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 2d39_1_C DATA FIRST_RESID 115 DATA SEQUENCE PRNcKDLLDR GYFLSGWHTI YLPDCRPLTV LcDMDTDGGG WTVFQRRMDG DATA SEQUENCE SVDFYRDWAA YKQGFGSQLG EFWLGNDNIH ALTAQGSSEL RVDLVDFEGN DATA SEQUENCE HQFAKYKSFK VADEAEKYKL VLGAFVGGSA GNSLTGHNNN FFSTKDQDND DATA SEQUENCE VSSSNcAEKF QGAWWYADcH ASNLNGLYLM GPHESYANGI NWSAAKGYKY DATA SEQUENCE SYKVSEMKVR PA 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 115 P HA 0.000 nan 4.420 nan 0.000 0.216 115 P C 0.000 177.391 177.300 0.152 0.000 1.155 115 P CA 0.000 63.172 63.100 0.121 0.000 0.800 115 P CB 0.000 31.769 31.700 0.114 0.000 0.726 116 R N 1.377 121.928 120.500 0.085 0.000 2.334 116 R HA 0.281 4.622 4.340 0.001 0.000 0.212 116 R C 0.290 176.613 176.300 0.038 0.000 0.897 116 R CA 0.480 56.626 56.100 0.076 0.000 1.056 116 R CB -0.004 30.323 30.300 0.046 0.000 1.046 116 R HN 0.765 nan 8.270 nan 0.000 0.513 117 N N -4.136 114.578 118.700 0.024 0.000 3.261 117 N HA 0.029 4.769 4.740 0.001 0.000 0.248 117 N C -0.237 175.268 175.510 -0.009 0.000 1.498 117 N CA -0.647 52.404 53.050 0.001 0.000 0.884 117 N CB 0.005 38.486 38.487 -0.010 0.000 1.428 117 N HN -0.228 nan 8.380 nan 0.000 0.517 118 c N -0.950 117.638 118.600 -0.020 0.000 2.448 118 c HA 0.079 4.649 4.570 0.001 0.000 0.280 118 c C 2.267 176.332 174.090 -0.041 0.000 1.398 118 c CA 0.981 57.294 56.329 -0.027 0.000 1.774 118 c CB -1.216 41.285 42.510 -0.014 0.000 1.888 118 c HN 0.830 nan 8.230 nan 0.000 0.519 119 K N 1.874 122.234 120.400 -0.067 0.000 2.057 119 K HA -0.100 4.220 4.320 0.001 0.000 0.206 119 K C 1.430 178.005 176.600 -0.042 0.000 1.050 119 K CA 1.771 58.004 56.287 -0.090 0.000 0.935 119 K CB -0.564 31.861 32.500 -0.124 0.000 0.715 119 K HN 0.367 nan 8.250 nan 0.000 0.439 120 D N 0.383 120.771 120.400 -0.020 0.000 2.144 120 D HA -0.132 4.508 4.640 0.001 0.000 0.199 120 D C 1.947 178.271 176.300 0.039 0.000 0.984 120 D CA 1.076 55.079 54.000 0.006 0.000 0.834 120 D CB -0.071 40.741 40.800 0.020 0.000 0.955 120 D HN 0.222 nan 8.370 nan 0.000 0.465 121 L N 0.191 121.443 121.223 0.050 0.000 2.027 121 L HA -0.151 4.189 4.340 0.001 0.000 0.206 121 L C 2.476 179.447 176.870 0.168 0.000 1.074 121 L CA 0.463 55.390 54.840 0.146 0.000 0.745 121 L CB -0.434 41.593 42.059 -0.052 0.000 0.898 121 L HN 0.066 nan 8.230 nan 0.000 0.433 122 L N 0.261 121.525 121.223 0.068 0.000 1.990 122 L HA -0.273 4.068 4.340 0.001 0.000 0.213 122 L C 2.019 178.906 176.870 0.028 0.000 1.072 122 L CA 2.011 56.885 54.840 0.056 0.000 0.755 122 L CB -0.735 41.328 42.059 0.007 0.000 0.889 122 L HN 0.225 nan 8.230 nan 0.000 0.432 123 D N -0.734 119.668 120.400 0.003 0.000 2.263 123 D HA -0.189 4.452 4.640 0.001 0.000 0.208 123 D C 2.204 178.486 176.300 -0.030 0.000 0.971 123 D CA 0.931 54.920 54.000 -0.017 0.000 0.867 123 D CB -0.165 40.621 40.800 -0.023 0.000 0.929 123 D HN 0.345 nan 8.370 nan 0.000 0.492 124 R N -0.585 119.901 120.500 -0.023 0.000 2.313 124 R HA 0.112 4.452 4.340 0.001 0.000 0.199 124 R C 1.075 177.236 176.300 -0.232 0.000 0.958 124 R CA 0.788 56.834 56.100 -0.090 0.000 1.047 124 R CB 0.223 30.512 30.300 -0.018 0.000 0.955 124 R HN 0.213 nan 8.270 nan 0.000 0.481 125 G N -1.210 107.496 108.800 -0.156 0.000 2.184 125 G HA2 -0.252 3.709 3.960 0.001 0.000 0.206 125 G HA3 -0.252 3.709 3.960 0.001 0.000 0.206 125 G C -0.596 174.273 174.900 -0.052 0.000 0.995 125 G CA -0.306 44.709 45.100 -0.142 0.000 0.651 125 G HN 0.245 nan 8.290 nan 0.000 0.511 126 Y N 1.992 122.327 120.300 0.058 0.000 2.620 126 Y HA 0.429 4.980 4.550 0.001 0.000 0.352 126 Y C 1.619 177.557 175.900 0.062 0.000 1.140 126 Y CA -0.494 57.606 58.100 0.001 0.000 1.529 126 Y CB -0.461 37.843 38.460 -0.260 0.000 1.321 126 Y HN 0.307 nan 8.280 nan 0.000 0.501 127 F N -0.540 119.467 119.950 0.096 0.000 2.664 127 F HA 0.261 4.788 4.527 0.001 0.000 0.296 127 F C -0.179 175.672 175.800 0.085 0.000 1.125 127 F CA -0.295 57.743 58.000 0.065 0.000 1.444 127 F CB -0.426 38.591 39.000 0.027 0.000 1.114 127 F HN 0.040 nan 8.300 nan 0.000 0.576 128 L N 1.063 121.970 121.223 -0.526 0.000 2.307 128 L HA 0.382 4.723 4.340 0.001 0.000 0.282 128 L C 0.523 177.340 176.870 -0.088 0.000 1.051 128 L CA -0.877 53.766 54.840 -0.328 0.000 0.804 128 L CB 1.453 43.233 42.059 -0.465 0.000 1.197 128 L HN -0.059 nan 8.230 nan 0.000 0.431 129 S N 1.036 116.705 115.700 -0.051 0.000 2.573 129 S HA 0.609 5.079 4.470 0.001 0.000 0.277 129 S C 0.387 174.936 174.600 -0.085 0.000 1.346 129 S CA 0.195 58.370 58.200 -0.041 0.000 1.034 129 S CB 1.211 64.385 63.200 -0.044 0.000 0.879 129 S HN 0.931 nan 8.310 nan 0.000 0.528 130 G N 0.571 109.264 108.800 -0.180 0.000 2.337 130 G HA2 0.271 4.232 3.960 0.001 0.000 0.298 130 G HA3 0.271 4.232 3.960 0.001 0.000 0.298 130 G C -2.174 172.377 174.900 -0.581 0.000 1.335 130 G CA -1.160 43.760 45.100 -0.301 0.000 0.875 130 G HN 0.557 nan 8.290 nan 0.000 0.579 131 W N 1.122 122.124 121.300 -0.496 0.000 2.287 131 W HA 0.728 5.389 4.660 0.001 0.000 0.313 131 W C 0.463 176.518 176.519 -0.773 0.000 1.267 131 W CA 0.223 57.277 57.345 -0.485 0.000 1.201 131 W CB 0.857 30.118 29.460 -0.332 0.000 1.196 131 W HN 0.455 nan 8.180 nan 0.000 0.536 132 H N 0.636 119.686 119.070 -0.033 0.000 2.980 132 H HA 0.336 4.893 4.556 0.001 0.000 0.367 132 H C -0.666 174.600 175.328 -0.105 0.000 1.206 132 H CA -0.898 55.067 56.048 -0.138 0.000 1.126 132 H CB 1.656 31.237 29.762 -0.302 0.000 1.838 132 H HN 0.064 nan 8.280 nan 0.000 0.552 133 T N 3.262 117.816 114.554 0.000 0.000 2.856 133 T HA 0.498 4.849 4.350 0.001 0.000 0.292 133 T C 0.838 175.439 174.700 -0.164 0.000 0.980 133 T CA -0.515 61.510 62.100 -0.124 0.000 1.091 133 T CB 0.184 68.944 68.868 -0.181 0.000 0.936 133 T HN 0.439 nan 8.240 nan 0.000 0.503 134 I N -0.764 119.653 120.570 -0.255 0.000 3.145 134 I HA 0.719 4.889 4.170 0.001 0.000 0.313 134 I C -1.750 174.146 176.117 -0.369 0.000 1.122 134 I CA -1.598 59.611 61.300 -0.153 0.000 0.987 134 I CB 2.060 40.036 38.000 -0.040 0.000 1.236 134 I HN 0.404 nan 8.210 nan 0.000 0.453 135 Y N 2.796 123.098 120.300 0.003 0.000 2.331 135 Y HA 0.587 5.137 4.550 0.001 0.000 0.334 135 Y C 0.099 175.998 175.900 -0.002 0.000 0.960 135 Y CA -0.729 57.373 58.100 0.003 0.000 1.130 135 Y CB 1.477 39.939 38.460 0.005 0.000 1.164 135 Y HN 0.382 nan 8.280 nan 0.000 0.458 136 L N 5.202 126.480 121.223 0.092 0.000 2.461 136 L HA 0.072 4.412 4.340 0.001 0.000 0.259 136 L C -0.914 175.998 176.870 0.070 0.000 1.248 136 L CA -1.378 53.494 54.840 0.053 0.000 0.823 136 L CB 0.296 42.372 42.059 0.028 0.000 1.111 136 L HN 0.401 nan 8.230 nan 0.000 0.516 137 P HA -0.215 nan 4.420 nan 0.000 0.216 137 P C 0.535 177.861 177.300 0.044 0.000 1.153 137 P CA 1.698 64.817 63.100 0.032 0.000 0.858 137 P CB -0.224 31.483 31.700 0.011 0.000 0.789 138 D N -1.524 118.906 120.400 0.050 0.000 2.358 138 D HA -0.058 4.582 4.640 0.001 0.000 0.241 138 D C 0.578 176.921 176.300 0.072 0.000 1.094 138 D CA -0.350 53.682 54.000 0.053 0.000 0.907 138 D CB -1.553 39.279 40.800 0.053 0.000 0.893 138 D HN 0.151 nan 8.370 nan 0.000 0.528 139 C N -0.216 119.144 119.300 0.099 0.000 4.378 139 C HA -0.239 4.221 4.460 0.001 0.000 0.279 139 C C 0.591 175.730 174.990 0.248 0.000 1.481 139 C CA 0.492 59.608 59.018 0.163 0.000 1.849 139 C CB -2.732 25.053 27.740 0.075 0.000 1.542 139 C HN 0.722 nan 8.230 nan 0.000 0.743 140 R N 2.177 122.765 120.500 0.147 0.000 2.401 140 R HA 0.493 4.833 4.340 0.001 0.000 0.299 140 R C -2.022 174.302 176.300 0.040 0.000 1.064 140 R CA -0.916 55.245 56.100 0.101 0.000 1.000 140 R CB -0.061 30.271 30.300 0.053 0.000 0.973 140 R HN 0.372 nan 8.270 nan 0.000 0.438 141 P HA 0.091 nan 4.420 nan 0.000 0.272 141 P C -1.182 175.984 177.300 -0.223 0.000 1.223 141 P CA -0.392 62.487 63.100 -0.367 0.000 0.784 141 P CB 0.976 32.467 31.700 -0.348 0.000 0.923 142 L N 1.788 122.854 121.223 -0.262 0.000 2.505 142 L HA 0.373 4.713 4.340 0.001 0.000 0.266 142 L C -0.772 176.030 176.870 -0.114 0.000 0.954 142 L CA -0.079 54.678 54.840 -0.137 0.000 0.852 142 L CB 1.938 43.944 42.059 -0.088 0.000 1.282 142 L HN 0.215 nan 8.230 nan 0.000 0.403 143 T N 4.719 119.239 114.554 -0.056 0.000 2.749 143 T HA 0.611 4.962 4.350 0.001 0.000 0.295 143 T C -0.194 174.621 174.700 0.191 0.000 0.936 143 T CA -0.067 62.054 62.100 0.035 0.000 1.060 143 T CB 0.579 69.448 68.868 0.002 0.000 0.904 143 T HN 0.610 nan 8.240 nan 0.000 0.500 144 V N 2.289 122.278 119.914 0.125 0.000 3.001 144 V HA 0.778 4.898 4.120 0.001 0.000 0.314 144 V C -0.668 175.099 176.094 -0.545 0.000 1.099 144 V CA -1.474 60.779 62.300 -0.078 0.000 0.989 144 V CB 1.806 33.573 31.823 -0.094 0.000 1.040 144 V HN 0.601 nan 8.190 nan 0.000 0.434 145 L N 3.345 123.835 121.223 -1.222 0.000 2.278 145 L HA 0.624 4.964 4.340 0.001 0.000 0.287 145 L C -0.176 176.368 176.870 -0.544 0.000 1.072 145 L CA 0.198 54.188 54.840 -1.416 0.000 0.819 145 L CB 0.035 41.158 42.059 -1.560 0.000 1.176 145 L HN 0.940 nan 8.230 nan 0.000 0.435 146 c N 4.024 122.409 118.600 -0.358 0.000 2.330 146 c HA 0.412 4.982 4.570 0.001 0.000 0.344 146 c C -0.007 174.041 174.090 -0.070 0.000 1.273 146 c CA -0.716 55.546 56.329 -0.110 0.000 1.879 146 c CB 0.678 43.205 42.510 0.028 0.000 2.376 146 c HN 0.753 nan 8.230 nan 0.000 0.534 147 D N 3.581 123.995 120.400 0.024 0.000 2.412 147 D HA 0.302 4.942 4.640 0.001 0.000 0.224 147 D C 0.417 176.798 176.300 0.136 0.000 1.093 147 D CA -0.323 53.713 54.000 0.059 0.000 0.850 147 D CB 0.768 41.610 40.800 0.070 0.000 1.046 147 D HN 0.348 nan 8.370 nan 0.000 0.507 148 M N 2.254 121.903 119.600 0.083 0.000 2.371 148 M HA 0.085 4.566 4.480 0.001 0.000 0.246 148 M C 0.764 177.122 176.300 0.097 0.000 1.103 148 M CA 0.010 55.364 55.300 0.090 0.000 1.010 148 M CB 0.058 32.703 32.600 0.075 0.000 1.457 148 M HN 0.318 nan 8.290 nan 0.000 0.486 149 D N 0.672 121.125 120.400 0.088 0.000 2.566 149 D HA 0.035 4.675 4.640 0.001 0.000 0.253 149 D C -0.046 176.292 176.300 0.063 0.000 0.992 149 D CA 0.874 54.913 54.000 0.064 0.000 0.940 149 D CB 0.454 41.274 40.800 0.032 0.000 1.095 149 D HN 0.079 nan 8.370 nan 0.000 0.480 150 T N 1.647 116.235 114.554 0.057 0.000 2.867 150 T HA 0.063 4.413 4.350 0.001 0.000 0.297 150 T C -0.122 174.660 174.700 0.138 0.000 0.989 150 T CA 0.325 62.423 62.100 -0.003 0.000 1.159 150 T CB 0.506 69.271 68.868 -0.171 0.000 0.928 150 T HN 0.222 nan 8.240 nan 0.000 0.538 151 D N 2.217 122.635 120.400 0.031 0.000 2.740 151 D HA -0.186 4.454 4.640 0.001 0.000 0.231 151 D C 1.221 177.665 176.300 0.239 0.000 1.194 151 D CA 1.839 55.895 54.000 0.092 0.000 0.673 151 D CB -1.269 39.517 40.800 -0.023 0.000 0.995 151 D HN 1.118 nan 8.370 nan 0.000 0.411 152 G N -0.704 108.166 108.800 0.117 0.000 2.199 152 G HA2 0.070 4.031 3.960 0.001 0.000 0.254 152 G HA3 0.070 4.031 3.960 0.001 0.000 0.254 152 G C 1.476 176.399 174.900 0.038 0.000 0.982 152 G CA 0.646 45.779 45.100 0.055 0.000 0.632 152 G HN 1.945 nan 8.290 nan 0.000 0.529 153 G N -1.070 107.817 108.800 0.145 0.000 2.877 153 G HA2 0.433 4.393 3.960 0.001 0.000 0.279 153 G HA3 0.433 4.393 3.960 0.001 0.000 0.279 153 G C 1.570 176.385 174.900 -0.142 0.000 1.431 153 G CA 1.273 46.437 45.100 0.107 0.000 0.883 153 G HN 2.551 nan 8.290 nan 0.000 0.547 154 G N -2.487 106.263 108.800 -0.084 0.000 2.141 154 G HA2 -0.150 3.810 3.960 0.001 0.000 0.242 154 G HA3 -0.150 3.810 3.960 0.001 0.000 0.242 154 G C 0.343 175.098 174.900 -0.241 0.000 0.982 154 G CA 0.945 45.936 45.100 -0.182 0.000 0.662 154 G HN 1.541 nan 8.290 nan 0.000 0.527 155 W N 0.643 121.923 121.300 -0.033 0.000 2.315 155 W HA 0.603 5.263 4.660 0.001 0.000 0.316 155 W C 0.556 177.047 176.519 -0.046 0.000 1.211 155 W CA -0.324 57.000 57.345 -0.035 0.000 1.201 155 W CB 1.077 30.502 29.460 -0.058 0.000 1.184 155 W HN 0.020 nan 8.180 nan 0.000 0.544 156 T N 3.096 117.777 114.554 0.212 0.000 2.738 156 T HA 0.301 4.651 4.350 0.001 0.000 0.298 156 T C -0.225 174.556 174.700 0.135 0.000 0.962 156 T CA -0.622 61.544 62.100 0.110 0.000 0.972 156 T CB 0.318 69.242 68.868 0.093 0.000 0.928 156 T HN 0.095 nan 8.240 nan 0.000 0.474 157 V N 5.956 125.885 119.914 0.026 0.000 2.455 157 V HA 0.197 4.318 4.120 0.001 0.000 0.273 157 V C 0.740 176.896 176.094 0.103 0.000 1.045 157 V CA -0.163 62.122 62.300 -0.024 0.000 0.976 157 V CB -0.319 31.473 31.823 -0.051 0.000 0.993 157 V HN 0.970 nan 8.190 nan 0.000 0.475 158 F N 1.309 121.234 119.950 -0.041 0.000 2.704 158 F HA 0.489 5.016 4.527 0.000 0.000 0.304 158 F C 0.562 176.168 175.800 -0.325 0.000 1.094 158 F CA -0.129 57.797 58.000 -0.123 0.000 1.275 158 F CB 0.435 39.271 39.000 -0.274 0.000 1.073 158 F HN 0.438 nan 8.300 nan 0.000 0.586 159 Q N 2.059 121.471 119.800 -0.648 0.000 2.284 159 Q HA 0.439 4.779 4.340 0.001 0.000 0.269 159 Q C -1.719 173.903 176.000 -0.629 0.000 1.026 159 Q CA -0.520 54.985 55.803 -0.498 0.000 0.831 159 Q CB 2.825 31.531 28.738 -0.054 0.000 1.322 159 Q HN 0.555 nan 8.270 nan 0.000 0.419 160 R N 3.005 123.077 120.500 -0.714 0.000 2.548 160 R HA 0.531 4.872 4.340 0.001 0.000 0.280 160 R C -1.298 174.877 176.300 -0.208 0.000 1.061 160 R CA -0.517 55.299 56.100 -0.473 0.000 0.915 160 R CB 1.238 31.229 30.300 -0.516 0.000 1.210 160 R HN 0.538 nan 8.270 nan 0.000 0.442 161 R N 4.792 125.210 120.500 -0.136 0.000 2.750 161 R HA 0.453 4.794 4.340 0.001 0.000 0.281 161 R C 0.370 176.666 176.300 -0.007 0.000 0.972 161 R CA -0.655 55.403 56.100 -0.071 0.000 0.912 161 R CB 1.940 32.198 30.300 -0.071 0.000 1.187 161 R HN 0.906 nan 8.270 nan 0.000 0.464 162 M N -1.503 118.090 119.600 -0.012 0.000 1.837 162 M HA 0.230 4.710 4.480 0.001 0.000 0.365 162 M C -0.566 175.676 176.300 -0.097 0.000 0.826 162 M CA 0.158 55.452 55.300 -0.010 0.000 1.170 162 M CB 0.734 33.325 32.600 -0.015 0.000 2.310 162 M HN 0.381 nan 8.290 nan 0.000 0.814 163 D N -0.177 119.980 120.400 -0.406 0.000 2.475 163 D HA 0.250 4.891 4.640 0.001 0.000 0.306 163 D C 1.088 176.812 176.300 -0.960 0.000 1.304 163 D CA 0.607 54.269 54.000 -0.563 0.000 0.862 163 D CB -0.040 40.647 40.800 -0.188 0.000 1.306 163 D HN 0.555 nan 8.370 nan 0.000 0.494 164 G N 0.886 108.965 108.800 -1.201 0.000 2.153 164 G HA2 -0.354 3.607 3.960 0.001 0.000 0.252 164 G HA3 -0.354 3.607 3.960 0.001 0.000 0.252 164 G C 1.155 175.965 174.900 -0.151 0.000 0.994 164 G CA 1.051 45.777 45.100 -0.624 0.000 0.698 164 G HN 0.839 nan 8.290 nan 0.000 0.521 165 S N -1.966 113.674 115.700 -0.099 0.000 2.428 165 S HA 0.345 4.816 4.470 0.001 0.000 0.230 165 S C 0.965 175.625 174.600 0.100 0.000 1.014 165 S CA 0.931 59.138 58.200 0.011 0.000 0.957 165 S CB 0.540 63.747 63.200 0.013 0.000 0.784 165 S HN 0.827 nan 8.310 nan 0.000 0.499 166 V N 2.925 122.957 119.914 0.197 0.000 2.472 166 V HA 0.371 4.492 4.120 0.001 0.000 0.290 166 V C -0.364 175.966 176.094 0.394 0.000 1.037 166 V CA -0.948 61.529 62.300 0.295 0.000 0.908 166 V CB 1.518 33.590 31.823 0.416 0.000 0.985 166 V HN 0.278 nan 8.190 nan 0.000 0.454 167 D N 2.775 123.315 120.400 0.233 0.000 2.343 167 D HA 0.160 4.801 4.640 0.001 0.000 0.255 167 D C 0.093 176.506 176.300 0.188 0.000 1.187 167 D CA 0.108 54.238 54.000 0.215 0.000 0.875 167 D CB 0.814 41.663 40.800 0.080 0.000 1.136 167 D HN 0.368 nan 8.370 nan 0.000 0.469 168 F N 2.733 122.799 119.950 0.194 0.000 2.695 168 F HA 0.113 4.640 4.527 0.001 0.000 0.303 168 F C 0.397 176.367 175.800 0.283 0.000 1.091 168 F CA -0.424 57.741 58.000 0.274 0.000 1.300 168 F CB -0.112 39.150 39.000 0.436 0.000 1.071 168 F HN 0.397 nan 8.300 nan 0.000 0.578 169 Y N 3.434 123.849 120.300 0.193 0.000 2.636 169 Y HA 0.350 4.901 4.550 0.001 0.000 0.334 169 Y C 0.345 176.271 175.900 0.044 0.000 1.286 169 Y CA -0.806 57.386 58.100 0.152 0.000 1.688 169 Y CB -0.766 37.762 38.460 0.114 0.000 1.662 169 Y HN -0.086 nan 8.280 nan 0.000 0.465 170 R N 1.513 121.974 120.500 -0.066 0.000 2.923 170 R HA 0.328 4.669 4.340 0.001 0.000 0.252 170 R C -0.510 175.774 176.300 -0.027 0.000 1.130 170 R CA -0.996 54.980 56.100 -0.207 0.000 1.043 170 R CB 0.998 30.946 30.300 -0.586 0.000 1.205 170 R HN 0.475 nan 8.270 nan 0.000 0.495 171 D N -0.906 119.482 120.400 -0.020 0.000 2.423 171 D HA -0.057 4.583 4.640 0.001 0.000 0.255 171 D C 0.817 177.291 176.300 0.291 0.000 1.174 171 D CA -0.668 53.395 54.000 0.105 0.000 1.008 171 D CB 0.518 41.361 40.800 0.071 0.000 1.101 171 D HN 0.517 nan 8.370 nan 0.000 0.516 172 W N 0.445 121.832 121.300 0.144 0.000 2.321 172 W HA -0.266 4.394 4.660 0.000 0.000 0.306 172 W C 1.735 178.394 176.519 0.234 0.000 1.217 172 W CA 2.265 59.745 57.345 0.225 0.000 1.257 172 W CB -0.464 29.097 29.460 0.169 0.000 1.145 172 W HN 0.534 nan 8.180 nan 0.000 0.509 173 A N 0.778 123.818 122.820 0.365 0.000 1.902 173 A HA -0.084 4.237 4.320 0.001 0.000 0.217 173 A C 2.193 179.863 177.584 0.143 0.000 1.181 173 A CA 2.728 54.910 52.037 0.240 0.000 0.623 173 A CB -1.274 17.839 19.000 0.188 0.000 0.818 173 A HN 0.298 nan 8.150 nan 0.000 0.443 174 A N -1.428 121.461 122.820 0.115 0.000 1.858 174 A HA -0.094 4.226 4.320 0.001 0.000 0.216 174 A C 2.093 179.785 177.584 0.180 0.000 1.190 174 A CA 1.571 53.647 52.037 0.065 0.000 0.617 174 A CB -0.868 18.031 19.000 -0.169 0.000 0.827 174 A HN 0.567 nan 8.150 nan 0.000 0.443 175 Y N 0.035 120.413 120.300 0.129 0.000 2.352 175 Y HA -0.140 4.410 4.550 0.001 0.000 0.292 175 Y C 2.408 178.273 175.900 -0.058 0.000 1.136 175 Y CA 1.797 59.941 58.100 0.074 0.000 1.227 175 Y CB -0.037 38.331 38.460 -0.152 0.000 0.991 175 Y HN 0.363 nan 8.280 nan 0.000 0.545 176 K N 0.264 120.635 120.400 -0.048 0.000 2.025 176 K HA -0.219 4.101 4.320 0.001 0.000 0.207 176 K C 1.799 178.395 176.600 -0.005 0.000 1.049 176 K CA 1.805 58.012 56.287 -0.133 0.000 0.933 176 K CB -0.070 32.431 32.500 0.001 0.000 0.714 176 K HN 0.371 nan 8.250 nan 0.000 0.438 177 Q N -0.596 119.245 119.800 0.069 0.000 2.163 177 Q HA 0.121 4.461 4.340 0.001 0.000 0.198 177 Q C 0.358 176.398 176.000 0.067 0.000 0.954 177 Q CA 0.627 56.471 55.803 0.069 0.000 0.851 177 Q CB 0.533 29.318 28.738 0.079 0.000 0.928 177 Q HN 0.503 nan 8.270 nan 0.000 0.459 178 G N 0.519 109.401 108.800 0.136 0.000 2.539 178 G HA2 0.050 4.010 3.960 0.001 0.000 0.686 178 G HA3 0.050 4.010 3.960 0.001 0.000 0.686 178 G C -1.024 173.952 174.900 0.127 0.000 1.258 178 G CA -0.492 44.661 45.100 0.088 0.000 0.846 178 G HN 0.259 nan 8.290 nan 0.000 0.647 179 F N -1.384 118.572 119.950 0.011 0.000 2.773 179 F HA 0.939 5.466 4.527 0.000 0.000 0.314 179 F C 0.655 176.448 175.800 -0.010 0.000 1.160 179 F CA -0.064 57.897 58.000 -0.065 0.000 0.920 179 F CB 1.100 39.985 39.000 -0.191 0.000 1.323 179 F HN 2.481 nan 8.300 nan 0.000 0.457 180 G N 0.555 109.495 108.800 0.232 0.000 2.384 180 G HA2 0.416 4.376 3.960 0.001 0.000 0.204 180 G HA3 0.416 4.376 3.960 0.001 0.000 0.204 180 G C -1.404 173.558 174.900 0.104 0.000 1.237 180 G CA -0.383 44.836 45.100 0.198 0.000 1.060 180 G HN 1.748 nan 8.290 nan 0.000 0.514 181 S N -1.187 114.590 115.700 0.129 0.000 2.547 181 S HA 0.575 5.046 4.470 0.001 0.000 0.281 181 S C 0.848 175.398 174.600 -0.083 0.000 1.118 181 S CA 0.395 58.584 58.200 -0.017 0.000 0.947 181 S CB 1.871 65.077 63.200 0.009 0.000 1.053 181 S HN 0.707 nan 8.310 nan 0.000 0.482 182 Q N 2.681 122.204 119.800 -0.462 0.000 2.291 182 Q HA 0.061 4.402 4.340 0.001 0.000 0.206 182 Q C 1.175 177.030 176.000 -0.242 0.000 0.976 182 Q CA 1.137 56.397 55.803 -0.905 0.000 0.875 182 Q CB -0.207 27.460 28.738 -1.785 0.000 0.927 182 Q HN 0.703 nan 8.270 nan 0.000 0.450 183 L N -0.878 120.269 121.223 -0.127 0.000 2.591 183 L HA 0.136 4.476 4.340 0.001 0.000 0.228 183 L C 1.104 178.039 176.870 0.108 0.000 1.133 183 L CA 0.225 55.068 54.840 0.004 0.000 0.880 183 L CB 0.150 42.187 42.059 -0.037 0.000 1.033 183 L HN 0.210 nan 8.230 nan 0.000 0.450 184 G N -0.833 108.078 108.800 0.185 0.000 3.319 184 G HA2 0.195 4.155 3.960 0.001 0.000 0.158 184 G HA3 0.195 4.155 3.960 0.001 0.000 0.158 184 G C -0.968 174.134 174.900 0.338 0.000 1.205 184 G CA -0.462 44.766 45.100 0.213 0.000 1.252 184 G HN 0.052 nan 8.290 nan 0.000 0.668 185 E N 0.093 120.463 120.200 0.284 0.000 2.343 185 E HA 0.561 4.911 4.350 0.001 0.000 0.269 185 E C -0.986 175.890 176.600 0.461 0.000 1.047 185 E CA -0.157 56.435 56.400 0.321 0.000 0.874 185 E CB 1.373 31.279 29.700 0.343 0.000 1.033 185 E HN 0.472 nan 8.360 nan 0.000 0.409 186 F N -1.033 119.117 119.950 0.333 0.000 2.807 186 F HA 0.454 4.982 4.527 0.001 0.000 0.316 186 F C -2.101 173.747 175.800 0.080 0.000 1.162 186 F CA -1.270 56.782 58.000 0.085 0.000 0.910 186 F CB 1.135 40.181 39.000 0.077 0.000 1.314 186 F HN 0.517 nan 8.300 nan 0.000 0.454 187 W N 4.915 125.964 121.300 -0.417 0.000 2.554 187 W HA 0.406 5.066 4.660 0.001 0.000 0.324 187 W C -0.456 176.015 176.519 -0.080 0.000 1.018 187 W CA -0.947 56.167 57.345 -0.385 0.000 1.243 187 W CB 2.130 30.935 29.460 -1.091 0.000 1.345 187 W HN 0.860 nan 8.180 nan 0.000 0.441 188 L N 5.450 126.561 121.223 -0.186 0.000 2.265 188 L HA 0.160 4.500 4.340 0.001 0.000 0.215 188 L C 0.825 177.576 176.870 -0.199 0.000 1.117 188 L CA 2.376 57.169 54.840 -0.078 0.000 0.782 188 L CB -0.700 41.370 42.059 0.019 0.000 0.914 188 L HN 0.684 nan 8.230 nan 0.000 0.441 189 G N -1.231 107.338 108.800 -0.384 0.000 3.226 189 G HA2 -0.202 3.758 3.960 0.001 0.000 0.685 189 G HA3 -0.202 3.758 3.960 0.001 0.000 0.685 189 G C 0.176 174.950 174.900 -0.211 0.000 1.207 189 G CA -0.138 44.899 45.100 -0.106 0.000 0.877 189 G HN 0.111 nan 8.290 nan 0.000 0.585 190 N N 0.937 119.497 118.700 -0.235 0.000 2.149 190 N HA -0.097 4.644 4.740 0.001 0.000 0.188 190 N C 1.668 176.911 175.510 -0.444 0.000 1.019 190 N CA 1.578 54.242 53.050 -0.642 0.000 0.857 190 N CB -0.056 37.401 38.487 -1.716 0.000 0.997 190 N HN 0.676 nan 8.380 nan 0.000 0.426 191 D N 0.827 121.097 120.400 -0.217 0.000 2.117 191 D HA -0.085 4.556 4.640 0.001 0.000 0.197 191 D C 1.489 177.822 176.300 0.055 0.000 0.987 191 D CA 0.760 54.811 54.000 0.086 0.000 0.829 191 D CB -0.266 40.609 40.800 0.125 0.000 0.961 191 D HN 0.245 nan 8.370 nan 0.000 0.460 192 N N 0.678 119.356 118.700 -0.037 0.000 2.142 192 N HA -0.060 4.681 4.740 0.001 0.000 0.186 192 N C 2.174 177.634 175.510 -0.084 0.000 1.023 192 N CA 0.428 53.448 53.050 -0.049 0.000 0.852 192 N CB -0.208 38.239 38.487 -0.067 0.000 0.998 192 N HN 0.279 nan 8.380 nan 0.000 0.424 193 I N 0.388 120.860 120.570 -0.163 0.000 2.226 193 I HA -0.280 3.890 4.170 0.001 0.000 0.245 193 I C 2.404 178.443 176.117 -0.130 0.000 1.100 193 I CA 1.157 62.318 61.300 -0.232 0.000 1.374 193 I CB -0.349 37.386 38.000 -0.441 0.000 1.057 193 I HN 0.190 nan 8.210 nan 0.000 0.413 194 H N 1.444 120.443 119.070 -0.118 0.000 2.321 194 H HA -0.131 4.426 4.556 0.001 0.000 0.300 194 H C 2.171 177.481 175.328 -0.029 0.000 1.087 194 H CA 1.834 57.859 56.048 -0.038 0.000 1.319 194 H CB -0.169 29.652 29.762 0.099 0.000 1.379 194 H HN 0.252 nan 8.280 nan 0.000 0.501 195 A N 0.800 123.509 122.820 -0.185 0.000 1.908 195 A HA -0.137 4.183 4.320 0.001 0.000 0.218 195 A C 2.576 180.056 177.584 -0.173 0.000 1.181 195 A CA 1.766 53.681 52.037 -0.204 0.000 0.627 195 A CB -1.015 17.957 19.000 -0.048 0.000 0.818 195 A HN 0.508 nan 8.150 nan 0.000 0.445 196 L N -0.442 120.710 121.223 -0.118 0.000 2.201 196 L HA -0.093 4.248 4.340 0.001 0.000 0.212 196 L C 2.321 179.146 176.870 -0.075 0.000 1.105 196 L CA 1.607 56.405 54.840 -0.070 0.000 0.775 196 L CB -0.349 41.692 42.059 -0.030 0.000 0.913 196 L HN 0.662 nan 8.230 nan 0.000 0.440 197 T N -5.250 109.222 114.554 -0.136 0.000 3.044 197 T HA 0.321 4.671 4.350 0.001 0.000 0.260 197 T C 1.598 176.194 174.700 -0.174 0.000 1.019 197 T CA 0.344 62.367 62.100 -0.128 0.000 0.921 197 T CB 0.555 69.314 68.868 -0.181 0.000 1.053 197 T HN 0.139 nan 8.240 nan 0.000 0.533 198 A N 1.369 124.028 122.820 -0.269 0.000 1.930 198 A HA 0.084 4.405 4.320 0.001 0.000 0.217 198 A C 1.491 179.003 177.584 -0.120 0.000 1.175 198 A CA 0.776 52.652 52.037 -0.268 0.000 0.627 198 A CB -0.196 18.524 19.000 -0.467 0.000 0.815 198 A HN 0.504 nan 8.150 nan 0.000 0.443 199 Q N -1.442 118.300 119.800 -0.096 0.000 2.205 199 Q HA 0.459 4.799 4.340 0.001 0.000 0.249 199 Q C 0.890 176.869 176.000 -0.036 0.000 0.948 199 Q CA 0.412 56.184 55.803 -0.051 0.000 0.895 199 Q CB 1.136 29.849 28.738 -0.041 0.000 1.249 199 Q HN 0.664 nan 8.270 nan 0.000 0.458 200 G N 1.616 110.402 108.800 -0.022 0.000 2.574 200 G HA2 -0.286 3.675 3.960 0.001 0.000 0.295 200 G HA3 -0.286 3.675 3.960 0.001 0.000 0.295 200 G C -0.302 174.593 174.900 -0.009 0.000 1.300 200 G CA 0.248 45.340 45.100 -0.014 0.000 0.944 200 G HN 0.623 nan 8.290 nan 0.000 0.551 201 S N -0.933 114.767 115.700 0.000 0.000 2.502 201 S HA 0.735 5.205 4.470 0.001 0.000 0.304 201 S C -0.240 174.380 174.600 0.033 0.000 1.097 201 S CA 0.462 58.673 58.200 0.018 0.000 1.045 201 S CB 1.494 64.709 63.200 0.024 0.000 1.019 201 S HN 1.265 nan 8.310 nan 0.000 0.481 202 S N 2.950 118.693 115.700 0.071 0.000 2.542 202 S HA 0.494 4.964 4.470 0.001 0.000 0.293 202 S C -0.953 173.774 174.600 0.213 0.000 1.089 202 S CA -1.012 57.260 58.200 0.121 0.000 0.961 202 S CB 1.481 64.772 63.200 0.152 0.000 1.062 202 S HN 0.835 nan 8.310 nan 0.000 0.483 203 E N 1.243 121.581 120.200 0.230 0.000 2.222 203 E HA 0.664 5.015 4.350 0.001 0.000 0.272 203 E C -1.162 175.707 176.600 0.448 0.000 0.982 203 E CA -0.932 55.663 56.400 0.326 0.000 0.842 203 E CB 1.218 31.093 29.700 0.292 0.000 1.144 203 E HN 0.324 nan 8.360 nan 0.000 0.397 204 L N 1.477 122.929 121.223 0.382 0.000 2.329 204 L HA 0.520 4.861 4.340 0.001 0.000 0.279 204 L C -0.818 176.149 176.870 0.162 0.000 1.014 204 L CA -0.503 54.441 54.840 0.173 0.000 0.814 204 L CB 1.586 43.545 42.059 -0.166 0.000 1.257 204 L HN 0.683 nan 8.230 nan 0.000 0.424 205 R N 3.545 123.980 120.500 -0.109 0.000 2.628 205 R HA 0.753 5.094 4.340 0.001 0.000 0.288 205 R C -1.998 174.108 176.300 -0.323 0.000 0.980 205 R CA -0.686 55.217 56.100 -0.330 0.000 0.891 205 R CB 2.085 31.742 30.300 -1.071 0.000 1.188 205 R HN 0.555 nan 8.270 nan 0.000 0.450 206 V N 4.237 124.003 119.914 -0.246 0.000 2.378 206 V HA 0.309 4.429 4.120 0.001 0.000 0.288 206 V C -0.784 175.064 176.094 -0.410 0.000 1.016 206 V CA -0.705 61.367 62.300 -0.381 0.000 0.840 206 V CB 1.693 33.192 31.823 -0.539 0.000 0.994 206 V HN 0.729 nan 8.190 nan 0.000 0.431 207 D N 5.578 125.735 120.400 -0.405 0.000 2.308 207 D HA 0.642 5.282 4.640 0.001 0.000 0.242 207 D C -0.606 175.462 176.300 -0.387 0.000 1.059 207 D CA -0.101 53.698 54.000 -0.335 0.000 0.830 207 D CB 2.523 43.146 40.800 -0.294 0.000 1.161 207 D HN 0.306 nan 8.370 nan 0.000 0.494 208 L N 0.900 121.872 121.223 -0.419 0.000 2.333 208 L HA 0.677 5.017 4.340 0.001 0.000 0.263 208 L C -0.561 176.120 176.870 -0.315 0.000 1.014 208 L CA -1.179 53.386 54.840 -0.459 0.000 0.820 208 L CB 2.386 43.902 42.059 -0.905 0.000 1.352 208 L HN -0.027 nan 8.230 nan 0.000 0.421 209 V N 0.219 120.008 119.914 -0.208 0.000 2.569 209 V HA 0.243 4.363 4.120 0.001 0.000 0.301 209 V C -0.837 175.239 176.094 -0.031 0.000 1.044 209 V CA -0.862 61.306 62.300 -0.221 0.000 0.874 209 V CB 1.761 33.334 31.823 -0.417 0.000 1.002 209 V HN 0.866 nan 8.190 nan 0.000 0.424 210 D N 2.905 123.337 120.400 0.053 0.000 2.414 210 D HA 0.170 4.810 4.640 0.001 0.000 0.259 210 D C 0.657 176.859 176.300 -0.164 0.000 1.269 210 D CA -0.446 53.524 54.000 -0.051 0.000 1.028 210 D CB 0.525 41.305 40.800 -0.034 0.000 1.093 210 D HN 0.287 nan 8.370 nan 0.000 0.545 211 F N -1.254 118.677 119.950 -0.031 0.000 2.771 211 F HA 0.090 4.617 4.527 0.000 0.000 0.299 211 F C 1.359 177.165 175.800 0.010 0.000 1.177 211 F CA 0.441 58.437 58.000 -0.007 0.000 1.450 211 F CB -0.069 38.915 39.000 -0.026 0.000 1.114 211 F HN 0.243 nan 8.300 nan 0.000 0.587 212 E N -0.831 119.443 120.200 0.123 0.000 2.548 212 E HA 0.278 4.628 4.350 0.001 0.000 0.206 212 E C 1.554 178.195 176.600 0.070 0.000 1.005 212 E CA 0.426 56.884 56.400 0.098 0.000 0.951 212 E CB 0.389 30.145 29.700 0.094 0.000 1.035 212 E HN 0.178 nan 8.360 nan 0.000 0.470 213 G N 1.141 109.966 108.800 0.041 0.000 2.143 213 G HA2 -0.272 3.688 3.960 0.001 0.000 0.249 213 G HA3 -0.272 3.688 3.960 0.001 0.000 0.249 213 G C -0.253 174.717 174.900 0.115 0.000 0.981 213 G CA -0.251 44.881 45.100 0.052 0.000 0.665 213 G HN 0.202 nan 8.290 nan 0.000 0.528 214 N N 0.975 119.730 118.700 0.092 0.000 2.422 214 N HA 0.367 5.107 4.740 0.001 0.000 0.264 214 N C -0.242 175.348 175.510 0.133 0.000 1.063 214 N CA -0.081 53.050 53.050 0.135 0.000 0.959 214 N CB 0.515 39.056 38.487 0.091 0.000 1.087 214 N HN 0.331 nan 8.380 nan 0.000 0.483 215 H N 1.304 120.383 119.070 0.015 0.000 2.610 215 H HA 0.258 4.814 4.556 0.001 0.000 0.336 215 H C 0.075 175.417 175.328 0.023 0.000 1.087 215 H CA 0.309 56.357 56.048 0.001 0.000 1.405 215 H CB 0.821 30.573 29.762 -0.016 0.000 1.460 215 H HN 0.344 nan 8.280 nan 0.000 0.538 216 Q N 2.070 121.905 119.800 0.058 0.000 2.421 216 Q HA 0.517 4.858 4.340 0.001 0.000 0.280 216 Q C -1.253 174.717 176.000 -0.049 0.000 1.085 216 Q CA -1.016 54.786 55.803 -0.000 0.000 0.807 216 Q CB 2.872 31.566 28.738 -0.073 0.000 1.405 216 Q HN 0.618 nan 8.270 nan 0.000 0.419 217 F N -1.175 118.639 119.950 -0.227 0.000 2.711 217 F HA 0.953 5.481 4.527 0.001 0.000 0.313 217 F C -1.891 173.794 175.800 -0.192 0.000 1.141 217 F CA -1.130 56.695 58.000 -0.291 0.000 0.941 217 F CB 1.212 40.063 39.000 -0.248 0.000 1.349 217 F HN 0.545 nan 8.300 nan 0.000 0.464 218 A N 2.129 124.878 122.820 -0.118 0.000 2.455 218 A HA 0.725 5.045 4.320 0.001 0.000 0.300 218 A C -1.635 176.009 177.584 0.100 0.000 1.040 218 A CA -0.834 51.225 52.037 0.038 0.000 0.697 218 A CB 1.838 21.030 19.000 0.321 0.000 1.265 218 A HN 0.927 nan 8.150 nan 0.000 0.407 219 K N 1.580 121.914 120.400 -0.110 0.000 2.378 219 K HA 0.684 5.005 4.320 0.001 0.000 0.252 219 K C -2.028 174.343 176.600 -0.382 0.000 0.931 219 K CA -0.454 55.781 56.287 -0.086 0.000 0.794 219 K CB 1.378 33.909 32.500 0.053 0.000 1.181 219 K HN 0.674 nan 8.250 nan 0.000 0.425 220 Y N 2.106 122.500 120.300 0.156 0.000 2.409 220 Y HA 0.228 4.778 4.550 0.000 0.000 0.343 220 Y C 1.091 177.086 175.900 0.159 0.000 0.973 220 Y CA -0.782 57.426 58.100 0.180 0.000 1.064 220 Y CB 2.080 40.673 38.460 0.222 0.000 1.207 220 Y HN 0.648 nan 8.280 nan 0.000 0.452 221 K N 1.373 121.916 120.400 0.239 0.000 2.044 221 K HA -0.127 4.194 4.320 0.001 0.000 0.210 221 K C 0.072 176.789 176.600 0.195 0.000 1.049 221 K CA 1.696 58.086 56.287 0.173 0.000 0.927 221 K CB 0.060 32.636 32.500 0.126 0.000 0.713 221 K HN 0.701 nan 8.250 nan 0.000 0.443 222 S N -1.578 114.262 115.700 0.232 0.000 2.564 222 S HA 0.598 5.068 4.470 0.001 0.000 0.274 222 S C -1.106 173.666 174.600 0.287 0.000 1.124 222 S CA -1.086 57.239 58.200 0.209 0.000 0.869 222 S CB 1.776 65.050 63.200 0.124 0.000 1.105 222 S HN 0.202 nan 8.310 nan 0.000 0.472 223 F N 0.853 120.837 119.950 0.058 0.000 2.650 223 F HA 0.787 5.314 4.527 0.000 0.000 0.310 223 F C -1.271 174.512 175.800 -0.029 0.000 1.112 223 F CA -0.381 57.618 58.000 -0.002 0.000 0.986 223 F CB 1.584 40.605 39.000 0.035 0.000 1.285 223 F HN 1.027 nan 8.300 nan 0.000 0.440 224 K N 4.549 124.327 120.400 -1.036 0.000 2.578 224 K HA 0.685 5.006 4.320 0.001 0.000 0.269 224 K C -2.438 173.644 176.600 -0.863 0.000 0.941 224 K CA -0.749 55.048 56.287 -0.816 0.000 0.847 224 K CB 2.362 34.673 32.500 -0.314 0.000 1.397 224 K HN 0.530 nan 8.250 nan 0.000 0.422 225 V N 2.776 122.374 119.914 -0.527 0.000 2.409 225 V HA 0.546 4.666 4.120 0.001 0.000 0.291 225 V C 0.222 176.411 176.094 0.160 0.000 1.020 225 V CA -0.728 61.470 62.300 -0.170 0.000 0.848 225 V CB 1.132 32.924 31.823 -0.051 0.000 0.990 225 V HN 0.956 nan 8.190 nan 0.000 0.430 226 A N 3.998 126.916 122.820 0.163 0.000 2.386 226 A HA 0.431 4.751 4.320 0.001 0.000 0.246 226 A C 0.363 177.873 177.584 -0.123 0.000 1.089 226 A CA -0.293 51.820 52.037 0.126 0.000 0.790 226 A CB 0.074 19.140 19.000 0.110 0.000 1.042 226 A HN 1.007 nan 8.150 nan 0.000 0.497 227 D N -0.335 119.670 120.400 -0.659 0.000 2.363 227 D HA -0.033 4.607 4.640 0.001 0.000 0.240 227 D C 0.835 176.840 176.300 -0.491 0.000 1.236 227 D CA 0.247 53.670 54.000 -0.962 0.000 0.927 227 D CB 0.220 40.619 40.800 -0.668 0.000 1.150 227 D HN 0.694 nan 8.370 nan 0.000 0.458 228 E N -0.263 119.620 120.200 -0.527 0.000 2.160 228 E HA -0.246 4.104 4.350 0.001 0.000 0.195 228 E C 1.954 178.349 176.600 -0.342 0.000 0.991 228 E CA 1.165 57.088 56.400 -0.795 0.000 0.810 228 E CB -0.263 29.254 29.700 -0.305 0.000 0.742 228 E HN 0.557 nan 8.360 nan 0.000 0.466 229 A N 1.099 123.794 122.820 -0.208 0.000 1.892 229 A HA -0.235 4.085 4.320 0.001 0.000 0.218 229 A C 1.898 179.417 177.584 -0.107 0.000 1.188 229 A CA 1.741 53.705 52.037 -0.123 0.000 0.631 229 A CB -0.407 18.547 19.000 -0.076 0.000 0.822 229 A HN 0.349 nan 8.150 nan 0.000 0.447 230 E N -0.427 119.729 120.200 -0.075 0.000 2.335 230 E HA 0.173 4.523 4.350 0.001 0.000 0.191 230 E C -0.570 176.113 176.600 0.138 0.000 1.077 230 E CA -0.191 56.247 56.400 0.063 0.000 1.010 230 E CB -0.489 29.291 29.700 0.133 0.000 1.141 230 E HN 0.437 nan 8.360 nan 0.000 0.452 231 K N -0.180 120.199 120.400 -0.034 0.000 3.077 231 K HA -0.259 4.061 4.320 0.001 0.000 0.264 231 K C -0.836 176.022 176.600 0.429 0.000 1.008 231 K CA 0.767 57.145 56.287 0.151 0.000 0.740 231 K CB -2.227 30.246 32.500 -0.044 0.000 1.273 231 K HN 0.526 nan 8.250 nan 0.000 0.477 232 Y N -1.814 118.688 120.300 0.338 0.000 3.396 232 Y HA -0.353 4.198 4.550 0.000 0.000 0.214 232 Y C 0.927 177.107 175.900 0.466 0.000 1.203 232 Y CA 0.893 59.153 58.100 0.268 0.000 1.401 232 Y CB -1.081 37.435 38.460 0.093 0.000 1.409 232 Y HN 0.326 nan 8.280 nan 0.000 0.594 233 K N 1.312 122.034 120.400 0.537 0.000 2.524 233 K HA 0.116 4.436 4.320 0.001 0.000 0.279 233 K C 0.054 176.765 176.600 0.186 0.000 0.993 233 K CA -0.398 56.155 56.287 0.443 0.000 1.030 233 K CB 0.438 33.086 32.500 0.247 0.000 0.891 233 K HN 0.296 nan 8.250 nan 0.000 0.488 234 L N 5.503 126.714 121.223 -0.020 0.000 2.313 234 L HA 0.174 4.514 4.340 0.001 0.000 0.282 234 L C -1.064 175.631 176.870 -0.292 0.000 1.092 234 L CA 0.049 54.600 54.840 -0.481 0.000 0.831 234 L CB 1.213 42.672 42.059 -1.001 0.000 1.159 234 L HN 0.331 nan 8.230 nan 0.000 0.442 235 V N 7.222 126.949 119.914 -0.312 0.000 2.284 235 V HA 0.341 4.462 4.120 0.001 0.000 0.274 235 V C -0.370 175.625 176.094 -0.166 0.000 1.023 235 V CA -0.474 61.711 62.300 -0.191 0.000 0.808 235 V CB 0.986 32.718 31.823 -0.153 0.000 1.035 235 V HN 0.620 nan 8.190 nan 0.000 0.445 236 L N 4.742 125.909 121.223 -0.093 0.000 2.313 236 L HA 0.886 5.226 4.340 0.001 0.000 0.283 236 L C 0.751 177.670 176.870 0.082 0.000 1.013 236 L CA 0.446 55.288 54.840 0.002 0.000 0.816 236 L CB 1.491 43.504 42.059 -0.077 0.000 1.236 236 L HN 0.563 nan 8.230 nan 0.000 0.419 237 G N 2.938 111.833 108.800 0.159 0.000 2.494 237 G HA2 0.539 4.500 3.960 0.001 0.000 0.270 237 G HA3 0.539 4.500 3.960 0.001 0.000 0.270 237 G C -0.562 174.497 174.900 0.264 0.000 1.423 237 G CA -0.289 44.917 45.100 0.176 0.000 1.055 237 G HN 0.976 nan 8.290 nan 0.000 0.536 238 A N -0.947 122.006 122.820 0.221 0.000 2.498 238 A HA 0.419 4.739 4.320 0.001 0.000 0.239 238 A C -0.270 177.490 177.584 0.294 0.000 1.068 238 A CA -0.352 51.828 52.037 0.237 0.000 0.766 238 A CB -0.065 19.020 19.000 0.141 0.000 1.003 238 A HN 0.753 nan 8.150 nan 0.000 0.497 239 F N 3.724 123.753 119.950 0.132 0.000 2.504 239 F HA 0.347 4.874 4.527 0.001 0.000 0.369 239 F C 1.001 176.737 175.800 -0.105 0.000 1.082 239 F CA -0.014 57.907 58.000 -0.131 0.000 1.216 239 F CB 1.000 39.953 39.000 -0.079 0.000 1.108 239 F HN 0.394 nan 8.300 nan 0.000 0.554 240 V N 3.664 123.170 119.914 -0.680 0.000 3.271 240 V HA 0.681 4.801 4.120 0.001 0.000 0.327 240 V C 0.560 176.227 176.094 -0.712 0.000 1.389 240 V CA 0.222 62.221 62.300 -0.502 0.000 1.156 240 V CB -0.889 30.807 31.823 -0.213 0.000 1.103 240 V HN 1.433 nan 8.190 nan 0.000 0.453 241 G N -1.413 106.438 108.800 -1.582 0.000 2.539 241 G HA2 0.495 4.455 3.960 0.001 0.000 0.686 241 G HA3 0.495 4.455 3.960 0.001 0.000 0.686 241 G C -0.228 174.144 174.900 -0.880 0.000 1.258 241 G CA -0.179 44.272 45.100 -1.083 0.000 0.846 241 G HN 2.123 nan 8.290 nan 0.000 0.647 242 G N -1.305 107.134 108.800 -0.601 0.000 2.238 242 G HA2 0.614 4.575 3.960 0.001 0.000 0.276 242 G HA3 0.614 4.575 3.960 0.001 0.000 0.276 242 G C 0.728 175.262 174.900 -0.610 0.000 1.744 242 G CA 0.745 45.151 45.100 -1.157 0.000 0.912 242 G HN 2.180 nan 8.290 nan 0.000 0.744 243 S N 0.048 115.298 115.700 -0.750 0.000 2.500 243 S HA 0.101 4.572 4.470 0.001 0.000 0.239 243 S C 2.231 176.712 174.600 -0.198 0.000 0.989 243 S CA 1.788 59.805 58.200 -0.305 0.000 0.951 243 S CB 0.188 63.279 63.200 -0.181 0.000 0.759 243 S HN 1.838 nan 8.310 nan 0.000 0.523 244 A N 1.191 123.872 122.820 -0.233 0.000 2.178 244 A HA 0.567 4.887 4.320 0.001 0.000 0.211 244 A C 1.369 179.095 177.584 0.236 0.000 1.157 244 A CA 0.446 52.428 52.037 -0.091 0.000 0.780 244 A CB -0.970 17.766 19.000 -0.441 0.000 0.828 244 A HN 1.563 nan 8.150 nan 0.000 0.476 245 G N -0.509 108.390 108.800 0.166 0.000 2.746 245 G HA2 -0.129 3.831 3.960 0.001 0.000 0.685 245 G HA3 -0.129 3.831 3.960 0.001 0.000 0.685 245 G C -0.493 174.398 174.900 -0.015 0.000 1.350 245 G CA -0.142 45.020 45.100 0.104 0.000 0.837 245 G HN 0.728 nan 8.290 nan 0.000 0.564 246 N N 0.072 118.431 118.700 -0.568 0.000 2.918 246 N HA 0.423 5.163 4.740 0.001 0.000 0.247 246 N C 1.315 176.589 175.510 -0.393 0.000 1.117 246 N CA 0.703 53.301 53.050 -0.752 0.000 1.005 246 N CB 0.922 38.581 38.487 -1.379 0.000 1.297 246 N HN 0.621 nan 8.380 nan 0.000 0.513 247 S N 2.300 117.632 115.700 -0.613 0.000 2.489 247 S HA 0.159 4.629 4.470 0.001 0.000 0.228 247 S C 1.281 175.517 174.600 -0.607 0.000 0.995 247 S CA 0.342 57.983 58.200 -0.933 0.000 0.934 247 S CB -0.024 61.901 63.200 -2.126 0.000 0.771 247 S HN 0.639 nan 8.310 nan 0.000 0.522 248 L N 1.560 122.558 121.223 -0.377 0.000 2.629 248 L HA 0.180 4.520 4.340 0.001 0.000 0.230 248 L C 0.974 177.914 176.870 0.115 0.000 1.151 248 L CA -0.168 54.528 54.840 -0.241 0.000 0.924 248 L CB -0.251 41.664 42.059 -0.239 0.000 1.137 248 L HN 0.168 nan 8.230 nan 0.000 0.457 249 T N 0.330 114.939 114.554 0.092 0.000 2.905 249 T HA 0.144 4.495 4.350 0.001 0.000 0.299 249 T C 1.273 176.083 174.700 0.184 0.000 1.024 249 T CA 0.887 63.055 62.100 0.113 0.000 1.151 249 T CB 0.248 69.123 68.868 0.012 0.000 0.987 249 T HN 0.673 nan 8.240 nan 0.000 0.535 250 G N 4.536 113.402 108.800 0.111 0.000 2.323 250 G HA2 -0.225 3.735 3.960 0.001 0.000 0.292 250 G HA3 -0.225 3.735 3.960 0.001 0.000 0.292 250 G C 0.432 175.303 174.900 -0.049 0.000 1.040 250 G CA 0.636 45.755 45.100 0.032 0.000 0.942 250 G HN 0.945 nan 8.290 nan 0.000 0.506 251 H N -1.080 117.990 119.070 -0.001 0.000 2.893 251 H HA 0.101 4.657 4.556 0.001 0.000 0.270 251 H C 1.438 176.728 175.328 -0.064 0.000 1.095 251 H CA 0.113 56.158 56.048 -0.005 0.000 1.186 251 H CB 0.561 30.320 29.762 -0.006 0.000 1.562 251 H HN 0.523 nan 8.280 nan 0.000 0.536 252 N N 1.703 120.413 118.700 0.018 0.000 2.407 252 N HA -0.123 4.617 4.740 0.001 0.000 0.250 252 N C 0.629 176.096 175.510 -0.072 0.000 1.236 252 N CA 0.608 53.631 53.050 -0.045 0.000 0.879 252 N CB 0.273 38.751 38.487 -0.015 0.000 1.088 252 N HN 0.133 nan 8.380 nan 0.000 0.450 253 N N -0.247 118.386 118.700 -0.113 0.000 2.936 253 N HA -0.235 4.505 4.740 0.001 0.000 0.236 253 N C -1.165 174.205 175.510 -0.234 0.000 0.930 253 N CA 0.659 53.610 53.050 -0.165 0.000 0.966 253 N CB -1.519 36.879 38.487 -0.149 0.000 1.090 253 N HN 0.645 nan 8.380 nan 0.000 0.592 254 N N 0.428 119.072 118.700 -0.095 0.000 2.492 254 N HA 0.200 4.941 4.740 0.001 0.000 0.262 254 N C 0.084 175.703 175.510 0.182 0.000 1.202 254 N CA 0.263 53.326 53.050 0.022 0.000 0.926 254 N CB 0.153 38.755 38.487 0.192 0.000 1.078 254 N HN 0.037 nan 8.380 nan 0.000 0.454 255 F N 1.190 121.328 119.950 0.315 0.000 2.380 255 F HA 0.314 4.842 4.527 0.001 0.000 0.325 255 F C 0.656 176.740 175.800 0.474 0.000 1.136 255 F CA -0.706 57.526 58.000 0.386 0.000 1.171 255 F CB 0.293 39.452 39.000 0.265 0.000 1.230 255 F HN 0.307 nan 8.300 nan 0.000 0.554 256 F N 1.077 121.368 119.950 0.569 0.000 2.396 256 F HA 0.460 4.987 4.527 0.001 0.000 0.343 256 F C -0.004 175.998 175.800 0.336 0.000 1.104 256 F CA -0.058 58.030 58.000 0.147 0.000 1.161 256 F CB 0.631 39.593 39.000 -0.065 0.000 1.146 256 F HN 0.232 nan 8.300 nan 0.000 0.522 257 S N 2.702 118.215 115.700 -0.312 0.000 2.538 257 S HA 0.587 5.057 4.470 0.001 0.000 0.288 257 S C -0.600 173.873 174.600 -0.211 0.000 1.108 257 S CA -0.751 57.452 58.200 0.005 0.000 0.971 257 S CB 1.682 64.977 63.200 0.158 0.000 1.041 257 S HN 0.772 nan 8.310 nan 0.000 0.483 258 T N -0.976 113.630 114.554 0.087 0.000 2.924 258 T HA 0.437 4.787 4.350 0.001 0.000 0.291 258 T C 1.140 175.876 174.700 0.060 0.000 1.045 258 T CA -1.110 61.011 62.100 0.034 0.000 1.015 258 T CB 1.253 70.258 68.868 0.229 0.000 1.103 258 T HN 0.593 nan 8.240 nan 0.000 0.496 259 K N 0.936 121.324 120.400 -0.020 0.000 2.127 259 K HA -0.243 4.078 4.320 0.001 0.000 0.208 259 K C 1.202 177.796 176.600 -0.009 0.000 1.047 259 K CA 2.306 58.569 56.287 -0.041 0.000 0.927 259 K CB -0.534 31.808 32.500 -0.264 0.000 0.716 259 K HN 0.754 nan 8.250 nan 0.000 0.450 260 D N -0.073 120.337 120.400 0.017 0.000 2.327 260 D HA -0.092 4.549 4.640 0.001 0.000 0.205 260 D C 0.336 176.646 176.300 0.017 0.000 0.989 260 D CA 0.379 54.392 54.000 0.023 0.000 0.873 260 D CB 0.070 40.892 40.800 0.036 0.000 0.955 260 D HN 0.221 nan 8.370 nan 0.000 0.515 261 Q N 1.352 121.196 119.800 0.074 0.000 2.508 261 Q HA 0.209 4.549 4.340 0.001 0.000 0.247 261 Q C -1.633 174.378 176.000 0.019 0.000 1.047 261 Q CA -0.504 55.273 55.803 -0.044 0.000 0.783 261 Q CB 0.933 29.562 28.738 -0.182 0.000 1.172 261 Q HN -0.106 nan 8.270 nan 0.000 0.515 262 D N 2.352 122.736 120.400 -0.026 0.000 2.339 262 D HA 0.147 4.787 4.640 0.001 0.000 0.241 262 D C -0.441 175.859 176.300 -0.000 0.000 1.183 262 D CA 0.084 54.090 54.000 0.009 0.000 0.859 262 D CB 0.658 41.454 40.800 -0.006 0.000 1.067 262 D HN 0.467 nan 8.370 nan 0.000 0.484 263 N N 2.963 121.709 118.700 0.077 0.000 2.241 263 N HA 0.068 4.809 4.740 0.001 0.000 0.238 263 N C -0.523 175.138 175.510 0.252 0.000 1.244 263 N CA -0.324 52.783 53.050 0.094 0.000 0.880 263 N CB 0.531 39.053 38.487 0.058 0.000 1.179 263 N HN 0.562 nan 8.380 nan 0.000 0.513 264 D N -0.879 119.646 120.400 0.208 0.000 2.433 264 D HA 0.117 4.758 4.640 0.001 0.000 0.255 264 D C 1.287 177.692 176.300 0.176 0.000 1.226 264 D CA -0.671 53.468 54.000 0.232 0.000 1.015 264 D CB 0.866 41.788 40.800 0.203 0.000 1.091 264 D HN -0.117 nan 8.370 nan 0.000 0.527 265 V N -2.671 117.331 119.914 0.147 0.000 3.249 265 V HA 0.241 4.361 4.120 0.001 0.000 0.338 265 V C 0.502 176.634 176.094 0.063 0.000 1.363 265 V CA -0.215 62.147 62.300 0.104 0.000 1.205 265 V CB -0.998 30.879 31.823 0.090 0.000 1.164 265 V HN 0.509 nan 8.190 nan 0.000 0.458 266 S N 0.934 116.665 115.700 0.053 0.000 2.745 266 S HA 0.492 4.962 4.470 0.001 0.000 0.292 266 S C 1.328 175.935 174.600 0.011 0.000 1.133 266 S CA 0.264 58.477 58.200 0.021 0.000 0.998 266 S CB 1.935 65.138 63.200 0.003 0.000 1.087 266 S HN 0.760 nan 8.310 nan 0.000 0.551 267 S N 0.706 116.404 115.700 -0.003 0.000 2.524 267 S HA 0.283 4.753 4.470 0.001 0.000 0.216 267 S C 0.508 175.096 174.600 -0.019 0.000 0.987 267 S CA -0.348 57.847 58.200 -0.008 0.000 0.909 267 S CB -0.175 63.019 63.200 -0.010 0.000 0.781 267 S HN 0.440 nan 8.310 nan 0.000 0.521 268 S N 2.399 118.081 115.700 -0.030 0.000 2.718 268 S HA 0.433 4.903 4.470 0.001 0.000 0.300 268 S C -0.350 174.220 174.600 -0.050 0.000 1.117 268 S CA -0.814 57.358 58.200 -0.047 0.000 1.002 268 S CB 0.764 63.922 63.200 -0.069 0.000 1.092 268 S HN 0.384 nan 8.310 nan 0.000 0.542 269 N N 0.737 119.401 118.700 -0.061 0.000 2.918 269 N HA 0.137 4.877 4.740 0.001 0.000 0.247 269 N C 0.759 176.200 175.510 -0.115 0.000 1.117 269 N CA -0.237 52.778 53.050 -0.058 0.000 1.005 269 N CB -0.295 38.175 38.487 -0.029 0.000 1.297 269 N HN 0.531 nan 8.380 nan 0.000 0.513 270 c N 1.786 120.269 118.600 -0.195 0.000 2.385 270 c HA -0.269 4.302 4.570 0.001 0.000 0.275 270 c C 2.638 176.433 174.090 -0.492 0.000 1.199 270 c CA 1.578 57.644 56.329 -0.438 0.000 1.782 270 c CB -1.244 40.777 42.510 -0.814 0.000 2.068 270 c HN 0.815 nan 8.230 nan 0.000 0.471 271 A N -0.047 122.606 122.820 -0.278 0.000 1.948 271 A HA -0.253 4.068 4.320 0.001 0.000 0.220 271 A C 2.023 179.724 177.584 0.194 0.000 1.177 271 A CA 2.097 54.170 52.037 0.059 0.000 0.636 271 A CB -0.524 18.542 19.000 0.110 0.000 0.815 271 A HN 0.781 nan 8.150 nan 0.000 0.449 272 E N -0.785 119.481 120.200 0.111 0.000 2.051 272 E HA -0.150 4.201 4.350 0.001 0.000 0.189 272 E C 2.121 178.686 176.600 -0.059 0.000 0.979 272 E CA 1.094 57.585 56.400 0.151 0.000 0.803 272 E CB -0.171 29.586 29.700 0.095 0.000 0.761 272 E HN 0.669 nan 8.360 nan 0.000 0.451 273 K N 0.386 120.677 120.400 -0.181 0.000 2.063 273 K HA -0.148 4.172 4.320 0.001 0.000 0.208 273 K C 0.975 177.232 176.600 -0.571 0.000 1.048 273 K CA 1.320 57.359 56.287 -0.413 0.000 0.928 273 K CB -0.018 32.150 32.500 -0.553 0.000 0.713 273 K HN 0.027 nan 8.250 nan 0.000 0.442 274 F N 1.558 121.447 119.950 -0.103 0.000 2.647 274 F HA 0.225 4.753 4.527 0.000 0.000 0.300 274 F C -0.332 175.464 175.800 -0.008 0.000 1.106 274 F CA -0.441 57.533 58.000 -0.044 0.000 1.313 274 F CB 0.473 39.478 39.000 0.008 0.000 1.007 274 F HN -0.039 nan 8.300 nan 0.000 0.536 275 Q N 1.106 120.928 119.800 0.037 0.000 2.420 275 Q HA -0.144 4.197 4.340 0.001 0.000 0.367 275 Q C 0.183 176.346 176.000 0.272 0.000 1.369 275 Q CA 1.200 56.948 55.803 -0.093 0.000 1.080 275 Q CB -1.554 26.982 28.738 -0.336 0.000 1.223 275 Q HN 0.672 nan 8.270 nan 0.000 0.315 276 G N -1.094 107.994 108.800 0.480 0.000 2.341 276 G HA2 0.511 4.472 3.960 0.001 0.000 0.300 276 G HA3 0.511 4.472 3.960 0.001 0.000 0.300 276 G C -1.089 173.988 174.900 0.295 0.000 1.706 276 G CA -0.275 45.075 45.100 0.416 0.000 0.916 276 G HN 0.631 nan 8.290 nan 0.000 0.716 277 A N 2.214 125.027 122.820 -0.012 0.000 2.354 277 A HA 0.841 5.161 4.320 0.001 0.000 0.269 277 A C -0.207 177.002 177.584 -0.624 0.000 1.109 277 A CA -0.189 51.507 52.037 -0.568 0.000 0.800 277 A CB 0.666 18.811 19.000 -1.424 0.000 1.045 277 A HN 1.536 nan 8.150 nan 0.000 0.489 278 W N 2.226 122.679 121.300 -1.412 0.000 2.926 278 W HA 0.275 4.935 4.660 0.000 0.000 0.361 278 W C -1.575 174.267 176.519 -1.128 0.000 1.195 278 W CA -0.921 55.654 57.345 -1.283 0.000 1.177 278 W CB 0.717 29.454 29.460 -1.205 0.000 1.453 278 W HN 0.707 nan 8.180 nan 0.000 0.571 279 W N 4.307 125.255 121.300 -0.587 0.000 1.664 279 W HA 0.206 4.867 4.660 0.000 0.000 0.428 279 W C -0.799 175.753 176.519 0.055 0.000 0.726 279 W CA -0.292 56.962 57.345 -0.151 0.000 1.774 279 W CB -0.955 28.440 29.460 -0.108 0.000 1.801 279 W HN 0.077 nan 8.180 nan 0.000 0.243 280 Y N 0.698 121.193 120.300 0.325 0.000 2.326 280 Y HA 0.240 4.790 4.550 0.000 0.000 0.333 280 Y C 1.121 177.143 175.900 0.203 0.000 1.240 280 Y CA 0.233 58.518 58.100 0.308 0.000 1.365 280 Y CB 0.859 39.441 38.460 0.203 0.000 1.289 280 Y HN 0.277 nan 8.280 nan 0.000 0.548 281 A N 1.079 124.075 122.820 0.295 0.000 2.083 281 A HA 0.141 4.461 4.320 0.001 0.000 0.209 281 A C -0.140 177.516 177.584 0.119 0.000 1.969 281 A CA 0.564 52.684 52.037 0.138 0.000 0.933 281 A CB 0.269 19.271 19.000 0.003 0.000 1.304 281 A HN 0.739 nan 8.150 nan 0.000 0.621 282 D N 0.645 121.093 120.400 0.080 0.000 2.472 282 D HA 0.251 4.891 4.640 0.001 0.000 0.248 282 D C -0.056 176.198 176.300 -0.076 0.000 1.271 282 D CA -0.222 53.779 54.000 0.001 0.000 0.888 282 D CB -0.352 40.434 40.800 -0.024 0.000 1.337 282 D HN 0.527 nan 8.370 nan 0.000 0.526 283 c N 0.780 119.398 118.600 0.030 0.000 2.494 283 c HA 0.072 4.642 4.570 0.001 0.000 0.399 283 c C 1.142 175.128 174.090 -0.173 0.000 1.388 283 c CA -0.126 56.228 56.329 0.041 0.000 1.657 283 c CB -0.082 42.486 42.510 0.097 0.000 2.585 283 c HN 0.675 nan 8.230 nan 0.000 0.601 284 H N 1.281 120.283 119.070 -0.114 0.000 3.067 284 H HA 0.449 5.005 4.556 0.001 0.000 0.241 284 H C 0.834 176.018 175.328 -0.240 0.000 0.961 284 H CA 1.099 57.116 56.048 -0.051 0.000 1.123 284 H CB 0.817 30.565 29.762 -0.024 0.000 1.448 284 H HN 0.959 nan 8.280 nan 0.000 0.457 285 A N 0.696 123.173 122.820 -0.572 0.000 2.583 285 A HA 0.524 4.844 4.320 0.001 0.000 0.289 285 A C -0.165 176.904 177.584 -0.857 0.000 1.151 285 A CA -0.168 51.541 52.037 -0.546 0.000 0.695 285 A CB 1.008 19.901 19.000 -0.178 0.000 1.290 285 A HN 0.164 nan 8.150 nan 0.000 0.419 286 S N 0.112 115.604 115.700 -0.346 0.000 2.608 286 S HA 0.543 5.014 4.470 0.001 0.000 0.261 286 S C 0.037 174.457 174.600 -0.300 0.000 1.314 286 S CA 0.270 58.354 58.200 -0.192 0.000 0.992 286 S CB 0.244 63.465 63.200 0.035 0.000 0.935 286 S HN 1.251 nan 8.310 nan 0.000 0.564 287 N N -0.574 117.897 118.700 -0.382 0.000 3.102 287 N HA 0.380 5.120 4.740 0.001 0.000 0.299 287 N C 0.493 175.728 175.510 -0.459 0.000 1.482 287 N CA -1.084 51.576 53.050 -0.651 0.000 0.785 287 N CB -0.041 37.480 38.487 -1.611 0.000 1.680 287 N HN 0.401 nan 8.380 nan 0.000 0.594 288 L N -1.055 119.876 121.223 -0.488 0.000 2.261 288 L HA -0.068 4.272 4.340 0.001 0.000 0.216 288 L C 0.584 177.399 176.870 -0.091 0.000 1.114 288 L CA 1.140 55.898 54.840 -0.135 0.000 0.777 288 L CB -0.600 41.534 42.059 0.126 0.000 0.910 288 L HN 0.556 nan 8.230 nan 0.000 0.440 289 N N -0.072 118.564 118.700 -0.106 0.000 2.230 289 N HA 0.091 4.832 4.740 0.001 0.000 0.202 289 N C 0.747 176.357 175.510 0.167 0.000 1.119 289 N CA 0.244 53.388 53.050 0.156 0.000 0.851 289 N CB 0.453 39.189 38.487 0.415 0.000 0.990 289 N HN 0.201 nan 8.380 nan 0.000 0.497 290 G N -0.237 108.583 108.800 0.033 0.000 2.535 290 G HA2 0.426 4.386 3.960 0.001 0.000 0.282 290 G HA3 0.426 4.386 3.960 0.001 0.000 0.282 290 G C -0.059 174.920 174.900 0.131 0.000 1.350 290 G CA -0.620 44.545 45.100 0.110 0.000 1.039 290 G HN 0.140 nan 8.290 nan 0.000 0.509 291 L N -0.115 121.182 121.223 0.124 0.000 2.499 291 L HA 0.017 4.358 4.340 0.001 0.000 0.273 291 L C -0.258 176.698 176.870 0.143 0.000 1.195 291 L CA -0.152 54.769 54.840 0.134 0.000 0.882 291 L CB 0.353 42.456 42.059 0.073 0.000 1.133 291 L HN 0.489 nan 8.230 nan 0.000 0.483 292 Y N 4.845 125.185 120.300 0.066 0.000 2.616 292 Y HA 0.251 4.802 4.550 0.001 0.000 0.350 292 Y C 0.294 176.238 175.900 0.073 0.000 1.119 292 Y CA -0.437 57.706 58.100 0.070 0.000 1.467 292 Y CB 0.070 38.573 38.460 0.072 0.000 1.287 292 Y HN 0.383 nan 8.280 nan 0.000 0.504 293 L N 5.686 126.927 121.223 0.029 0.000 2.483 293 L HA 0.031 4.371 4.340 0.001 0.000 0.275 293 L C 0.273 177.166 176.870 0.038 0.000 1.220 293 L CA 0.107 54.963 54.840 0.027 0.000 0.833 293 L CB 0.369 42.410 42.059 -0.029 0.000 1.102 293 L HN 0.651 nan 8.230 nan 0.000 0.490 294 M N 2.070 121.688 119.600 0.029 0.000 3.003 294 M HA 0.301 4.781 4.480 0.001 0.000 0.221 294 M C 0.284 176.544 176.300 -0.067 0.000 1.126 294 M CA -0.179 55.124 55.300 0.005 0.000 0.778 294 M CB 0.687 33.315 32.600 0.046 0.000 1.380 294 M HN 0.568 nan 8.290 nan 0.000 0.508 295 G N 1.186 109.913 108.800 -0.122 0.000 2.699 295 G HA2 0.242 4.203 3.960 0.001 0.000 0.246 295 G HA3 0.242 4.203 3.960 0.001 0.000 0.246 295 G C -1.374 173.414 174.900 -0.187 0.000 1.219 295 G CA -0.824 44.198 45.100 -0.131 0.000 0.866 295 G HN 0.445 nan 8.290 nan 0.000 0.572 296 P HA -0.048 nan 4.420 nan 0.000 0.221 296 P C -0.027 176.946 177.300 -0.545 0.000 1.150 296 P CA 0.981 63.870 63.100 -0.351 0.000 0.800 296 P CB 0.176 31.648 31.700 -0.380 0.000 0.787 297 H N -0.635 118.223 119.070 -0.354 0.000 2.459 297 H HA 0.246 4.802 4.556 0.001 0.000 0.332 297 H C 1.275 176.266 175.328 -0.560 0.000 1.094 297 H CA -0.448 55.287 56.048 -0.522 0.000 1.224 297 H CB 1.816 30.977 29.762 -1.001 0.000 1.449 297 H HN -0.026 nan 8.280 nan 0.000 0.484 298 E N 1.867 121.853 120.200 -0.357 0.000 2.072 298 E HA -0.158 4.192 4.350 0.001 0.000 0.190 298 E C 1.602 177.905 176.600 -0.496 0.000 0.982 298 E CA 1.288 57.408 56.400 -0.466 0.000 0.803 298 E CB 0.251 29.806 29.700 -0.242 0.000 0.755 298 E HN 0.702 nan 8.360 nan 0.000 0.453 299 S N -0.641 114.908 115.700 -0.252 0.000 2.447 299 S HA -0.113 4.358 4.470 0.001 0.000 0.233 299 S C 0.493 175.097 174.600 0.007 0.000 1.006 299 S CA 0.637 58.807 58.200 -0.050 0.000 0.957 299 S CB -0.389 62.852 63.200 0.069 0.000 0.773 299 S HN 0.414 nan 8.310 nan 0.000 0.507 300 Y N -3.278 116.957 120.300 -0.108 0.000 2.615 300 Y HA 0.723 5.274 4.550 0.001 0.000 0.341 300 Y C 0.117 175.943 175.900 -0.124 0.000 1.089 300 Y CA -1.729 56.303 58.100 -0.115 0.000 1.049 300 Y CB 1.030 39.414 38.460 -0.126 0.000 1.296 300 Y HN 0.335 nan 8.280 nan 0.000 0.470 301 A N 1.481 124.378 122.820 0.129 0.000 2.745 301 A HA -0.296 4.024 4.320 0.001 0.000 0.296 301 A C -0.405 177.124 177.584 -0.092 0.000 1.500 301 A CA 1.545 53.614 52.037 0.054 0.000 0.766 301 A CB -2.246 16.849 19.000 0.158 0.000 1.030 301 A HN 1.021 nan 8.150 nan 0.000 0.489 302 N N -1.856 116.744 118.700 -0.167 0.000 2.416 302 N HA 0.549 5.289 4.740 0.001 0.000 0.276 302 N C 0.794 176.210 175.510 -0.157 0.000 1.261 302 N CA 0.273 53.128 53.050 -0.326 0.000 0.790 302 N CB 1.379 39.375 38.487 -0.817 0.000 1.554 302 N HN 1.569 nan 8.380 nan 0.000 0.481 303 G N 1.324 110.000 108.800 -0.206 0.000 2.611 303 G HA2 -0.278 3.683 3.960 0.001 0.000 0.301 303 G HA3 -0.278 3.683 3.960 0.001 0.000 0.301 303 G C -0.085 174.565 174.900 -0.416 0.000 1.233 303 G CA 0.696 45.459 45.100 -0.561 0.000 0.993 303 G HN 0.845 nan 8.290 nan 0.000 0.553 304 I N -1.467 118.948 120.570 -0.258 0.000 2.693 304 I HA 0.765 4.935 4.170 0.001 0.000 0.303 304 I C -0.311 175.873 176.117 0.113 0.000 1.025 304 I CA -1.039 60.221 61.300 -0.066 0.000 1.086 304 I CB 2.165 40.133 38.000 -0.053 0.000 1.268 304 I HN 0.611 nan 8.210 nan 0.000 0.440 305 N N 3.874 122.636 118.700 0.103 0.000 2.456 305 N HA 0.437 5.177 4.740 0.001 0.000 0.296 305 N C -1.814 173.865 175.510 0.283 0.000 1.102 305 N CA -0.529 52.639 53.050 0.196 0.000 0.924 305 N CB 1.509 40.039 38.487 0.071 0.000 1.186 305 N HN 0.793 nan 8.380 nan 0.000 0.492 306 W N 3.583 125.015 121.300 0.220 0.000 3.216 306 W HA 0.349 5.009 4.660 0.001 0.000 0.335 306 W C -1.527 175.136 176.519 0.240 0.000 1.077 306 W CA -0.526 56.897 57.345 0.130 0.000 1.252 306 W CB 1.351 30.801 29.460 -0.018 0.000 1.312 306 W HN 0.395 nan 8.180 nan 0.000 0.446 307 S N 3.609 119.246 115.700 -0.105 0.000 2.499 307 S HA 0.339 4.810 4.470 0.001 0.000 0.275 307 S C 1.135 175.767 174.600 0.053 0.000 1.257 307 S CA 0.323 58.547 58.200 0.041 0.000 1.050 307 S CB 1.774 64.936 63.200 -0.063 0.000 0.937 307 S HN 0.559 nan 8.310 nan 0.000 0.490 308 A N 2.984 126.002 122.820 0.329 0.000 1.930 308 A HA 0.425 4.745 4.320 0.001 0.000 0.217 308 A C 1.031 178.682 177.584 0.112 0.000 1.175 308 A CA 1.310 53.489 52.037 0.237 0.000 0.627 308 A CB -0.237 18.911 19.000 0.246 0.000 0.815 308 A HN 1.030 nan 8.150 nan 0.000 0.443 309 A N -1.661 121.251 122.820 0.153 0.000 2.557 309 A HA 0.568 4.889 4.320 0.001 0.000 0.292 309 A C -0.488 177.158 177.584 0.104 0.000 1.139 309 A CA -0.347 51.752 52.037 0.103 0.000 0.665 309 A CB 0.220 19.309 19.000 0.149 0.000 1.285 309 A HN 0.197 nan 8.150 nan 0.000 0.433 310 K N 0.043 120.479 120.400 0.059 0.000 2.447 310 K HA 0.386 4.706 4.320 0.001 0.000 0.281 310 K C 1.093 177.669 176.600 -0.039 0.000 1.031 310 K CA 1.385 57.667 56.287 -0.009 0.000 1.019 310 K CB -0.120 32.360 32.500 -0.033 0.000 0.918 310 K HN 2.126 nan 8.250 nan 0.000 0.476 311 G N 3.519 112.241 108.800 -0.130 0.000 2.179 311 G HA2 -0.291 3.669 3.960 0.001 0.000 0.260 311 G HA3 -0.291 3.669 3.960 0.001 0.000 0.260 311 G C -0.520 174.110 174.900 -0.449 0.000 0.977 311 G CA 0.309 45.235 45.100 -0.289 0.000 0.641 311 G HN 0.660 nan 8.290 nan 0.000 0.533 312 Y N 1.632 121.899 120.300 -0.055 0.000 2.555 312 Y HA 0.456 5.006 4.550 0.000 0.000 0.326 312 Y C 0.700 176.552 175.900 -0.081 0.000 0.984 312 Y CA -0.708 57.341 58.100 -0.084 0.000 1.298 312 Y CB 0.939 39.412 38.460 0.022 0.000 1.094 312 Y HN 0.320 nan 8.280 nan 0.000 0.500 313 K N 1.677 122.032 120.400 -0.074 0.000 2.144 313 K HA 0.571 4.892 4.320 0.001 0.000 0.270 313 K C -1.685 174.789 176.600 -0.211 0.000 1.005 313 K CA -0.544 55.722 56.287 -0.035 0.000 0.932 313 K CB 1.347 33.819 32.500 -0.047 0.000 1.021 313 K HN 0.442 nan 8.250 nan 0.000 0.462 314 Y N 0.095 120.466 120.300 0.119 0.000 2.492 314 Y HA 0.239 4.789 4.550 0.000 0.000 0.346 314 Y C -0.531 175.283 175.900 -0.144 0.000 0.997 314 Y CA -0.825 57.273 58.100 -0.003 0.000 1.025 314 Y CB 2.878 41.354 38.460 0.026 0.000 1.263 314 Y HN 0.636 nan 8.280 nan 0.000 0.454 315 S N 2.148 117.774 115.700 -0.124 0.000 2.554 315 S HA 0.559 5.029 4.470 0.001 0.000 0.278 315 S C -1.490 172.850 174.600 -0.434 0.000 1.242 315 S CA -0.558 57.582 58.200 -0.100 0.000 1.051 315 S CB 0.357 63.590 63.200 0.056 0.000 0.986 315 S HN 0.416 nan 8.310 nan 0.000 0.502 316 Y N 0.719 121.111 120.300 0.155 0.000 2.477 316 Y HA 0.404 4.954 4.550 0.000 0.000 0.347 316 Y C 0.954 176.637 175.900 -0.362 0.000 0.981 316 Y CA -0.907 57.142 58.100 -0.085 0.000 1.033 316 Y CB 1.671 40.077 38.460 -0.090 0.000 1.245 316 Y HN 0.597 nan 8.280 nan 0.000 0.455 317 K N 0.832 120.822 120.400 -0.684 0.000 2.211 317 K HA 0.261 4.582 4.320 0.001 0.000 0.201 317 K C -0.567 175.933 176.600 -0.167 0.000 1.052 317 K CA 0.826 56.606 56.287 -0.844 0.000 0.973 317 K CB 0.446 32.238 32.500 -1.180 0.000 0.766 317 K HN 0.446 nan 8.250 nan 0.000 0.466 318 V N 0.967 120.788 119.914 -0.156 0.000 2.789 318 V HA 0.328 4.449 4.120 0.001 0.000 0.311 318 V C -1.006 175.007 176.094 -0.135 0.000 1.073 318 V CA -0.844 61.396 62.300 -0.100 0.000 0.921 318 V CB 1.816 33.547 31.823 -0.153 0.000 1.009 318 V HN 0.330 nan 8.190 nan 0.000 0.426 319 S N 2.784 118.402 115.700 -0.137 0.000 2.546 319 S HA 0.808 5.279 4.470 0.001 0.000 0.274 319 S C -1.358 173.105 174.600 -0.227 0.000 1.121 319 S CA -0.796 57.280 58.200 -0.207 0.000 0.887 319 S CB 2.587 65.691 63.200 -0.160 0.000 1.094 319 S HN 0.713 nan 8.310 nan 0.000 0.474 320 E N 1.530 121.556 120.200 -0.290 0.000 2.304 320 E HA 0.381 4.731 4.350 0.001 0.000 0.277 320 E C -1.390 174.961 176.600 -0.416 0.000 0.898 320 E CA -0.471 55.728 56.400 -0.335 0.000 0.764 320 E CB 2.284 31.808 29.700 -0.294 0.000 1.216 320 E HN 0.689 nan 8.360 nan 0.000 0.419 321 M N 3.412 122.667 119.600 -0.575 0.000 2.227 321 M HA 0.417 4.898 4.480 0.001 0.000 0.335 321 M C -0.533 175.190 176.300 -0.961 0.000 1.053 321 M CA -0.585 54.244 55.300 -0.785 0.000 0.973 321 M CB 1.579 33.581 32.600 -0.998 0.000 1.623 321 M HN 0.334 nan 8.290 nan 0.000 0.434 322 K N 1.740 121.834 120.400 -0.510 0.000 2.512 322 K HA 0.863 5.184 4.320 0.001 0.000 0.263 322 K C -1.339 175.400 176.600 0.233 0.000 0.966 322 K CA -0.963 55.251 56.287 -0.122 0.000 0.851 322 K CB 2.354 34.789 32.500 -0.108 0.000 1.395 322 K HN 0.543 nan 8.250 nan 0.000 0.440 323 V N -1.892 118.302 119.914 0.467 0.000 3.040 323 V HA 0.771 4.892 4.120 0.001 0.000 0.312 323 V C -0.982 175.346 176.094 0.390 0.000 1.115 323 V CA -1.001 61.606 62.300 0.512 0.000 0.998 323 V CB 1.904 33.987 31.823 0.435 0.000 1.042 323 V HN 0.998 nan 8.190 nan 0.000 0.433 324 R N 2.690 123.290 120.500 0.166 0.000 2.584 324 R HA 0.553 4.894 4.340 0.001 0.000 0.276 324 R C -3.124 173.102 176.300 -0.124 0.000 1.046 324 R CA -1.757 54.221 56.100 -0.204 0.000 0.906 324 R CB 3.025 32.758 30.300 -0.945 0.000 1.215 324 R HN 0.705 nan 8.270 nan 0.000 0.449 325 P HA 0.056 nan 4.420 nan 0.000 0.265 325 P C -0.901 176.349 177.300 -0.085 0.000 1.193 325 P CA 0.121 63.185 63.100 -0.060 0.000 0.765 325 P CB 1.242 32.907 31.700 -0.058 0.000 0.823 326 A N 0.000 122.799 122.820 -0.035 0.000 2.254 326 A HA 0.000 4.320 4.320 0.001 0.000 0.244 326 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 326 A CB 0.000 19.009 19.000 0.016 0.000 0.831 326 A HN 0.000 nan 8.150 nan 0.000 0.486