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 2agd_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 0.000 174.592 174.600 -0.014 0.000 1.055 126 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 126 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 127 L N 2.257 123.471 121.223 -0.016 0.000 2.559 127 L HA 0.277 4.617 4.340 0.000 0.000 0.282 127 L C -1.537 175.325 176.870 -0.014 0.000 1.232 127 L CA -0.888 53.942 54.840 -0.015 0.000 0.885 127 L CB -0.452 41.595 42.059 -0.020 0.000 1.131 127 L HN 0.587 nan 8.230 nan 0.000 0.498 128 P HA 0.252 nan 4.420 nan 0.000 0.278 128 P C -0.796 176.498 177.300 -0.011 0.000 1.258 128 P CA -0.646 62.448 63.100 -0.010 0.000 0.811 128 P CB 1.007 32.704 31.700 -0.006 0.000 1.063 129 A N 0.970 123.782 122.820 -0.014 0.000 2.445 129 A HA 0.208 4.528 4.320 0.000 0.000 0.242 129 A C 0.636 178.215 177.584 -0.009 0.000 1.075 129 A CA -0.321 51.705 52.037 -0.019 0.000 0.777 129 A CB -0.542 18.442 19.000 -0.027 0.000 1.013 129 A HN 0.671 nan 8.150 nan 0.000 0.493 130 c N 2.032 120.628 118.600 -0.006 0.000 2.656 130 c HA 0.381 4.951 4.570 0.000 0.000 0.391 130 c C -1.644 172.453 174.090 0.011 0.000 1.300 130 c CA -0.406 55.931 56.329 0.013 0.000 2.302 130 c CB -0.449 42.083 42.510 0.036 0.000 2.655 130 c HN 0.723 nan 8.230 nan 0.000 0.656 131 P HA 0.061 nan 4.420 nan 0.000 0.268 131 P C 0.732 178.045 177.300 0.023 0.000 1.208 131 P CA 0.156 63.266 63.100 0.017 0.000 0.777 131 P CB 0.341 32.052 31.700 0.019 0.000 0.875 132 E N 0.997 121.206 120.200 0.017 0.000 2.097 132 E HA -0.213 4.137 4.350 0.000 0.000 0.196 132 E C -0.247 176.382 176.600 0.047 0.000 1.000 132 E CA 1.343 57.758 56.400 0.024 0.000 0.804 132 E CB 0.223 29.933 29.700 0.018 0.000 0.740 132 E HN 0.537 nan 8.360 nan 0.000 0.454 133 E N 0.251 120.469 120.200 0.030 0.000 2.222 133 E HA 0.213 4.563 4.350 0.000 0.000 0.267 133 E C -1.197 175.412 176.600 0.016 0.000 0.884 133 E CA -0.498 55.914 56.400 0.020 0.000 0.764 133 E CB 1.948 31.642 29.700 -0.009 0.000 1.169 133 E HN -0.050 nan 8.360 nan 0.000 0.413 134 S N 3.086 118.799 115.700 0.022 0.000 2.549 134 S HA 0.070 4.540 4.470 0.000 0.000 0.286 134 S C -1.457 173.147 174.600 0.006 0.000 1.314 134 S CA -0.998 57.218 58.200 0.027 0.000 1.062 134 S CB 0.444 63.667 63.200 0.039 0.000 0.865 134 S HN 0.418 nan 8.310 nan 0.000 0.498 135 P HA 0.157 nan 4.420 nan 0.000 0.255 135 P C 0.581 177.893 177.300 0.020 0.000 1.248 135 P CA 0.234 63.341 63.100 0.012 0.000 0.807 135 P CB 0.053 31.763 31.700 0.016 0.000 1.150 136 L N -0.984 120.253 121.223 0.025 0.000 2.607 136 L HA 0.197 4.537 4.340 0.000 0.000 0.228 136 L C 1.152 178.042 176.870 0.032 0.000 1.123 136 L CA -0.197 54.660 54.840 0.027 0.000 0.890 136 L CB -0.346 41.731 42.059 0.029 0.000 1.103 136 L HN -0.124 nan 8.230 nan 0.000 0.468 137 L N 0.807 122.057 121.223 0.046 0.000 2.456 137 L HA 0.026 4.366 4.340 0.000 0.000 0.272 137 L C 1.391 178.336 176.870 0.125 0.000 1.189 137 L CA -0.144 54.753 54.840 0.096 0.000 0.846 137 L CB 0.951 43.087 42.059 0.128 0.000 1.111 137 L HN 0.013 nan 8.230 nan 0.000 0.475 138 V N -0.831 119.137 119.914 0.090 0.000 3.645 138 V HA 0.514 4.634 4.120 0.000 0.000 0.275 138 V C 0.944 177.026 176.094 -0.021 0.000 1.356 138 V CA 0.538 62.861 62.300 0.039 0.000 1.051 138 V CB -0.219 31.601 31.823 -0.004 0.000 0.828 138 V HN 1.134 nan 8.190 nan 0.000 0.441 139 G N 1.509 110.262 108.800 -0.079 0.000 2.520 139 G HA2 -0.187 3.773 3.960 0.000 0.000 0.248 139 G HA3 -0.187 3.773 3.960 0.000 0.000 0.248 139 G C -2.473 172.286 174.900 -0.234 0.000 1.161 139 G CA -0.100 44.762 45.100 -0.396 0.000 0.946 139 G HN 0.670 nan 8.290 nan 0.000 0.565 140 P HA 0.362 nan 4.420 nan 0.000 0.268 140 P C -0.297 176.936 177.300 -0.113 0.000 1.204 140 P CA 0.676 63.690 63.100 -0.144 0.000 0.768 140 P CB 0.525 32.147 31.700 -0.129 0.000 0.842 141 M N 1.956 121.489 119.600 -0.111 0.000 2.690 141 M HA 0.429 4.909 4.480 0.000 0.000 0.302 141 M C -0.160 176.071 176.300 -0.116 0.000 1.234 141 M CA -1.129 54.111 55.300 -0.101 0.000 0.853 141 M CB 1.997 34.535 32.600 -0.104 0.000 1.748 141 M HN 0.092 nan 8.290 nan 0.000 0.469 142 L N 3.072 124.239 121.223 -0.092 0.000 2.260 142 L HA 0.456 4.796 4.340 0.000 0.000 0.289 142 L C -0.934 175.837 176.870 -0.165 0.000 1.057 142 L CA -0.542 54.235 54.840 -0.106 0.000 0.811 142 L CB 0.453 42.481 42.059 -0.051 0.000 1.184 142 L HN 0.437 nan 8.230 nan 0.000 0.429 143 I N 3.520 123.900 120.570 -0.316 0.000 2.389 143 I HA 0.427 4.597 4.170 0.000 0.000 0.288 143 I C -0.085 175.642 176.117 -0.649 0.000 0.999 143 I CA -0.341 60.577 61.300 -0.636 0.000 1.129 143 I CB 1.578 39.109 38.000 -0.781 0.000 1.288 143 I HN 0.671 nan 8.210 nan 0.000 0.444 144 E N 5.111 124.997 120.200 -0.523 0.000 2.317 144 E HA 0.485 4.836 4.350 0.000 0.000 0.270 144 E C -1.003 175.295 176.600 -0.504 0.000 0.885 144 E CA -0.455 55.653 56.400 -0.487 0.000 0.760 144 E CB 2.586 32.203 29.700 -0.137 0.000 1.227 144 E HN 0.417 nan 8.360 nan 0.000 0.434 145 F N 1.275 121.105 119.950 -0.199 0.000 2.850 145 F HA 0.161 4.689 4.527 0.000 0.000 0.329 145 F C 0.874 176.554 175.800 -0.201 0.000 1.182 145 F CA -0.503 57.188 58.000 -0.515 0.000 1.270 145 F CB 0.255 38.880 39.000 -0.625 0.000 0.979 145 F HN 0.330 nan 8.300 nan 0.000 0.506 146 N N 0.421 119.169 118.700 0.081 0.000 2.204 146 N HA 0.094 4.834 4.740 0.000 0.000 0.219 146 N C 0.059 175.647 175.510 0.129 0.000 1.151 146 N CA -0.175 52.940 53.050 0.108 0.000 0.867 146 N CB 0.348 38.865 38.487 0.051 0.000 1.043 146 N HN 0.085 nan 8.380 nan 0.000 0.516 147 M N -0.969 118.742 119.600 0.186 0.000 2.644 147 M HA 0.691 5.171 4.480 0.000 0.000 0.304 147 M C -3.098 173.281 176.300 0.132 0.000 1.215 147 M CA -2.045 53.328 55.300 0.121 0.000 0.871 147 M CB 1.282 33.914 32.600 0.055 0.000 1.740 147 M HN -0.215 nan 8.290 nan 0.000 0.464 148 P HA 0.410 nan 4.420 nan 0.000 0.275 148 P C -1.075 176.128 177.300 -0.161 0.000 1.228 148 P CA -0.315 62.752 63.100 -0.056 0.000 0.786 148 P CB 1.236 32.911 31.700 -0.042 0.000 0.927 149 V N 2.822 122.580 119.914 -0.261 0.000 2.448 149 V HA 0.246 4.366 4.120 0.000 0.000 0.295 149 V C -0.109 175.867 176.094 -0.196 0.000 1.025 149 V CA -0.274 61.836 62.300 -0.317 0.000 0.859 149 V CB 1.605 33.150 31.823 -0.464 0.000 0.988 149 V HN 0.579 nan 8.190 nan 0.000 0.431 150 D N 3.979 124.296 120.400 -0.138 0.000 2.441 150 D HA 0.347 4.987 4.640 0.000 0.000 0.231 150 D C 0.905 177.181 176.300 -0.040 0.000 1.073 150 D CA -0.357 53.597 54.000 -0.076 0.000 0.850 150 D CB 1.561 42.328 40.800 -0.054 0.000 1.062 150 D HN 0.389 nan 8.370 nan 0.000 0.524 151 L N 2.680 123.887 121.223 -0.028 0.000 2.191 151 L HA -0.121 4.219 4.340 0.000 0.000 0.212 151 L C 1.926 178.807 176.870 0.019 0.000 1.103 151 L CA 0.942 55.790 54.840 0.014 0.000 0.769 151 L CB -0.086 41.987 42.059 0.023 0.000 0.908 151 L HN 0.497 nan 8.230 nan 0.000 0.438 152 E N -0.030 120.172 120.200 0.004 0.000 2.072 152 E HA -0.242 4.108 4.350 0.000 0.000 0.191 152 E C 2.089 178.694 176.600 0.008 0.000 0.985 152 E CA 0.938 57.341 56.400 0.006 0.000 0.801 152 E CB -0.054 29.646 29.700 -0.000 0.000 0.750 152 E HN 0.252 nan 8.360 nan 0.000 0.452 153 L N 0.628 121.855 121.223 0.007 0.000 2.072 153 L HA -0.113 4.227 4.340 0.000 0.000 0.205 153 L C 2.172 179.062 176.870 0.033 0.000 1.079 153 L CA 1.224 56.072 54.840 0.014 0.000 0.752 153 L CB -0.254 41.809 42.059 0.007 0.000 0.906 153 L HN -0.074 nan 8.230 nan 0.000 0.436 154 V N 0.216 120.162 119.914 0.053 0.000 2.332 154 V HA -0.309 3.811 4.120 0.000 0.000 0.248 154 V C 2.808 178.919 176.094 0.028 0.000 1.055 154 V CA 1.633 63.983 62.300 0.084 0.000 1.038 154 V CB -1.471 30.432 31.823 0.135 0.000 0.651 154 V HN 0.594 nan 8.190 nan 0.000 0.450 155 A N -0.288 122.541 122.820 0.015 0.000 1.902 155 A HA -0.226 4.094 4.320 0.000 0.000 0.217 155 A C 2.294 179.868 177.584 -0.018 0.000 1.181 155 A CA 1.874 53.902 52.037 -0.015 0.000 0.623 155 A CB -0.419 18.579 19.000 -0.003 0.000 0.818 155 A HN 0.548 nan 8.150 nan 0.000 0.443 156 K N -0.469 119.929 120.400 -0.004 0.000 2.147 156 K HA -0.141 4.179 4.320 0.000 0.000 0.205 156 K C 2.021 178.618 176.600 -0.006 0.000 1.049 156 K CA 1.503 57.788 56.287 -0.004 0.000 0.936 156 K CB -0.145 32.356 32.500 0.002 0.000 0.722 156 K HN 0.629 nan 8.250 nan 0.000 0.446 157 Q N 0.074 119.872 119.800 -0.003 0.000 2.432 157 Q HA 0.036 4.376 4.340 0.000 0.000 0.205 157 Q C 0.135 176.114 176.000 -0.034 0.000 0.945 157 Q CA 0.442 56.239 55.803 -0.011 0.000 0.924 157 Q CB 0.335 29.076 28.738 0.004 0.000 1.016 157 Q HN 0.215 nan 8.270 nan 0.000 0.503 158 N N 0.946 119.618 118.700 -0.046 0.000 2.757 158 N HA 0.116 4.856 4.740 0.000 0.000 0.296 158 N C -2.182 173.292 175.510 -0.060 0.000 1.874 158 N CA -0.836 52.170 53.050 -0.074 0.000 0.885 158 N CB 1.186 39.595 38.487 -0.129 0.000 1.242 158 N HN 0.113 nan 8.380 nan 0.000 0.488 159 P HA -0.102 nan 4.420 nan 0.000 0.221 159 P C 0.588 177.890 177.300 0.004 0.000 1.145 159 P CA 1.135 64.227 63.100 -0.014 0.000 0.795 159 P CB 0.485 32.182 31.700 -0.005 0.000 0.775 160 N N -0.391 118.329 118.700 0.033 0.000 2.412 160 N HA 0.021 4.761 4.740 0.000 0.000 0.184 160 N C 0.301 175.896 175.510 0.143 0.000 1.101 160 N CA 0.213 53.329 53.050 0.110 0.000 0.881 160 N CB 0.117 38.746 38.487 0.238 0.000 0.969 160 N HN 0.089 nan 8.380 nan 0.000 0.459 161 V N 2.492 122.428 119.914 0.037 0.000 2.427 161 V HA 0.056 4.176 4.120 0.000 0.000 0.268 161 V C 0.442 176.508 176.094 -0.046 0.000 1.046 161 V CA -0.257 62.031 62.300 -0.020 0.000 0.970 161 V CB 0.410 32.098 31.823 -0.225 0.000 1.001 161 V HN 0.029 nan 8.190 nan 0.000 0.476 162 K N 4.326 124.697 120.400 -0.048 0.000 2.107 162 K HA 0.454 4.774 4.320 0.000 0.000 0.251 162 K C 0.248 176.810 176.600 -0.064 0.000 1.012 162 K CA -0.628 55.622 56.287 -0.062 0.000 0.920 162 K CB 0.313 32.763 32.500 -0.084 0.000 1.033 162 K HN 0.429 nan 8.250 nan 0.000 0.478 163 M N 1.417 120.981 119.600 -0.060 0.000 2.240 163 M HA -0.048 4.432 4.480 0.000 0.000 0.346 163 M C 1.159 177.415 176.300 -0.075 0.000 1.236 163 M CA 1.461 56.724 55.300 -0.060 0.000 0.986 163 M CB -0.713 31.850 32.600 -0.061 0.000 1.786 163 M HN 0.994 nan 8.290 nan 0.000 0.457 164 G N 2.146 110.899 108.800 -0.080 0.000 2.157 164 G HA2 -0.120 3.840 3.960 0.000 0.000 0.248 164 G HA3 -0.120 3.840 3.960 0.000 0.000 0.248 164 G C 0.722 175.579 174.900 -0.072 0.000 0.979 164 G CA 0.365 45.400 45.100 -0.107 0.000 0.650 164 G HN 1.709 nan 8.290 nan 0.000 0.529 165 G N -0.930 107.874 108.800 0.005 0.000 2.298 165 G HA2 -0.129 3.831 3.960 0.000 0.000 0.287 165 G HA3 -0.129 3.831 3.960 0.000 0.000 0.287 165 G C 0.100 175.026 174.900 0.043 0.000 1.075 165 G CA 0.814 45.989 45.100 0.125 0.000 0.960 165 G HN 0.844 nan 8.290 nan 0.000 0.502 166 R N -0.851 119.602 120.500 -0.079 0.000 2.589 166 R HA 0.745 5.085 4.340 0.000 0.000 0.293 166 R C -0.918 175.243 176.300 -0.231 0.000 0.963 166 R CA -0.861 55.126 56.100 -0.188 0.000 0.905 166 R CB 1.979 32.174 30.300 -0.175 0.000 1.144 166 R HN 0.496 nan 8.270 nan 0.000 0.459 167 Y N -0.183 119.765 120.300 -0.587 0.000 2.552 167 Y HA 0.589 5.139 4.550 0.000 0.000 0.337 167 Y C -1.885 173.818 175.900 -0.329 0.000 1.094 167 Y CA -0.604 57.211 58.100 -0.475 0.000 1.028 167 Y CB 2.087 40.213 38.460 -0.558 0.000 1.321 167 Y HN 0.768 nan 8.280 nan 0.000 0.456 168 A N 5.406 127.507 122.820 -1.199 0.000 2.574 168 A HA 0.750 5.070 4.320 0.000 0.000 0.297 168 A C -3.217 173.740 177.584 -1.045 0.000 1.062 168 A CA -1.858 49.706 52.037 -0.788 0.000 0.686 168 A CB 1.500 20.280 19.000 -0.368 0.000 1.285 168 A HN 0.455 nan 8.150 nan 0.000 0.403 169 P HA 0.159 nan 4.420 nan 0.000 0.266 169 P C 0.603 177.798 177.300 -0.175 0.000 1.195 169 P CA -0.100 62.885 63.100 -0.192 0.000 0.768 169 P CB 0.608 32.320 31.700 0.019 0.000 0.838 170 R N 2.687 123.128 120.500 -0.099 0.000 2.161 170 R HA -0.054 4.286 4.340 0.000 0.000 0.213 170 R C 0.417 176.695 176.300 -0.036 0.000 1.055 170 R CA 1.222 57.278 56.100 -0.073 0.000 0.996 170 R CB 0.065 30.343 30.300 -0.037 0.000 0.901 170 R HN 0.443 nan 8.270 nan 0.000 0.456 171 D N -0.310 120.084 120.400 -0.010 0.000 2.367 171 D HA 0.046 4.686 4.640 0.000 0.000 0.207 171 D C 0.549 176.848 176.300 -0.002 0.000 1.034 171 D CA 0.417 54.416 54.000 -0.001 0.000 0.861 171 D CB 0.499 41.307 40.800 0.014 0.000 0.943 171 D HN 0.296 nan 8.370 nan 0.000 0.515 172 c N -1.743 116.854 118.600 -0.004 0.000 3.311 172 c HA 0.641 5.211 4.570 0.000 0.000 0.325 172 c C -0.475 173.609 174.090 -0.010 0.000 1.352 172 c CA -1.092 55.235 56.329 -0.003 0.000 1.308 172 c CB 1.236 43.752 42.510 0.010 0.000 1.619 172 c HN -0.129 nan 8.230 nan 0.000 0.469 173 V N 2.399 122.305 119.914 -0.012 0.000 2.406 173 V HA 0.552 4.672 4.120 0.000 0.000 0.272 173 V C 0.641 176.726 176.094 -0.014 0.000 1.043 173 V CA 0.400 62.690 62.300 -0.016 0.000 0.915 173 V CB 1.316 33.126 31.823 -0.023 0.000 0.988 173 V HN 1.028 nan 8.190 nan 0.000 0.466 174 S N 6.519 122.220 115.700 0.002 0.000 2.525 174 S HA 0.432 4.902 4.470 0.000 0.000 0.278 174 S C -0.987 173.574 174.600 -0.065 0.000 1.234 174 S CA -1.238 56.964 58.200 0.002 0.000 1.058 174 S CB 1.373 64.632 63.200 0.099 0.000 0.983 174 S HN 0.711 nan 8.310 nan 0.000 0.495 175 P HA 0.083 nan 4.420 nan 0.000 0.245 175 P C -0.533 176.598 177.300 -0.282 0.000 1.206 175 P CA 0.297 63.232 63.100 -0.275 0.000 0.781 175 P CB -0.019 31.454 31.700 -0.378 0.000 0.994 176 H N 1.403 120.498 119.070 0.041 0.000 2.690 176 H HA 0.329 4.885 4.556 0.000 0.000 0.289 176 H C 0.116 175.516 175.328 0.119 0.000 1.089 176 H CA -0.271 55.811 56.048 0.058 0.000 1.299 176 H CB 0.704 30.498 29.762 0.054 0.000 1.405 176 H HN 0.071 nan 8.280 nan 0.000 0.463 177 K N 3.342 123.868 120.400 0.210 0.000 2.354 177 K HA 0.362 4.682 4.320 0.000 0.000 0.257 177 K C -0.655 176.127 176.600 0.303 0.000 1.062 177 K CA -0.476 55.979 56.287 0.281 0.000 0.971 177 K CB 1.432 34.021 32.500 0.147 0.000 1.305 177 K HN 0.207 nan 8.250 nan 0.000 0.449 178 V N 2.011 122.132 119.914 0.345 0.000 2.417 178 V HA 0.491 4.611 4.120 0.000 0.000 0.291 178 V C -0.145 175.876 176.094 -0.122 0.000 1.024 178 V CA -1.074 61.277 62.300 0.084 0.000 0.861 178 V CB 1.521 33.415 31.823 0.118 0.000 0.985 178 V HN 0.752 nan 8.190 nan 0.000 0.436 179 A N 5.883 128.296 122.820 -0.677 0.000 2.260 179 A HA 0.835 5.155 4.320 0.000 0.000 0.314 179 A C -0.628 176.796 177.584 -0.266 0.000 1.257 179 A CA -0.375 51.192 52.037 -0.782 0.000 0.871 179 A CB 0.213 18.464 19.000 -1.247 0.000 1.166 179 A HN 0.766 nan 8.150 nan 0.000 0.522 180 I N 3.385 123.965 120.570 0.016 0.000 2.304 180 I HA 0.296 4.466 4.170 0.000 0.000 0.291 180 I C -0.371 175.800 176.117 0.089 0.000 1.018 180 I CA 0.232 61.578 61.300 0.075 0.000 1.260 180 I CB 1.136 39.276 38.000 0.234 0.000 1.390 180 I HN 0.487 nan 8.210 nan 0.000 0.475 181 I N 7.591 128.171 120.570 0.016 0.000 2.362 181 I HA 0.419 4.589 4.170 0.000 0.000 0.289 181 I C -0.443 175.732 176.117 0.097 0.000 0.994 181 I CA -0.377 60.973 61.300 0.084 0.000 1.158 181 I CB 1.071 39.136 38.000 0.108 0.000 1.315 181 I HN 0.371 nan 8.210 nan 0.000 0.451 182 I N 8.508 129.094 120.570 0.027 0.000 2.382 182 I HA 0.340 4.511 4.170 0.000 0.000 0.286 182 I C -2.268 173.926 176.117 0.128 0.000 1.002 182 I CA -2.069 59.224 61.300 -0.011 0.000 1.135 182 I CB 1.760 39.589 38.000 -0.285 0.000 1.288 182 I HN 0.277 nan 8.210 nan 0.000 0.448 183 P HA 0.197 nan 4.420 nan 0.000 0.276 183 P C -1.121 176.448 177.300 0.448 0.000 1.230 183 P CA 0.126 63.401 63.100 0.292 0.000 0.776 183 P CB 0.994 32.862 31.700 0.280 0.000 0.888 184 F N 3.054 123.180 119.950 0.294 0.000 2.654 184 F HA 0.661 5.189 4.527 0.000 0.000 0.308 184 F C -1.059 174.930 175.800 0.316 0.000 1.108 184 F CA -0.860 57.280 58.000 0.234 0.000 0.957 184 F CB 2.305 41.360 39.000 0.092 0.000 1.309 184 F HN 0.339 nan 8.300 nan 0.000 0.446 185 R N 4.271 124.379 120.500 -0.654 0.000 4.264 185 R HA 0.201 4.541 4.340 0.000 0.000 0.269 185 R C -1.194 174.645 176.300 -0.768 0.000 1.051 185 R CA -0.397 55.419 56.100 -0.474 0.000 1.332 185 R CB 0.625 30.957 30.300 0.053 0.000 1.251 185 R HN 0.854 nan 8.270 nan 0.000 0.538 186 N N 2.325 120.629 118.700 -0.661 0.000 2.714 186 N HA -0.179 4.561 4.740 0.000 0.000 0.253 186 N C -1.035 174.145 175.510 -0.550 0.000 1.024 186 N CA 0.891 53.682 53.050 -0.432 0.000 0.726 186 N CB -0.017 38.321 38.487 -0.248 0.000 0.908 186 N HN 0.621 nan 8.380 nan 0.000 0.542 187 R N 0.322 120.354 120.500 -0.780 0.000 2.661 187 R HA 0.147 4.487 4.340 0.000 0.000 0.429 187 R C 1.010 177.328 176.300 0.030 0.000 1.044 187 R CA -0.331 55.488 56.100 -0.469 0.000 1.065 187 R CB 0.378 30.390 30.300 -0.480 0.000 1.377 187 R HN 0.378 nan 8.270 nan 0.000 0.600 188 Q N 1.402 121.275 119.800 0.122 0.000 2.096 188 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 188 Q C 1.705 177.742 176.000 0.062 0.000 0.982 188 Q CA 1.959 57.880 55.803 0.197 0.000 0.850 188 Q CB 0.170 28.983 28.738 0.126 0.000 0.901 188 Q HN 0.441 nan 8.270 nan 0.000 0.422 189 E N -1.222 118.976 120.200 -0.004 0.000 2.051 189 E HA -0.235 4.115 4.350 0.000 0.000 0.192 189 E C 1.818 178.496 176.600 0.131 0.000 0.991 189 E CA 1.226 57.624 56.400 -0.004 0.000 0.799 189 E CB -0.161 29.547 29.700 0.014 0.000 0.748 189 E HN 0.680 nan 8.360 nan 0.000 0.449 190 H N -0.428 118.682 119.070 0.066 0.000 2.387 190 H HA -0.127 4.429 4.556 0.000 0.000 0.299 190 H C 2.278 177.710 175.328 0.174 0.000 1.090 190 H CA 0.798 56.924 56.048 0.130 0.000 1.332 190 H CB 0.131 29.906 29.762 0.022 0.000 1.386 190 H HN 0.165 nan 8.280 nan 0.000 0.516 191 L N 1.736 123.108 121.223 0.249 0.000 2.131 191 L HA -0.153 4.187 4.340 0.000 0.000 0.210 191 L C 1.899 178.829 176.870 0.099 0.000 1.092 191 L CA 1.603 56.515 54.840 0.119 0.000 0.759 191 L CB -0.253 41.762 42.059 -0.072 0.000 0.903 191 L HN 0.035 nan 8.230 nan 0.000 0.435 192 K N -1.517 118.895 120.400 0.019 0.000 2.097 192 K HA -0.180 4.140 4.320 0.000 0.000 0.205 192 K C 2.092 178.715 176.600 0.039 0.000 1.050 192 K CA 1.908 58.164 56.287 -0.051 0.000 0.938 192 K CB -0.367 32.008 32.500 -0.208 0.000 0.718 192 K HN 0.392 nan 8.250 nan 0.000 0.442 193 Y N -0.868 119.551 120.300 0.198 0.000 2.200 193 Y HA -0.242 4.309 4.550 0.000 0.000 0.290 193 Y C 2.369 178.512 175.900 0.405 0.000 1.137 193 Y CA 0.717 59.000 58.100 0.305 0.000 1.163 193 Y CB -0.232 38.425 38.460 0.329 0.000 0.988 193 Y HN 0.215 nan 8.280 nan 0.000 0.518 194 W N 0.863 122.351 121.300 0.314 0.000 2.335 194 W HA -0.251 4.409 4.660 0.000 0.000 0.311 194 W C 1.799 178.389 176.519 0.118 0.000 1.213 194 W CA 1.880 59.346 57.345 0.201 0.000 1.274 194 W CB -0.403 29.111 29.460 0.092 0.000 1.148 194 W HN -0.034 nan 8.180 nan 0.000 0.498 195 L N -0.824 120.687 121.223 0.481 0.000 2.093 195 L HA -0.248 4.092 4.340 0.000 0.000 0.208 195 L C 2.404 179.393 176.870 0.198 0.000 1.085 195 L CA 1.538 56.586 54.840 0.346 0.000 0.755 195 L CB -1.327 40.934 42.059 0.335 0.000 0.904 195 L HN 0.091 nan 8.230 nan 0.000 0.435 196 Y N -0.269 120.047 120.300 0.027 0.000 2.165 196 Y HA -0.316 4.234 4.550 0.000 0.000 0.286 196 Y C 2.246 177.989 175.900 -0.262 0.000 1.155 196 Y CA 1.614 59.628 58.100 -0.143 0.000 1.164 196 Y CB -0.382 37.923 38.460 -0.260 0.000 0.978 196 Y HN 0.068 nan 8.280 nan 0.000 0.513 197 Y N -1.737 118.503 120.300 -0.101 0.000 2.301 197 Y HA -0.111 4.440 4.550 0.000 0.000 0.295 197 Y C 2.277 177.917 175.900 -0.433 0.000 1.119 197 Y CA 0.310 58.233 58.100 -0.295 0.000 1.162 197 Y CB -0.125 38.252 38.460 -0.140 0.000 1.046 197 Y HN 0.032 nan 8.280 nan 0.000 0.538 198 L N -0.479 120.452 121.223 -0.486 0.000 2.156 198 L HA -0.206 4.134 4.340 0.000 0.000 0.208 198 L C 2.213 178.745 176.870 -0.562 0.000 1.095 198 L CA 1.730 56.101 54.840 -0.782 0.000 0.770 198 L CB -1.335 39.768 42.059 -1.593 0.000 0.914 198 L HN 0.406 nan 8.230 nan 0.000 0.439 199 H N 0.075 118.958 119.070 -0.312 0.000 2.319 199 H HA -0.106 4.450 4.556 0.000 0.000 0.299 199 H C -0.270 174.922 175.328 -0.225 0.000 1.092 199 H CA 1.720 57.665 56.048 -0.172 0.000 1.302 199 H CB -1.384 28.360 29.762 -0.031 0.000 1.373 199 H HN 0.238 nan 8.280 nan 0.000 0.497 200 P HA -0.121 nan 4.420 nan 0.000 0.215 200 P C 2.036 179.224 177.300 -0.186 0.000 1.153 200 P CA 0.878 63.882 63.100 -0.159 0.000 0.853 200 P CB 0.065 31.653 31.700 -0.187 0.000 0.788 201 V N -0.491 119.278 119.914 -0.242 0.000 2.295 201 V HA -0.231 3.889 4.120 0.000 0.000 0.246 201 V C 2.417 178.341 176.094 -0.283 0.000 1.049 201 V CA 1.710 63.853 62.300 -0.262 0.000 1.024 201 V CB -1.261 30.348 31.823 -0.358 0.000 0.648 201 V HN 0.067 nan 8.190 nan 0.000 0.447 202 L N -0.638 120.340 121.223 -0.407 0.000 2.083 202 L HA -0.246 4.094 4.340 0.000 0.000 0.209 202 L C 2.641 179.383 176.870 -0.213 0.000 1.083 202 L CA 1.626 56.178 54.840 -0.480 0.000 0.752 202 L CB -0.627 40.790 42.059 -1.071 0.000 0.899 202 L HN 0.391 nan 8.230 nan 0.000 0.433 203 Q N -0.406 119.279 119.800 -0.192 0.000 2.079 203 Q HA -0.141 4.199 4.340 0.000 0.000 0.200 203 Q C 2.357 178.310 176.000 -0.077 0.000 0.974 203 Q CA 1.082 56.721 55.803 -0.272 0.000 0.840 203 Q CB -0.044 28.363 28.738 -0.551 0.000 0.898 203 Q HN 0.409 nan 8.270 nan 0.000 0.430 204 R N 0.582 121.032 120.500 -0.084 0.000 2.152 204 R HA -0.116 4.225 4.340 0.000 0.000 0.232 204 R C 1.753 178.062 176.300 0.015 0.000 1.117 204 R CA 0.970 57.054 56.100 -0.026 0.000 0.981 204 R CB -0.015 30.260 30.300 -0.041 0.000 0.870 204 R HN 0.389 nan 8.270 nan 0.000 0.451 205 Q N 0.466 120.268 119.800 0.004 0.000 2.482 205 Q HA -0.029 4.311 4.340 0.000 0.000 0.209 205 Q C -0.271 175.798 176.000 0.115 0.000 0.961 205 Q CA 0.088 55.913 55.803 0.038 0.000 0.945 205 Q CB 0.358 29.095 28.738 -0.001 0.000 1.012 205 Q HN 0.260 nan 8.270 nan 0.000 0.515 206 Q N 0.223 120.125 119.800 0.169 0.000 2.463 206 Q HA -0.197 4.143 4.340 0.000 0.000 0.299 206 Q C -0.900 175.283 176.000 0.306 0.000 1.353 206 Q CA 0.337 56.292 55.803 0.254 0.000 0.828 206 Q CB -1.888 26.954 28.738 0.174 0.000 1.157 206 Q HN 0.419 nan 8.270 nan 0.000 0.436 207 L N -0.064 121.391 121.223 0.387 0.000 2.360 207 L HA 0.432 4.772 4.340 0.000 0.000 0.271 207 L C 0.535 177.709 176.870 0.508 0.000 1.057 207 L CA -0.763 54.330 54.840 0.422 0.000 0.803 207 L CB 0.753 43.028 42.059 0.361 0.000 1.207 207 L HN -0.019 nan 8.230 nan 0.000 0.445 208 D N 1.620 122.240 120.400 0.367 0.000 2.467 208 D HA 0.278 4.918 4.640 0.000 0.000 0.220 208 D C -1.126 175.394 176.300 0.367 0.000 1.103 208 D CA -0.105 54.033 54.000 0.230 0.000 0.886 208 D CB 0.193 41.101 40.800 0.180 0.000 1.025 208 D HN 0.325 nan 8.370 nan 0.000 0.514 209 Y N 0.652 121.108 120.300 0.259 0.000 2.634 209 Y HA 0.858 5.408 4.550 0.000 0.000 0.340 209 Y C -0.412 175.656 175.900 0.280 0.000 1.058 209 Y CA -1.394 56.882 58.100 0.294 0.000 1.081 209 Y CB 1.348 39.945 38.460 0.229 0.000 1.295 209 Y HN 0.210 nan 8.280 nan 0.000 0.487 210 G N 1.732 110.786 108.800 0.424 0.000 2.719 210 G HA2 0.592 4.552 3.960 0.000 0.000 0.298 210 G HA3 0.592 4.552 3.960 0.000 0.000 0.298 210 G C -2.036 172.960 174.900 0.159 0.000 1.411 210 G CA -0.933 44.291 45.100 0.207 0.000 0.991 210 G HN 0.539 nan 8.290 nan 0.000 0.509 211 I N 1.381 121.960 120.570 0.015 0.000 2.336 211 I HA 0.374 4.544 4.170 0.000 0.000 0.292 211 I C -1.046 174.901 176.117 -0.284 0.000 0.991 211 I CA -1.245 60.075 61.300 0.032 0.000 1.227 211 I CB 0.837 38.959 38.000 0.203 0.000 1.366 211 I HN 0.381 nan 8.210 nan 0.000 0.466 212 Y N 4.870 125.197 120.300 0.044 0.000 2.332 212 Y HA 0.409 4.960 4.550 0.000 0.000 0.326 212 Y C 0.040 175.934 175.900 -0.009 0.000 0.978 212 Y CA -0.845 57.279 58.100 0.039 0.000 1.205 212 Y CB 1.958 40.427 38.460 0.015 0.000 1.131 212 Y HN 0.189 nan 8.280 nan 0.000 0.462 213 V N 5.761 125.747 119.914 0.119 0.000 2.348 213 V HA 0.256 4.376 4.120 0.000 0.000 0.270 213 V C -0.125 176.022 176.094 0.087 0.000 1.037 213 V CA -0.608 61.684 62.300 -0.012 0.000 0.872 213 V CB 0.594 32.299 31.823 -0.197 0.000 1.002 213 V HN 0.504 nan 8.190 nan 0.000 0.464 214 I N 4.575 125.224 120.570 0.132 0.000 2.269 214 I HA 0.242 4.412 4.170 0.000 0.000 0.293 214 I C 0.372 176.631 176.117 0.237 0.000 1.106 214 I CA -0.197 61.194 61.300 0.151 0.000 1.248 214 I CB 0.141 38.205 38.000 0.107 0.000 1.444 214 I HN 0.544 nan 8.210 nan 0.000 0.497 215 N N 5.507 124.361 118.700 0.256 0.000 2.408 215 N HA 0.045 4.785 4.740 0.000 0.000 0.257 215 N C -0.076 175.588 175.510 0.257 0.000 1.064 215 N CA -0.145 53.132 53.050 0.378 0.000 0.952 215 N CB 0.781 39.496 38.487 0.380 0.000 1.093 215 N HN 0.502 nan 8.380 nan 0.000 0.490 216 Q N 3.048 123.004 119.800 0.261 0.000 2.286 216 Q HA 0.336 4.676 4.340 0.000 0.000 0.265 216 Q C -0.513 175.597 176.000 0.183 0.000 1.080 216 Q CA -0.671 55.236 55.803 0.174 0.000 0.906 216 Q CB 0.403 29.230 28.738 0.147 0.000 1.227 216 Q HN 0.720 nan 8.270 nan 0.000 0.409 217 A N 3.770 126.682 122.820 0.153 0.000 2.445 217 A HA 0.594 4.914 4.320 0.000 0.000 0.242 217 A C 0.674 178.336 177.584 0.131 0.000 1.075 217 A CA 0.632 52.752 52.037 0.139 0.000 0.777 217 A CB -0.100 18.974 19.000 0.123 0.000 1.013 217 A HN 1.195 nan 8.150 nan 0.000 0.493 218 G N 0.949 109.818 108.800 0.115 0.000 2.728 218 G HA2 -0.053 3.907 3.960 0.000 0.000 0.294 218 G HA3 -0.053 3.907 3.960 0.000 0.000 0.294 218 G C -0.437 174.526 174.900 0.105 0.000 1.342 218 G CA 0.064 45.224 45.100 0.101 0.000 0.866 218 G HN 0.855 nan 8.290 nan 0.000 0.534 219 D N 0.472 120.926 120.400 0.090 0.000 2.650 219 D HA 0.248 4.888 4.640 0.000 0.000 0.265 219 D C 1.314 177.669 176.300 0.091 0.000 1.339 219 D CA 0.773 54.824 54.000 0.086 0.000 0.816 219 D CB 0.478 41.313 40.800 0.059 0.000 1.091 219 D HN 0.805 nan 8.370 nan 0.000 0.483 220 T N -1.926 112.692 114.554 0.106 0.000 2.849 220 T HA 0.397 4.747 4.350 0.000 0.000 0.276 220 T C 0.799 175.599 174.700 0.166 0.000 0.971 220 T CA -0.776 61.382 62.100 0.097 0.000 0.949 220 T CB 1.548 70.447 68.868 0.052 0.000 1.093 220 T HN 0.021 nan 8.240 nan 0.000 0.545 221 I N 1.337 122.004 120.570 0.163 0.000 2.906 221 I HA 0.079 4.249 4.170 0.000 0.000 0.301 221 I C -0.060 176.314 176.117 0.429 0.000 1.221 221 I CA -0.277 61.187 61.300 0.273 0.000 1.435 221 I CB -0.062 38.082 38.000 0.240 0.000 1.345 221 I HN 0.560 nan 8.210 nan 0.000 0.558 222 F N 8.550 128.642 119.950 0.236 0.000 2.563 222 F HA 0.109 4.636 4.527 0.000 0.000 0.363 222 F C 0.542 176.466 175.800 0.207 0.000 1.123 222 F CA 0.267 58.387 58.000 0.200 0.000 1.307 222 F CB 0.260 39.340 39.000 0.133 0.000 1.115 222 F HN 0.508 nan 8.300 nan 0.000 0.592 223 N N 5.379 123.776 118.700 -0.505 0.000 2.727 223 N HA 0.135 4.875 4.740 0.000 0.000 0.252 223 N C 0.839 175.982 175.510 -0.613 0.000 1.283 223 N CA -0.327 52.433 53.050 -0.484 0.000 0.782 223 N CB 0.431 38.487 38.487 -0.718 0.000 1.199 223 N HN 0.864 nan 8.380 nan 0.000 0.520 224 R N 2.114 122.381 120.500 -0.388 0.000 2.094 224 R HA -0.164 4.176 4.340 0.000 0.000 0.239 224 R C 1.563 177.771 176.300 -0.154 0.000 1.137 224 R CA 2.344 58.337 56.100 -0.177 0.000 0.943 224 R CB -0.091 30.281 30.300 0.120 0.000 0.850 224 R HN 0.457 nan 8.270 nan 0.000 0.433 225 A N 0.679 123.396 122.820 -0.172 0.000 1.972 225 A HA -0.180 4.140 4.320 0.000 0.000 0.219 225 A C 2.090 179.638 177.584 -0.060 0.000 1.169 225 A CA 1.615 53.583 52.037 -0.115 0.000 0.635 225 A CB -0.428 18.459 19.000 -0.188 0.000 0.810 225 A HN 0.427 nan 8.150 nan 0.000 0.446 226 K N -0.338 119.952 120.400 -0.183 0.000 2.103 226 K HA 0.031 4.351 4.320 0.000 0.000 0.204 226 K C 1.772 178.290 176.600 -0.136 0.000 1.052 226 K CA 0.915 57.102 56.287 -0.166 0.000 0.945 226 K CB -0.257 32.078 32.500 -0.275 0.000 0.722 226 K HN 0.490 nan 8.250 nan 0.000 0.443 227 L N 0.955 122.078 121.223 -0.165 0.000 2.083 227 L HA -0.191 4.149 4.340 0.000 0.000 0.209 227 L C 2.237 179.102 176.870 -0.009 0.000 1.083 227 L CA 0.924 55.696 54.840 -0.113 0.000 0.752 227 L CB -0.381 41.599 42.059 -0.132 0.000 0.899 227 L HN 0.218 nan 8.230 nan 0.000 0.433 228 L N -0.565 120.697 121.223 0.066 0.000 2.056 228 L HA -0.186 4.154 4.340 0.000 0.000 0.207 228 L C 2.376 179.331 176.870 0.141 0.000 1.078 228 L CA 0.965 55.931 54.840 0.210 0.000 0.749 228 L CB -0.695 41.533 42.059 0.282 0.000 0.901 228 L HN 0.346 nan 8.230 nan 0.000 0.433 229 N N 0.047 118.780 118.700 0.054 0.000 2.104 229 N HA -0.149 4.591 4.740 0.000 0.000 0.190 229 N C 1.913 177.420 175.510 -0.005 0.000 1.024 229 N CA 1.193 54.264 53.050 0.035 0.000 0.853 229 N CB -0.455 38.043 38.487 0.018 0.000 1.008 229 N HN 0.087 nan 8.380 nan 0.000 0.424 230 V N 0.898 120.716 119.914 -0.159 0.000 2.332 230 V HA -0.193 3.927 4.120 0.000 0.000 0.248 230 V C 2.440 178.424 176.094 -0.184 0.000 1.055 230 V CA 2.075 64.132 62.300 -0.405 0.000 1.038 230 V CB -1.273 30.205 31.823 -0.574 0.000 0.651 230 V HN 0.357 nan 8.190 nan 0.000 0.450 231 G N -0.836 107.927 108.800 -0.061 0.000 2.446 231 G HA2 -0.344 3.616 3.960 0.000 0.000 0.217 231 G HA3 -0.344 3.616 3.960 0.000 0.000 0.217 231 G C 1.561 176.407 174.900 -0.089 0.000 1.168 231 G CA 1.147 46.227 45.100 -0.033 0.000 0.771 231 G HN 0.503 nan 8.290 nan 0.000 0.551 232 F N 1.236 121.043 119.950 -0.237 0.000 2.069 232 F HA -0.126 4.401 4.527 0.000 0.000 0.298 232 F C 2.982 178.593 175.800 -0.315 0.000 1.113 232 F CA 2.270 59.958 58.000 -0.519 0.000 1.214 232 F CB -0.210 38.188 39.000 -1.004 0.000 0.978 232 F HN 0.130 nan 8.300 nan 0.000 0.474 233 Q N 0.043 119.822 119.800 -0.036 0.000 2.050 233 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 233 Q C 2.139 178.096 176.000 -0.071 0.000 0.980 233 Q CA 1.719 57.508 55.803 -0.023 0.000 0.840 233 Q CB -0.374 28.480 28.738 0.193 0.000 0.898 233 Q HN 0.502 nan 8.270 nan 0.000 0.424 234 E N 0.364 120.526 120.200 -0.063 0.000 2.106 234 E HA -0.093 4.257 4.350 0.000 0.000 0.192 234 E C 1.858 178.374 176.600 -0.139 0.000 0.984 234 E CA 0.922 57.296 56.400 -0.045 0.000 0.806 234 E CB -0.159 29.532 29.700 -0.016 0.000 0.750 234 E HN 0.305 nan 8.360 nan 0.000 0.458 235 A N 1.162 123.776 122.820 -0.342 0.000 1.930 235 A HA -0.094 4.227 4.320 0.000 0.000 0.217 235 A C 2.305 179.898 177.584 0.014 0.000 1.175 235 A CA 0.803 52.544 52.037 -0.494 0.000 0.627 235 A CB -0.644 17.857 19.000 -0.832 0.000 0.815 235 A HN 0.183 nan 8.150 nan 0.000 0.443 236 L N -0.866 120.328 121.223 -0.048 0.000 2.353 236 L HA -0.150 4.190 4.340 0.000 0.000 0.220 236 L C 2.231 179.108 176.870 0.013 0.000 1.133 236 L CA 1.130 55.967 54.840 -0.005 0.000 0.798 236 L CB -0.249 41.693 42.059 -0.195 0.000 0.922 236 L HN 0.374 nan 8.230 nan 0.000 0.445 237 K N -0.638 119.775 120.400 0.022 0.000 2.296 237 K HA -0.082 4.238 4.320 0.000 0.000 0.200 237 K C 1.195 177.842 176.600 0.078 0.000 1.048 237 K CA 0.649 56.962 56.287 0.043 0.000 0.966 237 K CB 0.119 32.649 32.500 0.049 0.000 0.754 237 K HN 0.211 nan 8.250 nan 0.000 0.466 238 D N -0.934 119.549 120.400 0.138 0.000 2.201 238 D HA -0.008 4.632 4.640 0.000 0.000 0.209 238 D C -0.261 176.144 176.300 0.175 0.000 0.961 238 D CA 1.001 55.112 54.000 0.185 0.000 0.861 238 D CB 0.339 41.344 40.800 0.342 0.000 0.997 238 D HN -0.010 nan 8.370 nan 0.000 0.486 239 Y N -0.336 119.902 120.300 -0.102 0.000 2.624 239 Y HA 0.192 4.742 4.550 0.000 0.000 0.334 239 Y C -1.430 174.264 175.900 -0.343 0.000 1.155 239 Y CA -1.451 56.451 58.100 -0.330 0.000 1.046 239 Y CB 1.483 39.535 38.460 -0.681 0.000 1.316 239 Y HN -0.319 nan 8.280 nan 0.000 0.457 240 D N 2.289 122.200 120.400 -0.815 0.000 2.885 240 D HA 0.098 4.739 4.640 0.000 0.000 0.234 240 D C -0.992 174.985 176.300 -0.539 0.000 1.129 240 D CA 0.346 54.004 54.000 -0.570 0.000 0.991 240 D CB -1.026 39.469 40.800 -0.507 0.000 1.137 240 D HN 0.350 nan 8.370 nan 0.000 0.459 241 Y N -0.182 119.978 120.300 -0.234 0.000 2.497 241 Y HA 0.110 4.660 4.550 0.000 0.000 0.334 241 Y C 2.125 177.895 175.900 -0.217 0.000 1.199 241 Y CA 0.244 58.205 58.100 -0.230 0.000 1.425 241 Y CB 1.048 39.272 38.460 -0.393 0.000 1.291 241 Y HN 0.199 nan 8.280 nan 0.000 0.562 242 T N -2.402 112.138 114.554 -0.024 0.000 3.091 242 T HA 0.232 4.582 4.350 0.000 0.000 0.277 242 T C -0.297 174.445 174.700 0.070 0.000 0.996 242 T CA -0.319 61.822 62.100 0.068 0.000 0.897 242 T CB -0.349 68.555 68.868 0.061 0.000 1.109 242 T HN 0.571 nan 8.240 nan 0.000 0.534 243 c N 1.154 119.629 118.600 -0.208 0.000 2.686 243 c HA 0.821 5.391 4.570 0.000 0.000 0.318 243 c C -2.146 171.579 174.090 -0.607 0.000 1.160 243 c CA -1.187 55.066 56.329 -0.127 0.000 1.396 243 c CB 0.233 42.750 42.510 0.011 0.000 1.924 243 c HN 0.473 nan 8.230 nan 0.000 0.471 244 F N 4.508 124.427 119.950 -0.051 0.000 2.536 244 F HA 0.580 5.107 4.527 0.000 0.000 0.322 244 F C 0.015 175.540 175.800 -0.459 0.000 1.144 244 F CA -0.749 57.044 58.000 -0.346 0.000 0.924 244 F CB 1.967 40.670 39.000 -0.495 0.000 1.181 244 F HN 0.329 nan 8.300 nan 0.000 0.438 245 V N 4.267 123.984 119.914 -0.329 0.000 2.370 245 V HA 0.362 4.482 4.120 0.000 0.000 0.283 245 V C -0.646 175.261 176.094 -0.311 0.000 1.023 245 V CA -0.770 61.410 62.300 -0.199 0.000 0.857 245 V CB 1.119 32.931 31.823 -0.019 0.000 0.985 245 V HN 0.487 nan 8.190 nan 0.000 0.443 246 F N 3.318 123.364 119.950 0.161 0.000 2.388 246 F HA 0.595 5.122 4.527 0.000 0.000 0.358 246 F C 0.521 176.382 175.800 0.101 0.000 1.122 246 F CA -0.140 57.956 58.000 0.160 0.000 1.056 246 F CB 1.828 40.964 39.000 0.226 0.000 1.155 246 F HN 0.432 nan 8.300 nan 0.000 0.461 247 S N 2.753 118.604 115.700 0.251 0.000 2.557 247 S HA 0.379 4.849 4.470 0.000 0.000 0.291 247 S C -0.916 173.794 174.600 0.182 0.000 1.116 247 S CA -0.979 57.364 58.200 0.239 0.000 0.992 247 S CB 0.749 64.188 63.200 0.399 0.000 1.028 247 S HN 0.478 nan 8.310 nan 0.000 0.484 248 D N 2.597 123.118 120.400 0.201 0.000 2.400 248 D HA 0.028 4.668 4.640 0.000 0.000 0.238 248 D C 1.304 177.695 176.300 0.151 0.000 1.157 248 D CA -0.097 54.011 54.000 0.181 0.000 0.889 248 D CB 1.280 42.211 40.800 0.218 0.000 1.199 248 D HN 0.321 nan 8.370 nan 0.000 0.436 249 V N 1.247 121.216 119.914 0.093 0.000 3.141 249 V HA -0.166 3.954 4.120 0.000 0.000 0.265 249 V C 0.671 176.884 176.094 0.199 0.000 1.126 249 V CA 1.504 63.823 62.300 0.031 0.000 1.141 249 V CB -0.320 31.574 31.823 0.117 0.000 0.743 249 V HN 0.502 nan 8.190 nan 0.000 0.492 250 D N -0.931 119.560 120.400 0.151 0.000 2.501 250 D HA 0.164 4.804 4.640 0.000 0.000 0.226 250 D C 0.063 176.346 176.300 -0.027 0.000 1.198 250 D CA -0.084 53.876 54.000 -0.067 0.000 0.830 250 D CB -0.276 40.341 40.800 -0.304 0.000 1.014 250 D HN 0.395 nan 8.370 nan 0.000 0.496 251 L N 0.989 122.345 121.223 0.221 0.000 2.305 251 L HA 0.458 4.798 4.340 0.000 0.000 0.284 251 L C -0.698 176.307 176.870 0.224 0.000 1.013 251 L CA -0.887 54.086 54.840 0.221 0.000 0.819 251 L CB 1.849 44.066 42.059 0.264 0.000 1.227 251 L HN -0.072 nan 8.230 nan 0.000 0.417 252 I N 4.989 125.639 120.570 0.134 0.000 2.436 252 I HA 0.410 4.580 4.170 0.000 0.000 0.289 252 I C -2.276 173.835 176.117 -0.010 0.000 1.010 252 I CA -2.367 58.949 61.300 0.026 0.000 1.098 252 I CB 1.862 39.888 38.000 0.044 0.000 1.266 252 I HN 0.289 nan 8.210 nan 0.000 0.434 253 P HA 0.325 nan 4.420 nan 0.000 0.279 253 P C 0.032 177.274 177.300 -0.097 0.000 1.239 253 P CA -0.408 62.686 63.100 -0.011 0.000 0.789 253 P CB 1.419 33.151 31.700 0.053 0.000 0.933 254 M N 0.488 120.048 119.600 -0.067 0.000 2.441 254 M HA 0.108 4.588 4.480 0.000 0.000 0.244 254 M C 0.658 176.899 176.300 -0.098 0.000 1.122 254 M CA 0.492 55.728 55.300 -0.106 0.000 1.041 254 M CB 0.042 32.597 32.600 -0.076 0.000 1.438 254 M HN 0.332 nan 8.290 nan 0.000 0.484 255 N N 1.232 119.890 118.700 -0.070 0.000 2.461 255 N HA 0.062 4.802 4.740 0.000 0.000 0.284 255 N C -0.728 174.763 175.510 -0.032 0.000 1.049 255 N CA -0.086 52.913 53.050 -0.085 0.000 0.889 255 N CB 1.365 39.798 38.487 -0.090 0.000 1.365 255 N HN 0.064 nan 8.380 nan 0.000 0.499 256 D N 1.794 122.176 120.400 -0.029 0.000 2.371 256 D HA -0.084 4.556 4.640 0.000 0.000 0.234 256 D C 0.447 176.861 176.300 0.190 0.000 1.049 256 D CA 0.804 54.825 54.000 0.035 0.000 0.907 256 D CB -0.075 40.724 40.800 -0.001 0.000 0.891 256 D HN 0.450 nan 8.370 nan 0.000 0.531 257 H N -0.457 118.620 119.070 0.012 0.000 2.548 257 H HA 0.170 4.726 4.556 0.000 0.000 0.265 257 H C 0.176 175.544 175.328 0.067 0.000 0.969 257 H CA -0.159 55.911 56.048 0.037 0.000 1.155 257 H CB -0.299 29.480 29.762 0.029 0.000 1.394 257 H HN 0.074 nan 8.280 nan 0.000 0.570 258 N N 1.709 120.525 118.700 0.194 0.000 2.448 258 N HA 0.157 4.897 4.740 0.000 0.000 0.250 258 N C -0.656 175.000 175.510 0.244 0.000 1.136 258 N CA -0.100 53.053 53.050 0.172 0.000 0.953 258 N CB 0.107 38.687 38.487 0.154 0.000 1.251 258 N HN 0.179 nan 8.380 nan 0.000 0.502 259 A N 3.886 126.844 122.820 0.230 0.000 2.491 259 A HA 0.067 4.387 4.320 0.000 0.000 0.261 259 A C -0.422 177.322 177.584 0.267 0.000 1.101 259 A CA 0.045 52.230 52.037 0.246 0.000 0.772 259 A CB -0.288 18.879 19.000 0.279 0.000 1.043 259 A HN 0.667 nan 8.150 nan 0.000 0.501 260 Y N 2.919 123.220 120.300 0.002 0.000 2.903 260 Y HA 0.339 4.889 4.550 0.000 0.000 0.387 260 Y C 0.822 176.709 175.900 -0.023 0.000 1.189 260 Y CA -0.129 57.969 58.100 -0.004 0.000 1.856 260 Y CB -0.384 38.038 38.460 -0.063 0.000 1.917 260 Y HN 0.869 nan 8.280 nan 0.000 0.448 261 R N -2.134 118.405 120.500 0.064 0.000 2.844 261 R HA 0.698 5.038 4.340 0.000 0.000 0.264 261 R C -1.444 174.896 176.300 0.066 0.000 1.077 261 R CA -0.822 55.254 56.100 -0.041 0.000 0.953 261 R CB -0.075 29.997 30.300 -0.380 0.000 1.272 261 R HN 0.036 nan 8.270 nan 0.000 0.447 262 c N 0.309 118.926 118.600 0.030 0.000 2.382 262 c HA 0.752 5.322 4.570 0.000 0.000 0.363 262 c C -0.385 173.699 174.090 -0.010 0.000 1.213 262 c CA -0.132 56.297 56.329 0.168 0.000 2.363 262 c CB -0.349 42.273 42.510 0.187 0.000 2.397 262 c HN 0.529 nan 8.230 nan 0.000 0.573 263 F N -0.058 119.960 119.950 0.114 0.000 2.679 263 F HA 0.374 4.901 4.527 0.000 0.000 0.341 263 F C 1.609 177.473 175.800 0.106 0.000 1.095 263 F CA -0.552 57.510 58.000 0.105 0.000 1.004 263 F CB 0.706 39.758 39.000 0.088 0.000 1.388 263 F HN 0.582 nan 8.300 nan 0.000 0.505 264 S N -0.949 114.920 115.700 0.282 0.000 2.442 264 S HA -0.027 4.443 4.470 0.000 0.000 0.236 264 S C 0.343 175.041 174.600 0.164 0.000 1.007 264 S CA 0.797 59.105 58.200 0.179 0.000 0.965 264 S CB -0.271 63.013 63.200 0.141 0.000 0.773 264 S HN 0.526 nan 8.310 nan 0.000 0.504 265 Q N 0.832 120.748 119.800 0.194 0.000 2.458 265 Q HA 0.553 4.893 4.340 0.000 0.000 0.282 265 Q C -3.105 173.003 176.000 0.180 0.000 1.106 265 Q CA -2.565 53.320 55.803 0.136 0.000 0.814 265 Q CB 1.260 30.048 28.738 0.082 0.000 1.425 265 Q HN 0.053 nan 8.270 nan 0.000 0.437 266 P HA 0.030 nan 4.420 nan 0.000 0.265 266 P C -0.564 176.897 177.300 0.268 0.000 1.187 266 P CA 0.178 63.415 63.100 0.228 0.000 0.766 266 P CB 0.470 32.225 31.700 0.092 0.000 0.820 267 R N 2.272 122.978 120.500 0.342 0.000 2.343 267 R HA 0.291 4.631 4.340 0.000 0.000 0.320 267 R C -0.787 175.673 176.300 0.266 0.000 0.956 267 R CA -0.439 55.791 56.100 0.215 0.000 0.836 267 R CB 0.250 30.624 30.300 0.123 0.000 1.151 267 R HN 0.543 nan 8.270 nan 0.000 0.450 268 H N 5.691 124.830 119.070 0.115 0.000 2.594 268 H HA 0.250 4.806 4.556 0.000 0.000 0.304 268 H C 0.359 175.619 175.328 -0.114 0.000 1.068 268 H CA -0.331 55.686 56.048 -0.052 0.000 1.308 268 H CB 0.968 30.780 29.762 0.082 0.000 1.409 268 H HN 0.672 nan 8.280 nan 0.000 0.460 269 I N 2.848 123.215 120.570 -0.338 0.000 2.729 269 I HA -0.118 4.052 4.170 0.000 0.000 0.256 269 I C 1.306 177.213 176.117 -0.349 0.000 1.115 269 I CA 0.331 61.429 61.300 -0.336 0.000 1.446 269 I CB 0.076 37.841 38.000 -0.391 0.000 1.176 269 I HN 0.481 nan 8.210 nan 0.000 0.446 270 S N 2.070 117.533 115.700 -0.394 0.000 4.183 270 S HA 0.127 4.597 4.470 0.000 0.000 0.195 270 S C 1.169 175.613 174.600 -0.260 0.000 1.421 270 S CA -0.357 57.726 58.200 -0.196 0.000 0.920 270 S CB -0.458 62.735 63.200 -0.011 0.000 1.525 270 S HN 0.305 nan 8.310 nan 0.000 0.447 271 V N -1.614 118.135 119.914 -0.274 0.000 2.719 271 V HA 0.447 4.567 4.120 0.000 0.000 0.252 271 V C 1.034 177.151 176.094 0.038 0.000 1.065 271 V CA 0.767 62.983 62.300 -0.140 0.000 1.086 271 V CB -0.838 30.919 31.823 -0.111 0.000 0.700 271 V HN 0.826 nan 8.190 nan 0.000 0.467 272 A N 0.883 123.734 122.820 0.053 0.000 3.105 272 A HA 0.750 5.070 4.320 0.000 0.000 0.336 272 A C -0.128 177.496 177.584 0.068 0.000 1.042 272 A CA -0.501 51.600 52.037 0.107 0.000 0.851 272 A CB -0.059 19.032 19.000 0.152 0.000 1.068 272 A HN 0.435 nan 8.150 nan 0.000 0.477 273 M N 1.327 120.940 119.600 0.022 0.000 2.235 273 M HA 0.152 4.632 4.480 0.000 0.000 0.351 273 M C 1.089 177.113 176.300 -0.460 0.000 1.178 273 M CA -0.445 54.775 55.300 -0.132 0.000 1.143 273 M CB 0.880 33.417 32.600 -0.104 0.000 1.530 273 M HN 0.712 nan 8.290 nan 0.000 0.461 274 D N 2.532 122.543 120.400 -0.647 0.000 2.123 274 D HA -0.247 4.393 4.640 0.000 0.000 0.196 274 D C 1.363 177.250 176.300 -0.689 0.000 0.992 274 D CA 1.753 55.073 54.000 -1.133 0.000 0.833 274 D CB -0.495 39.909 40.800 -0.660 0.000 0.954 274 D HN 0.717 nan 8.370 nan 0.000 0.455 275 K N -0.096 119.976 120.400 -0.546 0.000 2.442 275 K HA -0.083 4.237 4.320 0.000 0.000 0.198 275 K C 0.785 177.052 176.600 -0.555 0.000 1.044 275 K CA 0.726 56.671 56.287 -0.570 0.000 0.948 275 K CB -0.541 31.509 32.500 -0.751 0.000 0.762 275 K HN 0.262 nan 8.250 nan 0.000 0.472 276 F N 0.860 120.645 119.950 -0.275 0.000 2.772 276 F HA 0.308 4.835 4.527 0.000 0.000 0.302 276 F C 0.816 176.513 175.800 -0.172 0.000 1.136 276 F CA -0.371 57.502 58.000 -0.213 0.000 1.322 276 F CB 1.266 40.127 39.000 -0.231 0.000 0.967 276 F HN 0.245 nan 8.300 nan 0.000 0.513 277 G N 0.239 108.987 108.800 -0.085 0.000 2.221 277 G HA2 -0.363 3.597 3.960 0.000 0.000 0.265 277 G HA3 -0.363 3.597 3.960 0.000 0.000 0.265 277 G C 0.252 175.251 174.900 0.165 0.000 1.041 277 G CA -0.009 45.108 45.100 0.027 0.000 0.807 277 G HN 0.478 nan 8.290 nan 0.000 0.502 278 F N -1.540 118.438 119.950 0.046 0.000 3.074 278 F HA -0.188 4.339 4.527 0.000 0.000 0.287 278 F C 1.088 176.913 175.800 0.041 0.000 0.932 278 F CA 1.706 59.727 58.000 0.034 0.000 0.995 278 F CB -2.020 36.985 39.000 0.009 0.000 0.966 278 F HN 1.378 nan 8.300 nan 0.000 0.721 279 S N -2.091 113.696 115.700 0.146 0.000 2.636 279 S HA 0.774 5.244 4.470 0.000 0.000 0.268 279 S C -0.619 174.013 174.600 0.053 0.000 1.159 279 S CA -1.551 56.710 58.200 0.101 0.000 0.815 279 S CB 1.490 64.739 63.200 0.082 0.000 1.130 279 S HN 0.253 nan 8.310 nan 0.000 0.471 280 L N 2.126 123.355 121.223 0.010 0.000 2.416 280 L HA 0.320 4.660 4.340 0.000 0.000 0.272 280 L C -1.015 175.694 176.870 -0.270 0.000 1.161 280 L CA -1.666 53.117 54.840 -0.095 0.000 0.845 280 L CB 0.443 42.487 42.059 -0.025 0.000 1.119 280 L HN 0.641 nan 8.230 nan 0.000 0.464 281 P HA -0.112 nan 4.420 nan 0.000 0.223 281 P C -0.794 176.409 177.300 -0.161 0.000 1.151 281 P CA 1.274 64.010 63.100 -0.606 0.000 0.787 281 P CB 0.083 31.000 31.700 -1.305 0.000 0.788 282 Y N -6.800 113.336 120.300 -0.272 0.000 2.565 282 Y HA 0.366 4.916 4.550 0.000 0.000 0.330 282 Y C 0.772 176.611 175.900 -0.102 0.000 1.150 282 Y CA -1.157 56.848 58.100 -0.158 0.000 1.055 282 Y CB 0.239 38.602 38.460 -0.160 0.000 1.337 282 Y HN -0.371 nan 8.280 nan 0.000 0.457 283 V N 1.602 121.529 119.914 0.021 0.000 2.568 283 V HA -0.232 3.888 4.120 0.000 0.000 0.253 283 V C 1.228 177.243 176.094 -0.132 0.000 1.072 283 V CA 2.553 64.832 62.300 -0.035 0.000 1.084 283 V CB -0.281 31.543 31.823 0.002 0.000 0.676 283 V HN 0.950 nan 8.190 nan 0.000 0.469 284 Q N -1.370 118.305 119.800 -0.207 0.000 2.280 284 Q HA 0.070 4.410 4.340 0.000 0.000 0.201 284 Q C 0.018 175.572 176.000 -0.744 0.000 0.890 284 Q CA -0.372 55.010 55.803 -0.702 0.000 0.947 284 Q CB 0.261 28.438 28.738 -0.936 0.000 1.081 284 Q HN 0.749 nan 8.270 nan 0.000 0.502 285 Y N 0.119 119.904 120.300 -0.859 0.000 2.632 285 Y HA -0.078 4.472 4.550 0.000 0.000 0.329 285 Y C -0.066 175.449 175.900 -0.641 0.000 1.174 285 Y CA 0.106 57.603 58.100 -1.005 0.000 1.469 285 Y CB 0.233 37.929 38.460 -1.273 0.000 1.242 285 Y HN 0.050 nan 8.280 nan 0.000 0.540 286 F N 5.114 124.289 119.950 -1.292 0.000 2.817 286 F HA 0.483 5.010 4.527 0.000 0.000 0.319 286 F C 0.629 175.799 175.800 -1.050 0.000 1.136 286 F CA -0.383 56.871 58.000 -1.243 0.000 1.177 286 F CB -0.071 38.606 39.000 -0.539 0.000 1.088 286 F HN 0.615 nan 8.300 nan 0.000 0.520 287 G N -0.360 107.513 108.800 -1.545 0.000 2.543 287 G HA2 0.461 4.421 3.960 0.000 0.000 0.290 287 G HA3 0.461 4.421 3.960 0.000 0.000 0.290 287 G C 0.784 175.512 174.900 -0.287 0.000 1.310 287 G CA 0.127 44.782 45.100 -0.743 0.000 1.025 287 G HN 0.838 nan 8.290 nan 0.000 0.502 288 G N -1.917 106.884 108.800 0.000 0.000 4.951 288 G HA2 -0.154 3.807 3.960 0.000 0.000 0.295 288 G HA3 -0.154 3.807 3.960 0.000 0.000 0.295 288 G C -0.031 174.911 174.900 0.069 0.000 1.540 288 G CA 0.626 45.807 45.100 0.135 0.000 1.044 288 G HN 1.723 nan 8.290 nan 0.000 0.731 289 V N 1.586 121.498 119.914 -0.003 0.000 2.686 289 V HA 0.768 4.888 4.120 0.000 0.000 0.306 289 V C 0.085 176.084 176.094 -0.158 0.000 1.065 289 V CA 0.269 62.545 62.300 -0.040 0.000 0.894 289 V CB 1.593 33.388 31.823 -0.047 0.000 1.004 289 V HN 1.751 nan 8.190 nan 0.000 0.424 290 S N 2.672 118.300 115.700 -0.119 0.000 2.638 290 S HA 0.987 5.457 4.470 0.000 0.000 0.274 290 S C -0.808 173.846 174.600 0.090 0.000 1.157 290 S CA -0.382 57.732 58.200 -0.144 0.000 0.826 290 S CB 2.350 65.218 63.200 -0.553 0.000 1.139 290 S HN 1.720 nan 8.310 nan 0.000 0.474 291 A N 0.658 123.593 122.820 0.191 0.000 2.398 291 A HA 0.806 5.126 4.320 0.000 0.000 0.301 291 A C -1.732 176.098 177.584 0.410 0.000 1.041 291 A CA -0.571 51.619 52.037 0.255 0.000 0.711 291 A CB 0.960 20.056 19.000 0.160 0.000 1.240 291 A HN 0.710 nan 8.150 nan 0.000 0.420 292 L N 1.649 123.167 121.223 0.493 0.000 2.408 292 L HA 0.585 4.925 4.340 0.000 0.000 0.268 292 L C 0.844 178.000 176.870 0.477 0.000 0.986 292 L CA -0.123 55.029 54.840 0.520 0.000 0.820 292 L CB 2.145 44.614 42.059 0.683 0.000 1.303 292 L HN 0.851 nan 8.230 nan 0.000 0.411 293 S N 1.187 117.119 115.700 0.388 0.000 2.608 293 S HA 0.192 4.662 4.470 0.000 0.000 0.261 293 S C 1.097 175.983 174.600 0.476 0.000 1.314 293 S CA -0.290 58.130 58.200 0.367 0.000 0.992 293 S CB 0.758 64.115 63.200 0.262 0.000 0.935 293 S HN 0.707 nan 8.310 nan 0.000 0.564 294 K N -0.012 120.699 120.400 0.518 0.000 2.063 294 K HA -0.207 4.113 4.320 0.000 0.000 0.208 294 K C 2.239 179.071 176.600 0.386 0.000 1.048 294 K CA 1.608 58.247 56.287 0.586 0.000 0.928 294 K CB -0.321 32.502 32.500 0.537 0.000 0.713 294 K HN 0.633 nan 8.250 nan 0.000 0.442 295 Q N 1.061 121.027 119.800 0.276 0.000 2.084 295 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 295 Q C 1.862 177.958 176.000 0.161 0.000 0.978 295 Q CA 1.743 57.660 55.803 0.189 0.000 0.844 295 Q CB -0.023 28.800 28.738 0.142 0.000 0.898 295 Q HN 0.400 nan 8.270 nan 0.000 0.426 296 Q N -1.306 118.611 119.800 0.194 0.000 2.084 296 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 296 Q C 1.785 177.860 176.000 0.125 0.000 0.978 296 Q CA 1.509 57.405 55.803 0.155 0.000 0.844 296 Q CB -0.263 28.598 28.738 0.204 0.000 0.898 296 Q HN 0.404 nan 8.270 nan 0.000 0.426 297 F N 0.818 120.770 119.950 0.004 0.000 2.102 297 F HA -0.176 4.351 4.527 0.000 0.000 0.298 297 F C 1.704 177.326 175.800 -0.296 0.000 1.105 297 F CA 1.221 59.093 58.000 -0.213 0.000 1.239 297 F CB 0.010 38.751 39.000 -0.432 0.000 0.991 297 F HN -0.024 nan 8.300 nan 0.000 0.474 298 L N -0.836 120.379 121.223 -0.012 0.000 2.093 298 L HA -0.211 4.129 4.340 0.000 0.000 0.208 298 L C 2.312 179.120 176.870 -0.103 0.000 1.085 298 L CA 1.606 56.408 54.840 -0.062 0.000 0.755 298 L CB -1.127 40.986 42.059 0.090 0.000 0.904 298 L HN 0.097 nan 8.230 nan 0.000 0.435 299 T N 0.759 115.279 114.554 -0.056 0.000 2.759 299 T HA -0.147 4.203 4.350 0.000 0.000 0.269 299 T C 1.568 176.208 174.700 -0.101 0.000 1.042 299 T CA 1.538 63.606 62.100 -0.053 0.000 1.140 299 T CB -0.232 68.626 68.868 -0.017 0.000 0.864 299 T HN 0.480 nan 8.240 nan 0.000 0.455 300 I N -0.966 119.502 120.570 -0.170 0.000 3.861 300 I HA 0.385 4.555 4.170 0.000 0.000 0.329 300 I C 0.469 176.438 176.117 -0.247 0.000 1.321 300 I CA -0.210 60.982 61.300 -0.181 0.000 1.126 300 I CB -0.472 37.422 38.000 -0.177 0.000 1.018 300 I HN 0.027 nan 8.210 nan 0.000 0.407 301 N N 2.307 120.835 118.700 -0.286 0.000 2.758 301 N HA -0.148 4.592 4.740 0.000 0.000 0.248 301 N C 0.571 175.792 175.510 -0.482 0.000 1.076 301 N CA 0.994 53.869 53.050 -0.291 0.000 0.696 301 N CB -1.252 37.137 38.487 -0.163 0.000 0.979 301 N HN 1.028 nan 8.380 nan 0.000 0.550 302 G N -1.444 106.771 108.800 -0.974 0.000 2.601 302 G HA2 -0.271 3.689 3.960 0.000 0.000 0.261 302 G HA3 -0.271 3.689 3.960 0.000 0.000 0.261 302 G C -0.149 174.285 174.900 -0.776 0.000 1.289 302 G CA 0.176 44.274 45.100 -1.670 0.000 0.920 302 G HN 0.409 nan 8.290 nan 0.000 0.571 303 F N 2.338 121.938 119.950 -0.584 0.000 2.408 303 F HA 0.611 5.138 4.527 0.000 0.000 0.325 303 F C -1.241 174.420 175.800 -0.232 0.000 1.082 303 F CA -2.365 55.417 58.000 -0.362 0.000 1.032 303 F CB 0.783 39.596 39.000 -0.312 0.000 1.259 303 F HN 0.341 nan 8.300 nan 0.000 0.503 304 P HA 0.108 nan 4.420 nan 0.000 0.275 304 P C -0.334 176.985 177.300 0.030 0.000 1.228 304 P CA -0.079 63.055 63.100 0.057 0.000 0.786 304 P CB 1.085 32.891 31.700 0.175 0.000 0.927 305 N N 1.667 120.372 118.700 0.008 0.000 2.325 305 N HA -0.029 4.711 4.740 0.000 0.000 0.182 305 N C 0.487 175.881 175.510 -0.194 0.000 1.088 305 N CA 0.437 53.437 53.050 -0.084 0.000 0.879 305 N CB -0.173 38.301 38.487 -0.023 0.000 0.983 305 N HN 0.524 nan 8.380 nan 0.000 0.471 306 N N -0.363 118.290 118.700 -0.078 0.000 2.380 306 N HA -0.005 4.735 4.740 0.000 0.000 0.255 306 N C -1.049 174.308 175.510 -0.255 0.000 1.158 306 N CA -0.325 52.651 53.050 -0.122 0.000 0.878 306 N CB -0.796 37.714 38.487 0.039 0.000 1.138 306 N HN 0.025 nan 8.380 nan 0.000 0.509 307 Y N 0.579 120.659 120.300 -0.367 0.000 2.595 307 Y HA 0.359 4.909 4.550 0.000 0.000 0.336 307 Y C -0.619 175.097 175.900 -0.307 0.000 0.996 307 Y CA -0.983 56.985 58.100 -0.219 0.000 1.260 307 Y CB 0.212 38.556 38.460 -0.193 0.000 1.108 307 Y HN 0.063 nan 8.280 nan 0.000 0.509 308 W N 2.560 123.909 121.300 0.081 0.000 2.433 308 W HA 0.606 5.266 4.660 0.000 0.000 0.315 308 W C 0.519 177.120 176.519 0.136 0.000 1.087 308 W CA -0.280 57.120 57.345 0.092 0.000 1.205 308 W CB 1.385 30.880 29.460 0.059 0.000 1.288 308 W HN 0.838 nan 8.180 nan 0.000 0.504 309 G N 1.879 110.914 108.800 0.391 0.000 2.756 309 G HA2 -0.273 3.687 3.960 0.000 0.000 0.678 309 G HA3 -0.273 3.687 3.960 0.000 0.000 0.678 309 G C -1.109 174.001 174.900 0.350 0.000 1.349 309 G CA -1.106 44.215 45.100 0.367 0.000 0.847 309 G HN 0.763 nan 8.290 nan 0.000 0.548 310 W N 1.099 122.512 121.300 0.187 0.000 2.193 310 W HA 0.488 5.148 4.660 0.000 0.000 0.338 310 W C 0.886 177.479 176.519 0.124 0.000 1.310 310 W CA 2.185 59.622 57.345 0.154 0.000 1.243 310 W CB 0.444 29.981 29.460 0.128 0.000 1.165 310 W HN 2.378 nan 8.180 nan 0.000 0.566 311 G N 3.116 111.378 108.800 -0.896 0.000 2.788 311 G HA2 0.388 4.348 3.960 0.000 0.000 0.686 311 G HA3 0.388 4.348 3.960 0.000 0.000 0.686 311 G C 0.507 175.155 174.900 -0.422 0.000 1.147 311 G CA 0.015 44.538 45.100 -0.962 0.000 0.755 311 G HN 2.080 nan 8.290 nan 0.000 0.634 312 G N 0.798 109.321 108.800 -0.462 0.000 2.328 312 G HA2 -0.243 3.717 3.960 0.000 0.000 0.256 312 G HA3 -0.243 3.717 3.960 0.000 0.000 0.256 312 G C 1.451 176.037 174.900 -0.524 0.000 1.014 312 G CA 1.598 46.509 45.100 -0.315 0.000 0.620 312 G HN 2.251 nan 8.290 nan 0.000 0.530 313 E N 2.000 121.781 120.200 -0.698 0.000 2.153 313 E HA -0.163 4.187 4.350 0.000 0.000 0.194 313 E C 1.811 178.005 176.600 -0.677 0.000 0.988 313 E CA 2.043 57.813 56.400 -1.049 0.000 0.811 313 E CB -0.641 28.635 29.700 -0.706 0.000 0.746 313 E HN 0.594 nan 8.360 nan 0.000 0.466 314 D N 1.278 121.392 120.400 -0.478 0.000 2.149 314 D HA -0.179 4.461 4.640 0.000 0.000 0.201 314 D C 1.330 177.490 176.300 -0.234 0.000 0.972 314 D CA 0.981 54.766 54.000 -0.358 0.000 0.835 314 D CB -0.531 40.077 40.800 -0.320 0.000 0.966 314 D HN 0.136 nan 8.370 nan 0.000 0.476 315 D N 0.886 121.156 120.400 -0.217 0.000 2.144 315 D HA -0.154 4.486 4.640 0.000 0.000 0.200 315 D C 1.703 177.948 176.300 -0.091 0.000 0.978 315 D CA 0.838 54.777 54.000 -0.100 0.000 0.833 315 D CB -0.252 40.495 40.800 -0.089 0.000 0.961 315 D HN 0.345 nan 8.370 nan 0.000 0.470 316 D N 0.909 121.168 120.400 -0.235 0.000 2.097 316 D HA -0.132 4.508 4.640 0.000 0.000 0.195 316 D C 2.332 178.523 176.300 -0.183 0.000 0.989 316 D CA 0.596 54.480 54.000 -0.193 0.000 0.827 316 D CB 0.031 40.593 40.800 -0.396 0.000 0.966 316 D HN 0.177 nan 8.370 nan 0.000 0.456 317 I N 0.292 120.696 120.570 -0.277 0.000 2.208 317 I HA -0.263 3.907 4.170 0.000 0.000 0.245 317 I C 2.437 178.396 176.117 -0.263 0.000 1.097 317 I CA 0.806 61.941 61.300 -0.275 0.000 1.363 317 I CB -0.416 37.321 38.000 -0.439 0.000 1.051 317 I HN 0.035 nan 8.210 nan 0.000 0.413 318 F N 2.359 122.082 119.950 -0.378 0.000 2.095 318 F HA -0.286 4.241 4.527 0.000 0.000 0.298 318 F C 2.353 177.900 175.800 -0.422 0.000 1.104 318 F CA 1.856 59.561 58.000 -0.492 0.000 1.232 318 F CB -0.448 38.330 39.000 -0.371 0.000 0.987 318 F HN 0.082 nan 8.300 nan 0.000 0.475 319 N N 0.793 119.335 118.700 -0.263 0.000 2.104 319 N HA -0.184 4.556 4.740 0.000 0.000 0.190 319 N C 1.937 177.132 175.510 -0.525 0.000 1.024 319 N CA 1.636 54.377 53.050 -0.514 0.000 0.853 319 N CB -0.530 37.834 38.487 -0.204 0.000 1.008 319 N HN 0.403 nan 8.380 nan 0.000 0.424 320 R N 0.560 120.928 120.500 -0.221 0.000 2.083 320 R HA -0.039 4.302 4.340 0.000 0.000 0.237 320 R C 2.357 178.538 176.300 -0.198 0.000 1.137 320 R CA 0.952 56.999 56.100 -0.089 0.000 0.951 320 R CB -0.557 29.689 30.300 -0.090 0.000 0.851 320 R HN 0.223 nan 8.270 nan 0.000 0.434 321 L N 0.124 121.130 121.223 -0.361 0.000 2.017 321 L HA -0.186 4.154 4.340 0.000 0.000 0.208 321 L C 2.464 179.086 176.870 -0.413 0.000 1.073 321 L CA 1.084 55.696 54.840 -0.379 0.000 0.745 321 L CB -0.502 41.245 42.059 -0.520 0.000 0.894 321 L HN 0.031 nan 8.230 nan 0.000 0.432 322 V N -0.702 118.820 119.914 -0.654 0.000 2.343 322 V HA -0.279 3.841 4.120 0.000 0.000 0.247 322 V C 2.177 178.081 176.094 -0.318 0.000 1.051 322 V CA 1.800 63.749 62.300 -0.586 0.000 1.036 322 V CB -0.581 30.737 31.823 -0.843 0.000 0.654 322 V HN 0.301 nan 8.190 nan 0.000 0.451 323 F N -0.589 119.231 119.950 -0.216 0.000 2.408 323 F HA -0.067 4.460 4.527 0.000 0.000 0.300 323 F C 2.154 177.883 175.800 -0.118 0.000 1.090 323 F CA 0.503 58.421 58.000 -0.138 0.000 1.427 323 F CB 0.068 38.999 39.000 -0.115 0.000 1.070 323 F HN 0.015 nan 8.300 nan 0.000 0.549 324 R N 0.369 120.882 120.500 0.021 0.000 2.466 324 R HA 0.200 4.540 4.340 0.000 0.000 0.279 324 R C 1.167 177.446 176.300 -0.035 0.000 0.976 324 R CA 0.539 56.633 56.100 -0.011 0.000 1.081 324 R CB -0.168 30.111 30.300 -0.035 0.000 1.215 324 R HN 0.307 nan 8.270 nan 0.000 0.546 325 G N 1.112 109.884 108.800 -0.048 0.000 2.148 325 G HA2 -0.298 3.662 3.960 0.000 0.000 0.254 325 G HA3 -0.298 3.662 3.960 0.000 0.000 0.254 325 G C 0.203 175.060 174.900 -0.072 0.000 0.981 325 G CA 0.388 45.458 45.100 -0.050 0.000 0.670 325 G HN 0.251 nan 8.290 nan 0.000 0.528 326 M N 0.433 119.962 119.600 -0.119 0.000 2.613 326 M HA 0.648 5.128 4.480 0.000 0.000 0.301 326 M C 0.679 176.875 176.300 -0.172 0.000 1.205 326 M CA -0.219 55.010 55.300 -0.119 0.000 0.950 326 M CB 2.040 34.571 32.600 -0.116 0.000 1.585 326 M HN 0.538 nan 8.290 nan 0.000 0.490 327 S N 0.375 116.001 115.700 -0.124 0.000 2.632 327 S HA 0.696 5.166 4.470 0.000 0.000 0.289 327 S C -0.850 173.698 174.600 -0.087 0.000 1.115 327 S CA -1.033 57.095 58.200 -0.120 0.000 0.889 327 S CB 1.273 64.442 63.200 -0.052 0.000 1.116 327 S HN 0.480 nan 8.310 nan 0.000 0.486 328 I N 2.506 123.046 120.570 -0.050 0.000 2.371 328 I HA 0.392 4.562 4.170 0.000 0.000 0.290 328 I C 0.730 176.882 176.117 0.059 0.000 1.028 328 I CA -0.111 61.203 61.300 0.023 0.000 1.345 328 I CB 0.898 38.959 38.000 0.101 0.000 1.407 328 I HN 0.819 nan 8.210 nan 0.000 0.501 329 S N 7.822 123.557 115.700 0.057 0.000 2.554 329 S HA 0.657 5.127 4.470 0.000 0.000 0.278 329 S C -0.231 174.342 174.600 -0.045 0.000 1.242 329 S CA -0.532 57.655 58.200 -0.021 0.000 1.051 329 S CB 0.919 64.068 63.200 -0.085 0.000 0.986 329 S HN 0.629 nan 8.310 nan 0.000 0.502 330 R N 2.723 123.173 120.500 -0.083 0.000 2.668 330 R HA 0.500 4.840 4.340 0.000 0.000 0.272 330 R C -2.639 173.591 176.300 -0.116 0.000 1.019 330 R CA -1.658 54.393 56.100 -0.081 0.000 0.894 330 R CB 1.844 32.156 30.300 0.018 0.000 1.228 330 R HN 0.533 nan 8.270 nan 0.000 0.460 331 P HA 0.093 nan 4.420 nan 0.000 0.277 331 P C -1.103 176.181 177.300 -0.027 0.000 1.271 331 P CA -0.573 62.483 63.100 -0.073 0.000 0.795 331 P CB 0.466 32.133 31.700 -0.054 0.000 1.101 332 N N -1.107 117.593 118.700 0.000 0.000 2.399 332 N HA 0.184 4.924 4.740 0.000 0.000 0.250 332 N C 1.211 176.730 175.510 0.015 0.000 1.272 332 N CA -0.068 52.989 53.050 0.011 0.000 0.928 332 N CB -0.318 38.181 38.487 0.019 0.000 1.158 332 N HN 0.387 nan 8.380 nan 0.000 0.463 333 A N 0.572 123.406 122.820 0.023 0.000 1.917 333 A HA -0.166 4.154 4.320 0.000 0.000 0.219 333 A C 2.014 179.621 177.584 0.037 0.000 1.182 333 A CA 1.958 54.018 52.037 0.038 0.000 0.633 333 A CB -1.154 17.875 19.000 0.047 0.000 0.819 333 A HN 0.511 nan 8.150 nan 0.000 0.448 334 V N -0.712 119.212 119.914 0.018 0.000 2.270 334 V HA -0.208 3.912 4.120 0.000 0.000 0.245 334 V C 2.546 178.640 176.094 0.001 0.000 1.043 334 V CA 1.927 64.227 62.300 -0.000 0.000 1.014 334 V CB -0.751 31.061 31.823 -0.018 0.000 0.645 334 V HN 0.367 nan 8.190 nan 0.000 0.447 335 V N 0.913 120.833 119.914 0.010 0.000 2.490 335 V HA -0.138 3.982 4.120 0.000 0.000 0.250 335 V C 2.333 178.442 176.094 0.026 0.000 1.061 335 V CA 1.998 64.310 62.300 0.019 0.000 1.064 335 V CB -1.069 30.790 31.823 0.060 0.000 0.670 335 V HN 0.631 nan 8.190 nan 0.000 0.461 336 G N -0.612 108.200 108.800 0.021 0.000 3.124 336 G HA2 -0.022 3.938 3.960 0.000 0.000 0.212 336 G HA3 -0.022 3.938 3.960 0.000 0.000 0.212 336 G C 0.623 175.545 174.900 0.037 0.000 1.181 336 G CA 0.091 45.198 45.100 0.012 0.000 0.803 336 G HN 0.442 nan 8.290 nan 0.000 0.529 337 T N 1.715 116.305 114.554 0.059 0.000 2.871 337 T HA 0.350 4.700 4.350 0.000 0.000 0.296 337 T C 0.080 174.828 174.700 0.080 0.000 0.998 337 T CA 0.715 62.882 62.100 0.111 0.000 1.162 337 T CB 0.825 69.762 68.868 0.114 0.000 0.947 337 T HN 0.041 nan 8.240 nan 0.000 0.536 338 T N 4.840 119.443 114.554 0.082 0.000 2.886 338 T HA 0.432 4.782 4.350 0.000 0.000 0.292 338 T C -0.119 174.602 174.700 0.035 0.000 1.012 338 T CA -0.871 61.262 62.100 0.054 0.000 0.982 338 T CB 1.535 70.440 68.868 0.062 0.000 1.018 338 T HN 0.379 nan 8.240 nan 0.000 0.451 339 R N 1.884 122.415 120.500 0.052 0.000 2.368 339 R HA 0.338 4.678 4.340 0.000 0.000 0.302 339 R C -0.455 175.929 176.300 0.141 0.000 1.002 339 R CA -0.757 55.395 56.100 0.087 0.000 0.929 339 R CB 0.974 31.332 30.300 0.097 0.000 1.073 339 R HN 0.636 nan 8.270 nan 0.000 0.464 340 H N 4.684 123.743 119.070 -0.018 0.000 2.511 340 H HA 0.232 4.788 4.556 0.000 0.000 0.328 340 H C -0.322 174.919 175.328 -0.144 0.000 1.044 340 H CA -0.656 55.339 56.048 -0.088 0.000 1.212 340 H CB 0.830 30.492 29.762 -0.166 0.000 1.428 340 H HN 0.529 nan 8.280 nan 0.000 0.483 341 I N 5.268 125.346 120.570 -0.819 0.000 2.576 341 I HA -0.052 4.119 4.170 0.000 0.000 0.288 341 I C 0.860 176.594 176.117 -0.638 0.000 1.126 341 I CA 0.035 60.784 61.300 -0.918 0.000 1.362 341 I CB -0.128 37.070 38.000 -1.337 0.000 1.419 341 I HN 0.310 nan 8.210 nan 0.000 0.533 342 R N 6.355 126.698 120.500 -0.261 0.000 2.538 342 R HA 0.083 4.423 4.340 0.000 0.000 0.282 342 R C -0.618 175.660 176.300 -0.037 0.000 1.009 342 R CA 0.576 56.606 56.100 -0.116 0.000 1.063 342 R CB 0.004 30.279 30.300 -0.042 0.000 0.945 342 R HN 0.746 nan 8.270 nan 0.000 0.414 343 H N -0.984 118.109 119.070 0.038 0.000 3.014 343 H HA 0.506 5.062 4.556 0.000 0.000 0.337 343 H C -1.102 174.254 175.328 0.047 0.000 1.320 343 H CA -0.705 55.387 56.048 0.073 0.000 1.128 343 H CB 0.515 30.382 29.762 0.175 0.000 1.862 343 H HN 0.541 nan 8.280 nan 0.000 0.536 344 S N 0.488 116.309 115.700 0.201 0.000 2.669 344 S HA 0.456 4.926 4.470 0.000 0.000 0.270 344 S C 0.082 174.797 174.600 0.191 0.000 1.225 344 S CA -1.217 57.050 58.200 0.111 0.000 0.991 344 S CB 0.831 64.062 63.200 0.052 0.000 0.987 344 S HN 0.704 nan 8.310 nan 0.000 0.552 345 R N 0.981 121.526 120.500 0.074 0.000 2.570 345 R HA 0.178 4.518 4.340 0.000 0.000 0.277 345 R C -0.735 175.575 176.300 0.016 0.000 1.039 345 R CA 0.168 56.296 56.100 0.047 0.000 1.065 345 R CB -0.179 30.111 30.300 -0.016 0.000 0.964 345 R HN 0.657 nan 8.270 nan 0.000 0.428 346 D N 1.839 122.228 120.400 -0.017 0.000 2.283 346 D HA 0.119 4.759 4.640 0.000 0.000 0.248 346 D C -0.165 176.112 176.300 -0.037 0.000 1.072 346 D CA -0.322 53.632 54.000 -0.075 0.000 0.929 346 D CB 0.848 41.543 40.800 -0.175 0.000 1.182 346 D HN 0.020 nan 8.370 nan 0.000 0.433 347 K N 1.542 121.922 120.400 -0.034 0.000 2.107 347 K HA 0.242 4.562 4.320 0.000 0.000 0.251 347 K C 0.250 176.863 176.600 0.022 0.000 1.012 347 K CA -0.545 55.743 56.287 0.001 0.000 0.920 347 K CB 0.520 33.020 32.500 0.001 0.000 1.033 347 K HN 0.372 nan 8.250 nan 0.000 0.478 348 K N 0.206 120.642 120.400 0.060 0.000 3.281 348 K HA -0.205 4.115 4.320 0.000 0.000 0.295 348 K C -0.296 176.409 176.600 0.175 0.000 1.233 348 K CA 0.783 57.136 56.287 0.111 0.000 0.866 348 K CB -1.666 30.902 32.500 0.113 0.000 1.265 348 K HN 0.791 nan 8.250 nan 0.000 0.482 349 N N 0.880 119.674 118.700 0.157 0.000 2.595 349 N HA 0.035 4.775 4.740 0.000 0.000 0.291 349 N C -0.891 174.765 175.510 0.243 0.000 1.706 349 N CA -0.173 53.019 53.050 0.238 0.000 0.867 349 N CB 0.623 39.216 38.487 0.176 0.000 1.414 349 N HN -0.003 nan 8.380 nan 0.000 0.492 350 E N 0.676 120.994 120.200 0.197 0.000 2.398 350 E HA 0.199 4.549 4.350 0.000 0.000 0.263 350 E C -2.252 174.503 176.600 0.258 0.000 1.046 350 E CA -1.659 54.844 56.400 0.171 0.000 0.908 350 E CB 0.067 29.840 29.700 0.121 0.000 0.963 350 E HN 0.274 nan 8.360 nan 0.000 0.431 351 P HA -0.097 nan 4.420 nan 0.000 0.260 351 P C -0.156 177.326 177.300 0.304 0.000 1.172 351 P CA 0.293 63.625 63.100 0.386 0.000 0.760 351 P CB 0.219 32.083 31.700 0.274 0.000 0.773 352 N N 5.687 124.573 118.700 0.310 0.000 2.405 352 N HA 0.088 4.828 4.740 0.000 0.000 0.260 352 N C -1.660 173.977 175.510 0.211 0.000 1.152 352 N CA -2.032 51.154 53.050 0.227 0.000 0.948 352 N CB 0.209 38.816 38.487 0.200 0.000 1.111 352 N HN 0.169 nan 8.380 nan 0.000 0.485 353 P HA -0.161 nan 4.420 nan 0.000 0.218 353 P C 0.439 177.866 177.300 0.212 0.000 1.148 353 P CA 1.313 64.535 63.100 0.202 0.000 0.822 353 P CB 0.103 31.887 31.700 0.140 0.000 0.784 354 Q N -0.136 119.751 119.800 0.145 0.000 2.320 354 Q HA 0.063 4.403 4.340 0.000 0.000 0.201 354 Q C 1.773 177.821 176.000 0.081 0.000 0.910 354 Q CA -0.192 55.679 55.803 0.113 0.000 0.946 354 Q CB -0.402 28.367 28.738 0.051 0.000 1.062 354 Q HN 0.302 nan 8.270 nan 0.000 0.503 355 R N 0.162 120.706 120.500 0.073 0.000 2.105 355 R HA -0.122 4.218 4.340 0.000 0.000 0.239 355 R C 1.123 177.399 176.300 -0.040 0.000 1.135 355 R CA 1.580 57.672 56.100 -0.014 0.000 0.967 355 R CB -0.769 29.475 30.300 -0.093 0.000 0.861 355 R HN 0.175 nan 8.270 nan 0.000 0.442 356 F N 2.171 122.183 119.950 0.103 0.000 2.186 356 F HA -0.102 4.425 4.527 0.000 0.000 0.299 356 F C 2.145 177.999 175.800 0.091 0.000 1.090 356 F CA 1.449 59.500 58.000 0.085 0.000 1.307 356 F CB -0.285 38.752 39.000 0.060 0.000 1.019 356 F HN -0.003 nan 8.300 nan 0.000 0.489 357 D N -0.002 120.561 120.400 0.272 0.000 2.117 357 D HA -0.106 4.534 4.640 0.000 0.000 0.198 357 D C 2.334 178.791 176.300 0.261 0.000 0.982 357 D CA 0.942 55.085 54.000 0.238 0.000 0.828 357 D CB -0.339 40.570 40.800 0.182 0.000 0.967 357 D HN 0.267 nan 8.370 nan 0.000 0.464 358 R N 0.672 121.259 120.500 0.146 0.000 2.073 358 R HA -0.077 4.263 4.340 0.000 0.000 0.234 358 R C 2.643 179.085 176.300 0.237 0.000 1.134 358 R CA 1.094 57.259 56.100 0.108 0.000 0.952 358 R CB -0.525 29.642 30.300 -0.222 0.000 0.850 358 R HN 0.348 nan 8.270 nan 0.000 0.433 359 I N -2.089 118.622 120.570 0.235 0.000 2.756 359 I HA -0.007 4.163 4.170 0.000 0.000 0.262 359 I C 2.051 178.255 176.117 0.145 0.000 1.225 359 I CA 1.312 62.729 61.300 0.195 0.000 1.472 359 I CB -0.308 37.752 38.000 0.099 0.000 1.094 359 I HN -0.052 nan 8.210 nan 0.000 0.454 360 A N 0.630 123.512 122.820 0.104 0.000 2.119 360 A HA -0.061 4.259 4.320 0.000 0.000 0.216 360 A C 1.398 178.840 177.584 -0.236 0.000 1.152 360 A CA 1.043 53.044 52.037 -0.061 0.000 0.708 360 A CB -0.914 18.001 19.000 -0.142 0.000 0.805 360 A HN 0.686 nan 8.150 nan 0.000 0.460 361 H N -1.983 117.148 119.070 0.101 0.000 2.674 361 H HA 0.163 4.719 4.556 0.000 0.000 0.274 361 H C 1.610 176.976 175.328 0.064 0.000 1.121 361 H CA 0.535 56.618 56.048 0.060 0.000 1.132 361 H CB 0.258 30.039 29.762 0.032 0.000 1.606 361 H HN 0.292 nan 8.280 nan 0.000 0.558 362 T N 0.536 115.221 114.554 0.218 0.000 2.653 362 T HA -0.291 4.060 4.350 0.000 0.000 0.268 362 T C 1.985 176.753 174.700 0.113 0.000 1.035 362 T CA 1.810 64.040 62.100 0.216 0.000 1.154 362 T CB 0.015 69.061 68.868 0.298 0.000 0.862 362 T HN 0.416 nan 8.240 nan 0.000 0.441 363 K N 0.637 120.993 120.400 -0.073 0.000 2.160 363 K HA -0.228 4.092 4.320 0.000 0.000 0.206 363 K C 2.032 178.493 176.600 -0.232 0.000 1.047 363 K CA 1.769 57.750 56.287 -0.510 0.000 0.930 363 K CB 0.011 31.830 32.500 -1.136 0.000 0.720 363 K HN 0.427 nan 8.250 nan 0.000 0.450 364 E N -0.873 119.265 120.200 -0.103 0.000 2.075 364 E HA -0.074 4.276 4.350 0.000 0.000 0.190 364 E C 1.952 178.540 176.600 -0.020 0.000 0.969 364 E CA 1.557 57.925 56.400 -0.053 0.000 0.815 364 E CB -0.116 29.579 29.700 -0.008 0.000 0.776 364 E HN 0.451 nan 8.360 nan 0.000 0.457 365 T N 0.240 114.805 114.554 0.019 0.000 2.962 365 T HA -0.163 4.187 4.350 0.000 0.000 0.270 365 T C 1.983 176.694 174.700 0.018 0.000 1.088 365 T CA 1.246 63.361 62.100 0.024 0.000 1.127 365 T CB -0.408 68.491 68.868 0.052 0.000 0.883 365 T HN 0.262 nan 8.240 nan 0.000 0.493 366 M N 0.323 119.932 119.600 0.016 0.000 2.374 366 M HA 0.178 4.658 4.480 0.000 0.000 0.264 366 M C 1.944 178.227 176.300 -0.029 0.000 1.067 366 M CA 1.332 56.632 55.300 -0.001 0.000 1.103 366 M CB -0.859 31.747 32.600 0.009 0.000 1.402 366 M HN 0.146 nan 8.290 nan 0.000 0.444 367 L N 0.892 122.096 121.223 -0.031 0.000 2.093 367 L HA -0.085 4.255 4.340 0.000 0.000 0.208 367 L C 2.364 179.217 176.870 -0.029 0.000 1.085 367 L CA 1.509 56.327 54.840 -0.036 0.000 0.755 367 L CB -0.404 41.632 42.059 -0.039 0.000 0.904 367 L HN 0.626 nan 8.230 nan 0.000 0.435 368 S N -3.642 112.046 115.700 -0.020 0.000 2.603 368 S HA 0.111 4.581 4.470 0.000 0.000 0.232 368 S C 0.092 174.689 174.600 -0.005 0.000 1.016 368 S CA -0.554 57.638 58.200 -0.013 0.000 0.976 368 S CB 0.307 63.501 63.200 -0.009 0.000 0.921 368 S HN 0.216 nan 8.310 nan 0.000 0.516 369 D N 0.241 120.638 120.400 -0.005 0.000 2.549 369 D HA 0.671 5.311 4.640 0.000 0.000 0.251 369 D C 0.273 176.565 176.300 -0.013 0.000 1.153 369 D CA 0.342 54.345 54.000 0.005 0.000 0.861 369 D CB 1.218 42.032 40.800 0.024 0.000 1.207 369 D HN 0.355 nan 8.370 nan 0.000 0.543 370 G N 2.370 111.157 108.800 -0.021 0.000 2.553 370 G HA2 -0.098 3.862 3.960 0.000 0.000 0.106 370 G HA3 -0.098 3.862 3.960 0.000 0.000 0.106 370 G C 0.213 175.082 174.900 -0.053 0.000 1.126 370 G CA -0.062 45.001 45.100 -0.062 0.000 1.075 370 G HN 0.447 nan 8.290 nan 0.000 0.472 371 L N 1.894 123.053 121.223 -0.108 0.000 2.079 371 L HA 0.031 4.371 4.340 0.000 0.000 0.210 371 L C 2.477 179.352 176.870 0.008 0.000 1.081 371 L CA 2.933 57.747 54.840 -0.043 0.000 0.752 371 L CB -0.773 41.229 42.059 -0.096 0.000 0.896 371 L HN 0.693 nan 8.230 nan 0.000 0.433 372 N N -1.609 117.081 118.700 -0.015 0.000 2.521 372 N HA -0.087 4.653 4.740 0.000 0.000 0.188 372 N C 1.065 176.583 175.510 0.013 0.000 1.146 372 N CA 0.999 54.050 53.050 0.003 0.000 0.893 372 N CB -0.444 38.037 38.487 -0.011 0.000 0.975 372 N HN 0.484 nan 8.380 nan 0.000 0.451 373 S N -1.677 114.036 115.700 0.020 0.000 2.847 373 S HA 0.229 4.699 4.470 0.000 0.000 0.254 373 S C 0.053 174.686 174.600 0.055 0.000 1.039 373 S CA -0.785 57.434 58.200 0.031 0.000 1.113 373 S CB -0.378 62.837 63.200 0.026 0.000 1.092 373 S HN 0.137 nan 8.310 nan 0.000 0.620 374 L N 4.356 125.623 121.223 0.073 0.000 2.462 374 L HA 0.529 4.870 4.340 0.000 0.000 0.272 374 L C -0.132 176.823 176.870 0.141 0.000 1.166 374 L CA 1.180 56.100 54.840 0.133 0.000 0.880 374 L CB 0.457 42.625 42.059 0.181 0.000 1.142 374 L HN 0.484 nan 8.230 nan 0.000 0.473 375 T N 2.582 117.238 114.554 0.169 0.000 2.912 375 T HA 0.794 5.144 4.350 0.000 0.000 0.299 375 T C -0.852 173.971 174.700 0.205 0.000 1.052 375 T CA -0.485 61.660 62.100 0.074 0.000 0.996 375 T CB 1.615 70.510 68.868 0.046 0.000 1.070 375 T HN 0.752 nan 8.240 nan 0.000 0.465 376 Y N -1.056 119.277 120.300 0.056 0.000 2.810 376 Y HA 0.733 5.283 4.550 0.000 0.000 0.355 376 Y C -1.878 174.056 175.900 0.055 0.000 1.211 376 Y CA -1.278 56.859 58.100 0.062 0.000 1.112 376 Y CB 1.101 39.595 38.460 0.058 0.000 1.383 376 Y HN 0.781 nan 8.280 nan 0.000 0.458 377 Q N 1.544 121.495 119.800 0.251 0.000 2.275 377 Q HA 0.616 4.956 4.340 0.000 0.000 0.266 377 Q C -1.952 174.188 176.000 0.234 0.000 1.002 377 Q CA -0.760 55.132 55.803 0.148 0.000 0.761 377 Q CB 2.183 30.967 28.738 0.076 0.000 1.255 377 Q HN 0.783 nan 8.270 nan 0.000 0.446 378 V N 6.536 126.598 119.914 0.246 0.000 2.572 378 V HA 0.065 4.185 4.120 0.000 0.000 0.291 378 V C 1.055 177.224 176.094 0.125 0.000 1.039 378 V CA 0.464 62.884 62.300 0.200 0.000 1.055 378 V CB 0.519 32.459 31.823 0.195 0.000 0.969 378 V HN 0.884 nan 8.190 nan 0.000 0.482 379 L N 3.139 124.429 121.223 0.110 0.000 2.362 379 L HA 0.338 4.678 4.340 0.000 0.000 0.204 379 L C 0.439 177.349 176.870 0.066 0.000 1.060 379 L CA 0.477 55.367 54.840 0.083 0.000 0.827 379 L CB 0.168 42.278 42.059 0.086 0.000 1.027 379 L HN 0.919 nan 8.230 nan 0.000 0.474 380 D N -1.826 118.615 120.400 0.068 0.000 2.654 380 D HA 0.442 5.082 4.640 0.000 0.000 0.231 380 D C -1.157 175.165 176.300 0.036 0.000 1.239 380 D CA -0.544 53.481 54.000 0.042 0.000 0.790 380 D CB 2.317 43.135 40.800 0.030 0.000 1.480 380 D HN -0.273 nan 8.370 nan 0.000 0.442 381 V N 1.564 121.480 119.914 0.003 0.000 2.443 381 V HA 0.413 4.533 4.120 0.000 0.000 0.293 381 V C -0.694 175.334 176.094 -0.111 0.000 1.021 381 V CA -0.725 61.565 62.300 -0.016 0.000 0.848 381 V CB 1.391 33.224 31.823 0.016 0.000 0.998 381 V HN 0.546 nan 8.190 nan 0.000 0.424 382 Q N 4.441 124.116 119.800 -0.209 0.000 2.290 382 Q HA 0.499 4.839 4.340 0.000 0.000 0.259 382 Q C -0.525 175.152 176.000 -0.538 0.000 0.941 382 Q CA -0.622 54.890 55.803 -0.485 0.000 0.912 382 Q CB 2.219 30.457 28.738 -0.834 0.000 1.244 382 Q HN 0.467 nan 8.270 nan 0.000 0.441 383 R N 3.325 123.540 120.500 -0.475 0.000 2.522 383 R HA 0.290 4.630 4.340 0.000 0.000 0.290 383 R C -0.466 175.607 176.300 -0.379 0.000 1.216 383 R CA -0.293 55.602 56.100 -0.341 0.000 1.250 383 R CB -0.259 29.926 30.300 -0.191 0.000 1.143 383 R HN 0.543 nan 8.270 nan 0.000 0.553 384 Y N 1.768 121.862 120.300 -0.343 0.000 2.295 384 Y HA 0.131 4.682 4.550 0.000 0.000 0.331 384 Y C -0.899 174.870 175.900 -0.218 0.000 1.311 384 Y CA -2.079 55.811 58.100 -0.350 0.000 1.430 384 Y CB 0.419 38.467 38.460 -0.687 0.000 1.339 384 Y HN 0.272 nan 8.280 nan 0.000 0.552 385 P HA -0.179 nan 4.420 nan 0.000 0.216 385 P C 0.771 178.097 177.300 0.044 0.000 1.153 385 P CA 1.780 64.897 63.100 0.029 0.000 0.858 385 P CB 0.203 31.923 31.700 0.034 0.000 0.789 386 L N -3.738 117.577 121.223 0.153 0.000 2.640 386 L HA 0.224 4.564 4.340 0.000 0.000 0.230 386 L C 0.156 177.366 176.870 0.565 0.000 1.123 386 L CA -0.381 54.640 54.840 0.302 0.000 0.900 386 L CB -0.121 42.160 42.059 0.370 0.000 1.146 386 L HN 0.096 nan 8.230 nan 0.000 0.484 387 Y N -4.574 115.820 120.300 0.157 0.000 2.732 387 Y HA 0.431 4.981 4.550 0.000 0.000 0.342 387 Y C -0.965 174.955 175.900 0.033 0.000 1.203 387 Y CA -1.280 56.869 58.100 0.082 0.000 1.092 387 Y CB 0.717 39.216 38.460 0.066 0.000 1.345 387 Y HN -0.346 nan 8.280 nan 0.000 0.458 388 T N 2.864 117.393 114.554 -0.042 0.000 2.758 388 T HA 0.295 4.645 4.350 0.000 0.000 0.285 388 T C -1.043 173.688 174.700 0.051 0.000 0.981 388 T CA -0.562 61.462 62.100 -0.127 0.000 0.965 388 T CB 1.151 69.898 68.868 -0.201 0.000 0.927 388 T HN 0.643 nan 8.240 nan 0.000 0.448 389 Q N 3.971 123.784 119.800 0.023 0.000 2.325 389 Q HA 0.518 4.858 4.340 0.000 0.000 0.262 389 Q C -1.116 174.939 176.000 0.092 0.000 0.968 389 Q CA -0.610 55.276 55.803 0.138 0.000 0.877 389 Q CB 0.644 29.523 28.738 0.236 0.000 1.253 389 Q HN 0.647 nan 8.270 nan 0.000 0.448 390 I N 3.916 124.564 120.570 0.131 0.000 2.330 390 I HA 0.218 4.388 4.170 0.000 0.000 0.286 390 I C -0.326 175.865 176.117 0.123 0.000 1.025 390 I CA -0.498 60.873 61.300 0.119 0.000 1.197 390 I CB 1.708 39.785 38.000 0.128 0.000 1.358 390 I HN 0.538 nan 8.210 nan 0.000 0.467 391 T N 6.106 120.732 114.554 0.119 0.000 2.749 391 T HA 0.362 4.712 4.350 0.000 0.000 0.295 391 T C -0.345 174.430 174.700 0.125 0.000 0.936 391 T CA -0.199 61.983 62.100 0.136 0.000 1.060 391 T CB 1.413 70.360 68.868 0.132 0.000 0.904 391 T HN 0.319 nan 8.240 nan 0.000 0.500 392 V N 3.395 123.385 119.914 0.126 0.000 2.841 392 V HA 0.504 4.624 4.120 0.000 0.000 0.310 392 V C -1.422 174.755 176.094 0.138 0.000 1.090 392 V CA -1.022 61.358 62.300 0.134 0.000 0.930 392 V CB 2.328 34.206 31.823 0.091 0.000 1.014 392 V HN 0.821 nan 8.190 nan 0.000 0.425 393 D N 4.981 125.478 120.400 0.162 0.000 2.347 393 D HA 0.305 4.945 4.640 0.000 0.000 0.235 393 D C 0.717 177.131 176.300 0.190 0.000 1.149 393 D CA -0.265 53.827 54.000 0.154 0.000 0.850 393 D CB 1.133 42.011 40.800 0.131 0.000 1.061 393 D HN 0.626 nan 8.370 nan 0.000 0.487 394 I N 1.174 121.853 120.570 0.183 0.000 3.928 394 I HA 0.485 4.655 4.170 0.000 0.000 0.335 394 I C 1.060 177.353 176.117 0.293 0.000 1.325 394 I CA -0.328 61.099 61.300 0.212 0.000 1.107 394 I CB -0.058 38.009 38.000 0.111 0.000 1.014 394 I HN 0.450 nan 8.210 nan 0.000 0.400 395 G N 1.929 110.875 108.800 0.243 0.000 2.584 395 G HA2 -0.144 3.816 3.960 0.000 0.000 0.229 395 G HA3 -0.144 3.816 3.960 0.000 0.000 0.229 395 G C -0.127 174.878 174.900 0.174 0.000 1.320 395 G CA -0.070 45.157 45.100 0.210 0.000 0.891 395 G HN 0.772 nan 8.290 nan 0.000 0.573 396 T N -1.396 113.122 114.554 -0.061 0.000 2.865 396 T HA 0.815 5.165 4.350 0.000 0.000 0.294 396 T C -2.936 171.229 174.700 -0.891 0.000 1.119 396 T CA -0.568 61.217 62.100 -0.525 0.000 1.007 396 T CB 2.495 71.186 68.868 -0.295 0.000 1.225 396 T HN 0.888 nan 8.240 nan 0.000 0.515 397 P HA 0.284 nan 4.420 nan 0.000 0.275 397 P C 0.122 177.165 177.300 -0.429 0.000 1.228 397 P CA -0.202 62.224 63.100 -1.124 0.000 0.786 397 P CB 1.090 31.993 31.700 -1.329 0.000 0.927 398 S N 0.000 115.579 115.700 -0.202 0.000 2.498 398 S HA 0.000 4.470 4.470 0.000 0.000 0.327 398 S CA 0.000 58.138 58.200 -0.104 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