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 2ar9_1_C DATA FIRST_RESID 140 DATA SEQUENCE GALESLRGNA DLAYILSMEP CGHCLIINNV NFCRESGLRT RTGSNIDCEK DATA SEQUENCE LRRRFSSLHF MVEVKGDLTA KKMVLALLEL ARQDHGALDC CVVVILSHGC DATA SEQUENCE QASHLQFPGA VYGTDGCPVS VEKIVNIFNG TSCPSLGGKP KLFFIQASXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXLPTPS DATA SEQUENCE DIFVSYSTFP GFVSWRDPKS GSWYVETLDD IFEQWAHSED LQSLLLRVAN DATA SEQUENCE AVSVKGIYKQ MPCIVSMLRK 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 3.961 3.960 0.002 0.000 0.244 140 G C 0.000 174.878 174.900 -0.036 0.000 0.946 140 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 141 A N 0.449 123.253 122.820 -0.027 0.000 2.019 141 A HA 0.232 4.554 4.320 0.002 0.000 0.219 141 A C 2.261 179.822 177.584 -0.038 0.000 1.164 141 A CA 1.846 53.867 52.037 -0.027 0.000 0.644 141 A CB -0.309 18.683 19.000 -0.014 0.000 0.805 141 A HN 0.844 nan 8.150 nan 0.000 0.449 142 L N -0.721 120.475 121.223 -0.044 0.000 2.362 142 L HA -0.049 4.293 4.340 0.002 0.000 0.219 142 L C 1.810 178.592 176.870 -0.148 0.000 1.134 142 L CA 1.803 56.604 54.840 -0.065 0.000 0.807 142 L CB -0.266 41.761 42.059 -0.053 0.000 0.927 142 L HN 0.325 nan 8.230 nan 0.000 0.447 143 E N -1.204 118.921 120.200 -0.125 0.000 2.170 143 E HA -0.030 4.321 4.350 0.002 0.000 0.191 143 E C 2.198 178.722 176.600 -0.126 0.000 0.981 143 E CA 0.960 57.269 56.400 -0.152 0.000 0.830 143 E CB -0.077 29.560 29.700 -0.106 0.000 0.775 143 E HN 0.568 nan 8.360 nan 0.000 0.470 144 S N -0.187 115.464 115.700 -0.083 0.000 2.603 144 S HA 0.091 4.562 4.470 0.002 0.000 0.220 144 S C 1.629 176.197 174.600 -0.054 0.000 0.967 144 S CA 0.016 58.180 58.200 -0.060 0.000 0.920 144 S CB 0.057 63.234 63.200 -0.039 0.000 0.773 144 S HN 0.199 nan 8.310 nan 0.000 0.529 145 L N 0.946 122.127 121.223 -0.070 0.000 2.265 145 L HA 0.270 4.612 4.340 0.002 0.000 0.195 145 L C 2.492 179.335 176.870 -0.046 0.000 1.083 145 L CA 0.436 55.261 54.840 -0.025 0.000 0.798 145 L CB -0.142 41.928 42.059 0.018 0.000 0.989 145 L HN 0.192 nan 8.230 nan 0.000 0.472 146 R N -0.013 120.337 120.500 -0.250 0.000 2.200 146 R HA -0.112 4.230 4.340 0.002 0.000 0.234 146 R C 2.006 178.207 176.300 -0.165 0.000 1.127 146 R CA 1.143 56.986 56.100 -0.428 0.000 0.989 146 R CB -0.512 29.304 30.300 -0.807 0.000 0.869 146 R HN 0.502 nan 8.270 nan 0.000 0.459 147 G N 0.650 109.377 108.800 -0.121 0.000 2.459 147 G HA2 -0.160 3.802 3.960 0.002 0.000 0.213 147 G HA3 -0.160 3.802 3.960 0.002 0.000 0.213 147 G C 0.563 175.441 174.900 -0.036 0.000 1.155 147 G CA -0.357 44.700 45.100 -0.071 0.000 0.811 147 G HN 0.161 nan 8.290 nan 0.000 0.534 148 N N 1.673 120.356 118.700 -0.028 0.000 2.418 148 N HA 0.167 4.909 4.740 0.002 0.000 0.277 148 N C 1.485 176.986 175.510 -0.015 0.000 1.317 148 N CA 0.446 53.485 53.050 -0.018 0.000 0.922 148 N CB 1.201 39.679 38.487 -0.014 0.000 1.194 148 N HN 0.134 nan 8.380 nan 0.000 0.485 149 A N 3.613 126.424 122.820 -0.016 0.000 2.067 149 A HA -0.119 4.202 4.320 0.002 0.000 0.219 149 A C 1.585 179.143 177.584 -0.043 0.000 1.158 149 A CA 1.064 53.090 52.037 -0.017 0.000 0.661 149 A CB 0.046 19.043 19.000 -0.005 0.000 0.801 149 A HN 0.643 nan 8.150 nan 0.000 0.452 150 D N -0.609 119.767 120.400 -0.040 0.000 2.317 150 D HA 0.047 4.688 4.640 0.002 0.000 0.211 150 D C 1.496 177.751 176.300 -0.075 0.000 0.966 150 D CA 0.749 54.717 54.000 -0.052 0.000 0.876 150 D CB 0.167 40.948 40.800 -0.032 0.000 0.927 150 D HN 0.470 nan 8.370 nan 0.000 0.519 151 L N -0.671 120.514 121.223 -0.064 0.000 2.701 151 L HA 0.367 4.708 4.340 0.002 0.000 0.238 151 L C 0.517 177.338 176.870 -0.082 0.000 1.106 151 L CA -0.136 54.666 54.840 -0.063 0.000 0.898 151 L CB 0.690 42.739 42.059 -0.017 0.000 1.188 151 L HN -0.175 nan 8.230 nan 0.000 0.508 152 A N -1.313 121.457 122.820 -0.082 0.000 2.520 152 A HA 0.596 4.917 4.320 0.002 0.000 0.298 152 A C -1.662 175.871 177.584 -0.084 0.000 1.051 152 A CA -0.411 51.594 52.037 -0.053 0.000 0.690 152 A CB 0.635 19.745 19.000 0.182 0.000 1.281 152 A HN 0.057 nan 8.150 nan 0.000 0.402 153 Y N 2.606 122.918 120.300 0.020 0.000 2.697 153 Y HA 0.129 4.680 4.550 0.002 0.000 0.349 153 Y C 0.834 176.749 175.900 0.025 0.000 1.120 153 Y CA -0.121 57.984 58.100 0.008 0.000 1.468 153 Y CB 0.050 38.496 38.460 -0.025 0.000 1.182 153 Y HN 0.358 nan 8.280 nan 0.000 0.525 154 I N 5.795 126.455 120.570 0.149 0.000 2.664 154 I HA -0.103 4.068 4.170 0.002 0.000 0.284 154 I C -0.247 175.921 176.117 0.086 0.000 1.154 154 I CA -0.028 61.328 61.300 0.093 0.000 1.402 154 I CB -0.207 37.827 38.000 0.056 0.000 1.395 154 I HN 0.387 nan 8.210 nan 0.000 0.545 155 L N 7.476 128.737 121.223 0.063 0.000 2.301 155 L HA 0.257 4.599 4.340 0.002 0.000 0.278 155 L C 0.986 177.852 176.870 -0.005 0.000 1.022 155 L CA 0.413 55.270 54.840 0.028 0.000 0.854 155 L CB 1.199 43.273 42.059 0.026 0.000 1.226 155 L HN 0.733 nan 8.230 nan 0.000 0.429 156 S N 2.358 118.056 115.700 -0.004 0.000 2.891 156 S HA 0.247 4.719 4.470 0.002 0.000 0.247 156 S C 1.045 175.636 174.600 -0.015 0.000 1.063 156 S CA -0.329 57.863 58.200 -0.012 0.000 0.857 156 S CB -0.006 63.193 63.200 -0.001 0.000 0.800 156 S HN 0.284 nan 8.310 nan 0.000 0.540 157 M N 1.812 121.406 119.600 -0.010 0.000 1.881 157 M HA 0.269 4.750 4.480 0.002 0.000 0.179 157 M C -0.056 176.238 176.300 -0.010 0.000 1.128 157 M CA 1.115 56.409 55.300 -0.010 0.000 0.743 157 M CB -0.836 31.757 32.600 -0.011 0.000 1.018 157 M HN 0.442 nan 8.290 nan 0.000 0.276 158 E N 0.693 120.886 120.200 -0.012 0.000 2.367 158 E HA 0.445 4.796 4.350 0.002 0.000 0.292 158 E C -2.299 174.282 176.600 -0.032 0.000 0.900 158 E CA -0.995 55.402 56.400 -0.006 0.000 0.807 158 E CB 1.109 30.815 29.700 0.010 0.000 1.337 158 E HN 0.421 nan 8.360 nan 0.000 0.394 159 P HA 0.111 nan 4.420 nan 0.000 0.286 159 P C 0.758 178.000 177.300 -0.098 0.000 1.293 159 P CA -0.483 62.580 63.100 -0.063 0.000 0.770 159 P CB 0.862 32.514 31.700 -0.080 0.000 1.206 160 C N -1.379 117.808 119.300 -0.188 0.000 2.446 160 C HA 0.324 4.785 4.460 0.002 0.000 0.277 160 C C 1.231 176.143 174.990 -0.131 0.000 1.275 160 C CA 1.501 60.364 59.018 -0.258 0.000 1.727 160 C CB -1.344 26.014 27.740 -0.637 0.000 2.010 160 C HN 0.899 nan 8.230 nan 0.000 0.486 161 G N -1.976 106.770 108.800 -0.089 0.000 2.315 161 G HA2 0.298 4.260 3.960 0.002 0.000 0.294 161 G HA3 0.298 4.260 3.960 0.002 0.000 0.294 161 G C -1.629 173.348 174.900 0.129 0.000 1.300 161 G CA -0.620 44.509 45.100 0.047 0.000 0.843 161 G HN 0.353 nan 8.290 nan 0.000 0.527 162 H N -1.350 117.879 119.070 0.264 0.000 2.551 162 H HA 0.528 5.086 4.556 0.002 0.000 0.358 162 H C -0.320 175.080 175.328 0.120 0.000 1.151 162 H CA 0.303 56.457 56.048 0.178 0.000 1.374 162 H CB 1.783 31.615 29.762 0.116 0.000 1.473 162 H HN 0.623 nan 8.280 nan 0.000 0.574 163 C N 5.419 124.819 119.300 0.167 0.000 2.801 163 C HA 0.259 4.721 4.460 0.002 0.000 0.296 163 C C -0.634 174.297 174.990 -0.098 0.000 1.054 163 C CA -0.888 58.064 59.018 -0.110 0.000 1.442 163 C CB -1.463 26.138 27.740 -0.232 0.000 1.860 163 C HN 0.590 nan 8.230 nan 0.000 0.459 164 L N 6.784 127.946 121.223 -0.102 0.000 2.331 164 L HA 0.640 4.982 4.340 0.002 0.000 0.278 164 L C -0.435 176.376 176.870 -0.099 0.000 1.106 164 L CA 0.307 55.111 54.840 -0.061 0.000 0.824 164 L CB 0.553 42.606 42.059 -0.009 0.000 1.142 164 L HN 0.629 nan 8.230 nan 0.000 0.443 165 I N 7.085 127.614 120.570 -0.068 0.000 2.466 165 I HA 0.311 4.482 4.170 0.002 0.000 0.279 165 I C -0.499 175.605 176.117 -0.022 0.000 1.033 165 I CA -0.361 60.900 61.300 -0.065 0.000 1.123 165 I CB 1.148 39.101 38.000 -0.079 0.000 1.237 165 I HN 0.528 nan 8.210 nan 0.000 0.460 166 I N 5.596 126.165 120.570 -0.001 0.000 2.371 166 I HA 0.172 4.343 4.170 0.002 0.000 0.290 166 I C 0.314 176.437 176.117 0.011 0.000 1.028 166 I CA 0.031 61.338 61.300 0.011 0.000 1.345 166 I CB 0.729 38.748 38.000 0.031 0.000 1.407 166 I HN 0.601 nan 8.210 nan 0.000 0.501 167 N N 5.824 124.522 118.700 -0.005 0.000 2.626 167 N HA 0.246 4.987 4.740 0.002 0.000 0.249 167 N C -1.074 174.410 175.510 -0.043 0.000 1.021 167 N CA -0.642 52.401 53.050 -0.011 0.000 0.886 167 N CB 0.529 39.007 38.487 -0.015 0.000 1.149 167 N HN 0.525 nan 8.380 nan 0.000 0.517 168 N N 2.336 121.015 118.700 -0.036 0.000 2.434 168 N HA 0.211 4.953 4.740 0.002 0.000 0.272 168 N C 0.392 175.795 175.510 -0.178 0.000 1.040 168 N CA -0.276 52.683 53.050 -0.152 0.000 0.956 168 N CB 2.228 40.685 38.487 -0.050 0.000 1.108 168 N HN 0.231 nan 8.380 nan 0.000 0.481 169 V N 1.224 120.930 119.914 -0.346 0.000 3.159 169 V HA 0.167 4.288 4.120 0.002 0.000 0.234 169 V C 0.012 175.969 176.094 -0.228 0.000 1.313 169 V CA 0.314 62.516 62.300 -0.163 0.000 1.271 169 V CB 0.205 31.986 31.823 -0.069 0.000 1.053 169 V HN 0.562 nan 8.190 nan 0.000 0.476 170 N N 1.152 119.609 118.700 -0.405 0.000 2.425 170 N HA 0.555 5.296 4.740 0.002 0.000 0.268 170 N C -1.477 173.763 175.510 -0.449 0.000 0.991 170 N CA 0.017 52.926 53.050 -0.236 0.000 0.931 170 N CB 1.687 40.103 38.487 -0.119 0.000 1.130 170 N HN 0.171 nan 8.380 nan 0.000 0.493 171 F N 0.286 120.263 119.950 0.045 0.000 2.575 171 F HA 0.429 4.958 4.527 0.002 0.000 0.330 171 F C 1.198 177.005 175.800 0.012 0.000 1.056 171 F CA -1.257 56.764 58.000 0.035 0.000 0.964 171 F CB 0.594 39.625 39.000 0.052 0.000 1.258 171 F HN 0.404 nan 8.300 nan 0.000 0.484 172 C N 0.473 119.883 119.300 0.183 0.000 2.656 172 C HA 0.340 4.801 4.460 0.002 0.000 0.391 172 C C 2.067 177.099 174.990 0.069 0.000 1.300 172 C CA -0.821 58.251 59.018 0.090 0.000 2.302 172 C CB 0.537 28.311 27.740 0.056 0.000 2.655 172 C HN 1.071 nan 8.230 nan 0.000 0.656 173 R N 0.849 121.371 120.500 0.038 0.000 2.083 173 R HA -0.143 4.198 4.340 0.002 0.000 0.237 173 R C 2.104 178.401 176.300 -0.006 0.000 1.137 173 R CA 2.170 58.279 56.100 0.017 0.000 0.951 173 R CB -0.489 29.817 30.300 0.011 0.000 0.851 173 R HN 0.897 nan 8.270 nan 0.000 0.434 174 E N 0.431 120.626 120.200 -0.007 0.000 2.095 174 E HA -0.228 4.123 4.350 0.002 0.000 0.212 174 E C 1.944 178.512 176.600 -0.054 0.000 1.044 174 E CA 2.242 58.627 56.400 -0.025 0.000 0.857 174 E CB -0.317 29.372 29.700 -0.018 0.000 0.764 174 E HN 0.358 nan 8.360 nan 0.000 0.462 175 S N -1.127 114.532 115.700 -0.068 0.000 2.461 175 S HA 0.062 4.534 4.470 0.002 0.000 0.228 175 S C 1.002 175.506 174.600 -0.161 0.000 1.005 175 S CA 0.659 58.772 58.200 -0.145 0.000 0.942 175 S CB 0.127 63.207 63.200 -0.199 0.000 0.776 175 S HN 0.533 nan 8.310 nan 0.000 0.514 176 G N 1.877 110.619 108.800 -0.097 0.000 2.354 176 G HA2 -0.234 3.728 3.960 0.002 0.000 0.278 176 G HA3 -0.234 3.728 3.960 0.002 0.000 0.278 176 G C -0.509 174.290 174.900 -0.167 0.000 0.953 176 G CA -0.033 45.011 45.100 -0.093 0.000 1.346 176 G HN 0.454 nan 8.290 nan 0.000 0.467 177 L N 1.829 122.946 121.223 -0.176 0.000 2.343 177 L HA 0.438 4.779 4.340 0.002 0.000 0.278 177 L C 1.193 177.991 176.870 -0.121 0.000 0.996 177 L CA -1.123 53.508 54.840 -0.348 0.000 0.831 177 L CB 1.499 43.128 42.059 -0.716 0.000 1.232 177 L HN 0.343 nan 8.230 nan 0.000 0.413 178 R N 1.559 122.001 120.500 -0.096 0.000 2.486 178 R HA -0.029 4.313 4.340 0.002 0.000 0.304 178 R C 0.022 176.464 176.300 0.238 0.000 0.913 178 R CA 0.201 56.340 56.100 0.065 0.000 1.124 178 R CB -0.109 30.223 30.300 0.053 0.000 0.891 178 R HN 0.490 nan 8.270 nan 0.000 0.410 179 T N 4.982 119.676 114.554 0.233 0.000 2.866 179 T HA -0.054 4.297 4.350 0.002 0.000 0.293 179 T C 0.662 175.518 174.700 0.260 0.000 1.005 179 T CA 0.211 62.488 62.100 0.294 0.000 1.162 179 T CB 0.137 69.109 68.868 0.173 0.000 0.968 179 T HN 0.317 nan 8.240 nan 0.000 0.530 180 R N 3.868 124.557 120.500 0.314 0.000 2.474 180 R HA 0.045 4.386 4.340 0.002 0.000 0.339 180 R C 0.340 176.704 176.300 0.106 0.000 1.033 180 R CA 0.031 56.228 56.100 0.161 0.000 0.997 180 R CB -0.376 29.986 30.300 0.104 0.000 0.963 180 R HN 0.529 nan 8.270 nan 0.000 0.438 181 T N 1.542 116.156 114.554 0.101 0.000 2.794 181 T HA 0.222 4.574 4.350 0.002 0.000 0.296 181 T C 0.988 175.726 174.700 0.064 0.000 0.949 181 T CA 0.335 62.482 62.100 0.079 0.000 1.101 181 T CB 1.329 70.247 68.868 0.083 0.000 0.905 181 T HN 0.824 nan 8.240 nan 0.000 0.516 182 G N 2.344 111.172 108.800 0.047 0.000 2.351 182 G HA2 -0.240 3.721 3.960 0.002 0.000 0.297 182 G HA3 -0.240 3.721 3.960 0.002 0.000 0.297 182 G C 0.693 175.614 174.900 0.036 0.000 1.054 182 G CA 0.351 45.473 45.100 0.036 0.000 1.123 182 G HN 0.726 nan 8.290 nan 0.000 0.512 183 S N -0.848 114.869 115.700 0.029 0.000 2.506 183 S HA 0.081 4.552 4.470 0.002 0.000 0.219 183 S C 2.080 176.689 174.600 0.014 0.000 1.031 183 S CA 1.026 59.242 58.200 0.026 0.000 0.911 183 S CB 0.029 63.242 63.200 0.023 0.000 0.812 183 S HN 0.597 nan 8.310 nan 0.000 0.497 184 N N 2.355 121.059 118.700 0.008 0.000 2.354 184 N HA 0.072 4.813 4.740 0.002 0.000 0.179 184 N C 1.746 177.256 175.510 -0.001 0.000 1.021 184 N CA 1.339 54.389 53.050 0.000 0.000 0.887 184 N CB -0.421 38.064 38.487 -0.003 0.000 0.974 184 N HN 0.637 nan 8.380 nan 0.000 0.437 185 I N -1.572 118.999 120.570 0.002 0.000 2.394 185 I HA -0.090 4.082 4.170 0.002 0.000 0.251 185 I C 0.794 176.906 176.117 -0.009 0.000 1.136 185 I CA 1.507 62.804 61.300 -0.005 0.000 1.425 185 I CB -0.158 37.840 38.000 -0.005 0.000 1.079 185 I HN -0.143 nan 8.210 nan 0.000 0.425 186 D N 0.879 121.280 120.400 0.002 0.000 2.110 186 D HA -0.115 4.526 4.640 0.002 0.000 0.202 186 D C 2.279 178.577 176.300 -0.002 0.000 0.975 186 D CA 1.416 55.417 54.000 0.002 0.000 0.839 186 D CB -0.551 40.266 40.800 0.028 0.000 0.996 186 D HN 0.476 nan 8.370 nan 0.000 0.464 187 C N 1.230 120.533 119.300 0.004 0.000 2.386 187 C HA -0.182 4.279 4.460 0.002 0.000 0.279 187 C C 1.276 176.265 174.990 -0.003 0.000 1.208 187 C CA 0.917 59.935 59.018 0.000 0.000 1.747 187 C CB -0.931 26.808 27.740 -0.002 0.000 2.046 187 C HN 0.155 nan 8.230 nan 0.000 0.453 188 E N 0.508 120.705 120.200 -0.006 0.000 2.860 188 E HA 0.100 4.452 4.350 0.002 0.000 0.318 188 E C 0.898 177.489 176.600 -0.014 0.000 1.481 188 E CA 0.321 56.717 56.400 -0.007 0.000 1.613 188 E CB -0.132 29.564 29.700 -0.008 0.000 1.279 188 E HN 0.748 nan 8.360 nan 0.000 0.489 189 K N -0.307 120.083 120.400 -0.016 0.000 3.055 189 K HA 0.111 4.432 4.320 0.002 0.000 0.190 189 K C 1.071 177.650 176.600 -0.037 0.000 1.786 189 K CA -0.045 56.221 56.287 -0.035 0.000 1.423 189 K CB -0.171 32.301 32.500 -0.047 0.000 2.075 189 K HN 0.194 nan 8.250 nan 0.000 0.629 190 L N 2.178 123.395 121.223 -0.011 0.000 2.156 190 L HA 0.031 4.373 4.340 0.002 0.000 0.208 190 L C 2.687 179.638 176.870 0.135 0.000 1.095 190 L CA 1.162 56.038 54.840 0.059 0.000 0.770 190 L CB -0.489 41.621 42.059 0.087 0.000 0.914 190 L HN 0.295 nan 8.230 nan 0.000 0.439 191 R N 0.980 121.518 120.500 0.064 0.000 2.122 191 R HA -0.292 4.049 4.340 0.002 0.000 0.236 191 R C 2.436 178.781 176.300 0.075 0.000 1.129 191 R CA 2.354 58.491 56.100 0.062 0.000 0.925 191 R CB -0.306 30.009 30.300 0.026 0.000 0.850 191 R HN 0.101 nan 8.270 nan 0.000 0.431 192 R N 0.649 121.167 120.500 0.030 0.000 2.088 192 R HA -0.163 4.179 4.340 0.002 0.000 0.232 192 R C 2.416 178.717 176.300 0.002 0.000 1.136 192 R CA 2.267 58.373 56.100 0.011 0.000 0.926 192 R CB -0.897 29.393 30.300 -0.016 0.000 0.837 192 R HN 0.252 nan 8.270 nan 0.000 0.429 193 R N -0.382 120.089 120.500 -0.049 0.000 2.134 193 R HA -0.144 4.197 4.340 0.002 0.000 0.248 193 R C 2.149 178.330 176.300 -0.199 0.000 1.143 193 R CA 2.271 58.279 56.100 -0.153 0.000 0.957 193 R CB -1.046 29.087 30.300 -0.278 0.000 0.867 193 R HN 0.412 nan 8.270 nan 0.000 0.441 194 F N -0.141 119.767 119.950 -0.069 0.000 2.456 194 F HA -0.022 4.506 4.527 0.002 0.000 0.298 194 F C 2.444 178.359 175.800 0.192 0.000 1.104 194 F CA 1.186 59.185 58.000 -0.001 0.000 1.435 194 F CB -0.064 38.844 39.000 -0.154 0.000 1.078 194 F HN 0.163 nan 8.300 nan 0.000 0.546 195 S N -1.484 114.361 115.700 0.242 0.000 2.414 195 S HA -0.166 4.306 4.470 0.002 0.000 0.227 195 S C 2.126 176.789 174.600 0.106 0.000 1.022 195 S CA 0.904 59.207 58.200 0.172 0.000 0.958 195 S CB -0.762 62.492 63.200 0.090 0.000 0.797 195 S HN 0.321 nan 8.310 nan 0.000 0.493 196 S N 1.565 117.310 115.700 0.074 0.000 2.423 196 S HA 0.148 4.620 4.470 0.002 0.000 0.231 196 S C 1.434 176.126 174.600 0.153 0.000 1.014 196 S CA 0.399 58.629 58.200 0.050 0.000 0.965 196 S CB -0.602 62.598 63.200 0.002 0.000 0.785 196 S HN 0.595 nan 8.310 nan 0.000 0.495 197 L N 1.243 122.559 121.223 0.153 0.000 2.653 197 L HA 0.328 4.670 4.340 0.002 0.000 0.232 197 L C -0.133 176.792 176.870 0.092 0.000 1.169 197 L CA 0.030 54.947 54.840 0.129 0.000 0.951 197 L CB -0.918 41.120 42.059 -0.035 0.000 1.181 197 L HN 0.514 nan 8.230 nan 0.000 0.460 198 H N -1.605 117.389 119.070 -0.127 0.000 2.960 198 H HA -0.139 4.419 4.556 0.002 0.000 0.325 198 H C -0.731 174.345 175.328 -0.419 0.000 1.301 198 H CA -0.056 55.850 56.048 -0.237 0.000 1.190 198 H CB -1.993 27.609 29.762 -0.268 0.000 1.462 198 H HN 0.199 nan 8.280 nan 0.000 0.442 199 F N 0.610 120.645 119.950 0.142 0.000 2.493 199 F HA 0.330 4.858 4.527 0.002 0.000 0.329 199 F C 0.871 176.710 175.800 0.065 0.000 1.126 199 F CA -0.970 57.093 58.000 0.106 0.000 0.937 199 F CB 1.320 40.410 39.000 0.150 0.000 1.146 199 F HN 0.002 nan 8.300 nan 0.000 0.442 200 M N 4.460 124.178 119.600 0.196 0.000 2.869 200 M HA 0.141 4.623 4.480 0.002 0.000 0.299 200 M C -0.637 175.773 176.300 0.183 0.000 1.508 200 M CA -0.089 55.298 55.300 0.146 0.000 1.551 200 M CB -0.412 32.260 32.600 0.121 0.000 1.384 200 M HN 0.216 nan 8.290 nan 0.000 0.491 201 V N 2.856 122.858 119.914 0.147 0.000 2.637 201 V HA 0.098 4.220 4.120 0.002 0.000 0.296 201 V C 0.329 176.459 176.094 0.060 0.000 1.046 201 V CA 0.049 62.404 62.300 0.093 0.000 1.066 201 V CB 1.054 32.924 31.823 0.078 0.000 0.968 201 V HN 0.708 nan 8.190 nan 0.000 0.483 202 E N 3.615 123.835 120.200 0.032 0.000 2.246 202 E HA 0.551 4.902 4.350 0.002 0.000 0.266 202 E C -1.708 174.891 176.600 -0.002 0.000 0.880 202 E CA -0.509 55.901 56.400 0.017 0.000 0.762 202 E CB 2.167 31.875 29.700 0.014 0.000 1.180 202 E HN 0.449 nan 8.360 nan 0.000 0.416 203 V N 4.168 124.080 119.914 -0.003 0.000 2.612 203 V HA 0.478 4.599 4.120 0.002 0.000 0.301 203 V C -0.344 175.744 176.094 -0.010 0.000 1.046 203 V CA -0.557 61.737 62.300 -0.010 0.000 0.946 203 V CB 1.748 33.566 31.823 -0.009 0.000 1.003 203 V HN 0.618 nan 8.190 nan 0.000 0.459 204 K N 2.607 123.000 120.400 -0.011 0.000 2.637 204 K HA 0.534 4.855 4.320 0.002 0.000 0.248 204 K C -0.072 176.517 176.600 -0.018 0.000 0.971 204 K CA -0.379 55.901 56.287 -0.012 0.000 0.858 204 K CB 2.166 34.662 32.500 -0.006 0.000 1.170 204 K HN 0.888 nan 8.250 nan 0.000 0.443 205 G N 0.887 109.671 108.800 -0.027 0.000 2.522 205 G HA2 0.203 4.165 3.960 0.002 0.000 0.304 205 G HA3 0.203 4.165 3.960 0.002 0.000 0.304 205 G C -0.453 174.409 174.900 -0.062 0.000 1.210 205 G CA -0.432 44.642 45.100 -0.044 0.000 0.960 205 G HN 0.687 nan 8.290 nan 0.000 0.497 206 D N -0.638 119.698 120.400 -0.105 0.000 2.916 206 D HA -0.153 4.489 4.640 0.002 0.000 0.211 206 D C -0.051 176.192 176.300 -0.094 0.000 1.260 206 D CA 0.927 54.835 54.000 -0.153 0.000 0.711 206 D CB -0.559 40.147 40.800 -0.157 0.000 0.915 206 D HN 0.130 nan 8.370 nan 0.000 0.391 207 L N 1.208 122.394 121.223 -0.060 0.000 2.272 207 L HA 0.214 4.555 4.340 0.002 0.000 0.289 207 L C 1.509 178.383 176.870 0.007 0.000 1.032 207 L CA -0.650 54.179 54.840 -0.019 0.000 0.810 207 L CB 1.506 43.566 42.059 0.003 0.000 1.205 207 L HN 0.156 nan 8.230 nan 0.000 0.422 208 T N 0.031 114.593 114.554 0.013 0.000 2.802 208 T HA 0.194 4.546 4.350 0.002 0.000 0.305 208 T C 1.399 176.135 174.700 0.058 0.000 1.053 208 T CA 0.045 62.171 62.100 0.042 0.000 1.058 208 T CB 1.387 70.273 68.868 0.031 0.000 0.988 208 T HN 0.657 nan 8.240 nan 0.000 0.539 209 A N 1.648 124.518 122.820 0.083 0.000 1.869 209 A HA -0.204 4.118 4.320 0.002 0.000 0.218 209 A C 2.349 179.962 177.584 0.049 0.000 1.203 209 A CA 2.510 54.595 52.037 0.079 0.000 0.638 209 A CB -1.219 17.835 19.000 0.090 0.000 0.831 209 A HN 1.048 nan 8.150 nan 0.000 0.450 210 K N -0.324 120.099 120.400 0.038 0.000 2.020 210 K HA -0.243 4.078 4.320 0.002 0.000 0.212 210 K C 2.142 178.752 176.600 0.017 0.000 1.050 210 K CA 2.029 58.329 56.287 0.023 0.000 0.929 210 K CB -0.247 32.264 32.500 0.018 0.000 0.714 210 K HN 0.493 nan 8.250 nan 0.000 0.443 211 K N 0.240 120.650 120.400 0.018 0.000 1.991 211 K HA -0.151 4.170 4.320 0.002 0.000 0.212 211 K C 2.297 178.907 176.600 0.016 0.000 1.049 211 K CA 2.191 58.485 56.287 0.012 0.000 0.932 211 K CB -0.225 32.280 32.500 0.008 0.000 0.717 211 K HN 0.199 nan 8.250 nan 0.000 0.441 212 M N 0.617 120.233 119.600 0.026 0.000 2.124 212 M HA -0.284 4.197 4.480 0.002 0.000 0.253 212 M C 2.226 178.544 176.300 0.031 0.000 1.077 212 M CA 1.764 57.085 55.300 0.036 0.000 1.085 212 M CB -0.660 31.970 32.600 0.051 0.000 1.320 212 M HN -0.000 nan 8.290 nan 0.000 0.404 213 V N 0.386 120.312 119.914 0.020 0.000 2.295 213 V HA -0.267 3.854 4.120 0.002 0.000 0.246 213 V C 2.244 178.331 176.094 -0.012 0.000 1.049 213 V CA 1.808 64.108 62.300 0.001 0.000 1.024 213 V CB -0.732 31.088 31.823 -0.005 0.000 0.648 213 V HN 0.482 nan 8.190 nan 0.000 0.447 214 L N -0.024 121.195 121.223 -0.006 0.000 2.131 214 L HA -0.150 4.192 4.340 0.002 0.000 0.210 214 L C 2.698 179.564 176.870 -0.006 0.000 1.092 214 L CA 1.334 56.167 54.840 -0.011 0.000 0.759 214 L CB -0.737 41.318 42.059 -0.006 0.000 0.903 214 L HN 0.375 nan 8.230 nan 0.000 0.435 215 A N 0.250 123.075 122.820 0.008 0.000 1.855 215 A HA -0.162 4.160 4.320 0.002 0.000 0.215 215 A C 2.229 179.837 177.584 0.040 0.000 1.191 215 A CA 1.373 53.422 52.037 0.020 0.000 0.613 215 A CB -0.696 18.321 19.000 0.028 0.000 0.829 215 A HN 0.320 nan 8.150 nan 0.000 0.442 216 L N -0.637 120.616 121.223 0.051 0.000 2.046 216 L HA -0.174 4.168 4.340 0.002 0.000 0.208 216 L C 2.616 179.437 176.870 -0.082 0.000 1.077 216 L CA 1.024 55.911 54.840 0.078 0.000 0.747 216 L CB -0.515 41.591 42.059 0.079 0.000 0.896 216 L HN 0.378 nan 8.230 nan 0.000 0.432 217 L N -0.468 120.694 121.223 -0.102 0.000 2.042 217 L HA -0.252 4.090 4.340 0.002 0.000 0.210 217 L C 2.579 179.404 176.870 -0.075 0.000 1.076 217 L CA 1.406 56.167 54.840 -0.131 0.000 0.749 217 L CB -0.446 41.562 42.059 -0.084 0.000 0.893 217 L HN 0.316 nan 8.230 nan 0.000 0.432 218 E N -0.197 119.987 120.200 -0.027 0.000 2.031 218 E HA -0.289 4.062 4.350 0.002 0.000 0.193 218 E C 2.102 178.719 176.600 0.028 0.000 0.994 218 E CA 1.293 57.690 56.400 -0.006 0.000 0.800 218 E CB -0.277 29.418 29.700 -0.009 0.000 0.752 218 E HN 0.226 nan 8.360 nan 0.000 0.447 219 L N 1.110 122.376 121.223 0.072 0.000 2.064 219 L HA -0.250 4.091 4.340 0.002 0.000 0.216 219 L C 2.139 179.223 176.870 0.358 0.000 1.077 219 L CA 2.259 57.210 54.840 0.185 0.000 0.766 219 L CB -0.530 41.722 42.059 0.322 0.000 0.890 219 L HN 0.096 nan 8.230 nan 0.000 0.435 220 A N -1.566 121.391 122.820 0.229 0.000 2.206 220 A HA -0.048 4.274 4.320 0.002 0.000 0.211 220 A C 2.095 179.760 177.584 0.136 0.000 1.158 220 A CA 0.644 52.786 52.037 0.176 0.000 0.761 220 A CB -0.425 18.432 19.000 -0.238 0.000 0.801 220 A HN 0.405 nan 8.150 nan 0.000 0.473 221 R N 0.127 120.685 120.500 0.095 0.000 2.090 221 R HA 0.084 4.426 4.340 0.002 0.000 0.219 221 R C 0.692 177.050 176.300 0.096 0.000 1.100 221 R CA 0.327 56.467 56.100 0.067 0.000 0.991 221 R CB -0.951 29.363 30.300 0.024 0.000 0.893 221 R HN 0.650 nan 8.270 nan 0.000 0.443 222 Q N 1.402 121.252 119.800 0.083 0.000 2.450 222 Q HA -0.083 4.259 4.340 0.002 0.000 0.294 222 Q C -0.049 176.008 176.000 0.095 0.000 1.129 222 Q CA 0.528 56.345 55.803 0.023 0.000 0.970 222 Q CB 0.283 28.943 28.738 -0.129 0.000 1.294 222 Q HN 0.009 nan 8.270 nan 0.000 0.453 223 D N 0.450 120.875 120.400 0.041 0.000 2.339 223 D HA 0.010 4.652 4.640 0.002 0.000 0.241 223 D C -0.167 176.166 176.300 0.054 0.000 1.183 223 D CA 0.052 54.106 54.000 0.090 0.000 0.859 223 D CB 0.476 41.313 40.800 0.062 0.000 1.067 223 D HN 0.561 nan 8.370 nan 0.000 0.484 224 H N 2.539 121.682 119.070 0.121 0.000 2.529 224 H HA 0.114 4.671 4.556 0.002 0.000 0.277 224 H C 1.777 177.143 175.328 0.063 0.000 1.004 224 H CA 0.274 56.389 56.048 0.112 0.000 1.167 224 H CB 0.785 30.623 29.762 0.126 0.000 1.445 224 H HN 0.597 nan 8.280 nan 0.000 0.554 225 G N 1.534 110.426 108.800 0.153 0.000 2.606 225 G HA2 -0.335 3.626 3.960 0.002 0.000 0.221 225 G HA3 -0.335 3.626 3.960 0.002 0.000 0.221 225 G C 1.467 176.409 174.900 0.070 0.000 1.152 225 G CA 0.985 46.144 45.100 0.098 0.000 0.765 225 G HN 0.430 nan 8.290 nan 0.000 0.595 226 A N -0.477 122.373 122.820 0.049 0.000 2.579 226 A HA 0.679 5.001 4.320 0.002 0.000 0.273 226 A C 0.290 177.881 177.584 0.012 0.000 1.363 226 A CA -0.176 51.875 52.037 0.024 0.000 0.953 226 A CB -0.202 18.803 19.000 0.008 0.000 1.034 226 A HN 0.302 nan 8.150 nan 0.000 0.536 227 L N -1.992 119.255 121.223 0.041 0.000 2.327 227 L HA 0.520 4.862 4.340 0.002 0.000 0.258 227 L C -0.137 176.766 176.870 0.054 0.000 1.024 227 L CA -0.815 54.047 54.840 0.036 0.000 0.825 227 L CB 1.777 43.871 42.059 0.059 0.000 1.386 227 L HN 0.044 nan 8.230 nan 0.000 0.417 228 D N -0.655 119.772 120.400 0.045 0.000 2.498 228 D HA 0.176 4.817 4.640 0.002 0.000 0.223 228 D C -0.381 175.938 176.300 0.032 0.000 1.125 228 D CA 0.436 54.460 54.000 0.041 0.000 0.835 228 D CB 1.309 42.129 40.800 0.034 0.000 1.086 228 D HN 0.368 nan 8.370 nan 0.000 0.510 229 C N 0.097 119.447 119.300 0.083 0.000 3.285 229 C HA 0.679 5.140 4.460 0.002 0.000 0.325 229 C C -1.445 173.638 174.990 0.155 0.000 1.304 229 C CA -0.752 58.320 59.018 0.089 0.000 1.319 229 C CB 1.066 28.911 27.740 0.175 0.000 1.640 229 C HN 0.317 nan 8.230 nan 0.000 0.477 230 C N 3.768 123.058 119.300 -0.015 0.000 2.626 230 C HA 0.907 5.368 4.460 0.002 0.000 0.310 230 C C -1.016 173.778 174.990 -0.326 0.000 1.191 230 C CA -0.089 58.860 59.018 -0.115 0.000 1.517 230 C CB 0.919 28.478 27.740 -0.302 0.000 2.102 230 C HN 0.887 nan 8.230 nan 0.000 0.479 231 V N 5.577 125.264 119.914 -0.378 0.000 2.531 231 V HA 0.617 4.739 4.120 0.002 0.000 0.301 231 V C -0.586 175.196 176.094 -0.521 0.000 1.034 231 V CA -0.446 61.540 62.300 -0.524 0.000 0.865 231 V CB 1.673 33.036 31.823 -0.765 0.000 0.995 231 V HN 0.723 nan 8.190 nan 0.000 0.424 232 V N 5.250 124.830 119.914 -0.556 0.000 2.444 232 V HA 0.542 4.663 4.120 0.002 0.000 0.294 232 V C -0.452 175.576 176.094 -0.109 0.000 1.022 232 V CA -0.569 61.531 62.300 -0.333 0.000 0.850 232 V CB 2.084 33.727 31.823 -0.301 0.000 0.992 232 V HN 0.605 nan 8.190 nan 0.000 0.426 233 V N 6.568 126.436 119.914 -0.078 0.000 2.448 233 V HA 0.544 4.665 4.120 0.002 0.000 0.295 233 V C -0.364 175.759 176.094 0.048 0.000 1.025 233 V CA -0.368 61.949 62.300 0.028 0.000 0.859 233 V CB 1.923 33.694 31.823 -0.088 0.000 0.988 233 V HN 0.704 nan 8.190 nan 0.000 0.431 234 I N 6.280 126.907 120.570 0.095 0.000 2.382 234 I HA 0.440 4.612 4.170 0.002 0.000 0.286 234 I C -0.732 175.437 176.117 0.085 0.000 1.002 234 I CA -0.370 60.977 61.300 0.079 0.000 1.135 234 I CB 1.543 39.590 38.000 0.078 0.000 1.288 234 I HN 0.314 nan 8.210 nan 0.000 0.448 235 L N 6.242 127.507 121.223 0.071 0.000 2.280 235 L HA 0.647 4.988 4.340 0.002 0.000 0.287 235 L C 0.109 177.019 176.870 0.067 0.000 1.023 235 L CA 0.015 54.898 54.840 0.070 0.000 0.819 235 L CB 1.447 43.539 42.059 0.056 0.000 1.212 235 L HN 0.729 nan 8.230 nan 0.000 0.420 236 S N 1.212 116.948 115.700 0.059 0.000 2.764 236 S HA 0.370 4.842 4.470 0.002 0.000 0.289 236 S C -1.560 173.024 174.600 -0.026 0.000 1.235 236 S CA -0.696 57.558 58.200 0.090 0.000 1.081 236 S CB 0.959 64.278 63.200 0.198 0.000 1.319 236 S HN 0.613 nan 8.310 nan 0.000 0.492 237 H N 0.005 119.163 119.070 0.147 0.000 2.479 237 H HA 0.695 5.253 4.556 0.002 0.000 0.335 237 H C 0.549 175.842 175.328 -0.057 0.000 1.142 237 H CA 0.431 56.493 56.048 0.024 0.000 1.234 237 H CB 1.255 30.996 29.762 -0.034 0.000 1.503 237 H HN 0.875 nan 8.280 nan 0.000 0.510 238 G N -0.387 108.402 108.800 -0.018 0.000 3.085 238 G HA2 0.603 4.564 3.960 0.002 0.000 0.264 238 G HA3 0.603 4.564 3.960 0.002 0.000 0.264 238 G C -0.812 173.914 174.900 -0.289 0.000 1.206 238 G CA -0.032 44.915 45.100 -0.255 0.000 0.809 238 G HN 0.992 nan 8.290 nan 0.000 0.592 239 C N -1.975 117.174 119.300 -0.251 0.000 2.854 239 C HA 0.532 4.993 4.460 0.002 0.000 0.317 239 C C -0.646 174.227 174.990 -0.196 0.000 1.273 239 C CA -0.797 58.107 59.018 -0.190 0.000 1.203 239 C CB 0.609 28.250 27.740 -0.165 0.000 1.308 239 C HN 1.278 nan 8.230 nan 0.000 0.468 240 Q N 2.574 122.274 119.800 -0.167 0.000 2.471 240 Q HA 0.684 5.025 4.340 0.002 0.000 0.223 240 Q C -0.166 175.757 176.000 -0.129 0.000 1.045 240 Q CA 0.191 55.883 55.803 -0.184 0.000 0.956 240 Q CB 0.959 29.602 28.738 -0.158 0.000 1.249 240 Q HN 2.310 nan 8.270 nan 0.000 0.549 241 A N 0.901 123.662 122.820 -0.099 0.000 2.577 241 A HA 0.456 4.777 4.320 0.002 0.000 0.297 241 A C -0.701 176.936 177.584 0.088 0.000 1.060 241 A CA -0.663 51.356 52.037 -0.029 0.000 0.697 241 A CB 1.480 20.445 19.000 -0.058 0.000 1.281 241 A HN 0.847 nan 8.150 nan 0.000 0.402 242 S N 2.787 118.527 115.700 0.068 0.000 2.552 242 S HA 0.491 4.963 4.470 0.002 0.000 0.289 242 S C 0.131 174.812 174.600 0.135 0.000 1.304 242 S CA 0.510 58.751 58.200 0.068 0.000 1.063 242 S CB -0.189 63.017 63.200 0.009 0.000 0.848 242 S HN 1.472 nan 8.310 nan 0.000 0.499 243 H N 0.821 119.864 119.070 -0.045 0.000 2.990 243 H HA 0.445 5.002 4.556 0.002 0.000 0.336 243 H C -0.558 174.745 175.328 -0.042 0.000 1.306 243 H CA -1.213 54.813 56.048 -0.036 0.000 1.118 243 H CB 0.458 30.197 29.762 -0.039 0.000 1.856 243 H HN 0.537 nan 8.280 nan 0.000 0.538 244 L N -0.864 120.361 121.223 0.004 0.000 2.500 244 L HA 0.121 4.463 4.340 0.002 0.000 0.219 244 L C 1.676 178.516 176.870 -0.050 0.000 1.057 244 L CA 0.718 55.516 54.840 -0.070 0.000 0.854 244 L CB 0.194 42.241 42.059 -0.021 0.000 1.078 244 L HN 0.536 nan 8.230 nan 0.000 0.480 245 Q N -0.705 119.113 119.800 0.030 0.000 2.563 245 Q HA 0.229 4.571 4.340 0.002 0.000 0.236 245 Q C -0.491 175.266 176.000 -0.406 0.000 0.792 245 Q CA 0.383 56.059 55.803 -0.213 0.000 0.960 245 Q CB 0.705 29.249 28.738 -0.323 0.000 1.304 245 Q HN 0.166 nan 8.270 nan 0.000 0.566 246 F N 3.386 123.381 119.950 0.075 0.000 2.375 246 F HA 0.514 5.043 4.527 0.002 0.000 0.361 246 F C -2.064 173.491 175.800 -0.408 0.000 1.117 246 F CA -2.489 55.456 58.000 -0.092 0.000 1.037 246 F CB 1.454 40.402 39.000 -0.086 0.000 1.192 246 F HN 0.016 nan 8.300 nan 0.000 0.452 247 P HA 0.329 nan 4.420 nan 0.000 0.272 247 P C 0.173 177.132 177.300 -0.568 0.000 1.240 247 P CA 0.156 62.478 63.100 -1.296 0.000 0.791 247 P CB 1.160 32.141 31.700 -1.199 0.000 0.978 248 G N -0.676 107.849 108.800 -0.457 0.000 2.712 248 G HA2 0.348 4.310 3.960 0.002 0.000 0.686 248 G HA3 0.348 4.310 3.960 0.002 0.000 0.686 248 G C -1.109 173.706 174.900 -0.141 0.000 1.321 248 G CA -0.258 44.685 45.100 -0.262 0.000 0.813 248 G HN 0.718 nan 8.290 nan 0.000 0.599 249 A N -0.496 122.230 122.820 -0.156 0.000 2.587 249 A HA 1.090 5.411 4.320 0.002 0.000 0.293 249 A C 0.003 177.442 177.584 -0.242 0.000 1.087 249 A CA 0.198 52.135 52.037 -0.167 0.000 0.692 249 A CB 1.825 20.717 19.000 -0.180 0.000 1.291 249 A HN 2.497 nan 8.150 nan 0.000 0.407 250 V N -1.755 118.034 119.914 -0.209 0.000 2.914 250 V HA 0.763 4.885 4.120 0.002 0.000 0.314 250 V C -1.087 174.906 176.094 -0.168 0.000 1.084 250 V CA -0.978 61.202 62.300 -0.199 0.000 0.963 250 V CB 1.256 33.058 31.823 -0.035 0.000 1.025 250 V HN 0.788 nan 8.190 nan 0.000 0.432 251 Y N 1.334 121.695 120.300 0.102 0.000 2.330 251 Y HA 0.702 5.254 4.550 0.002 0.000 0.336 251 Y C 1.269 177.305 175.900 0.228 0.000 1.036 251 Y CA -0.164 58.015 58.100 0.132 0.000 1.125 251 Y CB 2.021 40.536 38.460 0.093 0.000 1.194 251 Y HN 1.033 nan 8.280 nan 0.000 0.469 252 G N 0.185 109.203 108.800 0.364 0.000 2.621 252 G HA2 0.066 4.028 3.960 0.002 0.000 0.271 252 G HA3 0.066 4.028 3.960 0.002 0.000 0.271 252 G C 0.952 176.065 174.900 0.355 0.000 1.236 252 G CA -0.159 45.096 45.100 0.259 0.000 0.958 252 G HN 0.634 nan 8.290 nan 0.000 0.512 253 T N -1.051 113.595 114.554 0.153 0.000 2.995 253 T HA -0.122 4.229 4.350 0.002 0.000 0.269 253 T C 1.865 176.676 174.700 0.186 0.000 1.091 253 T CA 1.850 63.982 62.100 0.054 0.000 1.128 253 T CB -0.397 68.350 68.868 -0.201 0.000 0.891 253 T HN 0.607 nan 8.240 nan 0.000 0.492 254 D N 0.015 120.495 120.400 0.134 0.000 2.312 254 D HA 0.134 4.775 4.640 0.002 0.000 0.211 254 D C 1.654 178.010 176.300 0.093 0.000 0.964 254 D CA 1.112 55.169 54.000 0.094 0.000 0.877 254 D CB -0.828 40.009 40.800 0.062 0.000 0.924 254 D HN 0.565 nan 8.370 nan 0.000 0.515 255 G N -0.568 108.314 108.800 0.136 0.000 2.176 255 G HA2 -0.266 3.696 3.960 0.002 0.000 0.232 255 G HA3 -0.266 3.696 3.960 0.002 0.000 0.232 255 G C 0.300 175.193 174.900 -0.011 0.000 0.986 255 G CA 0.010 45.101 45.100 -0.015 0.000 0.643 255 G HN 0.637 nan 8.290 nan 0.000 0.522 256 C N 3.517 122.882 119.300 0.109 0.000 2.539 256 C HA 0.699 5.160 4.460 0.002 0.000 0.392 256 C C -1.576 173.584 174.990 0.284 0.000 1.269 256 C CA -1.329 57.774 59.018 0.141 0.000 2.250 256 C CB 0.837 28.634 27.740 0.095 0.000 2.584 256 C HN 0.422 nan 8.230 nan 0.000 0.589 257 P HA 0.349 nan 4.420 nan 0.000 0.290 257 P C -1.420 175.929 177.300 0.082 0.000 1.276 257 P CA -0.046 63.185 63.100 0.220 0.000 0.808 257 P CB 1.211 33.034 31.700 0.205 0.000 0.966 258 V N 2.842 122.769 119.914 0.022 0.000 2.443 258 V HA 0.204 4.325 4.120 0.002 0.000 0.293 258 V C 0.743 176.817 176.094 -0.033 0.000 1.021 258 V CA -0.578 61.726 62.300 0.007 0.000 0.848 258 V CB 1.405 33.243 31.823 0.023 0.000 0.998 258 V HN 0.716 nan 8.190 nan 0.000 0.424 259 S N 3.803 119.486 115.700 -0.029 0.000 2.579 259 S HA 0.287 4.759 4.470 0.002 0.000 0.275 259 S C 1.143 175.713 174.600 -0.050 0.000 1.345 259 S CA -0.455 57.721 58.200 -0.041 0.000 1.031 259 S CB 1.618 64.809 63.200 -0.016 0.000 0.892 259 S HN 0.371 nan 8.310 nan 0.000 0.529 260 V N 1.845 121.726 119.914 -0.055 0.000 2.358 260 V HA -0.143 3.978 4.120 0.002 0.000 0.246 260 V C 2.744 178.747 176.094 -0.151 0.000 1.047 260 V CA 2.278 64.520 62.300 -0.096 0.000 1.035 260 V CB -1.178 30.636 31.823 -0.016 0.000 0.658 260 V HN 1.057 nan 8.190 nan 0.000 0.452 261 E N 0.027 120.207 120.200 -0.035 0.000 2.160 261 E HA -0.284 4.068 4.350 0.002 0.000 0.195 261 E C 2.259 178.826 176.600 -0.056 0.000 0.991 261 E CA 1.543 57.952 56.400 0.015 0.000 0.810 261 E CB -0.056 29.728 29.700 0.140 0.000 0.742 261 E HN 0.563 nan 8.360 nan 0.000 0.466 262 K N 0.336 120.704 120.400 -0.053 0.000 1.991 262 K HA -0.122 4.200 4.320 0.002 0.000 0.207 262 K C 2.128 178.677 176.600 -0.085 0.000 1.045 262 K CA 1.369 57.625 56.287 -0.051 0.000 0.937 262 K CB -0.152 32.329 32.500 -0.032 0.000 0.720 262 K HN 0.112 nan 8.250 nan 0.000 0.438 263 I N 1.145 121.663 120.570 -0.088 0.000 2.113 263 I HA -0.353 3.818 4.170 0.002 0.000 0.242 263 I C 2.306 178.405 176.117 -0.030 0.000 1.064 263 I CA 1.374 62.652 61.300 -0.036 0.000 1.320 263 I CB -0.431 37.559 38.000 -0.017 0.000 1.028 263 I HN 0.037 nan 8.210 nan 0.000 0.406 264 V N 1.136 120.839 119.914 -0.352 0.000 2.332 264 V HA -0.290 3.831 4.120 0.002 0.000 0.248 264 V C 2.066 178.098 176.094 -0.103 0.000 1.055 264 V CA 2.049 64.033 62.300 -0.527 0.000 1.038 264 V CB -0.798 30.390 31.823 -1.058 0.000 0.651 264 V HN 0.480 nan 8.190 nan 0.000 0.450 265 N N -0.344 118.293 118.700 -0.105 0.000 2.409 265 N HA 0.070 4.812 4.740 0.002 0.000 0.179 265 N C 1.756 177.231 175.510 -0.059 0.000 1.032 265 N CA 0.869 53.898 53.050 -0.034 0.000 0.898 265 N CB -0.047 38.429 38.487 -0.018 0.000 0.971 265 N HN 0.440 nan 8.380 nan 0.000 0.441 266 I N 0.236 120.716 120.570 -0.151 0.000 2.315 266 I HA -0.245 3.926 4.170 0.002 0.000 0.251 266 I C 0.523 176.385 176.117 -0.426 0.000 1.125 266 I CA 1.224 62.324 61.300 -0.334 0.000 1.392 266 I CB -0.224 37.455 38.000 -0.535 0.000 1.065 266 I HN -0.033 nan 8.210 nan 0.000 0.424 267 F N 1.363 121.337 119.950 0.040 0.000 2.777 267 F HA 0.090 4.619 4.527 0.002 0.000 0.291 267 F C 0.990 176.804 175.800 0.023 0.000 1.187 267 F CA -0.881 57.142 58.000 0.039 0.000 1.406 267 F CB -1.426 37.630 39.000 0.093 0.000 0.982 267 F HN 0.199 nan 8.300 nan 0.000 0.509 268 N N -0.598 118.158 118.700 0.093 0.000 2.415 268 N HA 0.151 4.892 4.740 0.002 0.000 0.248 268 N C 1.578 177.131 175.510 0.072 0.000 1.271 268 N CA 0.309 53.406 53.050 0.078 0.000 0.913 268 N CB 0.489 39.002 38.487 0.042 0.000 1.129 268 N HN 0.092 nan 8.380 nan 0.000 0.444 269 G N -0.366 108.475 108.800 0.069 0.000 2.442 269 G HA2 -0.280 3.682 3.960 0.002 0.000 0.219 269 G HA3 -0.280 3.682 3.960 0.002 0.000 0.219 269 G C 1.152 176.082 174.900 0.049 0.000 1.141 269 G CA 1.238 46.374 45.100 0.060 0.000 0.763 269 G HN 0.654 nan 8.290 nan 0.000 0.554 270 T N 0.874 115.452 114.554 0.040 0.000 2.701 270 T HA -0.062 4.289 4.350 0.002 0.000 0.263 270 T C 2.700 177.415 174.700 0.026 0.000 1.040 270 T CA 1.501 63.620 62.100 0.030 0.000 1.147 270 T CB -0.250 68.632 68.868 0.023 0.000 0.865 270 T HN 0.245 nan 8.240 nan 0.000 0.426 271 S N -0.517 115.192 115.700 0.016 0.000 2.561 271 S HA 0.068 4.539 4.470 0.002 0.000 0.225 271 S C 1.027 175.639 174.600 0.020 0.000 0.977 271 S CA 0.123 58.325 58.200 0.002 0.000 0.926 271 S CB -0.136 63.044 63.200 -0.034 0.000 0.769 271 S HN 0.560 nan 8.310 nan 0.000 0.533 272 C N 2.615 121.942 119.300 0.044 0.000 3.235 272 C HA 0.325 4.786 4.460 0.002 0.000 0.198 272 C C -1.974 173.059 174.990 0.071 0.000 1.527 272 C CA -1.458 57.604 59.018 0.074 0.000 1.167 272 C CB 0.255 28.055 27.740 0.100 0.000 1.938 272 C HN 0.266 nan 8.230 nan 0.000 0.593 273 P HA -0.103 nan 4.420 nan 0.000 0.226 273 P C 1.538 178.880 177.300 0.069 0.000 1.146 273 P CA 1.176 64.313 63.100 0.061 0.000 0.773 273 P CB 0.281 32.014 31.700 0.054 0.000 0.772 274 S N -0.208 115.546 115.700 0.090 0.000 2.356 274 S HA -0.039 4.432 4.470 0.002 0.000 0.223 274 S C 1.628 176.279 174.600 0.085 0.000 1.032 274 S CA 0.804 59.077 58.200 0.121 0.000 1.005 274 S CB -0.667 62.667 63.200 0.223 0.000 0.867 274 S HN 0.124 nan 8.310 nan 0.000 0.449 275 L N 1.524 122.755 121.223 0.012 0.000 2.653 275 L HA 0.289 4.630 4.340 0.002 0.000 0.232 275 L C 1.076 177.950 176.870 0.007 0.000 1.169 275 L CA -0.404 54.411 54.840 -0.042 0.000 0.951 275 L CB -0.569 41.390 42.059 -0.166 0.000 1.181 275 L HN 0.234 nan 8.230 nan 0.000 0.460 276 G N -0.291 108.532 108.800 0.038 0.000 2.298 276 G HA2 0.330 4.291 3.960 0.002 0.000 0.263 276 G HA3 0.330 4.291 3.960 0.002 0.000 0.263 276 G C 1.113 176.046 174.900 0.054 0.000 1.229 276 G CA 0.523 45.653 45.100 0.050 0.000 0.976 276 G HN 0.452 nan 8.290 nan 0.000 0.459 277 G N 1.991 110.828 108.800 0.062 0.000 2.225 277 G HA2 -0.257 3.705 3.960 0.002 0.000 0.254 277 G HA3 -0.257 3.705 3.960 0.002 0.000 0.254 277 G C 0.524 175.472 174.900 0.080 0.000 0.988 277 G CA 0.552 45.703 45.100 0.085 0.000 0.625 277 G HN 0.845 nan 8.290 nan 0.000 0.527 278 K N 2.177 122.588 120.400 0.020 0.000 2.143 278 K HA 0.482 4.804 4.320 0.002 0.000 0.272 278 K C -2.474 174.018 176.600 -0.181 0.000 1.001 278 K CA -1.865 54.389 56.287 -0.054 0.000 0.915 278 K CB 1.808 34.289 32.500 -0.030 0.000 1.047 278 K HN 0.093 nan 8.250 nan 0.000 0.458 279 P HA -0.021 nan 4.420 nan 0.000 0.263 279 P C -1.209 175.930 177.300 -0.269 0.000 1.195 279 P CA 0.160 62.952 63.100 -0.512 0.000 0.762 279 P CB 0.430 31.566 31.700 -0.939 0.000 0.799 280 K N 3.964 124.252 120.400 -0.187 0.000 2.394 280 K HA 0.478 4.799 4.320 0.002 0.000 0.260 280 K C -0.112 176.330 176.600 -0.264 0.000 0.967 280 K CA -0.630 55.499 56.287 -0.264 0.000 0.855 280 K CB 1.306 33.687 32.500 -0.198 0.000 1.101 280 K HN 0.419 nan 8.250 nan 0.000 0.433 281 L N 2.751 123.711 121.223 -0.440 0.000 2.334 281 L HA 0.645 4.987 4.340 0.002 0.000 0.270 281 L C -0.649 175.741 176.870 -0.800 0.000 1.018 281 L CA -1.051 53.587 54.840 -0.336 0.000 0.811 281 L CB 0.616 42.619 42.059 -0.094 0.000 1.271 281 L HN 0.404 nan 8.230 nan 0.000 0.443 282 F N 0.695 120.424 119.950 -0.370 0.000 2.574 282 F HA 0.531 5.059 4.527 0.002 0.000 0.313 282 F C -0.766 174.655 175.800 -0.631 0.000 1.130 282 F CA -0.415 57.359 58.000 -0.377 0.000 0.936 282 F CB 1.712 40.519 39.000 -0.321 0.000 1.219 282 F HN 0.085 nan 8.300 nan 0.000 0.445 283 F N 4.058 124.068 119.950 0.100 0.000 2.460 283 F HA 0.607 5.135 4.527 0.002 0.000 0.341 283 F C -0.335 175.509 175.800 0.074 0.000 1.130 283 F CA -0.778 57.301 58.000 0.132 0.000 0.962 283 F CB 1.439 40.542 39.000 0.171 0.000 1.171 283 F HN 0.187 nan 8.300 nan 0.000 0.436 284 I N 3.167 123.793 120.570 0.094 0.000 2.362 284 I HA 0.313 4.484 4.170 0.002 0.000 0.289 284 I C -0.662 175.494 176.117 0.065 0.000 0.994 284 I CA -0.864 60.457 61.300 0.036 0.000 1.158 284 I CB 1.885 39.815 38.000 -0.116 0.000 1.315 284 I HN 0.435 nan 8.210 nan 0.000 0.451 285 Q N 6.301 126.168 119.800 0.111 0.000 2.560 285 Q HA 0.704 5.045 4.340 0.002 0.000 0.238 285 Q C -0.679 175.360 176.000 0.066 0.000 1.079 285 Q CA -0.154 55.714 55.803 0.110 0.000 0.866 285 Q CB 1.112 29.961 28.738 0.184 0.000 1.153 285 Q HN 0.864 nan 8.270 nan 0.000 0.530 286 A N 1.463 124.308 122.820 0.042 0.000 1.845 286 A HA 0.430 4.751 4.320 0.002 0.000 0.142 286 A C -0.019 177.569 177.584 0.007 0.000 1.557 286 A CA 0.179 52.233 52.037 0.028 0.000 2.797 286 A CB -0.447 18.565 19.000 0.020 0.000 2.940 286 A HN 0.524 nan 8.150 nan 0.000 1.274 336 P HA 0.039 nan 4.420 nan 0.000 0.256 336 P C 0.033 177.365 177.300 0.055 0.000 1.688 336 P CA 0.073 63.199 63.100 0.043 0.000 1.162 336 P CB 0.478 32.200 31.700 0.038 0.000 1.870 337 T N 3.841 118.430 114.554 0.058 0.000 2.799 337 T HA 0.230 4.581 4.350 0.002 0.000 0.296 337 T C -2.149 172.607 174.700 0.092 0.000 0.947 337 T CA -1.532 60.610 62.100 0.069 0.000 1.141 337 T CB -0.392 68.511 68.868 0.059 0.000 0.891 337 T HN 0.130 nan 8.240 nan 0.000 0.533 338 P HA 0.181 nan 4.420 nan 0.000 0.260 338 P C -1.062 176.333 177.300 0.159 0.000 1.185 338 P CA 0.075 63.271 63.100 0.160 0.000 0.763 338 P CB 0.327 32.184 31.700 0.262 0.000 0.776 339 S N 1.015 116.802 115.700 0.145 0.000 2.541 339 S HA 0.427 4.899 4.470 0.002 0.000 0.271 339 S C -0.607 174.079 174.600 0.144 0.000 1.133 339 S CA -0.847 57.439 58.200 0.144 0.000 0.876 339 S CB 1.491 64.762 63.200 0.118 0.000 1.105 339 S HN 0.496 nan 8.310 nan 0.000 0.470 340 D N 0.258 120.758 120.400 0.167 0.000 2.870 340 D HA -0.113 4.528 4.640 0.002 0.000 0.228 340 D C -0.590 175.785 176.300 0.125 0.000 1.147 340 D CA 0.777 54.862 54.000 0.142 0.000 0.757 340 D CB -0.904 39.940 40.800 0.074 0.000 1.091 340 D HN 0.518 nan 8.370 nan 0.000 0.429 341 I N 0.416 121.103 120.570 0.195 0.000 2.392 341 I HA 0.485 4.656 4.170 0.002 0.000 0.295 341 I C 0.107 176.400 176.117 0.293 0.000 0.985 341 I CA -0.471 60.961 61.300 0.221 0.000 1.221 341 I CB 1.269 39.348 38.000 0.132 0.000 1.366 341 I HN -0.073 nan 8.210 nan 0.000 0.467 342 F N 6.332 126.358 119.950 0.126 0.000 2.585 342 F HA 0.565 5.094 4.527 0.002 0.000 0.319 342 F C -1.205 174.619 175.800 0.040 0.000 1.165 342 F CA -0.480 57.568 58.000 0.081 0.000 0.949 342 F CB 1.438 40.447 39.000 0.016 0.000 1.218 342 F HN 0.077 nan 8.300 nan 0.000 0.453 343 V N 4.229 123.932 119.914 -0.352 0.000 2.604 343 V HA 0.578 4.699 4.120 0.002 0.000 0.305 343 V C -0.628 175.145 176.094 -0.536 0.000 1.043 343 V CA -0.799 61.280 62.300 -0.368 0.000 0.888 343 V CB 1.744 33.324 31.823 -0.404 0.000 0.995 343 V HN 0.735 nan 8.190 nan 0.000 0.429 344 S N 3.377 118.816 115.700 -0.435 0.000 2.519 344 S HA 0.720 5.191 4.470 0.002 0.000 0.309 344 S C -1.417 173.018 174.600 -0.275 0.000 1.100 344 S CA -0.379 57.722 58.200 -0.164 0.000 1.059 344 S CB 0.539 63.862 63.200 0.206 0.000 1.008 344 S HN 0.495 nan 8.310 nan 0.000 0.478 345 Y N 2.766 123.040 120.300 -0.043 0.000 2.330 345 Y HA 0.235 4.787 4.550 0.002 0.000 0.336 345 Y C 1.853 177.539 175.900 -0.357 0.000 1.036 345 Y CA -0.408 57.609 58.100 -0.138 0.000 1.125 345 Y CB 1.624 40.031 38.460 -0.089 0.000 1.194 345 Y HN 0.823 nan 8.280 nan 0.000 0.469 346 S N 0.415 115.806 115.700 -0.515 0.000 2.420 346 S HA -0.105 4.366 4.470 0.002 0.000 0.237 346 S C 0.714 175.127 174.600 -0.311 0.000 1.023 346 S CA 1.453 59.059 58.200 -0.991 0.000 0.991 346 S CB -0.159 62.761 63.200 -0.467 0.000 0.792 346 S HN 0.718 nan 8.310 nan 0.000 0.488 347 T N -0.557 113.959 114.554 -0.064 0.000 2.907 347 T HA 0.394 4.745 4.350 0.002 0.000 0.344 347 T C -1.412 173.373 174.700 0.142 0.000 1.675 347 T CA -0.879 61.270 62.100 0.081 0.000 1.076 347 T CB 0.524 69.466 68.868 0.123 0.000 1.483 347 T HN 0.202 nan 8.240 nan 0.000 0.487 348 F N 4.524 124.464 119.950 -0.018 0.000 2.628 348 F HA 0.254 4.783 4.527 0.002 0.000 0.362 348 F C -1.372 174.398 175.800 -0.050 0.000 1.148 348 F CA -0.678 57.271 58.000 -0.085 0.000 1.352 348 F CB 0.430 39.377 39.000 -0.090 0.000 1.081 348 F HN 0.504 nan 8.300 nan 0.000 0.605 349 P HA -0.265 nan 4.420 nan 0.000 0.211 349 P C 1.405 178.559 177.300 -0.243 0.000 0.948 349 P CA 3.050 65.794 63.100 -0.593 0.000 1.010 349 P CB -0.377 30.792 31.700 -0.886 0.000 0.737 350 G N -1.242 107.459 108.800 -0.164 0.000 2.433 350 G HA2 -0.216 3.745 3.960 0.002 0.000 0.216 350 G HA3 -0.216 3.745 3.960 0.002 0.000 0.216 350 G C 0.530 175.417 174.900 -0.021 0.000 1.186 350 G CA 0.212 45.266 45.100 -0.078 0.000 0.779 350 G HN 0.216 nan 8.290 nan 0.000 0.543 351 F N 2.839 122.849 119.950 0.100 0.000 2.461 351 F HA 0.153 4.681 4.527 0.002 0.000 0.387 351 F C 1.354 177.233 175.800 0.130 0.000 1.144 351 F CA -0.672 57.420 58.000 0.155 0.000 1.365 351 F CB -1.270 37.857 39.000 0.212 0.000 1.768 351 F HN 0.014 nan 8.300 nan 0.000 0.672 352 V N -0.522 119.458 119.914 0.110 0.000 2.964 352 V HA -0.202 3.919 4.120 0.002 0.000 0.286 352 V C 0.616 176.725 176.094 0.025 0.000 1.363 352 V CA -0.184 62.100 62.300 -0.026 0.000 1.411 352 V CB -0.218 31.468 31.823 -0.229 0.000 0.835 352 V HN 0.478 nan 8.190 nan 0.000 0.487 353 S N 4.431 120.141 115.700 0.017 0.000 2.601 353 S HA 0.643 5.114 4.470 0.002 0.000 0.271 353 S C 0.015 174.631 174.600 0.027 0.000 1.305 353 S CA -0.177 58.116 58.200 0.154 0.000 1.022 353 S CB 0.777 64.059 63.200 0.137 0.000 0.940 353 S HN 0.840 nan 8.310 nan 0.000 0.525 354 W N 1.375 122.744 121.300 0.115 0.000 4.478 354 W HA 0.541 5.202 4.660 0.003 0.000 0.466 354 W C 0.327 176.949 176.519 0.172 0.000 3.462 354 W CA -0.419 57.003 57.345 0.128 0.000 1.151 354 W CB -0.441 29.080 29.460 0.102 0.000 2.118 354 W HN 0.512 nan 8.180 nan 0.000 0.352 355 R N 1.631 122.415 120.500 0.474 0.000 3.407 355 R HA -0.155 4.186 4.340 0.002 0.000 0.277 355 R C -1.211 175.404 176.300 0.525 0.000 1.119 355 R CA 0.842 57.242 56.100 0.500 0.000 0.750 355 R CB -3.368 27.276 30.300 0.574 0.000 1.258 355 R HN 0.563 nan 8.270 nan 0.000 0.432 356 D N -0.204 120.432 120.400 0.393 0.000 5.513 356 D HA -0.153 4.488 4.640 0.002 0.000 0.223 356 D C -1.872 174.564 176.300 0.227 0.000 1.238 356 D CA 0.964 55.138 54.000 0.289 0.000 1.325 356 D CB 0.250 41.204 40.800 0.257 0.000 0.898 356 D HN 0.195 nan 8.370 nan 0.000 0.499 357 P HA 0.247 nan 4.420 nan 0.000 0.234 357 P C 0.113 177.475 177.300 0.104 0.000 1.799 357 P CA -0.130 63.054 63.100 0.140 0.000 1.118 357 P CB 0.785 32.570 31.700 0.141 0.000 1.827 358 K N -0.116 120.333 120.400 0.081 0.000 1.150 358 K HA -0.022 4.300 4.320 0.002 0.000 0.071 358 K C 1.144 177.764 176.600 0.034 0.000 2.400 358 K CA 0.067 56.388 56.287 0.056 0.000 0.997 358 K CB -0.893 31.644 32.500 0.061 0.000 2.670 358 K HN 0.136 nan 8.250 nan 0.000 0.330 359 S N 0.740 116.463 115.700 0.038 0.000 2.631 359 S HA 0.246 4.718 4.470 0.002 0.000 0.217 359 S C 0.315 174.881 174.600 -0.056 0.000 0.958 359 S CA 0.988 59.187 58.200 -0.002 0.000 0.920 359 S CB 0.246 63.456 63.200 0.017 0.000 0.776 359 S HN 0.548 nan 8.310 nan 0.000 0.517 360 G N 1.273 110.057 108.800 -0.027 0.000 3.292 360 G HA2 -0.179 3.782 3.960 0.002 0.000 0.636 360 G HA3 -0.179 3.782 3.960 0.002 0.000 0.636 360 G C -0.296 174.571 174.900 -0.055 0.000 1.069 360 G CA -0.029 45.039 45.100 -0.053 0.000 0.890 360 G HN 0.687 nan 8.290 nan 0.000 0.427 361 S N 1.404 117.127 115.700 0.038 0.000 2.810 361 S HA 0.019 4.491 4.470 0.002 0.000 0.329 361 S C 1.708 176.389 174.600 0.134 0.000 1.231 361 S CA 1.345 59.627 58.200 0.135 0.000 1.042 361 S CB 0.063 63.357 63.200 0.156 0.000 0.756 361 S HN 0.601 nan 8.310 nan 0.000 0.504 362 W N 4.711 126.093 121.300 0.136 0.000 2.304 362 W HA -0.154 4.507 4.660 0.002 0.000 0.328 362 W C 2.057 178.668 176.519 0.153 0.000 1.242 362 W CA 1.893 59.320 57.345 0.137 0.000 1.243 362 W CB -1.232 28.322 29.460 0.157 0.000 1.170 362 W HN 0.992 nan 8.180 nan 0.000 0.460 363 Y N 0.919 121.432 120.300 0.354 0.000 2.040 363 Y HA -0.383 4.168 4.550 0.002 0.000 0.275 363 Y C 2.275 178.250 175.900 0.125 0.000 1.171 363 Y CA 2.692 60.927 58.100 0.225 0.000 1.123 363 Y CB -1.124 37.458 38.460 0.204 0.000 0.963 363 Y HN -0.191 nan 8.280 nan 0.000 0.493 364 V N 0.669 120.631 119.914 0.080 0.000 2.380 364 V HA -0.327 3.795 4.120 0.002 0.000 0.251 364 V C 2.290 178.296 176.094 -0.146 0.000 1.063 364 V CA 2.322 64.557 62.300 -0.110 0.000 1.055 364 V CB -0.726 31.110 31.823 0.022 0.000 0.657 364 V HN 0.469 nan 8.190 nan 0.000 0.455 365 E N -0.222 119.940 120.200 -0.063 0.000 2.015 365 E HA -0.169 4.183 4.350 0.002 0.000 0.191 365 E C 2.370 178.916 176.600 -0.090 0.000 0.991 365 E CA 1.681 58.021 56.400 -0.100 0.000 0.802 365 E CB -0.288 29.321 29.700 -0.152 0.000 0.759 365 E HN 0.487 nan 8.360 nan 0.000 0.447 366 T N 1.544 116.091 114.554 -0.012 0.000 2.881 366 T HA -0.110 4.242 4.350 0.002 0.000 0.270 366 T C 1.807 176.472 174.700 -0.057 0.000 1.068 366 T CA 0.584 62.706 62.100 0.038 0.000 1.131 366 T CB -0.095 68.886 68.868 0.188 0.000 0.871 366 T HN 0.096 nan 8.240 nan 0.000 0.479 367 L N 0.640 121.719 121.223 -0.241 0.000 2.072 367 L HA -0.035 4.306 4.340 0.002 0.000 0.205 367 L C 2.437 179.010 176.870 -0.495 0.000 1.079 367 L CA 1.571 56.128 54.840 -0.471 0.000 0.752 367 L CB -0.289 41.283 42.059 -0.810 0.000 0.906 367 L HN 0.172 nan 8.230 nan 0.000 0.436 368 D N -0.467 119.718 120.400 -0.358 0.000 2.178 368 D HA -0.265 4.376 4.640 0.002 0.000 0.201 368 D C 1.557 177.788 176.300 -0.115 0.000 0.980 368 D CA 1.510 55.350 54.000 -0.267 0.000 0.842 368 D CB 0.127 40.811 40.800 -0.192 0.000 0.948 368 D HN 0.459 nan 8.370 nan 0.000 0.472 369 D N 0.101 120.465 120.400 -0.060 0.000 2.120 369 D HA -0.105 4.537 4.640 0.002 0.000 0.202 369 D C 2.230 178.608 176.300 0.130 0.000 0.972 369 D CA 0.433 54.444 54.000 0.019 0.000 0.837 369 D CB -0.149 40.666 40.800 0.025 0.000 0.989 369 D HN 0.149 nan 8.370 nan 0.000 0.469 370 I N 0.404 121.102 120.570 0.214 0.000 2.454 370 I HA -0.180 3.992 4.170 0.002 0.000 0.254 370 I C 1.910 178.368 176.117 0.569 0.000 1.156 370 I CA 0.662 62.231 61.300 0.449 0.000 1.433 370 I CB -1.136 37.111 38.000 0.412 0.000 1.082 370 I HN 0.006 nan 8.210 nan 0.000 0.432 371 F N 1.442 121.441 119.950 0.082 0.000 2.367 371 F HA -0.085 4.443 4.527 0.002 0.000 0.298 371 F C 2.543 178.346 175.800 0.006 0.000 1.094 371 F CA 0.863 58.882 58.000 0.032 0.000 1.409 371 F CB -0.790 38.115 39.000 -0.158 0.000 1.064 371 F HN 0.113 nan 8.300 nan 0.000 0.528 372 E N 1.185 121.480 120.200 0.158 0.000 2.058 372 E HA -0.233 4.118 4.350 0.002 0.000 0.194 372 E C 1.535 178.096 176.600 -0.066 0.000 0.997 372 E CA 1.756 58.165 56.400 0.015 0.000 0.801 372 E CB -0.319 29.366 29.700 -0.025 0.000 0.746 372 E HN 0.567 nan 8.360 nan 0.000 0.450 373 Q N -2.331 117.391 119.800 -0.130 0.000 2.175 373 Q HA 0.189 4.530 4.340 0.002 0.000 0.225 373 Q C 0.190 175.829 176.000 -0.600 0.000 0.837 373 Q CA -0.224 55.309 55.803 -0.449 0.000 1.032 373 Q CB 0.036 28.376 28.738 -0.664 0.000 1.137 373 Q HN 0.336 nan 8.270 nan 0.000 0.483 374 W N -1.486 119.939 121.300 0.209 0.000 2.166 374 W HA 0.431 5.092 4.660 0.002 0.000 0.196 374 W C 1.786 178.412 176.519 0.178 0.000 0.895 374 W CA 0.065 57.546 57.345 0.228 0.000 1.069 374 W CB 0.345 29.883 29.460 0.129 0.000 0.798 374 W HN 0.167 nan 8.180 nan 0.000 0.647 375 A N 1.471 124.482 122.820 0.318 0.000 2.042 375 A HA -0.314 4.008 4.320 0.002 0.000 0.222 375 A C 1.803 179.525 177.584 0.231 0.000 1.167 375 A CA 2.432 54.562 52.037 0.154 0.000 0.649 375 A CB -1.208 17.799 19.000 0.012 0.000 0.809 375 A HN 0.575 nan 8.150 nan 0.000 0.457 376 H N -0.423 118.717 119.070 0.117 0.000 2.428 376 H HA 0.011 4.568 4.556 0.002 0.000 0.296 376 H C 1.647 177.052 175.328 0.128 0.000 1.062 376 H CA 1.841 57.947 56.048 0.097 0.000 1.350 376 H CB -0.638 29.150 29.762 0.043 0.000 1.403 376 H HN 0.559 nan 8.280 nan 0.000 0.533 377 S N -0.852 114.501 115.700 -0.578 0.000 2.578 377 S HA 0.217 4.689 4.470 0.002 0.000 0.228 377 S C 0.164 174.805 174.600 0.067 0.000 1.022 377 S CA -0.744 57.246 58.200 -0.350 0.000 0.967 377 S CB 0.820 63.698 63.200 -0.537 0.000 0.914 377 S HN 0.435 nan 8.310 nan 0.000 0.515 378 E N 1.966 122.261 120.200 0.158 0.000 2.288 378 E HA 0.407 4.759 4.350 0.002 0.000 0.268 378 E C -1.558 175.018 176.600 -0.039 0.000 0.885 378 E CA -0.924 55.555 56.400 0.131 0.000 0.767 378 E CB 1.383 31.112 29.700 0.048 0.000 1.220 378 E HN 0.468 nan 8.360 nan 0.000 0.427 379 D N 0.624 120.794 120.400 -0.383 0.000 2.377 379 D HA -0.021 4.620 4.640 0.002 0.000 0.245 379 D C 0.975 177.018 176.300 -0.428 0.000 1.196 379 D CA -0.609 52.926 54.000 -0.775 0.000 0.962 379 D CB 0.845 41.053 40.800 -0.986 0.000 1.127 379 D HN 0.309 nan 8.370 nan 0.000 0.471 380 L N -0.024 120.895 121.223 -0.507 0.000 2.013 380 L HA -0.227 4.114 4.340 0.002 0.000 0.212 380 L C 2.270 179.058 176.870 -0.137 0.000 1.073 380 L CA 2.059 56.685 54.840 -0.356 0.000 0.753 380 L CB -1.087 40.635 42.059 -0.562 0.000 0.890 380 L HN 0.668 nan 8.230 nan 0.000 0.432 381 Q N -0.843 118.869 119.800 -0.146 0.000 2.002 381 Q HA -0.191 4.150 4.340 0.002 0.000 0.204 381 Q C 2.322 178.349 176.000 0.045 0.000 0.988 381 Q CA 2.502 58.330 55.803 0.041 0.000 0.843 381 Q CB -0.334 28.421 28.738 0.028 0.000 0.908 381 Q HN 0.593 nan 8.270 nan 0.000 0.420 382 S N 0.030 115.704 115.700 -0.044 0.000 2.370 382 S HA -0.148 4.323 4.470 0.002 0.000 0.226 382 S C 1.821 176.418 174.600 -0.006 0.000 1.033 382 S CA 1.207 59.382 58.200 -0.041 0.000 1.011 382 S CB -0.360 62.785 63.200 -0.090 0.000 0.852 382 S HN 0.311 nan 8.310 nan 0.000 0.457 383 L N 0.850 122.089 121.223 0.026 0.000 1.994 383 L HA -0.116 4.225 4.340 0.002 0.000 0.208 383 L C 2.231 179.254 176.870 0.256 0.000 1.071 383 L CA 0.811 55.736 54.840 0.140 0.000 0.745 383 L CB -0.599 41.547 42.059 0.146 0.000 0.892 383 L HN 0.279 nan 8.230 nan 0.000 0.431 384 L N -0.300 121.114 121.223 0.318 0.000 2.127 384 L HA -0.226 4.116 4.340 0.002 0.000 0.211 384 L C 2.480 179.495 176.870 0.241 0.000 1.089 384 L CA 1.698 56.752 54.840 0.357 0.000 0.757 384 L CB -1.118 41.206 42.059 0.443 0.000 0.899 384 L HN 0.284 nan 8.230 nan 0.000 0.434 385 L N -0.955 120.364 121.223 0.161 0.000 2.012 385 L HA -0.272 4.069 4.340 0.002 0.000 0.210 385 L C 2.802 179.720 176.870 0.079 0.000 1.073 385 L CA 1.302 56.200 54.840 0.098 0.000 0.748 385 L CB -0.392 41.692 42.059 0.042 0.000 0.891 385 L HN 0.243 nan 8.230 nan 0.000 0.431 386 R N -0.727 119.806 120.500 0.055 0.000 2.083 386 R HA -0.172 4.170 4.340 0.002 0.000 0.237 386 R C 2.200 178.569 176.300 0.114 0.000 1.137 386 R CA 1.560 57.682 56.100 0.037 0.000 0.951 386 R CB -0.635 29.653 30.300 -0.020 0.000 0.851 386 R HN 0.187 nan 8.270 nan 0.000 0.434 387 V N 1.113 121.130 119.914 0.172 0.000 2.287 387 V HA -0.309 3.812 4.120 0.002 0.000 0.248 387 V C 2.453 178.669 176.094 0.203 0.000 1.053 387 V CA 1.999 64.421 62.300 0.204 0.000 1.027 387 V CB -0.862 31.103 31.823 0.238 0.000 0.646 387 V HN 0.464 nan 8.190 nan 0.000 0.447 388 A N 0.602 123.533 122.820 0.186 0.000 1.842 388 A HA -0.363 3.959 4.320 0.002 0.000 0.217 388 A C 2.084 179.726 177.584 0.097 0.000 1.206 388 A CA 2.677 54.801 52.037 0.145 0.000 0.630 388 A CB -1.123 17.945 19.000 0.114 0.000 0.839 388 A HN 0.602 nan 8.150 nan 0.000 0.447 389 N N -0.087 118.655 118.700 0.071 0.000 2.061 389 N HA -0.152 4.589 4.740 0.002 0.000 0.193 389 N C 1.724 177.271 175.510 0.062 0.000 1.030 389 N CA 2.429 55.506 53.050 0.045 0.000 0.856 389 N CB -0.439 38.066 38.487 0.030 0.000 1.023 389 N HN 0.465 nan 8.380 nan 0.000 0.424 390 A N 0.153 123.033 122.820 0.100 0.000 1.842 390 A HA -0.164 4.157 4.320 0.002 0.000 0.217 390 A C 2.483 180.151 177.584 0.140 0.000 1.206 390 A CA 2.326 54.445 52.037 0.137 0.000 0.630 390 A CB -1.313 17.795 19.000 0.180 0.000 0.839 390 A HN 0.169 nan 8.150 nan 0.000 0.447 391 V N 1.145 121.160 119.914 0.170 0.000 2.250 391 V HA -0.331 3.791 4.120 0.002 0.000 0.250 391 V C 3.020 179.082 176.094 -0.053 0.000 1.060 391 V CA 2.805 65.180 62.300 0.125 0.000 1.030 391 V CB -1.391 30.556 31.823 0.207 0.000 0.643 391 V HN 0.876 nan 8.190 nan 0.000 0.445 392 S N 0.003 115.691 115.700 -0.019 0.000 2.378 392 S HA -0.269 4.202 4.470 0.002 0.000 0.221 392 S C 1.915 176.457 174.600 -0.098 0.000 1.037 392 S CA 1.807 59.964 58.200 -0.072 0.000 1.069 392 S CB -1.133 62.037 63.200 -0.051 0.000 1.006 392 S HN 0.262 nan 8.310 nan 0.000 0.423 393 V N 2.396 122.282 119.914 -0.047 0.000 2.258 393 V HA -0.264 3.858 4.120 0.002 0.000 0.259 393 V C 1.745 177.805 176.094 -0.056 0.000 1.076 393 V CA 2.450 64.732 62.300 -0.030 0.000 1.084 393 V CB -0.835 31.002 31.823 0.023 0.000 0.706 393 V HN 0.503 nan 8.190 nan 0.000 0.461 394 K N 0.888 121.234 120.400 -0.090 0.000 3.216 394 K HA 0.343 4.664 4.320 0.002 0.000 0.277 394 K C 0.389 176.776 176.600 -0.354 0.000 1.246 394 K CA 0.781 56.975 56.287 -0.154 0.000 1.227 394 K CB -0.232 32.239 32.500 -0.048 0.000 1.487 394 K HN 0.643 nan 8.250 nan 0.000 0.341 395 G N 0.937 109.606 108.800 -0.218 0.000 4.034 395 G HA2 0.062 4.023 3.960 0.002 0.000 0.243 395 G HA3 0.062 4.023 3.960 0.002 0.000 0.243 395 G C 0.833 175.667 174.900 -0.110 0.000 3.856 395 G CA -0.650 44.327 45.100 -0.205 0.000 0.558 395 G HN 0.230 nan 8.290 nan 0.000 0.231 396 I N -0.201 120.338 120.570 -0.052 0.000 2.345 396 I HA -0.315 3.857 4.170 0.002 0.000 0.228 396 I C 1.016 177.097 176.117 -0.060 0.000 0.960 396 I CA 1.728 63.016 61.300 -0.021 0.000 1.262 396 I CB -0.037 38.011 38.000 0.081 0.000 0.969 396 I HN 0.410 nan 8.210 nan 0.000 0.385 397 Y N 1.937 122.193 120.300 -0.074 0.000 2.888 397 Y HA 0.305 4.857 4.550 0.002 0.000 0.341 397 Y C -0.033 175.819 175.900 -0.080 0.000 1.241 397 Y CA -0.157 57.903 58.100 -0.066 0.000 1.440 397 Y CB -0.046 38.380 38.460 -0.056 0.000 1.517 397 Y HN 0.014 nan 8.280 nan 0.000 0.518 398 K N 0.878 121.266 120.400 -0.019 0.000 2.512 398 K HA 0.409 4.730 4.320 0.002 0.000 0.263 398 K C -0.741 175.835 176.600 -0.039 0.000 0.966 398 K CA -1.067 55.200 56.287 -0.034 0.000 0.851 398 K CB 1.967 34.398 32.500 -0.115 0.000 1.395 398 K HN 0.304 nan 8.250 nan 0.000 0.440 399 Q N 0.813 120.626 119.800 0.022 0.000 2.317 399 Q HA 0.531 4.872 4.340 0.002 0.000 0.229 399 Q C 0.084 176.082 176.000 -0.004 0.000 0.984 399 Q CA -0.317 55.491 55.803 0.008 0.000 0.911 399 Q CB 0.598 29.399 28.738 0.105 0.000 1.217 399 Q HN 0.536 nan 8.270 nan 0.000 0.501 400 M N -1.299 118.288 119.600 -0.021 0.000 2.456 400 M HA 0.695 5.176 4.480 0.002 0.000 0.324 400 M C -2.554 173.778 176.300 0.052 0.000 1.124 400 M CA -2.398 52.908 55.300 0.010 0.000 0.959 400 M CB 1.653 34.238 32.600 -0.026 0.000 1.692 400 M HN 0.159 nan 8.290 nan 0.000 0.444 401 P HA 0.150 nan 4.420 nan 0.000 0.268 401 P C -0.762 176.620 177.300 0.137 0.000 1.204 401 P CA -0.453 62.715 63.100 0.113 0.000 0.768 401 P CB 0.339 32.185 31.700 0.244 0.000 0.842 402 C N 2.573 121.972 119.300 0.165 0.000 2.822 402 C HA 0.847 5.308 4.460 0.002 0.000 0.341 402 C C -0.704 174.405 174.990 0.199 0.000 1.301 402 C CA -0.880 58.240 59.018 0.171 0.000 1.706 402 C CB 0.608 28.463 27.740 0.193 0.000 2.178 402 C HN 0.390 nan 8.230 nan 0.000 0.481 403 I N 0.473 121.122 120.570 0.131 0.000 2.686 403 I HA 0.634 4.806 4.170 0.002 0.000 0.295 403 I C -0.829 175.273 176.117 -0.024 0.000 1.114 403 I CA -0.484 60.816 61.300 0.001 0.000 1.038 403 I CB 2.320 40.280 38.000 -0.066 0.000 1.238 403 I HN 0.683 nan 8.210 nan 0.000 0.420 404 V N 5.314 125.169 119.914 -0.098 0.000 2.380 404 V HA 0.647 4.768 4.120 0.002 0.000 0.286 404 V C -0.451 175.563 176.094 -0.133 0.000 1.015 404 V CA -0.369 61.917 62.300 -0.022 0.000 0.834 404 V CB 1.368 33.295 31.823 0.172 0.000 1.009 404 V HN 0.809 nan 8.190 nan 0.000 0.428 405 S N 4.966 120.595 115.700 -0.119 0.000 2.634 405 S HA 0.824 5.295 4.470 0.002 0.000 0.296 405 S C -0.358 174.308 174.600 0.110 0.000 1.104 405 S CA -0.811 57.368 58.200 -0.035 0.000 0.920 405 S CB 2.332 65.530 63.200 -0.004 0.000 1.111 405 S HN 0.511 nan 8.310 nan 0.000 0.493 406 M N 1.513 121.232 119.600 0.200 0.000 2.821 406 M HA 0.276 4.758 4.480 0.002 0.000 0.432 406 M C -0.859 175.572 176.300 0.220 0.000 1.291 406 M CA -0.130 55.279 55.300 0.182 0.000 0.838 406 M CB 0.334 33.050 32.600 0.194 0.000 1.505 406 M HN 0.459 nan 8.290 nan 0.000 0.523 407 L N 1.165 122.559 121.223 0.285 0.000 2.482 407 L HA 0.148 4.490 4.340 0.002 0.000 0.273 407 L C 1.415 178.433 176.870 0.246 0.000 1.228 407 L CA 0.365 55.423 54.840 0.363 0.000 0.827 407 L CB 0.354 42.675 42.059 0.437 0.000 1.099 407 L HN 0.467 nan 8.230 nan 0.000 0.494 408 R N 0.439 121.071 120.500 0.219 0.000 2.279 408 R HA 0.240 4.582 4.340 0.002 0.000 0.195 408 R C -0.080 176.118 176.300 -0.171 0.000 0.905 408 R CA -0.075 56.035 56.100 0.016 0.000 1.044 408 R CB 0.266 30.576 30.300 0.016 0.000 1.056 408 R HN 0.439 nan 8.270 nan 0.000 0.535 409 K N 0.705 120.836 120.400 -0.448 0.000 2.409 409 K HA 0.379 4.700 4.320 0.002 0.000 0.252 409 K C -1.007 175.417 176.600 -0.293 0.000 1.036 409 K CA -0.808 55.154 56.287 -0.543 0.000 0.871 409 K CB 1.707 33.644 32.500 -0.937 0.000 1.374 409 K HN -0.186 nan 8.250 nan 0.000 0.459 410 K N 0.577 120.845 120.400 -0.221 0.000 2.154 410 K HA 0.378 4.699 4.320 0.002 0.000 0.264 410 K C -0.942 175.554 176.600 -0.173 0.000 1.008 410 K CA -0.610 55.549 56.287 -0.214 0.000 0.937 410 K CB 0.568 32.905 32.500 -0.273 0.000 1.002 410 K HN 0.235 nan 8.250 nan 0.000 0.469 411 L N 3.416 124.448 121.223 -0.319 0.000 2.319 411 L HA 0.427 4.769 4.340 0.002 0.000 0.281 411 L C -1.685 174.843 176.870 -0.570 0.000 1.005 411 L CA -0.186 54.490 54.840 -0.273 0.000 0.828 411 L CB 0.530 42.394 42.059 -0.326 0.000 1.227 411 L HN 0.405 nan 8.230 nan 0.000 0.415 412 F N 5.250 125.076 119.950 -0.207 0.000 2.385 412 F HA 0.463 4.991 4.527 0.002 0.000 0.360 412 F C 0.066 175.758 175.800 -0.179 0.000 1.122 412 F CA -0.229 57.652 58.000 -0.197 0.000 1.090 412 F CB 0.841 39.780 39.000 -0.101 0.000 1.150 412 F HN 0.284 nan 8.300 nan 0.000 0.472 413 F N 1.976 121.971 119.950 0.076 0.000 2.490 413 F HA 0.201 4.729 4.527 0.002 0.000 0.336 413 F C 0.712 176.479 175.800 -0.054 0.000 1.178 413 F CA -0.589 57.418 58.000 0.012 0.000 1.301 413 F CB 0.550 39.528 39.000 -0.036 0.000 1.175 413 F HN 0.203 nan 8.300 nan 0.000 0.593 414 K N 1.528 121.962 120.400 0.056 0.000 2.231 414 K HA 0.227 4.549 4.320 0.002 0.000 0.275 414 K C -0.533 175.888 176.600 -0.297 0.000 1.105 414 K CA -0.246 55.847 56.287 -0.323 0.000 0.931 414 K CB -0.207 31.808 32.500 -0.808 0.000 1.296 414 K HN 0.667 nan 8.250 nan 0.000 0.446 415 T N 0.512 115.026 114.554 -0.065 0.000 2.922 415 T HA 0.765 5.117 4.350 0.002 0.000 0.285 415 T C -0.160 174.608 174.700 0.112 0.000 1.005 415 T CA -0.496 61.633 62.100 0.049 0.000 1.061 415 T CB 1.338 70.265 68.868 0.099 0.000 1.007 415 T HN 0.597 nan 8.240 nan 0.000 0.502 416 S N 0.000 115.775 115.700 0.124 0.000 2.498 416 S HA 0.000 4.471 4.470 0.002 0.000 0.327 416 S CA 0.000 58.260 58.200 0.100 0.000 1.107 416 S CB 0.000 63.310 63.200 0.183 0.000 0.593 416 S HN 0.000 nan 8.310 nan 0.000 0.517