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 2b7j_1_C DATA FIRST_RESID 111 DATA SEQUENCE GKPSLGGPFH LEDMYGNEFT EKNLLGKFSI IYFGFSNcPD IcPDELDKLG DATA SEQUENCE LWLNTLSSKY GITLQPLFIT CDPARDSPAV LKEYLSDFHP SILGLTGTFD DATA SEQUENCE EVKNACKKYR VYXXXXXXXX XXXXXXVDHS IFFYLMDPEG QFVDALGRNY DATA SEQUENCE DEKTGVDKIV EHVKSYVPAE QR 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 111 G HA2 0.000 nan 3.960 nan 0.000 0.244 111 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 111 G C 0.000 174.946 174.900 0.076 0.000 0.946 111 G CA 0.000 45.134 45.100 0.057 0.000 0.502 112 K N 2.201 122.666 120.400 0.108 0.000 2.489 112 K HA 0.325 4.645 4.320 0.001 0.000 0.278 112 K C -1.711 174.970 176.600 0.136 0.000 1.000 112 K CA -0.769 55.627 56.287 0.182 0.000 1.012 112 K CB 0.693 33.360 32.500 0.277 0.000 0.903 112 K HN 0.258 nan 8.250 nan 0.000 0.485 113 P HA -0.049 nan 4.420 nan 0.000 0.271 113 P C -0.372 176.894 177.300 -0.057 0.000 1.233 113 P CA -0.423 62.664 63.100 -0.023 0.000 0.789 113 P CB 0.463 32.108 31.700 -0.092 0.000 0.951 114 S N 0.496 116.148 115.700 -0.081 0.000 3.544 114 S HA 0.178 4.649 4.470 0.001 0.000 0.227 114 S C 0.842 175.324 174.600 -0.198 0.000 1.387 114 S CA -0.645 57.501 58.200 -0.090 0.000 1.182 114 S CB -1.252 61.910 63.200 -0.063 0.000 1.243 114 S HN 0.276 nan 8.310 nan 0.000 0.467 115 L N 1.677 122.696 121.223 -0.340 0.000 2.473 115 L HA 0.517 4.857 4.340 0.001 0.000 0.268 115 L C 1.275 177.832 176.870 -0.522 0.000 1.215 115 L CA 0.694 55.198 54.840 -0.559 0.000 0.823 115 L CB -0.364 41.105 42.059 -0.984 0.000 1.099 115 L HN 0.758 nan 8.230 nan 0.000 0.483 116 G N 0.577 108.835 108.800 -0.902 0.000 2.757 116 G HA2 0.303 4.264 3.960 0.001 0.000 0.638 116 G HA3 0.303 4.264 3.960 0.001 0.000 0.638 116 G C -0.273 174.426 174.900 -0.336 0.000 1.344 116 G CA -0.392 44.205 45.100 -0.838 0.000 0.855 116 G HN 1.359 nan 8.290 nan 0.000 0.537 117 G N -1.245 107.514 108.800 -0.068 0.000 2.368 117 G HA2 0.649 4.610 3.960 0.001 0.000 0.302 117 G HA3 0.649 4.610 3.960 0.001 0.000 0.302 117 G C -3.196 171.796 174.900 0.153 0.000 1.329 117 G CA 0.306 45.420 45.100 0.023 0.000 0.935 117 G HN 1.241 nan 8.290 nan 0.000 0.590 118 P HA 0.531 nan 4.420 nan 0.000 0.271 118 P C -0.952 176.443 177.300 0.159 0.000 1.216 118 P CA 0.243 63.352 63.100 0.014 0.000 0.771 118 P CB 0.395 32.091 31.700 -0.008 0.000 0.864 119 F N -0.540 119.475 119.950 0.109 0.000 2.668 119 F HA 0.584 5.111 4.527 0.001 0.000 0.309 119 F C -1.487 174.412 175.800 0.164 0.000 1.117 119 F CA -1.342 56.745 58.000 0.144 0.000 0.951 119 F CB 1.447 40.552 39.000 0.175 0.000 1.323 119 F HN 0.359 nan 8.300 nan 0.000 0.451 120 H N 2.422 121.678 119.070 0.311 0.000 2.970 120 H HA 0.775 5.331 4.556 0.001 0.000 0.315 120 H C -1.514 173.971 175.328 0.262 0.000 0.992 120 H CA -0.397 55.773 56.048 0.202 0.000 1.363 120 H CB 0.931 30.752 29.762 0.097 0.000 1.532 120 H HN 0.749 nan 8.280 nan 0.000 0.514 121 L N 2.567 124.032 121.223 0.403 0.000 2.177 121 L HA 0.558 4.899 4.340 0.001 0.000 0.255 121 L C -0.677 176.345 176.870 0.253 0.000 1.065 121 L CA -1.134 53.893 54.840 0.311 0.000 0.982 121 L CB 1.962 44.166 42.059 0.241 0.000 1.559 121 L HN 0.630 nan 8.230 nan 0.000 0.492 122 E N -0.647 119.657 120.200 0.173 0.000 2.356 122 E HA 0.388 4.739 4.350 0.001 0.000 0.275 122 E C -2.019 174.625 176.600 0.074 0.000 0.904 122 E CA -0.935 55.555 56.400 0.151 0.000 0.757 122 E CB 2.182 31.961 29.700 0.132 0.000 1.232 122 E HN 0.524 nan 8.360 nan 0.000 0.442 123 D N 1.841 122.294 120.400 0.088 0.000 2.423 123 D HA 0.052 4.692 4.640 0.001 0.000 0.255 123 D C 1.430 177.707 176.300 -0.037 0.000 1.174 123 D CA -0.690 53.311 54.000 0.001 0.000 1.008 123 D CB 0.468 41.312 40.800 0.072 0.000 1.101 123 D HN 0.693 nan 8.370 nan 0.000 0.516 124 M N -1.528 117.963 119.600 -0.182 0.000 2.706 124 M HA -0.036 4.444 4.480 0.001 0.000 0.251 124 M C -0.128 175.956 176.300 -0.359 0.000 1.070 124 M CA 1.121 56.246 55.300 -0.292 0.000 1.073 124 M CB -0.712 31.654 32.600 -0.389 0.000 1.449 124 M HN 0.397 nan 8.290 nan 0.000 0.531 125 Y N -0.067 120.267 120.300 0.057 0.000 2.500 125 Y HA 0.468 5.019 4.550 0.001 0.000 0.246 125 Y C 1.660 177.596 175.900 0.060 0.000 1.146 125 Y CA 0.024 58.158 58.100 0.057 0.000 1.230 125 Y CB 0.844 39.339 38.460 0.058 0.000 1.214 125 Y HN 0.483 nan 8.280 nan 0.000 0.526 126 G N 0.267 109.169 108.800 0.170 0.000 2.199 126 G HA2 -0.283 3.677 3.960 0.001 0.000 0.254 126 G HA3 -0.283 3.677 3.960 0.001 0.000 0.254 126 G C 0.018 175.007 174.900 0.148 0.000 0.982 126 G CA -0.180 45.003 45.100 0.139 0.000 0.632 126 G HN 0.291 nan 8.290 nan 0.000 0.529 127 N N 1.314 120.123 118.700 0.181 0.000 2.479 127 N HA 0.267 5.008 4.740 0.001 0.000 0.257 127 N C 0.359 175.970 175.510 0.168 0.000 1.232 127 N CA 0.153 53.301 53.050 0.163 0.000 0.920 127 N CB 0.835 39.432 38.487 0.182 0.000 1.105 127 N HN 0.683 nan 8.380 nan 0.000 0.444 128 E N 1.132 121.407 120.200 0.125 0.000 2.384 128 E HA 0.093 4.444 4.350 0.001 0.000 0.266 128 E C -1.314 175.354 176.600 0.114 0.000 1.012 128 E CA 0.048 56.502 56.400 0.090 0.000 0.901 128 E CB 0.438 30.149 29.700 0.018 0.000 0.967 128 E HN 0.408 nan 8.360 nan 0.000 0.435 129 F N 3.786 123.698 119.950 -0.063 0.000 2.653 129 F HA 0.274 4.801 4.527 0.001 0.000 0.327 129 F C -0.622 175.122 175.800 -0.093 0.000 1.195 129 F CA -0.315 57.666 58.000 -0.031 0.000 0.993 129 F CB 1.525 40.567 39.000 0.070 0.000 1.259 129 F HN 0.526 nan 8.300 nan 0.000 0.478 130 T N 0.767 115.075 114.554 -0.410 0.000 2.773 130 T HA 0.255 4.606 4.350 0.001 0.000 0.278 130 T C 0.768 174.946 174.700 -0.870 0.000 1.011 130 T CA -0.327 61.424 62.100 -0.581 0.000 1.014 130 T CB 1.438 69.989 68.868 -0.528 0.000 1.293 130 T HN 0.590 nan 8.240 nan 0.000 0.554 131 E N 0.631 120.107 120.200 -1.208 0.000 2.401 131 E HA -0.161 4.190 4.350 0.001 0.000 0.199 131 E C 1.222 177.604 176.600 -0.364 0.000 1.023 131 E CA 1.096 57.038 56.400 -0.763 0.000 0.859 131 E CB -0.346 29.032 29.700 -0.536 0.000 0.780 131 E HN 0.769 nan 8.360 nan 0.000 0.523 132 K N 0.349 120.517 120.400 -0.386 0.000 2.296 132 K HA 0.020 4.340 4.320 0.001 0.000 0.200 132 K C 1.408 177.829 176.600 -0.298 0.000 1.048 132 K CA 0.976 57.101 56.287 -0.270 0.000 0.966 132 K CB -0.057 32.303 32.500 -0.234 0.000 0.754 132 K HN 0.100 nan 8.250 nan 0.000 0.466 133 N N 0.714 119.116 118.700 -0.497 0.000 2.550 133 N HA -0.034 4.707 4.740 0.001 0.000 0.186 133 N C 1.006 176.347 175.510 -0.282 0.000 1.110 133 N CA 0.566 53.257 53.050 -0.598 0.000 0.912 133 N CB 0.097 37.633 38.487 -1.585 0.000 0.968 133 N HN 0.101 nan 8.380 nan 0.000 0.448 134 L N -0.010 121.130 121.223 -0.138 0.000 2.558 134 L HA 0.160 4.501 4.340 0.001 0.000 0.225 134 L C 0.067 176.916 176.870 -0.034 0.000 1.128 134 L CA 0.018 54.876 54.840 0.031 0.000 0.868 134 L CB -0.119 42.018 42.059 0.131 0.000 1.006 134 L HN 0.123 nan 8.230 nan 0.000 0.454 135 L N 0.473 121.648 121.223 -0.079 0.000 2.410 135 L HA 0.266 4.607 4.340 0.001 0.000 0.273 135 L C 1.254 178.079 176.870 -0.075 0.000 1.152 135 L CA 0.510 55.301 54.840 -0.082 0.000 0.855 135 L CB 0.587 42.597 42.059 -0.081 0.000 1.129 135 L HN 0.298 nan 8.230 nan 0.000 0.463 136 G N 1.792 110.537 108.800 -0.092 0.000 2.195 136 G HA2 -0.192 3.768 3.960 0.001 0.000 0.224 136 G HA3 -0.192 3.768 3.960 0.001 0.000 0.224 136 G C 0.013 174.861 174.900 -0.087 0.000 0.990 136 G CA 0.174 45.232 45.100 -0.070 0.000 0.639 136 G HN 0.633 nan 8.290 nan 0.000 0.514 137 K N -0.746 119.574 120.400 -0.133 0.000 2.533 137 K HA 0.701 5.021 4.320 0.001 0.000 0.284 137 K C -1.469 175.004 176.600 -0.213 0.000 1.025 137 K CA -1.205 55.018 56.287 -0.106 0.000 0.900 137 K CB 0.831 33.346 32.500 0.025 0.000 1.519 137 K HN 0.096 nan 8.250 nan 0.000 0.432 138 F N 1.228 121.144 119.950 -0.058 0.000 2.411 138 F HA 0.328 4.856 4.527 0.001 0.000 0.350 138 F C 0.142 175.948 175.800 0.010 0.000 1.114 138 F CA 0.227 58.190 58.000 -0.061 0.000 1.135 138 F CB 1.744 40.696 39.000 -0.080 0.000 1.120 138 F HN 0.363 nan 8.300 nan 0.000 0.495 139 S N 4.819 120.637 115.700 0.196 0.000 2.503 139 S HA 0.613 5.083 4.470 0.001 0.000 0.301 139 S C -0.857 173.875 174.600 0.220 0.000 1.087 139 S CA -0.664 57.654 58.200 0.196 0.000 1.042 139 S CB 1.792 65.114 63.200 0.202 0.000 1.043 139 S HN 0.560 nan 8.310 nan 0.000 0.489 140 I N 3.630 124.324 120.570 0.206 0.000 2.410 140 I HA 0.514 4.684 4.170 0.001 0.000 0.286 140 I C -1.440 174.843 176.117 0.278 0.000 1.009 140 I CA -0.821 60.633 61.300 0.256 0.000 1.111 140 I CB 0.407 38.532 38.000 0.207 0.000 1.262 140 I HN 0.586 nan 8.210 nan 0.000 0.443 141 I N 7.509 128.276 120.570 0.327 0.000 2.460 141 I HA 0.348 4.518 4.170 0.001 0.000 0.298 141 I C -1.323 175.012 176.117 0.364 0.000 0.989 141 I CA -0.819 60.592 61.300 0.185 0.000 1.173 141 I CB 1.725 39.676 38.000 -0.081 0.000 1.338 141 I HN 0.481 nan 8.210 nan 0.000 0.456 142 Y N 5.855 126.170 120.300 0.026 0.000 2.421 142 Y HA 0.543 5.093 4.550 0.000 0.000 0.339 142 Y C -1.562 174.253 175.900 -0.141 0.000 0.996 142 Y CA -1.215 56.928 58.100 0.072 0.000 1.046 142 Y CB 1.408 39.994 38.460 0.210 0.000 1.226 142 Y HN 0.303 nan 8.280 nan 0.000 0.445 143 F N 3.847 123.382 119.950 -0.691 0.000 2.425 143 F HA 0.818 5.345 4.527 0.000 0.000 0.331 143 F C 0.803 176.141 175.800 -0.770 0.000 1.085 143 F CA 0.426 58.017 58.000 -0.682 0.000 1.028 143 F CB 2.057 40.758 39.000 -0.498 0.000 1.177 143 F HN 0.697 nan 8.300 nan 0.000 0.487 144 G N 1.503 110.140 108.800 -0.271 0.000 2.335 144 G HA2 0.477 4.437 3.960 0.001 0.000 0.291 144 G HA3 0.477 4.437 3.960 0.001 0.000 0.291 144 G C -2.025 173.015 174.900 0.233 0.000 1.261 144 G CA -0.798 44.376 45.100 0.125 0.000 0.871 144 G HN 0.730 nan 8.290 nan 0.000 0.491 145 F N -1.666 118.341 119.950 0.095 0.000 2.654 145 F HA 0.648 5.175 4.527 0.001 0.000 0.308 145 F C 1.165 176.861 175.800 -0.173 0.000 1.108 145 F CA -0.158 57.813 58.000 -0.049 0.000 0.957 145 F CB 1.450 40.387 39.000 -0.105 0.000 1.309 145 F HN 0.779 nan 8.300 nan 0.000 0.446 146 S N -0.010 115.465 115.700 -0.374 0.000 2.419 146 S HA -0.171 4.300 4.470 0.001 0.000 0.233 146 S C 0.641 174.895 174.600 -0.576 0.000 1.016 146 S CA 1.699 59.300 58.200 -0.999 0.000 0.974 146 S CB -0.832 62.005 63.200 -0.605 0.000 0.786 146 S HN 0.804 nan 8.310 nan 0.000 0.492 147 N N 0.318 118.852 118.700 -0.277 0.000 2.268 147 N HA 0.232 4.973 4.740 0.001 0.000 0.204 147 N C -0.062 175.180 175.510 -0.447 0.000 1.124 147 N CA -0.052 52.914 53.050 -0.139 0.000 0.838 147 N CB 0.398 38.982 38.487 0.162 0.000 0.994 147 N HN 0.501 nan 8.380 nan 0.000 0.489 148 c N 2.577 120.436 118.600 -1.234 0.000 2.632 148 c HA 0.319 4.889 4.570 0.001 0.000 0.415 148 c C -1.618 172.231 174.090 -0.402 0.000 1.332 148 c CA -1.719 53.822 56.329 -1.313 0.000 1.874 148 c CB 0.127 41.785 42.510 -1.421 0.000 2.596 148 c HN 0.332 nan 8.230 nan 0.000 0.590 149 P HA 0.190 nan 4.420 nan 0.000 0.277 149 P C 0.587 177.873 177.300 -0.023 0.000 1.276 149 P CA 0.226 63.293 63.100 -0.055 0.000 0.788 149 P CB 0.463 32.159 31.700 -0.007 0.000 1.114 150 D N -0.756 119.648 120.400 0.007 0.000 4.399 150 D HA -0.293 4.347 4.640 0.001 0.000 0.192 150 D C 1.628 177.941 176.300 0.023 0.000 1.389 150 D CA 1.855 55.867 54.000 0.019 0.000 0.883 150 D CB -0.806 40.004 40.800 0.016 0.000 0.872 150 D HN 0.313 nan 8.370 nan 0.000 0.589 151 I N 0.330 120.913 120.570 0.022 0.000 2.069 151 I HA -0.317 3.853 4.170 0.001 0.000 0.237 151 I C 2.016 178.166 176.117 0.056 0.000 1.053 151 I CA 1.510 62.833 61.300 0.038 0.000 1.311 151 I CB -0.495 37.538 38.000 0.056 0.000 1.030 151 I HN 0.228 nan 8.210 nan 0.000 0.398 152 c N 0.871 119.520 118.600 0.081 0.000 2.413 152 c HA -0.102 4.469 4.570 0.001 0.000 0.276 152 c C 0.276 174.357 174.090 -0.015 0.000 1.236 152 c CA 1.313 57.728 56.329 0.144 0.000 1.735 152 c CB -2.480 40.125 42.510 0.158 0.000 2.031 152 c HN 0.429 nan 8.230 nan 0.000 0.474 153 P HA -0.099 nan 4.420 nan 0.000 0.216 153 P C 0.839 178.164 177.300 0.041 0.000 1.150 153 P CA 1.600 64.758 63.100 0.097 0.000 0.843 153 P CB -0.210 31.607 31.700 0.194 0.000 0.787 154 D N -0.968 119.433 120.400 0.001 0.000 2.149 154 D HA -0.125 4.515 4.640 0.001 0.000 0.201 154 D C 1.904 178.139 176.300 -0.107 0.000 0.972 154 D CA 0.946 54.929 54.000 -0.028 0.000 0.835 154 D CB -0.449 40.341 40.800 -0.017 0.000 0.966 154 D HN 0.189 nan 8.370 nan 0.000 0.476 155 E N 0.661 120.766 120.200 -0.159 0.000 2.047 155 E HA -0.070 4.281 4.350 0.001 0.000 0.191 155 E C 2.509 178.908 176.600 -0.335 0.000 0.987 155 E CA 0.265 56.520 56.400 -0.242 0.000 0.799 155 E CB -0.348 29.072 29.700 -0.466 0.000 0.752 155 E HN 0.334 nan 8.360 nan 0.000 0.449 156 L N 1.293 122.219 121.223 -0.495 0.000 2.131 156 L HA -0.186 4.154 4.340 0.001 0.000 0.210 156 L C 1.986 178.661 176.870 -0.325 0.000 1.092 156 L CA 0.942 55.412 54.840 -0.617 0.000 0.759 156 L CB -0.262 40.998 42.059 -1.332 0.000 0.903 156 L HN 0.014 nan 8.230 nan 0.000 0.435 157 D N -0.120 120.200 120.400 -0.133 0.000 2.149 157 D HA -0.181 4.459 4.640 0.001 0.000 0.201 157 D C 2.085 178.278 176.300 -0.178 0.000 0.972 157 D CA 1.017 55.015 54.000 -0.004 0.000 0.835 157 D CB 0.081 40.905 40.800 0.041 0.000 0.966 157 D HN 0.239 nan 8.370 nan 0.000 0.476 158 K N 0.473 120.684 120.400 -0.315 0.000 2.026 158 K HA -0.138 4.183 4.320 0.001 0.000 0.208 158 K C 2.157 178.221 176.600 -0.893 0.000 1.048 158 K CA 0.531 56.483 56.287 -0.558 0.000 0.929 158 K CB -0.164 31.969 32.500 -0.612 0.000 0.713 158 K HN -0.035 nan 8.250 nan 0.000 0.439 159 L N 0.846 121.554 121.223 -0.857 0.000 2.079 159 L HA -0.087 4.254 4.340 0.001 0.000 0.210 159 L C 2.033 178.669 176.870 -0.389 0.000 1.081 159 L CA 2.267 56.629 54.840 -0.797 0.000 0.752 159 L CB -0.954 40.766 42.059 -0.565 0.000 0.896 159 L HN 0.295 nan 8.230 nan 0.000 0.433 160 G N -0.767 107.882 108.800 -0.251 0.000 2.422 160 G HA2 -0.196 3.764 3.960 0.001 0.000 0.218 160 G HA3 -0.196 3.764 3.960 0.001 0.000 0.218 160 G C 1.566 176.453 174.900 -0.022 0.000 1.140 160 G CA 0.964 46.025 45.100 -0.065 0.000 0.775 160 G HN 0.452 nan 8.290 nan 0.000 0.545 161 L N -1.069 120.100 121.223 -0.090 0.000 2.109 161 L HA 0.012 4.352 4.340 0.001 0.000 0.207 161 L C 2.829 179.772 176.870 0.122 0.000 1.086 161 L CA 0.456 55.298 54.840 0.004 0.000 0.760 161 L CB -0.367 41.675 42.059 -0.028 0.000 0.910 161 L HN 0.202 nan 8.230 nan 0.000 0.437 162 W N 0.564 121.788 121.300 -0.125 0.000 2.355 162 W HA -0.140 4.520 4.660 0.001 0.000 0.309 162 W C 2.402 178.843 176.519 -0.131 0.000 1.206 162 W CA 0.679 57.935 57.345 -0.148 0.000 1.284 162 W CB -1.127 28.187 29.460 -0.243 0.000 1.145 162 W HN 0.085 nan 8.180 nan 0.000 0.502 163 L N -0.005 121.254 121.223 0.059 0.000 2.042 163 L HA -0.274 4.067 4.340 0.001 0.000 0.210 163 L C 2.210 179.082 176.870 0.004 0.000 1.076 163 L CA 1.757 56.556 54.840 -0.069 0.000 0.749 163 L CB -0.999 40.840 42.059 -0.366 0.000 0.893 163 L HN 0.009 nan 8.230 nan 0.000 0.432 164 N N -0.723 118.014 118.700 0.062 0.000 2.106 164 N HA -0.153 4.587 4.740 0.001 0.000 0.188 164 N C 1.721 177.291 175.510 0.099 0.000 1.029 164 N CA 1.821 54.942 53.050 0.118 0.000 0.848 164 N CB -0.026 38.540 38.487 0.132 0.000 1.007 164 N HN 0.119 nan 8.380 nan 0.000 0.423 165 T N 0.615 115.236 114.554 0.110 0.000 2.821 165 T HA -0.028 4.323 4.350 0.001 0.000 0.267 165 T C 1.871 176.671 174.700 0.167 0.000 1.046 165 T CA 0.660 62.836 62.100 0.128 0.000 1.139 165 T CB -0.204 68.755 68.868 0.152 0.000 0.871 165 T HN 0.157 nan 8.240 nan 0.000 0.454 166 L N 0.591 121.893 121.223 0.131 0.000 2.056 166 L HA -0.084 4.256 4.340 0.001 0.000 0.207 166 L C 2.859 179.802 176.870 0.122 0.000 1.078 166 L CA 1.060 55.977 54.840 0.127 0.000 0.749 166 L CB -0.449 41.617 42.059 0.012 0.000 0.901 166 L HN 0.282 nan 8.230 nan 0.000 0.433 167 S N -0.613 115.137 115.700 0.083 0.000 2.357 167 S HA -0.146 4.324 4.470 0.001 0.000 0.221 167 S C 2.189 176.821 174.600 0.053 0.000 1.031 167 S CA 1.503 59.744 58.200 0.069 0.000 0.982 167 S CB -0.092 63.151 63.200 0.072 0.000 0.853 167 S HN 0.564 nan 8.310 nan 0.000 0.458 168 S N -0.124 115.604 115.700 0.046 0.000 2.446 168 S HA 0.207 4.677 4.470 0.001 0.000 0.225 168 S C 1.834 176.408 174.600 -0.042 0.000 1.016 168 S CA 0.282 58.488 58.200 0.010 0.000 0.943 168 S CB -0.148 63.061 63.200 0.016 0.000 0.786 168 S HN 0.276 nan 8.310 nan 0.000 0.508 169 K N 0.330 120.692 120.400 -0.062 0.000 2.287 169 K HA 0.222 4.542 4.320 0.001 0.000 0.199 169 K C 0.291 176.575 176.600 -0.526 0.000 1.061 169 K CA 0.702 56.816 56.287 -0.289 0.000 0.976 169 K CB -0.019 32.293 32.500 -0.313 0.000 0.898 169 K HN 0.542 nan 8.250 nan 0.000 0.492 170 Y N -0.508 119.776 120.300 -0.026 0.000 2.531 170 Y HA 0.259 4.809 4.550 0.001 0.000 0.249 170 Y C 1.097 176.981 175.900 -0.027 0.000 1.168 170 Y CA 0.119 58.198 58.100 -0.035 0.000 1.226 170 Y CB 0.753 39.176 38.460 -0.060 0.000 1.177 170 Y HN 0.234 nan 8.280 nan 0.000 0.527 171 G N 1.412 110.255 108.800 0.071 0.000 2.212 171 G HA2 -0.331 3.630 3.960 0.001 0.000 0.267 171 G HA3 -0.331 3.630 3.960 0.001 0.000 0.267 171 G C 0.097 175.036 174.900 0.064 0.000 1.002 171 G CA 0.492 45.625 45.100 0.054 0.000 0.729 171 G HN 0.395 nan 8.290 nan 0.000 0.517 172 I N 0.984 121.599 120.570 0.075 0.000 2.365 172 I HA 0.393 4.563 4.170 0.001 0.000 0.291 172 I C 0.314 176.453 176.117 0.036 0.000 1.004 172 I CA -0.333 60.989 61.300 0.037 0.000 1.311 172 I CB 1.633 39.618 38.000 -0.024 0.000 1.401 172 I HN -0.036 nan 8.210 nan 0.000 0.491 173 T N 7.151 121.734 114.554 0.049 0.000 2.792 173 T HA 0.606 4.957 4.350 0.001 0.000 0.280 173 T C -0.116 174.626 174.700 0.070 0.000 0.990 173 T CA -0.472 61.662 62.100 0.056 0.000 0.960 173 T CB 1.162 70.071 68.868 0.068 0.000 0.939 173 T HN 0.284 nan 8.240 nan 0.000 0.439 174 L N 2.140 123.397 121.223 0.056 0.000 2.304 174 L HA 0.572 4.912 4.340 0.001 0.000 0.268 174 L C 0.360 177.285 176.870 0.091 0.000 1.010 174 L CA -1.041 53.849 54.840 0.084 0.000 0.813 174 L CB 1.577 43.669 42.059 0.055 0.000 1.315 174 L HN 0.487 nan 8.230 nan 0.000 0.445 175 Q N 3.265 123.137 119.800 0.120 0.000 2.509 175 Q HA 0.313 4.653 4.340 0.001 0.000 0.236 175 Q C -2.473 173.599 176.000 0.119 0.000 1.073 175 Q CA -1.767 54.114 55.803 0.129 0.000 0.867 175 Q CB 1.233 30.072 28.738 0.167 0.000 1.181 175 Q HN 0.214 nan 8.270 nan 0.000 0.526 176 P HA 0.178 nan 4.420 nan 0.000 0.287 176 P C -1.026 176.317 177.300 0.072 0.000 1.294 176 P CA -0.072 63.078 63.100 0.082 0.000 0.776 176 P CB 0.946 32.666 31.700 0.033 0.000 0.889 177 L N 4.573 125.836 121.223 0.067 0.000 2.362 177 L HA 0.516 4.856 4.340 0.001 0.000 0.275 177 L C -0.175 176.712 176.870 0.029 0.000 0.998 177 L CA -0.889 53.931 54.840 -0.034 0.000 0.820 177 L CB 1.950 43.911 42.059 -0.164 0.000 1.270 177 L HN 0.317 nan 8.230 nan 0.000 0.415 178 F N 4.839 124.691 119.950 -0.163 0.000 2.366 178 F HA 0.553 5.081 4.527 0.001 0.000 0.366 178 F C -0.344 175.294 175.800 -0.271 0.000 1.096 178 F CA -0.574 57.339 58.000 -0.146 0.000 1.060 178 F CB 0.691 39.681 39.000 -0.017 0.000 1.282 178 F HN 0.256 nan 8.300 nan 0.000 0.450 179 I N 5.112 125.128 120.570 -0.923 0.000 2.342 179 I HA 0.164 4.334 4.170 0.001 0.000 0.291 179 I C 0.683 176.226 176.117 -0.955 0.000 1.010 179 I CA -0.388 60.359 61.300 -0.920 0.000 1.308 179 I CB 1.647 38.955 38.000 -1.154 0.000 1.400 179 I HN 0.493 nan 8.210 nan 0.000 0.488 180 T N 4.063 118.229 114.554 -0.647 0.000 2.882 180 T HA 0.164 4.514 4.350 0.001 0.000 0.287 180 T C 0.637 175.190 174.700 -0.244 0.000 1.014 180 T CA -0.397 61.428 62.100 -0.457 0.000 1.049 180 T CB 0.767 69.472 68.868 -0.272 0.000 1.001 180 T HN 0.792 nan 8.240 nan 0.000 0.525 181 C N 1.880 121.090 119.300 -0.151 0.000 3.392 181 C HA 0.367 4.828 4.460 0.001 0.000 0.301 181 C C 0.630 175.456 174.990 -0.273 0.000 1.354 181 C CA -0.440 58.490 59.018 -0.147 0.000 1.732 181 C CB -0.506 27.204 27.740 -0.051 0.000 2.269 181 C HN 0.921 nan 8.230 nan 0.000 0.673 182 D N 1.598 121.843 120.400 -0.259 0.000 2.590 182 D HA 0.204 4.844 4.640 0.001 0.000 0.280 182 D C -1.164 174.972 176.300 -0.272 0.000 1.197 182 D CA -1.803 52.010 54.000 -0.311 0.000 0.967 182 D CB 0.698 41.337 40.800 -0.270 0.000 0.987 182 D HN 0.178 nan 8.370 nan 0.000 0.508 183 P HA -0.100 nan 4.420 nan 0.000 0.228 183 P C 1.077 178.243 177.300 -0.223 0.000 1.151 183 P CA 0.470 63.366 63.100 -0.340 0.000 0.770 183 P CB 0.407 31.810 31.700 -0.495 0.000 0.786 184 A N 0.722 123.386 122.820 -0.261 0.000 1.897 184 A HA -0.087 4.233 4.320 0.001 0.000 0.215 184 A C 2.359 179.974 177.584 0.051 0.000 1.181 184 A CA 1.144 53.222 52.037 0.069 0.000 0.620 184 A CB -0.664 18.421 19.000 0.142 0.000 0.821 184 A HN 0.124 nan 8.150 nan 0.000 0.443 185 R N -0.993 119.502 120.500 -0.008 0.000 2.221 185 R HA 0.079 4.420 4.340 0.001 0.000 0.195 185 R C -0.513 175.793 176.300 0.008 0.000 0.956 185 R CA 0.225 56.333 56.100 0.014 0.000 1.064 185 R CB 0.222 30.534 30.300 0.019 0.000 1.049 185 R HN 0.246 nan 8.270 nan 0.000 0.534 186 D N 2.368 122.758 120.400 -0.016 0.000 2.508 186 D HA 0.036 4.677 4.640 0.001 0.000 0.224 186 D C -0.066 176.227 176.300 -0.012 0.000 1.171 186 D CA 0.240 54.233 54.000 -0.012 0.000 1.006 186 D CB 0.697 41.479 40.800 -0.029 0.000 1.073 186 D HN 0.131 nan 8.370 nan 0.000 0.513 187 S N 1.089 116.795 115.700 0.010 0.000 2.669 187 S HA 0.382 4.853 4.470 0.001 0.000 0.270 187 S C -1.628 172.979 174.600 0.011 0.000 1.225 187 S CA -1.133 57.076 58.200 0.016 0.000 0.991 187 S CB 1.837 65.055 63.200 0.030 0.000 0.987 187 S HN -0.071 nan 8.310 nan 0.000 0.552 188 P HA -0.176 nan 4.420 nan 0.000 0.213 188 P C 1.762 179.053 177.300 -0.015 0.000 1.176 188 P CA 2.387 65.477 63.100 -0.016 0.000 0.919 188 P CB -0.400 31.299 31.700 -0.000 0.000 0.791 189 A N -0.842 121.985 122.820 0.011 0.000 1.927 189 A HA -0.241 4.080 4.320 0.001 0.000 0.220 189 A C 2.393 179.999 177.584 0.036 0.000 1.185 189 A CA 2.400 54.452 52.037 0.024 0.000 0.639 189 A CB -1.872 17.150 19.000 0.037 0.000 0.820 189 A HN 0.078 nan 8.150 nan 0.000 0.451 190 V N -0.193 119.747 119.914 0.043 0.000 2.407 190 V HA -0.242 3.878 4.120 0.001 0.000 0.248 190 V C 2.535 178.694 176.094 0.107 0.000 1.055 190 V CA 1.919 64.259 62.300 0.066 0.000 1.049 190 V CB -0.641 31.212 31.823 0.050 0.000 0.662 190 V HN 0.581 nan 8.190 nan 0.000 0.455 191 L N -0.679 120.596 121.223 0.088 0.000 2.093 191 L HA -0.164 4.177 4.340 0.001 0.000 0.208 191 L C 2.590 179.538 176.870 0.130 0.000 1.085 191 L CA 1.537 56.466 54.840 0.148 0.000 0.755 191 L CB -0.531 41.581 42.059 0.087 0.000 0.904 191 L HN 0.297 nan 8.230 nan 0.000 0.435 192 K N -0.098 120.320 120.400 0.029 0.000 2.025 192 K HA -0.236 4.085 4.320 0.001 0.000 0.207 192 K C 1.988 178.625 176.600 0.062 0.000 1.049 192 K CA 1.556 57.842 56.287 -0.002 0.000 0.933 192 K CB -0.104 32.369 32.500 -0.045 0.000 0.714 192 K HN 0.140 nan 8.250 nan 0.000 0.438 193 E N 0.926 121.176 120.200 0.083 0.000 2.049 193 E HA -0.265 4.086 4.350 0.001 0.000 0.198 193 E C 1.913 178.588 176.600 0.126 0.000 1.007 193 E CA 1.538 57.992 56.400 0.090 0.000 0.809 193 E CB -0.543 29.215 29.700 0.096 0.000 0.749 193 E HN 0.316 nan 8.360 nan 0.000 0.450 194 Y N 0.548 120.885 120.300 0.061 0.000 2.165 194 Y HA -0.083 4.467 4.550 0.000 0.000 0.286 194 Y C 1.734 177.735 175.900 0.168 0.000 1.155 194 Y CA 1.798 59.959 58.100 0.102 0.000 1.164 194 Y CB -0.083 38.449 38.460 0.120 0.000 0.978 194 Y HN 0.116 nan 8.280 nan 0.000 0.513 195 L N 0.052 121.331 121.223 0.093 0.000 2.591 195 L HA -0.009 4.332 4.340 0.001 0.000 0.228 195 L C 2.231 179.124 176.870 0.038 0.000 1.133 195 L CA 0.743 55.633 54.840 0.084 0.000 0.880 195 L CB -0.536 41.579 42.059 0.093 0.000 1.033 195 L HN 0.262 nan 8.230 nan 0.000 0.450 196 S N -1.797 113.887 115.700 -0.027 0.000 2.453 196 S HA -0.114 4.357 4.470 0.001 0.000 0.231 196 S C 1.262 175.762 174.600 -0.167 0.000 1.005 196 S CA 0.720 58.884 58.200 -0.060 0.000 0.949 196 S CB -0.116 63.059 63.200 -0.041 0.000 0.774 196 S HN 0.338 nan 8.310 nan 0.000 0.510 197 D N 0.389 120.589 120.400 -0.335 0.000 2.340 197 D HA 0.334 4.974 4.640 0.001 0.000 0.220 197 D C -0.036 175.767 176.300 -0.829 0.000 1.039 197 D CA 0.250 53.889 54.000 -0.601 0.000 0.866 197 D CB 0.008 40.321 40.800 -0.811 0.000 0.913 197 D HN 0.418 nan 8.370 nan 0.000 0.523 198 F N -0.713 119.120 119.950 -0.195 0.000 2.656 198 F HA 0.237 4.764 4.527 0.000 0.000 0.394 198 F C 1.041 176.793 175.800 -0.080 0.000 1.168 198 F CA -1.207 56.698 58.000 -0.158 0.000 1.135 198 F CB 0.346 39.213 39.000 -0.223 0.000 1.480 198 F HN -0.194 nan 8.300 nan 0.000 0.500 199 H N 2.384 121.526 119.070 0.120 0.000 3.034 199 H HA 0.051 4.607 4.556 0.001 0.000 0.324 199 H C -1.850 173.507 175.328 0.048 0.000 1.015 199 H CA -0.966 55.110 56.048 0.046 0.000 1.429 199 H CB 1.380 31.157 29.762 0.026 0.000 1.429 199 H HN 0.141 nan 8.280 nan 0.000 0.585 200 P HA -0.127 nan 4.420 nan 0.000 0.220 200 P C 1.633 179.046 177.300 0.189 0.000 1.148 200 P CA 0.998 64.131 63.100 0.054 0.000 0.803 200 P CB 0.258 31.930 31.700 -0.047 0.000 0.782 201 S N -0.866 115.076 115.700 0.403 0.000 2.399 201 S HA -0.055 4.415 4.470 0.001 0.000 0.231 201 S C 0.931 175.645 174.600 0.190 0.000 1.022 201 S CA 0.289 58.670 58.200 0.303 0.000 0.983 201 S CB -1.015 62.363 63.200 0.297 0.000 0.803 201 S HN -0.023 nan 8.310 nan 0.000 0.480 202 I N 2.591 123.270 120.570 0.181 0.000 2.668 202 I HA 0.096 4.266 4.170 0.001 0.000 0.285 202 I C -0.315 175.865 176.117 0.105 0.000 1.168 202 I CA -0.135 61.231 61.300 0.111 0.000 1.424 202 I CB 0.463 38.509 38.000 0.076 0.000 1.377 202 I HN 0.190 nan 8.210 nan 0.000 0.560 203 L N 7.094 128.361 121.223 0.074 0.000 2.319 203 L HA 0.612 4.952 4.340 0.001 0.000 0.281 203 L C 0.245 177.107 176.870 -0.013 0.000 1.005 203 L CA 0.024 54.884 54.840 0.034 0.000 0.828 203 L CB 1.369 43.443 42.059 0.025 0.000 1.227 203 L HN 0.572 nan 8.230 nan 0.000 0.415 204 G N 5.926 114.729 108.800 0.005 0.000 2.390 204 G HA2 0.514 4.475 3.960 0.001 0.000 0.270 204 G HA3 0.514 4.475 3.960 0.001 0.000 0.270 204 G C -0.799 174.022 174.900 -0.132 0.000 1.211 204 G CA -0.510 44.601 45.100 0.019 0.000 0.842 204 G HN 0.617 nan 8.290 nan 0.000 0.519 205 L N 1.197 122.285 121.223 -0.226 0.000 2.334 205 L HA 0.800 5.140 4.340 0.001 0.000 0.273 205 L C 0.474 177.224 176.870 -0.201 0.000 1.013 205 L CA -0.726 53.971 54.840 -0.239 0.000 0.816 205 L CB 2.375 44.225 42.059 -0.348 0.000 1.278 205 L HN 0.653 nan 8.230 nan 0.000 0.431 206 T N 0.172 114.660 114.554 -0.109 0.000 2.665 206 T HA 0.845 5.195 4.350 0.001 0.000 0.303 206 T C -0.706 173.988 174.700 -0.009 0.000 1.334 206 T CA 0.216 62.265 62.100 -0.085 0.000 1.011 206 T CB 1.948 70.773 68.868 -0.072 0.000 1.573 206 T HN 0.983 nan 8.240 nan 0.000 0.492 207 G N 0.445 109.245 108.800 0.001 0.000 2.399 207 G HA2 0.457 4.418 3.960 0.001 0.000 0.256 207 G HA3 0.457 4.418 3.960 0.001 0.000 0.256 207 G C -0.225 174.713 174.900 0.063 0.000 1.236 207 G CA 0.345 45.478 45.100 0.055 0.000 0.914 207 G HN 1.284 nan 8.290 nan 0.000 0.482 208 T N -1.386 113.228 114.554 0.100 0.000 2.788 208 T HA 0.515 4.865 4.350 0.001 0.000 0.280 208 T C 1.183 175.994 174.700 0.185 0.000 0.984 208 T CA 0.072 62.274 62.100 0.169 0.000 0.972 208 T CB 0.880 69.833 68.868 0.141 0.000 1.039 208 T HN 0.323 nan 8.240 nan 0.000 0.530 209 F N 0.629 120.568 119.950 -0.018 0.000 2.091 209 F HA -0.101 4.427 4.527 0.001 0.000 0.299 209 F C 2.328 178.114 175.800 -0.023 0.000 1.103 209 F CA 1.639 59.621 58.000 -0.030 0.000 1.228 209 F CB -0.425 38.552 39.000 -0.038 0.000 0.984 209 F HN 0.590 nan 8.300 nan 0.000 0.477 210 D N -0.217 120.297 120.400 0.189 0.000 2.117 210 D HA -0.158 4.482 4.640 0.001 0.000 0.197 210 D C 2.009 178.355 176.300 0.078 0.000 0.987 210 D CA 1.470 55.530 54.000 0.100 0.000 0.829 210 D CB -0.231 40.611 40.800 0.071 0.000 0.961 210 D HN 0.352 nan 8.370 nan 0.000 0.460 211 E N 0.035 120.287 120.200 0.088 0.000 2.047 211 E HA -0.108 4.243 4.350 0.001 0.000 0.191 211 E C 2.220 178.869 176.600 0.082 0.000 0.987 211 E CA 0.626 57.090 56.400 0.107 0.000 0.799 211 E CB 0.020 29.799 29.700 0.132 0.000 0.752 211 E HN 0.086 nan 8.360 nan 0.000 0.449 212 V N 2.084 122.014 119.914 0.026 0.000 2.407 212 V HA -0.248 3.872 4.120 0.001 0.000 0.248 212 V C 2.428 178.501 176.094 -0.034 0.000 1.055 212 V CA 1.560 63.840 62.300 -0.033 0.000 1.049 212 V CB -0.466 31.284 31.823 -0.123 0.000 0.662 212 V HN 0.227 nan 8.190 nan 0.000 0.455 213 K N 0.762 121.144 120.400 -0.031 0.000 2.032 213 K HA -0.259 4.061 4.320 0.001 0.000 0.209 213 K C 2.063 178.658 176.600 -0.008 0.000 1.048 213 K CA 2.088 58.352 56.287 -0.038 0.000 0.927 213 K CB -0.556 31.937 32.500 -0.012 0.000 0.712 213 K HN 0.590 nan 8.250 nan 0.000 0.441 214 N N 0.557 119.278 118.700 0.036 0.000 2.084 214 N HA -0.183 4.558 4.740 0.001 0.000 0.190 214 N C 1.776 177.337 175.510 0.084 0.000 1.030 214 N CA 1.581 54.670 53.050 0.065 0.000 0.849 214 N CB -0.115 38.435 38.487 0.106 0.000 1.012 214 N HN 0.251 nan 8.380 nan 0.000 0.423 215 A N 1.194 124.075 122.820 0.102 0.000 1.851 215 A HA -0.180 4.141 4.320 0.001 0.000 0.216 215 A C 2.869 180.518 177.584 0.107 0.000 1.195 215 A CA 1.754 53.859 52.037 0.113 0.000 0.622 215 A CB -1.292 17.686 19.000 -0.037 0.000 0.831 215 A HN 0.633 nan 8.150 nan 0.000 0.444 216 C N -0.679 118.610 119.300 -0.019 0.000 2.403 216 C HA -0.111 4.349 4.460 0.001 0.000 0.279 216 C C 2.680 177.525 174.990 -0.241 0.000 1.269 216 C CA 1.429 60.256 59.018 -0.319 0.000 1.774 216 C CB -1.200 26.378 27.740 -0.270 0.000 1.993 216 C HN 0.734 nan 8.230 nan 0.000 0.496 217 K N 0.919 121.261 120.400 -0.097 0.000 2.031 217 K HA -0.128 4.192 4.320 0.001 0.000 0.205 217 K C 1.925 178.474 176.600 -0.085 0.000 1.049 217 K CA 1.269 57.514 56.287 -0.070 0.000 0.939 217 K CB -0.102 32.382 32.500 -0.027 0.000 0.717 217 K HN 0.137 nan 8.250 nan 0.000 0.438 218 K N -0.248 120.126 120.400 -0.042 0.000 2.360 218 K HA -0.130 4.191 4.320 0.001 0.000 0.201 218 K C 0.831 177.218 176.600 -0.354 0.000 1.046 218 K CA 1.223 57.437 56.287 -0.122 0.000 0.940 218 K CB -0.068 32.421 32.500 -0.019 0.000 0.748 218 K HN 0.277 nan 8.250 nan 0.000 0.465 219 Y N 0.113 120.236 120.300 -0.295 0.000 2.507 219 Y HA 0.254 4.804 4.550 0.001 0.000 0.254 219 Y C -0.395 175.225 175.900 -0.466 0.000 1.171 219 Y CA -0.398 57.414 58.100 -0.481 0.000 1.238 219 Y CB 0.308 38.379 38.460 -0.649 0.000 1.148 219 Y HN -0.128 nan 8.280 nan 0.000 0.525 220 R N -0.020 120.339 120.500 -0.234 0.000 3.205 220 R HA -0.145 4.196 4.340 0.001 0.000 0.249 220 R C -0.550 175.655 176.300 -0.158 0.000 0.937 220 R CA 0.614 56.618 56.100 -0.161 0.000 0.641 220 R CB -2.124 28.094 30.300 -0.136 0.000 1.114 220 R HN 0.113 nan 8.270 nan 0.000 0.451 221 V N 0.964 120.726 119.914 -0.253 0.000 3.043 221 V HA 0.150 4.271 4.120 0.001 0.000 0.357 221 V C 0.441 176.525 176.094 -0.017 0.000 1.372 221 V CA 0.091 62.200 62.300 -0.317 0.000 1.214 221 V CB -1.042 30.266 31.823 -0.859 0.000 1.224 221 V HN 0.601 nan 8.190 nan 0.000 0.507 238 D N 1.947 122.347 120.400 0.001 0.000 3.139 238 D HA 0.361 5.001 4.640 0.001 0.000 0.268 238 D C 0.843 177.208 176.300 0.109 0.000 1.322 238 D CA 0.647 54.677 54.000 0.049 0.000 0.940 238 D CB -0.239 40.575 40.800 0.024 0.000 1.050 238 D HN 0.981 nan 8.370 nan 0.000 0.503 239 H N -3.028 116.065 119.070 0.038 0.000 3.650 239 H HA 0.241 4.797 4.556 0.001 0.000 0.260 239 H C -0.142 175.210 175.328 0.040 0.000 1.194 239 H CA -0.416 55.652 56.048 0.034 0.000 1.135 239 H CB 0.181 29.972 29.762 0.047 0.000 1.612 239 H HN -0.108 nan 8.280 nan 0.000 0.703 240 S N 2.003 117.909 115.700 0.343 0.000 3.149 240 S HA 0.132 4.602 4.470 0.001 0.000 0.228 240 S C 0.785 175.477 174.600 0.152 0.000 1.393 240 S CA -0.326 57.956 58.200 0.137 0.000 1.224 240 S CB -0.437 62.848 63.200 0.142 0.000 1.112 240 S HN 0.533 nan 8.310 nan 0.000 0.502 241 I N -3.283 117.292 120.570 0.009 0.000 4.025 241 I HA 0.552 4.722 4.170 0.001 0.000 0.336 241 I C -0.285 175.652 176.117 -0.300 0.000 1.390 241 I CA -0.283 60.922 61.300 -0.158 0.000 1.099 241 I CB -0.184 37.643 38.000 -0.288 0.000 1.049 241 I HN 0.070 nan 8.210 nan 0.000 0.394 242 F N 0.336 120.270 119.950 -0.026 0.000 2.563 242 F HA 0.646 5.174 4.527 0.002 0.000 0.316 242 F C -0.707 174.917 175.800 -0.294 0.000 1.076 242 F CA -0.960 56.942 58.000 -0.162 0.000 0.921 242 F CB 1.929 40.728 39.000 -0.334 0.000 1.209 242 F HN -0.287 nan 8.300 nan 0.000 0.462 243 F N 1.692 121.795 119.950 0.255 0.000 2.444 243 F HA 0.428 4.955 4.527 0.000 0.000 0.342 243 F C -0.961 174.866 175.800 0.046 0.000 1.121 243 F CA -0.926 57.230 58.000 0.260 0.000 0.997 243 F CB 1.146 40.348 39.000 0.336 0.000 1.130 243 F HN 0.228 nan 8.300 nan 0.000 0.454 244 Y N 4.080 124.681 120.300 0.501 0.000 2.353 244 Y HA 0.463 5.014 4.550 0.001 0.000 0.340 244 Y C -0.371 175.750 175.900 0.368 0.000 0.972 244 Y CA -0.957 57.432 58.100 0.482 0.000 1.157 244 Y CB 1.174 39.974 38.460 0.567 0.000 1.157 244 Y HN 0.377 nan 8.280 nan 0.000 0.495 245 L N 5.557 126.976 121.223 0.327 0.000 2.265 245 L HA 0.513 4.854 4.340 0.001 0.000 0.288 245 L C -0.978 175.992 176.870 0.167 0.000 1.058 245 L CA -0.514 54.437 54.840 0.186 0.000 0.809 245 L CB 0.349 42.416 42.059 0.013 0.000 1.179 245 L HN 0.497 nan 8.230 nan 0.000 0.429 246 M N 3.755 123.479 119.600 0.207 0.000 2.311 246 M HA 0.363 4.843 4.480 0.001 0.000 0.325 246 M C -0.496 175.775 176.300 -0.049 0.000 1.061 246 M CA -0.971 54.411 55.300 0.137 0.000 0.957 246 M CB 1.310 34.044 32.600 0.223 0.000 1.646 246 M HN 0.618 nan 8.290 nan 0.000 0.434 247 D N 3.329 123.593 120.400 -0.227 0.000 2.414 247 D HA 0.311 4.951 4.640 0.001 0.000 0.251 247 D C -2.172 173.706 176.300 -0.702 0.000 1.252 247 D CA -1.637 51.906 54.000 -0.762 0.000 0.999 247 D CB -0.078 40.323 40.800 -0.665 0.000 1.093 247 D HN 0.244 nan 8.370 nan 0.000 0.515 248 P HA -0.076 nan 4.420 nan 0.000 0.229 248 P C 0.239 177.400 177.300 -0.231 0.000 1.150 248 P CA 1.115 63.899 63.100 -0.527 0.000 0.765 248 P CB 0.070 31.455 31.700 -0.525 0.000 0.783 249 E N -1.943 118.150 120.200 -0.180 0.000 2.481 249 E HA 0.232 4.583 4.350 0.001 0.000 0.198 249 E C 1.109 177.684 176.600 -0.042 0.000 1.027 249 E CA 0.306 56.675 56.400 -0.051 0.000 0.900 249 E CB -0.079 29.637 29.700 0.028 0.000 0.993 249 E HN 0.097 nan 8.360 nan 0.000 0.482 250 G N 1.866 110.628 108.800 -0.062 0.000 2.137 250 G HA2 -0.227 3.733 3.960 0.001 0.000 0.237 250 G HA3 -0.227 3.733 3.960 0.001 0.000 0.237 250 G C 0.052 174.985 174.900 0.055 0.000 1.002 250 G CA -0.046 45.061 45.100 0.011 0.000 0.702 250 G HN 0.074 nan 8.290 nan 0.000 0.515 251 Q N -0.909 118.910 119.800 0.031 0.000 2.226 251 Q HA 0.612 4.952 4.340 0.001 0.000 0.256 251 Q C -0.033 176.045 176.000 0.130 0.000 0.962 251 Q CA -1.120 54.731 55.803 0.080 0.000 0.887 251 Q CB 1.434 30.206 28.738 0.058 0.000 1.282 251 Q HN 0.320 nan 8.270 nan 0.000 0.449 252 F N 2.138 122.101 119.950 0.022 0.000 2.495 252 F HA 0.114 4.641 4.527 0.000 0.000 0.365 252 F C 0.796 176.604 175.800 0.013 0.000 1.090 252 F CA -0.009 58.020 58.000 0.048 0.000 1.235 252 F CB 0.571 39.592 39.000 0.035 0.000 1.119 252 F HN 0.295 nan 8.300 nan 0.000 0.562 253 V N 0.550 120.045 119.914 -0.699 0.000 3.371 253 V HA 0.425 4.545 4.120 0.001 0.000 0.246 253 V C -0.561 174.980 176.094 -0.922 0.000 1.303 253 V CA 0.572 62.477 62.300 -0.658 0.000 1.156 253 V CB 0.377 31.910 31.823 -0.483 0.000 0.929 253 V HN 0.719 nan 8.190 nan 0.000 0.459 254 D N -0.363 119.368 120.400 -1.116 0.000 2.685 254 D HA 0.668 5.309 4.640 0.001 0.000 0.236 254 D C -1.287 174.787 176.300 -0.378 0.000 1.233 254 D CA 0.511 54.109 54.000 -0.670 0.000 0.760 254 D CB 2.064 42.675 40.800 -0.314 0.000 1.410 254 D HN 0.565 nan 8.370 nan 0.000 0.439 255 A N 2.204 124.977 122.820 -0.079 0.000 2.291 255 A HA 0.647 4.967 4.320 0.001 0.000 0.311 255 A C -1.232 176.397 177.584 0.076 0.000 1.224 255 A CA -0.512 51.495 52.037 -0.050 0.000 0.821 255 A CB 0.361 19.156 19.000 -0.341 0.000 1.172 255 A HN 0.344 nan 8.150 nan 0.000 0.494 256 L N 3.195 124.540 121.223 0.204 0.000 2.255 256 L HA 0.550 4.891 4.340 0.001 0.000 0.289 256 L C 1.101 178.416 176.870 0.742 0.000 1.046 256 L CA 0.468 55.506 54.840 0.329 0.000 0.816 256 L CB 1.192 43.275 42.059 0.040 0.000 1.197 256 L HN 0.788 nan 8.230 nan 0.000 0.427 257 G N 2.155 111.455 108.800 0.835 0.000 2.531 257 G HA2 0.300 4.260 3.960 0.001 0.000 0.281 257 G HA3 0.300 4.260 3.960 0.001 0.000 0.281 257 G C 0.682 175.832 174.900 0.416 0.000 1.382 257 G CA -0.605 44.798 45.100 0.505 0.000 1.045 257 G HN 0.602 nan 8.290 nan 0.000 0.533 258 R N -0.197 120.397 120.500 0.157 0.000 2.328 258 R HA -0.008 4.332 4.340 0.001 0.000 0.207 258 R C 1.337 177.722 176.300 0.142 0.000 1.056 258 R CA 0.258 56.444 56.100 0.145 0.000 1.016 258 R CB 0.044 30.365 30.300 0.036 0.000 0.872 258 R HN 0.355 nan 8.270 nan 0.000 0.471 259 N N -0.041 118.725 118.700 0.110 0.000 2.461 259 N HA -0.049 4.691 4.740 0.001 0.000 0.188 259 N C -0.537 174.933 175.510 -0.067 0.000 1.134 259 N CA 0.579 53.619 53.050 -0.018 0.000 0.878 259 N CB 0.267 38.688 38.487 -0.110 0.000 0.972 259 N HN 0.165 nan 8.380 nan 0.000 0.456 260 Y N 1.410 121.825 120.300 0.191 0.000 2.326 260 Y HA 0.104 4.655 4.550 0.001 0.000 0.337 260 Y C 0.661 176.733 175.900 0.286 0.000 1.023 260 Y CA -1.210 57.020 58.100 0.215 0.000 1.143 260 Y CB 0.802 39.411 38.460 0.249 0.000 1.183 260 Y HN 0.035 nan 8.280 nan 0.000 0.485 261 D N 0.956 121.572 120.400 0.359 0.000 2.529 261 D HA 0.020 4.661 4.640 0.001 0.000 0.273 261 D C 0.999 177.565 176.300 0.443 0.000 1.197 261 D CA -0.594 53.585 54.000 0.298 0.000 1.070 261 D CB 0.448 41.346 40.800 0.164 0.000 1.134 261 D HN 0.589 nan 8.370 nan 0.000 0.590 262 E N -0.016 120.387 120.200 0.338 0.000 2.333 262 E HA -0.246 4.105 4.350 0.001 0.000 0.200 262 E C 0.858 177.653 176.600 0.324 0.000 1.010 262 E CA 1.251 57.902 56.400 0.417 0.000 0.841 262 E CB -0.177 29.634 29.700 0.184 0.000 0.757 262 E HN 0.302 nan 8.360 nan 0.000 0.508 263 K N 0.520 121.040 120.400 0.200 0.000 2.108 263 K HA 0.031 4.351 4.320 0.001 0.000 0.204 263 K C 2.388 179.008 176.600 0.034 0.000 1.036 263 K CA 1.917 58.264 56.287 0.100 0.000 0.965 263 K CB -0.792 31.756 32.500 0.080 0.000 0.804 263 K HN 0.324 nan 8.250 nan 0.000 0.454 264 T N -1.521 113.084 114.554 0.085 0.000 2.881 264 T HA -0.086 4.264 4.350 0.001 0.000 0.270 264 T C 2.058 176.767 174.700 0.014 0.000 1.068 264 T CA 1.306 63.463 62.100 0.095 0.000 1.131 264 T CB -0.794 68.182 68.868 0.181 0.000 0.871 264 T HN 0.210 nan 8.240 nan 0.000 0.479 265 G N 1.145 109.863 108.800 -0.137 0.000 2.404 265 G HA2 -0.099 3.861 3.960 0.001 0.000 0.215 265 G HA3 -0.099 3.861 3.960 0.001 0.000 0.215 265 G C 1.631 175.932 174.900 -0.999 0.000 1.174 265 G CA 0.809 45.398 45.100 -0.852 0.000 0.780 265 G HN 0.472 nan 8.290 nan 0.000 0.537 266 V N 1.599 121.043 119.914 -0.782 0.000 2.287 266 V HA -0.202 3.919 4.120 0.001 0.000 0.248 266 V C 2.637 178.419 176.094 -0.520 0.000 1.053 266 V CA 2.293 64.245 62.300 -0.580 0.000 1.027 266 V CB -0.523 31.127 31.823 -0.288 0.000 0.646 266 V HN 0.272 nan 8.190 nan 0.000 0.447 267 D N -0.065 120.108 120.400 -0.378 0.000 2.103 267 D HA -0.219 4.421 4.640 0.001 0.000 0.190 267 D C 2.154 178.234 176.300 -0.366 0.000 0.997 267 D CA 1.722 55.527 54.000 -0.325 0.000 0.833 267 D CB -0.358 40.339 40.800 -0.172 0.000 0.961 267 D HN 0.274 nan 8.370 nan 0.000 0.447 268 K N 0.690 120.876 120.400 -0.357 0.000 2.020 268 K HA -0.092 4.228 4.320 0.001 0.000 0.212 268 K C 2.182 178.510 176.600 -0.453 0.000 1.050 268 K CA 0.930 56.978 56.287 -0.399 0.000 0.929 268 K CB -0.684 31.556 32.500 -0.432 0.000 0.714 268 K HN 0.174 nan 8.250 nan 0.000 0.443 269 I N -0.038 120.248 120.570 -0.473 0.000 2.151 269 I HA -0.321 3.850 4.170 0.001 0.000 0.243 269 I C 2.045 177.921 176.117 -0.401 0.000 1.080 269 I CA 1.322 62.386 61.300 -0.394 0.000 1.339 269 I CB -0.383 37.338 38.000 -0.466 0.000 1.039 269 I HN -0.035 nan 8.210 nan 0.000 0.409 270 V N 1.634 121.267 119.914 -0.469 0.000 2.380 270 V HA -0.294 3.826 4.120 0.001 0.000 0.251 270 V C 2.429 178.319 176.094 -0.340 0.000 1.063 270 V CA 2.396 64.420 62.300 -0.460 0.000 1.055 270 V CB -1.049 30.368 31.823 -0.676 0.000 0.657 270 V HN 0.647 nan 8.190 nan 0.000 0.455 271 E N -1.228 118.766 120.200 -0.343 0.000 2.358 271 E HA -0.205 4.145 4.350 0.001 0.000 0.195 271 E C 1.973 178.435 176.600 -0.231 0.000 1.010 271 E CA 1.035 57.270 56.400 -0.275 0.000 0.856 271 E CB -0.272 29.250 29.700 -0.297 0.000 0.795 271 E HN 0.657 nan 8.360 nan 0.000 0.504 272 H N 0.466 119.408 119.070 -0.212 0.000 2.384 272 H HA 0.065 4.622 4.556 0.001 0.000 0.300 272 H C 2.242 177.452 175.328 -0.197 0.000 1.057 272 H CA 1.332 57.286 56.048 -0.157 0.000 1.370 272 H CB 0.218 29.868 29.762 -0.186 0.000 1.417 272 H HN 0.093 nan 8.280 nan 0.000 0.527 273 V N 1.209 120.890 119.914 -0.388 0.000 2.515 273 V HA -0.173 3.948 4.120 0.001 0.000 0.250 273 V C 2.134 178.180 176.094 -0.081 0.000 1.058 273 V CA 1.484 63.401 62.300 -0.638 0.000 1.064 273 V CB -0.221 31.114 31.823 -0.812 0.000 0.675 273 V HN 0.323 nan 8.190 nan 0.000 0.461 274 K N 0.761 121.119 120.400 -0.070 0.000 2.167 274 K HA -0.045 4.275 4.320 0.001 0.000 0.203 274 K C 2.143 178.780 176.600 0.061 0.000 1.052 274 K CA 1.432 57.723 56.287 0.007 0.000 0.956 274 K CB -0.151 32.329 32.500 -0.033 0.000 0.735 274 K HN 0.595 nan 8.250 nan 0.000 0.451 275 S N -0.221 115.525 115.700 0.077 0.000 2.575 275 S HA -0.024 4.446 4.470 0.001 0.000 0.215 275 S C 0.350 175.041 174.600 0.153 0.000 0.966 275 S CA -0.609 57.644 58.200 0.089 0.000 0.911 275 S CB -0.340 62.897 63.200 0.061 0.000 0.780 275 S HN 0.267 nan 8.310 nan 0.000 0.514 276 Y N 3.392 123.775 120.300 0.139 0.000 2.442 276 Y HA 0.444 4.995 4.550 0.001 0.000 0.330 276 Y C -0.251 175.717 175.900 0.112 0.000 1.129 276 Y CA -0.681 57.526 58.100 0.179 0.000 1.365 276 Y CB 0.904 39.596 38.460 0.387 0.000 1.233 276 Y HN 0.217 nan 8.280 nan 0.000 0.529 277 V N 4.390 123.812 119.914 -0.819 0.000 2.735 277 V HA 0.462 4.582 4.120 0.001 0.000 0.310 277 V C -2.475 172.994 176.094 -1.041 0.000 1.061 277 V CA -2.612 59.267 62.300 -0.701 0.000 0.913 277 V CB 1.806 33.452 31.823 -0.296 0.000 1.005 277 V HN 0.639 nan 8.190 nan 0.000 0.428 278 P HA -0.093 nan 4.420 nan 0.000 0.225 278 P C 1.050 178.250 177.300 -0.168 0.000 1.141 278 P CA 2.210 65.130 63.100 -0.300 0.000 0.774 278 P CB -0.095 31.539 31.700 -0.110 0.000 0.760 279 A N -1.627 121.070 122.820 -0.205 0.000 2.861 279 A HA -0.287 4.033 4.320 0.001 0.000 0.261 279 A C 1.088 178.639 177.584 -0.055 0.000 1.351 279 A CA 1.635 53.617 52.037 -0.091 0.000 0.904 279 A CB -2.498 16.486 19.000 -0.026 0.000 1.076 279 A HN 0.444 nan 8.150 nan 0.000 0.729 280 E N -1.281 118.880 120.200 -0.065 0.000 2.583 280 E HA 0.202 4.552 4.350 0.001 0.000 0.213 280 E C 0.147 176.722 176.600 -0.041 0.000 0.989 280 E CA -0.153 56.223 56.400 -0.040 0.000 0.991 280 E CB 0.278 29.960 29.700 -0.030 0.000 1.040 280 E HN 0.557 nan 8.360 nan 0.000 0.481 281 Q N 2.377 122.143 119.800 -0.056 0.000 2.350 281 Q HA -0.248 4.092 4.340 0.001 0.000 0.368 281 Q C 0.156 176.136 176.000 -0.034 0.000 1.287 281 Q CA 0.624 56.399 55.803 -0.047 0.000 1.157 281 Q CB -1.043 27.673 28.738 -0.036 0.000 1.372 281 Q HN 0.298 nan 8.270 nan 0.000 0.362 282 R N 0.000 120.479 120.500 -0.035 0.000 2.786 282 R HA 0.000 4.340 4.340 0.001 0.000 0.208 282 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 282 R CB 0.000 30.288 30.300 -0.021 0.000 0.687 282 R HN 0.000 nan 8.270 nan 0.000 0.535