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 1zp5_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 0.000 176.326 176.300 0.043 0.000 1.140 80 M CA 0.000 55.345 55.300 0.075 0.000 0.988 80 M CB 0.000 32.644 32.600 0.073 0.000 1.302 81 L N 2.836 124.074 121.223 0.025 0.000 2.255 81 L HA 0.328 4.649 4.340 -0.031 0.000 0.289 81 L C -0.251 176.610 176.870 -0.016 0.000 1.046 81 L CA -0.354 54.484 54.840 -0.002 0.000 0.816 81 L CB 1.442 43.495 42.059 -0.009 0.000 1.197 81 L HN 0.168 nan 8.230 nan 0.000 0.427 82 T N 5.760 120.296 114.554 -0.031 0.000 2.891 82 T HA 0.024 4.355 4.350 -0.031 0.000 0.296 82 T C -2.135 172.533 174.700 -0.053 0.000 1.025 82 T CA -0.467 61.605 62.100 -0.046 0.000 1.149 82 T CB 0.038 68.868 68.868 -0.063 0.000 1.007 82 T HN 0.386 nan 8.240 nan 0.000 0.528 83 P HA 0.174 nan 4.420 nan 0.000 0.262 83 P C 0.827 178.091 177.300 -0.060 0.000 1.199 83 P CA 0.321 63.393 63.100 -0.048 0.000 0.763 83 P CB 0.418 32.092 31.700 -0.044 0.000 0.790 84 G N 3.726 112.491 108.800 -0.059 0.000 2.229 84 G HA2 -0.217 3.724 3.960 -0.031 0.000 0.189 84 G HA3 -0.217 3.724 3.960 -0.031 0.000 0.189 84 G C 0.446 175.299 174.900 -0.078 0.000 1.000 84 G CA -0.171 44.889 45.100 -0.066 0.000 0.663 84 G HN 0.513 nan 8.290 nan 0.000 0.493 85 N N 0.104 118.755 118.700 -0.082 0.000 2.716 85 N HA -0.122 4.599 4.740 -0.031 0.000 0.250 85 N C -2.027 173.404 175.510 -0.131 0.000 1.033 85 N CA 1.511 54.501 53.050 -0.101 0.000 0.727 85 N CB -1.177 37.257 38.487 -0.090 0.000 0.950 85 N HN 0.642 nan 8.380 nan 0.000 0.541 86 P HA 0.139 nan 4.420 nan 0.000 0.271 86 P C -0.066 177.105 177.300 -0.216 0.000 1.216 86 P CA 0.533 63.528 63.100 -0.174 0.000 0.771 86 P CB 0.863 32.458 31.700 -0.174 0.000 0.864 87 K N 1.428 121.685 120.400 -0.237 0.000 2.555 87 K HA 0.500 4.801 4.320 -0.031 0.000 0.279 87 K C -1.261 175.273 176.600 -0.110 0.000 0.986 87 K CA -1.056 55.108 56.287 -0.206 0.000 0.880 87 K CB 0.868 33.143 32.500 -0.375 0.000 1.474 87 K HN 0.205 nan 8.250 nan 0.000 0.433 88 W N 1.215 122.671 121.300 0.261 0.000 2.237 88 W HA 0.206 4.847 4.660 -0.032 0.000 0.335 88 W C 1.064 177.687 176.519 0.175 0.000 1.230 88 W CA -0.215 57.249 57.345 0.197 0.000 1.253 88 W CB 0.766 30.331 29.460 0.176 0.000 1.129 88 W HN 0.657 nan 8.180 nan 0.000 0.590 89 E N 1.012 121.441 120.200 0.380 0.000 2.389 89 E HA 0.091 4.422 4.350 -0.031 0.000 0.199 89 E C 0.241 176.947 176.600 0.177 0.000 0.978 89 E CA 0.389 56.920 56.400 0.219 0.000 0.912 89 E CB 0.100 29.886 29.700 0.142 0.000 0.907 89 E HN 0.408 nan 8.360 nan 0.000 0.494 90 R N 0.551 121.160 120.500 0.181 0.000 2.457 90 R HA 0.246 4.567 4.340 -0.031 0.000 0.284 90 R C 1.398 177.683 176.300 -0.024 0.000 1.024 90 R CA 0.343 56.470 56.100 0.045 0.000 1.025 90 R CB 0.846 31.136 30.300 -0.016 0.000 1.063 90 R HN 0.019 nan 8.270 nan 0.000 0.493 91 T N -2.208 112.293 114.554 -0.087 0.000 3.040 91 T HA -0.015 4.316 4.350 -0.031 0.000 0.252 91 T C 0.610 175.125 174.700 -0.309 0.000 1.064 91 T CA 0.159 62.154 62.100 -0.174 0.000 1.110 91 T CB 0.020 68.820 68.868 -0.115 0.000 0.921 91 T HN 0.548 nan 8.240 nan 0.000 0.480 92 N N 1.112 119.657 118.700 -0.259 0.000 2.527 92 N HA 0.436 5.158 4.740 -0.031 0.000 0.236 92 N C -1.135 174.179 175.510 -0.325 0.000 0.999 92 N CA -0.491 52.382 53.050 -0.296 0.000 0.935 92 N CB 0.464 38.838 38.487 -0.190 0.000 1.132 92 N HN 0.304 nan 8.380 nan 0.000 0.511 93 L N 2.292 123.246 121.223 -0.449 0.000 2.325 93 L HA 0.457 4.779 4.340 -0.031 0.000 0.278 93 L C 0.754 177.467 176.870 -0.262 0.000 1.023 93 L CA -0.895 53.692 54.840 -0.422 0.000 0.811 93 L CB 1.771 43.473 42.059 -0.595 0.000 1.249 93 L HN 0.462 nan 8.230 nan 0.000 0.431 94 T N -1.164 113.257 114.554 -0.220 0.000 2.928 94 T HA 0.619 4.950 4.350 -0.031 0.000 0.284 94 T C -0.695 173.946 174.700 -0.098 0.000 1.008 94 T CA -0.536 61.464 62.100 -0.167 0.000 1.057 94 T CB 1.415 70.191 68.868 -0.154 0.000 1.018 94 T HN 0.508 nan 8.240 nan 0.000 0.493 95 Y N -0.867 119.312 120.300 -0.201 0.000 2.588 95 Y HA 0.816 5.348 4.550 -0.031 0.000 0.343 95 Y C -0.830 175.046 175.900 -0.041 0.000 1.065 95 Y CA -1.553 56.459 58.100 -0.147 0.000 1.038 95 Y CB 1.813 40.086 38.460 -0.311 0.000 1.297 95 Y HN 0.841 nan 8.280 nan 0.000 0.467 96 R N 3.340 123.937 120.500 0.163 0.000 2.548 96 R HA 0.492 4.814 4.340 -0.031 0.000 0.280 96 R C -1.928 174.473 176.300 0.169 0.000 1.061 96 R CA -0.745 55.399 56.100 0.073 0.000 0.915 96 R CB 1.763 32.078 30.300 0.025 0.000 1.210 96 R HN 0.999 nan 8.270 nan 0.000 0.442 97 I N 6.019 126.668 120.570 0.132 0.000 2.308 97 I HA 0.171 4.322 4.170 -0.031 0.000 0.293 97 I C 1.616 177.691 176.117 -0.070 0.000 1.078 97 I CA -0.131 61.169 61.300 0.002 0.000 1.292 97 I CB 0.993 38.936 38.000 -0.095 0.000 1.423 97 I HN 0.490 nan 8.210 nan 0.000 0.493 98 R N 3.926 124.402 120.500 -0.040 0.000 2.092 98 R HA -0.055 4.266 4.340 -0.031 0.000 0.231 98 R C 0.267 176.565 176.300 -0.004 0.000 1.119 98 R CA 0.925 57.031 56.100 0.010 0.000 0.970 98 R CB -0.213 30.121 30.300 0.057 0.000 0.864 98 R HN 0.756 nan 8.270 nan 0.000 0.440 99 N N -1.842 116.791 118.700 -0.113 0.000 3.243 99 N HA 0.158 4.880 4.740 -0.031 0.000 0.280 99 N C -1.346 174.042 175.510 -0.203 0.000 1.545 99 N CA -0.777 52.267 53.050 -0.011 0.000 0.854 99 N CB 0.628 39.175 38.487 0.101 0.000 1.612 99 N HN -0.162 nan 8.380 nan 0.000 0.577 100 Y N -1.747 118.596 120.300 0.072 0.000 2.665 100 Y HA 0.639 5.169 4.550 -0.033 0.000 0.336 100 Y C 0.226 175.859 175.900 -0.445 0.000 1.085 100 Y CA -0.930 57.059 58.100 -0.187 0.000 1.096 100 Y CB 1.811 40.176 38.460 -0.157 0.000 1.301 100 Y HN 0.627 nan 8.280 nan 0.000 0.493 101 T N 1.604 115.716 114.554 -0.737 0.000 2.799 101 T HA 0.319 4.650 4.350 -0.031 0.000 0.286 101 T C -2.119 172.462 174.700 -0.199 0.000 0.973 101 T CA -2.140 59.648 62.100 -0.520 0.000 1.035 101 T CB 0.951 69.391 68.868 -0.714 0.000 0.932 101 T HN 0.339 nan 8.240 nan 0.000 0.469 102 P HA -0.064 nan 4.420 nan 0.000 0.219 102 P C 1.187 178.465 177.300 -0.036 0.000 1.146 102 P CA 1.043 64.120 63.100 -0.039 0.000 0.808 102 P CB 0.142 31.837 31.700 -0.009 0.000 0.779 103 Q N -1.417 118.369 119.800 -0.024 0.000 2.437 103 Q HA 0.028 4.349 4.340 -0.031 0.000 0.210 103 Q C 0.440 176.437 176.000 -0.006 0.000 0.972 103 Q CA 0.586 56.389 55.803 0.000 0.000 0.903 103 Q CB -0.079 28.684 28.738 0.042 0.000 0.967 103 Q HN 0.310 nan 8.270 nan 0.000 0.486 104 L N -0.296 120.904 121.223 -0.038 0.000 2.371 104 L HA 0.356 4.677 4.340 -0.031 0.000 0.262 104 L C -0.090 176.744 176.870 -0.060 0.000 1.006 104 L CA -1.038 53.782 54.840 -0.034 0.000 0.818 104 L CB 2.089 44.133 42.059 -0.025 0.000 1.354 104 L HN -0.045 nan 8.230 nan 0.000 0.415 105 S N -0.497 115.170 115.700 -0.054 0.000 2.593 105 S HA 0.144 4.595 4.470 -0.031 0.000 0.269 105 S C 0.687 175.213 174.600 -0.124 0.000 1.334 105 S CA -0.488 57.656 58.200 -0.093 0.000 1.015 105 S CB 1.118 64.276 63.200 -0.070 0.000 0.912 105 S HN 0.701 nan 8.310 nan 0.000 0.541 106 E N 1.225 121.255 120.200 -0.283 0.000 2.209 106 E HA -0.106 4.225 4.350 -0.031 0.000 0.196 106 E C 2.184 178.738 176.600 -0.077 0.000 0.993 106 E CA 1.312 57.425 56.400 -0.479 0.000 0.819 106 E CB -0.501 28.649 29.700 -0.916 0.000 0.745 106 E HN 0.767 nan 8.360 nan 0.000 0.477 107 A N 1.378 124.162 122.820 -0.059 0.000 1.858 107 A HA -0.250 4.051 4.320 -0.031 0.000 0.216 107 A C 1.964 179.577 177.584 0.049 0.000 1.190 107 A CA 1.588 53.632 52.037 0.011 0.000 0.617 107 A CB -0.424 18.571 19.000 -0.008 0.000 0.827 107 A HN 0.176 nan 8.150 nan 0.000 0.443 108 E N -0.453 119.766 120.200 0.031 0.000 2.153 108 E HA -0.110 4.221 4.350 -0.031 0.000 0.194 108 E C 1.917 178.560 176.600 0.071 0.000 0.988 108 E CA 1.187 57.613 56.400 0.043 0.000 0.811 108 E CB -0.230 29.486 29.700 0.027 0.000 0.746 108 E HN 0.393 nan 8.360 nan 0.000 0.466 109 V N 0.961 120.935 119.914 0.099 0.000 2.323 109 V HA -0.210 3.892 4.120 -0.031 0.000 0.244 109 V C 2.237 178.434 176.094 0.172 0.000 1.041 109 V CA 1.760 64.138 62.300 0.130 0.000 1.025 109 V CB -0.308 31.666 31.823 0.252 0.000 0.656 109 V HN 0.156 nan 8.190 nan 0.000 0.451 110 E N 0.680 121.021 120.200 0.235 0.000 2.058 110 E HA -0.246 4.085 4.350 -0.031 0.000 0.194 110 E C 2.412 179.129 176.600 0.195 0.000 0.997 110 E CA 1.678 58.225 56.400 0.246 0.000 0.801 110 E CB -0.400 29.431 29.700 0.220 0.000 0.746 110 E HN 0.417 nan 8.360 nan 0.000 0.450 111 R N 0.312 120.896 120.500 0.140 0.000 2.073 111 R HA -0.107 4.214 4.340 -0.031 0.000 0.234 111 R C 2.091 178.464 176.300 0.121 0.000 1.134 111 R CA 1.707 57.874 56.100 0.112 0.000 0.952 111 R CB -0.625 29.713 30.300 0.064 0.000 0.850 111 R HN 0.203 nan 8.270 nan 0.000 0.433 112 A N 1.743 124.635 122.820 0.119 0.000 1.902 112 A HA -0.093 4.209 4.320 -0.031 0.000 0.217 112 A C 2.268 179.972 177.584 0.200 0.000 1.181 112 A CA 1.290 53.429 52.037 0.170 0.000 0.623 112 A CB -0.343 18.732 19.000 0.125 0.000 0.818 112 A HN 0.314 nan 8.150 nan 0.000 0.443 113 I N 0.146 120.792 120.570 0.126 0.000 2.202 113 I HA -0.192 3.959 4.170 -0.031 0.000 0.242 113 I C 2.239 178.474 176.117 0.196 0.000 1.091 113 I CA 1.454 62.825 61.300 0.119 0.000 1.368 113 I CB -1.221 36.867 38.000 0.146 0.000 1.058 113 I HN 0.363 nan 8.210 nan 0.000 0.410 114 K N 0.621 121.173 120.400 0.254 0.000 2.026 114 K HA -0.183 4.118 4.320 -0.031 0.000 0.208 114 K C 1.652 178.424 176.600 0.286 0.000 1.048 114 K CA 1.439 57.906 56.287 0.299 0.000 0.929 114 K CB -0.267 32.402 32.500 0.281 0.000 0.713 114 K HN 0.293 nan 8.250 nan 0.000 0.439 115 D N 0.884 121.441 120.400 0.261 0.000 2.178 115 D HA -0.119 4.502 4.640 -0.031 0.000 0.201 115 D C 1.820 178.426 176.300 0.510 0.000 0.980 115 D CA 1.139 55.316 54.000 0.296 0.000 0.842 115 D CB -0.150 40.702 40.800 0.088 0.000 0.948 115 D HN 0.202 nan 8.370 nan 0.000 0.472 116 A N 0.236 123.327 122.820 0.452 0.000 1.902 116 A HA -0.148 4.153 4.320 -0.031 0.000 0.217 116 A C 1.989 179.711 177.584 0.229 0.000 1.181 116 A CA 0.916 53.062 52.037 0.182 0.000 0.623 116 A CB -0.869 18.073 19.000 -0.097 0.000 0.818 116 A HN 0.113 nan 8.150 nan 0.000 0.443 117 F N -0.101 119.964 119.950 0.192 0.000 2.186 117 F HA -0.068 4.441 4.527 -0.030 0.000 0.299 117 F C 2.320 178.203 175.800 0.139 0.000 1.090 117 F CA 1.581 59.481 58.000 -0.165 0.000 1.307 117 F CB -0.520 38.077 39.000 -0.673 0.000 1.019 117 F HN 0.304 nan 8.300 nan 0.000 0.489 118 E N 0.650 121.075 120.200 0.376 0.000 2.118 118 E HA -0.187 4.145 4.350 -0.031 0.000 0.195 118 E C 2.179 178.917 176.600 0.230 0.000 0.992 118 E CA 1.098 57.683 56.400 0.309 0.000 0.804 118 E CB -0.486 29.357 29.700 0.238 0.000 0.741 118 E HN 0.395 nan 8.360 nan 0.000 0.458 119 L N -0.991 120.327 121.223 0.157 0.000 2.042 119 L HA -0.192 4.130 4.340 -0.031 0.000 0.210 119 L C 2.052 178.836 176.870 -0.144 0.000 1.076 119 L CA 1.569 56.371 54.840 -0.063 0.000 0.749 119 L CB -0.389 41.514 42.059 -0.260 0.000 0.893 119 L HN 0.348 nan 8.230 nan 0.000 0.432 120 W N -0.698 120.718 121.300 0.192 0.000 2.494 120 W HA -0.117 4.525 4.660 -0.029 0.000 0.286 120 W C 2.955 179.630 176.519 0.260 0.000 1.218 120 W CA 0.853 58.329 57.345 0.219 0.000 1.313 120 W CB -0.427 29.188 29.460 0.258 0.000 1.105 120 W HN 0.151 nan 8.180 nan 0.000 0.561 121 S N 0.558 116.595 115.700 0.562 0.000 2.399 121 S HA -0.195 4.256 4.470 -0.031 0.000 0.231 121 S C 1.775 176.491 174.600 0.193 0.000 1.022 121 S CA 1.360 59.772 58.200 0.354 0.000 0.983 121 S CB -1.323 62.088 63.200 0.352 0.000 0.803 121 S HN 0.211 nan 8.310 nan 0.000 0.480 122 V N -1.713 118.302 119.914 0.167 0.000 3.380 122 V HA 0.570 4.672 4.120 -0.031 0.000 0.268 122 V C 1.664 177.807 176.094 0.081 0.000 1.168 122 V CA 0.740 63.097 62.300 0.096 0.000 1.156 122 V CB -0.866 30.995 31.823 0.063 0.000 0.785 122 V HN 0.558 nan 8.190 nan 0.000 0.487 123 A N 0.099 122.992 122.820 0.121 0.000 2.545 123 A HA 0.694 4.995 4.320 -0.031 0.000 0.263 123 A C 0.829 178.513 177.584 0.166 0.000 1.202 123 A CA 0.514 52.623 52.037 0.121 0.000 0.959 123 A CB 0.145 19.209 19.000 0.107 0.000 1.124 123 A HN 0.877 nan 8.150 nan 0.000 0.543 124 S N -2.008 113.786 115.700 0.156 0.000 2.688 124 S HA 0.623 5.075 4.470 -0.031 0.000 0.275 124 S C -2.946 171.682 174.600 0.046 0.000 1.175 124 S CA -0.835 57.441 58.200 0.126 0.000 0.818 124 S CB 1.007 64.285 63.200 0.130 0.000 1.157 124 S HN -0.126 nan 8.310 nan 0.000 0.482 125 P HA 0.319 nan 4.420 nan 0.000 0.245 125 P C -0.273 176.939 177.300 -0.146 0.000 1.206 125 P CA 0.054 63.131 63.100 -0.038 0.000 0.781 125 P CB -0.096 31.605 31.700 0.002 0.000 0.994 126 L N 0.395 121.470 121.223 -0.248 0.000 2.490 126 L HA 0.125 4.446 4.340 -0.031 0.000 0.274 126 L C 0.496 177.016 176.870 -0.583 0.000 1.201 126 L CA 0.345 54.884 54.840 -0.503 0.000 0.869 126 L CB 0.064 41.724 42.059 -0.664 0.000 1.123 126 L HN -0.097 nan 8.230 nan 0.000 0.484 127 I N 2.913 123.064 120.570 -0.698 0.000 2.436 127 I HA 0.323 4.475 4.170 -0.031 0.000 0.289 127 I C -0.824 174.859 176.117 -0.723 0.000 1.010 127 I CA -0.353 60.637 61.300 -0.517 0.000 1.098 127 I CB 1.643 39.486 38.000 -0.262 0.000 1.266 127 I HN 0.294 nan 8.210 nan 0.000 0.434 128 F N 3.489 123.350 119.950 -0.148 0.000 2.415 128 F HA 0.456 4.965 4.527 -0.030 0.000 0.348 128 F C 0.477 176.220 175.800 -0.096 0.000 1.119 128 F CA -0.537 57.316 58.000 -0.244 0.000 1.069 128 F CB 1.787 40.468 39.000 -0.531 0.000 1.124 128 F HN 0.239 nan 8.300 nan 0.000 0.472 129 T N 3.743 118.299 114.554 0.003 0.000 2.792 129 T HA 0.353 4.684 4.350 -0.031 0.000 0.280 129 T C -0.277 174.213 174.700 -0.351 0.000 0.990 129 T CA -0.778 61.264 62.100 -0.098 0.000 0.960 129 T CB 1.245 70.037 68.868 -0.126 0.000 0.939 129 T HN 0.513 nan 8.240 nan 0.000 0.439 130 R N 3.842 124.033 120.500 -0.514 0.000 2.390 130 R HA 0.603 4.925 4.340 -0.031 0.000 0.291 130 R C -0.268 175.771 176.300 -0.435 0.000 1.070 130 R CA -0.471 55.079 56.100 -0.917 0.000 1.014 130 R CB 0.310 30.193 30.300 -0.695 0.000 1.007 130 R HN 0.764 nan 8.270 nan 0.000 0.466 131 I N 0.396 120.734 120.570 -0.387 0.000 2.740 131 I HA 0.381 4.532 4.170 -0.031 0.000 0.303 131 I C -0.138 175.902 176.117 -0.127 0.000 1.044 131 I CA -0.811 60.376 61.300 -0.190 0.000 1.064 131 I CB 2.700 40.616 38.000 -0.141 0.000 1.249 131 I HN 0.490 nan 8.210 nan 0.000 0.433 132 S N 1.673 117.337 115.700 -0.059 0.000 2.503 132 S HA 0.231 4.683 4.470 -0.031 0.000 0.215 132 S C 0.355 174.965 174.600 0.017 0.000 1.003 132 S CA 0.018 58.215 58.200 -0.006 0.000 0.910 132 S CB -0.026 63.180 63.200 0.010 0.000 0.790 132 S HN 0.660 nan 8.310 nan 0.000 0.514 133 Q N -0.785 119.017 119.800 0.003 0.000 2.590 133 Q HA 0.552 4.873 4.340 -0.031 0.000 0.295 133 Q C -0.069 175.935 176.000 0.008 0.000 0.973 133 Q CA -0.285 55.529 55.803 0.018 0.000 0.768 133 Q CB 1.591 30.342 28.738 0.022 0.000 1.479 133 Q HN 0.339 nan 8.270 nan 0.000 0.419 134 G N 0.917 109.729 108.800 0.019 0.000 2.660 134 G HA2 -0.164 3.778 3.960 -0.031 0.000 0.247 134 G HA3 -0.164 3.778 3.960 -0.031 0.000 0.247 134 G C -0.963 173.949 174.900 0.020 0.000 1.328 134 G CA -0.613 44.496 45.100 0.014 0.000 0.884 134 G HN 0.405 nan 8.290 nan 0.000 0.531 135 E N 0.391 120.602 120.200 0.017 0.000 2.227 135 E HA 0.664 4.996 4.350 -0.031 0.000 0.282 135 E C 0.493 177.100 176.600 0.012 0.000 1.015 135 E CA 0.435 56.852 56.400 0.027 0.000 0.823 135 E CB 1.323 31.041 29.700 0.030 0.000 1.081 135 E HN 1.166 nan 8.360 nan 0.000 0.396 136 A N 3.413 126.246 122.820 0.022 0.000 2.346 136 A HA 0.377 4.678 4.320 -0.031 0.000 0.313 136 A C 0.573 178.166 177.584 0.014 0.000 1.140 136 A CA -0.533 51.502 52.037 -0.004 0.000 0.826 136 A CB 0.793 19.788 19.000 -0.007 0.000 1.332 136 A HN 0.574 nan 8.150 nan 0.000 0.457 137 D N -0.168 120.204 120.400 -0.047 0.000 2.144 137 D HA -0.018 4.604 4.640 -0.031 0.000 0.200 137 D C 0.122 176.437 176.300 0.025 0.000 0.978 137 D CA 1.732 55.685 54.000 -0.079 0.000 0.833 137 D CB 0.091 40.664 40.800 -0.379 0.000 0.961 137 D HN 0.455 nan 8.370 nan 0.000 0.470 138 I N 1.868 122.461 120.570 0.038 0.000 2.448 138 I HA 0.132 4.284 4.170 -0.031 0.000 0.281 138 I C -0.502 175.744 176.117 0.215 0.000 1.027 138 I CA -0.596 60.798 61.300 0.157 0.000 1.111 138 I CB 1.318 39.396 38.000 0.131 0.000 1.236 138 I HN -0.283 nan 8.210 nan 0.000 0.452 139 N N 7.115 125.953 118.700 0.231 0.000 2.455 139 N HA 0.529 5.251 4.740 -0.031 0.000 0.280 139 N C -0.701 174.989 175.510 0.301 0.000 1.055 139 N CA -0.221 52.974 53.050 0.241 0.000 0.961 139 N CB 2.356 40.984 38.487 0.234 0.000 1.121 139 N HN 0.396 nan 8.380 nan 0.000 0.476 140 I N 1.442 122.166 120.570 0.257 0.000 2.474 140 I HA 0.612 4.764 4.170 -0.031 0.000 0.294 140 I C -0.168 175.955 176.117 0.009 0.000 1.005 140 I CA -0.431 61.009 61.300 0.232 0.000 1.113 140 I CB 1.820 39.964 38.000 0.240 0.000 1.289 140 I HN 0.498 nan 8.210 nan 0.000 0.436 141 A N 4.947 127.682 122.820 -0.141 0.000 2.604 141 A HA 0.786 5.087 4.320 -0.031 0.000 0.295 141 A C -1.756 175.364 177.584 -0.772 0.000 1.067 141 A CA -0.493 51.240 52.037 -0.508 0.000 0.683 141 A CB 0.866 19.415 19.000 -0.751 0.000 1.281 141 A HN 0.397 nan 8.150 nan 0.000 0.407 142 F N 1.396 121.039 119.950 -0.512 0.000 2.388 142 F HA 0.690 5.198 4.527 -0.032 0.000 0.358 142 F C -0.526 175.076 175.800 -0.330 0.000 1.122 142 F CA 0.057 57.879 58.000 -0.297 0.000 1.056 142 F CB 1.187 40.085 39.000 -0.169 0.000 1.155 142 F HN 0.479 nan 8.300 nan 0.000 0.461 143 Y N 0.684 121.060 120.300 0.126 0.000 2.605 143 Y HA 0.519 5.051 4.550 -0.030 0.000 0.343 143 Y C -0.443 175.550 175.900 0.156 0.000 1.036 143 Y CA -1.574 56.570 58.100 0.073 0.000 1.065 143 Y CB 1.851 40.203 38.460 -0.179 0.000 1.288 143 Y HN 0.520 nan 8.280 nan 0.000 0.481 144 Q N 1.308 121.334 119.800 0.378 0.000 2.413 144 Q HA 0.675 4.996 4.340 -0.031 0.000 0.276 144 Q C -0.234 175.985 176.000 0.364 0.000 1.099 144 Q CA -0.965 55.037 55.803 0.331 0.000 0.814 144 Q CB 2.353 31.224 28.738 0.221 0.000 1.379 144 Q HN 0.624 nan 8.270 nan 0.000 0.436 145 R N 0.390 121.114 120.500 0.373 0.000 3.657 145 R HA -0.198 4.124 4.340 -0.031 0.000 0.533 145 R C -0.692 175.813 176.300 0.342 0.000 0.241 145 R CA 1.817 58.100 56.100 0.305 0.000 1.659 145 R CB -2.449 27.963 30.300 0.187 0.000 0.920 145 R HN 0.969 nan 8.270 nan 0.000 0.599 146 D N 3.304 123.816 120.400 0.187 0.000 2.417 146 D HA 0.087 4.709 4.640 -0.031 0.000 0.250 146 D C 0.901 177.259 176.300 0.098 0.000 1.166 146 D CA 0.573 54.620 54.000 0.079 0.000 0.881 146 D CB 0.063 40.873 40.800 0.017 0.000 1.164 146 D HN 0.568 nan 8.370 nan 0.000 0.467 147 H N 0.530 119.540 119.070 -0.099 0.000 2.924 147 H HA 0.332 4.870 4.556 -0.030 0.000 0.229 147 H C 0.933 176.081 175.328 -0.300 0.000 1.345 147 H CA -0.284 55.607 56.048 -0.262 0.000 1.044 147 H CB -0.100 29.437 29.762 -0.375 0.000 2.221 147 H HN 0.585 nan 8.280 nan 0.000 0.574 148 G N 2.564 111.185 108.800 -0.298 0.000 2.179 148 G HA2 -0.346 3.595 3.960 -0.031 0.000 0.260 148 G HA3 -0.346 3.595 3.960 -0.031 0.000 0.260 148 G C 0.340 175.111 174.900 -0.215 0.000 0.977 148 G CA 0.756 45.719 45.100 -0.228 0.000 0.641 148 G HN 0.640 nan 8.290 nan 0.000 0.533 149 D N -0.990 119.235 120.400 -0.292 0.000 2.540 149 D HA 0.177 4.799 4.640 -0.031 0.000 0.229 149 D C 0.890 177.095 176.300 -0.158 0.000 1.250 149 D CA -0.073 53.818 54.000 -0.181 0.000 0.817 149 D CB -0.574 40.172 40.800 -0.090 0.000 1.060 149 D HN 0.071 nan 8.370 nan 0.000 0.508 150 N N 0.039 118.610 118.700 -0.215 0.000 2.696 150 N HA -0.203 4.518 4.740 -0.031 0.000 0.249 150 N C -0.698 174.731 175.510 -0.135 0.000 1.090 150 N CA 1.034 53.989 53.050 -0.157 0.000 0.716 150 N CB -1.408 37.020 38.487 -0.099 0.000 1.020 150 N HN 0.278 nan 8.380 nan 0.000 0.548 151 S N 0.235 115.827 115.700 -0.180 0.000 2.143 151 S HA 0.251 4.702 4.470 -0.031 0.000 0.188 151 S C -2.466 172.077 174.600 -0.094 0.000 1.431 151 S CA -1.116 57.001 58.200 -0.139 0.000 1.253 151 S CB 0.713 63.719 63.200 -0.324 0.000 1.137 151 S HN 0.079 nan 8.310 nan 0.000 0.457 152 P HA 0.067 nan 4.420 nan 0.000 0.266 152 P C -0.165 177.196 177.300 0.102 0.000 1.195 152 P CA -0.163 62.934 63.100 -0.006 0.000 0.768 152 P CB 0.316 32.028 31.700 0.020 0.000 0.838 153 F N 1.922 122.081 119.950 0.348 0.000 2.390 153 F HA 0.120 4.630 4.527 -0.028 0.000 0.307 153 F C 1.616 177.492 175.800 0.126 0.000 1.227 153 F CA 0.225 58.345 58.000 0.199 0.000 1.179 153 F CB 0.039 39.116 39.000 0.129 0.000 1.280 153 F HN 0.333 nan 8.300 nan 0.000 0.548 154 D N -1.019 119.573 120.400 0.320 0.000 2.720 154 D HA 0.371 4.993 4.640 -0.031 0.000 0.285 154 D C 0.579 176.942 176.300 0.104 0.000 1.359 154 D CA 0.167 54.268 54.000 0.168 0.000 0.818 154 D CB -0.048 40.828 40.800 0.126 0.000 1.108 154 D HN 0.767 nan 8.370 nan 0.000 0.474 155 G N 1.097 109.961 108.800 0.106 0.000 2.796 155 G HA2 -0.209 3.732 3.960 -0.031 0.000 0.226 155 G HA3 -0.209 3.732 3.960 -0.031 0.000 0.226 155 G C -2.551 172.347 174.900 -0.004 0.000 1.381 155 G CA -0.904 44.227 45.100 0.051 0.000 0.867 155 G HN 0.252 nan 8.290 nan 0.000 0.552 156 P HA 0.036 nan 4.420 nan 0.000 0.263 156 P C 0.690 177.955 177.300 -0.059 0.000 1.168 156 P CA 1.151 64.219 63.100 -0.053 0.000 0.759 156 P CB 0.148 31.831 31.700 -0.029 0.000 0.782 157 N N 0.912 119.548 118.700 -0.108 0.000 5.925 157 N HA -0.261 4.460 4.740 -0.031 0.000 0.361 157 N C 0.910 176.342 175.510 -0.131 0.000 0.922 157 N CA 1.566 54.545 53.050 -0.117 0.000 1.177 157 N CB -1.501 36.989 38.487 0.005 0.000 0.806 157 N HN 0.803 nan 8.380 nan 0.000 0.456 158 G N -0.169 108.577 108.800 -0.091 0.000 2.543 158 G HA2 -0.313 3.628 3.960 -0.031 0.000 0.286 158 G HA3 -0.313 3.628 3.960 -0.031 0.000 0.286 158 G C -0.136 174.713 174.900 -0.086 0.000 1.153 158 G CA 0.448 45.517 45.100 -0.053 0.000 0.968 158 G HN 0.765 nan 8.290 nan 0.000 0.544 159 I N 3.007 123.567 120.570 -0.017 0.000 2.494 159 I HA 0.186 4.338 4.170 -0.031 0.000 0.289 159 I C 1.855 177.906 176.117 -0.111 0.000 1.106 159 I CA 0.292 61.610 61.300 0.029 0.000 1.369 159 I CB 0.295 38.434 38.000 0.231 0.000 1.410 159 I HN 0.441 nan 8.210 nan 0.000 0.523 160 L N 5.314 126.420 121.223 -0.195 0.000 2.209 160 L HA 0.222 4.543 4.340 -0.031 0.000 0.207 160 L C 0.965 177.720 176.870 -0.192 0.000 1.094 160 L CA 0.515 55.174 54.840 -0.303 0.000 0.790 160 L CB -0.136 41.694 42.059 -0.382 0.000 0.932 160 L HN 0.802 nan 8.230 nan 0.000 0.447 161 A N -1.243 121.497 122.820 -0.133 0.000 2.456 161 A HA 0.573 4.874 4.320 -0.031 0.000 0.294 161 A C -1.485 176.112 177.584 0.021 0.000 1.057 161 A CA -0.601 51.301 52.037 -0.225 0.000 0.623 161 A CB 0.884 19.581 19.000 -0.504 0.000 1.338 161 A HN 0.352 nan 8.150 nan 0.000 0.464 162 H N -1.850 117.252 119.070 0.054 0.000 3.003 162 H HA 0.845 5.383 4.556 -0.030 0.000 0.327 162 H C -0.731 174.475 175.328 -0.203 0.000 1.353 162 H CA -0.624 55.378 56.048 -0.076 0.000 1.142 162 H CB 1.280 30.975 29.762 -0.111 0.000 1.864 162 H HN 1.938 nan 8.280 nan 0.000 0.529 163 A N 1.061 123.811 122.820 -0.117 0.000 2.594 163 A HA 0.643 4.944 4.320 -0.031 0.000 0.291 163 A C -2.062 175.272 177.584 -0.417 0.000 1.105 163 A CA -0.775 51.210 52.037 -0.086 0.000 0.694 163 A CB 1.702 20.746 19.000 0.074 0.000 1.291 163 A HN 0.373 nan 8.150 nan 0.000 0.410 164 F N 1.020 120.924 119.950 -0.078 0.000 2.480 164 F HA 0.475 4.983 4.527 -0.031 0.000 0.329 164 F C 1.052 176.814 175.800 -0.064 0.000 1.091 164 F CA -0.417 57.518 58.000 -0.109 0.000 0.972 164 F CB 1.737 40.669 39.000 -0.112 0.000 1.150 164 F HN 0.750 nan 8.300 nan 0.000 0.467 165 Q N 2.234 122.036 119.800 0.003 0.000 2.524 165 Q HA 0.244 4.565 4.340 -0.031 0.000 0.246 165 Q C -2.627 173.280 176.000 -0.155 0.000 1.063 165 Q CA -1.769 53.992 55.803 -0.069 0.000 0.945 165 Q CB -0.321 28.346 28.738 -0.117 0.000 1.292 165 Q HN 0.281 nan 8.270 nan 0.000 0.518 166 P HA 0.030 nan 4.420 nan 0.000 0.260 166 P C -0.474 176.434 177.300 -0.652 0.000 1.172 166 P CA 1.075 63.575 63.100 -1.000 0.000 0.760 166 P CB 0.276 31.204 31.700 -1.286 0.000 0.773 167 G N 2.292 110.739 108.800 -0.587 0.000 2.428 167 G HA2 0.463 4.405 3.960 -0.031 0.000 0.304 167 G HA3 0.463 4.405 3.960 -0.031 0.000 0.304 167 G C -1.656 173.206 174.900 -0.062 0.000 1.303 167 G CA -0.767 44.186 45.100 -0.244 0.000 0.825 167 G HN 0.489 nan 8.290 nan 0.000 0.484 168 Q N -0.540 119.256 119.800 -0.007 0.000 2.212 168 Q HA 0.687 5.008 4.340 -0.031 0.000 0.238 168 Q C 1.264 177.286 176.000 0.036 0.000 0.955 168 Q CA 0.709 56.544 55.803 0.053 0.000 0.906 168 Q CB 1.128 29.884 28.738 0.029 0.000 1.215 168 Q HN 2.354 nan 8.270 nan 0.000 0.478 169 G N 1.348 110.180 108.800 0.052 0.000 3.434 169 G HA2 -0.440 3.501 3.960 -0.031 0.000 0.343 169 G HA3 -0.440 3.501 3.960 -0.031 0.000 0.343 169 G C 0.841 175.744 174.900 0.006 0.000 1.240 169 G CA 0.773 45.886 45.100 0.022 0.000 0.996 169 G HN 0.994 nan 8.290 nan 0.000 0.650 170 I N 3.040 123.554 120.570 -0.094 0.000 2.876 170 I HA 0.322 4.473 4.170 -0.031 0.000 0.264 170 I C 1.888 177.918 176.117 -0.144 0.000 1.204 170 I CA 1.012 62.167 61.300 -0.241 0.000 1.485 170 I CB -0.585 37.052 38.000 -0.605 0.000 1.103 170 I HN 0.587 nan 8.210 nan 0.000 0.446 171 G N 0.346 109.135 108.800 -0.018 0.000 2.265 171 G HA2 0.286 4.228 3.960 -0.031 0.000 0.240 171 G HA3 0.286 4.228 3.960 -0.031 0.000 0.240 171 G C 1.024 176.067 174.900 0.239 0.000 1.270 171 G CA 0.306 45.452 45.100 0.078 0.000 0.901 171 G HN 0.680 nan 8.290 nan 0.000 0.507 172 G N 2.343 111.325 108.800 0.304 0.000 2.284 172 G HA2 -0.275 3.666 3.960 -0.031 0.000 0.247 172 G HA3 -0.275 3.666 3.960 -0.031 0.000 0.247 172 G C 0.339 175.478 174.900 0.398 0.000 1.012 172 G CA 0.407 45.816 45.100 0.514 0.000 0.618 172 G HN 0.812 nan 8.290 nan 0.000 0.521 173 D N 1.311 121.897 120.400 0.310 0.000 2.423 173 D HA 0.571 5.193 4.640 -0.031 0.000 0.238 173 D C 0.534 176.983 176.300 0.248 0.000 1.142 173 D CA 1.205 55.357 54.000 0.253 0.000 0.884 173 D CB 1.260 42.144 40.800 0.139 0.000 1.199 173 D HN 0.927 nan 8.370 nan 0.000 0.438 174 A N 2.471 125.442 122.820 0.252 0.000 2.343 174 A HA 0.502 4.803 4.320 -0.031 0.000 0.308 174 A C -1.026 176.651 177.584 0.155 0.000 1.092 174 A CA -0.632 51.488 52.037 0.138 0.000 0.751 174 A CB 0.677 19.835 19.000 0.263 0.000 1.203 174 A HN 0.680 nan 8.150 nan 0.000 0.452 175 H N 0.845 119.913 119.070 -0.003 0.000 2.495 175 H HA 0.591 5.128 4.556 -0.032 0.000 0.348 175 H C -1.517 173.570 175.328 -0.401 0.000 1.113 175 H CA -0.509 55.540 56.048 0.002 0.000 1.195 175 H CB 1.839 31.846 29.762 0.408 0.000 1.521 175 H HN 0.575 nan 8.280 nan 0.000 0.509 176 F N 0.792 120.572 119.950 -0.283 0.000 2.495 176 F HA 0.103 4.611 4.527 -0.031 0.000 0.327 176 F C 0.411 175.900 175.800 -0.517 0.000 1.103 176 F CA -1.046 56.664 58.000 -0.483 0.000 0.949 176 F CB 1.263 39.719 39.000 -0.907 0.000 1.142 176 F HN 0.508 nan 8.300 nan 0.000 0.457 177 D N 2.250 122.244 120.400 -0.677 0.000 2.363 177 D HA 0.151 4.772 4.640 -0.031 0.000 0.263 177 D C 0.958 177.351 176.300 0.156 0.000 1.258 177 D CA 0.282 53.836 54.000 -0.743 0.000 0.907 177 D CB 1.435 41.743 40.800 -0.821 0.000 1.107 177 D HN 0.699 nan 8.370 nan 0.000 0.495 178 A N 4.307 127.252 122.820 0.210 0.000 2.125 178 A HA -0.143 4.158 4.320 -0.031 0.000 0.219 178 A C 1.604 179.317 177.584 0.214 0.000 1.156 178 A CA 0.969 53.211 52.037 0.342 0.000 0.671 178 A CB -0.147 19.013 19.000 0.267 0.000 0.794 178 A HN 0.693 nan 8.150 nan 0.000 0.459 179 E N 0.301 120.557 120.200 0.095 0.000 2.476 179 E HA 0.022 4.353 4.350 -0.031 0.000 0.191 179 E C -0.264 176.281 176.600 -0.092 0.000 1.064 179 E CA -0.186 56.224 56.400 0.018 0.000 0.866 179 E CB 0.216 29.928 29.700 0.020 0.000 0.952 179 E HN 0.530 nan 8.360 nan 0.000 0.492 180 E N 0.903 120.972 120.200 -0.218 0.000 2.314 180 E HA 0.054 4.385 4.350 -0.031 0.000 0.262 180 E C 0.284 176.561 176.600 -0.538 0.000 1.093 180 E CA -0.101 55.968 56.400 -0.552 0.000 0.908 180 E CB 0.974 29.911 29.700 -1.271 0.000 1.091 180 E HN -0.012 nan 8.360 nan 0.000 0.425 181 T N -1.185 113.130 114.554 -0.400 0.000 3.945 181 T HA 0.252 4.583 4.350 -0.031 0.000 0.306 181 T C -0.153 174.407 174.700 -0.233 0.000 1.475 181 T CA -0.714 61.242 62.100 -0.239 0.000 1.177 181 T CB -0.889 67.873 68.868 -0.176 0.000 1.272 181 T HN 0.234 nan 8.240 nan 0.000 0.930 182 W N 1.733 123.058 121.300 0.041 0.000 2.181 182 W HA 0.445 5.084 4.660 -0.035 0.000 0.335 182 W C 1.025 177.551 176.519 0.013 0.000 1.310 182 W CA -0.173 57.198 57.345 0.043 0.000 1.226 182 W CB 0.777 30.243 29.460 0.010 0.000 1.155 182 W HN 0.473 nan 8.180 nan 0.000 0.565 183 T N 0.781 115.535 114.554 0.333 0.000 2.853 183 T HA 0.165 4.496 4.350 -0.031 0.000 0.311 183 T C 0.240 175.060 174.700 0.201 0.000 1.307 183 T CA -0.821 61.388 62.100 0.182 0.000 1.019 183 T CB 0.782 69.701 68.868 0.084 0.000 1.264 183 T HN 0.586 nan 8.240 nan 0.000 0.497 184 N N 0.505 119.284 118.700 0.132 0.000 2.280 184 N HA 0.151 4.872 4.740 -0.031 0.000 0.192 184 N C 0.641 176.225 175.510 0.123 0.000 1.109 184 N CA -0.358 52.770 53.050 0.130 0.000 0.855 184 N CB 0.301 38.834 38.487 0.075 0.000 0.974 184 N HN 0.584 nan 8.380 nan 0.000 0.482 185 T N -2.890 111.724 114.554 0.100 0.000 2.855 185 T HA 0.211 4.542 4.350 -0.031 0.000 0.275 185 T C 1.047 175.755 174.700 0.014 0.000 1.022 185 T CA -0.615 61.514 62.100 0.050 0.000 0.977 185 T CB 1.035 69.891 68.868 -0.020 0.000 1.559 185 T HN -0.072 nan 8.240 nan 0.000 0.600 186 S N -0.547 114.982 115.700 -0.285 0.000 2.461 186 S HA 0.304 4.756 4.470 -0.031 0.000 0.228 186 S C 1.115 175.261 174.600 -0.757 0.000 1.005 186 S CA 0.246 57.793 58.200 -1.088 0.000 0.942 186 S CB -1.184 61.202 63.200 -1.357 0.000 0.776 186 S HN 0.936 nan 8.310 nan 0.000 0.514 187 A N 1.926 124.536 122.820 -0.349 0.000 2.366 187 A HA 0.369 4.670 4.320 -0.031 0.000 0.250 187 A C 0.101 177.568 177.584 -0.194 0.000 1.099 187 A CA -0.460 51.429 52.037 -0.248 0.000 0.794 187 A CB -0.080 18.803 19.000 -0.195 0.000 1.056 187 A HN 0.548 nan 8.150 nan 0.000 0.499 188 N N 0.283 118.778 118.700 -0.343 0.000 2.452 188 N HA 0.255 4.976 4.740 -0.031 0.000 0.266 188 N C -1.472 173.692 175.510 -0.576 0.000 1.209 188 N CA 0.991 53.570 53.050 -0.785 0.000 0.929 188 N CB -0.074 37.610 38.487 -1.339 0.000 1.063 188 N HN 0.497 nan 8.380 nan 0.000 0.472 189 Y N 0.257 120.409 120.300 -0.246 0.000 2.391 189 Y HA 0.207 4.743 4.550 -0.023 0.000 0.341 189 Y C 0.674 176.666 175.900 0.153 0.000 0.965 189 Y CA -0.990 56.954 58.100 -0.260 0.000 1.067 189 Y CB 1.322 39.344 38.460 -0.730 0.000 1.199 189 Y HN 0.412 nan 8.280 nan 0.000 0.450 190 N N 3.801 122.816 118.700 0.526 0.000 2.427 190 N HA -0.057 4.664 4.740 -0.031 0.000 0.269 190 N C 0.779 176.637 175.510 0.579 0.000 1.235 190 N CA 0.092 53.475 53.050 0.554 0.000 0.934 190 N CB 0.864 39.759 38.487 0.680 0.000 1.121 190 N HN 0.835 nan 8.380 nan 0.000 0.480 191 L N 6.700 128.225 121.223 0.503 0.000 2.083 191 L HA -0.101 4.220 4.340 -0.031 0.000 0.209 191 L C 1.822 178.754 176.870 0.102 0.000 1.083 191 L CA 1.644 56.617 54.840 0.222 0.000 0.752 191 L CB -1.075 40.984 42.059 0.000 0.000 0.899 191 L HN 0.647 nan 8.230 nan 0.000 0.433 192 F N -0.215 119.762 119.950 0.045 0.000 2.069 192 F HA -0.259 4.249 4.527 -0.032 0.000 0.298 192 F C 2.095 177.878 175.800 -0.029 0.000 1.113 192 F CA 2.018 60.008 58.000 -0.017 0.000 1.214 192 F CB -0.587 38.421 39.000 0.012 0.000 0.978 192 F HN 0.064 nan 8.300 nan 0.000 0.474 193 L N -0.484 120.631 121.223 -0.179 0.000 2.017 193 L HA -0.231 4.090 4.340 -0.031 0.000 0.208 193 L C 2.420 179.237 176.870 -0.088 0.000 1.073 193 L CA 1.327 55.972 54.840 -0.325 0.000 0.745 193 L CB -0.890 41.071 42.059 -0.164 0.000 0.894 193 L HN 0.081 nan 8.230 nan 0.000 0.432 194 V N -0.054 119.958 119.914 0.163 0.000 2.307 194 V HA -0.260 3.841 4.120 -0.031 0.000 0.245 194 V C 2.741 178.885 176.094 0.084 0.000 1.045 194 V CA 1.734 64.177 62.300 0.238 0.000 1.024 194 V CB -0.867 31.233 31.823 0.462 0.000 0.651 194 V HN 0.473 nan 8.190 nan 0.000 0.449 195 A N 0.126 122.915 122.820 -0.052 0.000 1.908 195 A HA -0.151 4.150 4.320 -0.031 0.000 0.218 195 A C 2.453 179.523 177.584 -0.858 0.000 1.181 195 A CA 2.200 53.950 52.037 -0.479 0.000 0.627 195 A CB -0.867 17.706 19.000 -0.711 0.000 0.818 195 A HN 0.574 nan 8.150 nan 0.000 0.445 196 A N -0.736 121.779 122.820 -0.509 0.000 1.883 196 A HA -0.247 4.055 4.320 -0.031 0.000 0.217 196 A C 2.034 179.703 177.584 0.141 0.000 1.186 196 A CA 2.313 54.222 52.037 -0.212 0.000 0.624 196 A CB -1.036 17.694 19.000 -0.450 0.000 0.822 196 A HN 0.814 nan 8.150 nan 0.000 0.444 197 H N -0.310 118.737 119.070 -0.038 0.000 2.290 197 H HA -0.124 4.414 4.556 -0.031 0.000 0.298 197 H C 2.013 177.312 175.328 -0.048 0.000 1.087 197 H CA 2.041 58.113 56.048 0.041 0.000 1.291 197 H CB 0.026 29.817 29.762 0.049 0.000 1.369 197 H HN 0.394 nan 8.280 nan 0.000 0.492 198 E N 0.089 120.277 120.200 -0.020 0.000 2.085 198 E HA -0.151 4.180 4.350 -0.031 0.000 0.194 198 E C 2.119 178.708 176.600 -0.018 0.000 0.994 198 E CA 0.757 57.126 56.400 -0.051 0.000 0.801 198 E CB -0.446 29.102 29.700 -0.253 0.000 0.743 198 E HN 0.513 nan 8.360 nan 0.000 0.453 199 F N 0.747 120.613 119.950 -0.140 0.000 2.269 199 F HA 0.001 4.510 4.527 -0.030 0.000 0.301 199 F C 2.419 177.895 175.800 -0.541 0.000 1.082 199 F CA 0.806 58.637 58.000 -0.282 0.000 1.360 199 F CB -1.425 37.331 39.000 -0.407 0.000 1.041 199 F HN 0.058 nan 8.300 nan 0.000 0.512 200 G N -0.574 107.940 108.800 -0.476 0.000 2.440 200 G HA2 -0.243 3.698 3.960 -0.031 0.000 0.218 200 G HA3 -0.243 3.698 3.960 -0.031 0.000 0.218 200 G C 1.631 176.225 174.900 -0.511 0.000 1.154 200 G CA 0.902 45.459 45.100 -0.905 0.000 0.767 200 G HN 0.332 nan 8.290 nan 0.000 0.552 201 H N 0.814 119.726 119.070 -0.263 0.000 2.357 201 H HA 0.011 4.548 4.556 -0.031 0.000 0.301 201 H C 3.014 178.295 175.328 -0.078 0.000 1.082 201 H CA 1.347 57.279 56.048 -0.193 0.000 1.342 201 H CB -0.470 29.169 29.762 -0.205 0.000 1.389 201 H HN 0.277 nan 8.280 nan 0.000 0.511 202 S N 0.560 116.346 115.700 0.144 0.000 2.419 202 S HA -0.069 4.383 4.470 -0.031 0.000 0.235 202 S C 2.135 176.957 174.600 0.370 0.000 1.019 202 S CA 0.705 59.068 58.200 0.272 0.000 0.982 202 S CB -0.117 63.284 63.200 0.335 0.000 0.789 202 S HN 0.303 nan 8.310 nan 0.000 0.490 203 L N -0.152 121.186 121.223 0.190 0.000 2.607 203 L HA 0.301 4.622 4.340 -0.031 0.000 0.228 203 L C 1.643 178.639 176.870 0.211 0.000 1.123 203 L CA 0.426 55.455 54.840 0.314 0.000 0.890 203 L CB -0.088 42.031 42.059 0.100 0.000 1.103 203 L HN 0.485 nan 8.230 nan 0.000 0.468 204 G N 0.163 108.980 108.800 0.029 0.000 2.192 204 G HA2 -0.188 3.754 3.960 -0.031 0.000 0.193 204 G HA3 -0.188 3.754 3.960 -0.031 0.000 0.193 204 G C 0.063 174.932 174.900 -0.051 0.000 0.999 204 G CA -0.596 44.480 45.100 -0.040 0.000 0.659 204 G HN 0.111 nan 8.290 nan 0.000 0.503 205 L N 1.163 122.337 121.223 -0.082 0.000 2.371 205 L HA 0.698 5.019 4.340 -0.031 0.000 0.272 205 L C 1.059 177.901 176.870 -0.048 0.000 1.124 205 L CA -0.056 54.729 54.840 -0.093 0.000 0.816 205 L CB 1.399 43.352 42.059 -0.176 0.000 1.129 205 L HN 0.348 nan 8.230 nan 0.000 0.448 206 A N 2.423 125.235 122.820 -0.014 0.000 2.298 206 A HA 0.446 4.748 4.320 -0.031 0.000 0.302 206 A C -0.422 177.198 177.584 0.060 0.000 1.177 206 A CA -0.460 51.588 52.037 0.017 0.000 0.912 206 A CB 0.246 19.247 19.000 0.002 0.000 1.331 206 A HN 0.775 nan 8.150 nan 0.000 0.504 207 H N -0.546 118.611 119.070 0.145 0.000 2.690 207 H HA 0.387 4.924 4.556 -0.031 0.000 0.365 207 H C 0.326 175.715 175.328 0.101 0.000 1.142 207 H CA 0.641 56.767 56.048 0.130 0.000 1.417 207 H CB 0.896 30.731 29.762 0.122 0.000 1.446 207 H HN 0.576 nan 8.280 nan 0.000 0.599 208 S N 0.141 116.009 115.700 0.281 0.000 2.578 208 S HA 0.141 4.592 4.470 -0.031 0.000 0.301 208 S C 0.880 175.636 174.600 0.259 0.000 1.091 208 S CA -0.421 57.911 58.200 0.221 0.000 1.032 208 S CB 1.071 64.395 63.200 0.208 0.000 1.064 208 S HN 0.725 nan 8.310 nan 0.000 0.508 209 S N 1.474 117.303 115.700 0.215 0.000 2.575 209 S HA 0.133 4.584 4.470 -0.031 0.000 0.215 209 S C 0.210 174.957 174.600 0.245 0.000 0.966 209 S CA -0.241 58.107 58.200 0.245 0.000 0.911 209 S CB -0.220 63.068 63.200 0.147 0.000 0.780 209 S HN 0.729 nan 8.310 nan 0.000 0.514 210 D N 3.726 124.233 120.400 0.177 0.000 2.339 210 D HA 0.183 4.805 4.640 -0.031 0.000 0.256 210 D C -1.324 174.890 176.300 -0.144 0.000 1.214 210 D CA -1.954 52.067 54.000 0.034 0.000 0.877 210 D CB 1.660 42.483 40.800 0.040 0.000 1.111 210 D HN 0.092 nan 8.370 nan 0.000 0.478 211 P HA -0.075 nan 4.420 nan 0.000 0.222 211 P C 1.083 178.073 177.300 -0.517 0.000 1.147 211 P CA 0.641 63.129 63.100 -1.020 0.000 0.790 211 P CB 0.311 31.605 31.700 -0.676 0.000 0.780 212 G N -0.516 108.140 108.800 -0.239 0.000 2.880 212 G HA2 0.260 4.201 3.960 -0.031 0.000 0.209 212 G HA3 0.260 4.201 3.960 -0.031 0.000 0.209 212 G C 0.701 175.577 174.900 -0.040 0.000 1.157 212 G CA 0.276 45.305 45.100 -0.119 0.000 0.779 212 G HN 0.466 nan 8.290 nan 0.000 0.539 213 A N 0.111 122.931 122.820 -0.001 0.000 2.371 213 A HA 0.526 4.828 4.320 -0.031 0.000 0.257 213 A C 1.312 178.990 177.584 0.158 0.000 1.089 213 A CA -0.524 51.564 52.037 0.085 0.000 0.794 213 A CB 0.778 19.855 19.000 0.128 0.000 1.029 213 A HN 0.343 nan 8.150 nan 0.000 0.488 214 L N 2.056 123.379 121.223 0.167 0.000 2.131 214 L HA -0.081 4.240 4.340 -0.031 0.000 0.210 214 L C 1.620 178.725 176.870 0.392 0.000 1.092 214 L CA 1.882 56.860 54.840 0.230 0.000 0.759 214 L CB -0.364 41.803 42.059 0.181 0.000 0.903 214 L HN 0.651 nan 8.230 nan 0.000 0.435 215 M N -0.866 118.930 119.600 0.326 0.000 2.633 215 M HA 0.037 4.499 4.480 -0.031 0.000 0.226 215 M C -0.019 176.555 176.300 0.456 0.000 1.137 215 M CA -0.308 55.180 55.300 0.314 0.000 1.020 215 M CB -1.659 31.026 32.600 0.142 0.000 1.675 215 M HN 0.179 nan 8.290 nan 0.000 0.500 216 Y N 2.406 122.839 120.300 0.222 0.000 2.683 216 Y HA 0.038 4.569 4.550 -0.032 0.000 0.340 216 Y C -1.418 174.466 175.900 -0.027 0.000 1.245 216 Y CA -1.214 56.934 58.100 0.080 0.000 1.485 216 Y CB 0.297 38.770 38.460 0.023 0.000 1.328 216 Y HN 0.062 nan 8.280 nan 0.000 0.603 217 P HA -0.127 nan 4.420 nan 0.000 0.218 217 P C -0.636 176.323 177.300 -0.569 0.000 1.148 217 P CA 1.594 64.103 63.100 -0.986 0.000 0.822 217 P CB 0.264 31.431 31.700 -0.888 0.000 0.784 218 N N -0.970 117.429 118.700 -0.502 0.000 2.430 218 N HA 0.107 4.828 4.740 -0.031 0.000 0.292 218 N C -0.689 174.854 175.510 0.055 0.000 1.051 218 N CA -0.728 52.245 53.050 -0.128 0.000 0.917 218 N CB 0.362 38.837 38.487 -0.020 0.000 1.164 218 N HN -0.006 nan 8.380 nan 0.000 0.484 219 Y N 1.629 121.900 120.300 -0.048 0.000 2.632 219 Y HA 0.240 4.768 4.550 -0.037 0.000 0.329 219 Y C -0.408 175.552 175.900 0.100 0.000 1.174 219 Y CA -0.231 57.877 58.100 0.012 0.000 1.469 219 Y CB 0.264 38.753 38.460 0.049 0.000 1.242 219 Y HN 0.553 nan 8.280 nan 0.000 0.540 220 A N 7.952 130.455 122.820 -0.529 0.000 2.530 220 A HA 0.338 4.639 4.320 -0.031 0.000 0.279 220 A C -1.413 175.860 177.584 -0.518 0.000 1.109 220 A CA -0.684 51.143 52.037 -0.349 0.000 0.763 220 A CB -0.150 18.786 19.000 -0.107 0.000 1.257 220 A HN 0.778 nan 8.150 nan 0.000 0.424 221 F N 3.398 123.004 119.950 -0.575 0.000 2.602 221 F HA 0.463 4.986 4.527 -0.008 0.000 0.367 221 F C 0.600 176.276 175.800 -0.207 0.000 1.126 221 F CA 1.016 58.791 58.000 -0.375 0.000 1.321 221 F CB 0.555 39.466 39.000 -0.148 0.000 1.094 221 F HN 0.545 nan 8.300 nan 0.000 0.594 222 R N 3.558 123.275 120.500 -1.306 0.000 2.725 222 R HA 0.140 4.461 4.340 -0.031 0.000 0.277 222 R C -0.910 174.819 176.300 -0.951 0.000 0.987 222 R CA -1.071 54.603 56.100 -0.711 0.000 0.901 222 R CB 1.583 31.688 30.300 -0.325 0.000 1.207 222 R HN 0.587 nan 8.270 nan 0.000 0.463 223 E N 2.504 122.608 120.200 -0.160 0.000 2.786 223 E HA -0.091 4.240 4.350 -0.031 0.000 0.229 223 E C 0.811 177.445 176.600 0.057 0.000 1.181 223 E CA 0.536 56.990 56.400 0.090 0.000 0.945 223 E CB 0.213 30.003 29.700 0.149 0.000 1.004 223 E HN 0.617 nan 8.360 nan 0.000 0.515 224 T N -0.736 113.818 114.554 -0.000 0.000 2.881 224 T HA -0.220 4.111 4.350 -0.031 0.000 0.270 224 T C 1.887 176.627 174.700 0.067 0.000 1.068 224 T CA 1.213 63.350 62.100 0.062 0.000 1.131 224 T CB -0.062 68.901 68.868 0.159 0.000 0.871 224 T HN 0.347 nan 8.240 nan 0.000 0.479 225 S N 4.002 119.752 115.700 0.084 0.000 2.462 225 S HA -0.221 4.230 4.470 -0.031 0.000 0.219 225 S C 1.735 176.355 174.600 0.033 0.000 1.048 225 S CA 1.320 59.537 58.200 0.029 0.000 1.119 225 S CB -1.030 62.200 63.200 0.050 0.000 1.100 225 S HN 0.647 nan 8.310 nan 0.000 0.411 226 N N 0.647 119.385 118.700 0.063 0.000 2.421 226 N HA 0.037 4.758 4.740 -0.031 0.000 0.201 226 N C -0.416 175.137 175.510 0.072 0.000 1.198 226 N CA 0.013 53.091 53.050 0.046 0.000 0.838 226 N CB -0.406 38.099 38.487 0.030 0.000 1.011 226 N HN 0.535 nan 8.380 nan 0.000 0.463 227 Y N 3.530 123.829 120.300 -0.003 0.000 2.834 227 Y HA -0.119 4.413 4.550 -0.030 0.000 0.355 227 Y C 0.483 176.399 175.900 0.027 0.000 1.287 227 Y CA -0.600 57.514 58.100 0.024 0.000 1.647 227 Y CB -0.147 38.393 38.460 0.133 0.000 1.221 227 Y HN -0.012 nan 8.280 nan 0.000 0.519 228 S N 6.882 122.297 115.700 -0.475 0.000 2.449 228 S HA 0.367 4.818 4.470 -0.031 0.000 0.310 228 S C -0.697 173.493 174.600 -0.683 0.000 1.096 228 S CA -1.177 56.773 58.200 -0.416 0.000 1.095 228 S CB 1.327 64.392 63.200 -0.226 0.000 1.007 228 S HN 0.722 nan 8.310 nan 0.000 0.474 229 L N 3.972 124.841 121.223 -0.590 0.000 2.769 229 L HA 0.132 4.453 4.340 -0.031 0.000 0.293 229 L C -2.317 174.311 176.870 -0.404 0.000 1.224 229 L CA -0.337 54.163 54.840 -0.566 0.000 0.906 229 L CB -0.597 41.164 42.059 -0.497 0.000 1.193 229 L HN 0.518 nan 8.230 nan 0.000 0.488 230 P HA -0.006 nan 4.420 nan 0.000 0.268 230 P C 0.002 177.237 177.300 -0.108 0.000 1.208 230 P CA -0.108 62.886 63.100 -0.177 0.000 0.777 230 P CB 0.517 32.165 31.700 -0.086 0.000 0.875 231 Q N 1.749 121.507 119.800 -0.070 0.000 2.135 231 Q HA -0.228 4.093 4.340 -0.031 0.000 0.204 231 Q C 1.544 177.546 176.000 0.003 0.000 0.981 231 Q CA 2.037 57.821 55.803 -0.033 0.000 0.856 231 Q CB -0.934 27.790 28.738 -0.024 0.000 0.902 231 Q HN 0.489 nan 8.270 nan 0.000 0.425 232 D N -0.511 119.897 120.400 0.014 0.000 2.144 232 D HA -0.168 4.453 4.640 -0.031 0.000 0.199 232 D C 1.019 177.371 176.300 0.085 0.000 0.984 232 D CA 1.519 55.548 54.000 0.049 0.000 0.834 232 D CB -0.029 40.804 40.800 0.056 0.000 0.955 232 D HN 0.319 nan 8.370 nan 0.000 0.465 233 D N -0.246 120.205 120.400 0.085 0.000 2.183 233 D HA -0.089 4.532 4.640 -0.031 0.000 0.203 233 D C 2.270 178.693 176.300 0.204 0.000 0.969 233 D CA 0.505 54.608 54.000 0.173 0.000 0.842 233 D CB 0.006 40.868 40.800 0.102 0.000 0.957 233 D HN 0.396 nan 8.370 nan 0.000 0.484 234 I N 1.606 122.229 120.570 0.088 0.000 2.252 234 I HA -0.234 3.917 4.170 -0.031 0.000 0.245 234 I C 1.894 178.089 176.117 0.131 0.000 1.102 234 I CA 1.015 62.377 61.300 0.103 0.000 1.385 234 I CB -0.114 37.904 38.000 0.030 0.000 1.064 234 I HN -0.166 nan 8.210 nan 0.000 0.414 235 D N 0.982 121.440 120.400 0.097 0.000 2.123 235 D HA -0.147 4.474 4.640 -0.031 0.000 0.196 235 D C 2.178 178.544 176.300 0.110 0.000 0.992 235 D CA 1.604 55.657 54.000 0.088 0.000 0.833 235 D CB -0.666 40.172 40.800 0.064 0.000 0.954 235 D HN 0.410 nan 8.370 nan 0.000 0.455 236 G N 1.251 110.133 108.800 0.137 0.000 2.433 236 G HA2 -0.223 3.718 3.960 -0.031 0.000 0.216 236 G HA3 -0.223 3.718 3.960 -0.031 0.000 0.216 236 G C 1.557 176.554 174.900 0.163 0.000 1.186 236 G CA 0.160 45.342 45.100 0.137 0.000 0.779 236 G HN 0.204 nan 8.290 nan 0.000 0.543 237 I N 0.432 121.160 120.570 0.263 0.000 2.394 237 I HA -0.052 4.099 4.170 -0.031 0.000 0.251 237 I C 2.541 178.835 176.117 0.296 0.000 1.136 237 I CA 1.100 62.597 61.300 0.329 0.000 1.425 237 I CB -0.429 37.872 38.000 0.500 0.000 1.079 237 I HN 0.193 nan 8.210 nan 0.000 0.425 238 Q N 0.419 120.348 119.800 0.215 0.000 2.119 238 Q HA -0.081 4.240 4.340 -0.031 0.000 0.201 238 Q C 2.241 178.309 176.000 0.113 0.000 0.972 238 Q CA 1.551 57.452 55.803 0.163 0.000 0.847 238 Q CB -0.166 28.644 28.738 0.120 0.000 0.903 238 Q HN 0.572 nan 8.270 nan 0.000 0.433 239 A N 0.613 123.485 122.820 0.086 0.000 1.972 239 A HA -0.132 4.169 4.320 -0.031 0.000 0.219 239 A C 2.051 179.628 177.584 -0.013 0.000 1.169 239 A CA 0.999 53.058 52.037 0.036 0.000 0.635 239 A CB -0.432 18.587 19.000 0.031 0.000 0.810 239 A HN 0.291 nan 8.150 nan 0.000 0.446 240 I N -2.874 117.676 120.570 -0.035 0.000 2.296 240 I HA -0.132 4.019 4.170 -0.031 0.000 0.242 240 I C 1.947 177.841 176.117 -0.373 0.000 1.087 240 I CA 1.179 62.335 61.300 -0.240 0.000 1.393 240 I CB -0.191 37.599 38.000 -0.349 0.000 1.093 240 I HN 0.362 nan 8.210 nan 0.000 0.421 241 Y N 0.731 121.066 120.300 0.059 0.000 2.458 241 Y HA 0.410 4.941 4.550 -0.031 0.000 0.254 241 Y C 1.254 177.185 175.900 0.052 0.000 1.120 241 Y CA 0.335 58.472 58.100 0.061 0.000 1.282 241 Y CB 0.179 38.688 38.460 0.081 0.000 1.109 241 Y HN 0.226 nan 8.280 nan 0.000 0.526 242 G N 0.000 108.899 108.800 0.164 0.000 5.446 242 G HA2 0.000 3.941 3.960 -0.031 0.000 0.244 242 G HA3 0.000 3.941 3.960 -0.031 0.000 0.244 242 G CA 0.000 45.169 45.100 0.115 0.000 0.502 242 G HN 0.000 nan 8.290 nan 0.000 0.925