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 2nmo_1_A DATA FIRST_RESID 113 DATA SEQUENCE PLIVPYNLPL PGGVVPRMLI TILGTVKPNA NRIALDFQRG NDVAFHFNPR DATA SEQUENCE FNENNRRVIV CNTKLDNNWG REERQSVFPF ESGKPFKIQV LVEPDHFKVA DATA SEQUENCE VNDAHLLQYN HRVKKLNEIS KLGISGDIDL TSASYTMI 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 113 P HA 0.000 nan 4.420 nan 0.000 0.216 113 P C 0.000 177.278 177.300 -0.037 0.000 1.155 113 P CA 0.000 63.076 63.100 -0.040 0.000 0.800 113 P CB 0.000 31.672 31.700 -0.047 0.000 0.726 114 L N 1.728 122.912 121.223 -0.065 0.000 2.334 114 L HA 0.504 4.845 4.340 0.002 0.000 0.276 114 L C 0.211 177.095 176.870 0.023 0.000 1.014 114 L CA -1.302 53.503 54.840 -0.058 0.000 0.815 114 L CB 1.781 43.657 42.059 -0.306 0.000 1.268 114 L HN -0.166 nan 8.230 nan 0.000 0.428 115 I N 2.755 123.408 120.570 0.137 0.000 2.634 115 I HA 0.142 4.313 4.170 0.002 0.000 0.284 115 I C 0.173 176.392 176.117 0.169 0.000 1.124 115 I CA 0.037 61.417 61.300 0.132 0.000 1.417 115 I CB 1.352 39.425 38.000 0.122 0.000 1.396 115 I HN 0.204 nan 8.210 nan 0.000 0.571 116 V N 7.055 127.029 119.914 0.099 0.000 2.540 116 V HA 0.371 4.492 4.120 0.002 0.000 0.302 116 V C -1.892 174.240 176.094 0.063 0.000 1.035 116 V CA -1.362 60.994 62.300 0.092 0.000 0.873 116 V CB 1.714 33.572 31.823 0.057 0.000 0.992 116 V HN 0.695 nan 8.190 nan 0.000 0.428 117 P HA 0.235 nan 4.420 nan 0.000 0.271 117 P C -1.506 175.864 177.300 0.116 0.000 1.218 117 P CA -0.128 63.017 63.100 0.075 0.000 0.780 117 P CB 0.687 32.412 31.700 0.041 0.000 0.901 118 Y N 1.734 122.029 120.300 -0.009 0.000 2.393 118 Y HA 0.373 4.924 4.550 0.002 0.000 0.341 118 Y C -0.225 175.665 175.900 -0.017 0.000 0.988 118 Y CA -1.020 57.075 58.100 -0.009 0.000 1.078 118 Y CB 1.750 40.206 38.460 -0.008 0.000 1.203 118 Y HN 0.337 nan 8.280 nan 0.000 0.453 119 N N 5.091 123.538 118.700 -0.420 0.000 2.444 119 N HA 0.320 5.061 4.740 0.002 0.000 0.262 119 N C -2.103 173.214 175.510 -0.323 0.000 0.974 119 N CA -0.513 52.381 53.050 -0.260 0.000 0.933 119 N CB 0.980 39.349 38.487 -0.198 0.000 1.137 119 N HN 0.637 nan 8.380 nan 0.000 0.498 120 L N 5.980 127.189 121.223 -0.023 0.000 2.277 120 L HA 0.664 5.005 4.340 0.002 0.000 0.284 120 L C -2.506 174.422 176.870 0.098 0.000 1.028 120 L CA -2.016 52.896 54.840 0.120 0.000 0.835 120 L CB 1.009 43.231 42.059 0.271 0.000 1.215 120 L HN 0.522 nan 8.230 nan 0.000 0.425 121 P HA 0.179 nan 4.420 nan 0.000 0.271 121 P C -1.092 176.288 177.300 0.133 0.000 1.216 121 P CA 0.175 63.327 63.100 0.087 0.000 0.776 121 P CB 0.522 32.265 31.700 0.072 0.000 0.881 122 L N 4.680 125.931 121.223 0.047 0.000 2.356 122 L HA 0.369 4.710 4.340 0.002 0.000 0.264 122 L C -2.367 174.459 176.870 -0.074 0.000 1.029 122 L CA -2.326 52.469 54.840 -0.075 0.000 0.897 122 L CB 1.307 43.362 42.059 -0.006 0.000 1.256 122 L HN 0.112 nan 8.230 nan 0.000 0.444 123 P HA 0.088 nan 4.420 nan 0.000 0.267 123 P C 0.983 178.261 177.300 -0.037 0.000 1.209 123 P CA 0.533 63.619 63.100 -0.023 0.000 0.763 123 P CB 0.963 32.674 31.700 0.018 0.000 0.816 124 G N 2.593 111.385 108.800 -0.014 0.000 2.153 124 G HA2 -0.007 3.954 3.960 0.002 0.000 0.252 124 G HA3 -0.007 3.954 3.960 0.002 0.000 0.252 124 G C 0.633 175.522 174.900 -0.018 0.000 0.994 124 G CA 0.402 45.493 45.100 -0.014 0.000 0.698 124 G HN 0.998 nan 8.290 nan 0.000 0.521 125 G N -2.366 106.427 108.800 -0.011 0.000 2.642 125 G HA2 0.233 4.194 3.960 0.002 0.000 0.231 125 G HA3 0.233 4.194 3.960 0.002 0.000 0.231 125 G C 0.562 175.459 174.900 -0.005 0.000 1.338 125 G CA 1.223 46.330 45.100 0.010 0.000 0.883 125 G HN 2.099 nan 8.290 nan 0.000 0.570 126 V N -2.866 117.061 119.914 0.020 0.000 3.096 126 V HA 0.934 5.055 4.120 0.002 0.000 0.319 126 V C 0.510 176.576 176.094 -0.047 0.000 1.082 126 V CA -0.119 62.187 62.300 0.010 0.000 1.022 126 V CB 1.489 33.366 31.823 0.089 0.000 1.103 126 V HN 2.315 nan 8.190 nan 0.000 0.455 127 V N 1.885 121.769 119.914 -0.051 0.000 3.077 127 V HA 0.585 4.706 4.120 0.002 0.000 0.299 127 V C -2.795 173.269 176.094 -0.051 0.000 1.276 127 V CA -1.892 60.370 62.300 -0.062 0.000 0.993 127 V CB 2.783 34.582 31.823 -0.040 0.000 1.076 127 V HN 0.981 nan 8.190 nan 0.000 0.434 128 P HA 0.296 nan 4.420 nan 0.000 0.265 128 P C -0.011 177.284 177.300 -0.007 0.000 1.187 128 P CA 0.593 63.674 63.100 -0.031 0.000 0.766 128 P CB 0.194 31.876 31.700 -0.029 0.000 0.820 129 R N -1.241 119.265 120.500 0.009 0.000 3.584 129 R HA -0.165 4.176 4.340 0.002 0.000 0.488 129 R C 0.336 176.663 176.300 0.046 0.000 0.869 129 R CA 0.432 56.547 56.100 0.026 0.000 1.325 129 R CB -2.047 28.265 30.300 0.020 0.000 2.015 129 R HN 0.452 nan 8.270 nan 0.000 0.489 130 M N 1.994 121.622 119.600 0.048 0.000 2.162 130 M HA 0.298 4.778 4.480 0.002 0.000 0.356 130 M C -0.765 175.606 176.300 0.119 0.000 1.303 130 M CA -0.337 55.011 55.300 0.080 0.000 1.116 130 M CB 0.705 33.339 32.600 0.056 0.000 1.632 130 M HN 0.142 nan 8.290 nan 0.000 0.469 131 L N 7.194 128.507 121.223 0.150 0.000 2.325 131 L HA 0.582 4.923 4.340 0.002 0.000 0.281 131 L C -1.552 175.451 176.870 0.222 0.000 1.004 131 L CA -0.204 54.734 54.840 0.163 0.000 0.823 131 L CB 1.319 43.452 42.059 0.124 0.000 1.236 131 L HN 0.665 nan 8.230 nan 0.000 0.415 132 I N 4.167 124.888 120.570 0.252 0.000 2.354 132 I HA 0.487 4.658 4.170 0.002 0.000 0.292 132 I C -0.015 176.225 176.117 0.205 0.000 0.989 132 I CA 0.090 61.565 61.300 0.291 0.000 1.188 132 I CB 1.872 40.118 38.000 0.410 0.000 1.342 132 I HN 0.539 nan 8.210 nan 0.000 0.457 133 T N 7.020 121.666 114.554 0.153 0.000 2.812 133 T HA 0.679 5.030 4.350 0.002 0.000 0.282 133 T C -0.398 174.347 174.700 0.076 0.000 0.990 133 T CA -0.271 61.890 62.100 0.102 0.000 0.960 133 T CB 0.832 69.740 68.868 0.066 0.000 0.948 133 T HN 0.134 nan 8.240 nan 0.000 0.438 134 I N 3.714 124.340 120.570 0.094 0.000 2.389 134 I HA 0.441 4.612 4.170 0.002 0.000 0.288 134 I C -0.575 175.576 176.117 0.056 0.000 0.999 134 I CA -0.424 60.926 61.300 0.084 0.000 1.129 134 I CB 1.392 39.487 38.000 0.160 0.000 1.288 134 I HN 0.402 nan 8.210 nan 0.000 0.444 135 L N 5.868 127.037 121.223 -0.089 0.000 2.322 135 L HA 0.956 5.297 4.340 0.002 0.000 0.281 135 L C 0.399 177.000 176.870 -0.449 0.000 1.014 135 L CA -0.285 54.398 54.840 -0.262 0.000 0.815 135 L CB 1.711 43.659 42.059 -0.185 0.000 1.247 135 L HN 0.799 nan 8.230 nan 0.000 0.421 136 G N 0.997 109.210 108.800 -0.979 0.000 2.606 136 G HA2 0.612 4.573 3.960 0.002 0.000 0.300 136 G HA3 0.612 4.573 3.960 0.002 0.000 0.300 136 G C -1.591 172.774 174.900 -0.892 0.000 1.360 136 G CA -0.331 44.266 45.100 -0.837 0.000 0.783 136 G HN 0.312 nan 8.290 nan 0.000 0.484 137 T N 0.258 114.637 114.554 -0.292 0.000 2.881 137 T HA 0.523 4.874 4.350 0.002 0.000 0.290 137 T C -0.130 174.704 174.700 0.223 0.000 1.000 137 T CA -0.326 61.767 62.100 -0.012 0.000 0.978 137 T CB 1.789 70.641 68.868 -0.028 0.000 0.997 137 T HN 0.505 nan 8.240 nan 0.000 0.443 138 V N 4.114 124.241 119.914 0.355 0.000 2.572 138 V HA 0.168 4.289 4.120 0.002 0.000 0.291 138 V C 0.854 176.980 176.094 0.053 0.000 1.039 138 V CA -0.339 62.086 62.300 0.209 0.000 1.055 138 V CB 0.272 32.208 31.823 0.188 0.000 0.969 138 V HN 0.731 nan 8.190 nan 0.000 0.482 139 K N 5.177 125.561 120.400 -0.027 0.000 2.276 139 K HA 0.234 4.555 4.320 0.002 0.000 0.259 139 K C -2.378 174.171 176.600 -0.086 0.000 1.001 139 K CA -1.242 55.014 56.287 -0.051 0.000 0.927 139 K CB 0.111 32.572 32.500 -0.064 0.000 0.969 139 K HN 0.425 nan 8.250 nan 0.000 0.490 140 P HA -0.003 nan 4.420 nan 0.000 0.269 140 P C -0.988 176.256 177.300 -0.093 0.000 1.209 140 P CA 0.182 63.247 63.100 -0.058 0.000 0.776 140 P CB 0.204 31.885 31.700 -0.031 0.000 0.876 141 N N -1.234 117.408 118.700 -0.097 0.000 2.721 141 N HA -0.195 4.546 4.740 0.002 0.000 0.249 141 N C -0.158 175.246 175.510 -0.176 0.000 1.072 141 N CA 0.277 53.264 53.050 -0.105 0.000 0.710 141 N CB -1.499 36.950 38.487 -0.063 0.000 0.993 141 N HN 0.555 nan 8.380 nan 0.000 0.547 142 A N -0.028 122.590 122.820 -0.337 0.000 2.445 142 A HA 0.311 4.631 4.320 0.002 0.000 0.242 142 A C 1.238 178.572 177.584 -0.415 0.000 1.075 142 A CA 0.466 52.202 52.037 -0.501 0.000 0.777 142 A CB 0.406 18.831 19.000 -0.959 0.000 1.013 142 A HN 0.465 nan 8.150 nan 0.000 0.493 143 N N -0.221 118.353 118.700 -0.209 0.000 2.510 143 N HA 0.080 4.821 4.740 0.002 0.000 0.186 143 N C 0.244 175.860 175.510 0.177 0.000 1.051 143 N CA 0.855 53.905 53.050 0.001 0.000 0.877 143 N CB 0.273 38.753 38.487 -0.012 0.000 1.183 143 N HN 0.810 nan 8.380 nan 0.000 0.443 144 R N -0.573 119.990 120.500 0.105 0.000 2.692 144 R HA 0.483 4.824 4.340 0.002 0.000 0.269 144 R C -1.636 174.690 176.300 0.043 0.000 1.030 144 R CA -0.742 55.436 56.100 0.130 0.000 0.882 144 R CB 0.826 31.140 30.300 0.022 0.000 1.250 144 R HN -0.060 nan 8.270 nan 0.000 0.465 145 I N 0.760 121.302 120.570 -0.047 0.000 2.730 145 I HA 0.725 4.896 4.170 0.002 0.000 0.298 145 I C -0.895 175.091 176.117 -0.219 0.000 1.089 145 I CA -1.132 60.070 61.300 -0.165 0.000 1.041 145 I CB 2.444 40.230 38.000 -0.357 0.000 1.235 145 I HN 0.905 nan 8.210 nan 0.000 0.423 146 A N 6.366 129.089 122.820 -0.161 0.000 2.427 146 A HA 0.792 5.113 4.320 0.002 0.000 0.298 146 A C -1.324 176.187 177.584 -0.121 0.000 1.036 146 A CA -0.437 51.484 52.037 -0.193 0.000 0.701 146 A CB 1.271 20.209 19.000 -0.103 0.000 1.250 146 A HN 0.626 nan 8.150 nan 0.000 0.412 147 L N 2.360 123.500 121.223 -0.139 0.000 2.296 147 L HA 0.480 4.821 4.340 0.002 0.000 0.286 147 L C -0.945 175.807 176.870 -0.198 0.000 1.023 147 L CA -0.629 54.107 54.840 -0.173 0.000 0.812 147 L CB 1.734 43.687 42.059 -0.176 0.000 1.223 147 L HN 0.621 nan 8.230 nan 0.000 0.421 148 D N 4.098 124.394 120.400 -0.173 0.000 2.454 148 D HA 0.281 4.922 4.640 0.002 0.000 0.247 148 D C -0.787 175.438 176.300 -0.124 0.000 1.129 148 D CA -0.247 53.737 54.000 -0.027 0.000 0.877 148 D CB 1.539 42.401 40.800 0.102 0.000 1.082 148 D HN 0.146 nan 8.370 nan 0.000 0.537 149 F N 1.892 121.823 119.950 -0.032 0.000 2.438 149 F HA 0.162 4.690 4.527 0.001 0.000 0.360 149 F C 1.188 177.034 175.800 0.076 0.000 1.118 149 F CA -0.183 57.834 58.000 0.028 0.000 1.164 149 F CB 0.795 39.799 39.000 0.006 0.000 1.131 149 F HN -0.018 nan 8.300 nan 0.000 0.527 150 Q N 2.919 122.829 119.800 0.183 0.000 2.274 150 Q HA 0.486 4.827 4.340 0.002 0.000 0.260 150 Q C -0.333 175.741 176.000 0.124 0.000 0.974 150 Q CA -1.039 54.838 55.803 0.123 0.000 0.876 150 Q CB 2.339 31.111 28.738 0.057 0.000 1.297 150 Q HN 0.511 nan 8.270 nan 0.000 0.446 151 R N 1.586 122.143 120.500 0.095 0.000 2.363 151 R HA 0.415 4.756 4.340 0.002 0.000 0.297 151 R C 0.262 176.583 176.300 0.035 0.000 1.208 151 R CA 0.511 56.654 56.100 0.071 0.000 1.121 151 R CB 0.003 30.350 30.300 0.078 0.000 1.124 151 R HN 0.891 nan 8.270 nan 0.000 0.561 152 G N 3.504 112.320 108.800 0.025 0.000 2.622 152 G HA2 -0.491 3.470 3.960 0.002 0.000 0.307 152 G HA3 -0.491 3.470 3.960 0.002 0.000 0.307 152 G C 0.613 175.511 174.900 -0.004 0.000 1.226 152 G CA 0.705 45.810 45.100 0.007 0.000 0.997 152 G HN 0.645 nan 8.290 nan 0.000 0.551 153 N N 1.292 119.980 118.700 -0.019 0.000 2.494 153 N HA 0.080 4.821 4.740 0.002 0.000 0.182 153 N C 0.356 175.826 175.510 -0.067 0.000 1.076 153 N CA 1.278 54.303 53.050 -0.041 0.000 0.908 153 N CB -0.025 38.433 38.487 -0.049 0.000 0.967 153 N HN 0.487 nan 8.380 nan 0.000 0.449 154 D N -0.451 119.920 120.400 -0.047 0.000 2.339 154 D HA 0.121 4.762 4.640 0.002 0.000 0.245 154 D C -0.593 175.689 176.300 -0.030 0.000 1.115 154 D CA -0.138 53.824 54.000 -0.063 0.000 0.917 154 D CB 1.618 42.405 40.800 -0.020 0.000 1.192 154 D HN -0.231 nan 8.370 nan 0.000 0.428 155 V N 2.387 122.262 119.914 -0.065 0.000 2.311 155 V HA 0.322 4.443 4.120 0.002 0.000 0.275 155 V C 1.201 177.395 176.094 0.167 0.000 1.022 155 V CA -0.473 61.857 62.300 0.050 0.000 0.830 155 V CB 0.920 32.762 31.823 0.032 0.000 1.012 155 V HN 0.709 nan 8.190 nan 0.000 0.452 156 A N 4.788 127.755 122.820 0.245 0.000 1.902 156 A HA 0.016 4.337 4.320 0.002 0.000 0.217 156 A C 0.670 178.534 177.584 0.467 0.000 1.181 156 A CA 1.615 53.862 52.037 0.349 0.000 0.623 156 A CB -0.034 19.198 19.000 0.387 0.000 0.818 156 A HN 0.730 nan 8.150 nan 0.000 0.443 157 F N -0.431 119.608 119.950 0.149 0.000 2.730 157 F HA 0.493 5.021 4.527 0.001 0.000 0.335 157 F C -1.121 174.737 175.800 0.097 0.000 1.212 157 F CA -1.780 56.166 58.000 -0.091 0.000 1.016 157 F CB 0.742 39.363 39.000 -0.631 0.000 1.290 157 F HN 0.223 nan 8.300 nan 0.000 0.495 158 H N 6.468 125.461 119.070 -0.127 0.000 2.556 158 H HA 0.479 5.036 4.556 0.002 0.000 0.310 158 H C -1.839 173.235 175.328 -0.423 0.000 1.057 158 H CA -0.577 55.372 56.048 -0.165 0.000 1.264 158 H CB 0.922 30.777 29.762 0.154 0.000 1.404 158 H HN 0.496 nan 8.280 nan 0.000 0.462 159 F N 6.053 125.450 119.950 -0.923 0.000 2.403 159 F HA 0.332 4.860 4.527 0.003 0.000 0.355 159 F C -0.999 174.400 175.800 -0.669 0.000 1.119 159 F CA -0.570 56.964 58.000 -0.776 0.000 1.007 159 F CB 0.690 39.207 39.000 -0.805 0.000 1.194 159 F HN 0.695 nan 8.300 nan 0.000 0.443 160 N N 7.871 125.983 118.700 -0.979 0.000 2.727 160 N HA 0.341 5.082 4.740 0.002 0.000 0.252 160 N C -3.016 172.120 175.510 -0.622 0.000 1.283 160 N CA -1.816 50.770 53.050 -0.772 0.000 0.782 160 N CB 1.276 39.300 38.487 -0.772 0.000 1.199 160 N HN 0.203 nan 8.380 nan 0.000 0.520 161 P HA 0.060 nan 4.420 nan 0.000 0.267 161 P C -0.968 176.207 177.300 -0.209 0.000 1.209 161 P CA 0.369 63.174 63.100 -0.492 0.000 0.763 161 P CB 0.447 31.618 31.700 -0.882 0.000 0.816 162 R N 2.988 123.439 120.500 -0.082 0.000 2.393 162 R HA 0.361 4.702 4.340 0.002 0.000 0.315 162 R C 0.186 176.381 176.300 -0.175 0.000 0.952 162 R CA -0.490 55.578 56.100 -0.053 0.000 0.842 162 R CB 0.790 31.038 30.300 -0.087 0.000 1.163 162 R HN 0.400 nan 8.270 nan 0.000 0.450 163 F N 0.665 120.564 119.950 -0.084 0.000 2.664 163 F HA 0.106 4.634 4.527 0.001 0.000 0.296 163 F C 0.889 176.567 175.800 -0.203 0.000 1.125 163 F CA 0.466 58.361 58.000 -0.174 0.000 1.444 163 F CB 0.404 39.383 39.000 -0.034 0.000 1.114 163 F HN 0.453 nan 8.300 nan 0.000 0.576 164 N N 0.424 119.131 118.700 0.013 0.000 2.751 164 N HA 0.030 4.771 4.740 0.002 0.000 0.234 164 N C -1.204 174.278 175.510 -0.046 0.000 1.403 164 N CA -0.008 53.024 53.050 -0.031 0.000 0.747 164 N CB 0.289 38.778 38.487 0.004 0.000 1.326 164 N HN 0.059 nan 8.380 nan 0.000 0.532 165 E N 2.295 122.446 120.200 -0.081 0.000 2.063 165 E HA 0.158 4.509 4.350 0.002 0.000 0.265 165 E C -0.464 176.097 176.600 -0.066 0.000 0.919 165 E CA -0.352 56.006 56.400 -0.069 0.000 0.756 165 E CB 0.208 29.860 29.700 -0.081 0.000 1.120 165 E HN 0.465 nan 8.360 nan 0.000 0.414 166 N N 4.760 123.431 118.700 -0.048 0.000 2.727 166 N HA -0.241 4.500 4.740 0.002 0.000 0.249 166 N C -0.688 174.793 175.510 -0.049 0.000 1.048 166 N CA 1.076 54.101 53.050 -0.042 0.000 0.714 166 N CB -1.209 37.255 38.487 -0.038 0.000 0.959 166 N HN 0.785 nan 8.380 nan 0.000 0.544 167 N N -1.989 116.679 118.700 -0.052 0.000 2.741 167 N HA -0.204 4.537 4.740 0.002 0.000 0.251 167 N C -0.622 174.839 175.510 -0.081 0.000 1.112 167 N CA 1.092 54.108 53.050 -0.056 0.000 0.750 167 N CB -0.399 38.063 38.487 -0.040 0.000 1.119 167 N HN 0.536 nan 8.380 nan 0.000 0.561 168 R N 0.559 120.994 120.500 -0.109 0.000 2.803 168 R HA 0.491 4.832 4.340 0.002 0.000 0.276 168 R C 0.393 176.539 176.300 -0.256 0.000 0.978 168 R CA -0.599 55.409 56.100 -0.153 0.000 0.939 168 R CB 1.671 31.900 30.300 -0.119 0.000 1.179 168 R HN 0.069 nan 8.270 nan 0.000 0.472 169 R N 0.617 120.877 120.500 -0.402 0.000 2.338 169 R HA 0.612 4.953 4.340 0.002 0.000 0.317 169 R C -0.675 175.284 176.300 -0.569 0.000 0.968 169 R CA -0.805 54.801 56.100 -0.822 0.000 0.849 169 R CB 1.938 31.346 30.300 -1.485 0.000 1.128 169 R HN 0.286 nan 8.270 nan 0.000 0.448 170 V N 4.833 124.529 119.914 -0.362 0.000 3.048 170 V HA 0.470 4.591 4.120 0.002 0.000 0.303 170 V C -1.238 174.892 176.094 0.060 0.000 1.214 170 V CA -0.818 61.455 62.300 -0.045 0.000 0.984 170 V CB 2.581 34.355 31.823 -0.081 0.000 1.054 170 V HN 0.652 nan 8.190 nan 0.000 0.430 171 I N 5.607 126.197 120.570 0.032 0.000 2.321 171 I HA 0.470 4.641 4.170 0.002 0.000 0.291 171 I C -0.490 175.530 176.117 -0.161 0.000 0.998 171 I CA -0.731 60.465 61.300 -0.172 0.000 1.227 171 I CB 1.747 39.573 38.000 -0.289 0.000 1.368 171 I HN 0.293 nan 8.210 nan 0.000 0.466 172 V N 6.052 125.830 119.914 -0.226 0.000 2.394 172 V HA 0.319 4.440 4.120 0.002 0.000 0.282 172 V C -0.212 175.791 176.094 -0.153 0.000 1.031 172 V CA -0.395 61.822 62.300 -0.138 0.000 0.881 172 V CB 1.381 33.124 31.823 -0.133 0.000 0.982 172 V HN 0.808 nan 8.190 nan 0.000 0.451 173 C N 5.037 124.350 119.300 0.022 0.000 2.456 173 C HA 0.803 5.264 4.460 0.002 0.000 0.325 173 C C 0.227 175.370 174.990 0.255 0.000 1.217 173 C CA -0.509 58.570 59.018 0.102 0.000 1.687 173 C CB 1.297 29.207 27.740 0.284 0.000 2.270 173 C HN 0.961 nan 8.230 nan 0.000 0.499 174 N N -0.275 118.586 118.700 0.268 0.000 3.179 174 N HA 0.538 5.279 4.740 0.002 0.000 0.250 174 N C -1.654 174.213 175.510 0.596 0.000 1.507 174 N CA -0.211 53.123 53.050 0.473 0.000 0.883 174 N CB 2.133 40.822 38.487 0.337 0.000 1.435 174 N HN 0.621 nan 8.380 nan 0.000 0.532 175 T N 0.875 115.812 114.554 0.640 0.000 2.886 175 T HA 0.418 4.769 4.350 0.002 0.000 0.292 175 T C -0.900 173.947 174.700 0.244 0.000 1.012 175 T CA -0.560 61.819 62.100 0.465 0.000 0.982 175 T CB 1.532 70.652 68.868 0.421 0.000 1.018 175 T HN 0.332 nan 8.240 nan 0.000 0.451 176 K N 3.564 123.864 120.400 -0.166 0.000 2.307 176 K HA 0.642 4.963 4.320 0.002 0.000 0.263 176 K C -1.332 175.107 176.600 -0.269 0.000 0.973 176 K CA -0.634 55.302 56.287 -0.585 0.000 0.846 176 K CB 0.636 32.334 32.500 -1.336 0.000 1.100 176 K HN 0.497 nan 8.250 nan 0.000 0.438 177 L N 3.966 125.079 121.223 -0.183 0.000 2.356 177 L HA 0.290 4.631 4.340 0.002 0.000 0.277 177 L C -0.503 176.302 176.870 -0.108 0.000 0.996 177 L CA -0.807 53.975 54.840 -0.096 0.000 0.822 177 L CB 1.861 43.904 42.059 -0.025 0.000 1.256 177 L HN 0.767 nan 8.230 nan 0.000 0.413 178 D N 2.400 122.745 120.400 -0.092 0.000 2.701 178 D HA -0.235 4.406 4.640 0.002 0.000 0.235 178 D C 0.425 176.662 176.300 -0.105 0.000 1.155 178 D CA 1.034 54.987 54.000 -0.078 0.000 0.649 178 D CB -0.822 39.950 40.800 -0.047 0.000 1.050 178 D HN 0.825 nan 8.370 nan 0.000 0.425 179 N N -1.248 117.351 118.700 -0.167 0.000 2.878 179 N HA -0.186 4.555 4.740 0.002 0.000 0.247 179 N C -1.130 174.240 175.510 -0.234 0.000 1.021 179 N CA 1.024 53.951 53.050 -0.205 0.000 0.873 179 N CB -0.612 37.803 38.487 -0.119 0.000 1.128 179 N HN 0.403 nan 8.380 nan 0.000 0.571 180 N N -0.092 118.473 118.700 -0.224 0.000 2.392 180 N HA 0.269 5.010 4.740 0.002 0.000 0.283 180 N C -0.381 175.020 175.510 -0.182 0.000 1.003 180 N CA -0.273 52.690 53.050 -0.145 0.000 0.892 180 N CB 0.380 38.843 38.487 -0.040 0.000 1.193 180 N HN 0.142 nan 8.380 nan 0.000 0.487 181 W N 0.956 122.257 121.300 0.001 0.000 2.190 181 W HA 0.382 5.043 4.660 0.001 0.000 0.330 181 W C 1.410 177.950 176.519 0.036 0.000 1.299 181 W CA -0.253 57.097 57.345 0.008 0.000 1.215 181 W CB 0.695 30.146 29.460 -0.015 0.000 1.147 181 W HN 0.500 nan 8.180 nan 0.000 0.563 182 G N 1.612 110.626 108.800 0.356 0.000 2.630 182 G HA2 0.251 4.212 3.960 0.002 0.000 0.223 182 G HA3 0.251 4.212 3.960 0.002 0.000 0.223 182 G C -0.749 174.283 174.900 0.220 0.000 1.434 182 G CA -1.021 44.221 45.100 0.237 0.000 1.057 182 G HN 0.512 nan 8.290 nan 0.000 0.570 183 R N 0.743 121.349 120.500 0.177 0.000 2.401 183 R HA 0.134 4.475 4.340 0.002 0.000 0.299 183 R C -0.372 176.035 176.300 0.178 0.000 1.064 183 R CA 0.118 56.304 56.100 0.144 0.000 1.000 183 R CB 0.149 30.513 30.300 0.106 0.000 0.973 183 R HN 0.469 nan 8.270 nan 0.000 0.438 184 E N 3.384 123.667 120.200 0.137 0.000 2.338 184 E HA 0.017 4.368 4.350 0.002 0.000 0.272 184 E C -0.734 175.955 176.600 0.148 0.000 1.029 184 E CA 0.139 56.622 56.400 0.138 0.000 0.872 184 E CB 1.044 30.780 29.700 0.060 0.000 1.015 184 E HN 0.546 nan 8.360 nan 0.000 0.417 185 E N 3.052 123.378 120.200 0.210 0.000 2.129 185 E HA 0.271 4.622 4.350 0.002 0.000 0.268 185 E C -0.669 176.019 176.600 0.147 0.000 0.900 185 E CA -0.415 56.100 56.400 0.192 0.000 0.755 185 E CB 1.427 31.296 29.700 0.282 0.000 1.117 185 E HN 0.165 nan 8.360 nan 0.000 0.410 186 R N 2.150 122.704 120.500 0.090 0.000 2.460 186 R HA 0.281 4.622 4.340 0.002 0.000 0.303 186 R C -0.561 175.772 176.300 0.055 0.000 0.968 186 R CA -0.787 55.344 56.100 0.051 0.000 0.889 186 R CB 1.282 31.595 30.300 0.023 0.000 1.123 186 R HN 0.279 nan 8.270 nan 0.000 0.455 187 Q N 0.886 120.713 119.800 0.044 0.000 2.327 187 Q HA 0.272 4.613 4.340 0.002 0.000 0.270 187 Q C -0.587 175.442 176.000 0.050 0.000 1.022 187 Q CA -0.144 55.690 55.803 0.051 0.000 0.773 187 Q CB 1.996 30.773 28.738 0.065 0.000 1.251 187 Q HN 0.575 nan 8.270 nan 0.000 0.457 188 S N 1.964 117.690 115.700 0.044 0.000 2.470 188 S HA 0.080 4.551 4.470 0.002 0.000 0.225 188 S C 0.305 174.952 174.600 0.078 0.000 1.006 188 S CA 0.047 58.273 58.200 0.043 0.000 0.934 188 S CB 0.307 63.517 63.200 0.017 0.000 0.778 188 S HN 0.549 nan 8.310 nan 0.000 0.517 189 V N 2.758 122.713 119.914 0.067 0.000 2.529 189 V HA 0.111 4.232 4.120 0.002 0.000 0.292 189 V C -0.523 175.633 176.094 0.105 0.000 1.028 189 V CA 0.498 62.837 62.300 0.066 0.000 1.074 189 V CB -0.157 31.680 31.823 0.022 0.000 0.958 189 V HN 0.383 nan 8.190 nan 0.000 0.481 190 F N 8.395 128.304 119.950 -0.068 0.000 2.810 190 F HA 0.500 5.028 4.527 0.002 0.000 0.373 190 F C -1.507 174.232 175.800 -0.103 0.000 1.174 190 F CA -1.804 56.148 58.000 -0.080 0.000 1.141 190 F CB 2.016 40.954 39.000 -0.104 0.000 1.420 190 F HN 0.428 nan 8.300 nan 0.000 0.518 191 P HA 0.029 nan 4.420 nan 0.000 0.241 191 P C -0.177 176.842 177.300 -0.468 0.000 1.191 191 P CA 0.576 63.427 63.100 -0.415 0.000 0.771 191 P CB -0.021 31.361 31.700 -0.531 0.000 0.929 192 F N 1.022 120.761 119.950 -0.352 0.000 2.371 192 F HA 0.392 4.920 4.527 0.002 0.000 0.329 192 F C 1.000 176.936 175.800 0.227 0.000 1.107 192 F CA -0.358 57.559 58.000 -0.138 0.000 1.137 192 F CB 0.881 39.658 39.000 -0.372 0.000 1.214 192 F HN -0.239 nan 8.300 nan 0.000 0.536 193 E N 0.123 120.630 120.200 0.512 0.000 2.308 193 E HA 0.267 4.618 4.350 0.002 0.000 0.275 193 E C -1.252 175.574 176.600 0.377 0.000 0.890 193 E CA -0.918 55.763 56.400 0.467 0.000 0.754 193 E CB 1.982 31.843 29.700 0.270 0.000 1.207 193 E HN 0.414 nan 8.360 nan 0.000 0.426 194 S N 0.865 116.734 115.700 0.280 0.000 2.563 194 S HA 0.218 4.689 4.470 0.002 0.000 0.294 194 S C 1.242 175.891 174.600 0.081 0.000 1.279 194 S CA 1.277 59.510 58.200 0.056 0.000 1.069 194 S CB 0.409 63.589 63.200 -0.033 0.000 0.828 194 S HN 0.926 nan 8.310 nan 0.000 0.497 195 G N 2.927 111.762 108.800 0.057 0.000 2.199 195 G HA2 -0.228 3.733 3.960 0.002 0.000 0.254 195 G HA3 -0.228 3.733 3.960 0.002 0.000 0.254 195 G C -0.104 174.848 174.900 0.087 0.000 0.982 195 G CA 0.109 45.244 45.100 0.058 0.000 0.632 195 G HN 0.598 nan 8.290 nan 0.000 0.529 196 K N 1.422 121.909 120.400 0.144 0.000 2.156 196 K HA 0.514 4.835 4.320 0.002 0.000 0.254 196 K C -2.578 174.138 176.600 0.194 0.000 0.950 196 K CA -1.971 54.405 56.287 0.149 0.000 0.849 196 K CB 2.535 35.131 32.500 0.160 0.000 1.100 196 K HN 0.036 nan 8.250 nan 0.000 0.434 197 P HA 0.104 nan 4.420 nan 0.000 0.275 197 P C -1.072 176.301 177.300 0.121 0.000 1.227 197 P CA -0.108 63.006 63.100 0.024 0.000 0.781 197 P CB 0.264 31.942 31.700 -0.038 0.000 0.906 198 F N -0.470 119.533 119.950 0.087 0.000 2.613 198 F HA 0.773 5.301 4.527 0.001 0.000 0.314 198 F C -0.802 175.040 175.800 0.070 0.000 1.075 198 F CA -1.581 56.475 58.000 0.092 0.000 0.945 198 F CB 2.037 41.179 39.000 0.238 0.000 1.310 198 F HN 0.150 nan 8.300 nan 0.000 0.467 199 K N 2.838 123.402 120.400 0.274 0.000 2.463 199 K HA 0.659 4.980 4.320 0.002 0.000 0.255 199 K C -1.889 174.882 176.600 0.285 0.000 0.942 199 K CA -0.531 55.876 56.287 0.200 0.000 0.814 199 K CB 1.474 34.017 32.500 0.071 0.000 1.122 199 K HN 0.848 nan 8.250 nan 0.000 0.425 200 I N 4.030 124.799 120.570 0.332 0.000 2.354 200 I HA 0.223 4.393 4.170 0.002 0.000 0.292 200 I C -0.384 175.798 176.117 0.110 0.000 0.989 200 I CA -0.671 60.744 61.300 0.191 0.000 1.188 200 I CB 1.831 39.940 38.000 0.183 0.000 1.342 200 I HN 0.499 nan 8.210 nan 0.000 0.457 201 Q N 5.413 125.251 119.800 0.064 0.000 2.333 201 Q HA 0.544 4.885 4.340 0.002 0.000 0.268 201 Q C -1.236 174.811 176.000 0.077 0.000 1.007 201 Q CA -0.711 55.140 55.803 0.080 0.000 0.810 201 Q CB 3.068 31.850 28.738 0.074 0.000 1.264 201 Q HN 0.425 nan 8.270 nan 0.000 0.452 202 V N 3.940 123.937 119.914 0.137 0.000 2.334 202 V HA 0.293 4.414 4.120 0.002 0.000 0.281 202 V C -0.772 175.435 176.094 0.189 0.000 1.016 202 V CA -0.731 61.674 62.300 0.174 0.000 0.832 202 V CB 1.207 33.192 31.823 0.270 0.000 0.999 202 V HN 0.568 nan 8.190 nan 0.000 0.439 203 L N 6.953 128.268 121.223 0.153 0.000 2.264 203 L HA 0.573 4.913 4.340 0.002 0.000 0.289 203 L C -0.117 176.816 176.870 0.105 0.000 1.044 203 L CA 0.141 55.054 54.840 0.122 0.000 0.807 203 L CB 1.620 43.731 42.059 0.088 0.000 1.192 203 L HN 0.438 nan 8.230 nan 0.000 0.425 204 V N 5.656 125.616 119.914 0.077 0.000 2.455 204 V HA 0.342 4.463 4.120 0.002 0.000 0.273 204 V C 0.379 176.457 176.094 -0.027 0.000 1.045 204 V CA -0.458 61.825 62.300 -0.028 0.000 0.976 204 V CB 0.476 32.271 31.823 -0.047 0.000 0.993 204 V HN 0.732 nan 8.190 nan 0.000 0.475 205 E N 5.820 125.994 120.200 -0.043 0.000 2.281 205 E HA 0.371 4.722 4.350 0.002 0.000 0.257 205 E C -1.836 174.778 176.600 0.024 0.000 0.971 205 E CA -1.989 54.407 56.400 -0.006 0.000 0.839 205 E CB 1.453 31.158 29.700 0.008 0.000 1.238 205 E HN 0.233 nan 8.360 nan 0.000 0.412 206 P HA -0.118 nan 4.420 nan 0.000 0.216 206 P C 0.271 177.600 177.300 0.049 0.000 1.150 206 P CA 1.466 64.572 63.100 0.010 0.000 0.837 206 P CB 0.337 32.035 31.700 -0.004 0.000 0.786 207 D N -3.762 116.621 120.400 -0.028 0.000 2.474 207 D HA 0.108 4.749 4.640 0.002 0.000 0.213 207 D C 0.389 176.169 176.300 -0.866 0.000 1.120 207 D CA 0.384 54.228 54.000 -0.259 0.000 0.836 207 D CB 0.420 41.058 40.800 -0.269 0.000 1.019 207 D HN 0.306 nan 8.370 nan 0.000 0.507 208 H N -0.793 117.897 119.070 -0.633 0.000 3.037 208 H HA 0.217 4.774 4.556 0.001 0.000 0.355 208 H C -0.866 173.996 175.328 -0.776 0.000 1.263 208 H CA -0.643 54.942 56.048 -0.771 0.000 1.129 208 H CB 0.873 30.448 29.762 -0.311 0.000 1.861 208 H HN -0.218 nan 8.280 nan 0.000 0.546 209 F N 1.298 120.993 119.950 -0.426 0.000 2.412 209 F HA 0.251 4.779 4.527 0.001 0.000 0.348 209 F C 0.805 176.521 175.800 -0.140 0.000 1.102 209 F CA -0.089 57.748 58.000 -0.273 0.000 1.196 209 F CB 0.936 39.594 39.000 -0.570 0.000 1.144 209 F HN 0.149 nan 8.300 nan 0.000 0.541 210 K N 3.031 123.508 120.400 0.128 0.000 2.358 210 K HA 0.640 4.961 4.320 0.002 0.000 0.260 210 K C -1.697 174.983 176.600 0.133 0.000 0.956 210 K CA -0.533 55.836 56.287 0.136 0.000 0.834 210 K CB 1.334 33.904 32.500 0.117 0.000 1.102 210 K HN 0.488 nan 8.250 nan 0.000 0.431 211 V N 3.105 123.071 119.914 0.087 0.000 2.417 211 V HA 0.639 4.760 4.120 0.002 0.000 0.291 211 V C -0.392 175.672 176.094 -0.050 0.000 1.024 211 V CA -0.835 61.465 62.300 0.001 0.000 0.861 211 V CB 1.271 33.051 31.823 -0.071 0.000 0.985 211 V HN 0.908 nan 8.190 nan 0.000 0.436 212 A N 4.562 127.374 122.820 -0.013 0.000 2.365 212 A HA 0.897 5.218 4.320 0.002 0.000 0.318 212 A C -0.947 176.615 177.584 -0.036 0.000 1.091 212 A CA -0.582 51.444 52.037 -0.018 0.000 0.763 212 A CB 1.794 20.822 19.000 0.047 0.000 1.248 212 A HN 0.643 nan 8.150 nan 0.000 0.442 213 V N 2.927 122.793 119.914 -0.079 0.000 2.448 213 V HA 0.332 4.453 4.120 0.002 0.000 0.295 213 V C -0.261 175.780 176.094 -0.088 0.000 1.025 213 V CA -0.740 61.492 62.300 -0.114 0.000 0.859 213 V CB 1.252 32.872 31.823 -0.340 0.000 0.988 213 V HN 0.989 nan 8.190 nan 0.000 0.431 214 N N 3.875 122.559 118.700 -0.026 0.000 2.727 214 N HA -0.197 4.544 4.740 0.002 0.000 0.249 214 N C 0.301 175.806 175.510 -0.009 0.000 1.048 214 N CA 1.209 54.252 53.050 -0.011 0.000 0.714 214 N CB -0.967 37.502 38.487 -0.030 0.000 0.959 214 N HN 0.960 nan 8.380 nan 0.000 0.544 215 D N -3.879 116.523 120.400 0.004 0.000 3.028 215 D HA -0.200 4.441 4.640 0.002 0.000 0.207 215 D C 0.071 176.382 176.300 0.018 0.000 1.100 215 D CA 1.616 55.625 54.000 0.015 0.000 0.995 215 D CB -1.304 39.504 40.800 0.014 0.000 1.108 215 D HN 0.725 nan 8.370 nan 0.000 0.421 216 A N 0.401 123.224 122.820 0.004 0.000 2.303 216 A HA 0.496 4.816 4.320 0.002 0.000 0.320 216 A C -0.145 177.456 177.584 0.029 0.000 1.192 216 A CA -0.512 51.535 52.037 0.017 0.000 0.821 216 A CB 0.972 19.966 19.000 -0.011 0.000 1.188 216 A HN 0.231 nan 8.150 nan 0.000 0.492 217 H N 1.847 120.910 119.070 -0.012 0.000 3.094 217 H HA 0.185 4.742 4.556 0.002 0.000 0.320 217 H C 0.489 175.817 175.328 0.000 0.000 1.000 217 H CA 0.721 56.766 56.048 -0.004 0.000 1.413 217 H CB 0.609 30.367 29.762 -0.007 0.000 1.405 217 H HN 0.579 nan 8.280 nan 0.000 0.586 218 L N 4.881 125.723 121.223 -0.636 0.000 2.541 218 L HA 0.311 4.652 4.340 0.002 0.000 0.187 218 L C -0.888 175.713 176.870 -0.448 0.000 1.098 218 L CA 0.965 55.570 54.840 -0.391 0.000 0.846 218 L CB 0.149 42.119 42.059 -0.149 0.000 1.151 218 L HN 0.712 nan 8.230 nan 0.000 0.492 219 L N -2.886 118.044 121.223 -0.488 0.000 2.838 219 L HA 0.608 4.949 4.340 0.002 0.000 0.266 219 L C -1.322 175.566 176.870 0.031 0.000 1.040 219 L CA -0.687 54.084 54.840 -0.116 0.000 0.906 219 L CB 1.423 43.545 42.059 0.107 0.000 1.501 219 L HN 0.059 nan 8.230 nan 0.000 0.407 220 Q N 0.172 120.050 119.800 0.129 0.000 2.387 220 Q HA 0.597 4.937 4.340 0.002 0.000 0.273 220 Q C -2.002 174.105 176.000 0.179 0.000 1.089 220 Q CA -0.672 55.198 55.803 0.111 0.000 0.824 220 Q CB 3.139 31.836 28.738 -0.067 0.000 1.367 220 Q HN 0.689 nan 8.270 nan 0.000 0.443 221 Y N 1.649 121.933 120.300 -0.026 0.000 2.322 221 Y HA 0.210 4.761 4.550 0.001 0.000 0.324 221 Y C -0.608 175.240 175.900 -0.085 0.000 1.027 221 Y CA -0.723 57.334 58.100 -0.071 0.000 1.179 221 Y CB 1.062 39.279 38.460 -0.405 0.000 1.136 221 Y HN 0.662 nan 8.280 nan 0.000 0.449 222 N N 4.282 122.810 118.700 -0.286 0.000 2.412 222 N HA -0.069 4.672 4.740 0.002 0.000 0.254 222 N C -0.656 174.606 175.510 -0.412 0.000 1.232 222 N CA 0.124 52.891 53.050 -0.472 0.000 0.880 222 N CB 0.427 38.694 38.487 -0.366 0.000 1.076 222 N HN 0.703 nan 8.380 nan 0.000 0.458 223 H N 4.270 123.184 119.070 -0.261 0.000 3.026 223 H HA 0.027 4.584 4.556 0.001 0.000 0.289 223 H C 0.920 176.210 175.328 -0.063 0.000 1.022 223 H CA 0.447 56.431 56.048 -0.107 0.000 1.477 223 H CB 0.709 30.361 29.762 -0.184 0.000 1.510 223 H HN 0.547 nan 8.280 nan 0.000 0.535 224 R N 2.031 122.636 120.500 0.174 0.000 2.105 224 R HA 0.098 4.439 4.340 0.002 0.000 0.214 224 R C 0.343 176.720 176.300 0.129 0.000 1.091 224 R CA 0.223 56.395 56.100 0.121 0.000 1.007 224 R CB 0.501 30.895 30.300 0.157 0.000 0.912 224 R HN 0.172 nan 8.270 nan 0.000 0.450 225 V N 2.819 122.845 119.914 0.186 0.000 2.455 225 V HA 0.045 4.166 4.120 0.002 0.000 0.273 225 V C 0.826 176.954 176.094 0.057 0.000 1.045 225 V CA 0.475 62.851 62.300 0.127 0.000 0.976 225 V CB 1.351 33.275 31.823 0.169 0.000 0.993 225 V HN 0.253 nan 8.190 nan 0.000 0.475 226 K N 2.684 123.090 120.400 0.009 0.000 2.352 226 K HA 0.181 4.501 4.320 0.002 0.000 0.194 226 K C 0.497 177.050 176.600 -0.077 0.000 1.038 226 K CA 0.108 56.365 56.287 -0.049 0.000 1.023 226 K CB 0.337 32.819 32.500 -0.030 0.000 0.840 226 K HN 0.458 nan 8.250 nan 0.000 0.519 227 K N 2.221 122.596 120.400 -0.041 0.000 2.155 227 K HA 0.149 4.470 4.320 0.002 0.000 0.240 227 K C 0.719 177.289 176.600 -0.049 0.000 1.193 227 K CA -0.143 56.120 56.287 -0.040 0.000 1.104 227 K CB 0.187 32.679 32.500 -0.013 0.000 1.558 227 K HN 0.064 nan 8.250 nan 0.000 0.313 228 L N 1.264 122.422 121.223 -0.110 0.000 2.079 228 L HA -0.263 4.078 4.340 0.002 0.000 0.210 228 L C 1.834 178.673 176.870 -0.052 0.000 1.081 228 L CA 1.227 55.988 54.840 -0.133 0.000 0.752 228 L CB -0.524 41.390 42.059 -0.243 0.000 0.896 228 L HN 0.641 nan 8.230 nan 0.000 0.433 229 N N -0.155 118.517 118.700 -0.046 0.000 2.571 229 N HA -0.178 4.563 4.740 0.002 0.000 0.189 229 N C 1.025 176.534 175.510 -0.002 0.000 1.154 229 N CA 0.836 53.872 53.050 -0.023 0.000 0.907 229 N CB -0.285 38.186 38.487 -0.027 0.000 0.977 229 N HN 0.472 nan 8.380 nan 0.000 0.449 230 E N -0.256 119.950 120.200 0.009 0.000 2.498 230 E HA 0.232 4.583 4.350 0.002 0.000 0.203 230 E C -0.168 176.465 176.600 0.055 0.000 1.013 230 E CA -0.184 56.231 56.400 0.025 0.000 0.927 230 E CB 0.473 30.184 29.700 0.018 0.000 1.012 230 E HN 0.397 nan 8.360 nan 0.000 0.482 231 I N 1.834 122.453 120.570 0.082 0.000 2.243 231 I HA 0.043 4.214 4.170 0.002 0.000 0.297 231 I C 0.524 176.727 176.117 0.144 0.000 1.161 231 I CA 0.152 61.542 61.300 0.150 0.000 1.298 231 I CB 0.630 38.770 38.000 0.233 0.000 1.475 231 I HN -0.090 nan 8.210 nan 0.000 0.561 232 S N 4.315 120.075 115.700 0.101 0.000 2.578 232 S HA 0.274 4.745 4.470 0.002 0.000 0.231 232 S C 0.261 174.898 174.600 0.062 0.000 0.994 232 S CA -0.237 58.003 58.200 0.066 0.000 0.956 232 S CB 0.097 63.320 63.200 0.038 0.000 0.870 232 S HN 0.502 nan 8.310 nan 0.000 0.494 233 K N 1.138 121.585 120.400 0.077 0.000 2.523 233 K HA 0.469 4.790 4.320 0.002 0.000 0.257 233 K C -1.899 174.702 176.600 0.002 0.000 0.932 233 K CA -0.740 55.569 56.287 0.037 0.000 0.812 233 K CB 2.363 34.871 32.500 0.014 0.000 1.326 233 K HN -0.013 nan 8.250 nan 0.000 0.433 234 L N 1.260 122.440 121.223 -0.072 0.000 2.319 234 L HA 0.565 4.906 4.340 0.002 0.000 0.281 234 L C -0.455 176.324 176.870 -0.152 0.000 1.005 234 L CA 0.112 54.789 54.840 -0.271 0.000 0.828 234 L CB 1.566 43.364 42.059 -0.434 0.000 1.227 234 L HN 0.710 nan 8.230 nan 0.000 0.415 235 G N 5.851 114.564 108.800 -0.146 0.000 2.332 235 G HA2 0.609 4.570 3.960 0.002 0.000 0.310 235 G HA3 0.609 4.570 3.960 0.002 0.000 0.310 235 G C -0.853 174.010 174.900 -0.061 0.000 1.123 235 G CA -0.403 44.661 45.100 -0.061 0.000 0.873 235 G HN 0.603 nan 8.290 nan 0.000 0.460 236 I N 2.081 122.661 120.570 0.017 0.000 2.418 236 I HA 0.466 4.637 4.170 0.002 0.000 0.287 236 I C 0.196 176.342 176.117 0.048 0.000 1.008 236 I CA -0.387 60.928 61.300 0.025 0.000 1.104 236 I CB 2.108 40.147 38.000 0.065 0.000 1.264 236 I HN 0.612 nan 8.210 nan 0.000 0.438 237 S N 3.657 119.369 115.700 0.020 0.000 2.671 237 S HA 1.023 5.494 4.470 0.002 0.000 0.277 237 S C -0.254 174.346 174.600 0.001 0.000 1.165 237 S CA -0.276 57.937 58.200 0.023 0.000 0.822 237 S CB 2.064 65.280 63.200 0.026 0.000 1.150 237 S HN 1.357 nan 8.310 nan 0.000 0.479 238 G N 0.483 109.284 108.800 0.002 0.000 2.409 238 G HA2 0.057 4.018 3.960 0.002 0.000 0.421 238 G HA3 0.057 4.018 3.960 0.002 0.000 0.421 238 G C -1.755 173.135 174.900 -0.017 0.000 1.259 238 G CA -0.324 44.766 45.100 -0.016 0.000 1.011 238 G HN 0.786 nan 8.290 nan 0.000 0.497 239 D N 1.407 121.779 120.400 -0.046 0.000 2.741 239 D HA 0.404 5.045 4.640 0.002 0.000 0.233 239 D C 0.789 177.063 176.300 -0.043 0.000 1.160 239 D CA 0.664 54.624 54.000 -0.067 0.000 1.003 239 D CB -0.359 40.361 40.800 -0.134 0.000 1.064 239 D HN 0.752 nan 8.370 nan 0.000 0.503 240 I N -3.113 117.467 120.570 0.018 0.000 2.969 240 I HA 0.483 4.654 4.170 0.002 0.000 0.307 240 I C -0.961 175.186 176.117 0.051 0.000 1.149 240 I CA -1.077 60.276 61.300 0.087 0.000 1.008 240 I CB 2.770 40.900 38.000 0.217 0.000 1.232 240 I HN -0.371 nan 8.210 nan 0.000 0.435 241 D N 4.432 124.856 120.400 0.040 0.000 2.274 241 D HA 0.416 5.057 4.640 0.002 0.000 0.239 241 D C -0.799 175.479 176.300 -0.036 0.000 1.104 241 D CA -0.004 53.993 54.000 -0.006 0.000 0.840 241 D CB 2.338 43.124 40.800 -0.023 0.000 1.100 241 D HN 0.390 nan 8.370 nan 0.000 0.477 242 L N 2.306 123.499 121.223 -0.051 0.000 2.275 242 L HA 0.276 4.617 4.340 0.002 0.000 0.288 242 L C 0.979 177.761 176.870 -0.148 0.000 1.046 242 L CA 0.250 55.029 54.840 -0.102 0.000 0.805 242 L CB 1.436 43.432 42.059 -0.104 0.000 1.193 242 L HN 0.280 nan 8.230 nan 0.000 0.426 243 T N 1.392 115.837 114.554 -0.181 0.000 3.021 243 T HA 0.193 4.543 4.350 0.002 0.000 0.245 243 T C 0.236 174.833 174.700 -0.173 0.000 1.028 243 T CA 0.585 62.587 62.100 -0.164 0.000 1.139 243 T CB 0.081 68.848 68.868 -0.169 0.000 0.884 243 T HN 0.528 nan 8.240 nan 0.000 0.457 244 S N -0.235 115.350 115.700 -0.192 0.000 2.535 244 S HA 0.681 5.152 4.470 0.002 0.000 0.272 244 S C -2.071 172.420 174.600 -0.182 0.000 1.149 244 S CA -0.569 57.524 58.200 -0.179 0.000 0.888 244 S CB 1.500 64.626 63.200 -0.124 0.000 1.110 244 S HN 0.428 nan 8.310 nan 0.000 0.463 245 A N 2.648 125.351 122.820 -0.195 0.000 2.414 245 A HA 0.836 5.157 4.320 0.002 0.000 0.286 245 A C -0.370 177.183 177.584 -0.052 0.000 1.073 245 A CA -0.191 51.780 52.037 -0.110 0.000 0.727 245 A CB 0.967 19.870 19.000 -0.162 0.000 1.215 245 A HN 1.596 nan 8.150 nan 0.000 0.430 246 S N 0.962 116.650 115.700 -0.021 0.000 2.656 246 S HA 0.928 5.399 4.470 0.002 0.000 0.273 246 S C -0.947 173.656 174.600 0.005 0.000 1.168 246 S CA -0.633 57.499 58.200 -0.114 0.000 0.817 246 S CB 1.202 64.316 63.200 -0.143 0.000 1.146 246 S HN 1.689 nan 8.310 nan 0.000 0.475 247 Y N -1.859 118.486 120.300 0.076 0.000 2.615 247 Y HA 0.915 5.465 4.550 0.001 0.000 0.341 247 Y C -0.311 175.631 175.900 0.069 0.000 1.089 247 Y CA -0.845 57.309 58.100 0.089 0.000 1.049 247 Y CB 1.373 39.901 38.460 0.114 0.000 1.296 247 Y HN 0.942 nan 8.280 nan 0.000 0.470 248 T N 1.999 116.734 114.554 0.302 0.000 2.821 248 T HA 0.555 4.906 4.350 0.002 0.000 0.306 248 T C -1.539 173.264 174.700 0.171 0.000 1.313 248 T CA -0.901 61.322 62.100 0.204 0.000 1.012 248 T CB 1.011 69.942 68.868 0.106 0.000 1.298 248 T HN 0.649 nan 8.240 nan 0.000 0.502 249 M N 3.782 123.457 119.600 0.126 0.000 2.209 249 M HA 0.484 4.965 4.480 0.002 0.000 0.355 249 M C 0.193 176.532 176.300 0.066 0.000 1.171 249 M CA -0.720 54.632 55.300 0.087 0.000 1.069 249 M CB 0.323 32.965 32.600 0.070 0.000 1.622 249 M HN 0.673 nan 8.290 nan 0.000 0.459 250 I N 0.000 120.604 120.570 0.057 0.000 2.984 250 I HA 0.000 4.171 4.170 0.002 0.000 0.288 250 I CA 0.000 61.326 61.300 0.044 0.000 1.566 250 I CB 0.000 38.026 38.000 0.044 0.000 1.214 250 I HN 0.000 nan 8.210 nan 0.000 0.494