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 1i76_1_A DATA FIRST_RESID 80 DATA SEQUENCE MLTPGNPKWE RTNLTYRIRN YTPQLSEAEV ERAIKDAFEL WSVASPLIFT DATA SEQUENCE RISQGEADIN IAFYQRDHGD NSPFDGPNGI LAHAFQPGQG IGGDAHFDAE DATA SEQUENCE ETWTNTSANY NLFLVAAHEF GHSLGLAHSS DPGALMYPNY AFRETSNYSL DATA SEQUENCE PQDDIDGIQA IYG 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 80 M HA 0.000 nan 4.480 nan 0.000 0.227 80 M C 0.000 176.318 176.300 0.031 0.000 1.140 80 M CA 0.000 55.334 55.300 0.058 0.000 0.988 80 M CB 0.000 32.644 32.600 0.073 0.000 1.302 81 L N 1.451 122.680 121.223 0.009 0.000 2.343 81 L HA 0.527 4.867 4.340 -0.000 0.000 0.275 81 L C 0.444 177.299 176.870 -0.026 0.000 1.056 81 L CA 0.358 55.188 54.840 -0.016 0.000 0.804 81 L CB 1.551 43.590 42.059 -0.033 0.000 1.203 81 L HN -0.002 nan 8.230 nan 0.000 0.440 82 T N 4.131 118.661 114.554 -0.041 0.000 2.930 82 T HA 0.160 4.510 4.350 -0.000 0.000 0.306 82 T C -2.329 172.338 174.700 -0.056 0.000 1.045 82 T CA -0.697 61.371 62.100 -0.053 0.000 1.134 82 T CB 0.186 69.014 68.868 -0.068 0.000 0.961 82 T HN 0.378 nan 8.240 nan 0.000 0.545 83 P HA 0.084 nan 4.420 nan 0.000 0.261 83 P C 1.008 178.274 177.300 -0.057 0.000 1.173 83 P CA 0.738 63.808 63.100 -0.050 0.000 0.760 83 P CB 0.062 31.733 31.700 -0.049 0.000 0.783 84 G N 3.169 111.937 108.800 -0.052 0.000 2.176 84 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.253 84 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.253 84 G C 0.381 175.241 174.900 -0.067 0.000 0.979 84 G CA 0.060 45.126 45.100 -0.057 0.000 0.641 84 G HN 0.587 nan 8.290 nan 0.000 0.530 85 N N -0.629 118.028 118.700 -0.072 0.000 2.725 85 N HA -0.126 4.614 4.740 -0.000 0.000 0.251 85 N C -2.087 173.358 175.510 -0.109 0.000 1.031 85 N CA 1.524 54.521 53.050 -0.088 0.000 0.720 85 N CB -1.261 37.178 38.487 -0.080 0.000 0.930 85 N HN 0.644 nan 8.380 nan 0.000 0.543 86 P HA 0.142 nan 4.420 nan 0.000 0.271 86 P C 0.079 177.270 177.300 -0.182 0.000 1.220 86 P CA 0.448 63.456 63.100 -0.152 0.000 0.768 86 P CB 0.760 32.360 31.700 -0.165 0.000 0.848 87 K N 1.736 122.024 120.400 -0.186 0.000 2.512 87 K HA 0.459 4.779 4.320 -0.000 0.000 0.263 87 K C -1.240 175.321 176.600 -0.065 0.000 0.966 87 K CA -1.057 55.152 56.287 -0.130 0.000 0.851 87 K CB 0.993 33.374 32.500 -0.199 0.000 1.395 87 K HN 0.162 nan 8.250 nan 0.000 0.440 88 W N 1.745 123.197 121.300 0.252 0.000 2.181 88 W HA 0.112 4.772 4.660 -0.000 0.000 0.335 88 W C 1.076 177.695 176.519 0.166 0.000 1.310 88 W CA -0.120 57.334 57.345 0.181 0.000 1.226 88 W CB 0.677 30.224 29.460 0.145 0.000 1.155 88 W HN 0.717 nan 8.180 nan 0.000 0.565 89 E N 1.425 121.823 120.200 0.330 0.000 2.371 89 E HA 0.028 4.378 4.350 -0.000 0.000 0.194 89 E C 0.303 177.008 176.600 0.175 0.000 1.012 89 E CA 0.627 57.146 56.400 0.198 0.000 0.860 89 E CB 0.085 29.861 29.700 0.126 0.000 0.811 89 E HN 0.358 nan 8.360 nan 0.000 0.502 90 R N -1.178 119.430 120.500 0.181 0.000 2.787 90 R HA 0.372 4.712 4.340 -0.000 0.000 0.271 90 R C 1.004 177.306 176.300 0.004 0.000 0.993 90 R CA 0.196 56.337 56.100 0.069 0.000 0.993 90 R CB 1.262 31.574 30.300 0.021 0.000 1.155 90 R HN -0.016 nan 8.270 nan 0.000 0.486 91 T N -3.394 111.111 114.554 -0.081 0.000 3.010 91 T HA 0.109 4.459 4.350 -0.000 0.000 0.257 91 T C 0.328 174.828 174.700 -0.332 0.000 1.020 91 T CA -0.198 61.780 62.100 -0.204 0.000 0.938 91 T CB -0.096 68.686 68.868 -0.144 0.000 1.049 91 T HN 0.519 nan 8.240 nan 0.000 0.522 92 N N 1.329 119.871 118.700 -0.263 0.000 2.485 92 N HA 0.457 5.197 4.740 -0.000 0.000 0.243 92 N C -1.018 174.301 175.510 -0.319 0.000 0.987 92 N CA -0.501 52.367 53.050 -0.302 0.000 0.940 92 N CB 0.541 38.911 38.487 -0.195 0.000 1.122 92 N HN 0.279 nan 8.380 nan 0.000 0.509 93 L N 2.101 123.060 121.223 -0.440 0.000 2.334 93 L HA 0.498 4.838 4.340 -0.000 0.000 0.273 93 L C 0.676 177.390 176.870 -0.261 0.000 1.013 93 L CA -0.870 53.719 54.840 -0.418 0.000 0.816 93 L CB 1.907 43.604 42.059 -0.604 0.000 1.278 93 L HN 0.482 nan 8.230 nan 0.000 0.431 94 T N -1.623 112.800 114.554 -0.219 0.000 2.943 94 T HA 0.657 5.007 4.350 -0.000 0.000 0.284 94 T C -0.757 173.892 174.700 -0.086 0.000 1.015 94 T CA -0.604 61.403 62.100 -0.155 0.000 1.042 94 T CB 1.613 70.393 68.868 -0.146 0.000 1.055 94 T HN 0.514 nan 8.240 nan 0.000 0.500 95 Y N -1.058 119.117 120.300 -0.207 0.000 2.581 95 Y HA 0.819 5.369 4.550 -0.000 0.000 0.345 95 Y C -0.771 175.095 175.900 -0.057 0.000 1.036 95 Y CA -1.518 56.488 58.100 -0.157 0.000 1.042 95 Y CB 1.823 40.108 38.460 -0.292 0.000 1.289 95 Y HN 0.878 nan 8.280 nan 0.000 0.471 96 R N 3.480 124.075 120.500 0.159 0.000 2.564 96 R HA 0.511 4.851 4.340 -0.000 0.000 0.284 96 R C -2.005 174.393 176.300 0.165 0.000 1.031 96 R CA -0.757 55.388 56.100 0.074 0.000 0.904 96 R CB 1.685 32.005 30.300 0.035 0.000 1.199 96 R HN 1.003 nan 8.270 nan 0.000 0.443 97 I N 5.888 126.528 120.570 0.117 0.000 2.291 97 I HA 0.223 4.393 4.170 -0.000 0.000 0.292 97 I C 1.545 177.604 176.117 -0.097 0.000 1.064 97 I CA -0.225 61.072 61.300 -0.004 0.000 1.269 97 I CB 1.181 39.135 38.000 -0.077 0.000 1.418 97 I HN 0.516 nan 8.210 nan 0.000 0.485 98 R N 3.804 124.267 120.500 -0.063 0.000 2.119 98 R HA 0.008 4.348 4.340 -0.000 0.000 0.222 98 R C 0.194 176.471 176.300 -0.038 0.000 1.088 98 R CA 0.727 56.820 56.100 -0.013 0.000 0.984 98 R CB -0.135 30.192 30.300 0.045 0.000 0.884 98 R HN 0.767 nan 8.270 nan 0.000 0.447 99 N N -1.755 116.859 118.700 -0.143 0.000 3.039 99 N HA 0.153 4.893 4.740 -0.000 0.000 0.257 99 N C -1.392 173.968 175.510 -0.250 0.000 1.497 99 N CA -0.764 52.248 53.050 -0.064 0.000 0.861 99 N CB 0.648 39.175 38.487 0.067 0.000 1.479 99 N HN -0.170 nan 8.380 nan 0.000 0.547 100 Y N -1.756 118.564 120.300 0.034 0.000 2.634 100 Y HA 0.652 5.202 4.550 -0.000 0.000 0.340 100 Y C 0.135 175.693 175.900 -0.570 0.000 1.058 100 Y CA -0.885 57.094 58.100 -0.203 0.000 1.081 100 Y CB 2.174 40.555 38.460 -0.131 0.000 1.295 100 Y HN 0.624 nan 8.280 nan 0.000 0.487 101 T N 1.762 115.855 114.554 -0.768 0.000 2.794 101 T HA 0.349 4.699 4.350 -0.000 0.000 0.280 101 T C -2.201 172.359 174.700 -0.233 0.000 0.987 101 T CA -2.219 59.499 62.100 -0.637 0.000 0.993 101 T CB 0.984 69.326 68.868 -0.877 0.000 0.939 101 T HN 0.340 nan 8.240 nan 0.000 0.449 102 P HA 0.044 nan 4.420 nan 0.000 0.230 102 P C 1.001 178.275 177.300 -0.043 0.000 1.158 102 P CA 0.742 63.807 63.100 -0.060 0.000 0.769 102 P CB 0.186 31.869 31.700 -0.029 0.000 0.807 103 Q N -1.227 118.555 119.800 -0.030 0.000 2.451 103 Q HA 0.127 4.467 4.340 -0.000 0.000 0.206 103 Q C 0.399 176.404 176.000 0.008 0.000 0.947 103 Q CA 0.402 56.207 55.803 0.003 0.000 0.937 103 Q CB 0.128 28.896 28.738 0.050 0.000 1.025 103 Q HN 0.321 nan 8.270 nan 0.000 0.511 104 L N 0.097 121.312 121.223 -0.013 0.000 2.354 104 L HA 0.333 4.673 4.340 -0.000 0.000 0.264 104 L C 0.211 177.062 176.870 -0.031 0.000 1.008 104 L CA -0.969 53.868 54.840 -0.005 0.000 0.819 104 L CB 2.015 44.082 42.059 0.014 0.000 1.339 104 L HN -0.013 nan 8.230 nan 0.000 0.420 105 S N -0.357 115.327 115.700 -0.027 0.000 2.596 105 S HA 0.091 4.561 4.470 -0.000 0.000 0.260 105 S C 0.769 175.326 174.600 -0.072 0.000 1.336 105 S CA -0.337 57.829 58.200 -0.056 0.000 0.993 105 S CB 0.834 64.008 63.200 -0.043 0.000 0.923 105 S HN 0.727 nan 8.310 nan 0.000 0.567 106 E N 1.073 121.171 120.200 -0.171 0.000 2.085 106 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 106 E C 2.378 178.952 176.600 -0.043 0.000 0.994 106 E CA 1.318 57.548 56.400 -0.283 0.000 0.801 106 E CB -0.522 28.832 29.700 -0.577 0.000 0.743 106 E HN 0.813 nan 8.360 nan 0.000 0.453 107 A N 1.364 124.163 122.820 -0.035 0.000 1.933 107 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 107 A C 1.907 179.522 177.584 0.052 0.000 1.175 107 A CA 1.529 53.578 52.037 0.021 0.000 0.628 107 A CB -0.393 18.608 19.000 0.003 0.000 0.814 107 A HN 0.177 nan 8.150 nan 0.000 0.444 108 E N -0.480 119.742 120.200 0.037 0.000 2.106 108 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 108 E C 1.972 178.618 176.600 0.077 0.000 0.984 108 E CA 1.200 57.629 56.400 0.048 0.000 0.806 108 E CB -0.216 29.504 29.700 0.033 0.000 0.750 108 E HN 0.411 nan 8.360 nan 0.000 0.458 109 V N 1.419 121.395 119.914 0.103 0.000 2.307 109 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 109 V C 1.982 178.174 176.094 0.163 0.000 1.045 109 V CA 1.918 64.298 62.300 0.134 0.000 1.024 109 V CB -0.469 31.491 31.823 0.229 0.000 0.651 109 V HN 0.224 nan 8.190 nan 0.000 0.449 110 E N -0.089 120.243 120.200 0.221 0.000 2.085 110 E HA -0.294 4.056 4.350 -0.000 0.000 0.194 110 E C 2.386 179.098 176.600 0.186 0.000 0.994 110 E CA 1.541 58.078 56.400 0.228 0.000 0.801 110 E CB -0.212 29.622 29.700 0.222 0.000 0.743 110 E HN 0.317 nan 8.360 nan 0.000 0.453 111 R N 1.115 121.696 120.500 0.135 0.000 2.066 111 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 111 R C 2.014 178.383 176.300 0.115 0.000 1.131 111 R CA 1.718 57.882 56.100 0.107 0.000 0.955 111 R CB -0.849 29.487 30.300 0.060 0.000 0.851 111 R HN 0.151 nan 8.270 nan 0.000 0.432 112 A N 1.056 123.945 122.820 0.116 0.000 1.892 112 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 112 A C 2.109 179.818 177.584 0.208 0.000 1.188 112 A CA 1.793 53.934 52.037 0.174 0.000 0.631 112 A CB -0.613 18.465 19.000 0.131 0.000 0.822 112 A HN 0.314 nan 8.150 nan 0.000 0.447 113 I N -0.048 120.602 120.570 0.133 0.000 2.202 113 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 113 I C 2.379 178.620 176.117 0.206 0.000 1.091 113 I CA 1.913 63.293 61.300 0.133 0.000 1.368 113 I CB -1.285 36.795 38.000 0.133 0.000 1.058 113 I HN 0.481 nan 8.210 nan 0.000 0.410 114 K N 1.025 121.580 120.400 0.259 0.000 2.044 114 K HA -0.248 4.072 4.320 -0.000 0.000 0.210 114 K C 1.618 178.385 176.600 0.278 0.000 1.049 114 K CA 2.199 58.667 56.287 0.302 0.000 0.927 114 K CB -0.036 32.622 32.500 0.264 0.000 0.713 114 K HN 0.180 nan 8.250 nan 0.000 0.443 115 D N 0.048 120.593 120.400 0.243 0.000 2.183 115 D HA -0.062 4.578 4.640 -0.000 0.000 0.203 115 D C 1.724 178.294 176.300 0.451 0.000 0.969 115 D CA 1.141 55.292 54.000 0.251 0.000 0.842 115 D CB -0.132 40.684 40.800 0.026 0.000 0.957 115 D HN 0.385 nan 8.370 nan 0.000 0.484 116 A N 0.130 123.220 122.820 0.449 0.000 1.902 116 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 116 A C 1.936 179.672 177.584 0.252 0.000 1.181 116 A CA 0.944 53.126 52.037 0.241 0.000 0.623 116 A CB -0.906 18.072 19.000 -0.037 0.000 0.818 116 A HN 0.130 nan 8.150 nan 0.000 0.443 117 F N -0.111 119.954 119.950 0.191 0.000 2.134 117 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 117 F C 2.336 178.221 175.800 0.141 0.000 1.097 117 F CA 1.674 59.594 58.000 -0.132 0.000 1.264 117 F CB -0.542 38.049 39.000 -0.682 0.000 1.001 117 F HN 0.302 nan 8.300 nan 0.000 0.479 118 E N 0.588 121.009 120.200 0.369 0.000 2.153 118 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 118 E C 2.141 178.887 176.600 0.243 0.000 0.988 118 E CA 0.929 57.517 56.400 0.312 0.000 0.811 118 E CB -0.429 29.412 29.700 0.235 0.000 0.746 118 E HN 0.389 nan 8.360 nan 0.000 0.466 119 L N -0.990 120.338 121.223 0.175 0.000 2.043 119 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 119 L C 2.095 178.924 176.870 -0.070 0.000 1.075 119 L CA 1.693 56.521 54.840 -0.021 0.000 0.752 119 L CB -0.533 41.389 42.059 -0.228 0.000 0.891 119 L HN 0.339 nan 8.230 nan 0.000 0.432 120 W N -0.359 121.070 121.300 0.215 0.000 2.453 120 W HA -0.133 4.527 4.660 0.000 0.000 0.289 120 W C 3.044 179.718 176.519 0.258 0.000 1.215 120 W CA 0.915 58.402 57.345 0.236 0.000 1.297 120 W CB -0.492 29.140 29.460 0.286 0.000 1.113 120 W HN 0.188 nan 8.180 nan 0.000 0.551 121 S N 0.772 116.796 115.700 0.541 0.000 2.382 121 S HA -0.210 4.260 4.470 -0.000 0.000 0.228 121 S C 1.831 176.551 174.600 0.200 0.000 1.027 121 S CA 1.571 59.982 58.200 0.351 0.000 0.991 121 S CB -1.308 62.118 63.200 0.377 0.000 0.823 121 S HN 0.210 nan 8.310 nan 0.000 0.469 122 V N -1.349 118.668 119.914 0.171 0.000 3.510 122 V HA 0.570 4.690 4.120 -0.000 0.000 0.270 122 V C 1.747 177.893 176.094 0.087 0.000 1.201 122 V CA 0.752 63.113 62.300 0.101 0.000 1.166 122 V CB -0.982 30.883 31.823 0.070 0.000 0.825 122 V HN 0.601 nan 8.190 nan 0.000 0.484 123 A N 0.171 123.065 122.820 0.124 0.000 2.538 123 A HA 0.706 5.026 4.320 -0.000 0.000 0.269 123 A C 0.823 178.502 177.584 0.158 0.000 1.231 123 A CA 0.499 52.608 52.037 0.120 0.000 0.948 123 A CB -0.041 19.025 19.000 0.109 0.000 1.110 123 A HN 0.934 nan 8.150 nan 0.000 0.529 124 S N -2.133 113.657 115.700 0.150 0.000 2.727 124 S HA 0.601 5.071 4.470 -0.000 0.000 0.278 124 S C -2.948 171.693 174.600 0.070 0.000 1.186 124 S CA -0.682 57.602 58.200 0.141 0.000 0.836 124 S CB 0.825 64.136 63.200 0.186 0.000 1.186 124 S HN -0.117 nan 8.310 nan 0.000 0.499 125 P HA 0.337 nan 4.420 nan 0.000 0.251 125 P C -0.157 177.073 177.300 -0.118 0.000 1.223 125 P CA -0.061 63.028 63.100 -0.019 0.000 0.796 125 P CB -0.154 31.551 31.700 0.008 0.000 1.068 126 L N 0.539 121.640 121.223 -0.204 0.000 2.578 126 L HA 0.023 4.363 4.340 -0.000 0.000 0.279 126 L C 0.502 177.076 176.870 -0.494 0.000 1.227 126 L CA 0.688 55.254 54.840 -0.458 0.000 0.900 126 L CB -0.204 41.519 42.059 -0.561 0.000 1.144 126 L HN -0.068 nan 8.230 nan 0.000 0.496 127 I N 3.161 123.342 120.570 -0.648 0.000 2.466 127 I HA 0.350 4.520 4.170 -0.000 0.000 0.289 127 I C -0.812 174.878 176.117 -0.712 0.000 1.026 127 I CA -0.365 60.645 61.300 -0.485 0.000 1.078 127 I CB 1.725 39.578 38.000 -0.246 0.000 1.249 127 I HN 0.268 nan 8.210 nan 0.000 0.429 128 F N 3.116 122.977 119.950 -0.147 0.000 2.444 128 F HA 0.480 5.006 4.527 -0.000 0.000 0.342 128 F C 0.390 176.115 175.800 -0.125 0.000 1.121 128 F CA -0.607 57.253 58.000 -0.233 0.000 0.997 128 F CB 2.016 40.749 39.000 -0.445 0.000 1.130 128 F HN 0.220 nan 8.300 nan 0.000 0.454 129 T N 3.710 118.250 114.554 -0.023 0.000 2.791 129 T HA 0.310 4.660 4.350 -0.000 0.000 0.288 129 T C -0.164 174.329 174.700 -0.345 0.000 0.999 129 T CA -0.706 61.319 62.100 -0.125 0.000 0.952 129 T CB 0.857 69.646 68.868 -0.132 0.000 0.938 129 T HN 0.499 nan 8.240 nan 0.000 0.444 130 R N 3.950 124.125 120.500 -0.542 0.000 2.491 130 R HA 0.486 4.826 4.340 -0.000 0.000 0.283 130 R C -0.074 175.969 176.300 -0.428 0.000 1.072 130 R CA -0.266 55.291 56.100 -0.904 0.000 1.048 130 R CB 0.230 30.077 30.300 -0.754 0.000 0.983 130 R HN 0.742 nan 8.270 nan 0.000 0.450 131 I N 0.531 120.882 120.570 -0.366 0.000 2.646 131 I HA 0.350 4.520 4.170 -0.000 0.000 0.299 131 I C -0.075 175.967 176.117 -0.125 0.000 1.036 131 I CA -0.740 60.450 61.300 -0.183 0.000 1.074 131 I CB 2.676 40.597 38.000 -0.131 0.000 1.258 131 I HN 0.484 nan 8.210 nan 0.000 0.430 132 S N 1.980 117.642 115.700 -0.064 0.000 2.486 132 S HA 0.206 4.676 4.470 -0.000 0.000 0.220 132 S C 0.363 174.967 174.600 0.006 0.000 1.011 132 S CA 0.196 58.386 58.200 -0.016 0.000 0.921 132 S CB -0.098 63.102 63.200 0.000 0.000 0.785 132 S HN 0.659 nan 8.310 nan 0.000 0.517 133 Q N -1.152 118.645 119.800 -0.005 0.000 2.575 133 Q HA 0.530 4.870 4.340 -0.000 0.000 0.290 133 Q C -0.009 175.992 176.000 0.002 0.000 0.963 133 Q CA -0.028 55.782 55.803 0.011 0.000 0.783 133 Q CB 1.429 30.176 28.738 0.015 0.000 1.467 133 Q HN 0.349 nan 8.270 nan 0.000 0.402 134 G N 1.156 109.964 108.800 0.013 0.000 2.660 134 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.215 134 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.215 134 G C -1.123 173.786 174.900 0.015 0.000 1.345 134 G CA -0.635 44.471 45.100 0.011 0.000 0.877 134 G HN 0.393 nan 8.290 nan 0.000 0.549 135 E N 0.457 120.664 120.200 0.012 0.000 2.200 135 E HA 0.656 5.006 4.350 -0.000 0.000 0.283 135 E C 0.601 177.207 176.600 0.009 0.000 1.015 135 E CA 0.353 56.766 56.400 0.022 0.000 0.819 135 E CB 1.340 31.055 29.700 0.024 0.000 1.081 135 E HN 1.196 nan 8.360 nan 0.000 0.397 136 A N 2.885 125.717 122.820 0.020 0.000 2.330 136 A HA 0.381 4.701 4.320 -0.000 0.000 0.329 136 A C 0.623 178.223 177.584 0.026 0.000 1.135 136 A CA -0.635 51.403 52.037 0.003 0.000 0.817 136 A CB 0.798 19.804 19.000 0.009 0.000 1.269 136 A HN 0.459 nan 8.150 nan 0.000 0.469 137 D N 0.363 120.753 120.400 -0.018 0.000 2.103 137 D HA -0.109 4.531 4.640 -0.000 0.000 0.190 137 D C 0.284 176.633 176.300 0.083 0.000 0.997 137 D CA 1.896 55.878 54.000 -0.030 0.000 0.833 137 D CB -0.046 40.544 40.800 -0.351 0.000 0.961 137 D HN 0.517 nan 8.370 nan 0.000 0.447 138 I N 1.927 122.530 120.570 0.056 0.000 2.359 138 I HA 0.119 4.289 4.170 -0.000 0.000 0.284 138 I C -0.237 176.003 176.117 0.205 0.000 1.018 138 I CA -0.501 60.898 61.300 0.166 0.000 1.173 138 I CB 1.024 39.101 38.000 0.128 0.000 1.326 138 I HN -0.211 nan 8.210 nan 0.000 0.462 139 N N 7.281 126.115 118.700 0.223 0.000 2.499 139 N HA 0.498 5.238 4.740 -0.000 0.000 0.281 139 N C -0.648 175.037 175.510 0.291 0.000 1.098 139 N CA -0.158 53.031 53.050 0.233 0.000 0.979 139 N CB 2.256 40.880 38.487 0.230 0.000 1.121 139 N HN 0.403 nan 8.380 nan 0.000 0.466 140 I N 1.459 122.177 120.570 0.246 0.000 2.433 140 I HA 0.577 4.747 4.170 -0.000 0.000 0.292 140 I C -0.190 175.944 176.117 0.029 0.000 1.001 140 I CA -0.435 60.999 61.300 0.223 0.000 1.119 140 I CB 1.774 39.902 38.000 0.213 0.000 1.289 140 I HN 0.469 nan 8.210 nan 0.000 0.438 141 A N 5.185 127.957 122.820 -0.080 0.000 2.612 141 A HA 0.790 5.110 4.320 -0.000 0.000 0.293 141 A C -1.694 175.493 177.584 -0.663 0.000 1.075 141 A CA -0.480 51.302 52.037 -0.424 0.000 0.680 141 A CB 0.935 19.525 19.000 -0.683 0.000 1.279 141 A HN 0.422 nan 8.150 nan 0.000 0.411 142 F N 1.317 120.971 119.950 -0.493 0.000 2.404 142 F HA 0.678 5.205 4.527 -0.000 0.000 0.354 142 F C -0.554 175.018 175.800 -0.381 0.000 1.122 142 F CA 0.160 57.975 58.000 -0.308 0.000 1.080 142 F CB 1.197 40.090 39.000 -0.178 0.000 1.131 142 F HN 0.469 nan 8.300 nan 0.000 0.471 143 Y N 0.683 121.068 120.300 0.142 0.000 2.576 143 Y HA 0.459 5.009 4.550 0.000 0.000 0.346 143 Y C -0.438 175.572 175.900 0.184 0.000 1.018 143 Y CA -1.553 56.595 58.100 0.081 0.000 1.050 143 Y CB 1.850 40.179 38.460 -0.219 0.000 1.280 143 Y HN 0.462 nan 8.280 nan 0.000 0.474 144 Q N 2.374 122.406 119.800 0.387 0.000 2.309 144 Q HA 0.575 4.915 4.340 -0.000 0.000 0.264 144 Q C -0.133 176.080 176.000 0.356 0.000 1.008 144 Q CA -0.563 55.431 55.803 0.320 0.000 0.853 144 Q CB 1.054 29.925 28.738 0.222 0.000 1.314 144 Q HN 0.668 nan 8.270 nan 0.000 0.448 145 R N 1.201 121.920 120.500 0.365 0.000 3.750 145 R HA -0.208 4.132 4.340 -0.000 0.000 0.495 145 R C -0.783 175.693 176.300 0.293 0.000 0.241 145 R CA 1.817 58.087 56.100 0.283 0.000 1.551 145 R CB -2.183 28.222 30.300 0.175 0.000 0.956 145 R HN 0.905 nan 8.270 nan 0.000 0.584 146 D N 3.091 123.581 120.400 0.151 0.000 2.425 146 D HA 0.102 4.742 4.640 -0.000 0.000 0.247 146 D C 1.072 177.400 176.300 0.047 0.000 1.147 146 D CA 0.612 54.633 54.000 0.035 0.000 0.879 146 D CB 0.094 40.892 40.800 -0.004 0.000 1.179 146 D HN 0.604 nan 8.370 nan 0.000 0.456 147 H N 0.388 119.394 119.070 -0.106 0.000 3.043 147 H HA 0.324 4.880 4.556 -0.000 0.000 0.244 147 H C 0.881 176.033 175.328 -0.292 0.000 1.199 147 H CA -0.077 55.807 56.048 -0.272 0.000 0.956 147 H CB 0.027 29.538 29.762 -0.419 0.000 2.305 147 H HN 0.592 nan 8.280 nan 0.000 0.665 148 G N 2.551 111.169 108.800 -0.303 0.000 2.194 148 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.236 148 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.236 148 G C 0.431 175.222 174.900 -0.181 0.000 0.987 148 G CA 0.437 45.417 45.100 -0.201 0.000 0.635 148 G HN 0.577 nan 8.290 nan 0.000 0.520 149 D N -0.397 119.855 120.400 -0.246 0.000 2.479 149 D HA 0.278 4.918 4.640 -0.000 0.000 0.218 149 D C 0.892 177.128 176.300 -0.106 0.000 1.177 149 D CA 0.017 53.949 54.000 -0.114 0.000 0.830 149 D CB -0.423 40.413 40.800 0.059 0.000 1.014 149 D HN 0.260 nan 8.370 nan 0.000 0.503 150 N N -0.711 117.894 118.700 -0.159 0.000 2.828 150 N HA -0.189 4.551 4.740 -0.000 0.000 0.248 150 N C -1.071 174.369 175.510 -0.117 0.000 1.044 150 N CA 1.070 54.050 53.050 -0.116 0.000 0.851 150 N CB -1.514 36.930 38.487 -0.073 0.000 1.136 150 N HN 0.143 nan 8.380 nan 0.000 0.572 151 S N 0.709 116.312 115.700 -0.162 0.000 2.150 151 S HA 0.318 4.788 4.470 -0.000 0.000 0.171 151 S C -2.553 171.986 174.600 -0.101 0.000 1.620 151 S CA -0.831 57.293 58.200 -0.126 0.000 1.190 151 S CB 1.744 64.811 63.200 -0.222 0.000 1.102 151 S HN 0.173 nan 8.310 nan 0.000 0.464 152 P HA 0.151 nan 4.420 nan 0.000 0.269 152 P C -0.295 177.055 177.300 0.083 0.000 1.209 152 P CA -0.306 62.785 63.100 -0.015 0.000 0.776 152 P CB 0.417 32.130 31.700 0.023 0.000 0.876 153 F N 1.775 121.909 119.950 0.306 0.000 2.426 153 F HA 0.100 4.627 4.527 0.000 0.000 0.309 153 F C 1.671 177.540 175.800 0.114 0.000 1.246 153 F CA 0.352 58.456 58.000 0.174 0.000 1.229 153 F CB -0.007 39.069 39.000 0.127 0.000 1.255 153 F HN 0.350 nan 8.300 nan 0.000 0.558 154 D N -1.376 119.209 120.400 0.307 0.000 2.563 154 D HA 0.343 4.982 4.640 -0.000 0.000 0.237 154 D C 0.653 177.014 176.300 0.102 0.000 1.282 154 D CA 0.361 54.459 54.000 0.162 0.000 0.816 154 D CB -0.015 40.860 40.800 0.125 0.000 1.066 154 D HN 0.777 nan 8.370 nan 0.000 0.501 155 G N 1.014 109.875 108.800 0.101 0.000 2.741 155 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.222 155 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.222 155 G C -2.630 172.267 174.900 -0.005 0.000 1.364 155 G CA -0.771 44.358 45.100 0.049 0.000 0.866 155 G HN 0.218 nan 8.290 nan 0.000 0.555 156 P HA 0.124 nan 4.420 nan 0.000 0.265 156 P C 0.717 177.991 177.300 -0.044 0.000 1.187 156 P CA 0.890 63.962 63.100 -0.047 0.000 0.766 156 P CB 0.233 31.914 31.700 -0.031 0.000 0.820 157 N N 0.653 119.314 118.700 -0.065 0.000 4.875 157 N HA -0.246 4.494 4.740 -0.000 0.000 0.299 157 N C 0.835 176.285 175.510 -0.098 0.000 0.905 157 N CA 1.634 54.653 53.050 -0.051 0.000 1.035 157 N CB -1.488 37.018 38.487 0.031 0.000 0.829 157 N HN 0.808 nan 8.380 nan 0.000 0.545 158 G N -0.042 108.719 108.800 -0.064 0.000 2.583 158 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.292 158 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.292 158 G C -0.117 174.725 174.900 -0.096 0.000 1.203 158 G CA 0.440 45.511 45.100 -0.048 0.000 0.987 158 G HN 0.747 nan 8.290 nan 0.000 0.554 159 I N 2.376 122.929 120.570 -0.029 0.000 2.618 159 I HA 0.182 4.352 4.170 -0.000 0.000 0.284 159 I C 1.847 177.880 176.117 -0.141 0.000 1.146 159 I CA 0.271 61.566 61.300 -0.009 0.000 1.425 159 I CB 0.616 38.711 38.000 0.158 0.000 1.383 159 I HN 0.486 nan 8.210 nan 0.000 0.562 160 L N 5.074 126.161 121.223 -0.227 0.000 2.298 160 L HA 0.336 4.676 4.340 -0.000 0.000 0.209 160 L C 0.814 177.519 176.870 -0.274 0.000 1.084 160 L CA 0.397 55.033 54.840 -0.340 0.000 0.816 160 L CB -0.127 41.683 42.059 -0.415 0.000 0.967 160 L HN 0.782 nan 8.230 nan 0.000 0.460 161 A N -0.973 121.730 122.820 -0.195 0.000 2.544 161 A HA 0.598 4.918 4.320 -0.000 0.000 0.291 161 A C -1.493 176.100 177.584 0.014 0.000 1.055 161 A CA -0.598 51.274 52.037 -0.275 0.000 0.651 161 A CB 0.930 19.621 19.000 -0.516 0.000 1.296 161 A HN 0.346 nan 8.150 nan 0.000 0.431 162 H N -1.291 117.799 119.070 0.033 0.000 2.981 162 H HA 0.881 5.437 4.556 -0.000 0.000 0.327 162 H C -0.718 174.476 175.328 -0.223 0.000 1.342 162 H CA -0.697 55.297 56.048 -0.091 0.000 1.123 162 H CB 1.552 31.247 29.762 -0.112 0.000 1.851 162 H HN 1.808 nan 8.280 nan 0.000 0.531 163 A N 1.124 123.858 122.820 -0.143 0.000 2.587 163 A HA 0.612 4.932 4.320 -0.000 0.000 0.293 163 A C -2.063 175.278 177.584 -0.405 0.000 1.087 163 A CA -0.775 51.183 52.037 -0.132 0.000 0.692 163 A CB 1.642 20.684 19.000 0.069 0.000 1.291 163 A HN 0.403 nan 8.150 nan 0.000 0.407 164 F N 1.107 121.008 119.950 -0.081 0.000 2.450 164 F HA 0.476 5.003 4.527 -0.000 0.000 0.332 164 F C 1.088 176.853 175.800 -0.057 0.000 1.093 164 F CA -0.302 57.636 58.000 -0.103 0.000 1.003 164 F CB 1.788 40.727 39.000 -0.102 0.000 1.151 164 F HN 0.758 nan 8.300 nan 0.000 0.474 165 Q N 2.566 122.389 119.800 0.039 0.000 2.479 165 Q HA 0.247 4.587 4.340 -0.000 0.000 0.267 165 Q C -2.637 173.283 176.000 -0.132 0.000 1.071 165 Q CA -1.723 54.054 55.803 -0.044 0.000 0.935 165 Q CB -0.263 28.419 28.738 -0.092 0.000 1.295 165 Q HN 0.264 nan 8.270 nan 0.000 0.476 166 P HA 0.131 nan 4.420 nan 0.000 0.264 166 P C -0.366 176.505 177.300 -0.714 0.000 1.183 166 P CA 0.958 63.496 63.100 -0.936 0.000 0.763 166 P CB 0.502 31.485 31.700 -1.196 0.000 0.807 167 G N 1.432 109.742 108.800 -0.817 0.000 2.320 167 G HA2 0.380 4.340 3.960 -0.000 0.000 0.297 167 G HA3 0.380 4.340 3.960 -0.000 0.000 0.297 167 G C -1.493 173.326 174.900 -0.136 0.000 1.344 167 G CA -0.782 44.101 45.100 -0.362 0.000 0.851 167 G HN 0.604 nan 8.290 nan 0.000 0.567 168 Q N -0.073 119.707 119.800 -0.034 0.000 2.382 168 Q HA 0.617 4.957 4.340 -0.000 0.000 0.229 168 Q C 1.238 177.254 176.000 0.027 0.000 1.006 168 Q CA 1.406 57.237 55.803 0.047 0.000 0.916 168 Q CB 0.998 29.755 28.738 0.031 0.000 1.235 168 Q HN 2.647 nan 8.270 nan 0.000 0.512 169 G N 1.521 110.350 108.800 0.049 0.000 2.591 169 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.298 169 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.298 169 G C 0.709 175.605 174.900 -0.007 0.000 1.195 169 G CA 0.324 45.431 45.100 0.012 0.000 0.989 169 G HN 1.133 nan 8.290 nan 0.000 0.551 170 I N 3.162 123.665 120.570 -0.112 0.000 2.567 170 I HA 0.174 4.343 4.170 -0.000 0.000 0.257 170 I C 2.021 178.019 176.117 -0.198 0.000 1.184 170 I CA 1.276 62.421 61.300 -0.260 0.000 1.451 170 I CB -0.738 36.908 38.000 -0.591 0.000 1.089 170 I HN 0.797 nan 8.210 nan 0.000 0.441 171 G N -0.006 108.752 108.800 -0.069 0.000 2.321 171 G HA2 0.276 4.236 3.960 -0.000 0.000 0.237 171 G HA3 0.276 4.236 3.960 -0.000 0.000 0.237 171 G C 1.064 176.089 174.900 0.208 0.000 1.282 171 G CA 0.151 45.267 45.100 0.027 0.000 0.886 171 G HN 0.699 nan 8.290 nan 0.000 0.528 172 G N 1.994 110.963 108.800 0.281 0.000 2.284 172 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.261 172 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.261 172 G C 0.321 175.454 174.900 0.390 0.000 0.997 172 G CA 0.612 46.008 45.100 0.493 0.000 0.621 172 G HN 0.828 nan 8.290 nan 0.000 0.534 173 D N 1.031 121.619 120.400 0.313 0.000 2.362 173 D HA 0.622 5.262 4.640 -0.000 0.000 0.242 173 D C 0.480 176.938 176.300 0.264 0.000 1.132 173 D CA 1.035 55.198 54.000 0.272 0.000 0.907 173 D CB 1.354 42.266 40.800 0.186 0.000 1.195 173 D HN 0.882 nan 8.370 nan 0.000 0.429 174 A N 2.112 125.093 122.820 0.268 0.000 2.343 174 A HA 0.536 4.856 4.320 -0.000 0.000 0.308 174 A C -1.139 176.569 177.584 0.207 0.000 1.092 174 A CA -0.741 51.397 52.037 0.169 0.000 0.751 174 A CB 0.854 20.050 19.000 0.325 0.000 1.203 174 A HN 0.505 nan 8.150 nan 0.000 0.452 175 H N 0.945 120.010 119.070 -0.007 0.000 2.524 175 H HA 0.679 5.235 4.556 -0.000 0.000 0.353 175 H C -1.472 173.596 175.328 -0.434 0.000 1.136 175 H CA -1.088 54.955 56.048 -0.008 0.000 1.193 175 H CB 1.213 31.166 29.762 0.318 0.000 1.558 175 H HN 0.511 nan 8.280 nan 0.000 0.515 176 F N 0.417 120.233 119.950 -0.224 0.000 2.520 176 F HA 0.144 4.671 4.527 -0.000 0.000 0.322 176 F C 0.583 176.096 175.800 -0.479 0.000 1.103 176 F CA -0.999 56.719 58.000 -0.469 0.000 0.926 176 F CB 1.373 39.789 39.000 -0.974 0.000 1.154 176 F HN 0.367 nan 8.300 nan 0.000 0.453 177 D N 2.197 122.242 120.400 -0.593 0.000 2.338 177 D HA 0.231 4.871 4.640 -0.000 0.000 0.255 177 D C 0.917 177.325 176.300 0.180 0.000 1.237 177 D CA 0.183 53.778 54.000 -0.675 0.000 0.883 177 D CB 1.584 41.871 40.800 -0.854 0.000 1.087 177 D HN 0.672 nan 8.370 nan 0.000 0.485 178 A N 4.317 127.279 122.820 0.236 0.000 2.125 178 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 178 A C 1.642 179.362 177.584 0.226 0.000 1.156 178 A CA 1.026 53.273 52.037 0.349 0.000 0.671 178 A CB -0.200 18.958 19.000 0.264 0.000 0.794 178 A HN 0.716 nan 8.150 nan 0.000 0.459 179 E N 0.214 120.479 120.200 0.109 0.000 2.489 179 E HA 0.005 4.355 4.350 -0.000 0.000 0.193 179 E C -0.209 176.348 176.600 -0.071 0.000 1.057 179 E CA -0.170 56.248 56.400 0.031 0.000 0.866 179 E CB 0.185 29.903 29.700 0.030 0.000 0.916 179 E HN 0.553 nan 8.360 nan 0.000 0.500 180 E N 1.149 121.239 120.200 -0.183 0.000 2.374 180 E HA 0.090 4.440 4.350 -0.000 0.000 0.260 180 E C -0.125 176.190 176.600 -0.475 0.000 1.101 180 E CA -0.010 56.106 56.400 -0.473 0.000 0.907 180 E CB 0.688 29.713 29.700 -1.125 0.000 1.014 180 E HN -0.157 nan 8.360 nan 0.000 0.427 181 T N 2.099 116.421 114.554 -0.386 0.000 2.769 181 T HA 0.128 4.478 4.350 -0.000 0.000 0.293 181 T C -0.452 174.020 174.700 -0.381 0.000 0.931 181 T CA 0.090 62.021 62.100 -0.282 0.000 1.139 181 T CB -0.174 68.575 68.868 -0.198 0.000 0.881 181 T HN 0.196 nan 8.240 nan 0.000 0.532 182 W N 2.449 123.768 121.300 0.031 0.000 2.529 182 W HA 0.515 5.175 4.660 -0.000 0.000 0.321 182 W C 0.658 177.191 176.519 0.023 0.000 1.047 182 W CA -0.875 56.502 57.345 0.053 0.000 1.216 182 W CB 1.509 30.997 29.460 0.048 0.000 1.357 182 W HN 0.646 nan 8.180 nan 0.000 0.489 183 T N -1.283 113.456 114.554 0.308 0.000 2.887 183 T HA 0.378 4.728 4.350 -0.000 0.000 0.292 183 T C -0.159 174.660 174.700 0.198 0.000 1.087 183 T CA -1.068 61.134 62.100 0.171 0.000 1.009 183 T CB 1.448 70.358 68.868 0.069 0.000 1.203 183 T HN 0.590 nan 8.240 nan 0.000 0.518 184 N N -0.170 118.609 118.700 0.132 0.000 2.401 184 N HA 0.280 5.020 4.740 -0.000 0.000 0.264 184 N C 0.238 175.814 175.510 0.110 0.000 1.238 184 N CA -0.721 52.411 53.050 0.138 0.000 0.889 184 N CB 0.634 39.181 38.487 0.099 0.000 1.196 184 N HN 0.823 nan 8.380 nan 0.000 0.511 185 T N -3.264 111.333 114.554 0.072 0.000 2.676 185 T HA 0.263 4.613 4.350 -0.000 0.000 0.269 185 T C 1.237 175.781 174.700 -0.260 0.000 0.952 185 T CA -0.136 61.941 62.100 -0.040 0.000 1.040 185 T CB 1.006 69.825 68.868 -0.081 0.000 1.352 185 T HN 0.034 nan 8.240 nan 0.000 0.554 186 S N -0.224 115.093 115.700 -0.639 0.000 2.489 186 S HA 0.328 4.798 4.470 -0.000 0.000 0.228 186 S C 1.187 175.386 174.600 -0.668 0.000 0.995 186 S CA -0.053 57.316 58.200 -1.385 0.000 0.934 186 S CB -0.968 61.573 63.200 -1.098 0.000 0.771 186 S HN 1.133 nan 8.310 nan 0.000 0.522 187 A N 2.518 125.127 122.820 -0.352 0.000 2.511 187 A HA 0.364 4.684 4.320 -0.000 0.000 0.242 187 A C 0.113 177.561 177.584 -0.226 0.000 1.069 187 A CA -0.540 51.352 52.037 -0.241 0.000 0.763 187 A CB -0.167 18.722 19.000 -0.184 0.000 1.001 187 A HN 0.434 nan 8.150 nan 0.000 0.498 188 N N 0.919 119.410 118.700 -0.348 0.000 2.454 188 N HA 0.210 4.950 4.740 -0.000 0.000 0.260 188 N C -1.184 173.920 175.510 -0.677 0.000 1.218 188 N CA 0.921 53.538 53.050 -0.722 0.000 0.904 188 N CB -0.051 37.599 38.487 -1.394 0.000 1.065 188 N HN 0.545 nan 8.380 nan 0.000 0.462 189 Y N 0.252 120.371 120.300 -0.301 0.000 2.335 189 Y HA 0.230 4.780 4.550 -0.000 0.000 0.338 189 Y C 0.863 176.823 175.900 0.101 0.000 0.977 189 Y CA -0.929 56.978 58.100 -0.323 0.000 1.114 189 Y CB 1.074 39.111 38.460 -0.705 0.000 1.182 189 Y HN 0.417 nan 8.280 nan 0.000 0.463 190 N N 3.819 122.792 118.700 0.454 0.000 2.431 190 N HA -0.049 4.691 4.740 -0.000 0.000 0.265 190 N C 0.730 176.549 175.510 0.516 0.000 1.184 190 N CA 0.070 53.413 53.050 0.488 0.000 0.943 190 N CB 0.897 39.728 38.487 0.574 0.000 1.080 190 N HN 0.827 nan 8.380 nan 0.000 0.477 191 L N 6.777 128.281 121.223 0.468 0.000 2.046 191 L HA -0.082 4.257 4.340 -0.000 0.000 0.208 191 L C 1.898 178.841 176.870 0.121 0.000 1.077 191 L CA 1.678 56.681 54.840 0.272 0.000 0.747 191 L CB -1.032 41.070 42.059 0.071 0.000 0.896 191 L HN 0.645 nan 8.230 nan 0.000 0.432 192 F N -0.151 119.827 119.950 0.046 0.000 2.091 192 F HA -0.254 4.273 4.527 0.000 0.000 0.299 192 F C 1.994 177.781 175.800 -0.021 0.000 1.103 192 F CA 2.053 60.042 58.000 -0.017 0.000 1.228 192 F CB -0.576 38.425 39.000 0.002 0.000 0.984 192 F HN 0.091 nan 8.300 nan 0.000 0.477 193 L N -0.513 120.550 121.223 -0.266 0.000 2.056 193 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 193 L C 2.429 179.222 176.870 -0.128 0.000 1.078 193 L CA 1.072 55.675 54.840 -0.396 0.000 0.749 193 L CB -0.854 41.118 42.059 -0.146 0.000 0.901 193 L HN 0.054 nan 8.230 nan 0.000 0.433 194 V N 0.088 120.079 119.914 0.128 0.000 2.343 194 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 194 V C 2.763 178.888 176.094 0.052 0.000 1.051 194 V CA 1.791 64.206 62.300 0.192 0.000 1.036 194 V CB -0.920 31.140 31.823 0.395 0.000 0.654 194 V HN 0.477 nan 8.190 nan 0.000 0.451 195 A N 0.111 122.875 122.820 -0.092 0.000 1.902 195 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 195 A C 2.456 179.566 177.584 -0.789 0.000 1.181 195 A CA 2.172 53.918 52.037 -0.486 0.000 0.623 195 A CB -0.860 17.743 19.000 -0.662 0.000 0.818 195 A HN 0.577 nan 8.150 nan 0.000 0.443 196 A N -0.808 121.721 122.820 -0.484 0.000 1.908 196 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 196 A C 2.027 179.678 177.584 0.111 0.000 1.181 196 A CA 2.259 54.172 52.037 -0.208 0.000 0.627 196 A CB -0.971 17.768 19.000 -0.434 0.000 0.818 196 A HN 0.825 nan 8.150 nan 0.000 0.445 197 H N -0.386 118.649 119.070 -0.059 0.000 2.321 197 H HA -0.101 4.455 4.556 -0.000 0.000 0.300 197 H C 1.985 177.278 175.328 -0.059 0.000 1.087 197 H CA 1.878 57.940 56.048 0.024 0.000 1.319 197 H CB 0.044 29.818 29.762 0.021 0.000 1.379 197 H HN 0.384 nan 8.280 nan 0.000 0.501 198 E N 0.098 120.295 120.200 -0.004 0.000 2.118 198 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 198 E C 2.013 178.608 176.600 -0.007 0.000 0.992 198 E CA 0.764 57.147 56.400 -0.029 0.000 0.804 198 E CB -0.363 29.216 29.700 -0.202 0.000 0.741 198 E HN 0.528 nan 8.360 nan 0.000 0.458 199 F N 0.634 120.523 119.950 -0.102 0.000 2.293 199 F HA 0.044 4.571 4.527 -0.000 0.000 0.300 199 F C 2.419 177.928 175.800 -0.484 0.000 1.086 199 F CA 0.698 58.547 58.000 -0.251 0.000 1.375 199 F CB -1.381 37.371 39.000 -0.412 0.000 1.045 199 F HN 0.042 nan 8.300 nan 0.000 0.516 200 G N -0.243 108.318 108.800 -0.397 0.000 2.446 200 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 200 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 200 G C 1.627 176.286 174.900 -0.403 0.000 1.168 200 G CA 1.016 45.661 45.100 -0.758 0.000 0.771 200 G HN 0.331 nan 8.290 nan 0.000 0.551 201 H N 0.900 119.841 119.070 -0.214 0.000 2.352 201 H HA -0.030 4.526 4.556 0.000 0.000 0.299 201 H C 3.023 178.322 175.328 -0.048 0.000 1.097 201 H CA 1.453 57.410 56.048 -0.152 0.000 1.311 201 H CB -0.588 29.080 29.762 -0.158 0.000 1.377 201 H HN 0.289 nan 8.280 nan 0.000 0.504 202 S N 0.479 116.282 115.700 0.172 0.000 2.419 202 S HA -0.070 4.400 4.470 -0.000 0.000 0.235 202 S C 2.225 177.041 174.600 0.360 0.000 1.019 202 S CA 0.700 59.067 58.200 0.278 0.000 0.982 202 S CB -0.124 63.284 63.200 0.347 0.000 0.789 202 S HN 0.282 nan 8.310 nan 0.000 0.490 203 L N -0.167 121.180 121.223 0.205 0.000 2.567 203 L HA 0.280 4.620 4.340 -0.000 0.000 0.225 203 L C 1.652 178.664 176.870 0.236 0.000 1.119 203 L CA 0.455 55.483 54.840 0.313 0.000 0.871 203 L CB 0.009 42.107 42.059 0.066 0.000 1.036 203 L HN 0.491 nan 8.230 nan 0.000 0.459 204 G N -0.035 108.803 108.800 0.062 0.000 2.175 204 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.182 204 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.182 204 G C 0.058 174.941 174.900 -0.030 0.000 1.003 204 G CA -0.605 44.492 45.100 -0.005 0.000 0.666 204 G HN 0.093 nan 8.290 nan 0.000 0.506 205 L N 0.983 122.173 121.223 -0.056 0.000 2.375 205 L HA 0.726 5.066 4.340 -0.000 0.000 0.271 205 L C 1.030 177.884 176.870 -0.026 0.000 1.107 205 L CA -0.158 54.648 54.840 -0.057 0.000 0.806 205 L CB 1.436 43.439 42.059 -0.093 0.000 1.146 205 L HN 0.323 nan 8.230 nan 0.000 0.447 206 A N 1.761 124.576 122.820 -0.009 0.000 2.247 206 A HA 0.434 4.754 4.320 -0.000 0.000 0.313 206 A C -0.455 177.152 177.584 0.038 0.000 1.109 206 A CA -0.499 51.535 52.037 -0.005 0.000 0.890 206 A CB 0.224 19.217 19.000 -0.013 0.000 1.239 206 A HN 0.781 nan 8.150 nan 0.000 0.506 207 H N -0.213 118.923 119.070 0.111 0.000 2.790 207 H HA 0.302 4.858 4.556 -0.000 0.000 0.358 207 H C 0.325 175.695 175.328 0.068 0.000 1.103 207 H CA 0.628 56.730 56.048 0.090 0.000 1.426 207 H CB 0.751 30.562 29.762 0.081 0.000 1.424 207 H HN 0.532 nan 8.280 nan 0.000 0.599 208 S N 0.452 116.298 115.700 0.243 0.000 2.565 208 S HA 0.098 4.568 4.470 -0.000 0.000 0.290 208 S C 1.060 175.785 174.600 0.207 0.000 1.150 208 S CA -0.480 57.837 58.200 0.194 0.000 1.058 208 S CB 0.862 64.186 63.200 0.205 0.000 1.032 208 S HN 0.749 nan 8.310 nan 0.000 0.510 209 S N 1.843 117.658 115.700 0.191 0.000 2.558 209 S HA 0.066 4.536 4.470 -0.000 0.000 0.217 209 S C 0.301 175.081 174.600 0.300 0.000 0.975 209 S CA -0.100 58.237 58.200 0.229 0.000 0.912 209 S CB -0.198 63.085 63.200 0.138 0.000 0.776 209 S HN 0.720 nan 8.310 nan 0.000 0.526 210 D N 3.930 124.469 120.400 0.231 0.000 2.359 210 D HA 0.188 4.828 4.640 -0.000 0.000 0.250 210 D C -1.405 174.890 176.300 -0.008 0.000 1.264 210 D CA -2.168 51.893 54.000 0.101 0.000 0.911 210 D CB 1.386 42.233 40.800 0.078 0.000 1.056 210 D HN 0.135 nan 8.370 nan 0.000 0.499 211 P HA -0.019 nan 4.420 nan 0.000 0.230 211 P C 1.074 178.107 177.300 -0.446 0.000 1.158 211 P CA 0.428 63.025 63.100 -0.839 0.000 0.769 211 P CB 0.278 31.594 31.700 -0.641 0.000 0.807 212 G N -0.525 108.161 108.800 -0.191 0.000 2.985 212 G HA2 0.278 4.238 3.960 -0.000 0.000 0.209 212 G HA3 0.278 4.238 3.960 -0.000 0.000 0.209 212 G C 0.660 175.545 174.900 -0.025 0.000 1.165 212 G CA 0.222 45.263 45.100 -0.099 0.000 0.776 212 G HN 0.444 nan 8.290 nan 0.000 0.541 213 A N -0.019 122.818 122.820 0.028 0.000 2.322 213 A HA 0.555 4.875 4.320 -0.000 0.000 0.269 213 A C 1.272 178.945 177.584 0.148 0.000 1.094 213 A CA -0.559 51.537 52.037 0.098 0.000 0.807 213 A CB 0.829 19.920 19.000 0.152 0.000 1.047 213 A HN 0.296 nan 8.150 nan 0.000 0.487 214 L N 1.562 122.871 121.223 0.143 0.000 2.131 214 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 214 L C 1.629 178.693 176.870 0.323 0.000 1.092 214 L CA 1.863 56.817 54.840 0.190 0.000 0.759 214 L CB -0.349 41.785 42.059 0.125 0.000 0.903 214 L HN 0.653 nan 8.230 nan 0.000 0.435 215 M N -1.094 118.671 119.600 0.275 0.000 2.633 215 M HA 0.042 4.522 4.480 -0.000 0.000 0.226 215 M C -0.022 176.494 176.300 0.359 0.000 1.137 215 M CA -0.308 55.141 55.300 0.249 0.000 1.020 215 M CB -1.615 31.060 32.600 0.125 0.000 1.675 215 M HN 0.160 nan 8.290 nan 0.000 0.500 216 Y N 3.035 123.444 120.300 0.182 0.000 2.597 216 Y HA 0.050 4.600 4.550 0.000 0.000 0.336 216 Y C -1.412 174.470 175.900 -0.030 0.000 1.216 216 Y CA -0.939 57.203 58.100 0.070 0.000 1.463 216 Y CB 0.567 39.046 38.460 0.031 0.000 1.303 216 Y HN 0.060 nan 8.280 nan 0.000 0.576 217 P HA 0.031 nan 4.420 nan 0.000 0.245 217 P C -1.185 175.869 177.300 -0.410 0.000 1.212 217 P CA 0.900 63.527 63.100 -0.789 0.000 0.774 217 P CB 0.185 31.388 31.700 -0.827 0.000 0.999 218 N N -0.887 117.690 118.700 -0.206 0.000 2.296 218 N HA 0.207 4.947 4.740 -0.000 0.000 0.294 218 N C -1.053 174.525 175.510 0.114 0.000 1.033 218 N CA -0.834 52.224 53.050 0.014 0.000 0.839 218 N CB 1.259 39.792 38.487 0.077 0.000 1.395 218 N HN -0.091 nan 8.380 nan 0.000 0.479 219 Y N 2.711 123.005 120.300 -0.009 0.000 2.597 219 Y HA 0.332 4.882 4.550 -0.000 0.000 0.336 219 Y C -0.448 175.507 175.900 0.092 0.000 1.216 219 Y CA -0.093 58.026 58.100 0.031 0.000 1.463 219 Y CB 0.394 38.897 38.460 0.072 0.000 1.303 219 Y HN 0.545 nan 8.280 nan 0.000 0.576 220 A N 6.300 128.721 122.820 -0.665 0.000 2.566 220 A HA 0.436 4.756 4.320 -0.000 0.000 0.297 220 A C -1.778 175.404 177.584 -0.669 0.000 1.059 220 A CA -0.804 50.924 52.037 -0.515 0.000 0.691 220 A CB 0.344 19.242 19.000 -0.170 0.000 1.282 220 A HN 0.752 nan 8.150 nan 0.000 0.401 221 F N 3.328 122.981 119.950 -0.494 0.000 2.518 221 F HA 0.573 5.099 4.527 -0.000 0.000 0.359 221 F C 0.953 176.646 175.800 -0.179 0.000 1.118 221 F CA 0.437 58.270 58.000 -0.278 0.000 1.287 221 F CB 0.692 39.644 39.000 -0.080 0.000 1.132 221 F HN 0.696 nan 8.300 nan 0.000 0.587 222 R N 3.909 123.762 120.500 -1.079 0.000 2.771 222 R HA 0.366 4.706 4.340 -0.000 0.000 0.274 222 R C -1.150 174.434 176.300 -1.193 0.000 0.987 222 R CA -0.974 54.638 56.100 -0.815 0.000 0.908 222 R CB 0.779 30.871 30.300 -0.346 0.000 1.213 222 R HN 0.446 nan 8.270 nan 0.000 0.468 223 E N 1.677 121.563 120.200 -0.523 0.000 2.465 223 E HA -0.005 4.345 4.350 -0.000 0.000 0.260 223 E C 0.600 177.114 176.600 -0.143 0.000 0.980 223 E CA 0.694 56.947 56.400 -0.245 0.000 0.927 223 E CB 0.834 30.527 29.700 -0.011 0.000 0.934 223 E HN 0.754 nan 8.360 nan 0.000 0.459 224 T N -1.903 112.611 114.554 -0.066 0.000 3.022 224 T HA -0.030 4.320 4.350 -0.000 0.000 0.250 224 T C 1.503 176.186 174.700 -0.028 0.000 1.060 224 T CA 0.401 62.489 62.100 -0.019 0.000 1.013 224 T CB 0.076 68.955 68.868 0.018 0.000 0.982 224 T HN 0.276 nan 8.240 nan 0.000 0.508 225 S N 2.386 118.094 115.700 0.013 0.000 2.423 225 S HA 0.030 4.500 4.470 -0.000 0.000 0.231 225 S C 1.214 175.808 174.600 -0.010 0.000 1.014 225 S CA 0.363 58.557 58.200 -0.010 0.000 0.965 225 S CB -0.368 62.841 63.200 0.016 0.000 0.785 225 S HN 0.582 nan 8.310 nan 0.000 0.495 226 N N -0.011 118.706 118.700 0.029 0.000 2.588 226 N HA 0.195 4.935 4.740 -0.000 0.000 0.298 226 N C -1.450 174.096 175.510 0.061 0.000 1.718 226 N CA -0.230 52.836 53.050 0.026 0.000 0.888 226 N CB 0.682 39.175 38.487 0.010 0.000 1.389 226 N HN 0.366 nan 8.380 nan 0.000 0.491 227 Y N 2.821 123.103 120.300 -0.030 0.000 2.346 227 Y HA 0.217 4.767 4.550 -0.000 0.000 0.330 227 Y C 0.503 176.416 175.900 0.022 0.000 1.178 227 Y CA -0.105 58.007 58.100 0.020 0.000 1.331 227 Y CB 0.670 39.215 38.460 0.142 0.000 1.253 227 Y HN 0.097 nan 8.280 nan 0.000 0.529 228 S N 5.347 120.665 115.700 -0.636 0.000 2.564 228 S HA 0.454 4.924 4.470 -0.000 0.000 0.274 228 S C -1.542 172.603 174.600 -0.758 0.000 1.124 228 S CA -1.146 56.767 58.200 -0.477 0.000 0.869 228 S CB 1.386 64.434 63.200 -0.254 0.000 1.105 228 S HN 0.599 nan 8.310 nan 0.000 0.472 229 L N 2.432 123.370 121.223 -0.474 0.000 2.578 229 L HA 0.298 4.638 4.340 -0.000 0.000 0.279 229 L C -2.105 174.564 176.870 -0.334 0.000 1.227 229 L CA -0.865 53.713 54.840 -0.436 0.000 0.900 229 L CB -0.792 41.042 42.059 -0.375 0.000 1.144 229 L HN 0.569 nan 8.230 nan 0.000 0.496 230 P HA 0.015 nan 4.420 nan 0.000 0.268 230 P C 0.263 177.509 177.300 -0.090 0.000 1.208 230 P CA -0.232 62.780 63.100 -0.146 0.000 0.777 230 P CB 0.496 32.156 31.700 -0.067 0.000 0.875 231 Q N 1.477 121.241 119.800 -0.060 0.000 2.135 231 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 231 Q C 1.536 177.541 176.000 0.008 0.000 0.981 231 Q CA 2.017 57.805 55.803 -0.026 0.000 0.856 231 Q CB -0.905 27.821 28.738 -0.020 0.000 0.902 231 Q HN 0.495 nan 8.270 nan 0.000 0.425 232 D N -0.586 119.827 120.400 0.020 0.000 2.178 232 D HA -0.156 4.484 4.640 -0.000 0.000 0.201 232 D C 0.951 177.304 176.300 0.089 0.000 0.980 232 D CA 1.449 55.482 54.000 0.055 0.000 0.842 232 D CB 0.026 40.865 40.800 0.064 0.000 0.948 232 D HN 0.332 nan 8.370 nan 0.000 0.472 233 D N -0.297 120.154 120.400 0.084 0.000 2.194 233 D HA -0.062 4.578 4.640 -0.000 0.000 0.204 233 D C 2.277 178.692 176.300 0.191 0.000 0.964 233 D CA 0.379 54.477 54.000 0.163 0.000 0.846 233 D CB 0.099 40.942 40.800 0.071 0.000 0.962 233 D HN 0.383 nan 8.370 nan 0.000 0.490 234 I N 1.846 122.463 120.570 0.078 0.000 2.163 234 I HA -0.258 3.912 4.170 -0.000 0.000 0.243 234 I C 1.973 178.167 176.117 0.129 0.000 1.085 234 I CA 1.141 62.499 61.300 0.098 0.000 1.347 234 I CB -0.215 37.805 38.000 0.033 0.000 1.044 234 I HN -0.161 nan 8.210 nan 0.000 0.408 235 D N 0.998 121.456 120.400 0.096 0.000 2.123 235 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 235 D C 2.178 178.545 176.300 0.111 0.000 0.992 235 D CA 1.694 55.746 54.000 0.088 0.000 0.833 235 D CB -0.593 40.246 40.800 0.065 0.000 0.954 235 D HN 0.444 nan 8.370 nan 0.000 0.455 236 G N 0.977 109.863 108.800 0.144 0.000 2.404 236 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.215 236 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.215 236 G C 1.631 176.635 174.900 0.174 0.000 1.174 236 G CA 0.035 45.222 45.100 0.145 0.000 0.780 236 G HN 0.253 nan 8.290 nan 0.000 0.537 237 I N 0.132 120.871 120.570 0.282 0.000 2.394 237 I HA -0.097 4.073 4.170 -0.000 0.000 0.251 237 I C 2.588 178.874 176.117 0.282 0.000 1.136 237 I CA 0.981 62.488 61.300 0.346 0.000 1.425 237 I CB -0.123 38.190 38.000 0.522 0.000 1.079 237 I HN 0.203 nan 8.210 nan 0.000 0.425 238 Q N 0.619 120.543 119.800 0.206 0.000 2.119 238 Q HA -0.150 4.190 4.340 -0.000 0.000 0.201 238 Q C 2.264 178.322 176.000 0.096 0.000 0.972 238 Q CA 1.649 57.543 55.803 0.151 0.000 0.847 238 Q CB -0.225 28.581 28.738 0.113 0.000 0.903 238 Q HN 0.602 nan 8.270 nan 0.000 0.433 239 A N 0.568 123.430 122.820 0.071 0.000 1.972 239 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 239 A C 2.021 179.584 177.584 -0.035 0.000 1.169 239 A CA 1.055 53.105 52.037 0.022 0.000 0.635 239 A CB -0.413 18.600 19.000 0.021 0.000 0.810 239 A HN 0.292 nan 8.150 nan 0.000 0.446 240 I N -3.237 117.288 120.570 -0.076 0.000 2.385 240 I HA -0.080 4.090 4.170 -0.000 0.000 0.244 240 I C 1.706 177.585 176.117 -0.397 0.000 1.089 240 I CA 1.038 62.147 61.300 -0.318 0.000 1.410 240 I CB -0.047 37.646 38.000 -0.511 0.000 1.117 240 I HN 0.344 nan 8.210 nan 0.000 0.429 241 Y N 0.776 121.116 120.300 0.066 0.000 2.445 241 Y HA 0.445 4.995 4.550 -0.000 0.000 0.247 241 Y C 1.280 177.213 175.900 0.055 0.000 1.129 241 Y CA 0.069 58.207 58.100 0.065 0.000 1.251 241 Y CB 0.020 38.529 38.460 0.082 0.000 1.176 241 Y HN 0.189 nan 8.280 nan 0.000 0.522 242 G N 0.000 108.895 108.800 0.159 0.000 5.446 242 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 242 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 242 G CA 0.000 45.173 45.100 0.122 0.000 0.502 242 G HN 0.000 nan 8.290 nan 0.000 0.925