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 1du3_1_K DATA FIRST_RESID 120 DATA SEQUENCE QRVAAHITGT RGRSNTXXXX XXXXXXALGR KINSWESSRS GHSFLSNLHL DATA SEQUENCE RNGELVIHEK GFYYIYSQTY FRFQEEIKEN TKNDKQMVQY IYKYTSYPDP DATA SEQUENCE ILLMKSARNS CWSKDAEYGL YSIYQGGIFE LKENDRIFVS VTNEHLIDMD DATA SEQUENCE HEASFFGAFL VG 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 120 Q HA 0.000 nan 4.340 nan 0.000 0.214 120 Q C 0.000 176.032 176.000 0.054 0.000 1.003 120 Q CA 0.000 55.832 55.803 0.049 0.000 1.022 120 Q CB 0.000 28.761 28.738 0.038 0.000 1.108 121 R N 0.894 121.428 120.500 0.058 0.000 2.543 121 R HA 0.371 4.711 4.340 0.000 0.000 0.277 121 R C -0.316 176.044 176.300 0.100 0.000 1.074 121 R CA 0.294 56.437 56.100 0.071 0.000 1.076 121 R CB 0.891 31.231 30.300 0.067 0.000 0.993 121 R HN -0.189 nan 8.270 nan 0.000 0.459 122 V N 3.065 123.046 119.914 0.111 0.000 2.376 122 V HA 0.777 4.897 4.120 0.000 0.000 0.287 122 V C -0.460 175.752 176.094 0.197 0.000 1.015 122 V CA -0.237 62.142 62.300 0.132 0.000 0.834 122 V CB 1.086 32.975 31.823 0.109 0.000 1.001 122 V HN 0.981 nan 8.190 nan 0.000 0.428 123 A N 4.181 127.120 122.820 0.197 0.000 2.544 123 A HA 1.023 5.343 4.320 0.000 0.000 0.291 123 A C -1.146 176.402 177.584 -0.060 0.000 1.055 123 A CA -0.083 52.089 52.037 0.225 0.000 0.651 123 A CB 1.604 20.833 19.000 0.381 0.000 1.296 123 A HN 2.019 nan 8.150 nan 0.000 0.431 124 A N 0.083 122.742 122.820 -0.268 0.000 2.565 124 A HA 0.686 5.007 4.320 0.000 0.000 0.298 124 A C -1.437 175.775 177.584 -0.620 0.000 1.062 124 A CA 0.002 51.582 52.037 -0.761 0.000 0.723 124 A CB 0.895 19.590 19.000 -0.508 0.000 1.282 124 A HN 2.211 nan 8.150 nan 0.000 0.400 125 H N 1.649 120.182 119.070 -0.895 0.000 2.744 125 H HA 0.748 5.304 4.556 0.000 0.000 0.339 125 H C -0.864 174.260 175.328 -0.339 0.000 1.004 125 H CA -0.473 55.351 56.048 -0.375 0.000 1.257 125 H CB 1.088 30.853 29.762 0.005 0.000 1.552 125 H HN 0.933 nan 8.280 nan 0.000 0.522 126 I N 2.802 122.950 120.570 -0.703 0.000 2.533 126 I HA 0.593 4.763 4.170 0.000 0.000 0.290 126 I C -0.882 174.968 176.117 -0.445 0.000 1.056 126 I CA -0.760 60.277 61.300 -0.438 0.000 1.057 126 I CB 2.329 40.140 38.000 -0.314 0.000 1.240 126 I HN 0.662 nan 8.210 nan 0.000 0.423 127 T N 1.807 116.284 114.554 -0.129 0.000 2.948 127 T HA 0.704 5.054 4.350 0.000 0.000 0.285 127 T C 0.532 175.525 174.700 0.489 0.000 1.019 127 T CA -0.525 61.673 62.100 0.165 0.000 1.013 127 T CB 1.508 70.534 68.868 0.264 0.000 1.117 127 T HN 0.922 nan 8.240 nan 0.000 0.533 128 G N 0.651 109.845 108.800 0.656 0.000 2.527 128 G HA2 0.483 4.443 3.960 0.000 0.000 0.248 128 G HA3 0.483 4.443 3.960 0.000 0.000 0.248 128 G C 0.036 175.162 174.900 0.376 0.000 1.231 128 G CA -0.324 45.103 45.100 0.545 0.000 0.838 128 G HN 1.094 nan 8.290 nan 0.000 0.570 129 T N -2.006 112.698 114.554 0.250 0.000 2.829 129 T HA 0.686 5.037 4.350 0.000 0.000 0.280 129 T C 0.289 175.082 174.700 0.156 0.000 0.999 129 T CA -0.864 61.367 62.100 0.218 0.000 0.983 129 T CB 2.340 71.303 68.868 0.158 0.000 0.968 129 T HN 0.910 nan 8.240 nan 0.000 0.446 130 R N 1.032 121.631 120.500 0.166 0.000 1.980 130 R HA 0.320 4.660 4.340 0.000 0.000 0.055 130 R C 0.341 176.713 176.300 0.120 0.000 0.677 130 R CA 0.559 56.725 56.100 0.110 0.000 2.160 130 R CB -0.457 29.893 30.300 0.083 0.000 0.954 130 R HN 1.723 nan 8.270 nan 0.000 0.527 131 G N 1.230 110.139 108.800 0.182 0.000 2.406 131 G HA2 -0.041 3.919 3.960 0.000 0.000 0.680 131 G HA3 -0.041 3.919 3.960 0.000 0.000 0.680 131 G C -1.574 173.418 174.900 0.153 0.000 1.338 131 G CA -0.313 44.892 45.100 0.174 0.000 0.941 131 G HN 0.303 nan 8.290 nan 0.000 0.633 132 R N -0.235 120.333 120.500 0.113 0.000 2.774 132 R HA 0.568 4.908 4.340 0.000 0.000 0.269 132 R C 1.106 177.357 176.300 -0.083 0.000 1.068 132 R CA 0.375 56.418 56.100 -0.095 0.000 1.180 132 R CB 0.275 30.603 30.300 0.047 0.000 1.077 132 R HN 0.995 nan 8.270 nan 0.000 0.513 133 S N 2.235 117.855 115.700 -0.133 0.000 2.585 133 S HA 0.197 4.667 4.470 0.000 0.000 0.277 133 S C -0.141 174.451 174.600 -0.015 0.000 1.241 133 S CA -1.057 57.120 58.200 -0.039 0.000 1.041 133 S CB 1.032 64.226 63.200 -0.010 0.000 0.987 133 S HN 0.655 nan 8.310 nan 0.000 0.512 134 N N 2.461 121.163 118.700 0.004 0.000 2.073 134 N HA -0.041 4.699 4.740 0.000 0.000 0.276 134 N C 0.487 176.000 175.510 0.004 0.000 1.253 134 N CA 0.835 53.888 53.050 0.005 0.000 0.815 134 N CB 0.319 38.810 38.487 0.007 0.000 1.051 134 N HN 0.928 nan 8.380 nan 0.000 0.477 147 L N 1.273 122.401 121.223 -0.159 0.000 2.352 147 L HA 0.715 5.055 4.340 0.000 0.000 0.269 147 L C 1.163 177.965 176.870 -0.114 0.000 1.034 147 L CA 0.545 55.248 54.840 -0.228 0.000 0.806 147 L CB 1.575 43.286 42.059 -0.580 0.000 1.244 147 L HN 2.015 nan 8.230 nan 0.000 0.447 148 G N 1.376 110.195 108.800 0.032 0.000 2.953 148 G HA2 -0.256 3.704 3.960 0.000 0.000 0.421 148 G HA3 -0.256 3.704 3.960 0.000 0.000 0.421 148 G C -0.563 174.410 174.900 0.121 0.000 1.531 148 G CA -0.550 44.657 45.100 0.179 0.000 0.971 148 G HN 0.584 nan 8.290 nan 0.000 0.558 149 R N 0.138 120.705 120.500 0.111 0.000 2.390 149 R HA 0.440 4.780 4.340 0.000 0.000 0.291 149 R C 0.928 177.271 176.300 0.071 0.000 1.070 149 R CA -0.191 55.943 56.100 0.055 0.000 1.014 149 R CB 0.834 31.148 30.300 0.025 0.000 1.007 149 R HN 0.688 nan 8.270 nan 0.000 0.466 150 K N 3.502 123.922 120.400 0.034 0.000 2.322 150 K HA 0.136 4.456 4.320 0.000 0.000 0.283 150 K C -0.578 175.991 176.600 -0.052 0.000 1.042 150 K CA -0.222 56.095 56.287 0.050 0.000 0.958 150 K CB 0.546 33.011 32.500 -0.059 0.000 0.984 150 K HN 0.488 nan 8.250 nan 0.000 0.473 151 I N 4.683 125.204 120.570 -0.081 0.000 2.416 151 I HA 0.005 4.175 4.170 0.000 0.000 0.288 151 I C 0.429 176.326 176.117 -0.367 0.000 1.051 151 I CA -0.289 60.822 61.300 -0.315 0.000 1.375 151 I CB 0.747 38.415 38.000 -0.554 0.000 1.407 151 I HN 0.784 nan 8.210 nan 0.000 0.516 152 N N 2.126 120.611 118.700 -0.358 0.000 2.160 152 N HA -0.038 4.703 4.740 0.000 0.000 0.226 152 N C 0.290 175.650 175.510 -0.251 0.000 1.256 152 N CA -0.302 52.600 53.050 -0.245 0.000 0.890 152 N CB 0.351 38.758 38.487 -0.133 0.000 1.116 152 N HN 0.416 nan 8.380 nan 0.000 0.517 153 S N -0.549 114.917 115.700 -0.390 0.000 2.738 153 S HA 0.327 4.798 4.470 0.000 0.000 0.227 153 S C -0.633 173.858 174.600 -0.182 0.000 1.311 153 S CA -0.977 57.083 58.200 -0.234 0.000 1.249 153 S CB -0.996 62.091 63.200 -0.189 0.000 1.030 153 S HN 0.302 nan 8.310 nan 0.000 0.512 154 W N 1.409 122.738 121.300 0.048 0.000 2.359 154 W HA 0.465 5.125 4.660 0.000 0.000 0.344 154 W C 0.965 177.507 176.519 0.040 0.000 1.170 154 W CA -1.149 56.230 57.345 0.057 0.000 1.296 154 W CB 0.565 30.076 29.460 0.085 0.000 1.197 154 W HN 0.213 nan 8.180 nan 0.000 0.618 155 E N 0.166 120.553 120.200 0.313 0.000 2.435 155 E HA 0.051 4.401 4.350 0.000 0.000 0.254 155 E C 0.424 177.104 176.600 0.134 0.000 1.289 155 E CA 0.753 57.244 56.400 0.151 0.000 0.983 155 E CB 1.197 30.922 29.700 0.041 0.000 1.010 155 E HN 0.551 nan 8.360 nan 0.000 0.509 156 S N -1.258 114.491 115.700 0.082 0.000 4.198 156 S HA 0.023 4.493 4.470 0.000 0.000 0.202 156 S C 0.642 175.271 174.600 0.049 0.000 1.124 156 S CA -0.007 58.236 58.200 0.072 0.000 1.050 156 S CB -0.432 62.819 63.200 0.086 0.000 1.401 156 S HN 0.479 nan 8.310 nan 0.000 0.589 157 S N 2.695 118.428 115.700 0.056 0.000 2.587 157 S HA 0.187 4.658 4.470 0.000 0.000 0.257 157 S C 0.253 174.890 174.600 0.061 0.000 1.397 157 S CA -0.280 57.954 58.200 0.057 0.000 0.983 157 S CB -0.058 63.178 63.200 0.059 0.000 0.885 157 S HN 0.435 nan 8.310 nan 0.000 0.556 158 R N 0.888 121.433 120.500 0.074 0.000 2.410 158 R HA 0.471 4.812 4.340 0.000 0.000 0.288 158 R C 0.284 176.641 176.300 0.095 0.000 1.051 158 R CA 0.180 56.338 56.100 0.097 0.000 1.021 158 R CB 0.918 31.276 30.300 0.096 0.000 1.032 158 R HN 1.020 nan 8.270 nan 0.000 0.481 159 S N 0.935 116.706 115.700 0.119 0.000 3.576 159 S HA 0.440 4.910 4.470 0.000 0.000 0.321 159 S C 0.463 175.171 174.600 0.181 0.000 1.174 159 S CA -0.238 58.055 58.200 0.155 0.000 1.102 159 S CB 0.981 64.309 63.200 0.214 0.000 1.467 159 S HN 0.466 nan 8.310 nan 0.000 0.701 160 G N -0.083 108.878 108.800 0.269 0.000 3.690 160 G HA2 0.454 4.414 3.960 0.000 0.000 0.283 160 G HA3 0.454 4.414 3.960 0.000 0.000 0.283 160 G C 0.248 175.299 174.900 0.251 0.000 1.057 160 G CA 0.164 45.363 45.100 0.165 0.000 0.821 160 G HN 1.030 nan 8.290 nan 0.000 0.526 161 H N -2.596 116.490 119.070 0.025 0.000 3.664 161 H HA 0.351 4.907 4.556 0.000 0.000 0.265 161 H C 0.007 175.476 175.328 0.236 0.000 1.147 161 H CA 0.105 56.193 56.048 0.067 0.000 1.142 161 H CB 0.262 30.000 29.762 -0.041 0.000 1.870 161 H HN 0.208 nan 8.280 nan 0.000 0.820 162 S N 0.743 116.510 115.700 0.111 0.000 2.543 162 S HA 0.591 5.061 4.470 0.000 0.000 0.273 162 S C -1.069 173.681 174.600 0.250 0.000 1.152 162 S CA -0.852 57.436 58.200 0.147 0.000 0.910 162 S CB 2.035 65.150 63.200 -0.140 0.000 1.105 162 S HN 0.415 nan 8.310 nan 0.000 0.465 163 F N -0.222 119.744 119.950 0.026 0.000 2.685 163 F HA 0.884 5.411 4.527 0.000 0.000 0.315 163 F C -2.246 173.559 175.800 0.008 0.000 1.126 163 F CA -1.631 56.380 58.000 0.018 0.000 0.950 163 F CB 1.010 40.026 39.000 0.027 0.000 1.360 163 F HN 0.581 nan 8.300 nan 0.000 0.469 164 L N 2.120 123.325 121.223 -0.030 0.000 2.406 164 L HA 0.578 4.918 4.340 0.000 0.000 0.272 164 L C -0.705 176.194 176.870 0.049 0.000 0.980 164 L CA -0.678 54.082 54.840 -0.133 0.000 0.831 164 L CB 1.993 44.019 42.059 -0.055 0.000 1.253 164 L HN 0.838 nan 8.230 nan 0.000 0.406 165 S N 3.808 119.532 115.700 0.040 0.000 2.733 165 S HA 0.378 4.848 4.470 0.000 0.000 0.307 165 S C 0.059 174.678 174.600 0.031 0.000 1.127 165 S CA -0.439 57.837 58.200 0.127 0.000 1.097 165 S CB 0.205 63.572 63.200 0.278 0.000 1.003 165 S HN 0.754 nan 8.310 nan 0.000 0.477 166 N N 1.980 120.670 118.700 -0.017 0.000 2.780 166 N HA -0.147 4.593 4.740 0.000 0.000 0.248 166 N C -1.102 174.143 175.510 -0.440 0.000 1.102 166 N CA 0.997 53.995 53.050 -0.087 0.000 0.697 166 N CB -1.165 37.341 38.487 0.032 0.000 1.028 166 N HN 0.545 nan 8.380 nan 0.000 0.554 167 L N -0.794 120.076 121.223 -0.588 0.000 2.654 167 L HA 0.576 4.916 4.340 0.000 0.000 0.257 167 L C -0.054 176.602 176.870 -0.356 0.000 1.093 167 L CA -0.704 53.692 54.840 -0.739 0.000 0.903 167 L CB 1.793 43.654 42.059 -0.330 0.000 1.520 167 L HN 0.324 nan 8.230 nan 0.000 0.402 168 H N -0.742 118.256 119.070 -0.120 0.000 2.987 168 H HA 0.571 5.128 4.556 0.000 0.000 0.316 168 H C -2.182 173.177 175.328 0.052 0.000 1.380 168 H CA -0.891 55.178 56.048 0.034 0.000 1.160 168 H CB 1.519 31.390 29.762 0.182 0.000 1.865 168 H HN 0.505 nan 8.280 nan 0.000 0.521 169 L N 1.400 122.817 121.223 0.323 0.000 2.334 169 L HA 0.659 4.999 4.340 0.000 0.000 0.276 169 L C -0.669 176.379 176.870 0.297 0.000 1.014 169 L CA -0.436 54.550 54.840 0.243 0.000 0.815 169 L CB 1.559 43.720 42.059 0.170 0.000 1.268 169 L HN 0.713 nan 8.230 nan 0.000 0.428 170 R N 3.414 124.054 120.500 0.233 0.000 2.713 170 R HA 0.414 4.754 4.340 0.000 0.000 0.282 170 R C -0.858 175.508 176.300 0.110 0.000 1.472 170 R CA -0.166 56.037 56.100 0.171 0.000 1.060 170 R CB -0.128 30.291 30.300 0.198 0.000 1.237 170 R HN 0.811 nan 8.270 nan 0.000 0.484 171 N N 2.340 121.087 118.700 0.078 0.000 2.783 171 N HA -0.202 4.538 4.740 0.000 0.000 0.247 171 N C 0.229 175.769 175.510 0.051 0.000 1.089 171 N CA 0.548 53.617 53.050 0.030 0.000 0.690 171 N CB -0.602 37.874 38.487 -0.019 0.000 0.991 171 N HN 0.971 nan 8.380 nan 0.000 0.552 172 G N -0.279 108.602 108.800 0.135 0.000 2.153 172 G HA2 -0.321 3.639 3.960 0.000 0.000 0.252 172 G HA3 -0.321 3.639 3.960 0.000 0.000 0.252 172 G C -0.306 174.815 174.900 0.369 0.000 0.994 172 G CA 0.792 46.039 45.100 0.244 0.000 0.698 172 G HN 0.609 nan 8.290 nan 0.000 0.521 173 E N -0.390 119.986 120.200 0.295 0.000 2.176 173 E HA 0.569 4.919 4.350 0.000 0.000 0.267 173 E C 0.279 177.041 176.600 0.270 0.000 0.893 173 E CA -0.846 55.755 56.400 0.336 0.000 0.761 173 E CB 1.726 31.576 29.700 0.248 0.000 1.133 173 E HN 0.230 nan 8.360 nan 0.000 0.409 174 L N 2.945 124.340 121.223 0.286 0.000 2.380 174 L HA 0.272 4.612 4.340 0.000 0.000 0.273 174 L C -0.499 176.354 176.870 -0.028 0.000 1.138 174 L CA -0.516 54.344 54.840 0.033 0.000 0.832 174 L CB 0.852 42.807 42.059 -0.173 0.000 1.124 174 L HN 0.274 nan 8.230 nan 0.000 0.454 175 V N 4.696 124.505 119.914 -0.176 0.000 2.448 175 V HA 0.330 4.450 4.120 0.000 0.000 0.295 175 V C 0.273 176.273 176.094 -0.157 0.000 1.025 175 V CA -0.787 61.387 62.300 -0.210 0.000 0.859 175 V CB 1.896 33.482 31.823 -0.395 0.000 0.988 175 V HN 0.402 nan 8.190 nan 0.000 0.431 176 I N 4.349 124.866 120.570 -0.088 0.000 2.556 176 I HA 0.194 4.364 4.170 0.000 0.000 0.284 176 I C 1.264 177.490 176.117 0.182 0.000 1.114 176 I CA 0.569 61.840 61.300 -0.047 0.000 1.418 176 I CB 0.100 38.004 38.000 -0.160 0.000 1.394 176 I HN 0.769 nan 8.210 nan 0.000 0.552 177 H N 3.377 122.435 119.070 -0.020 0.000 2.615 177 H HA 0.283 4.839 4.556 0.000 0.000 0.275 177 H C -0.044 175.325 175.328 0.068 0.000 0.981 177 H CA 0.004 56.074 56.048 0.036 0.000 1.252 177 H CB 1.365 31.166 29.762 0.065 0.000 1.447 177 H HN 0.562 nan 8.280 nan 0.000 0.498 178 E N 1.975 122.322 120.200 0.244 0.000 2.266 178 E HA 0.197 4.547 4.350 0.000 0.000 0.268 178 E C -0.871 175.866 176.600 0.227 0.000 0.879 178 E CA -0.749 55.769 56.400 0.196 0.000 0.762 178 E CB 2.796 32.605 29.700 0.182 0.000 1.199 178 E HN 0.249 nan 8.360 nan 0.000 0.422 179 K N 0.232 120.720 120.400 0.147 0.000 2.144 179 K HA 0.757 5.077 4.320 0.000 0.000 0.270 179 K C 0.211 176.879 176.600 0.112 0.000 1.005 179 K CA -0.476 55.899 56.287 0.148 0.000 0.932 179 K CB 1.416 33.959 32.500 0.071 0.000 1.021 179 K HN 0.598 nan 8.250 nan 0.000 0.462 180 G N 1.027 109.917 108.800 0.150 0.000 2.327 180 G HA2 0.230 4.190 3.960 0.000 0.000 0.291 180 G HA3 0.230 4.190 3.960 0.000 0.000 0.291 180 G C -1.676 173.255 174.900 0.053 0.000 1.290 180 G CA -1.154 43.883 45.100 -0.106 0.000 0.857 180 G HN 0.329 nan 8.290 nan 0.000 0.520 181 F N 0.229 120.191 119.950 0.020 0.000 2.412 181 F HA 0.706 5.233 4.527 0.000 0.000 0.348 181 F C -0.074 175.679 175.800 -0.079 0.000 1.102 181 F CA -0.588 57.438 58.000 0.044 0.000 1.196 181 F CB 0.831 39.829 39.000 -0.004 0.000 1.144 181 F HN 0.295 nan 8.300 nan 0.000 0.541 182 Y N 1.592 122.019 120.300 0.212 0.000 2.406 182 Y HA 0.293 4.843 4.550 0.000 0.000 0.340 182 Y C -0.826 175.065 175.900 -0.016 0.000 0.975 182 Y CA -1.290 56.848 58.100 0.063 0.000 1.056 182 Y CB 1.465 39.953 38.460 0.046 0.000 1.210 182 Y HN 0.502 nan 8.280 nan 0.000 0.448 183 Y N 4.681 124.809 120.300 -0.287 0.000 2.336 183 Y HA 0.647 5.197 4.550 0.000 0.000 0.335 183 Y C -0.925 174.910 175.900 -0.110 0.000 1.046 183 Y CA -0.887 57.009 58.100 -0.339 0.000 1.198 183 Y CB 0.383 38.277 38.460 -0.944 0.000 1.182 183 Y HN 0.479 nan 8.280 nan 0.000 0.502 184 I N 8.448 128.715 120.570 -0.505 0.000 2.498 184 I HA 0.339 4.509 4.170 0.000 0.000 0.290 184 I C -1.315 174.618 176.117 -0.305 0.000 1.032 184 I CA -0.939 60.203 61.300 -0.265 0.000 1.073 184 I CB 1.389 39.313 38.000 -0.127 0.000 1.251 184 I HN 0.618 nan 8.210 nan 0.000 0.426 185 Y N 3.419 123.612 120.300 -0.179 0.000 2.615 185 Y HA 0.860 5.410 4.550 0.000 0.000 0.341 185 Y C -0.715 175.180 175.900 -0.008 0.000 1.089 185 Y CA -1.453 56.539 58.100 -0.181 0.000 1.049 185 Y CB 1.784 40.242 38.460 -0.003 0.000 1.296 185 Y HN 0.465 nan 8.280 nan 0.000 0.470 186 S N 1.145 116.780 115.700 -0.108 0.000 2.548 186 S HA 0.345 4.816 4.470 0.000 0.000 0.278 186 S C -2.121 172.357 174.600 -0.203 0.000 1.150 186 S CA -0.635 57.503 58.200 -0.104 0.000 0.907 186 S CB 1.675 64.814 63.200 -0.100 0.000 1.108 186 S HN 0.990 nan 8.310 nan 0.000 0.459 187 Q N 2.175 121.742 119.800 -0.389 0.000 2.316 187 Q HA 0.687 5.027 4.340 0.000 0.000 0.264 187 Q C -0.912 174.954 176.000 -0.223 0.000 0.987 187 Q CA -0.482 55.109 55.803 -0.353 0.000 0.852 187 Q CB 1.589 29.881 28.738 -0.745 0.000 1.287 187 Q HN 0.800 nan 8.270 nan 0.000 0.448 188 T N 1.177 115.728 114.554 -0.004 0.000 2.841 188 T HA 0.314 4.664 4.350 0.000 0.000 0.285 188 T C -1.321 173.453 174.700 0.122 0.000 0.991 188 T CA -0.632 61.485 62.100 0.028 0.000 0.966 188 T CB 0.862 69.726 68.868 -0.007 0.000 0.962 188 T HN 0.490 nan 8.240 nan 0.000 0.438 189 Y N 4.069 124.322 120.300 -0.078 0.000 2.385 189 Y HA 0.574 5.124 4.550 0.000 0.000 0.341 189 Y C -1.530 174.343 175.900 -0.044 0.000 0.965 189 Y CA -2.683 55.439 58.100 0.036 0.000 1.180 189 Y CB 0.198 38.696 38.460 0.063 0.000 1.139 189 Y HN 0.696 nan 8.280 nan 0.000 0.502 190 F N 6.781 126.957 119.950 0.377 0.000 2.371 190 F HA 0.485 5.012 4.527 0.000 0.000 0.363 190 F C 0.478 176.396 175.800 0.196 0.000 1.122 190 F CA -0.309 57.828 58.000 0.229 0.000 1.129 190 F CB 0.826 39.995 39.000 0.280 0.000 1.173 190 F HN 0.332 nan 8.300 nan 0.000 0.489 191 R N 5.835 126.374 120.500 0.065 0.000 2.502 191 R HA 0.593 4.933 4.340 0.000 0.000 0.300 191 R C -1.812 174.560 176.300 0.120 0.000 0.984 191 R CA -0.586 55.448 56.100 -0.109 0.000 0.882 191 R CB 1.088 30.995 30.300 -0.655 0.000 1.180 191 R HN 0.625 nan 8.270 nan 0.000 0.444 192 F N 0.679 120.657 119.950 0.047 0.000 2.631 192 F HA 0.365 4.892 4.527 0.000 0.000 0.308 192 F C -0.574 175.287 175.800 0.102 0.000 1.097 192 F CA -1.164 56.860 58.000 0.039 0.000 0.952 192 F CB 1.920 40.935 39.000 0.025 0.000 1.307 192 F HN 0.321 nan 8.300 nan 0.000 0.450 193 Q N 2.227 122.159 119.800 0.220 0.000 3.035 193 Q HA 0.187 4.527 4.340 0.000 0.000 0.354 193 Q C -0.397 175.739 176.000 0.226 0.000 1.247 193 Q CA -0.398 55.504 55.803 0.166 0.000 1.068 193 Q CB 0.154 28.942 28.738 0.083 0.000 1.424 193 Q HN 0.699 nan 8.270 nan 0.000 0.486 194 E N 0.385 120.800 120.200 0.359 0.000 2.502 194 E HA -0.078 4.272 4.350 0.000 0.000 0.261 194 E C -0.915 175.794 176.600 0.183 0.000 0.974 194 E CA 0.391 56.991 56.400 0.333 0.000 0.936 194 E CB 0.629 30.638 29.700 0.515 0.000 0.926 194 E HN 0.261 nan 8.360 nan 0.000 0.459 195 E N 3.584 123.861 120.200 0.128 0.000 2.191 195 E HA 0.222 4.572 4.350 0.000 0.000 0.263 195 E C -0.676 175.962 176.600 0.064 0.000 0.881 195 E CA -0.811 55.641 56.400 0.086 0.000 0.757 195 E CB 1.109 30.851 29.700 0.069 0.000 1.147 195 E HN 0.493 nan 8.360 nan 0.000 0.414 196 I N 4.573 125.176 120.570 0.055 0.000 2.705 196 I HA -0.068 4.102 4.170 0.000 0.000 0.291 196 I C 1.011 177.146 176.117 0.031 0.000 1.146 196 I CA 0.473 61.797 61.300 0.039 0.000 1.383 196 I CB -1.183 36.842 38.000 0.040 0.000 1.454 196 I HN 0.446 nan 8.210 nan 0.000 0.581 197 K N 5.263 125.677 120.400 0.022 0.000 2.293 197 K HA -0.039 4.281 4.320 0.000 0.000 0.248 197 K C 0.635 177.246 176.600 0.017 0.000 1.094 197 K CA 0.174 56.471 56.287 0.017 0.000 0.824 197 K CB 0.640 33.145 32.500 0.008 0.000 1.106 197 K HN 0.420 nan 8.250 nan 0.000 0.514 198 E N 0.180 120.387 120.200 0.013 0.000 2.645 198 E HA 0.015 4.365 4.350 0.000 0.000 0.198 198 E C 0.564 177.171 176.600 0.012 0.000 1.091 198 E CA -0.064 56.345 56.400 0.014 0.000 1.096 198 E CB -0.360 29.348 29.700 0.013 0.000 2.013 198 E HN 0.330 nan 8.360 nan 0.000 0.537 199 N N 1.242 119.947 118.700 0.008 0.000 2.581 199 N HA 0.064 4.804 4.740 0.000 0.000 0.230 199 N C -1.387 174.125 175.510 0.004 0.000 1.310 199 N CA 0.335 53.388 53.050 0.006 0.000 0.886 199 N CB -0.232 38.257 38.487 0.004 0.000 1.205 199 N HN 0.304 nan 8.380 nan 0.000 0.488 200 T N -3.759 110.798 114.554 0.005 0.000 2.802 200 T HA 0.387 4.737 4.350 0.000 0.000 0.311 200 T C -0.824 173.877 174.700 0.001 0.000 1.405 200 T CA -1.119 60.980 62.100 -0.001 0.000 1.016 200 T CB 1.607 70.469 68.868 -0.009 0.000 1.352 200 T HN -0.123 nan 8.240 nan 0.000 0.498 201 K N 1.182 121.578 120.400 -0.006 0.000 2.156 201 K HA 0.442 4.762 4.320 0.000 0.000 0.271 201 K C 0.442 177.011 176.600 -0.051 0.000 0.995 201 K CA -0.935 55.346 56.287 -0.010 0.000 0.890 201 K CB 0.894 33.395 32.500 0.002 0.000 1.073 201 K HN 0.457 nan 8.250 nan 0.000 0.454 202 N N 1.980 120.636 118.700 -0.073 0.000 2.299 202 N HA -0.061 4.679 4.740 0.000 0.000 0.187 202 N C -0.572 174.799 175.510 -0.232 0.000 1.099 202 N CA 0.335 53.316 53.050 -0.115 0.000 0.867 202 N CB 0.353 38.800 38.487 -0.067 0.000 0.974 202 N HN 0.715 nan 8.380 nan 0.000 0.477 203 D N 1.556 121.754 120.400 -0.337 0.000 2.450 203 D HA 0.000 4.640 4.640 0.000 0.000 0.247 203 D C -0.311 175.745 176.300 -0.406 0.000 1.162 203 D CA 0.491 54.128 54.000 -0.604 0.000 0.879 203 D CB 0.845 41.079 40.800 -0.943 0.000 1.163 203 D HN 0.034 nan 8.370 nan 0.000 0.472 204 K N 2.339 122.483 120.400 -0.428 0.000 2.259 204 K HA 0.322 4.642 4.320 0.000 0.000 0.252 204 K C -0.214 176.175 176.600 -0.352 0.000 0.936 204 K CA -0.809 55.264 56.287 -0.356 0.000 0.810 204 K CB 2.080 34.318 32.500 -0.437 0.000 1.143 204 K HN 0.370 nan 8.250 nan 0.000 0.427 205 Q N 2.718 122.353 119.800 -0.274 0.000 2.425 205 Q HA 0.309 4.649 4.340 0.000 0.000 0.254 205 Q C -0.939 174.860 176.000 -0.334 0.000 1.032 205 Q CA -0.283 55.367 55.803 -0.254 0.000 0.798 205 Q CB 1.392 30.049 28.738 -0.136 0.000 1.210 205 Q HN 0.386 nan 8.270 nan 0.000 0.491 206 M N 2.988 122.272 119.600 -0.525 0.000 2.084 206 M HA 0.355 4.836 4.480 0.000 0.000 0.351 206 M C -0.808 175.081 176.300 -0.686 0.000 1.240 206 M CA -0.382 54.383 55.300 -0.892 0.000 1.083 206 M CB 0.979 32.738 32.600 -1.403 0.000 1.593 206 M HN 0.217 nan 8.290 nan 0.000 0.463 207 V N 2.904 122.523 119.914 -0.493 0.000 2.709 207 V HA 0.442 4.562 4.120 0.000 0.000 0.308 207 V C -0.686 175.186 176.094 -0.370 0.000 1.062 207 V CA -0.876 61.162 62.300 -0.437 0.000 0.901 207 V CB 2.001 33.528 31.823 -0.494 0.000 1.003 207 V HN 0.785 nan 8.190 nan 0.000 0.425 208 Q N 2.797 122.369 119.800 -0.381 0.000 2.322 208 Q HA 0.571 4.911 4.340 0.000 0.000 0.265 208 Q C -2.117 173.627 176.000 -0.426 0.000 0.985 208 Q CA -0.552 55.112 55.803 -0.232 0.000 0.849 208 Q CB 1.676 30.399 28.738 -0.026 0.000 1.274 208 Q HN 0.724 nan 8.270 nan 0.000 0.449 209 Y N 3.124 123.387 120.300 -0.062 0.000 2.409 209 Y HA 0.527 5.077 4.550 0.000 0.000 0.339 209 Y C -0.107 175.614 175.900 -0.299 0.000 1.033 209 Y CA -0.837 57.135 58.100 -0.212 0.000 1.094 209 Y CB 1.598 39.969 38.460 -0.148 0.000 1.210 209 Y HN 0.497 nan 8.280 nan 0.000 0.456 210 I N 4.053 124.432 120.570 -0.319 0.000 2.439 210 I HA 0.297 4.467 4.170 0.000 0.000 0.283 210 I C -1.141 174.591 176.117 -0.642 0.000 1.023 210 I CA -0.633 60.413 61.300 -0.424 0.000 1.100 210 I CB 0.935 38.725 38.000 -0.350 0.000 1.238 210 I HN 0.598 nan 8.210 nan 0.000 0.445 211 Y N 5.240 125.051 120.300 -0.815 0.000 2.618 211 Y HA 0.589 5.140 4.550 0.000 0.000 0.326 211 Y C -0.006 175.444 175.900 -0.750 0.000 1.168 211 Y CA -0.603 56.962 58.100 -0.892 0.000 1.269 211 Y CB 1.643 39.272 38.460 -1.385 0.000 1.388 211 Y HN 0.427 nan 8.280 nan 0.000 0.528 212 K N -0.683 119.528 120.400 -0.315 0.000 2.508 212 K HA 0.582 4.902 4.320 0.000 0.000 0.260 212 K C -2.410 174.142 176.600 -0.081 0.000 0.949 212 K CA -0.906 55.290 56.287 -0.152 0.000 0.834 212 K CB 1.604 34.025 32.500 -0.132 0.000 1.365 212 K HN 0.434 nan 8.250 nan 0.000 0.437 213 Y N 0.850 121.250 120.300 0.166 0.000 2.338 213 Y HA 0.443 4.993 4.550 0.000 0.000 0.328 213 Y C 0.112 176.077 175.900 0.108 0.000 0.965 213 Y CA -0.514 57.685 58.100 0.165 0.000 1.208 213 Y CB 2.203 40.763 38.460 0.166 0.000 1.132 213 Y HN 0.899 nan 8.280 nan 0.000 0.469 214 T N 0.273 114.996 114.554 0.282 0.000 2.768 214 T HA 0.309 4.660 4.350 0.000 0.000 0.268 214 T C 0.079 174.900 174.700 0.202 0.000 0.969 214 T CA -0.645 61.567 62.100 0.186 0.000 1.008 214 T CB 0.567 69.516 68.868 0.135 0.000 1.371 214 T HN 0.463 nan 8.240 nan 0.000 0.587 215 S N 1.719 117.513 115.700 0.156 0.000 3.844 215 S HA 0.209 4.679 4.470 0.000 0.000 0.193 215 S C -0.676 174.055 174.600 0.219 0.000 1.255 215 S CA -0.399 57.887 58.200 0.143 0.000 1.028 215 S CB -1.352 61.911 63.200 0.104 0.000 1.436 215 S HN 0.555 nan 8.310 nan 0.000 0.442 216 Y N 0.469 120.819 120.300 0.083 0.000 2.441 216 Y HA 0.415 4.965 4.550 0.000 0.000 0.334 216 Y C -2.519 173.441 175.900 0.100 0.000 1.061 216 Y CA -2.107 56.041 58.100 0.080 0.000 1.032 216 Y CB 1.362 39.872 38.460 0.084 0.000 1.266 216 Y HN 0.053 nan 8.280 nan 0.000 0.441 217 P HA -0.156 nan 4.420 nan 0.000 0.218 217 P C -0.716 176.518 177.300 -0.110 0.000 1.154 217 P CA 1.829 64.748 63.100 -0.302 0.000 0.872 217 P CB 0.267 31.720 31.700 -0.411 0.000 0.790 218 D N -1.489 118.856 120.400 -0.093 0.000 2.272 218 D HA 0.274 4.914 4.640 0.000 0.000 0.247 218 D C -2.459 174.060 176.300 0.365 0.000 0.990 218 D CA -2.213 51.913 54.000 0.211 0.000 0.931 218 D CB 0.066 40.960 40.800 0.157 0.000 1.195 218 D HN 0.031 nan 8.370 nan 0.000 0.477 219 P HA 0.237 nan 4.420 nan 0.000 0.271 219 P C -0.435 176.911 177.300 0.077 0.000 1.216 219 P CA -0.097 62.895 63.100 -0.180 0.000 0.776 219 P CB 0.744 32.136 31.700 -0.513 0.000 0.881 220 I N 3.352 123.964 120.570 0.069 0.000 2.382 220 I HA 0.171 4.341 4.170 0.000 0.000 0.286 220 I C 0.466 176.558 176.117 -0.042 0.000 1.002 220 I CA -1.252 60.080 61.300 0.054 0.000 1.135 220 I CB 1.506 39.495 38.000 -0.019 0.000 1.288 220 I HN 0.184 nan 8.210 nan 0.000 0.448 221 L N 7.175 128.309 121.223 -0.149 0.000 2.490 221 L HA 0.118 4.458 4.340 0.000 0.000 0.274 221 L C 0.358 176.988 176.870 -0.401 0.000 1.201 221 L CA 0.916 55.425 54.840 -0.551 0.000 0.869 221 L CB 0.456 42.224 42.059 -0.485 0.000 1.123 221 L HN 0.614 nan 8.230 nan 0.000 0.484 222 L N 3.834 124.735 121.223 -0.537 0.000 2.435 222 L HA 0.298 4.638 4.340 0.000 0.000 0.195 222 L C 0.270 176.941 176.870 -0.331 0.000 1.072 222 L CA 0.297 54.761 54.840 -0.626 0.000 0.833 222 L CB 0.013 41.338 42.059 -1.223 0.000 1.081 222 L HN 0.553 nan 8.230 nan 0.000 0.485 223 M N -0.083 119.325 119.600 -0.321 0.000 2.520 223 M HA 0.381 4.861 4.480 0.000 0.000 0.283 223 M C -1.424 174.784 176.300 -0.153 0.000 1.237 223 M CA -0.511 54.706 55.300 -0.138 0.000 0.885 223 M CB 3.062 35.618 32.600 -0.073 0.000 1.727 223 M HN -0.102 nan 8.290 nan 0.000 0.468 224 K N 0.221 120.565 120.400 -0.093 0.000 2.498 224 K HA 0.803 5.123 4.320 0.000 0.000 0.254 224 K C -1.603 174.922 176.600 -0.125 0.000 0.933 224 K CA -0.655 55.554 56.287 -0.130 0.000 0.806 224 K CB 2.470 34.952 32.500 -0.030 0.000 1.301 224 K HN 0.566 nan 8.250 nan 0.000 0.432 225 S N 0.948 116.538 115.700 -0.183 0.000 2.557 225 S HA 0.796 5.266 4.470 0.000 0.000 0.291 225 S C -1.695 172.803 174.600 -0.169 0.000 1.116 225 S CA -0.448 57.683 58.200 -0.115 0.000 0.992 225 S CB 1.431 64.594 63.200 -0.062 0.000 1.028 225 S HN 0.858 nan 8.310 nan 0.000 0.484 226 A N 4.685 127.428 122.820 -0.128 0.000 2.449 226 A HA 0.943 5.263 4.320 0.000 0.000 0.302 226 A C -0.946 176.565 177.584 -0.122 0.000 1.048 226 A CA -0.875 51.060 52.037 -0.170 0.000 0.708 226 A CB 1.355 20.258 19.000 -0.162 0.000 1.274 226 A HN 0.703 nan 8.150 nan 0.000 0.410 227 R N 0.481 120.870 120.500 -0.186 0.000 2.867 227 R HA 0.539 4.880 4.340 0.000 0.000 0.268 227 R C -1.061 175.095 176.300 -0.240 0.000 1.014 227 R CA -0.652 55.361 56.100 -0.144 0.000 0.946 227 R CB 1.740 31.977 30.300 -0.104 0.000 1.208 227 R HN 1.017 nan 8.270 nan 0.000 0.477 228 N N -1.898 116.690 118.700 -0.186 0.000 2.312 228 N HA 0.369 5.109 4.740 0.000 0.000 0.296 228 N C -0.697 174.611 175.510 -0.337 0.000 1.193 228 N CA -0.821 52.086 53.050 -0.238 0.000 0.773 228 N CB 1.637 40.107 38.487 -0.029 0.000 1.435 228 N HN 0.540 nan 8.380 nan 0.000 0.484 229 S N -0.134 115.308 115.700 -0.430 0.000 2.614 229 S HA 0.230 4.700 4.470 0.000 0.000 0.265 229 S C 0.324 174.840 174.600 -0.139 0.000 1.303 229 S CA -0.984 57.053 58.200 -0.272 0.000 1.000 229 S CB 0.780 63.874 63.200 -0.176 0.000 0.935 229 S HN 0.762 nan 8.310 nan 0.000 0.551 230 C N 1.268 120.627 119.300 0.099 0.000 2.676 230 C HA 0.255 4.715 4.460 0.000 0.000 0.416 230 C C 0.862 175.838 174.990 -0.024 0.000 1.299 230 C CA -0.309 58.774 59.018 0.108 0.000 2.048 230 C CB -0.894 26.917 27.740 0.118 0.000 2.713 230 C HN 0.961 nan 8.230 nan 0.000 0.624 231 W N 2.392 123.720 121.300 0.047 0.000 3.290 231 W HA 0.227 4.887 4.660 0.000 0.000 0.287 231 W C 1.590 178.126 176.519 0.028 0.000 1.288 231 W CA -0.106 57.258 57.345 0.032 0.000 1.725 231 W CB -0.294 29.177 29.460 0.019 0.000 1.103 231 W HN 0.623 nan 8.180 nan 0.000 0.670 232 S N 1.539 117.360 115.700 0.200 0.000 2.498 232 S HA 0.016 4.486 4.470 0.000 0.000 0.281 232 S C 1.413 176.065 174.600 0.088 0.000 1.265 232 S CA -0.254 58.021 58.200 0.125 0.000 1.071 232 S CB 0.413 63.661 63.200 0.081 0.000 0.894 232 S HN 0.357 nan 8.310 nan 0.000 0.491 233 K N 3.294 123.745 120.400 0.085 0.000 2.442 233 K HA -0.022 4.299 4.320 0.000 0.000 0.198 233 K C 0.501 177.131 176.600 0.049 0.000 1.044 233 K CA 1.257 57.582 56.287 0.065 0.000 0.948 233 K CB 0.029 32.566 32.500 0.062 0.000 0.762 233 K HN 0.356 nan 8.250 nan 0.000 0.472 234 D N 1.141 121.567 120.400 0.043 0.000 2.340 234 D HA 0.089 4.729 4.640 0.000 0.000 0.220 234 D C -0.001 176.307 176.300 0.012 0.000 1.039 234 D CA 0.297 54.314 54.000 0.029 0.000 0.866 234 D CB 0.101 40.915 40.800 0.023 0.000 0.913 234 D HN 0.385 nan 8.370 nan 0.000 0.523 235 A N 0.850 123.677 122.820 0.011 0.000 2.524 235 A HA 0.039 4.359 4.320 0.000 0.000 0.250 235 A C 1.138 178.718 177.584 -0.007 0.000 1.078 235 A CA 0.198 52.219 52.037 -0.027 0.000 0.761 235 A CB 0.432 19.432 19.000 0.000 0.000 1.012 235 A HN 0.051 nan 8.150 nan 0.000 0.500 236 E N 0.804 120.975 120.200 -0.050 0.000 2.162 236 E HA 0.127 4.477 4.350 0.000 0.000 0.193 236 E C -0.276 176.411 176.600 0.145 0.000 0.953 236 E CA 0.855 57.301 56.400 0.076 0.000 0.849 236 E CB 0.225 30.028 29.700 0.171 0.000 0.810 236 E HN 0.897 nan 8.360 nan 0.000 0.470 237 Y N -1.772 118.494 120.300 -0.057 0.000 2.715 237 Y HA 0.750 5.300 4.550 0.000 0.000 0.331 237 Y C -0.280 175.407 175.900 -0.354 0.000 1.197 237 Y CA -1.434 56.564 58.100 -0.171 0.000 1.079 237 Y CB 1.145 39.515 38.460 -0.151 0.000 1.298 237 Y HN -0.156 nan 8.280 nan 0.000 0.477 238 G N 0.648 109.080 108.800 -0.613 0.000 2.731 238 G HA2 0.612 4.572 3.960 0.000 0.000 0.298 238 G HA3 0.612 4.572 3.960 0.000 0.000 0.298 238 G C -2.440 172.155 174.900 -0.508 0.000 1.424 238 G CA -1.047 43.592 45.100 -0.769 0.000 1.029 238 G HN 0.681 nan 8.290 nan 0.000 0.518 239 L N 1.603 122.588 121.223 -0.397 0.000 2.406 239 L HA 0.449 4.789 4.340 0.000 0.000 0.270 239 L C -1.484 175.286 176.870 -0.165 0.000 0.982 239 L CA -0.708 54.128 54.840 -0.007 0.000 0.843 239 L CB 1.725 43.852 42.059 0.113 0.000 1.225 239 L HN 0.557 nan 8.230 nan 0.000 0.412 240 Y N 1.047 121.554 120.300 0.345 0.000 2.705 240 Y HA 0.315 4.865 4.550 0.000 0.000 0.355 240 Y C 0.437 176.568 175.900 0.385 0.000 1.039 240 Y CA -0.525 57.744 58.100 0.281 0.000 1.233 240 Y CB 1.783 40.370 38.460 0.212 0.000 1.103 240 Y HN 0.430 nan 8.280 nan 0.000 0.624 241 S N 3.805 119.701 115.700 0.327 0.000 2.510 241 S HA 0.443 4.913 4.470 0.000 0.000 0.279 241 S C -0.006 174.747 174.600 0.255 0.000 1.284 241 S CA -0.208 58.125 58.200 0.221 0.000 1.059 241 S CB 0.060 63.216 63.200 -0.073 0.000 0.901 241 S HN 0.426 nan 8.310 nan 0.000 0.491 242 I N 4.691 125.436 120.570 0.291 0.000 2.382 242 I HA 0.314 4.484 4.170 0.000 0.000 0.286 242 I C -0.835 175.404 176.117 0.203 0.000 1.002 242 I CA -0.665 60.777 61.300 0.238 0.000 1.135 242 I CB 1.101 39.247 38.000 0.243 0.000 1.288 242 I HN 0.598 nan 8.210 nan 0.000 0.448 243 Y N 7.232 127.592 120.300 0.100 0.000 2.468 243 Y HA 0.575 5.125 4.550 0.000 0.000 0.342 243 Y C -0.660 175.313 175.900 0.121 0.000 1.021 243 Y CA -0.495 57.674 58.100 0.115 0.000 1.079 243 Y CB 1.648 40.197 38.460 0.148 0.000 1.226 243 Y HN 0.613 nan 8.280 nan 0.000 0.460 244 Q N 3.921 123.378 119.800 -0.571 0.000 2.426 244 Q HA 0.702 5.042 4.340 0.000 0.000 0.278 244 Q C -1.981 173.786 176.000 -0.388 0.000 1.007 244 Q CA -0.788 54.873 55.803 -0.238 0.000 0.850 244 Q CB 2.090 30.766 28.738 -0.104 0.000 1.427 244 Q HN 1.035 nan 8.270 nan 0.000 0.391 245 G N -0.111 108.662 108.800 -0.046 0.000 2.695 245 G HA2 0.888 4.848 3.960 0.000 0.000 0.290 245 G HA3 0.888 4.848 3.960 0.000 0.000 0.290 245 G C -1.001 173.863 174.900 -0.059 0.000 1.410 245 G CA -0.479 44.550 45.100 -0.119 0.000 0.844 245 G HN 1.047 nan 8.290 nan 0.000 0.478 246 G N -1.117 107.473 108.800 -0.350 0.000 2.377 246 G HA2 0.489 4.450 3.960 0.000 0.000 0.297 246 G HA3 0.489 4.450 3.960 0.000 0.000 0.297 246 G C -1.190 173.706 174.900 -0.006 0.000 1.547 246 G CA -0.843 44.266 45.100 0.015 0.000 0.833 246 G HN 0.761 nan 8.290 nan 0.000 0.583 247 I N 0.089 120.609 120.570 -0.082 0.000 2.385 247 I HA 0.698 4.869 4.170 0.000 0.000 0.294 247 I C -0.702 175.193 176.117 -0.370 0.000 0.988 247 I CA -0.538 60.723 61.300 -0.065 0.000 1.265 247 I CB 1.284 39.231 38.000 -0.088 0.000 1.388 247 I HN 0.274 nan 8.210 nan 0.000 0.480 248 F N 2.343 122.326 119.950 0.055 0.000 2.613 248 F HA 0.349 4.876 4.527 0.000 0.000 0.310 248 F C 0.020 175.944 175.800 0.208 0.000 1.085 248 F CA -0.857 57.188 58.000 0.075 0.000 0.945 248 F CB 1.791 40.803 39.000 0.021 0.000 1.298 248 F HN 0.416 nan 8.300 nan 0.000 0.455 249 E N 2.515 122.948 120.200 0.389 0.000 2.227 249 E HA 0.663 5.014 4.350 0.000 0.000 0.282 249 E C -1.670 175.093 176.600 0.272 0.000 1.015 249 E CA -0.267 56.370 56.400 0.395 0.000 0.823 249 E CB 0.819 30.733 29.700 0.357 0.000 1.081 249 E HN 0.568 nan 8.360 nan 0.000 0.396 250 L N 3.955 125.322 121.223 0.241 0.000 2.370 250 L HA 0.520 4.860 4.340 0.000 0.000 0.266 250 L C -0.563 176.364 176.870 0.095 0.000 1.002 250 L CA -1.118 53.788 54.840 0.109 0.000 0.818 250 L CB 2.049 44.078 42.059 -0.049 0.000 1.325 250 L HN 0.519 nan 8.230 nan 0.000 0.418 251 K N 0.252 120.688 120.400 0.060 0.000 2.166 251 K HA 0.452 4.772 4.320 0.000 0.000 0.245 251 K C -0.620 176.006 176.600 0.043 0.000 0.967 251 K CA -0.937 55.386 56.287 0.059 0.000 0.863 251 K CB 1.664 34.199 32.500 0.058 0.000 1.107 251 K HN 0.428 nan 8.250 nan 0.000 0.436 252 E N 1.380 121.612 120.200 0.052 0.000 2.502 252 E HA -0.177 4.173 4.350 0.000 0.000 0.261 252 E C -0.528 176.091 176.600 0.032 0.000 0.974 252 E CA 0.398 56.827 56.400 0.047 0.000 0.936 252 E CB 0.070 29.797 29.700 0.045 0.000 0.926 252 E HN 0.665 nan 8.360 nan 0.000 0.459 253 N N 1.932 120.645 118.700 0.022 0.000 2.782 253 N HA -0.178 4.563 4.740 0.000 0.000 0.251 253 N C -1.338 174.192 175.510 0.035 0.000 1.101 253 N CA 1.271 54.332 53.050 0.018 0.000 0.764 253 N CB -1.279 37.219 38.487 0.019 0.000 1.122 253 N HN 0.478 nan 8.380 nan 0.000 0.561 254 D N 0.196 120.612 120.400 0.027 0.000 2.283 254 D HA 0.478 5.119 4.640 0.000 0.000 0.248 254 D C 0.426 176.759 176.300 0.053 0.000 1.072 254 D CA 0.079 54.111 54.000 0.052 0.000 0.929 254 D CB 0.751 41.565 40.800 0.022 0.000 1.182 254 D HN 0.074 nan 8.370 nan 0.000 0.433 255 R N 0.777 121.359 120.500 0.137 0.000 2.561 255 R HA 0.611 4.951 4.340 0.000 0.000 0.297 255 R C -0.756 175.677 176.300 0.223 0.000 0.969 255 R CA -0.685 55.521 56.100 0.177 0.000 0.879 255 R CB 1.569 32.025 30.300 0.260 0.000 1.178 255 R HN 0.396 nan 8.270 nan 0.000 0.445 256 I N 0.150 120.839 120.570 0.199 0.000 2.474 256 I HA 0.743 4.913 4.170 0.000 0.000 0.294 256 I C -0.708 175.639 176.117 0.384 0.000 1.005 256 I CA -0.971 60.442 61.300 0.188 0.000 1.113 256 I CB 1.356 39.416 38.000 0.100 0.000 1.289 256 I HN 0.539 nan 8.210 nan 0.000 0.436 257 F N 3.253 123.230 119.950 0.045 0.000 2.662 257 F HA 0.879 5.406 4.527 0.000 0.000 0.312 257 F C -1.559 174.089 175.800 -0.254 0.000 1.113 257 F CA -1.156 56.793 58.000 -0.085 0.000 0.951 257 F CB 1.157 40.177 39.000 0.034 0.000 1.344 257 F HN 0.233 nan 8.300 nan 0.000 0.462 258 V N 1.581 121.402 119.914 -0.155 0.000 2.732 258 V HA 0.811 4.931 4.120 0.000 0.000 0.310 258 V C -0.480 175.722 176.094 0.180 0.000 1.053 258 V CA -0.241 61.965 62.300 -0.158 0.000 0.957 258 V CB 1.680 33.367 31.823 -0.227 0.000 1.018 258 V HN 1.051 nan 8.190 nan 0.000 0.452 259 S N 2.567 118.389 115.700 0.204 0.000 2.541 259 S HA 0.858 5.328 4.470 0.000 0.000 0.271 259 S C -1.160 173.622 174.600 0.302 0.000 1.133 259 S CA -0.139 58.237 58.200 0.293 0.000 0.876 259 S CB 1.861 65.321 63.200 0.433 0.000 1.105 259 S HN 1.628 nan 8.310 nan 0.000 0.470 260 V N 0.525 120.592 119.914 0.256 0.000 3.159 260 V HA 0.951 5.071 4.120 0.000 0.000 0.308 260 V C -0.064 176.198 176.094 0.281 0.000 1.190 260 V CA -0.187 62.273 62.300 0.268 0.000 1.037 260 V CB 1.180 33.129 31.823 0.210 0.000 1.060 260 V HN 1.271 nan 8.190 nan 0.000 0.437 261 T N -0.743 113.983 114.554 0.287 0.000 2.923 261 T HA 0.454 4.805 4.350 0.000 0.000 0.281 261 T C 0.328 175.193 174.700 0.274 0.000 0.995 261 T CA 0.068 62.303 62.100 0.225 0.000 0.985 261 T CB 0.836 69.791 68.868 0.145 0.000 1.114 261 T HN 1.327 nan 8.240 nan 0.000 0.548 262 N N 1.213 120.043 118.700 0.216 0.000 2.707 262 N HA -0.196 4.544 4.740 0.000 0.000 0.253 262 N C 1.092 176.726 175.510 0.206 0.000 0.998 262 N CA 1.059 54.256 53.050 0.246 0.000 0.751 262 N CB -0.853 37.685 38.487 0.086 0.000 0.920 262 N HN 1.008 nan 8.380 nan 0.000 0.539 263 E N 0.262 120.581 120.200 0.198 0.000 2.267 263 E HA -0.235 4.115 4.350 0.000 0.000 0.197 263 E C 1.369 177.987 176.600 0.029 0.000 0.998 263 E CA 1.370 57.800 56.400 0.051 0.000 0.830 263 E CB -0.349 29.369 29.700 0.031 0.000 0.751 263 E HN 0.696 nan 8.360 nan 0.000 0.491 264 H N 0.497 119.548 119.070 -0.032 0.000 2.556 264 H HA 0.102 4.659 4.556 0.000 0.000 0.268 264 H C 1.344 176.658 175.328 -0.025 0.000 0.996 264 H CA 0.326 56.352 56.048 -0.036 0.000 1.157 264 H CB -0.109 29.635 29.762 -0.031 0.000 1.355 264 H HN 0.302 nan 8.280 nan 0.000 0.597 265 L N 0.535 121.543 121.223 -0.358 0.000 2.731 265 L HA 0.218 4.558 4.340 0.000 0.000 0.240 265 L C 0.137 176.899 176.870 -0.180 0.000 1.120 265 L CA -0.246 54.448 54.840 -0.243 0.000 0.913 265 L CB 0.504 42.442 42.059 -0.202 0.000 1.213 265 L HN 0.030 nan 8.230 nan 0.000 0.515 266 I N 1.387 121.792 120.570 -0.275 0.000 2.588 266 I HA 0.020 4.191 4.170 0.000 0.000 0.283 266 I C 0.197 176.186 176.117 -0.214 0.000 1.119 266 I CA 0.263 61.350 61.300 -0.355 0.000 1.419 266 I CB 0.537 38.312 38.000 -0.376 0.000 1.394 266 I HN -0.000 nan 8.210 nan 0.000 0.562 267 D N 7.632 127.907 120.400 -0.209 0.000 2.373 267 D HA 0.168 4.808 4.640 0.000 0.000 0.227 267 D C 0.170 176.472 176.300 0.004 0.000 1.091 267 D CA -0.384 53.535 54.000 -0.136 0.000 0.840 267 D CB 1.026 41.642 40.800 -0.307 0.000 1.060 267 D HN 0.232 nan 8.370 nan 0.000 0.502 268 M N 2.217 121.829 119.600 0.020 0.000 2.626 268 M HA 0.121 4.601 4.480 0.000 0.000 0.262 268 M C -0.334 176.068 176.300 0.170 0.000 1.256 268 M CA -0.302 55.052 55.300 0.090 0.000 0.981 268 M CB -0.508 32.106 32.600 0.023 0.000 1.492 268 M HN 0.206 nan 8.290 nan 0.000 0.474 269 D N 0.855 121.352 120.400 0.161 0.000 2.399 269 D HA -0.013 4.627 4.640 0.000 0.000 0.241 269 D C 1.594 178.045 176.300 0.253 0.000 1.133 269 D CA 0.197 54.288 54.000 0.152 0.000 0.890 269 D CB 0.587 41.433 40.800 0.077 0.000 1.201 269 D HN 0.446 nan 8.370 nan 0.000 0.432 270 H N 0.540 119.796 119.070 0.311 0.000 2.543 270 H HA -0.063 4.493 4.556 0.000 0.000 0.286 270 H C 0.160 175.763 175.328 0.458 0.000 1.037 270 H CA 0.940 57.237 56.048 0.414 0.000 1.250 270 H CB 0.375 30.466 29.762 0.549 0.000 1.373 270 H HN 0.357 nan 8.280 nan 0.000 0.580 271 E N 0.503 120.882 120.200 0.299 0.000 2.460 271 E HA 0.252 4.602 4.350 0.000 0.000 0.200 271 E C 2.042 178.911 176.600 0.449 0.000 1.011 271 E CA 0.504 57.122 56.400 0.363 0.000 0.912 271 E CB 0.613 30.405 29.700 0.154 0.000 0.953 271 E HN 0.541 nan 8.360 nan 0.000 0.494 272 A N 0.280 123.335 122.820 0.392 0.000 1.984 272 A HA 0.191 4.511 4.320 0.000 0.000 0.214 272 A C 0.893 178.667 177.584 0.316 0.000 1.173 272 A CA 0.293 52.546 52.037 0.360 0.000 0.673 272 A CB 0.481 19.753 19.000 0.454 0.000 0.830 272 A HN 0.085 nan 8.150 nan 0.000 0.453 273 S N -0.550 115.367 115.700 0.361 0.000 2.614 273 S HA 0.689 5.159 4.470 0.000 0.000 0.288 273 S C -0.866 173.938 174.600 0.340 0.000 1.137 273 S CA -0.631 57.688 58.200 0.198 0.000 0.992 273 S CB 1.178 64.562 63.200 0.308 0.000 1.026 273 S HN 0.477 nan 8.310 nan 0.000 0.486 274 F N 0.268 120.316 119.950 0.163 0.000 2.950 274 F HA 0.926 5.453 4.527 0.000 0.000 0.327 274 F C -1.422 174.032 175.800 -0.577 0.000 1.197 274 F CA -1.499 56.353 58.000 -0.247 0.000 0.954 274 F CB 0.911 39.838 39.000 -0.122 0.000 1.442 274 F HN 0.460 nan 8.300 nan 0.000 0.509 275 F N 0.246 119.700 119.950 -0.825 0.000 2.639 275 F HA 0.753 5.280 4.527 0.000 0.000 0.320 275 F C -0.772 174.526 175.800 -0.837 0.000 1.128 275 F CA -0.859 56.586 58.000 -0.926 0.000 1.037 275 F CB 1.622 39.800 39.000 -1.371 0.000 1.288 275 F HN 1.006 nan 8.300 nan 0.000 0.463 276 G N 2.081 110.075 108.800 -1.343 0.000 2.606 276 G HA2 0.955 4.915 3.960 0.000 0.000 0.300 276 G HA3 0.955 4.915 3.960 0.000 0.000 0.300 276 G C -2.274 172.116 174.900 -0.849 0.000 1.360 276 G CA -0.294 44.142 45.100 -1.107 0.000 0.783 276 G HN 1.553 nan 8.290 nan 0.000 0.484 277 A N -1.153 121.517 122.820 -0.249 0.000 2.597 277 A HA 0.877 5.197 4.320 0.000 0.000 0.292 277 A C -1.454 176.348 177.584 0.364 0.000 1.057 277 A CA -0.384 51.682 52.037 0.048 0.000 0.674 277 A CB 0.919 19.853 19.000 -0.110 0.000 1.278 277 A HN 2.226 nan 8.150 nan 0.000 0.416 278 F N -0.392 119.762 119.950 0.339 0.000 2.645 278 F HA 0.832 5.359 4.527 0.000 0.000 0.310 278 F C -1.032 174.805 175.800 0.062 0.000 1.102 278 F CA -1.329 56.811 58.000 0.235 0.000 0.952 278 F CB 0.673 39.810 39.000 0.228 0.000 1.326 278 F HN 0.575 nan 8.300 nan 0.000 0.456 279 L N 1.749 122.994 121.223 0.037 0.000 2.476 279 L HA 0.618 4.958 4.340 0.000 0.000 0.255 279 L C 0.509 177.396 176.870 0.028 0.000 1.218 279 L CA 0.188 54.824 54.840 -0.340 0.000 0.819 279 L CB 1.556 43.455 42.059 -0.267 0.000 1.119 279 L HN 0.875 nan 8.230 nan 0.000 0.485 280 V N -1.101 118.801 119.914 -0.019 0.000 4.604 280 V HA 0.680 4.800 4.120 0.000 0.000 0.603 280 V C 0.018 176.212 176.094 0.166 0.000 1.992 280 V CA -0.037 62.342 62.300 0.131 0.000 2.587 280 V CB -0.719 31.196 31.823 0.152 0.000 1.028 280 V HN 1.304 nan 8.190 nan 0.000 0.534 281 G N 0.000 108.836 108.800 0.059 0.000 5.446 281 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 281 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 281 G CA 0.000 45.109 45.100 0.015 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925