.050 0.152 0.000 0.853 68 N CB -0.464 38.084 38.487 0.102 0.000 1.008 68 N HN 0.545 nan 8.380 nan 0.000 0.424 69 Q N 0.295 120.169 119.800 0.123 0.000 2.124 69 Q HA -0.107 4.232 4.340 -0.001 0.000 0.202 69 Q C 1.116 177.183 176.000 0.111 0.000 0.977 69 Q CA 1.056 56.918 55.803 0.098 0.000 0.850 69 Q CB 0.027 28.817 28.738 0.087 0.000 0.901 69 Q HN 0.337 nan 8.270 nan 0.000 0.429 70 D N -0.114 120.398 120.400 0.187 0.000 2.149 70 D HA -0.096 4.543 4.640 -0.001 0.000 0.201 70 D C 1.977 178.394 176.300 0.196 0.000 0.972 70 D CA 0.753 54.876 54.000 0.206 0.000 0.835 70 D CB -0.055 40.935 40.800 0.317 0.000 0.966 70 D HN 0.046 nan 8.370 nan 0.000 0.476 71 V N 1.107 121.079 119.914 0.097 0.000 2.295 71 V HA -0.236 3.883 4.120 -0.001 0.000 0.246 71 V C 2.091 178.154 176.094 -0.052 0.000 1.049 71 V CA 1.767 64.010 62.300 -0.095 0.000 1.024 71 V CB -0.441 31.018 31.823 -0.605 0.000 0.648 71 V HN 0.045 nan 8.190 nan 0.000 0.447 72 D N 0.074 120.465 120.400 -0.014 0.000 2.116 72 D HA -0.181 4.458 4.640 -0.001 0.000 0.193 72 D C 2.141 178.438 176.300 -0.005 0.000 0.998 72 D CA 1.673 55.675 54.000 0.003 0.000 0.836 72 D CB -0.217 40.603 40.800 0.035 0.000 0.951 72 D HN 0.393 nan 8.370 nan 0.000 0.449 73 A N 0.259 123.086 122.820 0.012 0.000 1.933 73 A HA -0.012 4.307 4.320 -0.001 0.000 0.218 73 A C 2.293 179.865 177.584 -0.019 0.000 1.175 73 A CA 2.163 54.199 52.037 -0.002 0.000 0.628 73 A CB -0.903 18.101 19.000 0.007 0.000 0.814 73 A HN 0.288 nan 8.150 nan 0.000 0.444 74 A N -0.539 122.281 122.820 -0.001 0.000 1.902 74 A HA 0.002 4.322 4.320 -0.001 0.000 0.217 74 A C 2.227 179.771 177.584 -0.066 0.000 1.181 74 A CA 1.789 53.823 52.037 -0.006 0.000 0.623 74 A CB -0.907 18.143 19.000 0.084 0.000 0.818 74 A HN 0.388 nan 8.150 nan 0.000 0.443 75 V N 0.373 120.236 119.914 -0.086 0.000 2.295 75 V HA -0.232 3.888 4.120 -0.001 0.000 0.246 75 V C 2.714 178.701 176.094 -0.179 0.000 1.049 75 V CA 2.002 64.202 62.300 -0.167 0.000 1.024 75 V CB -0.814 30.938 31.823 -0.119 0.000 0.648 75 V HN 0.461 nan 8.190 nan 0.000 0.447 76 R N 0.630 121.069 120.500 -0.102 0.000 2.096 76 R HA -0.077 4.262 4.340 -0.001 0.000 0.235 76 R C 2.472 178.719 176.300 -0.089 0.000 1.127 76 R CA 1.443 57.492 56.100 -0.084 0.000 0.968 76 R CB -1.467 28.804 30.300 -0.047 0.000 0.861 76 R HN 0.565 nan 8.270 nan 0.000 0.440 77 G N 1.586 110.338 108.800 -0.080 0.000 2.476 77 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.218 77 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.218 77 G C 1.647 176.492 174.900 -0.092 0.000 1.164 77 G CA 0.783 45.840 45.100 -0.072 0.000 0.768 77 G HN 0.236 nan 8.290 nan 0.000 0.560 78 I N 0.494 120.980 120.570 -0.140 0.000 2.163 78 I HA -0.166 4.004 4.170 -0.001 0.000 0.243 78 I C 2.712 178.730 176.117 -0.165 0.000 1.085 78 I CA 0.878 62.074 61.300 -0.174 0.000 1.347 78 I CB -0.211 37.581 38.000 -0.346 0.000 1.044 78 I HN 0.135 nan 8.210 nan 0.000 0.408 79 L N -0.023 121.077 121.223 -0.205 0.000 2.191 79 L HA -0.157 4.182 4.340 -0.001 0.000 0.212 79 L C 2.405 179.233 176.870 -0.070 0.000 1.103 79 L CA 1.079 55.836 54.840 -0.139 0.000 0.769 79 L CB -0.606 41.374 42.059 -0.131 0.000 0.908 79 L HN 0.219 nan 8.230 nan 0.000 0.438 80 R N -0.297 120.164 120.500 -0.065 0.000 2.297 80 R HA 0.062 4.402 4.340 -0.001 0.000 0.197 80 R C 0.576 176.859 176.300 -0.029 0.000 0.943 80 R CA -0.032 56.044 56.100 -0.039 0.000 1.038 80 R CB -0.249 30.030 30.300 -0.035 0.000 0.957 80 R HN 0.281 nan 8.270 nan 0.000 0.484 81 N N 0.881 119.561 118.700 -0.033 0.000 2.419 81 N HA 0.109 4.848 4.740 -0.001 0.000 0.264 81 N C 0.515 176.022 175.510 -0.006 0.000 1.031 81 N CA 0.086 53.125 53.050 -0.019 0.000 0.951 81 N CB 1.764 40.238 38.487 -0.022 0.000 1.101 81 N HN -0.014 nan 8.380 nan 0.000 0.488 82 A N 4.689 127.509 122.820 -0.001 0.000 2.024 82 A HA -0.124 4.195 4.320 -0.001 0.000 0.220 82 A C 1.886 179.479 177.584 0.014 0.000 1.164 82 A CA 1.243 53.284 52.037 0.007 0.000 0.643 82 A CB -0.051 18.952 19.000 0.005 0.000 0.806 82 A HN 0.643 nan 8.150 nan 0.000 0.451 83 K N -0.637 119.771 120.400 0.014 0.000 2.186 83 K HA 0.188 4.507 4.320 -0.001 0.000 0.202 83 K C 1.757 178.375 176.600 0.030 0.000 1.052 83 K CA 0.697 56.996 56.287 0.020 0.000 0.965 83 K CB -0.314 32.198 32.500 0.020 0.000 0.746 83 K HN 0.546 nan 8.250 nan 0.000 0.457 84 L N 0.529 121.768 121.223 0.027 0.000 2.168 84 L HA 0.031 4.370 4.340 -0.001 0.000 0.203 84 L C 2.562 179.481 176.870 0.081 0.000 1.078 84 L CA 0.676 55.543 54.840 0.045 0.000 0.780 84 L CB -0.330 41.738 42.059 0.016 0.000 0.939 84 L HN 0.056 nan 8.230 nan 0.000 0.451 85 K N 0.627 121.058 120.400 0.052 0.000 2.044 85 K HA -0.184 4.135 4.320 -0.001 0.000 0.210 85 K C -0.622 176.057 176.600 0.131 0.000 1.049 85 K CA 1.758 58.093 56.287 0.081 0.000 0.927 85 K CB -0.758 31.763 32.500 0.035 0.000 0.713 85 K HN 0.175 nan 8.250 nan 0.000 0.443 86 P HA -0.104 nan 4.420 nan 0.000 0.218 86 P C 1.355 178.710 177.300 0.092 0.000 1.149 86 P CA 0.930 64.076 63.100 0.078 0.000 0.817 86 P CB 0.046 31.774 31.700 0.047 0.000 0.785 87 V N -1.164 118.813 119.914 0.106 0.000 2.323 87 V HA -0.237 3.883 4.120 -0.001 0.000 0.244 87 V C 2.454 178.634 176.094 0.143 0.000 1.041 87 V CA 1.522 63.886 62.300 0.107 0.000 1.025 87 V CB -1.560 30.320 31.823 0.096 0.000 0.656 87 V HN -0.016 nan 8.190 nan 0.000 0.451 88 Y N 1.656 121.989 120.300 0.054 0.000 2.128 88 Y HA -0.288 4.261 4.550 -0.003 0.000 0.284 88 Y C 2.333 178.266 175.900 0.055 0.000 1.154 88 Y CA 2.180 60.316 58.100 0.060 0.000 1.149 88 Y CB -0.316 38.168 38.460 0.041 0.000 0.976 88 Y HN 0.295 nan 8.280 nan 0.000 0.505 89 D N -0.805 119.697 120.400 0.170 0.000 2.218 89 D HA -0.152 4.487 4.640 -0.001 0.000 0.204 89 D C 2.383 178.688 176.300 0.008 0.000 0.976 89 D CA 1.535 55.582 54.000 0.080 0.000 0.853 89 D CB -0.393 40.475 40.800 0.114 0.000 0.939 89 D HN 0.506 nan 8.370 nan 0.000 0.481 90 S N -0.621 115.095 115.700 0.028 0.000 2.489 90 S HA 0.008 4.477 4.470 -0.001 0.000 0.228 90 S C 1.041 175.666 174.600 0.042 0.000 0.995 90 S CA -0.042 58.178 58.200 0.033 0.000 0.934 90 S CB -0.147 63.081 63.200 0.046 0.000 0.771 90 S HN 0.093 nan 8.310 nan 0.000 0.522 91 L N 2.893 124.118 121.223 0.004 0.000 2.421 91 L HA 0.365 4.704 4.340 -0.001 0.000 0.263 91 L C 0.596 177.423 176.870 -0.071 0.000 1.122 91 L CA -0.954 53.898 54.840 0.019 0.000 0.804 91 L CB 0.461 42.506 42.059 -0.022 0.000 1.150 91 L HN 0.365 nan 8.230 nan 0.000 0.457 92 D N 0.976 121.340 120.400 -0.060 0.000 2.384 92 D HA 0.065 4.704 4.640 -0.001 0.000 0.244 92 D C 0.762 176.965 176.300 -0.161 0.000 1.251 92 D CA -0.093 53.847 54.000 -0.101 0.000 0.961 92 D CB 1.295 42.027 40.800 -0.113 0.000 1.116 92 D HN 0.570 nan 8.370 nan 0.000 0.484 93 A N 0.715 123.455 122.820 -0.133 0.000 1.902 93 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 93 A C 2.407 179.891 177.584 -0.166 0.000 1.181 93 A CA 1.616 53.583 52.037 -0.117 0.000 0.623 93 A CB -0.923 18.056 19.000 -0.035 0.000 0.818 93 A HN 0.444 nan 8.150 nan 0.000 0.443 94 V N -0.032 119.717 119.914 -0.275 0.000 2.295 94 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 94 V C 2.630 178.395 176.094 -0.548 0.000 1.049 94 V CA 2.314 64.277 62.300 -0.561 0.000 1.024 94 V CB -0.831 30.523 31.823 -0.782 0.000 0.648 94 V HN 0.532 nan 8.190 nan 0.000 0.447 95 R N -0.403 119.847 120.500 -0.417 0.000 2.115 95 R HA -0.071 4.269 4.340 -0.001 0.000 0.230 95 R C 2.528 178.687 176.300 -0.235 0.000 1.111 95 R CA 1.073 56.962 56.100 -0.351 0.000 0.976 95 R CB -0.325 29.855 30.300 -0.200 0.000 0.870 95 R HN 0.469 nan 8.270 nan 0.000 0.445 96 R N 0.412 120.785 120.500 -0.211 0.000 2.105 96 R HA -0.125 4.215 4.340 -0.001 0.000 0.239 96 R C 2.291 178.568 176.300 -0.037 0.000 1.135 96 R CA 1.528 57.519 56.100 -0.182 0.000 0.967 96 R CB -0.357 29.712 30.300 -0.385 0.000 0.861 96 R HN 0.210 nan 8.270 nan 0.000 0.442 97 A N 0.936 123.693 122.820 -0.105 0.000 1.969 97 A HA -0.076 4.244 4.320 -0.001 0.000 0.218 97 A C 2.310 179.811 177.584 -0.138 0.000 1.169 97 A CA 1.558 53.567 52.037 -0.047 0.000 0.635 97 A CB -0.485 18.564 19.000 0.082 0.000 0.810 97 A HN 0.403 nan 8.150 nan 0.000 0.445 98 A N -0.668 121.941 122.820 -0.352 0.000 1.969 98 A HA 0.036 4.355 4.320 -0.001 0.000 0.218 98 A C 2.072 179.475 177.584 -0.302 0.000 1.169 98 A CA 1.566 53.288 52.037 -0.525 0.000 0.635 98 A CB -0.475 17.698 19.000 -1.377 0.000 0.810 98 A HN 0.606 nan 8.150 nan 0.000 0.445 99 L N -0.113 121.069 121.223 -0.068 0.000 2.109 99 L HA -0.015 4.325 4.340 -0.001 0.000 0.207 99 L C 2.120 179.062 176.870 0.120 0.000 1.086 99 L CA 1.462 56.440 54.840 0.231 0.000 0.760 99 L CB -0.370 41.898 42.059 0.349 0.000 0.910 99 L HN 0.420 nan 8.230 nan 0.000 0.437 100 I N -0.328 120.300 120.570 0.097 0.000 2.226 100 I HA -0.294 3.875 4.170 -0.001 0.000 0.245 100 I C 2.380 178.532 176.117 0.058 0.000 1.100 100 I CA 1.274 62.613 61.300 0.064 0.000 1.374 100 I CB -0.644 37.378 38.000 0.037 0.000 1.057 100 I HN 0.427 nan 8.210 nan 0.000 0.413 101 N N 1.498 120.211 118.700 0.022 0.000 2.036 101 N HA -0.220 4.519 4.740 -0.001 0.000 0.195 101 N C 1.971 177.550 175.510 0.116 0.000 1.037 101 N CA 1.922 55.004 53.050 0.054 0.000 0.855 101 N CB -0.149 38.361 38.487 0.038 0.000 1.033 101 N HN 0.273 nan 8.380 nan 0.000 0.423 102 M N 0.008 119.633 119.600 0.041 0.000 2.080 102 M HA -0.161 4.319 4.480 -0.001 0.000 0.260 102 M C 2.276 178.529 176.300 -0.078 0.000 1.068 102 M CA 1.272 56.510 55.300 -0.104 0.000 1.109 102 M CB -0.285 32.126 32.600 -0.316 0.000 1.342 102 M HN -0.037 nan 8.290 nan 0.000 0.405 103 V N -0.190 119.710 119.914 -0.022 0.000 2.343 103 V HA -0.274 3.846 4.120 -0.001 0.000 0.247 103 V C 2.104 178.232 176.094 0.055 0.000 1.051 103 V CA 1.893 64.187 62.300 -0.010 0.000 1.036 103 V CB -0.758 31.063 31.823 -0.003 0.000 0.654 103 V HN 0.373 nan 8.190 nan 0.000 0.451 104 F N 0.613 120.549 119.950 -0.023 0.000 2.126 104 F HA -0.268 4.258 4.527 -0.002 0.000 0.299 104 F C 2.614 178.433 175.800 0.033 0.000 1.096 104 F CA 2.451 60.459 58.000 0.013 0.000 1.255 104 F CB -0.171 38.856 39.000 0.046 0.000 0.997 104 F HN 0.143 nan 8.300 nan 0.000 0.479 105 Q N 0.070 120.048 119.800 0.297 0.000 2.049 105 Q HA -0.195 4.144 4.340 -0.001 0.000 0.198 105 Q C 2.062 178.109 176.000 0.079 0.000 0.971 105 Q CA 2.033 57.965 55.803 0.215 0.000 0.833 105 Q CB -0.139 28.762 28.738 0.271 0.000 0.896 105 Q HN 0.633 nan 8.270 nan 0.000 0.434 106 M N -2.276 117.331 119.600 0.012 0.000 2.337 106 M HA 0.374 4.853 4.480 -0.001 0.000 0.256 106 M C 0.400 176.683 176.300 -0.029 0.000 1.075 106 M CA 0.697 55.989 55.300 -0.012 0.000 1.024 106 M CB 1.288 33.856 32.600 -0.052 0.000 1.429 106 M HN 0.122 nan 8.290 nan 0.000 0.497 107 G N 2.576 111.347 108.800 -0.048 0.000 2.705 107 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.686 107 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.686 107 G C -0.017 174.856 174.900 -0.045 0.000 1.285 107 G CA 0.113 45.182 45.100 -0.051 0.000 0.800 107 G HN 0.707 nan 8.290 nan 0.000 0.611 108 E N -0.216 119.959 120.200 -0.042 0.000 2.085 108 E HA -0.201 4.148 4.350 -0.001 0.000 0.194 108 E C 2.299 178.889 176.600 -0.017 0.000 0.994 108 E CA 2.451 58.831 56.400 -0.035 0.000 0.801 108 E CB -0.392 29.286 29.700 -0.037 0.000 0.743 108 E HN 0.661 nan 8.360 nan 0.000 0.453 109 T N 0.119 114.666 114.554 -0.011 0.000 2.652 109 T HA -0.117 4.232 4.350 -0.001 0.000 0.267 109 T C 1.905 176.626 174.700 0.034 0.000 1.039 109 T CA 1.375 63.480 62.100 0.007 0.000 1.153 109 T CB -0.878 67.992 68.868 0.002 0.000 0.863 109 T HN 0.454 nan 8.240 nan 0.000 0.428 110 G N 1.026 109.848 108.800 0.037 0.000 2.418 110 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.217 110 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.217 110 G C 1.701 176.689 174.900 0.147 0.000 1.158 110 G CA 0.878 46.035 45.100 0.095 0.000 0.771 110 G HN 0.457 nan 8.290 nan 0.000 0.545 111 V N 1.468 121.380 119.914 -0.005 0.000 2.427 111 V HA -0.046 4.074 4.120 -0.001 0.000 0.248 111 V C 3.254 179.381 176.094 0.055 0.000 1.051 111 V CA 1.685 63.918 62.300 -0.111 0.000 1.048 111 V CB -0.747 30.947 31.823 -0.215 0.000 0.666 111 V HN 0.443 nan 8.190 nan 0.000 0.456 112 A N 0.756 123.606 122.820 0.051 0.000 2.125 112 A HA -0.043 4.276 4.320 -0.001 0.000 0.219 112 A C 2.194 179.838 177.584 0.099 0.000 1.156 112 A CA 1.541 53.613 52.037 0.059 0.000 0.671 112 A CB -0.824 18.193 19.000 0.029 0.000 0.794 112 A HN 0.561 nan 8.150 nan 0.000 0.459 113 G N -2.207 106.682 108.800 0.149 0.000 2.920 113 G HA2 0.189 4.149 3.960 -0.001 0.000 0.208 113 G HA3 0.189 4.149 3.960 -0.001 0.000 0.208 113 G C 0.197 175.171 174.900 0.123 0.000 1.159 113 G CA -0.099 45.071 45.100 0.116 0.000 0.784 113 G HN 0.343 nan 8.290 nan 0.000 0.535 114 F N 1.915 121.844 119.950 -0.036 0.000 2.752 114 F HA 0.252 4.777 4.527 -0.002 0.000 0.332 114 F C 1.936 177.713 175.800 -0.038 0.000 1.188 114 F CA -0.586 57.391 58.000 -0.037 0.000 1.296 114 F CB -0.206 38.755 39.000 -0.065 0.000 1.526 114 F HN -0.065 nan 8.300 nan 0.000 0.576 115 T N -0.492 114.109 114.554 0.079 0.000 2.624 115 T HA -0.267 4.083 4.350 -0.001 0.000 0.268 115 T C 2.046 176.760 174.700 0.024 0.000 1.041 115 T CA 1.897 64.020 62.100 0.040 0.000 1.159 115 T CB -0.082 68.791 68.868 0.009 0.000 0.863 115 T HN 0.332 nan 8.240 nan 0.000 0.434 116 N N 0.988 119.693 118.700 0.007 0.000 2.120 116 N HA -0.046 4.694 4.740 -0.001 0.000 0.188 116 N C 2.221 177.734 175.510 0.004 0.000 1.024 116 N CA 1.205 54.253 53.050 -0.004 0.000 0.852 116 N CB -0.582 37.894 38.487 -0.018 0.000 1.003 116 N HN 0.310 nan 8.380 nan 0.000 0.424 117 S N 1.352 117.077 115.700 0.041 0.000 2.368 117 S HA 0.035 4.504 4.470 -0.001 0.000 0.224 117 S C 2.187 176.773 174.600 -0.023 0.000 1.029 117 S CA 0.549 58.769 58.200 0.033 0.000 0.988 117 S CB -0.301 62.972 63.200 0.122 0.000 0.838 117 S HN 0.233 nan 8.310 nan 0.000 0.462 118 L N 1.137 122.363 121.223 0.005 0.000 2.013 118 L HA -0.171 4.168 4.340 -0.001 0.000 0.212 118 L C 2.782 179.637 176.870 -0.025 0.000 1.073 118 L CA 1.538 56.369 54.840 -0.016 0.000 0.753 118 L CB -0.481 41.590 42.059 0.019 0.000 0.890 118 L HN 0.274 nan 8.230 nan 0.000 0.432 119 R N 0.120 120.607 120.500 -0.022 0.000 2.075 119 R HA -0.151 4.189 4.340 -0.001 0.000 0.232 119 R C 2.328 178.588 176.300 -0.067 0.000 1.126 119 R CA 1.415 57.494 56.100 -0.036 0.000 0.963 119 R CB -0.124 30.159 30.300 -0.029 0.000 0.858 119 R HN 0.278 nan 8.270 nan 0.000 0.435 120 M N 0.367 119.924 119.600 -0.072 0.000 2.175 120 M HA -0.145 4.335 4.480 -0.001 0.000 0.264 120 M C 2.159 178.362 176.300 -0.162 0.000 1.063 120 M CA 1.460 56.694 55.300 -0.110 0.000 1.119 120 M CB -0.084 32.469 32.600 -0.080 0.000 1.377 120 M HN 0.184 nan 8.290 nan 0.000 0.415 121 L N -0.491 120.671 121.223 -0.101 0.000 2.046 121 L HA -0.239 4.100 4.340 -0.001 0.000 0.208 121 L C 2.603 179.420 176.870 -0.088 0.000 1.077 121 L CA 1.385 56.205 54.840 -0.033 0.000 0.747 121 L CB -0.672 41.382 42.059 -0.009 0.000 0.896 121 L HN 0.390 nan 8.230 nan 0.000 0.432 122 Q N 0.006 119.767 119.800 -0.064 0.000 2.096 122 Q HA -0.263 4.077 4.340 -0.001 0.000 0.204 122 Q C 2.097 178.019 176.000 -0.129 0.000 0.982 122 Q CA 1.634 57.405 55.803 -0.054 0.000 0.850 122 Q CB 0.052 28.771 28.738 -0.031 0.000 0.901 122 Q HN 0.515 nan 8.270 nan 0.000 0.422 123 Q N -0.278 119.411 119.800 -0.187 0.000 2.472 123 Q HA -0.028 4.311 4.340 -0.001 0.000 0.208 123 Q C -0.343 175.416 176.000 -0.401 0.000 0.958 123 Q CA 0.463 56.130 55.803 -0.226 0.000 0.932 123 Q CB 0.380 29.005 28.738 -0.188 0.000 1.007 123 Q HN 0.256 nan 8.270 nan 0.000 0.508 124 K N -0.118 119.852 120.400 -0.717 0.000 3.192 124 K HA -0.188 4.132 4.320 -0.001 0.000 0.278 124 K C -0.596 175.190 176.600 -1.356 0.000 1.164 124 K CA 0.492 55.895 56.287 -1.474 0.000 0.816 124 K CB -1.380 30.582 32.500 -0.897 0.000 1.256 124 K HN 0.188 nan 8.250 nan 0.000 0.497 125 R N 0.418 120.432 120.500 -0.808 0.000 3.570 125 R HA 0.117 4.457 4.340 -0.001 0.000 0.233 125 R C 0.743 176.894 176.300 -0.249 0.000 1.492 125 R CA -0.312 55.527 56.100 -0.435 0.000 1.504 125 R CB -0.249 29.906 30.300 -0.241 0.000 1.314 125 R HN 0.271 nan 8.270 nan 0.000 0.687 126 W N 0.630 121.931 121.300 0.002 0.000 2.333 126 W HA -0.209 4.451 4.660 0.000 0.000 0.316 126 W C 1.251 177.782 176.519 0.020 0.000 1.215 126 W CA 0.562 57.917 57.345 0.017 0.000 1.278 126 W CB -0.052 29.428 29.460 0.032 0.000 1.154 126 W HN 0.364 nan 8.180 nan 0.000 0.486 127 D N 0.104 120.638 120.400 0.223 0.000 2.144 127 D HA -0.147 4.492 4.640 -0.001 0.000 0.199 127 D C 1.738 178.087 176.300 0.081 0.000 0.984 127 D CA 1.486 55.568 54.000 0.136 0.000 0.834 127 D CB -0.506 40.353 40.800 0.098 0.000 0.955 127 D HN 0.301 nan 8.370 nan 0.000 0.465 128 E N 0.413 120.639 120.200 0.044 0.000 2.072 128 E HA -0.057 4.292 4.350 -0.001 0.000 0.191 128 E C 2.078 178.692 176.600 0.023 0.000 0.985 128 E CA 1.031 57.439 56.400 0.013 0.000 0.801 128 E CB -0.053 29.634 29.700 -0.023 0.000 0.750 128 E HN 0.219 nan 8.360 nan 0.000 0.452 129 A N 1.302 124.146 122.820 0.039 0.000 1.930 129 A HA -0.052 4.267 4.320 -0.001 0.000 0.217 129 A C 2.363 179.989 177.584 0.070 0.000 1.175 129 A CA 1.486 53.543 52.037 0.035 0.000 0.627 129 A CB -0.604 18.419 19.000 0.038 0.000 0.815 129 A HN 0.285 nan 8.150 nan 0.000 0.443 130 A N -0.517 122.369 122.820 0.110 0.000 1.902 130 A HA -0.009 4.310 4.320 -0.001 0.000 0.217 130 A C 2.228 179.849 177.584 0.062 0.000 1.181 130 A CA 1.801 53.914 52.037 0.127 0.000 0.623 130 A CB -0.896 18.190 19.000 0.145 0.000 0.818 130 A HN 0.362 nan 8.150 nan 0.000 0.443 131 V N 1.109 121.041 119.914 0.031 0.000 2.307 131 V HA -0.250 3.870 4.120 -0.001 0.000 0.245 131 V C 2.506 178.588 176.094 -0.019 0.000 1.045 131 V CA 2.111 64.401 62.300 -0.016 0.000 1.024 131 V CB -0.892 30.925 31.823 -0.011 0.000 0.651 131 V HN 0.755 nan 8.190 nan 0.000 0.449 132 N N 0.158 118.866 118.700 0.013 0.000 2.244 132 N HA -0.120 4.619 4.740 -0.001 0.000 0.183 132 N C 1.865 177.427 175.510 0.086 0.000 1.016 132 N CA 1.243 54.307 53.050 0.024 0.000 0.866 132 N CB -0.043 38.459 38.487 0.024 0.000 0.980 132 N HN 0.436 nan 8.380 nan 0.000 0.430 133 L N 0.731 122.043 121.223 0.148 0.000 2.131 133 L HA -0.086 4.254 4.340 -0.001 0.000 0.210 133 L C 2.472 179.536 176.870 0.323 0.000 1.092 133 L CA 0.999 56.043 54.840 0.340 0.000 0.759 133 L CB -0.332 41.970 42.059 0.405 0.000 0.903 133 L HN 0.164 nan 8.230 nan 0.000 0.435 134 A N -0.376 122.446 122.820 0.004 0.000 2.119 134 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 134 A C 1.287 178.700 177.584 -0.286 0.000 1.153 134 A CA 0.733 52.499 52.037 -0.450 0.000 0.692 134 A CB -0.245 18.275 19.000 -0.799 0.000 0.799 134 A HN 0.271 nan 8.150 nan 0.000 0.458 135 K N 1.788 122.148 120.400 -0.068 0.000 2.502 135 K HA 0.251 4.570 4.320 -0.001 0.000 0.244 135 K C -0.603 176.027 176.600 0.050 0.000 1.249 135 K CA 0.272 56.549 56.287 -0.016 0.000 1.193 135 K CB -0.205 32.277 32.500 -0.031 0.000 1.674 135 K HN 0.489 nan 8.250 nan 0.000 0.302 136 S N -1.077 114.712 115.700 0.148 0.000 2.547 136 S HA 0.259 4.728 4.470 -0.001 0.000 0.270 136 S C 0.482 175.244 174.600 0.271 0.000 1.150 136 S CA -1.172 57.150 58.200 0.204 0.000 0.850 136 S CB 1.941 65.387 63.200 0.411 0.000 1.118 136 S HN 0.495 nan 8.310 nan 0.000 0.461 137 R N 0.031 120.668 120.500 0.228 0.000 2.096 137 R HA -0.114 4.225 4.340 -0.001 0.000 0.235 137 R C 1.875 178.360 176.300 0.308 0.000 1.127 137 R CA 2.075 58.306 56.100 0.219 0.000 0.968 137 R CB -0.508 29.899 30.300 0.179 0.000 0.861 137 R HN 0.792 nan 8.270 nan 0.000 0.440 138 W N 0.714 122.148 121.300 0.223 0.000 2.302 138 W HA -0.327 4.333 4.660 0.000 0.000 0.320 138 W C 1.846 178.489 176.519 0.208 0.000 1.241 138 W CA 1.999 59.484 57.345 0.233 0.000 1.264 138 W CB -1.002 28.667 29.460 0.349 0.000 1.154 138 W HN 0.225 nan 8.180 nan 0.000 0.483 139 Y N 1.576 121.867 120.300 -0.014 0.000 2.181 139 Y HA -0.223 4.327 4.550 -0.001 0.000 0.288 139 Y C 2.182 177.995 175.900 -0.144 0.000 1.146 139 Y CA 2.734 60.659 58.100 -0.292 0.000 1.164 139 Y CB -0.975 37.420 38.460 -0.108 0.000 0.982 139 Y HN 0.021 nan 8.280 nan 0.000 0.515 140 N N -0.597 118.162 118.700 0.098 0.000 2.244 140 N HA -0.162 4.577 4.740 -0.001 0.000 0.183 140 N C 1.655 177.126 175.510 -0.065 0.000 1.016 140 N CA 1.318 54.374 53.050 0.012 0.000 0.866 140 N CB -0.066 38.483 38.487 0.103 0.000 0.980 140 N HN 0.360 nan 8.380 nan 0.000 0.430 141 Q N -0.509 119.278 119.800 -0.022 0.000 2.163 141 Q HA 0.057 4.396 4.340 -0.001 0.000 0.198 141 Q C 0.456 176.407 176.000 -0.082 0.000 0.954 141 Q CA 1.078 56.867 55.803 -0.023 0.000 0.851 141 Q CB 0.002 28.770 28.738 0.051 0.000 0.928 141 Q HN 0.433 nan 8.270 nan 0.000 0.459 142 T N -1.760 112.702 114.554 -0.154 0.000 3.401 142 T HA 0.295 4.644 4.350 -0.001 0.000 0.341 142 T C -2.319 172.159 174.700 -0.371 0.000 1.674 142 T CA -1.595 60.394 62.100 -0.185 0.000 1.600 142 T CB 1.318 70.146 68.868 -0.067 0.000 0.974 142 T HN -0.111 nan 8.240 nan 0.000 0.672 143 P HA -0.092 nan 4.420 nan 0.000 0.216 143 P C 1.260 178.291 177.300 -0.448 0.000 1.153 143 P CA 1.125 63.821 63.100 -0.673 0.000 0.848 143 P CB 0.193 31.524 31.700 -0.615 0.000 0.787 144 N N -0.215 118.321 118.700 -0.274 0.000 2.120 144 N HA -0.147 4.592 4.740 -0.001 0.000 0.188 144 N C 1.995 177.406 175.510 -0.165 0.000 1.024 144 N CA 0.978 53.914 53.050 -0.189 0.000 0.852 144 N CB -0.772 37.635 38.487 -0.132 0.000 1.003 144 N HN 0.208 nan 8.380 nan 0.000 0.424 145 R N 0.812 121.226 120.500 -0.143 0.000 2.062 145 R HA 0.050 4.390 4.340 -0.001 0.000 0.229 145 R C 1.984 178.235 176.300 -0.081 0.000 1.128 145 R CA 1.220 57.287 56.100 -0.055 0.000 0.960 145 R CB -0.213 30.104 30.300 0.030 0.000 0.855 145 R HN 0.152 nan 8.270 nan 0.000 0.432 146 A N 1.515 124.133 122.820 -0.336 0.000 1.940 146 A HA -0.192 4.128 4.320 -0.001 0.000 0.219 146 A C 1.986 179.437 177.584 -0.223 0.000 1.176 146 A CA 1.692 53.325 52.037 -0.673 0.000 0.631 146 A CB -0.344 17.780 19.000 -1.461 0.000 0.814 146 A HN 0.376 nan 8.150 nan 0.000 0.446 147 K N -0.676 119.631 120.400 -0.156 0.000 2.057 147 K HA -0.132 4.187 4.320 -0.001 0.000 0.207 147 K C 2.304 178.903 176.600 -0.001 0.000 1.049 147 K CA 1.517 57.795 56.287 -0.014 0.000 0.931 147 K CB -0.208 32.268 32.500 -0.040 0.000 0.714 147 K HN 0.394 nan 8.250 nan 0.000 0.440 148 R N 0.475 120.938 120.500 -0.060 0.000 2.096 148 R HA -0.087 4.252 4.340 -0.001 0.000 0.235 148 R C 2.303 178.661 176.300 0.097 0.000 1.127 148 R CA 1.119 57.154 56.100 -0.107 0.000 0.968 148 R CB -0.282 29.794 30.300 -0.372 0.000 0.861 148 R HN 0.025 nan 8.270 nan 0.000 0.440 149 V N 1.185 121.221 119.914 0.203 0.000 2.379 149 V HA -0.190 3.929 4.120 -0.001 0.000 0.245 149 V C 2.216 178.465 176.094 0.258 0.000 1.044 149 V CA 1.501 63.954 62.300 0.256 0.000 1.036 149 V CB -0.306 31.785 31.823 0.447 0.000 0.664 149 V HN 0.256 nan 8.190 nan 0.000 0.453 150 I N 0.144 120.934 120.570 0.365 0.000 2.208 150 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 150 I C 2.517 178.788 176.117 0.257 0.000 1.097 150 I CA 1.870 63.419 61.300 0.415 0.000 1.363 150 I CB -0.676 37.517 38.000 0.321 0.000 1.051 150 I HN 0.300 nan 8.210 nan 0.000 0.413 151 T N 0.023 114.662 114.554 0.142 0.000 2.833 151 T HA -0.158 4.192 4.350 -0.001 0.000 0.269 151 T C 1.881 176.594 174.700 0.022 0.000 1.054 151 T CA 1.919 64.064 62.100 0.074 0.000 1.135 151 T CB -0.283 68.606 68.868 0.035 0.000 0.869 151 T HN 0.406 nan 8.240 nan 0.000 0.466 152 T N 1.517 116.072 114.554 0.001 0.000 2.737 152 T HA -0.016 4.333 4.350 -0.001 0.000 0.265 152 T C 1.539 176.092 174.700 -0.245 0.000 1.038 152 T CA 0.951 62.952 62.100 -0.164 0.000 1.144 152 T CB -0.431 68.320 68.868 -0.195 0.000 0.866 152 T HN 0.267 nan 8.240 nan 0.000 0.434 153 F N 1.292 121.185 119.950 -0.095 0.000 2.186 153 F HA 0.103 4.629 4.527 -0.000 0.000 0.299 153 F C 2.574 178.238 175.800 -0.226 0.000 1.090 153 F CA 0.606 58.521 58.000 -0.141 0.000 1.307 153 F CB -0.406 38.626 39.000 0.052 0.000 1.019 153 F HN -0.026 nan 8.300 nan 0.000 0.489 154 R N -0.151 120.423 120.500 0.124 0.000 2.066 154 R HA -0.142 4.198 4.340 -0.001 0.000 0.232 154 R C 2.106 178.331 176.300 -0.125 0.000 1.131 154 R CA 2.071 58.217 56.100 0.077 0.000 0.955 154 R CB -0.372 29.997 30.300 0.114 0.000 0.851 154 R HN 0.408 nan 8.270 nan 0.000 0.432 155 T N -4.493 109.961 114.554 -0.166 0.000 3.015 155 T HA 0.187 4.536 4.350 -0.001 0.000 0.250 155 T C 1.270 175.782 174.700 -0.313 0.000 1.057 155 T CA 0.498 62.481 62.100 -0.195 0.000 1.066 155 T CB 0.690 69.493 68.868 -0.108 0.000 0.959 155 T HN 0.380 nan 8.240 nan 0.000 0.488 156 G N 1.917 110.468 108.800 -0.415 0.000 2.179 156 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.257 156 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.257 156 G C 0.235 174.892 174.900 -0.405 0.000 1.010 156 G CA 0.838 45.658 45.100 -0.466 0.000 0.736 156 G HN 1.241 nan 8.290 nan 0.000 0.513 157 T N -4.829 109.517 114.554 -0.347 0.000 2.888 157 T HA 0.593 4.943 4.350 -0.001 0.000 0.288 157 T C 0.356 174.887 174.700 -0.281 0.000 1.063 157 T CA -0.541 61.393 62.100 -0.277 0.000 1.010 157 T CB 1.359 70.172 68.868 -0.092 0.000 1.214 157 T HN 0.283 nan 8.240 nan 0.000 0.533 158 W N 0.245 121.546 121.300 0.001 0.000 3.325 158 W HA 0.250 4.910 4.660 -0.000 0.000 0.370 158 W C 0.845 177.423 176.519 0.098 0.000 1.169 158 W CA -0.593 56.789 57.345 0.061 0.000 1.874 158 W CB 0.088 29.567 29.460 0.031 0.000 1.076 158 W HN 0.735 nan 8.180 nan 0.000 0.684 159 D N 0.926 121.452 120.400 0.210 0.000 2.172 159 D HA -0.250 4.389 4.640 -0.001 0.000 0.196 159 D C 2.198 178.564 176.300 0.109 0.000 0.999 159 D CA 1.856 55.936 54.000 0.134 0.000 0.856 159 D CB -0.505 40.332 40.800 0.061 0.000 0.934 159 D HN 0.216 nan 8.370 nan 0.000 0.453 160 A N -0.711 122.171 122.820 0.103 0.000 2.066 160 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 160 A C 1.394 178.859 177.584 -0.199 0.000 1.157 160 A CA 0.791 52.785 52.037 -0.071 0.000 0.670 160 A CB -0.493 18.419 19.000 -0.146 0.000 0.804 160 A HN 0.284 nan 8.150 nan 0.000 0.453 161 Y N -0.275 120.097 120.300 0.121 0.000 2.458 161 Y HA 0.246 4.795 4.550 -0.001 0.000 0.256 161 Y C 0.939 176.866 175.900 0.045 0.000 1.159 161 Y CA 0.004 58.157 58.100 0.088 0.000 1.261 161 Y CB 0.313 38.847 38.460 0.124 0.000 1.119 161 Y HN 0.140 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.496 120.400 0.161 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.344 56.287 0.094 0.000 0.838 162 K CB 0.000 32.560 32.500 0.100 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543