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 3ee5_1_C DATA FIRST_RESID 126 DATA SEQUENCE SLPAcPEESP LLVGPMLIEF NMPVDLELVA KQNPNVKMGG RYAPRDcVSP DATA SEQUENCE HKVAIIIPFR NRQEHLKYWL YYLHPVLQRQ QLDYGIYVIN QAGDTIFNRA DATA SEQUENCE KLLNVGFQEA LKDYDYTcFV FSDVDLIPMN DHNAYRcFSQ PRHISVAMDK DATA SEQUENCE FGFSLPYVQY FGGVSALSKQ QFLTINGFPN NYWGWGGEDD DIFNRLVFRG DATA SEQUENCE MSISRPNAVV GTTRHIRHSR DKKNEPNPQR FDRIAHTKET MLSDGLNSLT DATA SEQUENCE YQVLDVQRYP LYTQITVDIG TPS 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 126 S HA 0.000 nan 4.470 nan 0.000 0.327 126 S C 0.000 174.591 174.600 -0.014 0.000 1.055 126 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 126 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 127 L N 2.443 123.656 121.223 -0.017 0.000 2.615 127 L HA 0.229 4.569 4.340 0.000 0.000 0.284 127 L C -1.547 175.315 176.870 -0.014 0.000 1.237 127 L CA -0.759 54.071 54.840 -0.016 0.000 0.905 127 L CB -0.497 41.550 42.059 -0.021 0.000 1.149 127 L HN 0.565 nan 8.230 nan 0.000 0.499 128 P HA 0.250 nan 4.420 nan 0.000 0.278 128 P C -0.812 176.481 177.300 -0.011 0.000 1.266 128 P CA -0.664 62.429 63.100 -0.010 0.000 0.807 128 P CB 0.944 32.641 31.700 -0.006 0.000 1.094 129 A N 0.577 123.388 122.820 -0.013 0.000 2.407 129 A HA 0.240 4.560 4.320 0.000 0.000 0.248 129 A C 0.597 178.177 177.584 -0.007 0.000 1.082 129 A CA -0.360 51.666 52.037 -0.017 0.000 0.785 129 A CB -0.534 18.451 19.000 -0.024 0.000 1.020 129 A HN 0.655 nan 8.150 nan 0.000 0.489 130 c N 2.152 120.750 118.600 -0.003 0.000 2.700 130 c HA 0.361 4.931 4.570 0.000 0.000 0.397 130 c C -1.712 172.385 174.090 0.012 0.000 1.301 130 c CA -0.388 55.950 56.329 0.015 0.000 2.219 130 c CB -0.455 42.077 42.510 0.037 0.000 2.699 130 c HN 0.711 nan 8.230 nan 0.000 0.669 131 P HA 0.056 nan 4.420 nan 0.000 0.267 131 P C 0.731 178.045 177.300 0.023 0.000 1.200 131 P CA 0.232 63.342 63.100 0.016 0.000 0.772 131 P CB 0.345 32.055 31.700 0.017 0.000 0.855 132 E N 1.725 121.935 120.200 0.017 0.000 2.086 132 E HA -0.243 4.107 4.350 0.000 0.000 0.200 132 E C 0.332 176.960 176.600 0.045 0.000 1.012 132 E CA 1.284 57.699 56.400 0.025 0.000 0.812 132 E CB 0.218 29.929 29.700 0.018 0.000 0.743 132 E HN 0.467 nan 8.360 nan 0.000 0.453 133 E N 0.480 120.696 120.200 0.026 0.000 2.199 133 E HA 0.144 4.494 4.350 0.000 0.000 0.269 133 E C -1.399 175.204 176.600 0.006 0.000 0.899 133 E CA -0.362 56.045 56.400 0.012 0.000 0.772 133 E CB 1.844 31.535 29.700 -0.015 0.000 1.155 133 E HN 0.036 nan 8.360 nan 0.000 0.408 134 S N 3.670 119.372 115.700 0.004 0.000 2.549 134 S HA 0.120 4.590 4.470 0.000 0.000 0.286 134 S C -1.511 173.083 174.600 -0.009 0.000 1.314 134 S CA -0.954 57.252 58.200 0.009 0.000 1.062 134 S CB 0.671 63.880 63.200 0.016 0.000 0.865 134 S HN 0.443 nan 8.310 nan 0.000 0.498 135 P HA 0.152 nan 4.420 nan 0.000 0.261 135 P C 0.717 178.024 177.300 0.010 0.000 1.268 135 P CA 0.257 63.360 63.100 0.004 0.000 0.833 135 P CB 0.066 31.773 31.700 0.011 0.000 1.231 136 L N -0.964 120.266 121.223 0.013 0.000 2.567 136 L HA 0.168 4.508 4.340 0.000 0.000 0.225 136 L C 1.174 178.055 176.870 0.018 0.000 1.119 136 L CA -0.139 54.710 54.840 0.015 0.000 0.871 136 L CB -0.529 41.539 42.059 0.016 0.000 1.036 136 L HN -0.126 nan 8.230 nan 0.000 0.459 137 L N 1.069 122.306 121.223 0.023 0.000 2.490 137 L HA -0.005 4.335 4.340 0.000 0.000 0.274 137 L C 1.376 178.314 176.870 0.114 0.000 1.201 137 L CA -0.144 54.737 54.840 0.068 0.000 0.869 137 L CB 0.832 42.920 42.059 0.048 0.000 1.123 137 L HN 0.028 nan 8.230 nan 0.000 0.484 138 V N -0.328 119.639 119.914 0.089 0.000 3.643 138 V HA 0.490 4.610 4.120 0.000 0.000 0.280 138 V C 0.992 177.087 176.094 0.002 0.000 1.351 138 V CA 0.490 62.816 62.300 0.043 0.000 1.073 138 V CB -0.358 31.463 31.823 -0.003 0.000 0.863 138 V HN 1.129 nan 8.190 nan 0.000 0.436 139 G N 1.597 110.393 108.800 -0.007 0.000 2.512 139 G HA2 -0.215 3.745 3.960 0.000 0.000 0.254 139 G HA3 -0.215 3.745 3.960 0.000 0.000 0.254 139 G C -2.338 172.454 174.900 -0.181 0.000 1.199 139 G CA -0.072 44.849 45.100 -0.297 0.000 0.941 139 G HN 0.681 nan 8.290 nan 0.000 0.569 140 P HA 0.268 nan 4.420 nan 0.000 0.262 140 P C -0.207 177.027 177.300 -0.109 0.000 1.182 140 P CA 0.873 63.892 63.100 -0.135 0.000 0.761 140 P CB 0.301 31.924 31.700 -0.128 0.000 0.795 141 M N 2.370 121.902 119.600 -0.114 0.000 2.716 141 M HA 0.434 4.914 4.480 0.000 0.000 0.307 141 M C -0.017 176.205 176.300 -0.130 0.000 1.223 141 M CA -1.168 54.067 55.300 -0.109 0.000 0.871 141 M CB 1.847 34.378 32.600 -0.115 0.000 1.739 141 M HN 0.099 nan 8.290 nan 0.000 0.475 142 L N 2.920 124.079 121.223 -0.108 0.000 2.265 142 L HA 0.478 4.818 4.340 0.000 0.000 0.288 142 L C -0.915 175.839 176.870 -0.194 0.000 1.058 142 L CA -0.559 54.208 54.840 -0.123 0.000 0.809 142 L CB 0.533 42.554 42.059 -0.063 0.000 1.179 142 L HN 0.445 nan 8.230 nan 0.000 0.429 143 I N 3.393 123.757 120.570 -0.343 0.000 2.389 143 I HA 0.425 4.596 4.170 0.000 0.000 0.288 143 I C -0.105 175.631 176.117 -0.634 0.000 0.999 143 I CA -0.327 60.567 61.300 -0.676 0.000 1.129 143 I CB 1.686 39.170 38.000 -0.860 0.000 1.288 143 I HN 0.652 nan 8.210 nan 0.000 0.444 144 E N 5.741 125.658 120.200 -0.471 0.000 2.293 144 E HA 0.478 4.828 4.350 0.000 0.000 0.270 144 E C -1.412 174.904 176.600 -0.474 0.000 0.879 144 E CA -0.531 55.609 56.400 -0.433 0.000 0.756 144 E CB 2.881 32.509 29.700 -0.119 0.000 1.208 144 E HN 0.361 nan 8.360 nan 0.000 0.428 145 F N 2.534 122.368 119.950 -0.193 0.000 2.449 145 F HA 0.233 4.760 4.527 0.000 0.000 0.329 145 F C 0.553 176.240 175.800 -0.189 0.000 1.245 145 F CA -0.571 57.125 58.000 -0.507 0.000 1.193 145 F CB 0.213 38.868 39.000 -0.576 0.000 1.425 145 F HN 0.360 nan 8.300 nan 0.000 0.544 146 N N 0.277 119.045 118.700 0.112 0.000 2.127 146 N HA 0.077 4.817 4.740 0.000 0.000 0.229 146 N C -0.527 175.070 175.510 0.144 0.000 1.374 146 N CA -0.373 52.758 53.050 0.134 0.000 0.763 146 N CB 0.238 38.767 38.487 0.070 0.000 1.269 146 N HN 0.180 nan 8.380 nan 0.000 0.516 147 M N -0.937 118.786 119.600 0.204 0.000 2.690 147 M HA 0.743 5.223 4.480 0.000 0.000 0.302 147 M C -3.047 173.333 176.300 0.134 0.000 1.234 147 M CA -1.641 53.736 55.300 0.127 0.000 0.853 147 M CB 1.096 33.733 32.600 0.063 0.000 1.748 147 M HN -0.157 nan 8.290 nan 0.000 0.469 148 P HA 0.409 nan 4.420 nan 0.000 0.280 148 P C -1.076 176.141 177.300 -0.137 0.000 1.244 148 P CA -0.305 62.770 63.100 -0.043 0.000 0.784 148 P CB 1.291 32.971 31.700 -0.033 0.000 0.913 149 V N 3.420 123.194 119.914 -0.233 0.000 2.370 149 V HA 0.183 4.304 4.120 0.000 0.000 0.283 149 V C 0.086 176.065 176.094 -0.191 0.000 1.023 149 V CA -0.177 61.942 62.300 -0.302 0.000 0.857 149 V CB 1.343 32.898 31.823 -0.445 0.000 0.985 149 V HN 0.567 nan 8.190 nan 0.000 0.443 150 D N 4.393 124.709 120.400 -0.140 0.000 2.473 150 D HA 0.303 4.943 4.640 0.000 0.000 0.226 150 D C 1.075 177.351 176.300 -0.040 0.000 1.089 150 D CA -0.308 53.647 54.000 -0.076 0.000 0.883 150 D CB 1.094 41.861 40.800 -0.054 0.000 1.029 150 D HN 0.402 nan 8.370 nan 0.000 0.517 151 L N 2.398 123.603 121.223 -0.030 0.000 2.197 151 L HA -0.183 4.157 4.340 0.000 0.000 0.215 151 L C 1.770 178.655 176.870 0.025 0.000 1.095 151 L CA 1.195 56.044 54.840 0.014 0.000 0.764 151 L CB -0.135 41.936 42.059 0.020 0.000 0.897 151 L HN 0.500 nan 8.230 nan 0.000 0.436 152 E N -0.474 119.731 120.200 0.008 0.000 2.208 152 E HA -0.197 4.153 4.350 0.000 0.000 0.193 152 E C 1.998 178.606 176.600 0.012 0.000 0.988 152 E CA 0.546 56.953 56.400 0.011 0.000 0.828 152 E CB 0.078 29.780 29.700 0.005 0.000 0.763 152 E HN 0.262 nan 8.360 nan 0.000 0.478 153 L N 0.391 121.620 121.223 0.011 0.000 2.127 153 L HA -0.061 4.279 4.340 0.000 0.000 0.203 153 L C 2.127 179.020 176.870 0.038 0.000 1.080 153 L CA 1.124 55.974 54.840 0.017 0.000 0.768 153 L CB -0.248 41.814 42.059 0.006 0.000 0.924 153 L HN -0.088 nan 8.230 nan 0.000 0.444 154 V N 0.317 120.266 119.914 0.059 0.000 2.392 154 V HA -0.299 3.821 4.120 0.000 0.000 0.249 154 V C 2.784 178.901 176.094 0.038 0.000 1.059 154 V CA 1.580 63.937 62.300 0.095 0.000 1.051 154 V CB -1.453 30.459 31.823 0.147 0.000 0.658 154 V HN 0.559 nan 8.190 nan 0.000 0.455 155 A N -0.392 122.442 122.820 0.023 0.000 1.930 155 A HA -0.194 4.127 4.320 0.000 0.000 0.217 155 A C 2.295 179.871 177.584 -0.014 0.000 1.175 155 A CA 1.700 53.733 52.037 -0.008 0.000 0.627 155 A CB -0.387 18.614 19.000 0.002 0.000 0.815 155 A HN 0.527 nan 8.150 nan 0.000 0.443 156 K N -0.323 120.077 120.400 -0.000 0.000 2.211 156 K HA -0.135 4.185 4.320 0.000 0.000 0.203 156 K C 2.163 178.760 176.600 -0.005 0.000 1.050 156 K CA 1.491 57.777 56.287 -0.002 0.000 0.945 156 K CB -0.110 32.392 32.500 0.004 0.000 0.732 156 K HN 0.644 nan 8.250 nan 0.000 0.451 157 Q N 0.007 119.806 119.800 -0.001 0.000 2.269 157 Q HA 0.015 4.355 4.340 0.000 0.000 0.201 157 Q C 0.358 176.337 176.000 -0.035 0.000 0.946 157 Q CA 0.575 56.372 55.803 -0.009 0.000 0.877 157 Q CB 0.225 28.968 28.738 0.008 0.000 0.963 157 Q HN 0.239 nan 8.270 nan 0.000 0.472 158 N N 1.638 120.308 118.700 -0.050 0.000 2.908 158 N HA 0.120 4.860 4.740 0.000 0.000 0.316 158 N C -2.046 173.418 175.510 -0.076 0.000 1.619 158 N CA -0.898 52.100 53.050 -0.088 0.000 1.045 158 N CB 1.002 39.403 38.487 -0.143 0.000 1.357 158 N HN 0.156 nan 8.380 nan 0.000 0.501 159 P HA -0.102 nan 4.420 nan 0.000 0.221 159 P C 0.590 177.886 177.300 -0.006 0.000 1.145 159 P CA 1.118 64.204 63.100 -0.023 0.000 0.795 159 P CB 0.469 32.162 31.700 -0.011 0.000 0.775 160 N N -0.421 118.290 118.700 0.018 0.000 2.412 160 N HA 0.016 4.756 4.740 0.000 0.000 0.184 160 N C 0.340 175.925 175.510 0.126 0.000 1.101 160 N CA 0.192 53.303 53.050 0.101 0.000 0.881 160 N CB 0.032 38.663 38.487 0.240 0.000 0.969 160 N HN 0.080 nan 8.380 nan 0.000 0.459 161 V N 2.429 122.344 119.914 0.002 0.000 2.439 161 V HA 0.024 4.144 4.120 0.000 0.000 0.271 161 V C 0.512 176.567 176.094 -0.065 0.000 1.040 161 V CA -0.103 62.158 62.300 -0.066 0.000 1.002 161 V CB 0.268 31.918 31.823 -0.288 0.000 1.000 161 V HN 0.020 nan 8.190 nan 0.000 0.477 162 K N 4.375 124.736 120.400 -0.064 0.000 2.126 162 K HA 0.435 4.755 4.320 0.000 0.000 0.257 162 K C 0.263 176.819 176.600 -0.072 0.000 1.007 162 K CA -0.609 55.635 56.287 -0.071 0.000 0.928 162 K CB 0.354 32.800 32.500 -0.091 0.000 1.013 162 K HN 0.446 nan 8.250 nan 0.000 0.473 163 M N 1.471 121.033 119.600 -0.063 0.000 2.226 163 M HA -0.073 4.408 4.480 0.000 0.000 0.352 163 M C 1.189 177.444 176.300 -0.076 0.000 1.226 163 M CA 1.538 56.801 55.300 -0.062 0.000 0.943 163 M CB -0.886 31.677 32.600 -0.062 0.000 1.805 163 M HN 0.972 nan 8.290 nan 0.000 0.465 164 G N 2.226 110.979 108.800 -0.079 0.000 2.157 164 G HA2 -0.113 3.847 3.960 0.000 0.000 0.248 164 G HA3 -0.113 3.847 3.960 0.000 0.000 0.248 164 G C 0.748 175.600 174.900 -0.080 0.000 0.979 164 G CA 0.394 45.432 45.100 -0.103 0.000 0.650 164 G HN 1.776 nan 8.290 nan 0.000 0.529 165 G N -0.955 107.837 108.800 -0.013 0.000 2.324 165 G HA2 -0.132 3.828 3.960 0.000 0.000 0.292 165 G HA3 -0.132 3.828 3.960 0.000 0.000 0.292 165 G C 0.082 174.971 174.900 -0.018 0.000 1.079 165 G CA 0.795 45.946 45.100 0.085 0.000 1.026 165 G HN 0.836 nan 8.290 nan 0.000 0.506 166 R N -0.787 119.641 120.500 -0.120 0.000 2.514 166 R HA 0.708 5.048 4.340 0.000 0.000 0.301 166 R C -1.010 175.136 176.300 -0.256 0.000 0.962 166 R CA -0.854 55.114 56.100 -0.220 0.000 0.882 166 R CB 1.908 32.092 30.300 -0.194 0.000 1.143 166 R HN 0.455 nan 8.270 nan 0.000 0.452 167 Y N 0.060 119.998 120.300 -0.602 0.000 2.513 167 Y HA 0.598 5.149 4.550 0.000 0.000 0.340 167 Y C -1.795 173.925 175.900 -0.301 0.000 1.055 167 Y CA -0.625 57.189 58.100 -0.477 0.000 1.020 167 Y CB 2.132 40.258 38.460 -0.556 0.000 1.301 167 Y HN 0.745 nan 8.280 nan 0.000 0.453 168 A N 5.923 128.030 122.820 -1.189 0.000 2.547 168 A HA 0.729 5.049 4.320 0.000 0.000 0.297 168 A C -3.177 173.792 177.584 -1.025 0.000 1.056 168 A CA -1.889 49.673 52.037 -0.791 0.000 0.688 168 A CB 1.432 20.204 19.000 -0.380 0.000 1.282 168 A HN 0.481 nan 8.150 nan 0.000 0.400 169 P HA 0.093 nan 4.420 nan 0.000 0.264 169 P C 0.657 177.853 177.300 -0.173 0.000 1.183 169 P CA 0.056 63.039 63.100 -0.195 0.000 0.763 169 P CB 0.546 32.254 31.700 0.014 0.000 0.807 170 R N 2.943 123.385 120.500 -0.096 0.000 2.153 170 R HA -0.061 4.279 4.340 0.000 0.000 0.218 170 R C 0.393 176.672 176.300 -0.034 0.000 1.072 170 R CA 1.218 57.277 56.100 -0.069 0.000 0.990 170 R CB 0.100 30.382 30.300 -0.030 0.000 0.889 170 R HN 0.441 nan 8.270 nan 0.000 0.452 171 D N -0.410 119.985 120.400 -0.009 0.000 2.360 171 D HA 0.061 4.701 4.640 0.000 0.000 0.210 171 D C 0.370 176.668 176.300 -0.003 0.000 1.047 171 D CA 0.407 54.407 54.000 -0.001 0.000 0.854 171 D CB 0.580 41.389 40.800 0.014 0.000 0.936 171 D HN 0.293 nan 8.370 nan 0.000 0.514 172 c N -1.791 116.805 118.600 -0.006 0.000 3.307 172 c HA 0.581 5.151 4.570 0.000 0.000 0.333 172 c C -0.447 173.637 174.090 -0.011 0.000 1.291 172 c CA -1.124 55.202 56.329 -0.004 0.000 1.273 172 c CB 1.043 43.559 42.510 0.009 0.000 1.580 172 c HN -0.135 nan 8.230 nan 0.000 0.481 173 V N 2.582 122.488 119.914 -0.013 0.000 2.432 173 V HA 0.515 4.635 4.120 0.000 0.000 0.271 173 V C 0.741 176.827 176.094 -0.014 0.000 1.046 173 V CA 0.532 62.822 62.300 -0.017 0.000 0.945 173 V CB 1.261 33.070 31.823 -0.023 0.000 0.992 173 V HN 1.030 nan 8.190 nan 0.000 0.471 174 S N 6.606 122.306 115.700 0.001 0.000 2.525 174 S HA 0.444 4.914 4.470 0.000 0.000 0.278 174 S C -1.076 173.485 174.600 -0.064 0.000 1.234 174 S CA -1.252 56.951 58.200 0.006 0.000 1.058 174 S CB 1.383 64.642 63.200 0.098 0.000 0.983 174 S HN 0.713 nan 8.310 nan 0.000 0.495 175 P HA 0.128 nan 4.420 nan 0.000 0.255 175 P C -0.607 176.490 177.300 -0.338 0.000 1.248 175 P CA 0.168 63.094 63.100 -0.290 0.000 0.807 175 P CB -0.015 31.457 31.700 -0.380 0.000 1.150 176 H N 1.305 120.400 119.070 0.040 0.000 2.641 176 H HA 0.333 4.889 4.556 0.000 0.000 0.295 176 H C 0.103 175.501 175.328 0.117 0.000 1.070 176 H CA -0.331 55.751 56.048 0.056 0.000 1.257 176 H CB 0.927 30.721 29.762 0.053 0.000 1.393 176 H HN 0.048 nan 8.280 nan 0.000 0.464 177 K N 3.404 123.928 120.400 0.206 0.000 2.354 177 K HA 0.358 4.678 4.320 0.000 0.000 0.257 177 K C -0.632 176.148 176.600 0.300 0.000 1.062 177 K CA -0.469 55.984 56.287 0.278 0.000 0.971 177 K CB 1.432 34.019 32.500 0.144 0.000 1.305 177 K HN 0.199 nan 8.250 nan 0.000 0.449 178 V N 1.925 122.042 119.914 0.339 0.000 2.417 178 V HA 0.492 4.612 4.120 0.000 0.000 0.291 178 V C -0.115 175.938 176.094 -0.067 0.000 1.024 178 V CA -1.057 61.303 62.300 0.100 0.000 0.861 178 V CB 1.527 33.423 31.823 0.122 0.000 0.985 178 V HN 0.740 nan 8.190 nan 0.000 0.436 179 A N 6.128 128.611 122.820 -0.563 0.000 2.249 179 A HA 0.815 5.135 4.320 0.000 0.000 0.314 179 A C -0.524 176.932 177.584 -0.215 0.000 1.290 179 A CA -0.415 51.219 52.037 -0.671 0.000 0.893 179 A CB 0.199 18.534 19.000 -1.108 0.000 1.165 179 A HN 0.803 nan 8.150 nan 0.000 0.530 180 I N 3.480 124.072 120.570 0.036 0.000 2.315 180 I HA 0.299 4.469 4.170 0.000 0.000 0.291 180 I C -0.536 175.633 176.117 0.087 0.000 1.006 180 I CA 0.019 61.368 61.300 0.081 0.000 1.265 180 I CB 1.109 39.253 38.000 0.240 0.000 1.387 180 I HN 0.490 nan 8.210 nan 0.000 0.475 181 I N 7.630 128.210 120.570 0.016 0.000 2.362 181 I HA 0.410 4.580 4.170 0.000 0.000 0.289 181 I C -0.385 175.785 176.117 0.088 0.000 0.994 181 I CA -0.360 60.989 61.300 0.082 0.000 1.158 181 I CB 1.310 39.382 38.000 0.119 0.000 1.315 181 I HN 0.386 nan 8.210 nan 0.000 0.451 182 I N 8.472 129.047 120.570 0.008 0.000 2.355 182 I HA 0.345 4.515 4.170 0.000 0.000 0.288 182 I C -2.253 173.930 176.117 0.110 0.000 0.999 182 I CA -2.071 59.208 61.300 -0.035 0.000 1.163 182 I CB 1.691 39.499 38.000 -0.319 0.000 1.316 182 I HN 0.269 nan 8.210 nan 0.000 0.454 183 P HA 0.186 nan 4.420 nan 0.000 0.276 183 P C -1.123 176.436 177.300 0.433 0.000 1.235 183 P CA 0.128 63.391 63.100 0.270 0.000 0.772 183 P CB 0.946 32.804 31.700 0.265 0.000 0.871 184 F N 3.227 123.342 119.950 0.274 0.000 2.619 184 F HA 0.643 5.170 4.527 0.000 0.000 0.308 184 F C -0.955 175.026 175.800 0.301 0.000 1.097 184 F CA -0.815 57.320 58.000 0.225 0.000 0.953 184 F CB 2.318 41.367 39.000 0.081 0.000 1.287 184 F HN 0.322 nan 8.300 nan 0.000 0.446 185 R N 4.440 124.539 120.500 -0.669 0.000 3.262 185 R HA 0.207 4.547 4.340 0.000 0.000 0.270 185 R C -1.038 174.809 176.300 -0.755 0.000 1.147 185 R CA -0.391 55.417 56.100 -0.488 0.000 1.189 185 R CB 0.673 31.000 30.300 0.045 0.000 1.271 185 R HN 0.831 nan 8.270 nan 0.000 0.447 186 N N 2.218 120.514 118.700 -0.673 0.000 2.725 186 N HA -0.178 4.562 4.740 0.000 0.000 0.251 186 N C -0.996 174.189 175.510 -0.541 0.000 1.031 186 N CA 0.870 53.655 53.050 -0.441 0.000 0.720 186 N CB -0.039 38.297 38.487 -0.251 0.000 0.930 186 N HN 0.617 nan 8.380 nan 0.000 0.543 187 R N 0.287 120.315 120.500 -0.786 0.000 2.734 187 R HA 0.154 4.495 4.340 0.000 0.000 0.395 187 R C 1.042 177.353 176.300 0.019 0.000 1.096 187 R CA -0.297 55.522 56.100 -0.469 0.000 1.071 187 R CB 0.425 30.463 30.300 -0.437 0.000 1.348 187 R HN 0.401 nan 8.270 nan 0.000 0.600 188 Q N 1.223 121.085 119.800 0.105 0.000 2.124 188 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 188 Q C 1.678 177.702 176.000 0.040 0.000 0.977 188 Q CA 1.790 57.707 55.803 0.191 0.000 0.850 188 Q CB 0.200 29.016 28.738 0.131 0.000 0.901 188 Q HN 0.390 nan 8.270 nan 0.000 0.429 189 E N -1.143 119.038 120.200 -0.033 0.000 2.072 189 E HA -0.219 4.131 4.350 0.000 0.000 0.191 189 E C 1.748 178.396 176.600 0.080 0.000 0.985 189 E CA 1.099 57.475 56.400 -0.040 0.000 0.801 189 E CB -0.115 29.572 29.700 -0.023 0.000 0.750 189 E HN 0.681 nan 8.360 nan 0.000 0.452 190 H N -0.269 118.829 119.070 0.047 0.000 2.353 190 H HA -0.138 4.418 4.556 0.000 0.000 0.300 190 H C 2.302 177.719 175.328 0.148 0.000 1.090 190 H CA 0.887 57.002 56.048 0.113 0.000 1.327 190 H CB 0.098 29.872 29.762 0.020 0.000 1.383 190 H HN 0.137 nan 8.280 nan 0.000 0.508 191 L N 1.819 123.179 121.223 0.229 0.000 2.127 191 L HA -0.179 4.161 4.340 0.000 0.000 0.211 191 L C 1.899 178.811 176.870 0.070 0.000 1.089 191 L CA 1.624 56.515 54.840 0.085 0.000 0.757 191 L CB -0.295 41.676 42.059 -0.146 0.000 0.899 191 L HN 0.070 nan 8.230 nan 0.000 0.434 192 K N -1.480 118.916 120.400 -0.006 0.000 2.097 192 K HA -0.194 4.126 4.320 0.000 0.000 0.206 192 K C 2.109 178.710 176.600 0.003 0.000 1.049 192 K CA 1.992 58.231 56.287 -0.080 0.000 0.933 192 K CB -0.409 31.952 32.500 -0.232 0.000 0.717 192 K HN 0.407 nan 8.250 nan 0.000 0.442 193 Y N -0.825 119.589 120.300 0.190 0.000 2.220 193 Y HA -0.229 4.321 4.550 0.000 0.000 0.291 193 Y C 2.395 178.510 175.900 0.358 0.000 1.129 193 Y CA 0.652 58.922 58.100 0.284 0.000 1.161 193 Y CB -0.267 38.407 38.460 0.356 0.000 0.997 193 Y HN 0.205 nan 8.280 nan 0.000 0.522 194 W N 0.918 122.392 121.300 0.291 0.000 2.335 194 W HA -0.261 4.399 4.660 0.000 0.000 0.311 194 W C 1.728 178.303 176.519 0.092 0.000 1.213 194 W CA 1.898 59.352 57.345 0.182 0.000 1.274 194 W CB -0.367 29.137 29.460 0.073 0.000 1.148 194 W HN -0.019 nan 8.180 nan 0.000 0.498 195 L N -0.938 120.544 121.223 0.431 0.000 2.093 195 L HA -0.233 4.108 4.340 0.000 0.000 0.208 195 L C 2.387 179.342 176.870 0.141 0.000 1.085 195 L CA 1.374 56.383 54.840 0.282 0.000 0.755 195 L CB -1.310 40.923 42.059 0.291 0.000 0.904 195 L HN 0.065 nan 8.230 nan 0.000 0.435 196 Y N -0.149 120.143 120.300 -0.013 0.000 2.165 196 Y HA -0.322 4.228 4.550 0.000 0.000 0.286 196 Y C 2.264 177.999 175.900 -0.275 0.000 1.155 196 Y CA 1.603 59.603 58.100 -0.166 0.000 1.164 196 Y CB -0.441 37.844 38.460 -0.291 0.000 0.978 196 Y HN 0.070 nan 8.280 nan 0.000 0.513 197 Y N -1.879 118.340 120.300 -0.135 0.000 2.262 197 Y HA -0.113 4.437 4.550 0.000 0.000 0.295 197 Y C 2.289 177.921 175.900 -0.446 0.000 1.121 197 Y CA 0.253 58.168 58.100 -0.309 0.000 1.144 197 Y CB -0.122 38.250 38.460 -0.147 0.000 1.043 197 Y HN 0.027 nan 8.280 nan 0.000 0.528 198 L N -0.458 120.456 121.223 -0.516 0.000 2.156 198 L HA -0.203 4.137 4.340 0.000 0.000 0.208 198 L C 2.134 178.667 176.870 -0.562 0.000 1.095 198 L CA 1.740 56.100 54.840 -0.800 0.000 0.770 198 L CB -1.306 39.781 42.059 -1.619 0.000 0.914 198 L HN 0.402 nan 8.230 nan 0.000 0.439 199 H N -0.177 118.698 119.070 -0.325 0.000 2.421 199 H HA -0.074 4.482 4.556 0.000 0.000 0.298 199 H C -0.402 174.792 175.328 -0.223 0.000 1.087 199 H CA 1.283 57.225 56.048 -0.176 0.000 1.330 199 H CB -1.081 28.656 29.762 -0.042 0.000 1.388 199 H HN 0.282 nan 8.280 nan 0.000 0.526 200 P HA -0.070 nan 4.420 nan 0.000 0.218 200 P C 1.964 179.148 177.300 -0.193 0.000 1.152 200 P CA 0.579 63.579 63.100 -0.167 0.000 0.826 200 P CB 0.263 31.848 31.700 -0.191 0.000 0.790 201 V N -0.267 119.498 119.914 -0.248 0.000 2.343 201 V HA -0.218 3.902 4.120 0.000 0.000 0.247 201 V C 2.346 178.260 176.094 -0.300 0.000 1.051 201 V CA 1.701 63.838 62.300 -0.272 0.000 1.036 201 V CB -1.230 30.373 31.823 -0.367 0.000 0.654 201 V HN 0.060 nan 8.190 nan 0.000 0.451 202 L N -0.695 120.280 121.223 -0.414 0.000 2.093 202 L HA -0.209 4.131 4.340 0.000 0.000 0.208 202 L C 2.614 179.335 176.870 -0.248 0.000 1.085 202 L CA 1.492 56.028 54.840 -0.507 0.000 0.755 202 L CB -0.578 40.825 42.059 -1.095 0.000 0.904 202 L HN 0.357 nan 8.230 nan 0.000 0.435 203 Q N -0.366 119.309 119.800 -0.208 0.000 2.083 203 Q HA -0.132 4.208 4.340 0.000 0.000 0.198 203 Q C 2.355 178.303 176.000 -0.088 0.000 0.969 203 Q CA 1.094 56.731 55.803 -0.276 0.000 0.838 203 Q CB -0.029 28.373 28.738 -0.560 0.000 0.900 203 Q HN 0.387 nan 8.270 nan 0.000 0.436 204 R N 0.507 120.948 120.500 -0.099 0.000 2.152 204 R HA -0.123 4.217 4.340 0.000 0.000 0.232 204 R C 1.741 178.037 176.300 -0.006 0.000 1.117 204 R CA 0.963 57.038 56.100 -0.042 0.000 0.981 204 R CB -0.015 30.251 30.300 -0.056 0.000 0.870 204 R HN 0.363 nan 8.270 nan 0.000 0.451 205 Q N 0.406 120.192 119.800 -0.023 0.000 2.482 205 Q HA -0.031 4.309 4.340 0.000 0.000 0.209 205 Q C -0.297 175.757 176.000 0.090 0.000 0.961 205 Q CA 0.093 55.899 55.803 0.006 0.000 0.945 205 Q CB 0.364 29.076 28.738 -0.043 0.000 1.012 205 Q HN 0.232 nan 8.270 nan 0.000 0.515 206 Q N 0.171 120.063 119.800 0.154 0.000 2.451 206 Q HA -0.205 4.135 4.340 0.000 0.000 0.305 206 Q C -0.988 175.186 176.000 0.291 0.000 1.345 206 Q CA 0.312 56.263 55.803 0.246 0.000 0.854 206 Q CB -1.824 27.012 28.738 0.165 0.000 1.162 206 Q HN 0.406 nan 8.270 nan 0.000 0.440 207 L N -0.088 121.357 121.223 0.369 0.000 2.360 207 L HA 0.432 4.772 4.340 0.000 0.000 0.271 207 L C 0.516 177.687 176.870 0.501 0.000 1.057 207 L CA -0.804 54.278 54.840 0.402 0.000 0.803 207 L CB 0.807 43.058 42.059 0.321 0.000 1.207 207 L HN -0.020 nan 8.230 nan 0.000 0.445 208 D N 1.780 122.396 120.400 0.359 0.000 2.485 208 D HA 0.255 4.895 4.640 0.000 0.000 0.221 208 D C -1.028 175.488 176.300 0.359 0.000 1.112 208 D CA -0.127 54.006 54.000 0.223 0.000 0.911 208 D CB 0.124 41.024 40.800 0.167 0.000 1.019 208 D HN 0.330 nan 8.370 nan 0.000 0.516 209 Y N 0.652 121.095 120.300 0.238 0.000 2.662 209 Y HA 0.873 5.423 4.550 0.000 0.000 0.335 209 Y C -0.289 175.766 175.900 0.258 0.000 1.066 209 Y CA -1.365 56.900 58.100 0.276 0.000 1.116 209 Y CB 1.376 39.970 38.460 0.224 0.000 1.308 209 Y HN 0.203 nan 8.280 nan 0.000 0.502 210 G N 1.544 110.560 108.800 0.361 0.000 2.719 210 G HA2 0.587 4.547 3.960 0.000 0.000 0.298 210 G HA3 0.587 4.547 3.960 0.000 0.000 0.298 210 G C -2.059 172.880 174.900 0.065 0.000 1.411 210 G CA -0.946 44.225 45.100 0.118 0.000 0.991 210 G HN 0.553 nan 8.290 nan 0.000 0.509 211 I N 1.158 121.682 120.570 -0.076 0.000 2.359 211 I HA 0.415 4.585 4.170 0.000 0.000 0.294 211 I C -1.090 174.808 176.117 -0.365 0.000 0.987 211 I CA -1.176 60.104 61.300 -0.033 0.000 1.225 211 I CB 1.020 39.129 38.000 0.181 0.000 1.366 211 I HN 0.403 nan 8.210 nan 0.000 0.466 212 Y N 4.583 124.905 120.300 0.037 0.000 2.329 212 Y HA 0.405 4.955 4.550 0.000 0.000 0.328 212 Y C -0.025 175.862 175.900 -0.021 0.000 0.992 212 Y CA -0.879 57.240 58.100 0.032 0.000 1.151 212 Y CB 2.008 40.474 38.460 0.009 0.000 1.150 212 Y HN 0.180 nan 8.280 nan 0.000 0.450 213 V N 5.743 125.728 119.914 0.119 0.000 2.334 213 V HA 0.254 4.374 4.120 0.000 0.000 0.267 213 V C -0.153 175.993 176.094 0.088 0.000 1.040 213 V CA -0.601 61.684 62.300 -0.026 0.000 0.866 213 V CB 0.455 32.140 31.823 -0.230 0.000 1.019 213 V HN 0.500 nan 8.190 nan 0.000 0.468 214 I N 4.554 125.201 120.570 0.128 0.000 2.294 214 I HA 0.243 4.413 4.170 0.000 0.000 0.295 214 I C 0.380 176.636 176.117 0.232 0.000 1.098 214 I CA -0.191 61.194 61.300 0.141 0.000 1.277 214 I CB 0.088 38.139 38.000 0.085 0.000 1.434 214 I HN 0.538 nan 8.210 nan 0.000 0.498 215 N N 5.481 124.336 118.700 0.258 0.000 2.422 215 N HA 0.064 4.804 4.740 0.000 0.000 0.264 215 N C -0.155 175.504 175.510 0.250 0.000 1.063 215 N CA -0.210 53.072 53.050 0.386 0.000 0.959 215 N CB 0.892 39.619 38.487 0.400 0.000 1.087 215 N HN 0.521 nan 8.380 nan 0.000 0.483 216 Q N 2.936 122.887 119.800 0.252 0.000 2.296 216 Q HA 0.365 4.705 4.340 0.000 0.000 0.263 216 Q C -0.568 175.535 176.000 0.172 0.000 1.026 216 Q CA -0.702 55.201 55.803 0.166 0.000 0.912 216 Q CB 0.435 29.268 28.738 0.159 0.000 1.198 216 Q HN 0.723 nan 8.270 nan 0.000 0.407 217 A N 3.822 126.728 122.820 0.144 0.000 2.462 217 A HA 0.582 4.902 4.320 0.000 0.000 0.243 217 A C 0.692 178.352 177.584 0.127 0.000 1.076 217 A CA 0.591 52.708 52.037 0.132 0.000 0.773 217 A CB -0.174 18.897 19.000 0.120 0.000 1.010 217 A HN 1.205 nan 8.150 nan 0.000 0.493 218 G N 0.996 109.862 108.800 0.111 0.000 2.782 218 G HA2 -0.114 3.847 3.960 0.000 0.000 0.228 218 G HA3 -0.114 3.847 3.960 0.000 0.000 0.228 218 G C -0.304 174.658 174.900 0.104 0.000 1.372 218 G CA 0.105 45.264 45.100 0.098 0.000 0.862 218 G HN 0.798 nan 8.290 nan 0.000 0.547 219 D N 0.708 121.161 120.400 0.089 0.000 2.623 219 D HA 0.270 4.910 4.640 0.000 0.000 0.252 219 D C 1.338 177.693 176.300 0.092 0.000 1.294 219 D CA 0.803 54.855 54.000 0.087 0.000 0.824 219 D CB 0.338 41.174 40.800 0.059 0.000 1.070 219 D HN 0.769 nan 8.370 nan 0.000 0.487 220 T N -1.883 112.737 114.554 0.110 0.000 2.849 220 T HA 0.378 4.728 4.350 0.000 0.000 0.276 220 T C 0.908 175.713 174.700 0.176 0.000 0.971 220 T CA -0.725 61.436 62.100 0.102 0.000 0.949 220 T CB 1.594 70.501 68.868 0.064 0.000 1.093 220 T HN 0.011 nan 8.240 nan 0.000 0.545 221 I N 0.944 121.621 120.570 0.177 0.000 2.845 221 I HA 0.106 4.276 4.170 0.000 0.000 0.296 221 I C -0.074 176.315 176.117 0.454 0.000 1.216 221 I CA -0.308 61.166 61.300 0.290 0.000 1.438 221 I CB 0.095 38.251 38.000 0.261 0.000 1.342 221 I HN 0.550 nan 8.210 nan 0.000 0.577 222 F N 7.994 128.089 119.950 0.242 0.000 2.518 222 F HA 0.148 4.675 4.527 0.000 0.000 0.359 222 F C 0.581 176.484 175.800 0.172 0.000 1.118 222 F CA 0.097 58.211 58.000 0.191 0.000 1.287 222 F CB 0.279 39.354 39.000 0.126 0.000 1.132 222 F HN 0.475 nan 8.300 nan 0.000 0.587 223 N N 5.230 123.644 118.700 -0.475 0.000 2.790 223 N HA 0.122 4.862 4.740 0.000 0.000 0.256 223 N C 1.008 176.157 175.510 -0.602 0.000 1.409 223 N CA -0.278 52.459 53.050 -0.521 0.000 0.799 223 N CB 0.207 38.179 38.487 -0.860 0.000 1.170 223 N HN 0.859 nan 8.380 nan 0.000 0.507 224 R N 1.815 122.064 120.500 -0.419 0.000 2.136 224 R HA -0.238 4.102 4.340 0.000 0.000 0.242 224 R C 1.521 177.712 176.300 -0.181 0.000 1.131 224 R CA 2.553 58.527 56.100 -0.210 0.000 0.937 224 R CB -0.230 30.121 30.300 0.086 0.000 0.863 224 R HN 0.406 nan 8.270 nan 0.000 0.435 225 A N 0.349 123.055 122.820 -0.190 0.000 2.019 225 A HA -0.174 4.146 4.320 0.000 0.000 0.219 225 A C 2.097 179.631 177.584 -0.083 0.000 1.164 225 A CA 1.646 53.602 52.037 -0.136 0.000 0.644 225 A CB -0.431 18.440 19.000 -0.215 0.000 0.805 225 A HN 0.465 nan 8.150 nan 0.000 0.449 226 K N -0.433 119.843 120.400 -0.206 0.000 2.116 226 K HA 0.084 4.404 4.320 0.000 0.000 0.203 226 K C 1.762 178.269 176.600 -0.154 0.000 1.052 226 K CA 0.703 56.880 56.287 -0.182 0.000 0.952 226 K CB -0.222 32.104 32.500 -0.290 0.000 0.729 226 K HN 0.492 nan 8.250 nan 0.000 0.446 227 L N 0.984 122.093 121.223 -0.190 0.000 2.083 227 L HA -0.198 4.142 4.340 0.000 0.000 0.209 227 L C 2.226 179.076 176.870 -0.033 0.000 1.083 227 L CA 1.010 55.767 54.840 -0.138 0.000 0.752 227 L CB -0.402 41.557 42.059 -0.168 0.000 0.899 227 L HN 0.213 nan 8.230 nan 0.000 0.433 228 L N -0.573 120.672 121.223 0.037 0.000 2.083 228 L HA -0.194 4.146 4.340 0.000 0.000 0.209 228 L C 2.356 179.278 176.870 0.088 0.000 1.083 228 L CA 0.945 55.883 54.840 0.164 0.000 0.752 228 L CB -0.703 41.487 42.059 0.218 0.000 0.899 228 L HN 0.350 nan 8.230 nan 0.000 0.433 229 N N 0.038 118.750 118.700 0.020 0.000 2.120 229 N HA -0.139 4.601 4.740 0.000 0.000 0.188 229 N C 1.910 177.399 175.510 -0.034 0.000 1.024 229 N CA 1.138 54.194 53.050 0.011 0.000 0.852 229 N CB -0.366 38.130 38.487 0.015 0.000 1.003 229 N HN 0.075 nan 8.380 nan 0.000 0.424 230 V N 0.765 120.572 119.914 -0.178 0.000 2.343 230 V HA -0.171 3.949 4.120 0.000 0.000 0.247 230 V C 2.401 178.370 176.094 -0.208 0.000 1.051 230 V CA 1.990 64.047 62.300 -0.405 0.000 1.036 230 V CB -1.223 30.241 31.823 -0.598 0.000 0.654 230 V HN 0.348 nan 8.190 nan 0.000 0.451 231 G N -0.717 108.031 108.800 -0.088 0.000 2.446 231 G HA2 -0.346 3.615 3.960 0.000 0.000 0.217 231 G HA3 -0.346 3.615 3.960 0.000 0.000 0.217 231 G C 1.560 176.385 174.900 -0.125 0.000 1.168 231 G CA 1.127 46.188 45.100 -0.065 0.000 0.771 231 G HN 0.506 nan 8.290 nan 0.000 0.551 232 F N 1.227 121.011 119.950 -0.276 0.000 2.095 232 F HA -0.120 4.407 4.527 0.000 0.000 0.298 232 F C 2.935 178.525 175.800 -0.351 0.000 1.104 232 F CA 2.197 59.862 58.000 -0.559 0.000 1.232 232 F CB -0.135 38.233 39.000 -1.053 0.000 0.987 232 F HN 0.125 nan 8.300 nan 0.000 0.475 233 Q N 0.061 119.791 119.800 -0.117 0.000 2.046 233 Q HA -0.170 4.170 4.340 0.000 0.000 0.200 233 Q C 2.139 178.073 176.000 -0.110 0.000 0.975 233 Q CA 1.591 57.344 55.803 -0.083 0.000 0.836 233 Q CB -0.362 28.464 28.738 0.147 0.000 0.896 233 Q HN 0.487 nan 8.270 nan 0.000 0.428 234 E N 0.491 120.629 120.200 -0.104 0.000 2.107 234 E HA -0.076 4.274 4.350 0.000 0.000 0.191 234 E C 1.847 178.340 176.600 -0.177 0.000 0.982 234 E CA 0.916 57.266 56.400 -0.082 0.000 0.809 234 E CB -0.162 29.502 29.700 -0.059 0.000 0.756 234 E HN 0.293 nan 8.360 nan 0.000 0.459 235 A N 1.089 123.679 122.820 -0.384 0.000 1.969 235 A HA -0.077 4.243 4.320 0.000 0.000 0.218 235 A C 2.288 179.875 177.584 0.004 0.000 1.169 235 A CA 0.741 52.455 52.037 -0.539 0.000 0.635 235 A CB -0.613 17.843 19.000 -0.907 0.000 0.810 235 A HN 0.181 nan 8.150 nan 0.000 0.445 236 L N -0.855 120.328 121.223 -0.066 0.000 2.362 236 L HA -0.123 4.217 4.340 0.000 0.000 0.219 236 L C 2.086 178.960 176.870 0.007 0.000 1.134 236 L CA 1.036 55.870 54.840 -0.010 0.000 0.807 236 L CB -0.181 41.742 42.059 -0.227 0.000 0.927 236 L HN 0.360 nan 8.230 nan 0.000 0.447 237 K N -0.790 119.617 120.400 0.011 0.000 2.418 237 K HA -0.050 4.270 4.320 0.000 0.000 0.195 237 K C 0.945 177.588 176.600 0.071 0.000 1.035 237 K CA 0.405 56.711 56.287 0.032 0.000 1.003 237 K CB 0.195 32.716 32.500 0.034 0.000 0.793 237 K HN 0.200 nan 8.250 nan 0.000 0.494 238 D N -0.825 119.655 120.400 0.134 0.000 2.259 238 D HA 0.011 4.651 4.640 0.000 0.000 0.216 238 D C -0.329 176.077 176.300 0.176 0.000 0.961 238 D CA 0.926 55.039 54.000 0.188 0.000 0.878 238 D CB 0.392 41.403 40.800 0.353 0.000 1.009 238 D HN -0.014 nan 8.370 nan 0.000 0.490 239 Y N -0.062 120.172 120.300 -0.110 0.000 2.656 239 Y HA 0.203 4.753 4.550 0.000 0.000 0.334 239 Y C -1.362 174.314 175.900 -0.373 0.000 1.179 239 Y CA -1.143 56.747 58.100 -0.351 0.000 1.050 239 Y CB 1.312 39.350 38.460 -0.704 0.000 1.308 239 Y HN -0.364 nan 8.280 nan 0.000 0.456 240 D N 2.946 122.834 120.400 -0.854 0.000 2.848 240 D HA 0.096 4.736 4.640 0.000 0.000 0.232 240 D C -0.870 175.115 176.300 -0.524 0.000 1.107 240 D CA 0.691 54.337 54.000 -0.592 0.000 1.020 240 D CB -1.147 39.340 40.800 -0.523 0.000 1.148 240 D HN 0.295 nan 8.370 nan 0.000 0.453 241 Y N -0.092 120.082 120.300 -0.211 0.000 2.597 241 Y HA 0.030 4.580 4.550 0.000 0.000 0.336 241 Y C 2.140 177.913 175.900 -0.212 0.000 1.216 241 Y CA 0.068 58.041 58.100 -0.212 0.000 1.463 241 Y CB 0.658 38.905 38.460 -0.355 0.000 1.303 241 Y HN 0.032 nan 8.280 nan 0.000 0.576 242 T N -2.164 112.373 114.554 -0.029 0.000 3.091 242 T HA 0.251 4.601 4.350 0.000 0.000 0.277 242 T C -0.290 174.439 174.700 0.049 0.000 0.996 242 T CA -0.336 61.798 62.100 0.057 0.000 0.897 242 T CB -0.336 68.564 68.868 0.053 0.000 1.109 242 T HN 0.585 nan 8.240 nan 0.000 0.534 243 c N 1.118 119.564 118.600 -0.256 0.000 2.782 243 c HA 0.810 5.380 4.570 0.000 0.000 0.328 243 c C -2.178 171.520 174.090 -0.653 0.000 1.145 243 c CA -1.213 55.016 56.329 -0.167 0.000 1.358 243 c CB 0.218 42.731 42.510 0.005 0.000 1.841 243 c HN 0.472 nan 8.230 nan 0.000 0.477 244 F N 4.482 124.402 119.950 -0.050 0.000 2.518 244 F HA 0.597 5.124 4.527 0.000 0.000 0.323 244 F C 0.019 175.534 175.800 -0.476 0.000 1.129 244 F CA -0.782 57.010 58.000 -0.347 0.000 0.920 244 F CB 1.958 40.654 39.000 -0.507 0.000 1.160 244 F HN 0.329 nan 8.300 nan 0.000 0.440 245 V N 4.155 123.868 119.914 -0.334 0.000 2.370 245 V HA 0.356 4.476 4.120 0.000 0.000 0.283 245 V C -0.637 175.258 176.094 -0.331 0.000 1.023 245 V CA -0.788 61.379 62.300 -0.222 0.000 0.857 245 V CB 1.105 32.903 31.823 -0.041 0.000 0.985 245 V HN 0.488 nan 8.190 nan 0.000 0.443 246 F N 3.350 123.388 119.950 0.146 0.000 2.385 246 F HA 0.578 5.105 4.527 0.000 0.000 0.360 246 F C 0.576 176.423 175.800 0.079 0.000 1.122 246 F CA -0.103 57.984 58.000 0.145 0.000 1.090 246 F CB 1.732 40.868 39.000 0.227 0.000 1.150 246 F HN 0.433 nan 8.300 nan 0.000 0.472 247 S N 2.723 118.556 115.700 0.221 0.000 2.532 247 S HA 0.386 4.856 4.470 0.000 0.000 0.299 247 S C -0.848 173.835 174.600 0.137 0.000 1.105 247 S CA -0.984 57.335 58.200 0.198 0.000 1.018 247 S CB 0.758 64.167 63.200 0.349 0.000 1.021 247 S HN 0.474 nan 8.310 nan 0.000 0.483 248 D N 2.553 123.045 120.400 0.152 0.000 2.368 248 D HA 0.039 4.679 4.640 0.000 0.000 0.240 248 D C 1.263 177.613 176.300 0.084 0.000 1.169 248 D CA -0.124 53.951 54.000 0.125 0.000 0.906 248 D CB 1.339 42.227 40.800 0.146 0.000 1.187 248 D HN 0.323 nan 8.370 nan 0.000 0.435 249 V N 1.183 121.120 119.914 0.038 0.000 3.217 249 V HA -0.152 3.968 4.120 0.000 0.000 0.264 249 V C 0.540 176.715 176.094 0.135 0.000 1.135 249 V CA 1.344 63.639 62.300 -0.009 0.000 1.142 249 V CB -0.331 31.548 31.823 0.094 0.000 0.754 249 V HN 0.492 nan 8.190 nan 0.000 0.484 250 D N -0.661 119.756 120.400 0.029 0.000 2.559 250 D HA 0.179 4.819 4.640 0.000 0.000 0.234 250 D C -0.020 176.171 176.300 -0.181 0.000 1.226 250 D CA -0.076 53.796 54.000 -0.212 0.000 0.830 250 D CB -0.279 40.196 40.800 -0.542 0.000 1.028 250 D HN 0.390 nan 8.370 nan 0.000 0.492 251 L N 0.945 122.236 121.223 0.113 0.000 2.319 251 L HA 0.443 4.784 4.340 0.000 0.000 0.281 251 L C -0.747 176.239 176.870 0.193 0.000 1.005 251 L CA -0.898 54.023 54.840 0.135 0.000 0.828 251 L CB 1.852 44.015 42.059 0.173 0.000 1.227 251 L HN -0.059 nan 8.230 nan 0.000 0.415 252 I N 5.243 125.889 120.570 0.128 0.000 2.389 252 I HA 0.402 4.572 4.170 0.000 0.000 0.288 252 I C -2.185 173.928 176.117 -0.006 0.000 0.999 252 I CA -2.404 58.921 61.300 0.041 0.000 1.129 252 I CB 1.682 39.733 38.000 0.085 0.000 1.288 252 I HN 0.286 nan 8.210 nan 0.000 0.444 253 P HA 0.312 nan 4.420 nan 0.000 0.278 253 P C 0.026 177.266 177.300 -0.101 0.000 1.238 253 P CA -0.416 62.679 63.100 -0.008 0.000 0.794 253 P CB 1.498 33.236 31.700 0.063 0.000 0.955 254 M N 0.259 119.815 119.600 -0.072 0.000 2.382 254 M HA 0.114 4.594 4.480 0.000 0.000 0.247 254 M C 0.574 176.812 176.300 -0.102 0.000 1.104 254 M CA 0.476 55.706 55.300 -0.116 0.000 1.030 254 M CB 0.017 32.565 32.600 -0.087 0.000 1.424 254 M HN 0.334 nan 8.290 nan 0.000 0.486 255 N N 1.408 120.067 118.700 -0.068 0.000 2.504 255 N HA 0.067 4.807 4.740 0.000 0.000 0.280 255 N C -0.664 174.839 175.510 -0.011 0.000 1.052 255 N CA -0.076 52.934 53.050 -0.067 0.000 0.887 255 N CB 1.232 39.677 38.487 -0.070 0.000 1.323 255 N HN 0.069 nan 8.380 nan 0.000 0.509 256 D N 1.621 122.018 120.400 -0.004 0.000 2.390 256 D HA -0.096 4.545 4.640 0.000 0.000 0.235 256 D C 0.459 176.863 176.300 0.173 0.000 1.040 256 D CA 0.833 54.855 54.000 0.036 0.000 0.923 256 D CB -0.061 40.736 40.800 -0.005 0.000 0.886 256 D HN 0.450 nan 8.370 nan 0.000 0.532 257 H N -0.572 118.498 119.070 0.000 0.000 2.553 257 H HA 0.183 4.739 4.556 0.000 0.000 0.265 257 H C 0.166 175.529 175.328 0.059 0.000 0.964 257 H CA -0.166 55.899 56.048 0.027 0.000 1.156 257 H CB -0.188 29.587 29.762 0.022 0.000 1.411 257 H HN 0.056 nan 8.280 nan 0.000 0.558 258 N N 1.735 120.546 118.700 0.185 0.000 2.415 258 N HA 0.145 4.886 4.740 0.000 0.000 0.250 258 N C -0.685 174.967 175.510 0.238 0.000 1.127 258 N CA -0.070 53.082 53.050 0.170 0.000 0.945 258 N CB 0.120 38.701 38.487 0.156 0.000 1.196 258 N HN 0.189 nan 8.380 nan 0.000 0.499 259 A N 4.008 126.969 122.820 0.235 0.000 2.451 259 A HA 0.099 4.419 4.320 0.000 0.000 0.266 259 A C -0.476 177.291 177.584 0.304 0.000 1.119 259 A CA -0.032 52.157 52.037 0.254 0.000 0.786 259 A CB -0.247 18.917 19.000 0.274 0.000 1.061 259 A HN 0.661 nan 8.150 nan 0.000 0.503 260 Y N 2.936 123.234 120.300 -0.003 0.000 2.826 260 Y HA 0.346 4.896 4.550 0.000 0.000 0.371 260 Y C 0.820 176.703 175.900 -0.029 0.000 1.252 260 Y CA -0.196 57.899 58.100 -0.007 0.000 1.813 260 Y CB -0.386 38.035 38.460 -0.065 0.000 1.913 260 Y HN 0.870 nan 8.280 nan 0.000 0.447 261 R N -2.048 118.501 120.500 0.082 0.000 2.844 261 R HA 0.722 5.062 4.340 0.000 0.000 0.264 261 R C -1.396 174.946 176.300 0.070 0.000 1.077 261 R CA -0.787 55.292 56.100 -0.035 0.000 0.953 261 R CB -0.038 30.028 30.300 -0.390 0.000 1.272 261 R HN 0.045 nan 8.270 nan 0.000 0.447 262 c N 0.078 118.700 118.600 0.037 0.000 2.362 262 c HA 0.761 5.332 4.570 0.000 0.000 0.363 262 c C -0.405 173.659 174.090 -0.042 0.000 1.220 262 c CA -0.168 56.264 56.329 0.172 0.000 2.379 262 c CB -0.210 42.417 42.510 0.195 0.000 2.351 262 c HN 0.538 nan 8.230 nan 0.000 0.582 263 F N -0.229 119.795 119.950 0.124 0.000 2.679 263 F HA 0.373 4.900 4.527 0.000 0.000 0.341 263 F C 1.549 177.417 175.800 0.114 0.000 1.095 263 F CA -0.560 57.508 58.000 0.114 0.000 1.004 263 F CB 0.793 39.852 39.000 0.099 0.000 1.388 263 F HN 0.576 nan 8.300 nan 0.000 0.505 264 S N -0.827 115.040 115.700 0.278 0.000 2.469 264 S HA -0.005 4.465 4.470 0.000 0.000 0.238 264 S C 0.284 174.989 174.600 0.174 0.000 0.998 264 S CA 0.782 59.091 58.200 0.183 0.000 0.957 264 S CB -0.291 62.996 63.200 0.144 0.000 0.764 264 S HN 0.528 nan 8.310 nan 0.000 0.514 265 Q N 0.718 120.645 119.800 0.213 0.000 2.451 265 Q HA 0.548 4.888 4.340 0.000 0.000 0.281 265 Q C -3.121 173.001 176.000 0.202 0.000 1.099 265 Q CA -2.473 53.423 55.803 0.156 0.000 0.806 265 Q CB 1.474 30.276 28.738 0.106 0.000 1.419 265 Q HN 0.052 nan 8.270 nan 0.000 0.427 266 P HA 0.040 nan 4.420 nan 0.000 0.265 266 P C -0.591 176.888 177.300 0.298 0.000 1.187 266 P CA 0.158 63.410 63.100 0.253 0.000 0.766 266 P CB 0.487 32.258 31.700 0.119 0.000 0.820 267 R N 2.095 122.819 120.500 0.372 0.000 2.393 267 R HA 0.280 4.621 4.340 0.000 0.000 0.315 267 R C -0.753 175.697 176.300 0.250 0.000 0.952 267 R CA -0.433 55.805 56.100 0.229 0.000 0.842 267 R CB 0.211 30.585 30.300 0.124 0.000 1.163 267 R HN 0.543 nan 8.270 nan 0.000 0.450 268 H N 5.626 124.760 119.070 0.106 0.000 2.604 268 H HA 0.241 4.797 4.556 0.000 0.000 0.306 268 H C 0.337 175.588 175.328 -0.129 0.000 1.075 268 H CA -0.207 55.785 56.048 -0.095 0.000 1.357 268 H CB 0.996 30.779 29.762 0.035 0.000 1.426 268 H HN 0.666 nan 8.280 nan 0.000 0.470 269 I N 2.762 123.067 120.570 -0.442 0.000 2.947 269 I HA -0.106 4.064 4.170 0.000 0.000 0.263 269 I C 1.186 177.079 176.117 -0.373 0.000 1.130 269 I CA 0.275 61.351 61.300 -0.374 0.000 1.448 269 I CB 0.155 37.910 38.000 -0.410 0.000 1.222 269 I HN 0.470 nan 8.210 nan 0.000 0.453 270 S N 2.137 117.569 115.700 -0.446 0.000 4.183 270 S HA 0.134 4.604 4.470 0.000 0.000 0.195 270 S C 1.117 175.570 174.600 -0.247 0.000 1.421 270 S CA -0.399 57.671 58.200 -0.216 0.000 0.920 270 S CB -0.354 62.817 63.200 -0.049 0.000 1.525 270 S HN 0.296 nan 8.310 nan 0.000 0.447 271 V N -1.467 118.311 119.914 -0.227 0.000 2.951 271 V HA 0.484 4.604 4.120 0.000 0.000 0.255 271 V C 0.961 177.105 176.094 0.083 0.000 1.088 271 V CA 0.714 62.980 62.300 -0.055 0.000 1.109 271 V CB -0.771 31.034 31.823 -0.029 0.000 0.724 271 V HN 0.843 nan 8.190 nan 0.000 0.471 272 A N 0.870 123.735 122.820 0.074 0.000 3.030 272 A HA 0.757 5.077 4.320 0.000 0.000 0.335 272 A C -0.233 177.393 177.584 0.070 0.000 1.089 272 A CA -0.476 51.630 52.037 0.116 0.000 0.807 272 A CB 0.057 19.150 19.000 0.156 0.000 1.099 272 A HN 0.422 nan 8.150 nan 0.000 0.474 273 M N 1.572 121.179 119.600 0.013 0.000 2.211 273 M HA 0.166 4.646 4.480 0.000 0.000 0.356 273 M C 1.067 177.084 176.300 -0.472 0.000 1.216 273 M CA -0.507 54.702 55.300 -0.151 0.000 1.134 273 M CB 0.990 33.489 32.600 -0.168 0.000 1.564 273 M HN 0.738 nan 8.290 nan 0.000 0.463 274 D N 2.884 122.878 120.400 -0.677 0.000 2.106 274 D HA -0.281 4.359 4.640 0.000 0.000 0.191 274 D C 1.465 177.331 176.300 -0.723 0.000 0.997 274 D CA 1.884 55.140 54.000 -1.239 0.000 0.834 274 D CB -0.552 39.856 40.800 -0.652 0.000 0.956 274 D HN 0.722 nan 8.370 nan 0.000 0.448 275 K N 0.202 120.277 120.400 -0.542 0.000 2.362 275 K HA -0.158 4.163 4.320 0.000 0.000 0.202 275 K C 1.003 177.330 176.600 -0.455 0.000 1.045 275 K CA 0.973 56.929 56.287 -0.551 0.000 0.936 275 K CB -0.549 31.474 32.500 -0.795 0.000 0.747 275 K HN 0.329 nan 8.250 nan 0.000 0.467 276 F N 0.381 120.156 119.950 -0.292 0.000 2.668 276 F HA 0.276 4.803 4.527 0.000 0.000 0.301 276 F C 0.898 176.587 175.800 -0.185 0.000 1.106 276 F CA -0.281 57.586 58.000 -0.222 0.000 1.289 276 F CB 1.260 40.125 39.000 -0.224 0.000 1.006 276 F HN 0.280 nan 8.300 nan 0.000 0.535 277 G N 0.192 108.939 108.800 -0.089 0.000 2.182 277 G HA2 -0.354 3.606 3.960 0.000 0.000 0.248 277 G HA3 -0.354 3.606 3.960 0.000 0.000 0.248 277 G C 0.278 175.247 174.900 0.116 0.000 1.042 277 G CA -0.109 44.995 45.100 0.006 0.000 0.775 277 G HN 0.461 nan 8.290 nan 0.000 0.501 278 F N -1.387 118.593 119.950 0.050 0.000 3.093 278 F HA -0.232 4.296 4.527 0.000 0.000 0.287 278 F C 1.199 177.025 175.800 0.044 0.000 0.882 278 F CA 1.730 59.752 58.000 0.037 0.000 1.063 278 F CB -1.946 37.061 39.000 0.011 0.000 1.097 278 F HN 1.279 nan 8.300 nan 0.000 0.604 279 S N -2.045 113.740 115.700 0.141 0.000 2.688 279 S HA 0.797 5.267 4.470 0.000 0.000 0.275 279 S C -0.563 174.075 174.600 0.063 0.000 1.175 279 S CA -1.506 56.755 58.200 0.103 0.000 0.818 279 S CB 1.670 64.918 63.200 0.081 0.000 1.157 279 S HN 0.187 nan 8.310 nan 0.000 0.482 280 L N 2.189 123.424 121.223 0.021 0.000 2.416 280 L HA 0.318 4.658 4.340 0.000 0.000 0.272 280 L C -1.104 175.612 176.870 -0.258 0.000 1.161 280 L CA -1.676 53.122 54.840 -0.070 0.000 0.845 280 L CB 0.509 42.554 42.059 -0.024 0.000 1.119 280 L HN 0.629 nan 8.230 nan 0.000 0.464 281 P HA -0.096 nan 4.420 nan 0.000 0.226 281 P C -0.888 176.294 177.300 -0.197 0.000 1.153 281 P CA 1.095 63.808 63.100 -0.646 0.000 0.777 281 P CB 0.069 30.916 31.700 -1.422 0.000 0.794 282 Y N -7.180 112.961 120.300 -0.264 0.000 2.583 282 Y HA 0.281 4.831 4.550 0.000 0.000 0.330 282 Y C 0.550 176.389 175.900 -0.101 0.000 1.185 282 Y CA -1.114 56.893 58.100 -0.155 0.000 1.107 282 Y CB -0.030 38.338 38.460 -0.154 0.000 1.344 282 Y HN -0.368 nan 8.280 nan 0.000 0.463 283 V N 1.627 121.548 119.914 0.011 0.000 2.720 283 V HA -0.188 3.932 4.120 0.000 0.000 0.256 283 V C 1.139 177.131 176.094 -0.171 0.000 1.082 283 V CA 2.509 64.773 62.300 -0.059 0.000 1.101 283 V CB -0.278 31.539 31.823 -0.011 0.000 0.693 283 V HN 0.924 nan 8.190 nan 0.000 0.479 284 Q N -1.345 118.323 119.800 -0.221 0.000 2.280 284 Q HA 0.096 4.436 4.340 0.000 0.000 0.201 284 Q C -0.072 175.484 176.000 -0.740 0.000 0.890 284 Q CA -0.404 54.987 55.803 -0.685 0.000 0.947 284 Q CB 0.366 28.619 28.738 -0.808 0.000 1.081 284 Q HN 0.733 nan 8.270 nan 0.000 0.502 285 Y N 0.064 119.808 120.300 -0.926 0.000 2.620 285 Y HA -0.065 4.485 4.550 0.000 0.000 0.330 285 Y C -0.084 175.399 175.900 -0.694 0.000 1.186 285 Y CA 0.145 57.628 58.100 -1.027 0.000 1.467 285 Y CB 0.243 37.930 38.460 -1.287 0.000 1.262 285 Y HN 0.073 nan 8.280 nan 0.000 0.550 286 F N 5.048 124.228 119.950 -1.283 0.000 2.817 286 F HA 0.482 5.009 4.527 0.000 0.000 0.319 286 F C 0.609 175.861 175.800 -0.912 0.000 1.136 286 F CA -0.300 57.004 58.000 -1.159 0.000 1.177 286 F CB -0.064 38.639 39.000 -0.495 0.000 1.088 286 F HN 0.613 nan 8.300 nan 0.000 0.520 287 G N -0.325 107.631 108.800 -1.407 0.000 2.532 287 G HA2 0.462 4.423 3.960 0.000 0.000 0.291 287 G HA3 0.462 4.423 3.960 0.000 0.000 0.291 287 G C 0.801 175.555 174.900 -0.244 0.000 1.349 287 G CA 0.094 44.792 45.100 -0.670 0.000 1.038 287 G HN 0.845 nan 8.290 nan 0.000 0.518 288 G N -1.993 106.824 108.800 0.028 0.000 4.951 288 G HA2 -0.154 3.806 3.960 0.000 0.000 0.295 288 G HA3 -0.154 3.806 3.960 0.000 0.000 0.295 288 G C -0.021 174.907 174.900 0.047 0.000 1.540 288 G CA 0.682 45.863 45.100 0.135 0.000 1.044 288 G HN 1.727 nan 8.290 nan 0.000 0.731 289 V N 1.454 121.339 119.914 -0.049 0.000 2.686 289 V HA 0.770 4.890 4.120 0.000 0.000 0.306 289 V C 0.085 176.047 176.094 -0.220 0.000 1.065 289 V CA 0.280 62.523 62.300 -0.095 0.000 0.894 289 V CB 1.639 33.384 31.823 -0.130 0.000 1.004 289 V HN 1.800 nan 8.190 nan 0.000 0.424 290 S N 2.700 118.307 115.700 -0.155 0.000 2.638 290 S HA 0.989 5.459 4.470 0.000 0.000 0.274 290 S C -0.844 173.797 174.600 0.069 0.000 1.157 290 S CA -0.313 57.776 58.200 -0.184 0.000 0.826 290 S CB 2.345 65.183 63.200 -0.604 0.000 1.139 290 S HN 1.785 nan 8.310 nan 0.000 0.474 291 A N 0.619 123.549 122.820 0.185 0.000 2.422 291 A HA 0.825 5.145 4.320 0.000 0.000 0.302 291 A C -1.789 176.048 177.584 0.422 0.000 1.041 291 A CA -0.566 51.624 52.037 0.254 0.000 0.708 291 A CB 1.160 20.259 19.000 0.164 0.000 1.257 291 A HN 0.741 nan 8.150 nan 0.000 0.414 292 L N 1.496 123.012 121.223 0.490 0.000 2.408 292 L HA 0.587 4.927 4.340 0.000 0.000 0.268 292 L C 0.869 178.025 176.870 0.477 0.000 0.986 292 L CA -0.022 55.133 54.840 0.525 0.000 0.820 292 L CB 2.111 44.585 42.059 0.692 0.000 1.303 292 L HN 0.903 nan 8.230 nan 0.000 0.411 293 S N 1.569 117.502 115.700 0.389 0.000 2.596 293 S HA 0.173 4.643 4.470 0.000 0.000 0.260 293 S C 1.116 176.003 174.600 0.479 0.000 1.336 293 S CA -0.168 58.249 58.200 0.361 0.000 0.993 293 S CB 0.641 63.997 63.200 0.260 0.000 0.923 293 S HN 0.694 nan 8.310 nan 0.000 0.567 294 K N -0.128 120.577 120.400 0.508 0.000 2.057 294 K HA -0.177 4.143 4.320 0.000 0.000 0.207 294 K C 2.234 179.072 176.600 0.396 0.000 1.049 294 K CA 1.470 58.117 56.287 0.601 0.000 0.931 294 K CB -0.308 32.521 32.500 0.548 0.000 0.714 294 K HN 0.633 nan 8.250 nan 0.000 0.440 295 Q N 1.058 121.028 119.800 0.282 0.000 2.119 295 Q HA -0.138 4.202 4.340 0.000 0.000 0.201 295 Q C 1.800 177.899 176.000 0.165 0.000 0.972 295 Q CA 1.648 57.568 55.803 0.195 0.000 0.847 295 Q CB 0.044 28.870 28.738 0.146 0.000 0.903 295 Q HN 0.389 nan 8.270 nan 0.000 0.433 296 Q N -1.348 118.573 119.800 0.201 0.000 2.119 296 Q HA -0.121 4.219 4.340 0.000 0.000 0.201 296 Q C 1.713 177.788 176.000 0.125 0.000 0.972 296 Q CA 1.396 57.295 55.803 0.159 0.000 0.847 296 Q CB -0.214 28.650 28.738 0.210 0.000 0.903 296 Q HN 0.392 nan 8.270 nan 0.000 0.433 297 F N 0.856 120.813 119.950 0.012 0.000 2.102 297 F HA -0.181 4.346 4.527 0.000 0.000 0.298 297 F C 1.728 177.360 175.800 -0.281 0.000 1.105 297 F CA 1.247 59.123 58.000 -0.206 0.000 1.239 297 F CB -0.025 38.711 39.000 -0.439 0.000 0.991 297 F HN -0.028 nan 8.300 nan 0.000 0.474 298 L N -0.784 120.439 121.223 -0.001 0.000 2.046 298 L HA -0.236 4.104 4.340 0.000 0.000 0.208 298 L C 2.328 179.148 176.870 -0.083 0.000 1.077 298 L CA 1.752 56.570 54.840 -0.037 0.000 0.747 298 L CB -1.235 40.887 42.059 0.105 0.000 0.896 298 L HN 0.103 nan 8.230 nan 0.000 0.432 299 T N 0.748 115.277 114.554 -0.041 0.000 2.778 299 T HA -0.155 4.195 4.350 0.000 0.000 0.269 299 T C 1.479 176.124 174.700 -0.090 0.000 1.050 299 T CA 1.529 63.603 62.100 -0.043 0.000 1.137 299 T CB -0.280 68.581 68.868 -0.012 0.000 0.860 299 T HN 0.479 nan 8.240 nan 0.000 0.468 300 I N -0.947 119.526 120.570 -0.161 0.000 3.884 300 I HA 0.422 4.592 4.170 0.000 0.000 0.330 300 I C 0.429 176.404 176.117 -0.237 0.000 1.451 300 I CA -0.381 60.813 61.300 -0.176 0.000 1.165 300 I CB -0.521 37.370 38.000 -0.181 0.000 1.097 300 I HN -0.021 nan 8.210 nan 0.000 0.404 301 N N 2.447 120.996 118.700 -0.251 0.000 2.721 301 N HA -0.171 4.569 4.740 0.000 0.000 0.249 301 N C 0.637 175.896 175.510 -0.417 0.000 1.072 301 N CA 1.061 53.961 53.050 -0.251 0.000 0.710 301 N CB -1.193 37.212 38.487 -0.136 0.000 0.993 301 N HN 1.043 nan 8.380 nan 0.000 0.547 302 G N -1.549 106.736 108.800 -0.857 0.000 2.575 302 G HA2 -0.280 3.681 3.960 0.000 0.000 0.267 302 G HA3 -0.280 3.681 3.960 0.000 0.000 0.267 302 G C -0.153 174.365 174.900 -0.637 0.000 1.264 302 G CA 0.195 44.407 45.100 -1.481 0.000 0.935 302 G HN 0.391 nan 8.290 nan 0.000 0.568 303 F N 2.355 121.965 119.950 -0.567 0.000 2.450 303 F HA 0.628 5.155 4.527 0.000 0.000 0.328 303 F C -1.296 174.369 175.800 -0.225 0.000 1.068 303 F CA -2.422 55.362 58.000 -0.358 0.000 1.007 303 F CB 0.907 39.718 39.000 -0.316 0.000 1.251 303 F HN 0.340 nan 8.300 nan 0.000 0.492 304 P HA 0.164 nan 4.420 nan 0.000 0.278 304 P C -0.393 176.924 177.300 0.030 0.000 1.238 304 P CA -0.175 62.957 63.100 0.053 0.000 0.794 304 P CB 1.254 33.053 31.700 0.165 0.000 0.955 305 N N 1.741 120.449 118.700 0.014 0.000 2.325 305 N HA -0.033 4.707 4.740 0.000 0.000 0.182 305 N C 0.539 175.936 175.510 -0.188 0.000 1.088 305 N CA 0.452 53.452 53.050 -0.084 0.000 0.879 305 N CB -0.128 38.347 38.487 -0.020 0.000 0.983 305 N HN 0.524 nan 8.380 nan 0.000 0.471 306 N N -0.154 118.519 118.700 -0.046 0.000 2.322 306 N HA -0.033 4.707 4.740 0.000 0.000 0.216 306 N C -0.888 174.507 175.510 -0.192 0.000 1.144 306 N CA -0.112 52.903 53.050 -0.058 0.000 0.830 306 N CB -0.653 37.856 38.487 0.037 0.000 1.034 306 N HN 0.084 nan 8.380 nan 0.000 0.484 307 Y N 0.496 120.592 120.300 -0.340 0.000 2.595 307 Y HA 0.348 4.898 4.550 0.000 0.000 0.336 307 Y C -0.618 175.101 175.900 -0.301 0.000 0.996 307 Y CA -1.119 56.855 58.100 -0.210 0.000 1.260 307 Y CB 0.102 38.448 38.460 -0.190 0.000 1.108 307 Y HN 0.045 nan 8.280 nan 0.000 0.509 308 W N 2.545 123.893 121.300 0.081 0.000 2.391 308 W HA 0.602 5.262 4.660 0.000 0.000 0.311 308 W C 0.484 177.079 176.519 0.128 0.000 1.087 308 W CA -0.372 57.027 57.345 0.089 0.000 1.209 308 W CB 1.441 30.934 29.460 0.054 0.000 1.273 308 W HN 0.837 nan 8.180 nan 0.000 0.482 309 G N 2.120 111.151 108.800 0.385 0.000 2.730 309 G HA2 -0.270 3.690 3.960 0.000 0.000 0.686 309 G HA3 -0.270 3.690 3.960 0.000 0.000 0.686 309 G C -0.955 174.150 174.900 0.343 0.000 1.343 309 G CA -1.176 44.139 45.100 0.357 0.000 0.826 309 G HN 0.758 nan 8.290 nan 0.000 0.582 310 W N 1.167 122.570 121.300 0.172 0.000 2.293 310 W HA 0.454 5.114 4.660 0.000 0.000 0.342 310 W C 0.939 177.523 176.519 0.108 0.000 1.274 310 W CA 2.385 59.815 57.345 0.142 0.000 1.290 310 W CB 0.370 29.902 29.460 0.121 0.000 1.176 310 W HN 2.379 nan 8.180 nan 0.000 0.570 311 G N 3.100 111.412 108.800 -0.814 0.000 2.712 311 G HA2 0.382 4.342 3.960 0.000 0.000 0.686 311 G HA3 0.382 4.342 3.960 0.000 0.000 0.686 311 G C 0.522 175.185 174.900 -0.395 0.000 1.181 311 G CA -0.006 44.572 45.100 -0.870 0.000 0.762 311 G HN 2.046 nan 8.290 nan 0.000 0.641 312 G N 0.623 109.178 108.800 -0.409 0.000 2.284 312 G HA2 -0.258 3.702 3.960 0.000 0.000 0.268 312 G HA3 -0.258 3.702 3.960 0.000 0.000 0.268 312 G C 1.425 176.048 174.900 -0.461 0.000 0.980 312 G CA 1.752 46.697 45.100 -0.258 0.000 0.631 312 G HN 2.221 nan 8.290 nan 0.000 0.548 313 E N 1.883 121.690 120.200 -0.654 0.000 2.150 313 E HA -0.142 4.208 4.350 0.000 0.000 0.193 313 E C 1.824 178.021 176.600 -0.672 0.000 0.985 313 E CA 1.925 57.697 56.400 -1.046 0.000 0.814 313 E CB -0.651 28.600 29.700 -0.749 0.000 0.752 313 E HN 0.564 nan 8.360 nan 0.000 0.466 314 D N 1.355 121.479 120.400 -0.459 0.000 2.178 314 D HA -0.185 4.455 4.640 0.000 0.000 0.202 314 D C 1.316 177.491 176.300 -0.208 0.000 0.974 314 D CA 1.025 54.825 54.000 -0.333 0.000 0.841 314 D CB -0.519 40.111 40.800 -0.284 0.000 0.953 314 D HN 0.145 nan 8.370 nan 0.000 0.478 315 D N 0.804 121.092 120.400 -0.186 0.000 2.144 315 D HA -0.151 4.489 4.640 0.000 0.000 0.200 315 D C 1.697 177.954 176.300 -0.072 0.000 0.978 315 D CA 0.864 54.828 54.000 -0.060 0.000 0.833 315 D CB -0.244 40.539 40.800 -0.027 0.000 0.961 315 D HN 0.346 nan 8.370 nan 0.000 0.470 316 D N 0.941 121.206 120.400 -0.226 0.000 2.097 316 D HA -0.125 4.515 4.640 0.000 0.000 0.195 316 D C 2.328 178.499 176.300 -0.215 0.000 0.989 316 D CA 0.571 54.451 54.000 -0.199 0.000 0.827 316 D CB 0.047 40.611 40.800 -0.395 0.000 0.966 316 D HN 0.176 nan 8.370 nan 0.000 0.456 317 I N 0.320 120.700 120.570 -0.316 0.000 2.208 317 I HA -0.256 3.914 4.170 0.000 0.000 0.245 317 I C 2.444 178.372 176.117 -0.315 0.000 1.097 317 I CA 0.785 61.883 61.300 -0.335 0.000 1.363 317 I CB -0.431 37.258 38.000 -0.518 0.000 1.051 317 I HN 0.033 nan 8.210 nan 0.000 0.413 318 F N 2.456 122.163 119.950 -0.404 0.000 2.095 318 F HA -0.261 4.266 4.527 0.000 0.000 0.298 318 F C 2.356 177.890 175.800 -0.443 0.000 1.104 318 F CA 1.781 59.477 58.000 -0.505 0.000 1.232 318 F CB -0.484 38.294 39.000 -0.370 0.000 0.987 318 F HN 0.082 nan 8.300 nan 0.000 0.475 319 N N 0.916 119.362 118.700 -0.423 0.000 2.104 319 N HA -0.185 4.555 4.740 0.000 0.000 0.190 319 N C 1.930 177.038 175.510 -0.670 0.000 1.024 319 N CA 1.672 54.300 53.050 -0.705 0.000 0.853 319 N CB -0.549 37.711 38.487 -0.378 0.000 1.008 319 N HN 0.424 nan 8.380 nan 0.000 0.424 320 R N 0.691 121.003 120.500 -0.314 0.000 2.083 320 R HA -0.036 4.304 4.340 0.000 0.000 0.237 320 R C 2.391 178.548 176.300 -0.238 0.000 1.137 320 R CA 0.892 56.903 56.100 -0.148 0.000 0.951 320 R CB -0.554 29.669 30.300 -0.128 0.000 0.851 320 R HN 0.225 nan 8.270 nan 0.000 0.434 321 L N 0.151 121.135 121.223 -0.399 0.000 2.017 321 L HA -0.185 4.155 4.340 0.000 0.000 0.208 321 L C 2.498 179.114 176.870 -0.423 0.000 1.073 321 L CA 1.104 55.706 54.840 -0.397 0.000 0.745 321 L CB -0.530 41.212 42.059 -0.529 0.000 0.894 321 L HN 0.026 nan 8.230 nan 0.000 0.432 322 V N -0.499 119.004 119.914 -0.685 0.000 2.295 322 V HA -0.302 3.818 4.120 0.000 0.000 0.246 322 V C 2.204 178.127 176.094 -0.286 0.000 1.049 322 V CA 1.911 63.859 62.300 -0.587 0.000 1.024 322 V CB -0.583 30.717 31.823 -0.873 0.000 0.648 322 V HN 0.304 nan 8.190 nan 0.000 0.447 323 F N -0.677 119.130 119.950 -0.238 0.000 2.373 323 F HA -0.112 4.415 4.527 0.000 0.000 0.300 323 F C 2.193 177.918 175.800 -0.125 0.000 1.080 323 F CA 0.502 58.412 58.000 -0.151 0.000 1.417 323 F CB 0.031 38.953 39.000 -0.130 0.000 1.070 323 F HN 0.035 nan 8.300 nan 0.000 0.546 324 R N 0.258 120.769 120.500 0.018 0.000 2.466 324 R HA 0.191 4.531 4.340 0.000 0.000 0.279 324 R C 1.240 177.522 176.300 -0.029 0.000 0.976 324 R CA 0.591 56.684 56.100 -0.011 0.000 1.081 324 R CB -0.038 30.239 30.300 -0.038 0.000 1.215 324 R HN 0.324 nan 8.270 nan 0.000 0.546 325 G N 0.878 109.656 108.800 -0.037 0.000 2.176 325 G HA2 -0.290 3.670 3.960 0.000 0.000 0.253 325 G HA3 -0.290 3.670 3.960 0.000 0.000 0.253 325 G C 0.250 175.117 174.900 -0.054 0.000 0.979 325 G CA 0.280 45.359 45.100 -0.036 0.000 0.641 325 G HN 0.241 nan 8.290 nan 0.000 0.530 326 M N 0.646 120.188 119.600 -0.096 0.000 2.494 326 M HA 0.638 5.118 4.480 0.000 0.000 0.300 326 M C 0.696 176.914 176.300 -0.137 0.000 1.189 326 M CA -0.080 55.164 55.300 -0.094 0.000 0.982 326 M CB 1.919 34.463 32.600 -0.094 0.000 1.534 326 M HN 0.565 nan 8.290 nan 0.000 0.488 327 S N 0.286 115.933 115.700 -0.089 0.000 2.595 327 S HA 0.660 5.130 4.470 0.000 0.000 0.281 327 S C -0.841 173.738 174.600 -0.035 0.000 1.117 327 S CA -1.083 57.072 58.200 -0.075 0.000 0.873 327 S CB 1.212 64.400 63.200 -0.021 0.000 1.108 327 S HN 0.485 nan 8.310 nan 0.000 0.477 328 I N 2.562 123.137 120.570 0.008 0.000 2.396 328 I HA 0.345 4.515 4.170 0.000 0.000 0.289 328 I C 0.799 176.969 176.117 0.088 0.000 1.056 328 I CA 0.010 61.355 61.300 0.075 0.000 1.365 328 I CB 0.650 38.740 38.000 0.151 0.000 1.407 328 I HN 0.812 nan 8.210 nan 0.000 0.509 329 S N 7.954 123.704 115.700 0.083 0.000 2.554 329 S HA 0.625 5.095 4.470 0.000 0.000 0.278 329 S C -0.194 174.386 174.600 -0.034 0.000 1.242 329 S CA -0.544 57.653 58.200 -0.004 0.000 1.051 329 S CB 0.916 64.074 63.200 -0.070 0.000 0.986 329 S HN 0.630 nan 8.310 nan 0.000 0.502 330 R N 2.775 123.232 120.500 -0.072 0.000 2.668 330 R HA 0.496 4.836 4.340 0.000 0.000 0.272 330 R C -2.594 173.642 176.300 -0.106 0.000 1.019 330 R CA -1.656 54.403 56.100 -0.069 0.000 0.894 330 R CB 1.850 32.172 30.300 0.037 0.000 1.228 330 R HN 0.534 nan 8.270 nan 0.000 0.460 331 P HA 0.102 nan 4.420 nan 0.000 0.293 331 P C -1.086 176.203 177.300 -0.017 0.000 1.304 331 P CA -0.547 62.514 63.100 -0.065 0.000 0.767 331 P CB 0.420 32.093 31.700 -0.046 0.000 1.247 332 N N -1.638 117.066 118.700 0.008 0.000 2.445 332 N HA 0.242 4.982 4.740 0.000 0.000 0.264 332 N C 1.155 176.678 175.510 0.022 0.000 1.227 332 N CA -0.175 52.886 53.050 0.018 0.000 0.963 332 N CB -0.269 38.232 38.487 0.023 0.000 1.188 332 N HN 0.378 nan 8.380 nan 0.000 0.491 333 A N 0.498 123.336 122.820 0.031 0.000 1.948 333 A HA -0.156 4.164 4.320 0.000 0.000 0.220 333 A C 1.951 179.560 177.584 0.041 0.000 1.177 333 A CA 1.932 53.996 52.037 0.045 0.000 0.636 333 A CB -1.132 17.901 19.000 0.053 0.000 0.815 333 A HN 0.509 nan 8.150 nan 0.000 0.449 334 V N -0.802 119.123 119.914 0.019 0.000 2.323 334 V HA -0.180 3.940 4.120 0.000 0.000 0.244 334 V C 2.506 178.599 176.094 -0.002 0.000 1.041 334 V CA 1.810 64.109 62.300 -0.001 0.000 1.025 334 V CB -0.662 31.148 31.823 -0.022 0.000 0.656 334 V HN 0.360 nan 8.190 nan 0.000 0.451 335 V N 0.925 120.844 119.914 0.009 0.000 2.515 335 V HA -0.078 4.042 4.120 0.000 0.000 0.250 335 V C 2.235 178.346 176.094 0.029 0.000 1.058 335 V CA 1.897 64.208 62.300 0.018 0.000 1.064 335 V CB -0.906 30.951 31.823 0.057 0.000 0.675 335 V HN 0.616 nan 8.190 nan 0.000 0.461 336 G N -0.442 108.373 108.800 0.026 0.000 3.327 336 G HA2 0.030 3.990 3.960 0.000 0.000 0.240 336 G HA3 0.030 3.990 3.960 0.000 0.000 0.240 336 G C 0.537 175.462 174.900 0.041 0.000 1.222 336 G CA -0.008 45.104 45.100 0.019 0.000 0.871 336 G HN 0.406 nan 8.290 nan 0.000 0.525 337 T N 1.608 116.197 114.554 0.060 0.000 2.888 337 T HA 0.397 4.747 4.350 0.000 0.000 0.301 337 T C 0.058 174.805 174.700 0.079 0.000 1.001 337 T CA 0.665 62.831 62.100 0.109 0.000 1.147 337 T CB 0.975 69.909 68.868 0.111 0.000 0.931 337 T HN 0.054 nan 8.240 nan 0.000 0.541 338 T N 4.716 119.320 114.554 0.082 0.000 2.886 338 T HA 0.429 4.779 4.350 0.000 0.000 0.292 338 T C -0.194 174.529 174.700 0.040 0.000 1.012 338 T CA -0.848 61.284 62.100 0.053 0.000 0.982 338 T CB 1.510 70.410 68.868 0.055 0.000 1.018 338 T HN 0.358 nan 8.240 nan 0.000 0.451 339 R N 2.028 122.562 120.500 0.057 0.000 2.265 339 R HA 0.294 4.634 4.340 0.000 0.000 0.319 339 R C -0.532 175.864 176.300 0.160 0.000 1.006 339 R CA -0.728 55.436 56.100 0.106 0.000 0.880 339 R CB 0.790 31.156 30.300 0.109 0.000 1.077 339 R HN 0.613 nan 8.270 nan 0.000 0.454 340 H N 5.073 124.136 119.070 -0.012 0.000 2.519 340 H HA 0.214 4.770 4.556 0.000 0.000 0.316 340 H C -0.181 175.055 175.328 -0.154 0.000 1.065 340 H CA -0.586 55.406 56.048 -0.093 0.000 1.264 340 H CB 0.659 30.312 29.762 -0.181 0.000 1.413 340 H HN 0.539 nan 8.280 nan 0.000 0.465 341 I N 5.682 125.913 120.570 -0.565 0.000 2.581 341 I HA -0.011 4.159 4.170 0.000 0.000 0.285 341 I C 1.199 177.221 176.117 -0.159 0.000 1.129 341 I CA 0.240 61.148 61.300 -0.653 0.000 1.397 341 I CB 0.107 37.423 38.000 -1.140 0.000 1.399 341 I HN 0.366 nan 8.210 nan 0.000 0.537 342 R N 5.413 125.924 120.500 0.018 0.000 2.502 342 R HA 0.080 4.420 4.340 0.000 0.000 0.292 342 R C -0.569 175.786 176.300 0.092 0.000 0.998 342 R CA 0.393 56.520 56.100 0.046 0.000 1.056 342 R CB 0.169 30.481 30.300 0.019 0.000 0.939 342 R HN 0.700 nan 8.270 nan 0.000 0.411 343 H N -1.043 118.098 119.070 0.118 0.000 3.042 343 H HA 0.365 4.921 4.556 0.000 0.000 0.346 343 H C -1.140 174.229 175.328 0.070 0.000 1.294 343 H CA -1.007 55.115 56.048 0.123 0.000 1.141 343 H CB 0.721 30.623 29.762 0.234 0.000 1.872 343 H HN 0.491 nan 8.280 nan 0.000 0.541 344 S N 0.687 116.515 115.700 0.213 0.000 2.707 344 S HA 0.479 4.950 4.470 0.000 0.000 0.276 344 S C 0.152 174.861 174.600 0.181 0.000 1.179 344 S CA -1.210 57.059 58.200 0.114 0.000 0.992 344 S CB 0.883 64.116 63.200 0.055 0.000 1.030 344 S HN 0.726 nan 8.310 nan 0.000 0.554 345 R N 0.969 121.510 120.500 0.067 0.000 2.638 345 R HA 0.124 4.465 4.340 0.000 0.000 0.268 345 R C -0.503 175.807 176.300 0.016 0.000 1.006 345 R CA 0.431 56.554 56.100 0.038 0.000 1.088 345 R CB -0.026 30.265 30.300 -0.016 0.000 0.950 345 R HN 0.603 nan 8.270 nan 0.000 0.419 346 D N 2.108 122.499 120.400 -0.014 0.000 2.177 346 D HA 0.110 4.750 4.640 0.000 0.000 0.247 346 D C 0.062 176.338 176.300 -0.040 0.000 1.063 346 D CA -0.316 53.641 54.000 -0.073 0.000 0.867 346 D CB 1.339 42.039 40.800 -0.167 0.000 1.168 346 D HN 0.056 nan 8.370 nan 0.000 0.445 347 K N 1.327 121.706 120.400 -0.036 0.000 2.168 347 K HA 0.049 4.369 4.320 0.000 0.000 0.258 347 K C 0.423 177.031 176.600 0.014 0.000 1.010 347 K CA -0.107 56.177 56.287 -0.004 0.000 0.929 347 K CB 0.451 32.949 32.500 -0.003 0.000 0.998 347 K HN 0.313 nan 8.250 nan 0.000 0.479 348 K N 0.739 121.169 120.400 0.050 0.000 3.339 348 K HA -0.221 4.099 4.320 0.000 0.000 0.299 348 K C -0.366 176.327 176.600 0.155 0.000 1.270 348 K CA 0.834 57.179 56.287 0.097 0.000 0.875 348 K CB -1.612 30.948 32.500 0.100 0.000 1.298 348 K HN 0.704 nan 8.250 nan 0.000 0.485 349 N N 0.871 119.654 118.700 0.138 0.000 2.595 349 N HA 0.040 4.780 4.740 0.000 0.000 0.291 349 N C -0.794 174.847 175.510 0.217 0.000 1.706 349 N CA -0.172 53.006 53.050 0.213 0.000 0.867 349 N CB 0.641 39.218 38.487 0.150 0.000 1.414 349 N HN 0.023 nan 8.380 nan 0.000 0.492 350 E N 0.563 120.868 120.200 0.175 0.000 2.404 350 E HA 0.190 4.540 4.350 0.000 0.000 0.261 350 E C -2.255 174.482 176.600 0.228 0.000 1.074 350 E CA -1.450 55.038 56.400 0.146 0.000 0.917 350 E CB 0.150 29.914 29.700 0.106 0.000 0.965 350 E HN 0.275 nan 8.360 nan 0.000 0.433 351 P HA -0.057 nan 4.420 nan 0.000 0.264 351 P C -0.208 177.244 177.300 0.254 0.000 1.193 351 P CA 0.196 63.496 63.100 0.333 0.000 0.763 351 P CB 0.267 32.106 31.700 0.232 0.000 0.810 352 N N 5.465 124.317 118.700 0.254 0.000 2.402 352 N HA 0.110 4.850 4.740 0.000 0.000 0.252 352 N C -1.719 173.863 175.510 0.120 0.000 1.118 352 N CA -2.140 51.012 53.050 0.170 0.000 0.945 352 N CB 0.149 38.731 38.487 0.159 0.000 1.147 352 N HN 0.152 nan 8.380 nan 0.000 0.495 353 P HA -0.185 nan 4.420 nan 0.000 0.218 353 P C 0.379 177.766 177.300 0.144 0.000 1.146 353 P CA 1.360 64.553 63.100 0.155 0.000 0.813 353 P CB 0.086 31.861 31.700 0.125 0.000 0.778 354 Q N -0.281 119.566 119.800 0.079 0.000 2.280 354 Q HA 0.080 4.420 4.340 0.000 0.000 0.202 354 Q C 1.724 177.717 176.000 -0.012 0.000 0.903 354 Q CA -0.257 55.578 55.803 0.054 0.000 0.948 354 Q CB -0.325 28.426 28.738 0.021 0.000 1.058 354 Q HN 0.323 nan 8.270 nan 0.000 0.493 355 R N 0.134 120.585 120.500 -0.083 0.000 2.075 355 R HA -0.078 4.263 4.340 0.000 0.000 0.232 355 R C 1.166 177.373 176.300 -0.155 0.000 1.126 355 R CA 1.313 57.315 56.100 -0.163 0.000 0.963 355 R CB -0.768 29.378 30.300 -0.258 0.000 0.858 355 R HN 0.193 nan 8.270 nan 0.000 0.435 356 F N 2.392 122.405 119.950 0.104 0.000 2.171 356 F HA -0.127 4.401 4.527 0.000 0.000 0.300 356 F C 2.133 177.986 175.800 0.089 0.000 1.090 356 F CA 1.387 59.438 58.000 0.086 0.000 1.293 356 F CB -0.224 38.814 39.000 0.062 0.000 1.013 356 F HN 0.028 nan 8.300 nan 0.000 0.486 357 D N -0.054 120.493 120.400 0.245 0.000 2.149 357 D HA -0.092 4.548 4.640 0.000 0.000 0.201 357 D C 2.302 178.749 176.300 0.246 0.000 0.972 357 D CA 0.811 54.946 54.000 0.225 0.000 0.835 357 D CB -0.315 40.594 40.800 0.181 0.000 0.966 357 D HN 0.300 nan 8.370 nan 0.000 0.476 358 R N 0.812 121.386 120.500 0.124 0.000 2.081 358 R HA -0.072 4.268 4.340 0.000 0.000 0.235 358 R C 2.660 179.094 176.300 0.224 0.000 1.131 358 R CA 0.909 57.058 56.100 0.080 0.000 0.960 358 R CB -0.403 29.727 30.300 -0.283 0.000 0.856 358 R HN 0.338 nan 8.270 nan 0.000 0.436 359 I N -2.259 118.450 120.570 0.231 0.000 2.614 359 I HA -0.012 4.159 4.170 0.000 0.000 0.258 359 I C 2.043 178.256 176.117 0.160 0.000 1.189 359 I CA 1.340 62.766 61.300 0.211 0.000 1.462 359 I CB -0.330 37.758 38.000 0.147 0.000 1.092 359 I HN -0.056 nan 8.210 nan 0.000 0.442 360 A N 0.807 123.693 122.820 0.111 0.000 2.066 360 A HA -0.101 4.219 4.320 0.000 0.000 0.218 360 A C 1.569 179.039 177.584 -0.190 0.000 1.157 360 A CA 1.211 53.222 52.037 -0.044 0.000 0.670 360 A CB -0.963 17.953 19.000 -0.139 0.000 0.804 360 A HN 0.675 nan 8.150 nan 0.000 0.453 361 H N -1.948 117.186 119.070 0.107 0.000 2.594 361 H HA 0.147 4.703 4.556 0.000 0.000 0.279 361 H C 1.764 177.145 175.328 0.087 0.000 1.042 361 H CA 0.599 56.690 56.048 0.071 0.000 1.177 361 H CB 0.212 29.998 29.762 0.040 0.000 1.524 361 H HN 0.309 nan 8.280 nan 0.000 0.537 362 T N 0.631 115.327 114.554 0.236 0.000 2.649 362 T HA -0.304 4.046 4.350 0.000 0.000 0.268 362 T C 1.966 176.778 174.700 0.186 0.000 1.036 362 T CA 1.873 64.114 62.100 0.234 0.000 1.157 362 T CB -0.040 68.987 68.868 0.264 0.000 0.861 362 T HN 0.415 nan 8.240 nan 0.000 0.445 363 K N 0.454 120.919 120.400 0.109 0.000 2.211 363 K HA -0.184 4.136 4.320 0.000 0.000 0.204 363 K C 2.020 178.541 176.600 -0.130 0.000 1.047 363 K CA 1.594 57.736 56.287 -0.241 0.000 0.935 363 K CB 0.044 32.003 32.500 -0.902 0.000 0.728 363 K HN 0.454 nan 8.250 nan 0.000 0.452 364 E N -0.833 119.346 120.200 -0.037 0.000 2.057 364 E HA -0.079 4.271 4.350 0.000 0.000 0.190 364 E C 1.958 178.563 176.600 0.009 0.000 0.969 364 E CA 1.529 57.921 56.400 -0.014 0.000 0.812 364 E CB -0.170 29.547 29.700 0.028 0.000 0.777 364 E HN 0.406 nan 8.360 nan 0.000 0.455 365 T N 0.641 115.222 114.554 0.045 0.000 2.881 365 T HA -0.225 4.125 4.350 0.000 0.000 0.270 365 T C 2.043 176.762 174.700 0.032 0.000 1.068 365 T CA 1.504 63.628 62.100 0.040 0.000 1.131 365 T CB -0.480 68.426 68.868 0.064 0.000 0.871 365 T HN 0.268 nan 8.240 nan 0.000 0.479 366 M N 0.458 120.079 119.600 0.035 0.000 2.358 366 M HA 0.143 4.623 4.480 0.000 0.000 0.264 366 M C 1.963 178.255 176.300 -0.013 0.000 1.064 366 M CA 1.437 56.745 55.300 0.013 0.000 1.093 366 M CB -0.892 31.720 32.600 0.021 0.000 1.401 366 M HN 0.167 nan 8.290 nan 0.000 0.440 367 L N 0.882 122.097 121.223 -0.014 0.000 2.093 367 L HA -0.074 4.266 4.340 0.000 0.000 0.208 367 L C 2.605 179.465 176.870 -0.017 0.000 1.085 367 L CA 1.445 56.271 54.840 -0.023 0.000 0.755 367 L CB -0.523 41.521 42.059 -0.025 0.000 0.904 367 L HN 0.610 nan 8.230 nan 0.000 0.435 368 S N -3.312 112.383 115.700 -0.009 0.000 2.539 368 S HA 0.090 4.560 4.470 0.000 0.000 0.221 368 S C 0.269 174.871 174.600 0.003 0.000 0.987 368 S CA -0.550 57.648 58.200 -0.003 0.000 0.929 368 S CB 0.171 63.370 63.200 -0.002 0.000 0.832 368 S HN 0.265 nan 8.310 nan 0.000 0.492 369 D N -0.119 120.283 120.400 0.004 0.000 2.696 369 D HA 0.605 5.245 4.640 0.000 0.000 0.251 369 D C 0.179 176.477 176.300 -0.003 0.000 1.188 369 D CA 0.291 54.299 54.000 0.013 0.000 0.876 369 D CB 1.478 42.296 40.800 0.031 0.000 1.334 369 D HN 0.372 nan 8.370 nan 0.000 0.540 370 G N 2.489 111.284 108.800 -0.008 0.000 2.480 370 G HA2 -0.115 3.845 3.960 0.000 0.000 0.109 370 G HA3 -0.115 3.845 3.960 0.000 0.000 0.109 370 G C 0.256 175.137 174.900 -0.032 0.000 1.172 370 G CA -0.012 45.063 45.100 -0.042 0.000 1.091 370 G HN 0.443 nan 8.290 nan 0.000 0.464 371 L N 1.963 123.138 121.223 -0.079 0.000 2.079 371 L HA 0.060 4.400 4.340 0.000 0.000 0.210 371 L C 2.244 179.131 176.870 0.027 0.000 1.081 371 L CA 2.882 57.713 54.840 -0.015 0.000 0.752 371 L CB -0.808 41.217 42.059 -0.057 0.000 0.896 371 L HN 0.687 nan 8.230 nan 0.000 0.433 372 N N -1.658 117.043 118.700 0.001 0.000 2.434 372 N HA -0.043 4.697 4.740 0.000 0.000 0.196 372 N C 0.813 176.336 175.510 0.021 0.000 1.183 372 N CA 0.813 53.872 53.050 0.015 0.000 0.849 372 N CB -0.290 38.198 38.487 0.001 0.000 0.992 372 N HN 0.425 nan 8.380 nan 0.000 0.460 373 S N -1.707 114.011 115.700 0.031 0.000 2.998 373 S HA 0.190 4.660 4.470 0.000 0.000 0.256 373 S C -0.184 174.452 174.600 0.060 0.000 0.970 373 S CA -0.760 57.462 58.200 0.037 0.000 1.238 373 S CB -0.544 62.675 63.200 0.032 0.000 1.170 373 S HN 0.134 nan 8.310 nan 0.000 0.663 374 L N 4.267 125.537 121.223 0.079 0.000 2.410 374 L HA 0.644 4.984 4.340 0.000 0.000 0.273 374 L C -0.189 176.764 176.870 0.137 0.000 1.144 374 L CA 1.202 56.124 54.840 0.136 0.000 0.863 374 L CB 0.707 42.878 42.059 0.186 0.000 1.140 374 L HN 0.488 nan 8.230 nan 0.000 0.463 375 T N 2.562 117.216 114.554 0.167 0.000 2.912 375 T HA 0.783 5.133 4.350 0.000 0.000 0.299 375 T C -0.879 173.936 174.700 0.192 0.000 1.052 375 T CA -0.494 61.646 62.100 0.066 0.000 0.996 375 T CB 1.516 70.409 68.868 0.041 0.000 1.070 375 T HN 0.774 nan 8.240 nan 0.000 0.465 376 Y N -0.976 119.355 120.300 0.051 0.000 2.851 376 Y HA 0.743 5.293 4.550 0.000 0.000 0.359 376 Y C -1.859 174.070 175.900 0.049 0.000 1.231 376 Y CA -1.277 56.855 58.100 0.055 0.000 1.106 376 Y CB 1.077 39.566 38.460 0.049 0.000 1.409 376 Y HN 0.788 nan 8.280 nan 0.000 0.454 377 Q N 1.457 121.408 119.800 0.252 0.000 2.275 377 Q HA 0.630 4.970 4.340 0.000 0.000 0.266 377 Q C -1.961 174.180 176.000 0.235 0.000 1.002 377 Q CA -0.768 55.123 55.803 0.147 0.000 0.761 377 Q CB 2.269 31.050 28.738 0.070 0.000 1.255 377 Q HN 0.784 nan 8.270 nan 0.000 0.446 378 V N 6.486 126.546 119.914 0.244 0.000 2.572 378 V HA 0.078 4.198 4.120 0.000 0.000 0.291 378 V C 0.986 177.153 176.094 0.121 0.000 1.039 378 V CA 0.426 62.843 62.300 0.194 0.000 1.055 378 V CB 0.574 32.507 31.823 0.183 0.000 0.969 378 V HN 0.881 nan 8.190 nan 0.000 0.482 379 L N 2.773 124.060 121.223 0.106 0.000 2.425 379 L HA 0.397 4.738 4.340 0.000 0.000 0.215 379 L C 0.322 177.231 176.870 0.065 0.000 1.065 379 L CA 0.335 55.223 54.840 0.080 0.000 0.842 379 L CB 0.224 42.332 42.059 0.082 0.000 1.033 379 L HN 0.880 nan 8.230 nan 0.000 0.474 380 D N -1.072 119.368 120.400 0.068 0.000 2.745 380 D HA 0.319 4.959 4.640 0.000 0.000 0.221 380 D C -1.316 175.006 176.300 0.037 0.000 1.237 380 D CA -0.411 53.615 54.000 0.043 0.000 0.781 380 D CB 1.924 42.744 40.800 0.033 0.000 1.575 380 D HN -0.254 nan 8.370 nan 0.000 0.482 381 V N 2.887 122.806 119.914 0.010 0.000 2.350 381 V HA 0.417 4.538 4.120 0.000 0.000 0.285 381 V C -0.388 175.650 176.094 -0.092 0.000 1.014 381 V CA -0.662 61.636 62.300 -0.004 0.000 0.831 381 V CB 1.290 33.128 31.823 0.024 0.000 1.000 381 V HN 0.552 nan 8.190 nan 0.000 0.433 382 Q N 4.671 124.367 119.800 -0.173 0.000 2.303 382 Q HA 0.449 4.789 4.340 0.000 0.000 0.257 382 Q C -0.465 175.249 176.000 -0.476 0.000 0.941 382 Q CA -0.668 54.874 55.803 -0.434 0.000 0.931 382 Q CB 2.055 30.338 28.738 -0.758 0.000 1.215 382 Q HN 0.468 nan 8.270 nan 0.000 0.437 383 R N 3.358 123.610 120.500 -0.413 0.000 2.593 383 R HA 0.248 4.588 4.340 0.000 0.000 0.282 383 R C -0.439 175.652 176.300 -0.349 0.000 1.300 383 R CA -0.222 55.699 56.100 -0.299 0.000 1.221 383 R CB -0.564 29.633 30.300 -0.171 0.000 1.157 383 R HN 0.518 nan 8.270 nan 0.000 0.555 384 Y N 1.840 121.932 120.300 -0.346 0.000 2.295 384 Y HA 0.115 4.665 4.550 0.000 0.000 0.331 384 Y C -0.893 174.871 175.900 -0.226 0.000 1.311 384 Y CA -2.038 55.847 58.100 -0.359 0.000 1.430 384 Y CB 0.360 38.396 38.460 -0.707 0.000 1.339 384 Y HN 0.279 nan 8.280 nan 0.000 0.552 385 P HA -0.181 nan 4.420 nan 0.000 0.215 385 P C 0.892 178.218 177.300 0.044 0.000 1.157 385 P CA 1.744 64.859 63.100 0.025 0.000 0.868 385 P CB 0.209 31.929 31.700 0.033 0.000 0.788 386 L N -3.513 117.799 121.223 0.147 0.000 2.607 386 L HA 0.182 4.522 4.340 0.000 0.000 0.228 386 L C 0.206 177.400 176.870 0.540 0.000 1.123 386 L CA -0.264 54.763 54.840 0.311 0.000 0.890 386 L CB -0.215 42.083 42.059 0.399 0.000 1.103 386 L HN 0.108 nan 8.230 nan 0.000 0.468 387 Y N -4.693 115.695 120.300 0.146 0.000 2.687 387 Y HA 0.385 4.935 4.550 0.000 0.000 0.338 387 Y C -0.920 175.005 175.900 0.042 0.000 1.189 387 Y CA -1.304 56.838 58.100 0.071 0.000 1.097 387 Y CB 0.564 39.051 38.460 0.045 0.000 1.342 387 Y HN -0.353 nan 8.280 nan 0.000 0.461 388 T N 3.111 117.641 114.554 -0.040 0.000 2.749 388 T HA 0.278 4.628 4.350 0.000 0.000 0.287 388 T C -0.919 173.840 174.700 0.099 0.000 0.970 388 T CA -0.502 61.547 62.100 -0.085 0.000 0.980 388 T CB 1.061 69.852 68.868 -0.128 0.000 0.924 388 T HN 0.641 nan 8.240 nan 0.000 0.456 389 Q N 4.105 123.945 119.800 0.068 0.000 2.347 389 Q HA 0.461 4.801 4.340 0.000 0.000 0.262 389 Q C -1.011 175.061 176.000 0.119 0.000 0.980 389 Q CA -0.561 55.347 55.803 0.175 0.000 0.867 389 Q CB 0.503 29.413 28.738 0.285 0.000 1.242 389 Q HN 0.653 nan 8.270 nan 0.000 0.453 390 I N 4.145 124.803 120.570 0.147 0.000 2.307 390 I HA 0.196 4.366 4.170 0.000 0.000 0.287 390 I C -0.221 175.969 176.117 0.122 0.000 1.054 390 I CA -0.443 60.930 61.300 0.121 0.000 1.218 390 I CB 1.396 39.464 38.000 0.115 0.000 1.398 390 I HN 0.525 nan 8.210 nan 0.000 0.475 391 T N 6.115 120.742 114.554 0.121 0.000 2.749 391 T HA 0.352 4.702 4.350 0.000 0.000 0.295 391 T C -0.260 174.513 174.700 0.121 0.000 0.936 391 T CA -0.163 62.019 62.100 0.136 0.000 1.060 391 T CB 1.469 70.418 68.868 0.135 0.000 0.904 391 T HN 0.329 nan 8.240 nan 0.000 0.500 392 V N 3.105 123.090 119.914 0.118 0.000 3.007 392 V HA 0.522 4.642 4.120 0.000 0.000 0.311 392 V C -1.429 174.744 176.094 0.132 0.000 1.120 392 V CA -1.012 61.364 62.300 0.126 0.000 0.980 392 V CB 2.422 34.293 31.823 0.079 0.000 1.033 392 V HN 0.789 nan 8.190 nan 0.000 0.429 393 D N 4.181 124.679 120.400 0.163 0.000 2.396 393 D HA 0.326 4.966 4.640 0.000 0.000 0.225 393 D C 0.501 176.917 176.300 0.193 0.000 1.121 393 D CA -0.254 53.840 54.000 0.156 0.000 0.853 393 D CB 1.262 42.142 40.800 0.134 0.000 1.043 393 D HN 0.575 nan 8.370 nan 0.000 0.500 394 I N 1.280 121.957 120.570 0.178 0.000 3.928 394 I HA 0.496 4.666 4.170 0.000 0.000 0.335 394 I C 1.047 177.336 176.117 0.286 0.000 1.325 394 I CA -0.120 61.299 61.300 0.200 0.000 1.107 394 I CB 0.150 38.197 38.000 0.078 0.000 1.014 394 I HN 0.441 nan 8.210 nan 0.000 0.400 395 G N 1.330 110.284 108.800 0.257 0.000 2.568 395 G HA2 -0.006 3.954 3.960 0.000 0.000 0.222 395 G HA3 -0.006 3.954 3.960 0.000 0.000 0.222 395 G C -0.131 174.899 174.900 0.217 0.000 1.321 395 G CA -0.108 45.137 45.100 0.241 0.000 0.893 395 G HN 0.837 nan 8.290 nan 0.000 0.569 396 T N -1.372 113.172 114.554 -0.017 0.000 2.864 396 T HA 0.799 5.149 4.350 0.000 0.000 0.299 396 T C -3.074 171.114 174.700 -0.853 0.000 1.166 396 T CA -0.579 61.231 62.100 -0.484 0.000 1.007 396 T CB 2.459 71.167 68.868 -0.267 0.000 1.219 396 T HN 0.890 nan 8.240 nan 0.000 0.506 397 P HA 0.269 nan 4.420 nan 0.000 0.275 397 P C 0.235 177.277 177.300 -0.429 0.000 1.227 397 P CA -0.156 62.273 63.100 -1.119 0.000 0.781 397 P CB 1.073 32.004 31.700 -1.281 0.000 0.906 398 S N 0.000 115.574 115.700 -0.211 0.000 2.498 398 S HA 0.000 4.470 4.470 0.000 0.000 0.327 398 S CA 0.000 58.137 58.200 -0.105 0.000 1.107 398 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 398 S HN 0.000 nan 8.310 nan 0.000 0.517