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 1w9e_1_A DATA FIRST_RESID 110 DATA SEQUENCE MDPREVILCK DQDGKIGLRL KSIDNGIFVQ LVQANSPASL VGLRFGDQVL DATA SEQUENCE QINGENCAGW SSDKAHKVLK QAFGEKITMT IRDRPFERTI TMHKDSTGHV DATA SEQUENCE GFIFKNGKIT SIVKDSSAAR NGLLTEHNIC EINGQNVIGL KDSQIADILS DATA SEQUENCE TSGTVVTITI MPAF 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 110 M HA 0.000 nan 4.480 nan 0.000 0.227 110 M C 0.000 176.279 176.300 -0.034 0.000 1.140 110 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 110 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 111 D N 2.824 123.205 120.400 -0.030 0.000 2.253 111 D HA 0.582 5.222 4.640 0.001 0.000 0.249 111 D C -2.112 174.165 176.300 -0.038 0.000 1.049 111 D CA -0.873 53.106 54.000 -0.035 0.000 0.929 111 D CB 0.857 41.640 40.800 -0.028 0.000 1.176 111 D HN -0.010 nan 8.370 nan 0.000 0.437 112 P HA 0.148 nan 4.420 nan 0.000 0.269 112 P C -0.218 177.059 177.300 -0.037 0.000 1.209 112 P CA -0.104 62.966 63.100 -0.050 0.000 0.776 112 P CB 0.567 32.230 31.700 -0.061 0.000 0.876 113 R N 0.284 120.763 120.500 -0.035 0.000 2.854 113 R HA 0.590 4.930 4.340 0.001 0.000 0.271 113 R C -0.814 175.472 176.300 -0.024 0.000 0.994 113 R CA -0.948 55.137 56.100 -0.024 0.000 0.945 113 R CB 1.772 32.062 30.300 -0.016 0.000 1.194 113 R HN 0.380 nan 8.270 nan 0.000 0.476 114 E N 1.976 122.166 120.200 -0.017 0.000 2.179 114 E HA 0.376 4.726 4.350 0.001 0.000 0.275 114 E C -0.899 175.698 176.600 -0.006 0.000 0.945 114 E CA -1.034 55.358 56.400 -0.013 0.000 0.792 114 E CB 1.889 31.583 29.700 -0.011 0.000 1.125 114 E HN 0.511 nan 8.360 nan 0.000 0.397 115 V N 1.917 121.830 119.914 -0.003 0.000 2.864 115 V HA 0.669 4.789 4.120 0.001 0.000 0.314 115 V C -0.474 175.626 176.094 0.009 0.000 1.073 115 V CA -0.823 61.480 62.300 0.005 0.000 0.956 115 V CB 1.585 33.413 31.823 0.008 0.000 1.023 115 V HN 0.624 nan 8.190 nan 0.000 0.435 116 I N 3.853 124.430 120.570 0.012 0.000 2.466 116 I HA 0.558 4.728 4.170 0.001 0.000 0.289 116 I C -1.321 174.806 176.117 0.018 0.000 1.026 116 I CA -0.493 60.816 61.300 0.015 0.000 1.078 116 I CB 1.958 39.967 38.000 0.014 0.000 1.249 116 I HN 0.469 nan 8.210 nan 0.000 0.429 117 L N 6.000 127.236 121.223 0.021 0.000 2.362 117 L HA 0.478 4.818 4.340 0.001 0.000 0.275 117 L C -0.713 176.170 176.870 0.022 0.000 0.998 117 L CA -0.205 54.648 54.840 0.021 0.000 0.820 117 L CB 1.857 43.930 42.059 0.024 0.000 1.270 117 L HN 0.573 nan 8.230 nan 0.000 0.415 118 C N 2.449 121.761 119.300 0.020 0.000 2.347 118 C HA 0.353 4.813 4.460 0.001 0.000 0.353 118 C C 0.673 175.674 174.990 0.018 0.000 1.273 118 C CA -1.119 57.910 59.018 0.020 0.000 1.861 118 C CB -0.025 27.726 27.740 0.018 0.000 2.420 118 C HN 0.683 nan 8.230 nan 0.000 0.542 119 K N 2.543 122.954 120.400 0.019 0.000 2.414 119 K HA 0.161 4.482 4.320 0.001 0.000 0.272 119 K C 0.465 177.073 176.600 0.013 0.000 0.993 119 K CA 0.046 56.342 56.287 0.016 0.000 0.964 119 K CB 0.537 33.047 32.500 0.017 0.000 0.925 119 K HN 0.763 nan 8.250 nan 0.000 0.487 120 D N 0.515 120.921 120.400 0.010 0.000 2.398 120 D HA -0.110 4.530 4.640 0.001 0.000 0.264 120 D C 0.932 177.237 176.300 0.008 0.000 1.263 120 D CA -0.032 53.972 54.000 0.008 0.000 1.037 120 D CB 0.349 41.152 40.800 0.005 0.000 1.101 120 D HN 0.554 nan 8.370 nan 0.000 0.551 121 Q N -1.147 118.657 119.800 0.007 0.000 2.170 121 Q HA -0.152 4.188 4.340 0.001 0.000 0.203 121 Q C 0.541 176.545 176.000 0.006 0.000 0.976 121 Q CA 1.325 57.133 55.803 0.008 0.000 0.858 121 Q CB 0.002 28.744 28.738 0.006 0.000 0.907 121 Q HN 0.409 nan 8.270 nan 0.000 0.433 122 D N -1.064 119.337 120.400 0.002 0.000 2.363 122 D HA 0.045 4.686 4.640 0.001 0.000 0.226 122 D C 0.877 177.175 176.300 -0.003 0.000 1.020 122 D CA 1.005 55.004 54.000 -0.002 0.000 0.892 122 D CB 0.295 41.091 40.800 -0.006 0.000 0.900 122 D HN 0.499 nan 8.370 nan 0.000 0.531 123 G N 0.880 109.681 108.800 0.001 0.000 2.143 123 G HA2 -0.295 3.665 3.960 0.001 0.000 0.249 123 G HA3 -0.295 3.665 3.960 0.001 0.000 0.249 123 G C 0.254 175.153 174.900 -0.003 0.000 0.981 123 G CA -0.054 45.046 45.100 0.001 0.000 0.665 123 G HN 0.314 nan 8.290 nan 0.000 0.528 124 K N -0.267 120.131 120.400 -0.004 0.000 2.098 124 K HA 0.684 5.005 4.320 0.001 0.000 0.258 124 K C 1.431 178.033 176.600 0.002 0.000 0.973 124 K CA -0.312 55.971 56.287 -0.007 0.000 0.898 124 K CB 1.329 33.820 32.500 -0.016 0.000 1.057 124 K HN 0.354 nan 8.250 nan 0.000 0.447 125 I N -2.416 118.158 120.570 0.006 0.000 4.227 125 I HA 0.332 4.503 4.170 0.001 0.000 0.334 125 I C 0.629 176.756 176.117 0.017 0.000 1.341 125 I CA -0.285 61.024 61.300 0.015 0.000 1.123 125 I CB 0.950 38.963 38.000 0.023 0.000 1.097 125 I HN 0.781 nan 8.210 nan 0.000 0.399 126 G N 2.229 111.036 108.800 0.010 0.000 2.215 126 G HA2 -0.107 3.854 3.960 0.001 0.000 0.198 126 G HA3 -0.107 3.854 3.960 0.001 0.000 0.198 126 G C -0.849 174.066 174.900 0.026 0.000 1.047 126 G CA -0.196 44.912 45.100 0.014 0.000 0.747 126 G HN 0.216 nan 8.290 nan 0.000 0.495 127 L N -0.412 120.825 121.223 0.023 0.000 2.388 127 L HA 0.881 5.221 4.340 0.001 0.000 0.264 127 L C 0.092 176.984 176.870 0.036 0.000 0.998 127 L CA -1.347 53.526 54.840 0.055 0.000 0.817 127 L CB 2.017 44.125 42.059 0.081 0.000 1.338 127 L HN 0.308 nan 8.230 nan 0.000 0.414 128 R N 2.576 123.134 120.500 0.097 0.000 2.670 128 R HA 0.835 5.175 4.340 0.001 0.000 0.289 128 R C -1.496 174.995 176.300 0.317 0.000 0.965 128 R CA -0.581 55.624 56.100 0.175 0.000 0.899 128 R CB 1.456 31.820 30.300 0.107 0.000 1.173 128 R HN 0.621 nan 8.270 nan 0.000 0.456 129 L N 2.028 123.570 121.223 0.532 0.000 2.286 129 L HA 0.653 4.993 4.340 0.001 0.000 0.265 129 L C -0.601 176.361 176.870 0.154 0.000 1.012 129 L CA -0.986 54.006 54.840 0.253 0.000 0.818 129 L CB 1.962 44.102 42.059 0.135 0.000 1.337 129 L HN 0.516 nan 8.230 nan 0.000 0.438 130 K N 0.207 120.691 120.400 0.141 0.000 2.501 130 K HA 0.377 4.698 4.320 0.001 0.000 0.252 130 K C -1.318 175.377 176.600 0.159 0.000 0.934 130 K CA -0.413 55.952 56.287 0.130 0.000 0.797 130 K CB 2.227 34.819 32.500 0.153 0.000 1.270 130 K HN 0.514 nan 8.250 nan 0.000 0.431 131 S N 4.676 120.442 115.700 0.110 0.000 2.465 131 S HA 0.514 4.984 4.470 0.001 0.000 0.279 131 S C -0.481 174.186 174.600 0.112 0.000 1.201 131 S CA -0.520 57.756 58.200 0.126 0.000 1.053 131 S CB -0.012 63.236 63.200 0.080 0.000 0.953 131 S HN 0.478 nan 8.310 nan 0.000 0.488 132 I N 3.737 124.405 120.570 0.163 0.000 2.512 132 I HA 0.302 4.473 4.170 0.001 0.000 0.287 132 I C -0.699 175.442 176.117 0.041 0.000 1.069 132 I CA -0.679 60.621 61.300 -0.001 0.000 1.056 132 I CB 1.968 39.792 38.000 -0.293 0.000 1.229 132 I HN 0.534 nan 8.210 nan 0.000 0.429 133 D N 4.636 125.011 120.400 -0.041 0.000 2.751 133 D HA -0.227 4.413 4.640 0.001 0.000 0.233 133 D C 0.303 176.621 176.300 0.030 0.000 1.149 133 D CA 0.968 54.950 54.000 -0.030 0.000 0.682 133 D CB -0.933 39.816 40.800 -0.085 0.000 1.068 133 D HN 0.808 nan 8.370 nan 0.000 0.429 134 N N -2.296 116.430 118.700 0.042 0.000 2.741 134 N HA -0.174 4.566 4.740 0.001 0.000 0.251 134 N C 0.625 176.145 175.510 0.017 0.000 1.112 134 N CA 1.545 54.614 53.050 0.032 0.000 0.750 134 N CB -1.118 37.375 38.487 0.010 0.000 1.119 134 N HN 0.584 nan 8.380 nan 0.000 0.561 135 G N -0.505 108.345 108.800 0.082 0.000 2.597 135 G HA2 0.747 4.707 3.960 0.001 0.000 0.317 135 G HA3 0.747 4.707 3.960 0.001 0.000 0.317 135 G C -0.392 174.520 174.900 0.020 0.000 1.230 135 G CA -0.421 44.678 45.100 -0.002 0.000 0.996 135 G HN 0.093 nan 8.290 nan 0.000 0.490 136 I N 0.185 120.612 120.570 -0.239 0.000 2.465 136 I HA 0.517 4.687 4.170 0.001 0.000 0.291 136 I C -1.150 174.710 176.117 -0.428 0.000 1.014 136 I CA -0.639 60.584 61.300 -0.129 0.000 1.093 136 I CB 1.473 39.424 38.000 -0.080 0.000 1.267 136 I HN 0.267 nan 8.210 nan 0.000 0.431 137 F N 4.286 124.239 119.950 0.005 0.000 2.577 137 F HA 0.479 5.006 4.527 0.001 0.000 0.318 137 F C 0.237 176.054 175.800 0.028 0.000 1.065 137 F CA -1.030 56.970 58.000 0.000 0.000 0.929 137 F CB 1.838 40.830 39.000 -0.015 0.000 1.237 137 F HN -0.037 nan 8.300 nan 0.000 0.468 138 V N 2.241 122.266 119.914 0.185 0.000 2.508 138 V HA 0.043 4.163 4.120 0.001 0.000 0.281 138 V C 0.413 176.643 176.094 0.228 0.000 1.041 138 V CA 0.226 62.630 62.300 0.174 0.000 1.016 138 V CB 1.218 33.124 31.823 0.138 0.000 0.984 138 V HN 0.849 nan 8.190 nan 0.000 0.478 139 Q N 5.034 124.998 119.800 0.274 0.000 2.387 139 Q HA 0.352 4.692 4.340 0.001 0.000 0.212 139 Q C -0.201 176.016 176.000 0.361 0.000 0.925 139 Q CA 1.149 57.175 55.803 0.372 0.000 0.901 139 Q CB 0.405 29.308 28.738 0.274 0.000 1.020 139 Q HN 0.715 nan 8.270 nan 0.000 0.545 140 L N 0.260 121.622 121.223 0.231 0.000 2.445 140 L HA 0.599 4.939 4.340 0.001 0.000 0.262 140 L C -1.446 175.499 176.870 0.125 0.000 0.974 140 L CA -1.138 53.794 54.840 0.152 0.000 0.822 140 L CB 2.765 44.880 42.059 0.094 0.000 1.339 140 L HN -0.289 nan 8.230 nan 0.000 0.409 141 V N 1.886 121.861 119.914 0.103 0.000 2.444 141 V HA 0.345 4.465 4.120 0.001 0.000 0.294 141 V C -0.272 175.854 176.094 0.053 0.000 1.022 141 V CA -0.765 61.583 62.300 0.080 0.000 0.850 141 V CB 1.717 33.594 31.823 0.090 0.000 0.992 141 V HN 0.665 nan 8.190 nan 0.000 0.426 142 Q N 2.631 122.454 119.800 0.039 0.000 2.332 142 Q HA 0.446 4.786 4.340 0.001 0.000 0.263 142 Q C 0.461 176.476 176.000 0.026 0.000 0.979 142 Q CA -0.158 55.660 55.803 0.026 0.000 0.885 142 Q CB 1.664 30.412 28.738 0.017 0.000 1.218 142 Q HN 0.915 nan 8.270 nan 0.000 0.405 143 A N 3.762 126.595 122.820 0.022 0.000 2.567 143 A HA -0.032 4.289 4.320 0.001 0.000 0.240 143 A C 0.549 178.144 177.584 0.018 0.000 1.053 143 A CA -0.043 52.006 52.037 0.020 0.000 0.755 143 A CB -0.048 18.962 19.000 0.016 0.000 0.978 143 A HN 0.931 nan 8.150 nan 0.000 0.507 144 N N -0.411 118.300 118.700 0.019 0.000 2.741 144 N HA -0.170 4.570 4.740 0.001 0.000 0.250 144 N C 0.220 175.740 175.510 0.016 0.000 1.115 144 N CA 1.379 54.439 53.050 0.017 0.000 0.724 144 N CB -2.040 36.455 38.487 0.014 0.000 1.090 144 N HN 1.127 nan 8.380 nan 0.000 0.558 145 S N -1.403 114.309 115.700 0.019 0.000 2.672 145 S HA 0.594 5.064 4.470 0.001 0.000 0.276 145 S C -1.333 173.279 174.600 0.021 0.000 1.207 145 S CA -1.164 57.047 58.200 0.019 0.000 1.002 145 S CB 2.245 65.457 63.200 0.020 0.000 0.998 145 S HN -0.217 nan 8.310 nan 0.000 0.542 146 P HA -0.115 nan 4.420 nan 0.000 0.216 146 P C 1.568 178.883 177.300 0.025 0.000 1.153 146 P CA 2.077 65.189 63.100 0.021 0.000 0.858 146 P CB -0.259 31.453 31.700 0.019 0.000 0.789 147 A N -0.845 121.993 122.820 0.029 0.000 1.902 147 A HA -0.206 4.114 4.320 0.001 0.000 0.217 147 A C 2.529 180.136 177.584 0.038 0.000 1.181 147 A CA 2.208 54.267 52.037 0.036 0.000 0.623 147 A CB -1.648 17.378 19.000 0.043 0.000 0.818 147 A HN 0.208 nan 8.150 nan 0.000 0.443 148 S N -0.793 114.929 115.700 0.037 0.000 2.370 148 S HA -0.158 4.313 4.470 0.001 0.000 0.226 148 S C 1.926 176.545 174.600 0.032 0.000 1.033 148 S CA 1.592 59.814 58.200 0.038 0.000 1.011 148 S CB -0.447 62.773 63.200 0.034 0.000 0.852 148 S HN 0.474 nan 8.310 nan 0.000 0.457 149 L N 2.293 123.532 121.223 0.027 0.000 2.046 149 L HA 0.008 4.348 4.340 0.001 0.000 0.208 149 L C 2.218 179.102 176.870 0.023 0.000 1.077 149 L CA 2.078 56.932 54.840 0.023 0.000 0.747 149 L CB -0.735 41.336 42.059 0.020 0.000 0.896 149 L HN 0.401 nan 8.230 nan 0.000 0.432 150 V N -2.636 117.292 119.914 0.024 0.000 3.573 150 V HA 0.412 4.532 4.120 0.001 0.000 0.270 150 V C 1.426 177.535 176.094 0.025 0.000 1.221 150 V CA 0.459 62.772 62.300 0.022 0.000 1.163 150 V CB -0.928 30.907 31.823 0.020 0.000 0.847 150 V HN 0.648 nan 8.190 nan 0.000 0.468 151 G N 0.330 109.149 108.800 0.031 0.000 2.132 151 G HA2 -0.205 3.755 3.960 0.001 0.000 0.228 151 G HA3 -0.205 3.755 3.960 0.001 0.000 0.228 151 G C -0.141 174.786 174.900 0.044 0.000 1.000 151 G CA 0.130 45.251 45.100 0.036 0.000 0.693 151 G HN 0.580 nan 8.290 nan 0.000 0.515 152 L N -0.256 120.995 121.223 0.046 0.000 2.456 152 L HA 0.543 4.883 4.340 0.001 0.000 0.272 152 L C 1.135 178.054 176.870 0.081 0.000 1.189 152 L CA 0.181 55.055 54.840 0.057 0.000 0.846 152 L CB 0.492 42.585 42.059 0.056 0.000 1.111 152 L HN 0.270 nan 8.230 nan 0.000 0.475 153 R N 1.799 122.359 120.500 0.099 0.000 2.740 153 R HA 0.316 4.656 4.340 0.001 0.000 0.273 153 R C -0.964 175.450 176.300 0.190 0.000 0.998 153 R CA -0.990 55.197 56.100 0.145 0.000 0.900 153 R CB 1.855 32.235 30.300 0.134 0.000 1.223 153 R HN 0.313 nan 8.270 nan 0.000 0.466 154 F N 1.742 121.747 119.950 0.092 0.000 2.548 154 F HA 0.074 4.601 4.527 0.000 0.000 0.403 154 F C 1.219 177.101 175.800 0.138 0.000 1.004 154 F CA 2.245 60.310 58.000 0.109 0.000 1.177 154 F CB 0.129 39.181 39.000 0.087 0.000 0.974 154 F HN 0.840 nan 8.300 nan 0.000 0.541 155 G N 3.460 112.018 108.800 -0.404 0.000 2.234 155 G HA2 -0.253 3.707 3.960 0.001 0.000 0.235 155 G HA3 -0.253 3.707 3.960 0.001 0.000 0.235 155 G C -0.004 174.967 174.900 0.118 0.000 0.997 155 G CA -0.038 44.911 45.100 -0.251 0.000 0.623 155 G HN 0.692 nan 8.290 nan 0.000 0.514 156 D N 0.977 121.430 120.400 0.089 0.000 2.423 156 D HA 0.375 5.015 4.640 0.001 0.000 0.238 156 D C 0.589 176.904 176.300 0.025 0.000 1.142 156 D CA 0.434 54.476 54.000 0.069 0.000 0.884 156 D CB 0.866 41.687 40.800 0.035 0.000 1.199 156 D HN 0.536 nan 8.370 nan 0.000 0.438 157 Q N 0.877 120.596 119.800 -0.135 0.000 2.256 157 Q HA 0.415 4.755 4.340 0.001 0.000 0.257 157 Q C -1.357 174.436 176.000 -0.345 0.000 0.936 157 Q CA -0.801 54.688 55.803 -0.523 0.000 0.903 157 Q CB 1.253 29.631 28.738 -0.599 0.000 1.263 157 Q HN 0.167 nan 8.270 nan 0.000 0.440 158 V N 6.718 126.410 119.914 -0.371 0.000 2.333 158 V HA 0.122 4.242 4.120 0.001 0.000 0.274 158 V C 0.919 176.848 176.094 -0.274 0.000 1.028 158 V CA -0.149 62.014 62.300 -0.229 0.000 0.851 158 V CB 0.894 32.636 31.823 -0.136 0.000 1.000 158 V HN 0.914 nan 8.190 nan 0.000 0.456 159 L N 2.785 123.870 121.223 -0.231 0.000 2.127 159 L HA 0.154 4.494 4.340 0.001 0.000 0.203 159 L C 0.645 177.364 176.870 -0.253 0.000 1.080 159 L CA 0.932 55.628 54.840 -0.240 0.000 0.768 159 L CB 0.064 42.012 42.059 -0.185 0.000 0.924 159 L HN 0.590 nan 8.230 nan 0.000 0.444 160 Q N -0.766 118.920 119.800 -0.190 0.000 2.389 160 Q HA 0.591 4.932 4.340 0.001 0.000 0.277 160 Q C -1.237 174.710 176.000 -0.087 0.000 1.082 160 Q CA -0.127 55.575 55.803 -0.169 0.000 0.810 160 Q CB 3.214 31.884 28.738 -0.113 0.000 1.374 160 Q HN 0.025 nan 8.270 nan 0.000 0.422 161 I N 2.258 122.811 120.570 -0.028 0.000 2.418 161 I HA 0.334 4.505 4.170 0.001 0.000 0.287 161 I C -0.434 175.729 176.117 0.077 0.000 1.008 161 I CA -0.723 60.616 61.300 0.066 0.000 1.104 161 I CB 1.477 39.584 38.000 0.178 0.000 1.264 161 I HN 0.610 nan 8.210 nan 0.000 0.438 162 N N 5.114 123.845 118.700 0.052 0.000 2.716 162 N HA -0.212 4.528 4.740 0.001 0.000 0.250 162 N C 0.937 176.474 175.510 0.045 0.000 1.033 162 N CA 1.401 54.481 53.050 0.051 0.000 0.727 162 N CB -0.799 37.728 38.487 0.066 0.000 0.950 162 N HN 1.174 nan 8.380 nan 0.000 0.541 163 G N -0.794 108.017 108.800 0.018 0.000 2.179 163 G HA2 -0.351 3.610 3.960 0.001 0.000 0.260 163 G HA3 -0.351 3.610 3.960 0.001 0.000 0.260 163 G C -0.175 174.720 174.900 -0.008 0.000 0.977 163 G CA 0.622 45.723 45.100 0.001 0.000 0.641 163 G HN 0.684 nan 8.290 nan 0.000 0.533 164 E N 0.928 121.133 120.200 0.010 0.000 2.197 164 E HA 0.403 4.753 4.350 0.001 0.000 0.281 164 E C -0.011 176.488 176.600 -0.168 0.000 0.995 164 E CA -0.951 55.455 56.400 0.010 0.000 0.808 164 E CB 0.306 30.109 29.700 0.172 0.000 1.093 164 E HN 0.210 nan 8.360 nan 0.000 0.394 165 N N 3.284 121.842 118.700 -0.237 0.000 2.454 165 N HA -0.030 4.710 4.740 0.001 0.000 0.260 165 N C 0.087 175.020 175.510 -0.961 0.000 1.218 165 N CA 0.017 52.815 53.050 -0.419 0.000 0.904 165 N CB 0.840 39.152 38.487 -0.291 0.000 1.065 165 N HN 0.507 nan 8.380 nan 0.000 0.462 166 C N 0.771 119.459 119.300 -1.020 0.000 2.562 166 C HA 0.198 4.659 4.460 0.001 0.000 0.266 166 C C 1.370 175.776 174.990 -0.973 0.000 1.382 166 C CA -0.650 57.497 59.018 -1.452 0.000 1.742 166 C CB -1.431 25.894 27.740 -0.692 0.000 1.812 166 C HN 0.737 nan 8.230 nan 0.000 0.559 167 A N 0.637 123.089 122.820 -0.613 0.000 2.566 167 A HA 0.399 4.720 4.320 0.001 0.000 0.245 167 A C 1.488 178.941 177.584 -0.218 0.000 1.056 167 A CA 1.159 53.007 52.037 -0.316 0.000 0.757 167 A CB -0.585 18.286 19.000 -0.215 0.000 0.979 167 A HN 1.493 nan 8.150 nan 0.000 0.508 168 G N 1.193 109.951 108.800 -0.070 0.000 2.179 168 G HA2 -0.236 3.724 3.960 0.001 0.000 0.260 168 G HA3 -0.236 3.724 3.960 0.001 0.000 0.260 168 G C 0.059 175.075 174.900 0.193 0.000 0.977 168 G CA 0.327 45.457 45.100 0.050 0.000 0.641 168 G HN 0.762 nan 8.290 nan 0.000 0.533 169 W N 2.344 123.624 121.300 -0.033 0.000 2.158 169 W HA 0.583 5.243 4.660 0.000 0.000 0.339 169 W C 1.305 177.798 176.519 -0.043 0.000 1.294 169 W CA -0.550 56.771 57.345 -0.041 0.000 1.231 169 W CB 0.424 29.851 29.460 -0.055 0.000 1.143 169 W HN 0.539 nan 8.180 nan 0.000 0.571 170 S N 0.447 116.232 115.700 0.142 0.000 2.624 170 S HA 0.146 4.616 4.470 0.001 0.000 0.263 170 S C 1.318 175.915 174.600 -0.004 0.000 1.287 170 S CA -0.014 58.215 58.200 0.048 0.000 0.990 170 S CB 1.129 64.327 63.200 -0.002 0.000 0.950 170 S HN 0.455 nan 8.310 nan 0.000 0.561 171 S N 0.416 116.077 115.700 -0.066 0.000 2.382 171 S HA -0.165 4.305 4.470 0.001 0.000 0.228 171 S C 1.109 175.462 174.600 -0.412 0.000 1.027 171 S CA 1.279 59.325 58.200 -0.257 0.000 0.991 171 S CB -0.910 62.161 63.200 -0.215 0.000 0.823 171 S HN 0.751 nan 8.310 nan 0.000 0.469 172 D N 2.048 122.344 120.400 -0.172 0.000 2.123 172 D HA -0.085 4.555 4.640 0.001 0.000 0.196 172 D C 1.922 178.145 176.300 -0.127 0.000 0.992 172 D CA 1.531 55.481 54.000 -0.083 0.000 0.833 172 D CB -0.341 40.442 40.800 -0.028 0.000 0.954 172 D HN 0.494 nan 8.370 nan 0.000 0.455 173 K N 1.248 121.538 120.400 -0.183 0.000 2.026 173 K HA -0.018 4.302 4.320 0.001 0.000 0.208 173 K C 1.828 178.193 176.600 -0.392 0.000 1.048 173 K CA 1.633 57.725 56.287 -0.325 0.000 0.929 173 K CB -0.591 31.650 32.500 -0.432 0.000 0.713 173 K HN -0.003 nan 8.250 nan 0.000 0.439 174 A N 0.175 122.858 122.820 -0.229 0.000 1.902 174 A HA -0.181 4.139 4.320 0.001 0.000 0.217 174 A C 2.004 179.583 177.584 -0.009 0.000 1.181 174 A CA 1.873 53.883 52.037 -0.045 0.000 0.623 174 A CB -1.020 18.058 19.000 0.130 0.000 0.818 174 A HN 0.642 nan 8.150 nan 0.000 0.443 175 H N -0.980 118.074 119.070 -0.028 0.000 2.353 175 H HA -0.111 4.445 4.556 0.001 0.000 0.300 175 H C 2.201 177.485 175.328 -0.073 0.000 1.090 175 H CA 1.439 57.469 56.048 -0.030 0.000 1.327 175 H CB 0.050 29.803 29.762 -0.016 0.000 1.383 175 H HN 0.510 nan 8.280 nan 0.000 0.508 176 K N 0.877 121.280 120.400 0.004 0.000 2.097 176 K HA -0.129 4.191 4.320 0.001 0.000 0.206 176 K C 2.063 178.585 176.600 -0.131 0.000 1.049 176 K CA 1.110 57.349 56.287 -0.080 0.000 0.933 176 K CB -0.006 32.414 32.500 -0.132 0.000 0.717 176 K HN 0.044 nan 8.250 nan 0.000 0.442 177 V N 1.620 121.422 119.914 -0.188 0.000 2.343 177 V HA -0.260 3.860 4.120 0.001 0.000 0.247 177 V C 2.264 178.307 176.094 -0.084 0.000 1.051 177 V CA 1.644 63.833 62.300 -0.185 0.000 1.036 177 V CB -0.363 31.306 31.823 -0.256 0.000 0.654 177 V HN 0.329 nan 8.190 nan 0.000 0.451 178 L N -0.224 120.989 121.223 -0.018 0.000 2.017 178 L HA -0.224 4.116 4.340 0.001 0.000 0.208 178 L C 2.585 179.435 176.870 -0.034 0.000 1.073 178 L CA 2.044 56.887 54.840 0.004 0.000 0.745 178 L CB -0.656 41.435 42.059 0.052 0.000 0.894 178 L HN 0.300 nan 8.230 nan 0.000 0.432 179 K N 0.103 120.479 120.400 -0.041 0.000 2.097 179 K HA -0.205 4.115 4.320 0.001 0.000 0.206 179 K C 1.890 178.435 176.600 -0.092 0.000 1.049 179 K CA 1.453 57.708 56.287 -0.054 0.000 0.933 179 K CB 0.083 32.556 32.500 -0.046 0.000 0.717 179 K HN 0.384 nan 8.250 nan 0.000 0.442 180 Q N -0.240 119.474 119.800 -0.144 0.000 2.319 180 Q HA 0.205 4.545 4.340 0.001 0.000 0.202 180 Q C -0.238 175.523 176.000 -0.399 0.000 0.896 180 Q CA -0.261 55.398 55.803 -0.239 0.000 0.942 180 Q CB 0.919 29.511 28.738 -0.243 0.000 1.083 180 Q HN 0.254 nan 8.270 nan 0.000 0.510 181 A N 0.864 123.528 122.820 -0.259 0.000 2.511 181 A HA 0.184 4.505 4.320 0.001 0.000 0.242 181 A C -0.541 176.922 177.584 -0.202 0.000 1.069 181 A CA 0.034 51.925 52.037 -0.243 0.000 0.763 181 A CB -0.030 18.923 19.000 -0.078 0.000 1.001 181 A HN 0.136 nan 8.150 nan 0.000 0.498 182 F N 1.421 121.379 119.950 0.013 0.000 2.384 182 F HA 0.563 5.091 4.527 0.000 0.000 0.338 182 F C 1.194 177.001 175.800 0.012 0.000 1.103 182 F CA 0.611 58.617 58.000 0.010 0.000 1.157 182 F CB 0.810 39.816 39.000 0.010 0.000 1.167 182 F HN 1.212 nan 8.300 nan 0.000 0.529 183 G N 2.749 111.682 108.800 0.222 0.000 2.710 183 G HA2 -0.145 3.815 3.960 0.001 0.000 0.668 183 G HA3 -0.145 3.815 3.960 0.001 0.000 0.668 183 G C 0.039 174.988 174.900 0.081 0.000 1.320 183 G CA -0.693 44.480 45.100 0.122 0.000 0.860 183 G HN 0.486 nan 8.290 nan 0.000 0.538 184 E N 0.259 120.493 120.200 0.057 0.000 2.472 184 E HA 0.194 4.544 4.350 0.001 0.000 0.196 184 E C 0.919 177.541 176.600 0.036 0.000 1.033 184 E CA 0.768 57.193 56.400 0.041 0.000 0.886 184 E CB 0.230 29.949 29.700 0.032 0.000 0.944 184 E HN 0.503 nan 8.360 nan 0.000 0.492 185 K N 0.276 120.700 120.400 0.040 0.000 2.316 185 K HA 0.515 4.835 4.320 0.001 0.000 0.251 185 K C -0.391 176.232 176.600 0.038 0.000 0.934 185 K CA -0.634 55.673 56.287 0.034 0.000 0.802 185 K CB 2.518 35.036 32.500 0.030 0.000 1.171 185 K HN -0.124 nan 8.250 nan 0.000 0.426 186 I N 1.722 122.311 120.570 0.032 0.000 2.404 186 I HA 0.214 4.384 4.170 0.001 0.000 0.293 186 I C -0.197 175.939 176.117 0.030 0.000 0.992 186 I CA -0.625 60.696 61.300 0.034 0.000 1.149 186 I CB 2.129 40.148 38.000 0.032 0.000 1.315 186 I HN 0.469 nan 8.210 nan 0.000 0.446 187 T N 7.346 121.918 114.554 0.030 0.000 2.829 187 T HA 0.662 5.012 4.350 0.001 0.000 0.282 187 T C -0.239 174.472 174.700 0.019 0.000 0.990 187 T CA -0.475 61.638 62.100 0.022 0.000 1.028 187 T CB 1.152 70.032 68.868 0.020 0.000 0.951 187 T HN 0.398 nan 8.240 nan 0.000 0.460 188 M N 1.768 121.373 119.600 0.008 0.000 2.518 188 M HA 0.412 4.892 4.480 0.001 0.000 0.300 188 M C -0.553 175.734 176.300 -0.022 0.000 1.175 188 M CA -0.775 54.522 55.300 -0.004 0.000 0.890 188 M CB 2.638 35.239 32.600 0.002 0.000 1.710 188 M HN 0.393 nan 8.290 nan 0.000 0.453 189 T N 3.616 118.143 114.554 -0.044 0.000 2.771 189 T HA 0.652 5.002 4.350 0.001 0.000 0.281 189 T C -0.601 174.052 174.700 -0.078 0.000 0.982 189 T CA -0.504 61.562 62.100 -0.057 0.000 0.978 189 T CB 0.760 69.588 68.868 -0.067 0.000 0.930 189 T HN 0.322 nan 8.240 nan 0.000 0.447 190 I N 2.899 123.428 120.570 -0.068 0.000 2.465 190 I HA 0.452 4.622 4.170 0.001 0.000 0.291 190 I C 0.165 176.235 176.117 -0.078 0.000 1.014 190 I CA -0.897 60.357 61.300 -0.076 0.000 1.093 190 I CB 2.003 39.977 38.000 -0.043 0.000 1.267 190 I HN 0.517 nan 8.210 nan 0.000 0.431 191 R N 4.225 124.663 120.500 -0.104 0.000 2.255 191 R HA 0.293 4.634 4.340 0.001 0.000 0.326 191 R C -0.877 175.386 176.300 -0.062 0.000 0.986 191 R CA -0.598 55.448 56.100 -0.089 0.000 0.847 191 R CB 0.812 31.040 30.300 -0.119 0.000 1.111 191 R HN 0.458 nan 8.270 nan 0.000 0.452 192 D N 3.857 124.236 120.400 -0.036 0.000 2.458 192 D HA -0.007 4.633 4.640 0.001 0.000 0.243 192 D C 0.038 176.339 176.300 0.002 0.000 1.146 192 D CA 0.302 54.297 54.000 -0.008 0.000 0.877 192 D CB 0.611 41.411 40.800 0.000 0.000 1.176 192 D HN 0.464 nan 8.370 nan 0.000 0.461 193 R N 3.000 123.520 120.500 0.033 0.000 2.902 193 R HA -0.157 4.183 4.340 0.001 0.000 0.154 193 R C -1.401 174.918 176.300 0.032 0.000 0.422 193 R CA -0.325 55.812 56.100 0.063 0.000 0.570 193 R CB -0.350 29.993 30.300 0.072 0.000 1.534 193 R HN 0.422 nan 8.270 nan 0.000 0.500 194 P HA -0.158 nan 4.420 nan 0.000 0.222 194 P C 0.540 177.693 177.300 -0.246 0.000 1.147 194 P CA 1.263 64.254 63.100 -0.181 0.000 0.790 194 P CB 0.109 31.625 31.700 -0.308 0.000 0.780 195 F N -0.075 119.910 119.950 0.057 0.000 2.797 195 F HA 0.161 4.688 4.527 0.001 0.000 0.302 195 F C 1.337 177.167 175.800 0.050 0.000 1.130 195 F CA -0.354 57.677 58.000 0.052 0.000 1.387 195 F CB -0.545 38.480 39.000 0.041 0.000 1.107 195 F HN -0.076 nan 8.300 nan 0.000 0.577 196 E N 1.731 122.033 120.200 0.170 0.000 2.360 196 E HA 0.254 4.605 4.350 0.001 0.000 0.269 196 E C -0.061 176.607 176.600 0.114 0.000 1.022 196 E CA -0.015 56.465 56.400 0.134 0.000 0.887 196 E CB 0.636 30.394 29.700 0.098 0.000 0.990 196 E HN 0.232 nan 8.360 nan 0.000 0.426 197 R N 1.896 122.465 120.500 0.115 0.000 2.808 197 R HA 0.426 4.766 4.340 0.001 0.000 0.272 197 R C -1.118 175.224 176.300 0.070 0.000 0.995 197 R CA -0.847 55.305 56.100 0.087 0.000 0.917 197 R CB 2.325 32.681 30.300 0.094 0.000 1.217 197 R HN 0.400 nan 8.270 nan 0.000 0.471 198 T N 2.113 116.697 114.554 0.050 0.000 2.829 198 T HA 0.552 4.902 4.350 0.001 0.000 0.280 198 T C -0.561 174.156 174.700 0.029 0.000 0.999 198 T CA -0.535 61.590 62.100 0.041 0.000 0.983 198 T CB 0.994 69.885 68.868 0.039 0.000 0.968 198 T HN 0.200 nan 8.240 nan 0.000 0.446 199 I N 2.763 123.347 120.570 0.024 0.000 2.533 199 I HA 0.363 4.533 4.170 0.001 0.000 0.290 199 I C -0.086 176.053 176.117 0.037 0.000 1.056 199 I CA -0.586 60.725 61.300 0.018 0.000 1.057 199 I CB 2.280 40.273 38.000 -0.012 0.000 1.240 199 I HN 0.559 nan 8.210 nan 0.000 0.423 200 T N 7.305 121.890 114.554 0.052 0.000 2.797 200 T HA 0.708 5.059 4.350 0.001 0.000 0.279 200 T C -0.042 174.732 174.700 0.124 0.000 0.991 200 T CA -0.418 61.732 62.100 0.082 0.000 0.979 200 T CB 1.548 70.468 68.868 0.087 0.000 0.943 200 T HN 0.386 nan 8.240 nan 0.000 0.444 201 M N 1.924 121.617 119.600 0.155 0.000 2.690 201 M HA 0.509 4.989 4.480 0.001 0.000 0.302 201 M C -1.155 175.324 176.300 0.298 0.000 1.234 201 M CA -0.922 54.501 55.300 0.206 0.000 0.853 201 M CB 2.069 34.767 32.600 0.164 0.000 1.748 201 M HN 0.537 nan 8.290 nan 0.000 0.469 202 H N 0.480 119.572 119.070 0.037 0.000 2.529 202 H HA 0.402 4.959 4.556 0.001 0.000 0.348 202 H C -1.026 174.317 175.328 0.025 0.000 1.079 202 H CA -0.785 55.278 56.048 0.024 0.000 1.198 202 H CB 1.156 30.929 29.762 0.018 0.000 1.521 202 H HN 0.363 nan 8.280 nan 0.000 0.514 203 K N 2.326 122.778 120.400 0.087 0.000 2.436 203 K HA 0.028 4.349 4.320 0.001 0.000 0.275 203 K C 0.218 176.856 176.600 0.063 0.000 0.999 203 K CA -0.035 56.280 56.287 0.047 0.000 0.980 203 K CB 0.447 32.934 32.500 -0.022 0.000 0.919 203 K HN 0.700 nan 8.250 nan 0.000 0.484 204 D N 0.310 120.743 120.400 0.056 0.000 2.469 204 D HA -0.036 4.604 4.640 0.001 0.000 0.278 204 D C 0.962 177.277 176.300 0.025 0.000 1.231 204 D CA -0.323 53.708 54.000 0.053 0.000 1.075 204 D CB 0.078 40.917 40.800 0.066 0.000 1.121 204 D HN 0.356 nan 8.370 nan 0.000 0.571 205 S N -1.769 113.947 115.700 0.027 0.000 2.419 205 S HA -0.186 4.285 4.470 0.001 0.000 0.233 205 S C 1.742 176.341 174.600 -0.003 0.000 1.016 205 S CA 1.490 59.697 58.200 0.012 0.000 0.974 205 S CB -1.436 61.774 63.200 0.016 0.000 0.786 205 S HN 0.734 nan 8.310 nan 0.000 0.492 206 T N -2.512 112.051 114.554 0.016 0.000 3.129 206 T HA 0.458 4.809 4.350 0.001 0.000 0.251 206 T C 1.475 176.052 174.700 -0.205 0.000 1.117 206 T CA 0.591 62.690 62.100 -0.001 0.000 1.034 206 T CB -0.490 68.478 68.868 0.166 0.000 0.968 206 T HN 1.266 nan 8.240 nan 0.000 0.526 207 G N 0.873 109.562 108.800 -0.185 0.000 2.136 207 G HA2 -0.211 3.750 3.960 0.001 0.000 0.242 207 G HA3 -0.211 3.750 3.960 0.001 0.000 0.242 207 G C -0.257 174.407 174.900 -0.393 0.000 0.989 207 G CA 0.139 45.070 45.100 -0.281 0.000 0.682 207 G HN 0.785 nan 8.290 nan 0.000 0.522 208 H N -1.433 117.615 119.070 -0.038 0.000 2.492 208 H HA 0.517 5.073 4.556 0.001 0.000 0.345 208 H C 1.361 176.671 175.328 -0.029 0.000 1.136 208 H CA -0.367 55.644 56.048 -0.061 0.000 1.202 208 H CB 2.018 31.740 29.762 -0.067 0.000 1.524 208 H HN 0.379 nan 8.280 nan 0.000 0.506 209 V N 0.217 120.182 119.914 0.086 0.000 2.878 209 V HA 0.352 4.473 4.120 0.001 0.000 0.250 209 V C 1.199 177.381 176.094 0.146 0.000 1.075 209 V CA 0.870 63.239 62.300 0.114 0.000 1.096 209 V CB -0.168 31.745 31.823 0.150 0.000 0.724 209 V HN 1.051 nan 8.190 nan 0.000 0.467 210 G N 0.633 109.487 108.800 0.091 0.000 2.247 210 G HA2 -0.023 3.937 3.960 0.001 0.000 0.111 210 G HA3 -0.023 3.937 3.960 0.001 0.000 0.111 210 G C -0.521 174.502 174.900 0.205 0.000 1.045 210 G CA -0.175 44.989 45.100 0.107 0.000 0.715 210 G HN 1.473 nan 8.290 nan 0.000 0.485 211 F N -1.099 118.870 119.950 0.032 0.000 2.645 211 F HA 0.850 5.378 4.527 0.000 0.000 0.310 211 F C -0.685 175.153 175.800 0.063 0.000 1.102 211 F CA -2.300 55.726 58.000 0.043 0.000 0.952 211 F CB 0.939 39.976 39.000 0.061 0.000 1.326 211 F HN -0.027 nan 8.300 nan 0.000 0.456 212 I N 2.819 123.549 120.570 0.267 0.000 2.396 212 I HA 0.422 4.593 4.170 0.001 0.000 0.292 212 I C -0.898 175.465 176.117 0.410 0.000 0.999 212 I CA -0.570 60.849 61.300 0.198 0.000 1.310 212 I CB 1.073 39.139 38.000 0.111 0.000 1.404 212 I HN 0.743 nan 8.210 nan 0.000 0.496 213 F N 6.237 126.270 119.950 0.138 0.000 2.565 213 F HA 0.622 5.149 4.527 0.001 0.000 0.313 213 F C -0.620 175.232 175.800 0.087 0.000 1.091 213 F CA -0.653 57.458 58.000 0.185 0.000 0.915 213 F CB 1.669 40.803 39.000 0.224 0.000 1.208 213 F HN 0.472 nan 8.300 nan 0.000 0.453 214 K N 3.722 123.789 120.400 -0.556 0.000 2.557 214 K HA 0.309 4.630 4.320 0.001 0.000 0.261 214 K C -0.945 175.318 176.600 -0.561 0.000 0.932 214 K CA -0.640 55.403 56.287 -0.407 0.000 0.829 214 K CB 1.270 33.673 32.500 -0.161 0.000 1.358 214 K HN 0.699 nan 8.250 nan 0.000 0.430 215 N N 1.905 120.394 118.700 -0.352 0.000 2.714 215 N HA -0.213 4.527 4.740 0.001 0.000 0.252 215 N C 0.448 175.761 175.510 -0.329 0.000 1.014 215 N CA 1.820 54.723 53.050 -0.245 0.000 0.735 215 N CB -1.307 37.082 38.487 -0.164 0.000 0.924 215 N HN 1.062 nan 8.380 nan 0.000 0.540 216 G N -1.565 106.933 108.800 -0.503 0.000 2.179 216 G HA2 -0.361 3.600 3.960 0.001 0.000 0.260 216 G HA3 -0.361 3.600 3.960 0.001 0.000 0.260 216 G C 0.037 174.780 174.900 -0.262 0.000 0.977 216 G CA 0.860 45.862 45.100 -0.163 0.000 0.641 216 G HN 0.690 nan 8.290 nan 0.000 0.533 217 K N 0.022 119.993 120.400 -0.714 0.000 2.371 217 K HA 0.708 5.028 4.320 0.001 0.000 0.251 217 K C 0.068 176.536 176.600 -0.220 0.000 0.934 217 K CA -1.145 54.970 56.287 -0.287 0.000 0.798 217 K CB 1.154 33.529 32.500 -0.207 0.000 1.204 217 K HN 0.113 nan 8.250 nan 0.000 0.427 218 I N 3.533 124.142 120.570 0.065 0.000 2.471 218 I HA 0.035 4.206 4.170 0.001 0.000 0.286 218 I C 1.240 177.392 176.117 0.057 0.000 1.079 218 I CA 0.132 61.512 61.300 0.133 0.000 1.398 218 I CB 1.336 39.295 38.000 -0.069 0.000 1.403 218 I HN 0.852 nan 8.210 nan 0.000 0.530 219 T N -0.330 114.283 114.554 0.098 0.000 2.964 219 T HA 0.246 4.597 4.350 0.001 0.000 0.249 219 T C 0.621 175.352 174.700 0.053 0.000 1.000 219 T CA -0.125 62.000 62.100 0.042 0.000 0.992 219 T CB 0.429 69.305 68.868 0.013 0.000 1.087 219 T HN 0.423 nan 8.240 nan 0.000 0.489 220 S N 0.699 116.459 115.700 0.100 0.000 2.564 220 S HA 0.718 5.188 4.470 0.001 0.000 0.274 220 S C -1.561 173.113 174.600 0.123 0.000 1.124 220 S CA -0.828 57.421 58.200 0.081 0.000 0.869 220 S CB 1.621 64.859 63.200 0.063 0.000 1.105 220 S HN 0.260 nan 8.310 nan 0.000 0.472 221 I N 2.485 123.103 120.570 0.081 0.000 2.378 221 I HA 0.406 4.576 4.170 0.001 0.000 0.291 221 I C -0.203 175.954 176.117 0.068 0.000 0.992 221 I CA -0.785 60.572 61.300 0.095 0.000 1.154 221 I CB 1.352 39.379 38.000 0.045 0.000 1.315 221 I HN 0.297 nan 8.210 nan 0.000 0.448 222 V N 6.524 126.485 119.914 0.077 0.000 2.530 222 V HA 0.162 4.282 4.120 0.001 0.000 0.282 222 V C 0.846 176.958 176.094 0.030 0.000 1.048 222 V CA -0.869 61.453 62.300 0.036 0.000 0.997 222 V CB 0.707 32.539 31.823 0.014 0.000 0.987 222 V HN 0.619 nan 8.190 nan 0.000 0.477 223 K N 3.691 124.101 120.400 0.016 0.000 2.484 223 K HA 0.016 4.336 4.320 0.001 0.000 0.280 223 K C 0.339 176.948 176.600 0.014 0.000 1.013 223 K CA 0.340 56.634 56.287 0.013 0.000 1.029 223 K CB 0.004 32.508 32.500 0.007 0.000 0.902 223 K HN 0.780 nan 8.250 nan 0.000 0.481 224 D N 0.493 120.901 120.400 0.015 0.000 2.983 224 D HA -0.166 4.474 4.640 0.001 0.000 0.225 224 D C 0.060 176.373 176.300 0.021 0.000 1.174 224 D CA 1.409 55.418 54.000 0.014 0.000 0.831 224 D CB -1.382 39.424 40.800 0.009 0.000 1.104 224 D HN 0.635 nan 8.370 nan 0.000 0.421 225 S N -1.785 113.935 115.700 0.032 0.000 2.655 225 S HA 0.439 4.910 4.470 0.001 0.000 0.265 225 S C 1.480 176.110 174.600 0.050 0.000 1.240 225 S CA 0.171 58.401 58.200 0.048 0.000 0.986 225 S CB 2.198 65.438 63.200 0.067 0.000 0.985 225 S HN 0.031 nan 8.310 nan 0.000 0.562 226 S N 0.601 116.341 115.700 0.066 0.000 2.382 226 S HA -0.094 4.376 4.470 0.001 0.000 0.228 226 S C 2.098 176.742 174.600 0.073 0.000 1.027 226 S CA 1.309 59.546 58.200 0.063 0.000 0.991 226 S CB -1.330 61.927 63.200 0.096 0.000 0.823 226 S HN 0.956 nan 8.310 nan 0.000 0.469 227 A N 1.511 124.399 122.820 0.113 0.000 1.892 227 A HA 0.052 4.372 4.320 0.001 0.000 0.218 227 A C 2.486 180.099 177.584 0.048 0.000 1.188 227 A CA 2.124 54.224 52.037 0.107 0.000 0.631 227 A CB -1.498 17.627 19.000 0.208 0.000 0.822 227 A HN 0.782 nan 8.150 nan 0.000 0.447 228 A N -0.338 122.510 122.820 0.047 0.000 1.877 228 A HA -0.187 4.134 4.320 0.001 0.000 0.216 228 A C 2.245 179.834 177.584 0.008 0.000 1.186 228 A CA 1.607 53.657 52.037 0.021 0.000 0.620 228 A CB -0.522 18.491 19.000 0.022 0.000 0.822 228 A HN 0.559 nan 8.150 nan 0.000 0.443 229 R N -0.293 120.213 120.500 0.009 0.000 2.105 229 R HA -0.076 4.264 4.340 0.001 0.000 0.239 229 R C 1.259 177.555 176.300 -0.007 0.000 1.135 229 R CA 1.378 57.476 56.100 -0.003 0.000 0.967 229 R CB -0.333 29.960 30.300 -0.011 0.000 0.861 229 R HN 0.530 nan 8.270 nan 0.000 0.442 230 N N -0.163 118.536 118.700 -0.001 0.000 2.398 230 N HA -0.015 4.726 4.740 0.001 0.000 0.188 230 N C 0.601 176.100 175.510 -0.019 0.000 1.122 230 N CA 0.922 53.969 53.050 -0.005 0.000 0.866 230 N CB 0.939 39.431 38.487 0.009 0.000 0.970 230 N HN 0.378 nan 8.380 nan 0.000 0.462 231 G N 1.604 110.389 108.800 -0.025 0.000 2.198 231 G HA2 -0.268 3.692 3.960 0.001 0.000 0.257 231 G HA3 -0.268 3.692 3.960 0.001 0.000 0.257 231 G C -0.054 174.797 174.900 -0.081 0.000 1.042 231 G CA -0.104 44.970 45.100 -0.043 0.000 0.791 231 G HN 0.301 nan 8.290 nan 0.000 0.502 232 L N 0.021 121.192 121.223 -0.086 0.000 2.485 232 L HA 0.571 4.912 4.340 0.001 0.000 0.275 232 L C 0.635 177.388 176.870 -0.196 0.000 1.207 232 L CA 0.264 55.010 54.840 -0.157 0.000 0.855 232 L CB 0.454 42.416 42.059 -0.162 0.000 1.114 232 L HN 0.237 nan 8.230 nan 0.000 0.485 233 L N 3.659 124.685 121.223 -0.329 0.000 2.330 233 L HA 0.562 4.902 4.340 0.001 0.000 0.271 233 L C 0.540 177.237 176.870 -0.289 0.000 1.013 233 L CA -0.861 53.765 54.840 -0.357 0.000 0.816 233 L CB 1.783 43.484 42.059 -0.597 0.000 1.287 233 L HN 0.745 nan 8.230 nan 0.000 0.435 234 T N -2.380 112.100 114.554 -0.123 0.000 2.810 234 T HA 0.265 4.615 4.350 0.001 0.000 0.277 234 T C 0.271 175.021 174.700 0.083 0.000 0.973 234 T CA -0.500 61.585 62.100 -0.025 0.000 0.949 234 T CB 0.872 69.733 68.868 -0.012 0.000 1.075 234 T HN 0.604 nan 8.240 nan 0.000 0.537 235 E N -0.512 119.713 120.200 0.042 0.000 2.360 235 E HA -0.182 4.169 4.350 0.001 0.000 0.238 235 E C -0.968 175.637 176.600 0.007 0.000 1.186 235 E CA 0.904 57.302 56.400 -0.003 0.000 0.719 235 E CB -2.120 27.546 29.700 -0.058 0.000 1.236 235 E HN 0.748 nan 8.360 nan 0.000 0.386 236 H N -0.442 118.558 119.070 -0.116 0.000 2.600 236 H HA 0.451 5.007 4.556 0.000 0.000 0.357 236 H C 0.078 175.388 175.328 -0.031 0.000 1.106 236 H CA -0.923 55.069 56.048 -0.095 0.000 1.193 236 H CB 1.015 30.722 29.762 -0.092 0.000 1.594 236 H HN -0.021 nan 8.280 nan 0.000 0.526 237 N N 2.250 120.995 118.700 0.074 0.000 2.524 237 N HA 0.249 4.990 4.740 0.001 0.000 0.283 237 N C -0.203 175.419 175.510 0.187 0.000 1.142 237 N CA -0.262 52.868 53.050 0.134 0.000 0.984 237 N CB 1.396 39.985 38.487 0.171 0.000 1.155 237 N HN 0.468 nan 8.380 nan 0.000 0.467 238 I N 1.170 121.882 120.570 0.237 0.000 2.342 238 I HA 0.139 4.309 4.170 0.001 0.000 0.291 238 I C 0.865 177.089 176.117 0.178 0.000 1.010 238 I CA -0.543 60.875 61.300 0.196 0.000 1.308 238 I CB 0.929 39.050 38.000 0.201 0.000 1.400 238 I HN 0.511 nan 8.210 nan 0.000 0.488 239 C N 3.860 123.256 119.300 0.159 0.000 2.520 239 C HA 0.179 4.640 4.460 0.001 0.000 0.291 239 C C 0.826 175.885 174.990 0.115 0.000 1.364 239 C CA 0.108 59.225 59.018 0.164 0.000 1.781 239 C CB -0.521 27.332 27.740 0.189 0.000 2.171 239 C HN 0.730 nan 8.230 nan 0.000 0.516 240 E N -0.526 119.729 120.200 0.092 0.000 2.356 240 E HA 0.625 4.976 4.350 0.001 0.000 0.275 240 E C -1.410 175.220 176.600 0.049 0.000 0.904 240 E CA -0.186 56.253 56.400 0.065 0.000 0.757 240 E CB 1.961 31.697 29.700 0.061 0.000 1.232 240 E HN 0.208 nan 8.360 nan 0.000 0.442 241 I N 2.634 123.223 120.570 0.032 0.000 2.439 241 I HA 0.276 4.447 4.170 0.001 0.000 0.285 241 I C -0.538 175.588 176.117 0.015 0.000 1.021 241 I CA -0.784 60.529 61.300 0.021 0.000 1.091 241 I CB 1.325 39.328 38.000 0.004 0.000 1.242 241 I HN 0.485 nan 8.210 nan 0.000 0.439 242 N N 5.045 123.754 118.700 0.015 0.000 2.727 242 N HA -0.206 4.534 4.740 0.001 0.000 0.249 242 N C 0.932 176.449 175.510 0.011 0.000 1.048 242 N CA 1.445 54.501 53.050 0.008 0.000 0.714 242 N CB -0.913 37.572 38.487 -0.003 0.000 0.959 242 N HN 1.178 nan 8.380 nan 0.000 0.544 243 G N -1.361 107.451 108.800 0.020 0.000 2.199 243 G HA2 -0.340 3.621 3.960 0.001 0.000 0.254 243 G HA3 -0.340 3.621 3.960 0.001 0.000 0.254 243 G C -0.157 174.758 174.900 0.024 0.000 0.982 243 G CA 0.480 45.593 45.100 0.022 0.000 0.632 243 G HN 0.546 nan 8.290 nan 0.000 0.529 244 Q N 0.513 120.326 119.800 0.021 0.000 2.331 244 Q HA 0.418 4.758 4.340 0.001 0.000 0.257 244 Q C 0.027 176.046 176.000 0.031 0.000 0.957 244 Q CA -0.563 55.253 55.803 0.022 0.000 0.923 244 Q CB 1.035 29.781 28.738 0.012 0.000 1.212 244 Q HN 0.404 nan 8.270 nan 0.000 0.443 245 N N 1.392 120.114 118.700 0.038 0.000 2.468 245 N HA 0.011 4.751 4.740 0.001 0.000 0.265 245 N C 0.369 175.905 175.510 0.044 0.000 1.199 245 N CA -0.060 53.020 53.050 0.050 0.000 0.928 245 N CB 0.887 39.408 38.487 0.057 0.000 1.059 245 N HN 0.462 nan 8.380 nan 0.000 0.467 246 V N 1.923 121.868 119.914 0.053 0.000 3.528 246 V HA 0.371 4.491 4.120 0.001 0.000 0.294 246 V C 0.570 176.692 176.094 0.046 0.000 1.404 246 V CA -0.395 61.934 62.300 0.049 0.000 1.065 246 V CB -0.408 31.446 31.823 0.053 0.000 0.904 246 V HN 0.494 nan 8.190 nan 0.000 0.435 247 I N 3.092 123.683 120.570 0.034 0.000 2.668 247 I HA 0.417 4.588 4.170 0.001 0.000 0.285 247 I C 1.659 177.761 176.117 -0.025 0.000 1.168 247 I CA 1.735 63.017 61.300 -0.029 0.000 1.424 247 I CB -0.243 37.740 38.000 -0.027 0.000 1.377 247 I HN 0.555 nan 8.210 nan 0.000 0.560 248 G N 5.666 114.436 108.800 -0.051 0.000 2.225 248 G HA2 -0.236 3.724 3.960 0.001 0.000 0.254 248 G HA3 -0.236 3.724 3.960 0.001 0.000 0.254 248 G C 0.336 175.235 174.900 -0.001 0.000 0.988 248 G CA -0.283 44.800 45.100 -0.027 0.000 0.625 248 G HN 0.474 nan 8.290 nan 0.000 0.527 249 L N 0.862 122.095 121.223 0.016 0.000 2.395 249 L HA 0.383 4.723 4.340 0.001 0.000 0.269 249 L C 1.068 177.965 176.870 0.045 0.000 1.133 249 L CA -0.590 54.268 54.840 0.030 0.000 0.812 249 L CB 0.702 42.783 42.059 0.037 0.000 1.125 249 L HN 0.054 nan 8.230 nan 0.000 0.452 250 K N 1.188 121.613 120.400 0.042 0.000 2.258 250 K HA 0.026 4.347 4.320 0.001 0.000 0.264 250 K C 0.265 176.920 176.600 0.092 0.000 1.007 250 K CA -0.691 55.628 56.287 0.053 0.000 0.941 250 K CB 0.778 33.300 32.500 0.035 0.000 0.966 250 K HN 0.472 nan 8.250 nan 0.000 0.480 251 D N 0.819 121.295 120.400 0.127 0.000 2.158 251 D HA -0.162 4.478 4.640 0.001 0.000 0.197 251 D C 1.820 178.192 176.300 0.120 0.000 0.995 251 D CA 1.755 55.880 54.000 0.207 0.000 0.846 251 D CB -0.156 40.776 40.800 0.220 0.000 0.941 251 D HN 0.560 nan 8.370 nan 0.000 0.456 252 S N 0.235 115.979 115.700 0.072 0.000 2.402 252 S HA -0.175 4.295 4.470 0.001 0.000 0.229 252 S C 1.848 176.462 174.600 0.025 0.000 1.021 252 S CA 0.720 58.945 58.200 0.041 0.000 0.974 252 S CB -0.396 62.822 63.200 0.029 0.000 0.800 252 S HN 0.342 nan 8.310 nan 0.000 0.484 253 Q N 0.714 120.531 119.800 0.029 0.000 2.172 253 Q HA 0.148 4.488 4.340 0.001 0.000 0.200 253 Q C 2.144 178.145 176.000 0.003 0.000 0.964 253 Q CA 1.217 57.029 55.803 0.015 0.000 0.855 253 Q CB -0.417 28.332 28.738 0.020 0.000 0.918 253 Q HN 0.595 nan 8.270 nan 0.000 0.444 254 I N 0.750 121.325 120.570 0.009 0.000 2.353 254 I HA -0.203 3.968 4.170 0.001 0.000 0.248 254 I C 2.416 178.481 176.117 -0.086 0.000 1.119 254 I CA 0.755 62.029 61.300 -0.043 0.000 1.417 254 I CB -0.348 37.619 38.000 -0.056 0.000 1.078 254 I HN 0.122 nan 8.210 nan 0.000 0.421 255 A N 0.704 123.491 122.820 -0.055 0.000 1.940 255 A HA -0.242 4.078 4.320 0.001 0.000 0.219 255 A C 1.923 179.476 177.584 -0.051 0.000 1.176 255 A CA 2.111 54.112 52.037 -0.060 0.000 0.631 255 A CB -0.549 18.440 19.000 -0.018 0.000 0.814 255 A HN 0.347 nan 8.150 nan 0.000 0.446 256 D N -0.030 120.350 120.400 -0.033 0.000 2.117 256 D HA -0.086 4.554 4.640 0.001 0.000 0.198 256 D C 1.858 178.136 176.300 -0.037 0.000 0.982 256 D CA 1.045 55.027 54.000 -0.030 0.000 0.828 256 D CB -0.375 40.414 40.800 -0.018 0.000 0.967 256 D HN 0.525 nan 8.370 nan 0.000 0.464 257 I N 0.607 121.154 120.570 -0.037 0.000 2.163 257 I HA -0.263 3.907 4.170 0.001 0.000 0.243 257 I C 2.426 178.513 176.117 -0.050 0.000 1.085 257 I CA 0.829 62.107 61.300 -0.037 0.000 1.347 257 I CB -0.155 37.825 38.000 -0.032 0.000 1.044 257 I HN -0.026 nan 8.210 nan 0.000 0.408 258 L N -0.233 120.948 121.223 -0.070 0.000 2.027 258 L HA -0.199 4.142 4.340 0.001 0.000 0.206 258 L C 2.709 179.531 176.870 -0.081 0.000 1.074 258 L CA 1.297 56.088 54.840 -0.082 0.000 0.745 258 L CB -0.515 41.470 42.059 -0.123 0.000 0.898 258 L HN 0.184 nan 8.230 nan 0.000 0.433 259 S N -0.618 115.035 115.700 -0.078 0.000 2.370 259 S HA -0.211 4.259 4.470 0.001 0.000 0.226 259 S C 1.959 176.520 174.600 -0.066 0.000 1.033 259 S CA 2.024 60.177 58.200 -0.078 0.000 1.011 259 S CB -0.588 62.574 63.200 -0.062 0.000 0.852 259 S HN 0.660 nan 8.310 nan 0.000 0.457 260 T N -0.565 113.958 114.554 -0.052 0.000 3.088 260 T HA 0.138 4.489 4.350 0.001 0.000 0.259 260 T C 0.907 175.581 174.700 -0.043 0.000 1.122 260 T CA 0.384 62.459 62.100 -0.043 0.000 1.095 260 T CB -0.220 68.629 68.868 -0.032 0.000 0.930 260 T HN 0.199 nan 8.240 nan 0.000 0.508 261 S N 1.005 116.676 115.700 -0.048 0.000 2.558 261 S HA 0.460 4.931 4.470 0.001 0.000 0.288 261 S C 1.152 175.720 174.600 -0.053 0.000 1.318 261 S CA -0.293 57.880 58.200 -0.046 0.000 1.056 261 S CB -0.117 63.056 63.200 -0.045 0.000 0.853 261 S HN 0.681 nan 8.310 nan 0.000 0.505 262 G N 3.157 111.925 108.800 -0.052 0.000 2.661 262 G HA2 0.116 4.076 3.960 0.001 0.000 0.272 262 G HA3 0.116 4.076 3.960 0.001 0.000 0.272 262 G C 1.047 175.901 174.900 -0.078 0.000 1.296 262 G CA 0.157 45.220 45.100 -0.061 0.000 0.998 262 G HN 0.798 nan 8.290 nan 0.000 0.553 263 T N -0.630 113.867 114.554 -0.094 0.000 2.746 263 T HA -0.091 4.259 4.350 0.001 0.000 0.267 263 T C 1.253 175.842 174.700 -0.183 0.000 1.039 263 T CA 0.894 62.926 62.100 -0.114 0.000 1.142 263 T CB -0.109 68.690 68.868 -0.115 0.000 0.866 263 T HN 0.153 nan 8.240 nan 0.000 0.444 264 V N 2.667 122.437 119.914 -0.240 0.000 2.432 264 V HA 0.329 4.449 4.120 0.001 0.000 0.271 264 V C -0.233 175.792 176.094 -0.115 0.000 1.046 264 V CA -0.460 61.665 62.300 -0.292 0.000 0.945 264 V CB 1.258 32.887 31.823 -0.325 0.000 0.992 264 V HN 0.058 nan 8.190 nan 0.000 0.471 265 V N 4.302 124.186 119.914 -0.051 0.000 2.409 265 V HA 0.383 4.504 4.120 0.001 0.000 0.290 265 V C 0.096 176.209 176.094 0.031 0.000 1.017 265 V CA -0.336 61.965 62.300 0.001 0.000 0.841 265 V CB 1.966 33.807 31.823 0.030 0.000 1.003 265 V HN 0.911 nan 8.190 nan 0.000 0.426 266 T N 6.972 121.540 114.554 0.024 0.000 2.758 266 T HA 0.674 5.024 4.350 0.001 0.000 0.285 266 T C -0.174 174.548 174.700 0.037 0.000 0.981 266 T CA -0.122 61.998 62.100 0.034 0.000 0.965 266 T CB 0.741 69.624 68.868 0.025 0.000 0.927 266 T HN 0.655 nan 8.240 nan 0.000 0.448 267 I N 0.772 121.366 120.570 0.041 0.000 2.693 267 I HA 0.817 4.987 4.170 0.001 0.000 0.303 267 I C 0.001 176.143 176.117 0.043 0.000 1.025 267 I CA -0.984 60.340 61.300 0.041 0.000 1.086 267 I CB 2.381 40.403 38.000 0.037 0.000 1.268 267 I HN 0.528 nan 8.210 nan 0.000 0.440 268 T N 4.108 118.696 114.554 0.057 0.000 2.824 268 T HA 0.767 5.117 4.350 0.001 0.000 0.280 268 T C -0.249 174.506 174.700 0.093 0.000 0.995 268 T CA -0.612 61.532 62.100 0.073 0.000 1.009 268 T CB 1.496 70.412 68.868 0.079 0.000 0.955 268 T HN 0.755 nan 8.240 nan 0.000 0.452 269 I N -0.445 120.190 120.570 0.109 0.000 3.042 269 I HA 0.792 4.963 4.170 0.001 0.000 0.310 269 I C -1.198 175.026 176.117 0.179 0.000 1.117 269 I CA -1.869 59.521 61.300 0.149 0.000 1.003 269 I CB 2.543 40.629 38.000 0.145 0.000 1.228 269 I HN 0.590 nan 8.210 nan 0.000 0.443 270 M N 3.258 122.949 119.600 0.152 0.000 2.433 270 M HA 0.471 4.951 4.480 0.001 0.000 0.290 270 M C -2.819 173.289 176.300 -0.319 0.000 1.173 270 M CA -1.662 53.660 55.300 0.036 0.000 0.905 270 M CB 2.711 35.346 32.600 0.058 0.000 1.692 270 M HN 0.337 nan 8.290 nan 0.000 0.462 271 P HA 0.043 nan 4.420 nan 0.000 0.266 271 P C -0.669 176.159 177.300 -0.788 0.000 1.195 271 P CA -0.060 62.304 63.100 -1.227 0.000 0.768 271 P CB 0.402 31.388 31.700 -1.190 0.000 0.838 272 A N 3.944 126.373 122.820 -0.652 0.000 3.056 272 A HA 0.328 4.648 4.320 0.001 0.000 0.274 272 A C 0.030 177.387 177.584 -0.377 0.000 1.661 272 A CA -0.348 51.484 52.037 -0.340 0.000 1.363 272 A CB -1.446 17.436 19.000 -0.197 0.000 1.139 272 A HN 0.305 nan 8.150 nan 0.000 0.598 273 F N 0.000 119.763 119.950 -0.311 0.000 2.286 273 F HA 0.000 4.527 4.527 0.000 0.000 0.279 273 F CA 0.000 57.807 58.000 -0.321 0.000 1.383 273 F CB 0.000 38.675 39.000 -0.541 0.000 1.145 273 F HN 0.000 nan 8.300 nan 0.000 0.574