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 1nw9_1_B DATA FIRST_RESID 140 DATA SEQUENCE GALESLRGNA DLAYILSMEP CGHCLIINNV NFCRESGLRT RTGSNIDCEK DATA SEQUENCE LRRRFSSLHF MVEVKGDLTA KKMVLALLEL ARQDHGALDC CVVVILSHGC DATA SEQUENCE QASHLQFPGA VYGTDGCPVS VEKIVNIFNG TSCPSLGGKP KLFFIQACGX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXATPF QXXXXXXXXX XXXSSLPTPS DATA SEQUENCE DIFVSYSTFP GFVSWRDPKS GSWYVETLDD IFEQWAHSED LQSLLLRVAN DATA SEQUENCE AVSVKGIYKQ MPGCFNFLRK KLFFKTS 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 140 G HA2 0.000 nan 3.960 nan 0.000 0.244 140 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 140 G C 0.000 174.883 174.900 -0.028 0.000 0.946 140 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 141 A N -0.468 122.339 122.820 -0.021 0.000 1.969 141 A HA 0.172 4.492 4.320 -0.000 0.000 0.218 141 A C 2.421 179.987 177.584 -0.031 0.000 1.169 141 A CA 2.250 54.276 52.037 -0.019 0.000 0.635 141 A CB -0.778 18.218 19.000 -0.007 0.000 0.810 141 A HN 1.271 nan 8.150 nan 0.000 0.445 142 L N -3.429 117.769 121.223 -0.041 0.000 2.341 142 L HA 0.168 4.508 4.340 -0.000 0.000 0.214 142 L C 1.814 178.589 176.870 -0.157 0.000 1.115 142 L CA 1.234 56.028 54.840 -0.076 0.000 0.820 142 L CB -0.442 41.586 42.059 -0.052 0.000 0.944 142 L HN 0.056 nan 8.230 nan 0.000 0.452 143 E N 0.673 120.804 120.200 -0.115 0.000 2.112 143 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 143 E C 2.399 178.925 176.600 -0.124 0.000 0.979 143 E CA 1.210 57.534 56.400 -0.127 0.000 0.814 143 E CB -0.041 29.613 29.700 -0.078 0.000 0.762 143 E HN 0.394 nan 8.360 nan 0.000 0.460 144 S N -0.463 115.185 115.700 -0.087 0.000 2.522 144 S HA 0.103 4.573 4.470 -0.000 0.000 0.227 144 S C 1.551 176.108 174.600 -0.071 0.000 0.986 144 S CA 0.127 58.287 58.200 -0.067 0.000 0.929 144 S CB 0.013 63.189 63.200 -0.041 0.000 0.769 144 S HN 0.222 nan 8.310 nan 0.000 0.529 145 L N 0.371 121.536 121.223 -0.096 0.000 2.202 145 L HA 0.203 4.543 4.340 -0.000 0.000 0.205 145 L C 2.448 179.237 176.870 -0.135 0.000 1.083 145 L CA 0.586 55.389 54.840 -0.062 0.000 0.790 145 L CB -0.165 41.891 42.059 -0.005 0.000 0.942 145 L HN 0.219 nan 8.230 nan 0.000 0.452 146 R N -0.570 119.699 120.500 -0.384 0.000 2.115 146 R HA -0.078 4.262 4.340 -0.000 0.000 0.230 146 R C 2.062 178.237 176.300 -0.209 0.000 1.111 146 R CA 1.239 56.988 56.100 -0.586 0.000 0.976 146 R CB -0.426 29.436 30.300 -0.730 0.000 0.870 146 R HN 0.429 nan 8.270 nan 0.000 0.445 147 G N 0.585 109.301 108.800 -0.140 0.000 2.492 147 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.214 147 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.214 147 G C 0.587 175.466 174.900 -0.034 0.000 1.147 147 G CA -0.392 44.667 45.100 -0.068 0.000 0.809 147 G HN 0.165 nan 8.290 nan 0.000 0.533 148 N N 1.879 120.558 118.700 -0.035 0.000 2.348 148 N HA 0.055 4.794 4.740 -0.000 0.000 0.286 148 N C 1.593 177.097 175.510 -0.010 0.000 1.371 148 N CA 0.465 53.504 53.050 -0.018 0.000 0.966 148 N CB 0.752 39.230 38.487 -0.015 0.000 1.356 148 N HN 0.164 nan 8.380 nan 0.000 0.490 149 A N 3.376 126.193 122.820 -0.006 0.000 2.178 149 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 149 A C 1.484 179.057 177.584 -0.019 0.000 1.157 149 A CA 1.085 53.121 52.037 -0.002 0.000 0.689 149 A CB 0.095 19.100 19.000 0.009 0.000 0.787 149 A HN 0.662 nan 8.150 nan 0.000 0.465 150 D N -0.742 119.645 120.400 -0.023 0.000 2.301 150 D HA 0.100 4.740 4.640 -0.000 0.000 0.206 150 D C 1.651 177.918 176.300 -0.056 0.000 0.979 150 D CA 0.631 54.612 54.000 -0.032 0.000 0.874 150 D CB 0.177 40.966 40.800 -0.018 0.000 0.968 150 D HN 0.488 nan 8.370 nan 0.000 0.510 151 L N -0.084 121.112 121.223 -0.045 0.000 2.470 151 L HA 0.328 4.667 4.340 -0.000 0.000 0.219 151 L C 0.828 177.662 176.870 -0.059 0.000 1.071 151 L CA 0.016 54.830 54.840 -0.043 0.000 0.850 151 L CB 0.428 42.488 42.059 0.001 0.000 1.040 151 L HN -0.168 nan 8.230 nan 0.000 0.475 152 A N -1.174 121.623 122.820 -0.037 0.000 2.414 152 A HA 0.621 4.941 4.320 -0.000 0.000 0.306 152 A C -1.476 176.091 177.584 -0.028 0.000 1.054 152 A CA -0.435 51.609 52.037 0.011 0.000 0.724 152 A CB 0.622 19.761 19.000 0.231 0.000 1.267 152 A HN 0.025 nan 8.150 nan 0.000 0.418 153 Y N 1.545 121.891 120.300 0.077 0.000 2.497 153 Y HA 0.187 4.737 4.550 -0.000 0.000 0.334 153 Y C 0.819 176.756 175.900 0.062 0.000 1.199 153 Y CA 0.190 58.324 58.100 0.056 0.000 1.425 153 Y CB 0.433 38.913 38.460 0.034 0.000 1.291 153 Y HN 0.354 nan 8.280 nan 0.000 0.562 154 I N 5.209 125.905 120.570 0.210 0.000 2.337 154 I HA 0.057 4.227 4.170 -0.000 0.000 0.291 154 I C -0.560 175.626 176.117 0.115 0.000 1.046 154 I CA -0.495 60.882 61.300 0.128 0.000 1.324 154 I CB 0.357 38.408 38.000 0.085 0.000 1.409 154 I HN 0.428 nan 8.210 nan 0.000 0.494 155 L N 6.706 127.990 121.223 0.101 0.000 2.435 155 L HA 0.229 4.569 4.340 -0.000 0.000 0.253 155 L C 1.122 178.017 176.870 0.042 0.000 1.087 155 L CA 0.317 55.200 54.840 0.072 0.000 0.950 155 L CB 0.811 42.930 42.059 0.100 0.000 1.304 155 L HN 0.692 nan 8.230 nan 0.000 0.453 156 S N 0.027 115.735 115.700 0.014 0.000 2.524 156 S HA 0.283 4.753 4.470 -0.000 0.000 0.222 156 S C 0.887 175.457 174.600 -0.049 0.000 1.040 156 S CA -0.378 57.815 58.200 -0.012 0.000 0.915 156 S CB 0.236 63.434 63.200 -0.003 0.000 0.831 156 S HN 0.230 nan 8.310 nan 0.000 0.492 157 M N 2.355 121.925 119.600 -0.050 0.000 2.245 157 M HA 0.468 4.948 4.480 -0.000 0.000 0.330 157 M C -0.140 176.082 176.300 -0.129 0.000 1.098 157 M CA 0.488 55.744 55.300 -0.074 0.000 1.172 157 M CB 0.035 32.603 32.600 -0.054 0.000 1.467 157 M HN 0.284 nan 8.290 nan 0.000 0.454 158 E N 3.512 123.632 120.200 -0.133 0.000 2.255 158 E HA 0.484 4.833 4.350 -0.000 0.000 0.256 158 E C -2.326 174.206 176.600 -0.113 0.000 0.887 158 E CA -1.419 54.876 56.400 -0.175 0.000 0.782 158 E CB 0.926 30.500 29.700 -0.210 0.000 1.214 158 E HN 0.401 nan 8.360 nan 0.000 0.417 159 P HA 0.049 nan 4.420 nan 0.000 0.272 159 P C 0.625 177.825 177.300 -0.168 0.000 1.240 159 P CA -0.428 62.603 63.100 -0.114 0.000 0.791 159 P CB 1.319 32.970 31.700 -0.082 0.000 0.978 160 C N 0.027 119.171 119.300 -0.261 0.000 2.457 160 C HA 0.335 4.795 4.460 -0.000 0.000 0.278 160 C C 1.199 175.994 174.990 -0.325 0.000 1.309 160 C CA 1.455 60.240 59.018 -0.388 0.000 1.735 160 C CB -1.280 26.000 27.740 -0.767 0.000 1.992 160 C HN 0.913 nan 8.230 nan 0.000 0.493 161 G N -1.896 106.734 108.800 -0.283 0.000 2.317 161 G HA2 0.290 4.250 3.960 -0.000 0.000 0.293 161 G HA3 0.290 4.250 3.960 -0.000 0.000 0.293 161 G C -1.646 173.359 174.900 0.175 0.000 1.287 161 G CA -0.594 44.518 45.100 0.021 0.000 0.850 161 G HN 0.326 nan 8.290 nan 0.000 0.515 162 H N -1.330 117.952 119.070 0.354 0.000 2.505 162 H HA 0.571 5.127 4.556 -0.000 0.000 0.351 162 H C -0.459 175.004 175.328 0.225 0.000 1.151 162 H CA 0.291 56.502 56.048 0.272 0.000 1.339 162 H CB 1.782 31.680 29.762 0.227 0.000 1.483 162 H HN 0.602 nan 8.280 nan 0.000 0.558 163 C N 4.915 124.356 119.300 0.235 0.000 2.522 163 C HA 0.360 4.819 4.460 -0.000 0.000 0.344 163 C C -1.013 173.963 174.990 -0.023 0.000 1.104 163 C CA -0.785 58.193 59.018 -0.068 0.000 1.317 163 C CB -0.837 26.790 27.740 -0.189 0.000 1.896 163 C HN 0.612 nan 8.230 nan 0.000 0.443 164 L N 7.490 128.673 121.223 -0.066 0.000 2.295 164 L HA 0.756 5.096 4.340 -0.000 0.000 0.285 164 L C -0.718 176.126 176.870 -0.043 0.000 1.035 164 L CA -0.181 54.649 54.840 -0.016 0.000 0.806 164 L CB 1.123 43.196 42.059 0.023 0.000 1.214 164 L HN 0.662 nan 8.230 nan 0.000 0.426 165 I N 6.500 127.066 120.570 -0.006 0.000 2.411 165 I HA 0.328 4.498 4.170 -0.000 0.000 0.284 165 I C -0.703 175.432 176.117 0.029 0.000 1.012 165 I CA -0.590 60.715 61.300 0.008 0.000 1.119 165 I CB 1.530 39.540 38.000 0.017 0.000 1.261 165 I HN 0.411 nan 8.210 nan 0.000 0.448 166 I N 5.824 126.421 120.570 0.045 0.000 2.312 166 I HA 0.179 4.349 4.170 -0.000 0.000 0.291 166 I C 0.165 176.312 176.117 0.050 0.000 1.031 166 I CA 0.029 61.358 61.300 0.048 0.000 1.293 166 I CB 0.791 38.831 38.000 0.067 0.000 1.403 166 I HN 0.654 nan 8.210 nan 0.000 0.484 167 N N 6.520 125.239 118.700 0.031 0.000 2.626 167 N HA 0.212 4.952 4.740 -0.000 0.000 0.242 167 N C -0.902 174.610 175.510 0.003 0.000 1.005 167 N CA -0.474 52.595 53.050 0.032 0.000 0.905 167 N CB 0.673 39.176 38.487 0.026 0.000 1.128 167 N HN 0.432 nan 8.380 nan 0.000 0.512 168 N N 2.816 121.523 118.700 0.011 0.000 2.439 168 N HA 0.159 4.899 4.740 -0.000 0.000 0.249 168 N C 0.681 176.187 175.510 -0.007 0.000 1.003 168 N CA -0.267 52.724 53.050 -0.098 0.000 0.942 168 N CB 2.188 40.591 38.487 -0.139 0.000 1.115 168 N HN 0.261 nan 8.380 nan 0.000 0.505 169 V N 1.605 121.486 119.914 -0.054 0.000 2.854 169 V HA 0.139 4.259 4.120 -0.000 0.000 0.236 169 V C 0.404 176.600 176.094 0.169 0.000 1.157 169 V CA 0.560 62.919 62.300 0.098 0.000 1.187 169 V CB 0.085 31.938 31.823 0.050 0.000 0.949 169 V HN 0.566 nan 8.190 nan 0.000 0.488 170 N N 0.802 119.488 118.700 -0.022 0.000 2.426 170 N HA 0.482 5.222 4.740 -0.000 0.000 0.275 170 N C -1.458 173.979 175.510 -0.122 0.000 1.019 170 N CA -0.012 53.068 53.050 0.050 0.000 0.941 170 N CB 1.611 40.105 38.487 0.011 0.000 1.123 170 N HN 0.140 nan 8.380 nan 0.000 0.486 171 F N 0.510 120.498 119.950 0.064 0.000 2.538 171 F HA 0.341 4.867 4.527 -0.000 0.000 0.325 171 F C 1.019 176.838 175.800 0.032 0.000 1.066 171 F CA -1.289 56.747 58.000 0.059 0.000 0.946 171 F CB 0.739 39.791 39.000 0.086 0.000 1.199 171 F HN 0.431 nan 8.300 nan 0.000 0.473 172 C N 1.186 120.589 119.300 0.171 0.000 2.657 172 C HA 0.225 4.685 4.460 -0.000 0.000 0.420 172 C C 2.098 177.144 174.990 0.093 0.000 1.323 172 C CA -0.846 58.230 59.018 0.097 0.000 1.894 172 C CB 0.001 27.779 27.740 0.064 0.000 2.681 172 C HN 1.092 nan 8.230 nan 0.000 0.613 173 R N 1.323 121.859 120.500 0.061 0.000 2.103 173 R HA -0.196 4.144 4.340 -0.000 0.000 0.242 173 R C 2.244 178.557 176.300 0.022 0.000 1.142 173 R CA 2.298 58.422 56.100 0.040 0.000 0.960 173 R CB -0.464 29.853 30.300 0.028 0.000 0.858 173 R HN 0.980 nan 8.270 nan 0.000 0.439 174 E N 0.350 120.562 120.200 0.021 0.000 2.118 174 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 174 E C 1.737 178.333 176.600 -0.007 0.000 0.992 174 E CA 1.752 58.157 56.400 0.007 0.000 0.804 174 E CB -0.059 29.648 29.700 0.012 0.000 0.741 174 E HN 0.539 nan 8.360 nan 0.000 0.458 175 S N -0.870 114.829 115.700 -0.001 0.000 2.399 175 S HA -0.024 4.446 4.470 -0.000 0.000 0.231 175 S C 1.771 176.311 174.600 -0.100 0.000 1.022 175 S CA 1.236 59.408 58.200 -0.046 0.000 0.983 175 S CB -0.267 62.923 63.200 -0.016 0.000 0.803 175 S HN 0.553 nan 8.310 nan 0.000 0.480 176 G N 0.642 109.397 108.800 -0.075 0.000 2.176 176 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.253 176 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.253 176 G C -0.063 174.730 174.900 -0.178 0.000 0.979 176 G CA 0.254 45.292 45.100 -0.103 0.000 0.641 176 G HN 0.566 nan 8.290 nan 0.000 0.530 177 L N 0.990 122.071 121.223 -0.236 0.000 2.331 177 L HA 0.453 4.793 4.340 -0.000 0.000 0.278 177 L C 1.316 178.033 176.870 -0.255 0.000 1.106 177 L CA -0.787 53.768 54.840 -0.474 0.000 0.824 177 L CB 0.685 42.293 42.059 -0.751 0.000 1.142 177 L HN 0.125 nan 8.230 nan 0.000 0.443 178 R N 1.344 121.714 120.500 -0.217 0.000 2.594 178 R HA 0.185 4.525 4.340 -0.000 0.000 0.272 178 R C -0.097 176.319 176.300 0.194 0.000 1.074 178 R CA -0.468 55.649 56.100 0.028 0.000 1.105 178 R CB 0.440 30.767 30.300 0.044 0.000 1.008 178 R HN 0.515 nan 8.270 nan 0.000 0.472 179 T N 3.334 118.000 114.554 0.186 0.000 2.908 179 T HA -0.009 4.341 4.350 -0.000 0.000 0.301 179 T C 0.550 175.365 174.700 0.192 0.000 1.019 179 T CA 0.313 62.555 62.100 0.236 0.000 1.152 179 T CB 0.179 69.134 68.868 0.145 0.000 0.966 179 T HN 0.301 nan 8.240 nan 0.000 0.540 180 R N 3.246 123.874 120.500 0.213 0.000 3.235 180 R HA 0.181 4.521 4.340 -0.000 0.000 0.232 180 R C 0.353 176.709 176.300 0.094 0.000 1.475 180 R CA -0.319 55.852 56.100 0.117 0.000 1.405 180 R CB -0.089 30.247 30.300 0.060 0.000 1.266 180 R HN 0.573 nan 8.270 nan 0.000 0.650 181 T N 0.080 114.669 114.554 0.058 0.000 2.898 181 T HA 0.235 4.585 4.350 -0.000 0.000 0.301 181 T C 1.494 176.195 174.700 0.000 0.000 1.049 181 T CA 0.753 62.861 62.100 0.013 0.000 1.095 181 T CB 1.326 70.175 68.868 -0.030 0.000 0.976 181 T HN 0.810 nan 8.240 nan 0.000 0.539 182 G N 1.122 109.919 108.800 -0.004 0.000 2.253 182 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.251 182 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.251 182 G C 1.367 176.298 174.900 0.050 0.000 0.998 182 G CA 0.811 45.916 45.100 0.008 0.000 0.621 182 G HN 0.736 nan 8.290 nan 0.000 0.524 183 S N 0.361 116.098 115.700 0.061 0.000 2.383 183 S HA -0.072 4.398 4.470 -0.000 0.000 0.227 183 S C 2.238 176.865 174.600 0.045 0.000 1.026 183 S CA 1.659 59.901 58.200 0.070 0.000 0.981 183 S CB -0.318 62.928 63.200 0.078 0.000 0.818 183 S HN 0.540 nan 8.310 nan 0.000 0.472 184 N N 1.761 120.479 118.700 0.031 0.000 2.205 184 N HA -0.105 4.635 4.740 -0.000 0.000 0.186 184 N C 1.756 177.271 175.510 0.009 0.000 1.015 184 N CA 1.641 54.701 53.050 0.017 0.000 0.862 184 N CB -0.540 37.953 38.487 0.010 0.000 0.986 184 N HN 0.726 nan 8.380 nan 0.000 0.429 185 I N -1.105 119.470 120.570 0.008 0.000 2.500 185 I HA 0.003 4.173 4.170 -0.000 0.000 0.252 185 I C 1.387 177.500 176.117 -0.006 0.000 1.142 185 I CA 1.326 62.624 61.300 -0.003 0.000 1.451 185 I CB -0.246 37.751 38.000 -0.005 0.000 1.093 185 I HN -0.242 nan 8.210 nan 0.000 0.430 186 D N 0.707 121.115 120.400 0.014 0.000 2.097 186 D HA -0.211 4.429 4.640 -0.000 0.000 0.195 186 D C 2.324 178.620 176.300 -0.007 0.000 0.989 186 D CA 1.748 55.755 54.000 0.010 0.000 0.827 186 D CB -0.640 40.194 40.800 0.056 0.000 0.966 186 D HN 0.556 nan 8.370 nan 0.000 0.456 187 C N 1.243 120.550 119.300 0.011 0.000 2.413 187 C HA -0.175 4.285 4.460 -0.000 0.000 0.276 187 C C 2.669 177.654 174.990 -0.009 0.000 1.236 187 C CA 1.401 60.426 59.018 0.011 0.000 1.735 187 C CB -0.774 26.978 27.740 0.020 0.000 2.031 187 C HN 0.229 nan 8.230 nan 0.000 0.474 188 E N 0.856 121.047 120.200 -0.016 0.000 2.110 188 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 188 E C 2.164 178.730 176.600 -0.057 0.000 0.988 188 E CA 1.690 58.074 56.400 -0.028 0.000 0.804 188 E CB -0.290 29.394 29.700 -0.025 0.000 0.745 188 E HN 0.676 nan 8.360 nan 0.000 0.458 189 K N -0.234 120.121 120.400 -0.076 0.000 2.025 189 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 189 K C 2.245 178.736 176.600 -0.182 0.000 1.049 189 K CA 1.447 57.657 56.287 -0.127 0.000 0.933 189 K CB -0.198 32.218 32.500 -0.139 0.000 0.714 189 K HN 0.196 nan 8.250 nan 0.000 0.438 190 L N 0.528 121.659 121.223 -0.153 0.000 2.109 190 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 190 L C 2.734 179.571 176.870 -0.054 0.000 1.086 190 L CA 0.860 55.597 54.840 -0.172 0.000 0.760 190 L CB -0.383 41.652 42.059 -0.041 0.000 0.910 190 L HN 0.194 nan 8.230 nan 0.000 0.437 191 R N 0.588 121.084 120.500 -0.008 0.000 2.083 191 R HA -0.168 4.172 4.340 -0.000 0.000 0.237 191 R C 2.444 178.739 176.300 -0.008 0.000 1.137 191 R CA 1.512 57.630 56.100 0.031 0.000 0.951 191 R CB -0.079 30.231 30.300 0.017 0.000 0.851 191 R HN 0.286 nan 8.270 nan 0.000 0.434 192 R N -0.296 120.163 120.500 -0.069 0.000 2.092 192 R HA -0.120 4.220 4.340 -0.000 0.000 0.231 192 R C 2.418 178.624 176.300 -0.157 0.000 1.119 192 R CA 1.349 57.394 56.100 -0.091 0.000 0.970 192 R CB -0.248 29.992 30.300 -0.099 0.000 0.864 192 R HN 0.062 nan 8.270 nan 0.000 0.440 193 R N 0.706 121.039 120.500 -0.278 0.000 2.080 193 R HA -0.119 4.221 4.340 -0.000 0.000 0.236 193 R C 1.783 177.785 176.300 -0.496 0.000 1.137 193 R CA 1.829 57.643 56.100 -0.477 0.000 0.943 193 R CB -0.849 28.965 30.300 -0.810 0.000 0.846 193 R HN 0.140 nan 8.270 nan 0.000 0.431 194 F N 0.122 119.958 119.950 -0.191 0.000 2.407 194 F HA -0.009 4.518 4.527 -0.000 0.000 0.299 194 F C 2.457 178.305 175.800 0.080 0.000 1.097 194 F CA 1.081 59.025 58.000 -0.092 0.000 1.422 194 F CB -0.142 38.725 39.000 -0.221 0.000 1.067 194 F HN 0.033 nan 8.300 nan 0.000 0.539 195 S N -0.228 115.548 115.700 0.128 0.000 2.356 195 S HA -0.191 4.279 4.470 -0.000 0.000 0.223 195 S C 2.259 176.862 174.600 0.006 0.000 1.032 195 S CA 1.579 59.838 58.200 0.098 0.000 1.005 195 S CB -0.544 62.681 63.200 0.042 0.000 0.867 195 S HN 0.478 nan 8.310 nan 0.000 0.449 196 S N 1.192 116.844 115.700 -0.080 0.000 2.507 196 S HA 0.115 4.585 4.470 -0.000 0.000 0.235 196 S C 1.295 175.717 174.600 -0.296 0.000 0.988 196 S CA 0.529 58.620 58.200 -0.181 0.000 0.944 196 S CB -0.449 62.656 63.200 -0.158 0.000 0.762 196 S HN 0.435 nan 8.310 nan 0.000 0.526 197 L N 0.382 121.534 121.223 -0.118 0.000 2.653 197 L HA 0.358 4.698 4.340 -0.000 0.000 0.231 197 L C 0.054 176.954 176.870 0.050 0.000 1.153 197 L CA -0.101 54.740 54.840 0.002 0.000 0.933 197 L CB -0.798 41.385 42.059 0.205 0.000 1.175 197 L HN 0.428 nan 8.230 nan 0.000 0.473 198 H N -3.356 115.773 119.070 0.099 0.000 2.969 198 H HA -0.163 4.393 4.556 -0.000 0.000 0.269 198 H C -0.259 174.997 175.328 -0.119 0.000 1.230 198 H CA 0.049 56.079 56.048 -0.029 0.000 1.123 198 H CB -2.045 27.656 29.762 -0.102 0.000 1.289 198 H HN 0.170 nan 8.280 nan 0.000 0.364 199 F N 0.447 120.501 119.950 0.172 0.000 2.397 199 F HA 0.360 4.887 4.527 -0.000 0.000 0.331 199 F C 1.019 176.874 175.800 0.092 0.000 1.090 199 F CA -0.798 57.281 58.000 0.132 0.000 1.065 199 F CB 0.861 39.951 39.000 0.149 0.000 1.184 199 F HN -0.052 nan 8.300 nan 0.000 0.499 200 M N 3.552 123.291 119.600 0.232 0.000 2.201 200 M HA 0.242 4.722 4.480 -0.000 0.000 0.345 200 M C -1.011 175.418 176.300 0.215 0.000 1.352 200 M CA -0.332 55.069 55.300 0.167 0.000 1.218 200 M CB 0.237 32.894 32.600 0.096 0.000 1.512 200 M HN 0.174 nan 8.290 nan 0.000 0.447 201 V N 3.152 123.172 119.914 0.176 0.000 2.498 201 V HA 0.227 4.347 4.120 -0.000 0.000 0.279 201 V C 0.097 176.253 176.094 0.104 0.000 1.048 201 V CA -0.365 62.017 62.300 0.137 0.000 0.967 201 V CB 1.210 33.107 31.823 0.124 0.000 0.988 201 V HN 0.755 nan 8.190 nan 0.000 0.473 202 E N 4.077 124.328 120.200 0.086 0.000 2.224 202 E HA 0.582 4.932 4.350 -0.000 0.000 0.265 202 E C -1.709 174.915 176.600 0.041 0.000 0.878 202 E CA -0.582 55.855 56.400 0.063 0.000 0.759 202 E CB 2.126 31.863 29.700 0.063 0.000 1.164 202 E HN 0.449 nan 8.360 nan 0.000 0.414 203 V N 4.917 124.851 119.914 0.034 0.000 2.394 203 V HA 0.378 4.498 4.120 -0.000 0.000 0.282 203 V C -0.316 175.790 176.094 0.020 0.000 1.031 203 V CA -0.586 61.730 62.300 0.026 0.000 0.881 203 V CB 1.455 33.292 31.823 0.023 0.000 0.982 203 V HN 0.632 nan 8.190 nan 0.000 0.451 204 K N 3.514 123.924 120.400 0.018 0.000 2.535 204 K HA 0.610 4.930 4.320 -0.000 0.000 0.253 204 K C 0.089 176.693 176.600 0.006 0.000 0.953 204 K CA -0.359 55.935 56.287 0.012 0.000 0.863 204 K CB 2.233 34.742 32.500 0.015 0.000 1.111 204 K HN 0.862 nan 8.250 nan 0.000 0.431 205 G N 1.201 109.999 108.800 -0.004 0.000 2.434 205 G HA2 0.260 4.220 3.960 -0.000 0.000 0.330 205 G HA3 0.260 4.220 3.960 -0.000 0.000 0.330 205 G C -0.612 174.264 174.900 -0.040 0.000 1.155 205 G CA -0.377 44.712 45.100 -0.018 0.000 0.917 205 G HN 0.689 nan 8.290 nan 0.000 0.493 206 D N -0.740 119.614 120.400 -0.077 0.000 2.803 206 D HA -0.148 4.492 4.640 -0.000 0.000 0.233 206 D C 0.064 176.305 176.300 -0.099 0.000 1.182 206 D CA 0.886 54.808 54.000 -0.130 0.000 0.726 206 D CB -0.802 39.930 40.800 -0.114 0.000 0.987 206 D HN 0.238 nan 8.370 nan 0.000 0.412 207 L N 0.498 121.673 121.223 -0.080 0.000 2.309 207 L HA 0.368 4.708 4.340 -0.000 0.000 0.282 207 L C 1.617 178.468 176.870 -0.032 0.000 1.036 207 L CA -0.770 54.047 54.840 -0.038 0.000 0.806 207 L CB 1.544 43.601 42.059 -0.004 0.000 1.220 207 L HN 0.122 nan 8.230 nan 0.000 0.429 208 T N -0.778 113.769 114.554 -0.011 0.000 2.766 208 T HA 0.268 4.618 4.350 -0.000 0.000 0.295 208 T C 1.283 176.008 174.700 0.043 0.000 1.024 208 T CA -0.018 62.092 62.100 0.015 0.000 1.018 208 T CB 1.332 70.210 68.868 0.017 0.000 1.002 208 T HN 0.652 nan 8.240 nan 0.000 0.532 209 A N 1.106 123.968 122.820 0.070 0.000 1.865 209 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 209 A C 2.409 180.023 177.584 0.050 0.000 1.191 209 A CA 1.933 54.016 52.037 0.077 0.000 0.623 209 A CB -1.006 18.050 19.000 0.092 0.000 0.826 209 A HN 0.938 nan 8.150 nan 0.000 0.444 210 K N -0.335 120.088 120.400 0.039 0.000 2.063 210 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 210 K C 2.034 178.646 176.600 0.020 0.000 1.048 210 K CA 1.743 58.045 56.287 0.025 0.000 0.928 210 K CB -0.154 32.358 32.500 0.020 0.000 0.713 210 K HN 0.442 nan 8.250 nan 0.000 0.442 211 K N 0.117 120.529 120.400 0.019 0.000 2.288 211 K HA -0.009 4.310 4.320 -0.000 0.000 0.201 211 K C 2.025 178.638 176.600 0.022 0.000 1.048 211 K CA 0.951 57.247 56.287 0.015 0.000 0.956 211 K CB 0.029 32.533 32.500 0.008 0.000 0.746 211 K HN 0.146 nan 8.250 nan 0.000 0.461 212 M N 0.222 119.842 119.600 0.034 0.000 2.132 212 M HA -0.152 4.328 4.480 -0.000 0.000 0.263 212 M C 2.164 178.495 176.300 0.051 0.000 1.065 212 M CA 1.296 56.626 55.300 0.050 0.000 1.122 212 M CB -0.198 32.441 32.600 0.065 0.000 1.365 212 M HN -0.086 nan 8.290 nan 0.000 0.411 213 V N 0.957 120.894 119.914 0.038 0.000 2.295 213 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 213 V C 2.328 178.426 176.094 0.008 0.000 1.049 213 V CA 1.695 64.009 62.300 0.024 0.000 1.024 213 V CB -0.717 31.113 31.823 0.011 0.000 0.648 213 V HN 0.456 nan 8.190 nan 0.000 0.447 214 L N 0.165 121.390 121.223 0.005 0.000 2.012 214 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 214 L C 2.752 179.619 176.870 -0.004 0.000 1.073 214 L CA 1.807 56.643 54.840 -0.006 0.000 0.748 214 L CB -0.903 41.154 42.059 -0.003 0.000 0.891 214 L HN 0.384 nan 8.230 nan 0.000 0.431 215 A N -0.097 122.731 122.820 0.014 0.000 1.972 215 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 215 A C 2.233 179.843 177.584 0.042 0.000 1.169 215 A CA 1.433 53.484 52.037 0.023 0.000 0.635 215 A CB -0.572 18.448 19.000 0.035 0.000 0.810 215 A HN 0.392 nan 8.150 nan 0.000 0.446 216 L N -1.022 120.237 121.223 0.060 0.000 2.131 216 L HA -0.049 4.291 4.340 -0.000 0.000 0.206 216 L C 2.442 179.252 176.870 -0.100 0.000 1.087 216 L CA 0.557 55.460 54.840 0.105 0.000 0.767 216 L CB -0.420 41.755 42.059 0.192 0.000 0.917 216 L HN 0.335 nan 8.230 nan 0.000 0.441 217 L N -0.287 120.873 121.223 -0.105 0.000 2.093 217 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 217 L C 2.574 179.368 176.870 -0.126 0.000 1.085 217 L CA 1.226 55.970 54.840 -0.159 0.000 0.755 217 L CB -0.375 41.626 42.059 -0.096 0.000 0.904 217 L HN 0.313 nan 8.230 nan 0.000 0.435 218 E N 0.297 120.456 120.200 -0.068 0.000 2.058 218 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 218 E C 2.160 178.732 176.600 -0.047 0.000 0.997 218 E CA 1.312 57.682 56.400 -0.050 0.000 0.801 218 E CB -0.051 29.629 29.700 -0.033 0.000 0.746 218 E HN 0.250 nan 8.360 nan 0.000 0.450 219 L N 0.629 121.843 121.223 -0.015 0.000 2.083 219 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 219 L C 2.103 179.060 176.870 0.146 0.000 1.083 219 L CA 2.201 57.079 54.840 0.064 0.000 0.752 219 L CB -0.643 41.536 42.059 0.200 0.000 0.899 219 L HN 0.142 nan 8.230 nan 0.000 0.433 220 A N -0.899 121.846 122.820 -0.125 0.000 2.014 220 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 220 A C 2.481 180.045 177.584 -0.034 0.000 1.163 220 A CA 1.184 53.073 52.037 -0.246 0.000 0.652 220 A CB -0.567 17.982 19.000 -0.752 0.000 0.808 220 A HN 0.468 nan 8.150 nan 0.000 0.449 221 R N -0.306 120.171 120.500 -0.039 0.000 2.275 221 R HA 0.039 4.378 4.340 -0.000 0.000 0.199 221 R C 0.374 176.683 176.300 0.014 0.000 0.989 221 R CA 0.132 56.222 56.100 -0.016 0.000 1.016 221 R CB -0.005 30.271 30.300 -0.040 0.000 0.918 221 R HN 0.644 nan 8.270 nan 0.000 0.473 222 Q N 0.355 120.170 119.800 0.025 0.000 2.396 222 Q HA 0.005 4.345 4.340 -0.000 0.000 0.221 222 Q C -0.729 175.231 176.000 -0.066 0.000 1.025 222 Q CA -0.165 55.596 55.803 -0.071 0.000 0.946 222 Q CB 0.690 29.295 28.738 -0.221 0.000 1.224 222 Q HN -0.021 nan 8.270 nan 0.000 0.539 223 D N 0.341 120.675 120.400 -0.111 0.000 2.347 223 D HA 0.058 4.698 4.640 -0.000 0.000 0.235 223 D C -0.145 176.080 176.300 -0.125 0.000 1.149 223 D CA -0.038 53.938 54.000 -0.039 0.000 0.850 223 D CB 0.351 41.149 40.800 -0.004 0.000 1.061 223 D HN 0.439 nan 8.370 nan 0.000 0.487 224 H N 2.621 121.758 119.070 0.111 0.000 2.505 224 H HA 0.160 4.716 4.556 -0.000 0.000 0.289 224 H C 1.705 177.076 175.328 0.072 0.000 1.052 224 H CA 0.118 56.236 56.048 0.117 0.000 1.156 224 H CB 0.692 30.539 29.762 0.140 0.000 1.507 224 H HN 0.555 nan 8.280 nan 0.000 0.548 225 G N 1.082 109.955 108.800 0.121 0.000 2.469 225 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.220 225 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.220 225 G C 1.546 176.483 174.900 0.061 0.000 1.136 225 G CA 0.854 46.005 45.100 0.084 0.000 0.759 225 G HN 0.435 nan 8.290 nan 0.000 0.562 226 A N -0.595 122.249 122.820 0.040 0.000 2.379 226 A HA 0.652 4.972 4.320 -0.000 0.000 0.236 226 A C 0.579 178.168 177.584 0.009 0.000 1.272 226 A CA -0.248 51.798 52.037 0.016 0.000 0.886 226 A CB -0.011 18.986 19.000 -0.004 0.000 0.962 226 A HN 0.285 nan 8.150 nan 0.000 0.504 227 L N -0.989 120.260 121.223 0.043 0.000 2.322 227 L HA 0.445 4.785 4.340 -0.000 0.000 0.269 227 L C -0.050 176.856 176.870 0.059 0.000 1.012 227 L CA -0.861 54.002 54.840 0.038 0.000 0.815 227 L CB 1.522 43.631 42.059 0.082 0.000 1.295 227 L HN 0.081 nan 8.230 nan 0.000 0.438 228 D N -0.350 120.068 120.400 0.030 0.000 2.389 228 D HA 0.135 4.775 4.640 -0.000 0.000 0.206 228 D C -0.115 176.210 176.300 0.042 0.000 1.055 228 D CA 0.473 54.495 54.000 0.037 0.000 0.856 228 D CB 0.966 41.781 40.800 0.024 0.000 0.957 228 D HN 0.351 nan 8.370 nan 0.000 0.509 229 C N -0.170 119.188 119.300 0.098 0.000 3.285 229 C HA 0.610 5.070 4.460 -0.000 0.000 0.325 229 C C -1.555 173.596 174.990 0.269 0.000 1.304 229 C CA -0.789 58.326 59.018 0.161 0.000 1.319 229 C CB 1.161 29.077 27.740 0.295 0.000 1.640 229 C HN 0.321 nan 8.230 nan 0.000 0.477 230 C N 3.374 122.747 119.300 0.122 0.000 2.626 230 C HA 0.915 5.375 4.460 -0.000 0.000 0.310 230 C C -1.073 173.789 174.990 -0.214 0.000 1.191 230 C CA -0.080 58.951 59.018 0.022 0.000 1.517 230 C CB 0.880 28.532 27.740 -0.146 0.000 2.102 230 C HN 0.851 nan 8.230 nan 0.000 0.479 231 V N 5.431 125.150 119.914 -0.325 0.000 2.638 231 V HA 0.645 4.765 4.120 -0.000 0.000 0.306 231 V C -0.679 175.102 176.094 -0.522 0.000 1.052 231 V CA -0.446 61.519 62.300 -0.559 0.000 0.885 231 V CB 1.908 33.145 31.823 -0.978 0.000 0.999 231 V HN 0.729 nan 8.190 nan 0.000 0.424 232 V N 4.985 124.559 119.914 -0.566 0.000 2.531 232 V HA 0.605 4.725 4.120 -0.000 0.000 0.301 232 V C -0.612 175.403 176.094 -0.132 0.000 1.034 232 V CA -0.563 61.521 62.300 -0.361 0.000 0.865 232 V CB 2.182 33.737 31.823 -0.446 0.000 0.995 232 V HN 0.604 nan 8.190 nan 0.000 0.424 233 V N 6.321 126.207 119.914 -0.046 0.000 2.531 233 V HA 0.570 4.690 4.120 -0.000 0.000 0.301 233 V C -0.455 175.701 176.094 0.103 0.000 1.034 233 V CA -0.392 61.956 62.300 0.080 0.000 0.865 233 V CB 1.950 33.794 31.823 0.035 0.000 0.995 233 V HN 0.690 nan 8.190 nan 0.000 0.424 234 I N 5.886 126.551 120.570 0.158 0.000 2.436 234 I HA 0.520 4.690 4.170 -0.000 0.000 0.289 234 I C -0.960 175.245 176.117 0.147 0.000 1.010 234 I CA -0.545 60.843 61.300 0.146 0.000 1.098 234 I CB 1.965 40.065 38.000 0.167 0.000 1.266 234 I HN 0.336 nan 8.210 nan 0.000 0.434 235 L N 5.801 127.100 121.223 0.126 0.000 2.343 235 L HA 0.671 5.011 4.340 -0.000 0.000 0.278 235 L C -0.192 176.759 176.870 0.135 0.000 0.996 235 L CA -0.123 54.790 54.840 0.121 0.000 0.831 235 L CB 1.661 43.782 42.059 0.104 0.000 1.232 235 L HN 0.673 nan 8.230 nan 0.000 0.413 236 S N 0.408 116.195 115.700 0.145 0.000 2.671 236 S HA 0.430 4.900 4.470 -0.000 0.000 0.270 236 S C -1.368 173.318 174.600 0.143 0.000 1.166 236 S CA -0.714 57.624 58.200 0.231 0.000 0.868 236 S CB 1.134 64.528 63.200 0.323 0.000 1.190 236 S HN 0.605 nan 8.310 nan 0.000 0.494 237 H N -0.048 119.203 119.070 0.302 0.000 2.546 237 H HA 0.626 5.182 4.556 -0.000 0.000 0.365 237 H C 0.598 176.104 175.328 0.298 0.000 1.220 237 H CA 0.619 56.777 56.048 0.183 0.000 1.386 237 H CB 1.065 30.827 29.762 -0.001 0.000 1.510 237 H HN 0.842 nan 8.280 nan 0.000 0.591 238 G N -0.912 108.110 108.800 0.369 0.000 2.727 238 G HA2 0.544 4.504 3.960 -0.000 0.000 0.289 238 G HA3 0.544 4.504 3.960 -0.000 0.000 0.289 238 G C -0.969 173.995 174.900 0.107 0.000 1.418 238 G CA -0.247 44.942 45.100 0.148 0.000 0.818 238 G HN 0.921 nan 8.290 nan 0.000 0.486 239 C N -1.877 117.404 119.300 -0.031 0.000 3.318 239 C HA 0.780 5.240 4.460 -0.000 0.000 0.322 239 C C -0.503 174.511 174.990 0.041 0.000 1.398 239 C CA -1.076 57.955 59.018 0.021 0.000 1.339 239 C CB 0.863 28.577 27.740 -0.044 0.000 1.668 239 C HN 0.883 nan 8.230 nan 0.000 0.462 240 Q N 0.750 120.582 119.800 0.053 0.000 2.340 240 Q HA 0.547 4.887 4.340 -0.000 0.000 0.249 240 Q C -0.149 175.842 176.000 -0.015 0.000 0.957 240 Q CA 0.258 56.083 55.803 0.037 0.000 0.882 240 Q CB 1.417 30.182 28.738 0.046 0.000 1.235 240 Q HN 1.131 nan 8.270 nan 0.000 0.439 241 A N 1.738 124.531 122.820 -0.044 0.000 2.604 241 A HA 0.274 4.594 4.320 -0.000 0.000 0.285 241 A C -0.588 176.963 177.584 -0.054 0.000 1.095 241 A CA -0.556 51.447 52.037 -0.056 0.000 0.842 241 A CB 1.395 20.340 19.000 -0.091 0.000 1.385 241 A HN 0.529 nan 8.150 nan 0.000 0.404 242 S N 1.959 117.641 115.700 -0.029 0.000 2.549 242 S HA 0.411 4.881 4.470 -0.000 0.000 0.286 242 S C -0.192 174.411 174.600 0.006 0.000 1.314 242 S CA 0.371 58.554 58.200 -0.028 0.000 1.062 242 S CB 0.065 63.246 63.200 -0.032 0.000 0.865 242 S HN 0.923 nan 8.310 nan 0.000 0.498 243 H N 4.260 123.244 119.070 -0.144 0.000 3.151 243 H HA 0.126 4.682 4.556 -0.000 0.000 0.333 243 H C 0.434 175.641 175.328 -0.201 0.000 1.093 243 H CA -0.292 55.657 56.048 -0.165 0.000 1.342 243 H CB 0.717 30.370 29.762 -0.181 0.000 1.983 243 H HN 0.710 nan 8.280 nan 0.000 0.503 244 L N 1.157 122.003 121.223 -0.629 0.000 2.456 244 L HA 0.056 4.396 4.340 -0.000 0.000 0.224 244 L C 0.570 177.257 176.870 -0.305 0.000 1.148 244 L CA 1.217 55.826 54.840 -0.385 0.000 0.825 244 L CB 0.074 41.915 42.059 -0.364 0.000 0.937 244 L HN 0.505 nan 8.230 nan 0.000 0.450 245 Q N -0.903 118.736 119.800 -0.268 0.000 2.459 245 Q HA 0.292 4.632 4.340 -0.000 0.000 0.260 245 Q C -0.246 175.209 176.000 -0.909 0.000 0.828 245 Q CA 0.102 55.610 55.803 -0.491 0.000 0.987 245 Q CB 0.854 29.151 28.738 -0.735 0.000 1.216 245 Q HN 0.493 nan 8.270 nan 0.000 0.558 246 F N 2.320 122.154 119.950 -0.192 0.000 2.584 246 F HA 0.364 4.891 4.527 -0.000 0.000 0.328 246 F C -2.310 173.089 175.800 -0.669 0.000 1.407 246 F CA -2.112 55.453 58.000 -0.724 0.000 1.145 246 F CB 1.205 39.835 39.000 -0.617 0.000 1.440 246 F HN -0.101 nan 8.300 nan 0.000 0.580 247 P HA 0.401 nan 4.420 nan 0.000 0.272 247 P C 0.358 177.360 177.300 -0.495 0.000 1.240 247 P CA 0.422 63.316 63.100 -0.343 0.000 0.791 247 P CB 1.595 33.159 31.700 -0.226 0.000 0.978 248 G N -0.773 107.793 108.800 -0.391 0.000 2.570 248 G HA2 0.452 4.411 3.960 -0.000 0.000 0.686 248 G HA3 0.452 4.411 3.960 -0.000 0.000 0.686 248 G C -1.509 173.201 174.900 -0.317 0.000 1.257 248 G CA -0.233 44.536 45.100 -0.550 0.000 0.846 248 G HN 0.703 nan 8.290 nan 0.000 0.627 249 A N -1.095 121.651 122.820 -0.124 0.000 2.610 249 A HA 1.100 5.420 4.320 -0.000 0.000 0.291 249 A C -0.158 177.431 177.584 0.010 0.000 1.086 249 A CA 0.294 52.281 52.037 -0.082 0.000 0.677 249 A CB 1.534 20.443 19.000 -0.152 0.000 1.278 249 A HN 2.510 nan 8.150 nan 0.000 0.414 250 V N -1.880 118.016 119.914 -0.030 0.000 3.040 250 V HA 0.831 4.951 4.120 -0.000 0.000 0.312 250 V C -1.053 175.017 176.094 -0.040 0.000 1.115 250 V CA -1.015 61.300 62.300 0.024 0.000 0.998 250 V CB 1.305 33.217 31.823 0.149 0.000 1.042 250 V HN 0.843 nan 8.190 nan 0.000 0.433 251 Y N 1.014 121.449 120.300 0.225 0.000 2.352 251 Y HA 0.753 5.303 4.550 -0.000 0.000 0.326 251 Y C 1.198 177.256 175.900 0.264 0.000 1.166 251 Y CA 0.240 58.486 58.100 0.243 0.000 1.182 251 Y CB 2.031 40.673 38.460 0.304 0.000 1.216 251 Y HN 1.041 nan 8.280 nan 0.000 0.474 252 G N -0.452 108.578 108.800 0.382 0.000 2.547 252 G HA2 0.257 4.217 3.960 -0.000 0.000 0.291 252 G HA3 0.257 4.217 3.960 -0.000 0.000 0.291 252 G C 0.803 175.812 174.900 0.182 0.000 1.211 252 G CA -0.205 45.019 45.100 0.206 0.000 0.950 252 G HN 0.727 nan 8.290 nan 0.000 0.504 253 T N -2.054 112.440 114.554 -0.101 0.000 2.996 253 T HA -0.158 4.192 4.350 -0.000 0.000 0.271 253 T C 1.314 176.023 174.700 0.015 0.000 1.126 253 T CA 1.756 63.632 62.100 -0.372 0.000 1.103 253 T CB -0.205 68.424 68.868 -0.399 0.000 0.870 253 T HN 0.525 nan 8.240 nan 0.000 0.528 254 D N 0.656 121.110 120.400 0.090 0.000 2.340 254 D HA 0.233 4.873 4.640 -0.000 0.000 0.220 254 D C 1.631 178.012 176.300 0.135 0.000 1.039 254 D CA 0.446 54.508 54.000 0.104 0.000 0.866 254 D CB -0.847 39.997 40.800 0.073 0.000 0.913 254 D HN 0.569 nan 8.370 nan 0.000 0.523 255 G N -0.479 108.447 108.800 0.211 0.000 2.148 255 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.254 255 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.254 255 G C 0.152 175.175 174.900 0.205 0.000 0.981 255 G CA 0.138 45.267 45.100 0.049 0.000 0.670 255 G HN 0.479 nan 8.290 nan 0.000 0.528 256 C N 2.713 122.190 119.300 0.296 0.000 2.330 256 C HA 0.645 5.105 4.460 -0.000 0.000 0.344 256 C C -1.042 174.154 174.990 0.344 0.000 1.273 256 C CA -1.484 57.698 59.018 0.275 0.000 1.879 256 C CB 1.327 29.160 27.740 0.154 0.000 2.376 256 C HN 0.459 nan 8.230 nan 0.000 0.534 257 P HA 0.359 nan 4.420 nan 0.000 0.278 257 P C -1.193 176.118 177.300 0.020 0.000 1.238 257 P CA 0.039 63.158 63.100 0.032 0.000 0.794 257 P CB 1.127 32.789 31.700 -0.064 0.000 0.955 258 V N 1.953 121.855 119.914 -0.020 0.000 2.488 258 V HA 0.182 4.302 4.120 -0.000 0.000 0.293 258 V C 0.616 176.680 176.094 -0.050 0.000 1.027 258 V CA -0.592 61.701 62.300 -0.010 0.000 0.862 258 V CB 1.415 33.255 31.823 0.027 0.000 1.008 258 V HN 0.736 nan 8.190 nan 0.000 0.428 259 S N 3.723 119.378 115.700 -0.076 0.000 2.585 259 S HA 0.307 4.777 4.470 -0.000 0.000 0.273 259 S C 1.111 175.618 174.600 -0.155 0.000 1.339 259 S CA -0.449 57.678 58.200 -0.122 0.000 1.028 259 S CB 1.657 64.777 63.200 -0.132 0.000 0.906 259 S HN 0.394 nan 8.310 nan 0.000 0.528 260 V N 1.817 121.603 119.914 -0.214 0.000 2.626 260 V HA -0.136 3.984 4.120 -0.000 0.000 0.252 260 V C 2.697 178.562 176.094 -0.383 0.000 1.067 260 V CA 2.179 64.317 62.300 -0.270 0.000 1.081 260 V CB -1.249 30.377 31.823 -0.327 0.000 0.686 260 V HN 1.069 nan 8.190 nan 0.000 0.468 261 E N 0.693 120.662 120.200 -0.385 0.000 2.047 261 E HA -0.290 4.060 4.350 -0.000 0.000 0.191 261 E C 2.307 178.702 176.600 -0.342 0.000 0.987 261 E CA 1.643 57.763 56.400 -0.467 0.000 0.799 261 E CB -0.149 29.169 29.700 -0.637 0.000 0.752 261 E HN 0.572 nan 8.360 nan 0.000 0.449 262 K N 0.397 120.659 120.400 -0.230 0.000 2.057 262 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 262 K C 2.220 178.746 176.600 -0.124 0.000 1.049 262 K CA 1.473 57.673 56.287 -0.146 0.000 0.931 262 K CB -0.142 32.303 32.500 -0.092 0.000 0.714 262 K HN 0.192 nan 8.250 nan 0.000 0.440 263 I N 0.521 121.011 120.570 -0.132 0.000 2.163 263 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 263 I C 2.227 178.290 176.117 -0.090 0.000 1.085 263 I CA 1.058 62.333 61.300 -0.041 0.000 1.347 263 I CB -0.200 37.772 38.000 -0.046 0.000 1.044 263 I HN 0.007 nan 8.210 nan 0.000 0.408 264 V N 1.058 120.673 119.914 -0.499 0.000 2.307 264 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 264 V C 1.946 177.870 176.094 -0.283 0.000 1.045 264 V CA 1.846 63.669 62.300 -0.795 0.000 1.024 264 V CB -0.739 30.251 31.823 -1.388 0.000 0.651 264 V HN 0.461 nan 8.190 nan 0.000 0.449 265 N N 0.130 118.685 118.700 -0.242 0.000 2.573 265 N HA -0.026 4.714 4.740 -0.000 0.000 0.187 265 N C 1.551 177.040 175.510 -0.034 0.000 1.107 265 N CA 0.723 53.705 53.050 -0.113 0.000 0.918 265 N CB -0.101 38.314 38.487 -0.121 0.000 0.966 265 N HN 0.349 nan 8.380 nan 0.000 0.448 266 I N 0.002 120.576 120.570 0.006 0.000 2.454 266 I HA -0.168 4.002 4.170 -0.000 0.000 0.254 266 I C 0.563 176.498 176.117 -0.303 0.000 1.156 266 I CA 0.941 62.148 61.300 -0.154 0.000 1.433 266 I CB -0.799 37.062 38.000 -0.232 0.000 1.082 266 I HN -0.026 nan 8.210 nan 0.000 0.432 267 F N 1.645 121.591 119.950 -0.007 0.000 2.986 267 F HA 0.157 4.684 4.527 -0.000 0.000 0.297 267 F C 0.933 176.728 175.800 -0.008 0.000 1.210 267 F CA -1.105 56.901 58.000 0.010 0.000 1.346 267 F CB -0.845 38.200 39.000 0.076 0.000 1.007 267 F HN 0.148 nan 8.300 nan 0.000 0.512 268 N N -0.622 118.118 118.700 0.067 0.000 2.381 268 N HA 0.235 4.975 4.740 -0.000 0.000 0.254 268 N C 1.330 176.865 175.510 0.043 0.000 1.264 268 N CA -0.216 52.862 53.050 0.045 0.000 0.942 268 N CB 0.473 38.965 38.487 0.009 0.000 1.190 268 N HN 0.110 nan 8.380 nan 0.000 0.495 269 G N -2.004 106.821 108.800 0.042 0.000 3.061 269 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.208 269 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.208 269 G C 0.352 175.270 174.900 0.030 0.000 1.175 269 G CA 0.269 45.395 45.100 0.043 0.000 0.812 269 G HN 0.643 nan 8.290 nan 0.000 0.523 270 T N -1.332 113.232 114.554 0.018 0.000 3.019 270 T HA 0.086 4.436 4.350 -0.000 0.000 0.247 270 T C 2.350 177.050 174.700 0.001 0.000 0.992 270 T CA 0.683 62.789 62.100 0.010 0.000 1.036 270 T CB 0.291 69.161 68.868 0.004 0.000 1.063 270 T HN 0.226 nan 8.240 nan 0.000 0.476 271 S N -0.528 115.165 115.700 -0.012 0.000 2.486 271 S HA 0.106 4.576 4.470 -0.000 0.000 0.220 271 S C 0.860 175.446 174.600 -0.023 0.000 1.011 271 S CA -0.018 58.162 58.200 -0.033 0.000 0.921 271 S CB -0.043 63.114 63.200 -0.072 0.000 0.785 271 S HN 0.503 nan 8.310 nan 0.000 0.517 272 C N 3.070 122.371 119.300 0.002 0.000 3.421 272 C HA 0.486 4.946 4.460 -0.000 0.000 0.194 272 C C -1.802 173.222 174.990 0.057 0.000 1.418 272 C CA -1.460 57.579 59.018 0.035 0.000 1.226 272 C CB 0.780 28.532 27.740 0.020 0.000 1.875 272 C HN 0.395 nan 8.230 nan 0.000 0.561 273 P HA -0.104 nan 4.420 nan 0.000 0.222 273 P C 1.599 178.944 177.300 0.075 0.000 1.147 273 P CA 1.184 64.320 63.100 0.059 0.000 0.790 273 P CB 0.231 31.960 31.700 0.049 0.000 0.780 274 S N -0.505 115.254 115.700 0.098 0.000 2.419 274 S HA -0.072 4.397 4.470 -0.000 0.000 0.235 274 S C 1.620 176.298 174.600 0.130 0.000 1.019 274 S CA 0.784 59.066 58.200 0.136 0.000 0.982 274 S CB -0.721 62.608 63.200 0.214 0.000 0.789 274 S HN 0.123 nan 8.310 nan 0.000 0.490 275 L N 1.082 122.353 121.223 0.079 0.000 2.700 275 L HA 0.346 4.686 4.340 -0.000 0.000 0.234 275 L C 1.077 177.977 176.870 0.050 0.000 1.156 275 L CA -0.371 54.488 54.840 0.032 0.000 0.946 275 L CB -0.119 41.906 42.059 -0.057 0.000 1.216 275 L HN 0.247 nan 8.230 nan 0.000 0.493 276 G N -0.724 108.117 108.800 0.068 0.000 2.340 276 G HA2 0.339 4.299 3.960 -0.000 0.000 0.245 276 G HA3 0.339 4.299 3.960 -0.000 0.000 0.245 276 G C 1.120 176.072 174.900 0.087 0.000 1.294 276 G CA 0.478 45.623 45.100 0.075 0.000 0.896 276 G HN 0.407 nan 8.290 nan 0.000 0.522 277 G N 1.233 110.098 108.800 0.107 0.000 2.189 277 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.267 277 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.267 277 G C 0.435 175.428 174.900 0.154 0.000 0.975 277 G CA 0.908 46.101 45.100 0.156 0.000 0.644 277 G HN 0.826 nan 8.290 nan 0.000 0.537 278 K N 1.307 121.731 120.400 0.040 0.000 2.207 278 K HA 0.499 4.819 4.320 -0.000 0.000 0.255 278 K C -2.472 173.981 176.600 -0.244 0.000 0.941 278 K CA -2.182 54.048 56.287 -0.095 0.000 0.825 278 K CB 2.441 34.926 32.500 -0.024 0.000 1.119 278 K HN -0.003 nan 8.250 nan 0.000 0.430 279 P HA -0.010 nan 4.420 nan 0.000 0.267 279 P C -1.222 175.967 177.300 -0.185 0.000 1.205 279 P CA 0.085 62.912 63.100 -0.454 0.000 0.765 279 P CB 0.481 31.795 31.700 -0.642 0.000 0.828 280 K N 3.856 124.200 120.400 -0.094 0.000 2.464 280 K HA 0.408 4.728 4.320 -0.000 0.000 0.252 280 K C -0.207 176.294 176.600 -0.164 0.000 1.000 280 K CA -0.528 55.659 56.287 -0.166 0.000 0.951 280 K CB 0.901 33.374 32.500 -0.045 0.000 1.183 280 K HN 0.435 nan 8.250 nan 0.000 0.445 281 L N 3.492 124.508 121.223 -0.345 0.000 2.312 281 L HA 0.525 4.865 4.340 -0.000 0.000 0.281 281 L C -0.600 175.860 176.870 -0.683 0.000 1.070 281 L CA -0.717 53.958 54.840 -0.274 0.000 0.805 281 L CB 0.365 42.388 42.059 -0.060 0.000 1.174 281 L HN 0.373 nan 8.230 nan 0.000 0.434 282 F N 2.327 122.094 119.950 -0.305 0.000 2.539 282 F HA 0.465 4.992 4.527 -0.000 0.000 0.328 282 F C -0.551 175.061 175.800 -0.313 0.000 1.148 282 F CA -0.430 57.432 58.000 -0.229 0.000 0.940 282 F CB 1.351 40.259 39.000 -0.152 0.000 1.194 282 F HN 0.125 nan 8.300 nan 0.000 0.438 283 F N 4.898 124.981 119.950 0.221 0.000 2.403 283 F HA 0.554 5.081 4.527 -0.000 0.000 0.355 283 F C -0.501 175.432 175.800 0.222 0.000 1.119 283 F CA -0.875 57.278 58.000 0.256 0.000 1.007 283 F CB 1.081 40.206 39.000 0.207 0.000 1.194 283 F HN 0.105 nan 8.300 nan 0.000 0.443 284 I N 3.117 123.896 120.570 0.348 0.000 2.406 284 I HA 0.299 4.468 4.170 -0.000 0.000 0.290 284 I C -0.500 175.659 176.117 0.069 0.000 0.999 284 I CA -0.957 60.484 61.300 0.236 0.000 1.124 284 I CB 1.605 39.793 38.000 0.314 0.000 1.289 284 I HN 0.478 nan 8.210 nan 0.000 0.441 285 Q N 5.526 125.372 119.800 0.078 0.000 2.425 285 Q HA 0.671 5.011 4.340 -0.000 0.000 0.254 285 Q C -1.051 174.934 176.000 -0.024 0.000 1.032 285 Q CA -0.413 55.395 55.803 0.008 0.000 0.798 285 Q CB 1.394 30.229 28.738 0.161 0.000 1.210 285 Q HN 0.710 nan 8.270 nan 0.000 0.491 286 A N 3.737 126.455 122.820 -0.170 0.000 2.644 286 A HA 0.396 4.716 4.320 -0.000 0.000 0.343 286 A C -0.328 177.233 177.584 -0.038 0.000 1.324 286 A CA -0.634 51.358 52.037 -0.075 0.000 0.846 286 A CB -0.184 18.748 19.000 -0.112 0.000 1.128 286 A HN 0.846 nan 8.150 nan 0.000 0.484 287 C N 1.982 121.305 119.300 0.039 0.000 2.517 287 C HA 0.371 4.831 4.460 -0.000 0.000 0.403 287 C C 1.547 176.618 174.990 0.135 0.000 1.467 287 C CA 0.757 59.822 59.018 0.077 0.000 1.542 287 C CB -1.041 26.765 27.740 0.110 0.000 2.482 287 C HN 0.872 nan 8.230 nan 0.000 0.610 317 T N 1.733 116.329 114.554 0.071 0.000 2.916 317 T HA 0.720 5.070 4.350 -0.000 0.000 0.305 317 T C -2.738 172.007 174.700 0.075 0.000 1.119 317 T CA -0.582 61.561 62.100 0.072 0.000 1.008 317 T CB 1.659 70.575 68.868 0.080 0.000 1.129 317 T HN 0.596 nan 8.240 nan 0.000 0.480 318 P HA 0.648 nan 4.420 nan 0.000 0.274 318 P C -1.133 176.179 177.300 0.020 0.000 1.256 318 P CA -0.527 62.522 63.100 -0.086 0.000 0.795 318 P CB 0.380 32.013 31.700 -0.111 0.000 1.038 319 F N -2.270 117.675 119.950 -0.009 0.000 2.685 319 F HA 0.768 5.295 4.527 -0.000 0.000 0.315 319 F C -0.464 175.329 175.800 -0.011 0.000 1.126 319 F CA -1.264 56.732 58.000 -0.007 0.000 0.950 319 F CB 0.649 39.646 39.000 -0.005 0.000 1.360 319 F HN 0.423 nan 8.300 nan 0.000 0.469 334 S N 3.807 119.565 115.700 0.096 0.000 2.399 334 S HA 0.716 5.186 4.470 -0.000 0.000 0.301 334 S C -0.261 174.385 174.600 0.077 0.000 1.093 334 S CA -0.654 57.611 58.200 0.108 0.000 1.077 334 S CB -0.394 62.858 63.200 0.086 0.000 0.980 334 S HN 0.655 nan 8.310 nan 0.000 0.494 335 L N 0.690 121.957 121.223 0.075 0.000 2.611 335 L HA 0.570 4.910 4.340 -0.000 0.000 0.260 335 L C -3.378 173.525 176.870 0.054 0.000 0.924 335 L CA -2.392 52.483 54.840 0.059 0.000 0.901 335 L CB 1.322 43.412 42.059 0.051 0.000 1.369 335 L HN 0.118 nan 8.230 nan 0.000 0.415 336 P HA 0.146 nan 4.420 nan 0.000 0.254 336 P C -0.563 176.772 177.300 0.059 0.000 1.186 336 P CA 0.780 63.921 63.100 0.069 0.000 0.868 336 P CB 0.423 32.175 31.700 0.087 0.000 0.856 337 T N 3.197 117.764 114.554 0.021 0.000 3.041 337 T HA 0.490 4.840 4.350 -0.000 0.000 0.321 337 T C -2.867 171.743 174.700 -0.149 0.000 1.184 337 T CA -2.091 59.994 62.100 -0.025 0.000 1.050 337 T CB 0.746 69.605 68.868 -0.016 0.000 1.159 337 T HN -0.085 nan 8.240 nan 0.000 0.469 338 P HA 0.468 nan 4.420 nan 0.000 0.271 338 P C -1.123 176.186 177.300 0.014 0.000 1.233 338 P CA -0.329 62.659 63.100 -0.185 0.000 0.789 338 P CB 0.511 32.019 31.700 -0.320 0.000 0.951 339 S N 0.642 116.414 115.700 0.120 0.000 2.548 339 S HA 0.266 4.736 4.470 -0.000 0.000 0.276 339 S C -0.946 173.790 174.600 0.226 0.000 1.129 339 S CA -0.502 57.820 58.200 0.204 0.000 0.931 339 S CB 1.071 64.363 63.200 0.154 0.000 1.068 339 S HN 0.631 nan 8.310 nan 0.000 0.480 340 D N 0.983 121.557 120.400 0.290 0.000 2.870 340 D HA -0.144 4.496 4.640 -0.000 0.000 0.228 340 D C -0.559 175.871 176.300 0.217 0.000 1.147 340 D CA 0.889 55.039 54.000 0.250 0.000 0.757 340 D CB -0.842 40.056 40.800 0.163 0.000 1.091 340 D HN 0.288 nan 8.370 nan 0.000 0.429 341 I N 0.412 121.178 120.570 0.327 0.000 2.433 341 I HA 0.475 4.645 4.170 -0.000 0.000 0.292 341 I C -0.171 176.226 176.117 0.466 0.000 1.001 341 I CA -0.674 60.836 61.300 0.351 0.000 1.119 341 I CB 1.477 39.641 38.000 0.273 0.000 1.289 341 I HN -0.112 nan 8.210 nan 0.000 0.438 342 F N 6.697 126.813 119.950 0.277 0.000 2.539 342 F HA 0.571 5.098 4.527 -0.000 0.000 0.328 342 F C -1.081 174.838 175.800 0.200 0.000 1.148 342 F CA -0.508 57.620 58.000 0.213 0.000 0.940 342 F CB 1.449 40.498 39.000 0.081 0.000 1.194 342 F HN 0.077 nan 8.300 nan 0.000 0.438 343 V N 4.677 124.536 119.914 -0.093 0.000 2.448 343 V HA 0.436 4.556 4.120 -0.000 0.000 0.295 343 V C -0.495 175.557 176.094 -0.070 0.000 1.025 343 V CA -0.689 61.673 62.300 0.103 0.000 0.859 343 V CB 1.648 33.673 31.823 0.337 0.000 0.988 343 V HN 0.730 nan 8.190 nan 0.000 0.431 344 S N 5.014 120.766 115.700 0.086 0.000 2.520 344 S HA 0.532 5.002 4.470 -0.000 0.000 0.324 344 S C -1.202 173.545 174.600 0.244 0.000 1.069 344 S CA -0.408 57.889 58.200 0.162 0.000 1.121 344 S CB 0.215 63.651 63.200 0.394 0.000 0.971 344 S HN 0.652 nan 8.310 nan 0.000 0.463 345 Y N 4.424 124.750 120.300 0.045 0.000 2.356 345 Y HA 0.564 5.114 4.550 -0.000 0.000 0.334 345 Y C -0.112 175.762 175.900 -0.043 0.000 0.958 345 Y CA -0.318 57.831 58.100 0.082 0.000 1.196 345 Y CB 1.097 39.706 38.460 0.248 0.000 1.137 345 Y HN 0.593 nan 8.280 nan 0.000 0.485 346 S N 3.264 118.663 115.700 -0.502 0.000 2.473 346 S HA 0.386 4.856 4.470 -0.000 0.000 0.307 346 S C 0.304 174.606 174.600 -0.497 0.000 1.094 346 S CA -0.020 57.836 58.200 -0.574 0.000 1.070 346 S CB 1.017 63.505 63.200 -1.187 0.000 1.019 346 S HN 0.821 nan 8.310 nan 0.000 0.480 347 T N 1.898 116.294 114.554 -0.263 0.000 3.084 347 T HA 0.307 4.657 4.350 -0.000 0.000 0.270 347 T C 0.100 174.793 174.700 -0.011 0.000 1.008 347 T CA -0.314 61.698 62.100 -0.146 0.000 0.900 347 T CB -0.565 68.256 68.868 -0.078 0.000 1.084 347 T HN 0.492 nan 8.240 nan 0.000 0.538 348 F N 4.152 124.041 119.950 -0.100 0.000 2.557 348 F HA 0.297 4.824 4.527 -0.000 0.000 0.384 348 F C -1.755 174.034 175.800 -0.019 0.000 1.057 348 F CA -1.888 56.101 58.000 -0.019 0.000 1.169 348 F CB 1.224 40.278 39.000 0.090 0.000 1.070 348 F HN 0.014 nan 8.300 nan 0.000 0.554 349 P HA 0.115 nan 4.420 nan 0.000 0.251 349 P C 0.364 177.379 177.300 -0.474 0.000 1.223 349 P CA 0.140 63.071 63.100 -0.281 0.000 0.796 349 P CB 0.196 31.718 31.700 -0.296 0.000 1.068 350 G N 0.157 108.710 108.800 -0.411 0.000 2.484 350 G HA2 0.202 4.162 3.960 -0.000 0.000 0.235 350 G HA3 0.202 4.162 3.960 -0.000 0.000 0.235 350 G C -0.641 174.277 174.900 0.029 0.000 1.282 350 G CA -0.030 44.939 45.100 -0.218 0.000 0.857 350 G HN -0.043 nan 8.290 nan 0.000 0.571 351 F N 0.302 120.450 119.950 0.329 0.000 2.483 351 F HA 0.345 4.872 4.527 -0.000 0.000 0.329 351 F C 1.476 177.507 175.800 0.384 0.000 1.064 351 F CA -0.829 57.355 58.000 0.305 0.000 0.986 351 F CB 1.424 40.532 39.000 0.180 0.000 1.218 351 F HN 0.365 nan 8.300 nan 0.000 0.484 352 V N -0.808 119.417 119.914 0.517 0.000 2.380 352 V HA -0.168 3.952 4.120 -0.000 0.000 0.251 352 V C 0.749 177.070 176.094 0.378 0.000 1.063 352 V CA 2.061 64.614 62.300 0.421 0.000 1.055 352 V CB -0.561 31.394 31.823 0.220 0.000 0.657 352 V HN 0.583 nan 8.190 nan 0.000 0.455 353 S N 1.494 117.376 115.700 0.304 0.000 2.528 353 S HA 0.281 4.751 4.470 -0.000 0.000 0.303 353 S C 0.544 175.276 174.600 0.221 0.000 1.123 353 S CA -0.372 57.945 58.200 0.195 0.000 1.138 353 S CB 0.077 63.303 63.200 0.044 0.000 0.984 353 S HN 0.759 nan 8.310 nan 0.000 0.474 354 W N 5.907 127.347 121.300 0.234 0.000 2.316 354 W HA -0.215 4.445 4.660 -0.000 0.000 0.279 354 W C 0.638 177.317 176.519 0.267 0.000 1.208 354 W CA 0.921 58.409 57.345 0.239 0.000 1.182 354 W CB -0.440 29.087 29.460 0.111 0.000 1.134 354 W HN 0.632 nan 8.180 nan 0.000 0.560 355 R N 0.096 120.169 120.500 -0.712 0.000 2.237 355 R HA 0.024 4.364 4.340 -0.000 0.000 0.195 355 R C 0.329 176.439 176.300 -0.316 0.000 0.956 355 R CA 0.310 55.978 56.100 -0.720 0.000 1.029 355 R CB -0.156 29.519 30.300 -1.041 0.000 0.972 355 R HN -0.035 nan 8.270 nan 0.000 0.493 356 D N 1.246 121.488 120.400 -0.263 0.000 2.412 356 D HA 0.126 4.766 4.640 -0.000 0.000 0.224 356 D C -2.102 173.836 176.300 -0.603 0.000 1.093 356 D CA -2.101 51.716 54.000 -0.305 0.000 0.850 356 D CB 1.886 42.560 40.800 -0.210 0.000 1.046 356 D HN -0.128 nan 8.370 nan 0.000 0.507 357 P HA -0.025 nan 4.420 nan 0.000 0.234 357 P C 0.630 177.460 177.300 -0.783 0.000 1.167 357 P CA 0.810 62.972 63.100 -1.563 0.000 0.763 357 P CB 0.331 31.584 31.700 -0.746 0.000 0.835 358 K N -1.060 119.083 120.400 -0.429 0.000 2.367 358 K HA 0.095 4.415 4.320 -0.000 0.000 0.194 358 K C 1.784 178.302 176.600 -0.137 0.000 1.027 358 K CA 0.608 56.769 56.287 -0.211 0.000 1.075 358 K CB 0.033 32.448 32.500 -0.141 0.000 0.845 358 K HN 0.174 nan 8.250 nan 0.000 0.529 359 S N 0.436 116.046 115.700 -0.151 0.000 2.447 359 S HA 0.041 4.511 4.470 -0.000 0.000 0.233 359 S C 1.015 175.640 174.600 0.041 0.000 1.006 359 S CA 0.392 58.572 58.200 -0.033 0.000 0.957 359 S CB -0.215 62.990 63.200 0.010 0.000 0.773 359 S HN 0.375 nan 8.310 nan 0.000 0.507 360 G N 0.411 109.259 108.800 0.079 0.000 2.539 360 G HA2 0.118 4.077 3.960 -0.000 0.000 0.686 360 G HA3 0.118 4.077 3.960 -0.000 0.000 0.686 360 G C -0.607 174.477 174.900 0.307 0.000 1.258 360 G CA -0.425 44.764 45.100 0.149 0.000 0.846 360 G HN 0.829 nan 8.290 nan 0.000 0.647 361 S N -0.389 115.484 115.700 0.287 0.000 2.510 361 S HA 0.256 4.726 4.470 -0.000 0.000 0.279 361 S C 1.225 176.018 174.600 0.322 0.000 1.284 361 S CA 0.918 59.331 58.200 0.356 0.000 1.059 361 S CB 0.296 63.676 63.200 0.300 0.000 0.901 361 S HN 1.195 nan 8.310 nan 0.000 0.491 362 W N 5.864 127.319 121.300 0.259 0.000 2.338 362 W HA -0.191 4.469 4.660 -0.000 0.000 0.304 362 W C 1.723 178.301 176.519 0.098 0.000 1.212 362 W CA 1.723 59.185 57.345 0.194 0.000 1.264 362 W CB -0.653 28.973 29.460 0.278 0.000 1.142 362 W HN 1.001 nan 8.180 nan 0.000 0.512 363 Y N 0.341 120.783 120.300 0.237 0.000 2.181 363 Y HA -0.258 4.292 4.550 -0.000 0.000 0.288 363 Y C 2.195 178.018 175.900 -0.128 0.000 1.146 363 Y CA 2.649 60.747 58.100 -0.002 0.000 1.164 363 Y CB -0.937 37.620 38.460 0.162 0.000 0.982 363 Y HN -0.158 nan 8.280 nan 0.000 0.515 364 V N 0.671 120.496 119.914 -0.147 0.000 2.295 364 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 364 V C 2.387 178.259 176.094 -0.371 0.000 1.049 364 V CA 2.231 64.368 62.300 -0.272 0.000 1.024 364 V CB -0.801 30.994 31.823 -0.047 0.000 0.648 364 V HN 0.410 nan 8.190 nan 0.000 0.447 365 E N 0.699 120.718 120.200 -0.301 0.000 2.058 365 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 365 E C 2.160 178.499 176.600 -0.435 0.000 0.997 365 E CA 2.353 58.562 56.400 -0.317 0.000 0.801 365 E CB -0.685 28.862 29.700 -0.255 0.000 0.746 365 E HN 0.572 nan 8.360 nan 0.000 0.450 366 T N 1.144 115.297 114.554 -0.669 0.000 2.720 366 T HA -0.139 4.210 4.350 -0.000 0.000 0.268 366 T C 1.871 176.308 174.700 -0.438 0.000 1.037 366 T CA 1.286 62.983 62.100 -0.671 0.000 1.144 366 T CB -0.381 67.847 68.868 -1.065 0.000 0.864 366 T HN 0.200 nan 8.240 nan 0.000 0.444 367 L N 0.677 121.576 121.223 -0.540 0.000 2.027 367 L HA -0.117 4.223 4.340 -0.000 0.000 0.206 367 L C 2.408 179.075 176.870 -0.339 0.000 1.074 367 L CA 1.796 56.379 54.840 -0.428 0.000 0.745 367 L CB -0.330 41.323 42.059 -0.677 0.000 0.898 367 L HN 0.140 nan 8.230 nan 0.000 0.433 368 D N -0.246 119.903 120.400 -0.419 0.000 2.104 368 D HA -0.277 4.363 4.640 -0.000 0.000 0.194 368 D C 1.803 178.004 176.300 -0.165 0.000 0.994 368 D CA 1.599 55.386 54.000 -0.355 0.000 0.830 368 D CB -0.061 40.546 40.800 -0.322 0.000 0.959 368 D HN 0.411 nan 8.370 nan 0.000 0.452 369 D N -0.580 119.726 120.400 -0.157 0.000 2.106 369 D HA -0.160 4.480 4.640 -0.000 0.000 0.191 369 D C 2.094 178.405 176.300 0.018 0.000 0.997 369 D CA 0.972 54.919 54.000 -0.088 0.000 0.834 369 D CB -0.204 40.528 40.800 -0.114 0.000 0.956 369 D HN 0.157 nan 8.370 nan 0.000 0.448 370 I N 0.084 120.706 120.570 0.086 0.000 2.208 370 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 370 I C 2.205 178.502 176.117 0.301 0.000 1.097 370 I CA 0.933 62.392 61.300 0.264 0.000 1.363 370 I CB -1.165 36.966 38.000 0.219 0.000 1.051 370 I HN 0.060 nan 8.210 nan 0.000 0.413 371 F N 1.417 121.344 119.950 -0.038 0.000 2.102 371 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 371 F C 2.663 178.416 175.800 -0.077 0.000 1.105 371 F CA 1.758 59.713 58.000 -0.076 0.000 1.239 371 F CB -0.816 38.026 39.000 -0.264 0.000 0.991 371 F HN 0.097 nan 8.300 nan 0.000 0.474 372 E N 0.287 120.522 120.200 0.057 0.000 2.130 372 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 372 E C 1.901 178.421 176.600 -0.134 0.000 0.998 372 E CA 1.824 58.187 56.400 -0.062 0.000 0.806 372 E CB -0.245 29.395 29.700 -0.099 0.000 0.738 372 E HN 0.528 nan 8.360 nan 0.000 0.459 373 Q N -2.236 117.458 119.800 -0.177 0.000 2.339 373 Q HA 0.022 4.362 4.340 -0.000 0.000 0.205 373 Q C 0.923 176.570 176.000 -0.588 0.000 0.925 373 Q CA 0.906 56.410 55.803 -0.498 0.000 0.898 373 Q CB 0.195 28.513 28.738 -0.700 0.000 1.013 373 Q HN 0.416 nan 8.270 nan 0.000 0.504 374 W N -1.435 119.927 121.300 0.103 0.000 2.555 374 W HA 0.432 5.092 4.660 -0.000 0.000 0.324 374 W C 1.766 178.291 176.519 0.011 0.000 0.973 374 W CA 0.018 57.417 57.345 0.091 0.000 1.481 374 W CB 0.268 29.720 29.460 -0.014 0.000 1.064 374 W HN -0.005 nan 8.180 nan 0.000 0.543 375 A N 1.376 124.283 122.820 0.145 0.000 1.940 375 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 375 A C 1.910 179.599 177.584 0.175 0.000 1.176 375 A CA 2.218 54.279 52.037 0.040 0.000 0.631 375 A CB -1.279 17.676 19.000 -0.074 0.000 0.814 375 A HN 0.547 nan 8.150 nan 0.000 0.446 376 H N 0.137 119.255 119.070 0.079 0.000 2.457 376 H HA -0.061 4.495 4.556 -0.000 0.000 0.297 376 H C 1.528 176.939 175.328 0.138 0.000 1.092 376 H CA 1.976 58.079 56.048 0.092 0.000 1.309 376 H CB -0.516 29.260 29.762 0.024 0.000 1.382 376 H HN 0.565 nan 8.280 nan 0.000 0.535 377 S N -1.230 114.159 115.700 -0.517 0.000 2.687 377 S HA 0.238 4.708 4.470 -0.000 0.000 0.247 377 S C 0.153 174.807 174.600 0.091 0.000 1.050 377 S CA -0.759 57.272 58.200 -0.281 0.000 1.063 377 S CB 1.031 63.935 63.200 -0.494 0.000 1.039 377 S HN 0.400 nan 8.310 nan 0.000 0.580 378 E N 2.535 122.818 120.200 0.138 0.000 2.288 378 E HA 0.308 4.658 4.350 -0.000 0.000 0.268 378 E C -1.244 175.306 176.600 -0.083 0.000 0.885 378 E CA -0.911 55.556 56.400 0.111 0.000 0.767 378 E CB 1.443 31.155 29.700 0.021 0.000 1.220 378 E HN 0.482 nan 8.360 nan 0.000 0.427 379 D N 1.809 121.923 120.400 -0.476 0.000 2.377 379 D HA -0.024 4.616 4.640 -0.000 0.000 0.245 379 D C 1.109 177.159 176.300 -0.417 0.000 1.196 379 D CA -0.514 52.988 54.000 -0.830 0.000 0.962 379 D CB 1.502 41.555 40.800 -1.245 0.000 1.127 379 D HN 0.251 nan 8.370 nan 0.000 0.471 380 L N 0.614 121.595 121.223 -0.404 0.000 2.013 380 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 380 L C 2.634 179.372 176.870 -0.220 0.000 1.073 380 L CA 1.951 56.628 54.840 -0.272 0.000 0.753 380 L CB -0.809 41.004 42.059 -0.410 0.000 0.890 380 L HN 0.469 nan 8.230 nan 0.000 0.432 381 Q N -1.290 118.385 119.800 -0.209 0.000 2.061 381 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 381 Q C 2.197 178.168 176.000 -0.047 0.000 0.984 381 Q CA 2.105 57.876 55.803 -0.053 0.000 0.846 381 Q CB -0.196 28.522 28.738 -0.033 0.000 0.902 381 Q HN 0.572 nan 8.270 nan 0.000 0.421 382 S N 0.780 116.410 115.700 -0.116 0.000 2.383 382 S HA -0.073 4.397 4.470 -0.000 0.000 0.227 382 S C 1.964 176.496 174.600 -0.113 0.000 1.026 382 S CA 0.746 58.874 58.200 -0.119 0.000 0.981 382 S CB -0.152 62.958 63.200 -0.149 0.000 0.818 382 S HN 0.267 nan 8.310 nan 0.000 0.472 383 L N 0.972 122.131 121.223 -0.107 0.000 2.017 383 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 383 L C 2.121 179.025 176.870 0.057 0.000 1.073 383 L CA 0.879 55.679 54.840 -0.067 0.000 0.745 383 L CB -0.525 41.417 42.059 -0.194 0.000 0.894 383 L HN 0.296 nan 8.230 nan 0.000 0.432 384 L N -0.375 120.921 121.223 0.121 0.000 2.291 384 L HA -0.145 4.195 4.340 -0.000 0.000 0.214 384 L C 2.345 179.292 176.870 0.129 0.000 1.120 384 L CA 1.384 56.349 54.840 0.208 0.000 0.799 384 L CB -0.756 41.506 42.059 0.338 0.000 0.925 384 L HN 0.349 nan 8.230 nan 0.000 0.446 385 L N -0.459 120.798 121.223 0.057 0.000 2.109 385 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 385 L C 2.799 179.668 176.870 -0.001 0.000 1.086 385 L CA 0.994 55.846 54.840 0.019 0.000 0.760 385 L CB -0.076 41.970 42.059 -0.022 0.000 0.910 385 L HN 0.200 nan 8.230 nan 0.000 0.437 386 R N -1.137 119.341 120.500 -0.036 0.000 2.096 386 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 386 R C 2.097 178.403 176.300 0.010 0.000 1.127 386 R CA 1.376 57.441 56.100 -0.058 0.000 0.968 386 R CB -0.320 29.899 30.300 -0.135 0.000 0.861 386 R HN 0.255 nan 8.270 nan 0.000 0.440 387 V N 0.839 120.782 119.914 0.049 0.000 2.307 387 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 387 V C 2.415 178.574 176.094 0.109 0.000 1.045 387 V CA 1.971 64.311 62.300 0.066 0.000 1.024 387 V CB -0.672 31.217 31.823 0.110 0.000 0.651 387 V HN 0.404 nan 8.190 nan 0.000 0.449 388 A N 0.229 123.115 122.820 0.111 0.000 1.933 388 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 388 A C 2.053 179.685 177.584 0.081 0.000 1.175 388 A CA 2.351 54.448 52.037 0.101 0.000 0.628 388 A CB -0.854 18.190 19.000 0.073 0.000 0.814 388 A HN 0.600 nan 8.150 nan 0.000 0.444 389 N N 0.034 118.768 118.700 0.057 0.000 2.120 389 N HA -0.089 4.651 4.740 -0.000 0.000 0.188 389 N C 1.771 177.329 175.510 0.081 0.000 1.024 389 N CA 1.857 54.934 53.050 0.045 0.000 0.852 389 N CB -0.340 38.154 38.487 0.012 0.000 1.003 389 N HN 0.391 nan 8.380 nan 0.000 0.424 390 A N -0.086 122.801 122.820 0.112 0.000 1.855 390 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 390 A C 2.372 180.136 177.584 0.300 0.000 1.191 390 A CA 1.664 53.822 52.037 0.202 0.000 0.613 390 A CB -1.020 18.085 19.000 0.174 0.000 0.829 390 A HN 0.142 nan 8.150 nan 0.000 0.442 391 V N 0.037 120.129 119.914 0.296 0.000 2.380 391 V HA -0.268 3.852 4.120 -0.000 0.000 0.251 391 V C 2.777 178.899 176.094 0.048 0.000 1.063 391 V CA 2.369 64.764 62.300 0.158 0.000 1.055 391 V CB -1.012 30.882 31.823 0.118 0.000 0.657 391 V HN 0.664 nan 8.190 nan 0.000 0.455 392 S N 0.298 116.046 115.700 0.080 0.000 2.370 392 S HA -0.142 4.328 4.470 -0.000 0.000 0.226 392 S C 1.733 176.359 174.600 0.044 0.000 1.033 392 S CA 1.799 60.033 58.200 0.057 0.000 1.011 392 S CB -0.269 62.960 63.200 0.048 0.000 0.852 392 S HN 0.656 nan 8.310 nan 0.000 0.457 393 V N -0.592 119.352 119.914 0.050 0.000 3.499 393 V HA 0.478 4.597 4.120 -0.000 0.000 0.308 393 V C 1.353 177.450 176.094 0.006 0.000 1.319 393 V CA 0.827 63.149 62.300 0.037 0.000 1.194 393 V CB -0.235 31.621 31.823 0.054 0.000 1.072 393 V HN 0.288 nan 8.190 nan 0.000 0.426 394 K N 0.470 120.843 120.400 -0.046 0.000 2.370 394 K HA 0.569 4.889 4.320 -0.000 0.000 0.194 394 K C 1.074 177.629 176.600 -0.074 0.000 1.070 394 K CA 1.182 57.368 56.287 -0.168 0.000 0.998 394 K CB 0.954 33.108 32.500 -0.578 0.000 0.911 394 K HN 0.552 nan 8.250 nan 0.000 0.533 395 G N -0.337 108.473 108.800 0.016 0.000 2.445 395 G HA2 0.208 4.168 3.960 -0.000 0.000 0.104 395 G HA3 0.208 4.168 3.960 -0.000 0.000 0.104 395 G C -1.333 173.646 174.900 0.132 0.000 0.958 395 G CA -0.165 44.975 45.100 0.067 0.000 1.324 395 G HN 0.041 nan 8.290 nan 0.000 0.549 396 I N 0.117 120.811 120.570 0.206 0.000 6.554 396 I HA -0.047 4.123 4.170 -0.000 0.000 0.127 396 I C -0.619 175.656 176.117 0.263 0.000 1.827 396 I CA 0.022 61.443 61.300 0.202 0.000 2.037 396 I CB -1.970 36.091 38.000 0.101 0.000 3.507 396 I HN 0.827 nan 8.210 nan 0.000 0.169 397 Y N 3.180 123.506 120.300 0.042 0.000 2.498 397 Y HA 0.099 4.648 4.550 -0.000 0.000 0.298 397 Y C 1.751 177.673 175.900 0.037 0.000 0.994 397 Y CA 0.360 58.472 58.100 0.020 0.000 0.958 397 Y CB 0.094 38.550 38.460 -0.007 0.000 1.402 397 Y HN 0.430 nan 8.280 nan 0.000 0.581 398 K N 0.637 121.171 120.400 0.224 0.000 2.079 398 K HA -0.032 4.288 4.320 -0.000 0.000 0.214 398 K C 0.837 177.541 176.600 0.173 0.000 1.024 398 K CA 1.250 57.644 56.287 0.179 0.000 0.948 398 K CB -0.496 32.119 32.500 0.191 0.000 0.830 398 K HN 0.201 nan 8.250 nan 0.000 0.452 399 Q N 0.632 120.570 119.800 0.230 0.000 2.346 399 Q HA -0.216 4.124 4.340 -0.000 0.000 0.302 399 Q C 0.102 176.166 176.000 0.106 0.000 1.196 399 Q CA 0.663 56.560 55.803 0.157 0.000 0.929 399 Q CB -1.189 27.612 28.738 0.105 0.000 1.245 399 Q HN 0.374 nan 8.270 nan 0.000 0.502 400 M N -0.375 119.295 119.600 0.117 0.000 2.626 400 M HA 0.116 4.596 4.480 -0.000 0.000 0.262 400 M C -1.724 174.604 176.300 0.047 0.000 1.256 400 M CA -1.215 54.139 55.300 0.089 0.000 0.981 400 M CB 0.539 33.221 32.600 0.136 0.000 1.492 400 M HN -0.075 nan 8.290 nan 0.000 0.474 401 P HA -0.037 nan 4.420 nan 0.000 0.234 401 P C 0.467 177.723 177.300 -0.073 0.000 1.162 401 P CA 0.629 63.708 63.100 -0.036 0.000 0.759 401 P CB -0.439 31.309 31.700 0.081 0.000 0.813 402 G N 1.484 110.217 108.800 -0.112 0.000 2.465 402 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.310 402 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.310 402 G C 0.559 174.941 174.900 -0.862 0.000 0.299 402 G CA -0.039 44.852 45.100 -0.348 0.000 1.113 402 G HN 0.501 nan 8.290 nan 0.000 0.469 403 C N 2.278 121.209 119.300 -0.615 0.000 2.652 403 C HA 0.711 5.171 4.460 -0.000 0.000 0.412 403 C C 0.318 174.673 174.990 -1.058 0.000 1.294 403 C CA -1.596 56.969 59.018 -0.755 0.000 2.127 403 C CB -0.269 27.213 27.740 -0.431 0.000 2.691 403 C HN 0.499 nan 8.230 nan 0.000 0.615 404 F N 3.315 123.042 119.950 -0.372 0.000 2.359 404 F HA 0.324 4.851 4.527 -0.000 0.000 0.369 404 F C 0.402 175.919 175.800 -0.472 0.000 1.084 404 F CA -0.434 57.391 58.000 -0.292 0.000 1.096 404 F CB 0.245 39.282 39.000 0.062 0.000 1.335 404 F HN 0.704 nan 8.300 nan 0.000 0.457 405 N N 3.154 121.507 118.700 -0.579 0.000 2.439 405 N HA 0.267 5.007 4.740 -0.000 0.000 0.249 405 N C -0.807 174.414 175.510 -0.481 0.000 1.003 405 N CA -0.356 52.438 53.050 -0.425 0.000 0.942 405 N CB 0.274 38.644 38.487 -0.194 0.000 1.115 405 N HN 0.366 nan 8.380 nan 0.000 0.505 406 F N 2.818 122.863 119.950 0.159 0.000 2.805 406 F HA 0.350 4.877 4.527 -0.000 0.000 0.317 406 F C 0.287 176.216 175.800 0.215 0.000 1.146 406 F CA -0.458 57.642 58.000 0.167 0.000 1.265 406 F CB 0.273 39.385 39.000 0.187 0.000 0.992 406 F HN 0.222 nan 8.300 nan 0.000 0.511 407 L N 0.493 121.929 121.223 0.356 0.000 2.436 407 L HA 0.306 4.646 4.340 -0.000 0.000 0.265 407 L C 1.354 178.394 176.870 0.283 0.000 1.168 407 L CA -0.040 55.039 54.840 0.398 0.000 0.815 407 L CB 1.042 43.361 42.059 0.433 0.000 1.109 407 L HN 0.213 nan 8.230 nan 0.000 0.462 408 R N 0.734 121.397 120.500 0.273 0.000 2.308 408 R HA 0.203 4.543 4.340 -0.000 0.000 0.202 408 R C -0.233 176.007 176.300 -0.100 0.000 0.898 408 R CA 0.243 56.396 56.100 0.087 0.000 1.046 408 R CB 0.500 30.861 30.300 0.102 0.000 1.026 408 R HN 0.543 nan 8.270 nan 0.000 0.512 409 K N 0.125 120.344 120.400 -0.303 0.000 2.466 409 K HA 0.362 4.682 4.320 -0.000 0.000 0.260 409 K C -0.928 175.518 176.600 -0.257 0.000 1.011 409 K CA -0.904 55.115 56.287 -0.446 0.000 0.871 409 K CB 2.099 34.059 32.500 -0.900 0.000 1.404 409 K HN -0.214 nan 8.250 nan 0.000 0.450 410 K N 1.128 121.431 120.400 -0.161 0.000 2.270 410 K HA 0.224 4.544 4.320 -0.000 0.000 0.276 410 K C -0.762 175.786 176.600 -0.088 0.000 1.023 410 K CA -0.581 55.625 56.287 -0.134 0.000 0.955 410 K CB 0.501 32.929 32.500 -0.120 0.000 0.975 410 K HN 0.211 nan 8.250 nan 0.000 0.471 411 L N 4.330 125.417 121.223 -0.227 0.000 2.294 411 L HA 0.398 4.737 4.340 -0.000 0.000 0.283 411 L C -1.604 174.963 176.870 -0.505 0.000 1.015 411 L CA -0.176 54.546 54.840 -0.197 0.000 0.831 411 L CB 0.190 42.114 42.059 -0.224 0.000 1.217 411 L HN 0.384 nan 8.230 nan 0.000 0.420 412 F N 5.194 125.064 119.950 -0.133 0.000 2.411 412 F HA 0.475 5.002 4.527 -0.000 0.000 0.352 412 F C 0.116 175.874 175.800 -0.070 0.000 1.123 412 F CA -0.322 57.624 58.000 -0.091 0.000 1.044 412 F CB 0.923 39.913 39.000 -0.017 0.000 1.135 412 F HN 0.291 nan 8.300 nan 0.000 0.461 413 F N 1.768 121.851 119.950 0.221 0.000 2.485 413 F HA 0.201 4.728 4.527 -0.000 0.000 0.327 413 F C 0.665 176.591 175.800 0.210 0.000 1.203 413 F CA -0.448 57.690 58.000 0.231 0.000 1.295 413 F CB 0.573 39.710 39.000 0.229 0.000 1.191 413 F HN 0.230 nan 8.300 nan 0.000 0.588 414 K N 1.699 122.358 120.400 0.432 0.000 2.250 414 K HA 0.219 4.539 4.320 -0.000 0.000 0.280 414 K C -0.623 176.175 176.600 0.330 0.000 1.098 414 K CA -0.324 56.160 56.287 0.329 0.000 0.916 414 K CB -0.166 32.513 32.500 0.297 0.000 1.209 414 K HN 0.644 nan 8.250 nan 0.000 0.461 415 T N 1.479 116.179 114.554 0.243 0.000 2.910 415 T HA 0.239 4.589 4.350 -0.000 0.000 0.293 415 T C 0.397 175.172 174.700 0.125 0.000 1.015 415 T CA -0.469 61.714 62.100 0.137 0.000 1.094 415 T CB 0.895 69.850 68.868 0.145 0.000 0.968 415 T HN 0.688 nan 8.240 nan 0.000 0.521 416 S N 0.000 115.683 115.700 -0.028 0.000 2.498 416 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 416 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 416 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 416 S HN 0.000 nan 8.310 nan 0.000 0.517