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 1m7w_1_C DATA FIRST_RESID 140 DATA SEQUENCE LPSINALLQA EVLSQQITSX XXXXXXXIRA KRIASITDVC ESMKEQLLVL DATA SEQUENCE VEWAKYIPAF CELLLDDQVA LLRAHAGEHL LLGATKRSMV FKDVLLLGND DATA SEQUENCE YIVPRHCPEL AEMSRVSIRI LDELVLPFQE LQIDDNEYAC LKAIIFFDPD DATA SEQUENCE AKGLSDPGKI KRLRSQVQVS LEDYINDRQY DSRGRFGELL LLLPTLQSIT DATA SEQUENCE WQMIEQIQFI KLFGMAKIDN LLQEMLLG 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 L HA 0.000 nan 4.340 nan 0.000 0.249 140 L C 0.000 176.845 176.870 -0.042 0.000 1.165 140 L CA 0.000 54.806 54.840 -0.057 0.000 0.813 140 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 141 P HA 0.370 nan 4.420 nan 0.000 0.280 141 P C -0.685 176.611 177.300 -0.007 0.000 1.244 141 P CA -0.314 62.773 63.100 -0.021 0.000 0.784 141 P CB 1.281 32.975 31.700 -0.010 0.000 0.913 142 S N 1.369 117.070 115.700 0.001 0.000 2.681 142 S HA 0.419 4.889 4.470 -0.000 0.000 0.299 142 S C 1.250 175.855 174.600 0.008 0.000 1.113 142 S CA -0.846 57.358 58.200 0.007 0.000 1.013 142 S CB 0.826 64.029 63.200 0.006 0.000 1.076 142 S HN 0.295 nan 8.310 nan 0.000 0.534 143 I N 1.195 121.767 120.570 0.003 0.000 2.087 143 I HA -0.284 3.886 4.170 -0.000 0.000 0.240 143 I C 2.520 178.629 176.117 -0.012 0.000 1.054 143 I CA 1.486 62.773 61.300 -0.021 0.000 1.311 143 I CB -0.746 37.209 38.000 -0.074 0.000 1.024 143 I HN 0.699 nan 8.210 nan 0.000 0.402 144 N N 1.025 119.722 118.700 -0.005 0.000 2.060 144 N HA -0.211 4.529 4.740 -0.000 0.000 0.195 144 N C 1.881 177.389 175.510 -0.003 0.000 1.028 144 N CA 1.950 55.000 53.050 0.000 0.000 0.861 144 N CB -0.291 38.199 38.487 0.006 0.000 1.029 144 N HN 0.422 nan 8.380 nan 0.000 0.428 145 A N 1.132 123.950 122.820 -0.005 0.000 1.972 145 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 145 A C 2.423 179.993 177.584 -0.023 0.000 1.169 145 A CA 0.933 52.962 52.037 -0.013 0.000 0.635 145 A CB -0.546 18.450 19.000 -0.008 0.000 0.810 145 A HN 0.225 nan 8.150 nan 0.000 0.446 146 L N -1.169 120.052 121.223 -0.004 0.000 2.095 146 L HA -0.031 4.309 4.340 -0.000 0.000 0.204 146 L C 2.512 179.405 176.870 0.038 0.000 1.080 146 L CA 0.725 55.568 54.840 0.005 0.000 0.759 146 L CB -0.363 41.737 42.059 0.068 0.000 0.914 146 L HN 0.396 nan 8.230 nan 0.000 0.439 147 L N -0.474 120.774 121.223 0.041 0.000 2.131 147 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 147 L C 2.773 179.674 176.870 0.051 0.000 1.092 147 L CA 0.967 55.846 54.840 0.064 0.000 0.759 147 L CB -0.141 41.938 42.059 0.034 0.000 0.903 147 L HN 0.396 nan 8.230 nan 0.000 0.435 148 Q N -0.555 119.249 119.800 0.006 0.000 2.079 148 Q HA -0.137 4.203 4.340 -0.000 0.000 0.200 148 Q C 2.325 178.307 176.000 -0.030 0.000 0.974 148 Q CA 1.595 57.382 55.803 -0.026 0.000 0.840 148 Q CB -0.404 28.299 28.738 -0.059 0.000 0.898 148 Q HN 0.571 nan 8.270 nan 0.000 0.430 149 A N 1.079 123.876 122.820 -0.039 0.000 1.908 149 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 149 A C 2.040 179.713 177.584 0.147 0.000 1.181 149 A CA 1.902 53.916 52.037 -0.039 0.000 0.627 149 A CB -0.431 18.337 19.000 -0.387 0.000 0.818 149 A HN 0.316 nan 8.150 nan 0.000 0.445 150 E N -0.371 119.977 120.200 0.247 0.000 2.347 150 E HA -0.049 4.301 4.350 -0.000 0.000 0.196 150 E C 1.534 178.282 176.600 0.246 0.000 1.008 150 E CA 1.214 57.866 56.400 0.420 0.000 0.852 150 E CB -0.146 29.810 29.700 0.427 0.000 0.783 150 E HN 0.299 nan 8.360 nan 0.000 0.505 151 V N 0.042 120.043 119.914 0.145 0.000 2.685 151 V HA -0.041 4.079 4.120 -0.000 0.000 0.244 151 V C 2.140 178.269 176.094 0.059 0.000 1.054 151 V CA 0.836 63.186 62.300 0.084 0.000 1.076 151 V CB -0.245 31.601 31.823 0.038 0.000 0.725 151 V HN 0.260 nan 8.190 nan 0.000 0.467 152 L N 0.941 122.173 121.223 0.015 0.000 2.217 152 L HA -0.069 4.271 4.340 -0.000 0.000 0.211 152 L C 2.668 179.651 176.870 0.189 0.000 1.107 152 L CA 1.565 56.374 54.840 -0.052 0.000 0.783 152 L CB -0.708 41.030 42.059 -0.535 0.000 0.919 152 L HN 0.532 nan 8.230 nan 0.000 0.442 153 S N -0.961 114.925 115.700 0.310 0.000 2.387 153 S HA -0.140 4.330 4.470 -0.000 0.000 0.226 153 S C 1.903 176.619 174.600 0.193 0.000 1.026 153 S CA 0.404 58.795 58.200 0.319 0.000 0.972 153 S CB -0.213 63.206 63.200 0.365 0.000 0.814 153 S HN 0.379 nan 8.310 nan 0.000 0.477 154 Q N 1.150 121.047 119.800 0.162 0.000 2.224 154 Q HA 0.059 4.399 4.340 -0.000 0.000 0.203 154 Q C 1.019 177.070 176.000 0.085 0.000 0.970 154 Q CA 0.763 56.631 55.803 0.108 0.000 0.865 154 Q CB -0.320 28.475 28.738 0.095 0.000 0.922 154 Q HN 0.745 nan 8.270 nan 0.000 0.445 155 Q N 0.438 120.291 119.800 0.088 0.000 2.404 155 Q HA 0.089 4.429 4.340 -0.000 0.000 0.272 155 Q C 0.112 176.157 176.000 0.074 0.000 0.939 155 Q CA 0.008 55.850 55.803 0.065 0.000 0.945 155 Q CB 0.357 29.122 28.738 0.044 0.000 1.195 155 Q HN 0.179 nan 8.270 nan 0.000 0.415 156 I N -0.005 120.611 120.570 0.077 0.000 3.813 156 I HA 0.081 4.251 4.170 -0.000 0.000 0.323 156 I C 0.592 176.740 176.117 0.052 0.000 1.536 156 I CA 0.310 61.653 61.300 0.071 0.000 1.083 156 I CB -0.066 37.984 38.000 0.084 0.000 1.265 156 I HN 0.112 nan 8.210 nan 0.000 0.507 157 T N -2.195 112.386 114.554 0.047 0.000 2.693 157 T HA 0.621 4.971 4.350 -0.000 0.000 0.278 157 T C 0.466 175.185 174.700 0.031 0.000 0.994 157 T CA -0.389 61.733 62.100 0.037 0.000 1.033 157 T CB 1.951 70.841 68.868 0.037 0.000 1.342 157 T HN 0.125 nan 8.240 nan 0.000 0.538 168 R N 1.070 121.570 120.500 0.000 0.000 3.351 168 R HA 0.471 4.811 4.340 -0.000 0.000 0.296 168 R C 0.926 177.199 176.300 -0.046 0.000 1.427 168 R CA 0.625 56.715 56.100 -0.017 0.000 1.257 168 R CB 0.182 30.490 30.300 0.014 0.000 1.378 168 R HN 0.372 nan 8.270 nan 0.000 0.610 169 A N 1.004 123.791 122.820 -0.054 0.000 1.864 169 A HA -0.011 4.309 4.320 -0.000 0.000 0.213 169 A C 1.158 178.684 177.584 -0.096 0.000 1.266 169 A CA 1.016 53.016 52.037 -0.063 0.000 0.612 169 A CB 0.045 19.012 19.000 -0.056 0.000 0.940 169 A HN 0.347 nan 8.150 nan 0.000 0.463 170 K N -3.263 117.063 120.400 -0.123 0.000 8.476 170 K HA -0.287 4.033 4.320 -0.000 0.000 0.488 170 K C -0.102 176.349 176.600 -0.249 0.000 0.381 170 K CA 1.798 57.970 56.287 -0.192 0.000 1.931 170 K CB -0.707 31.683 32.500 -0.184 0.000 0.770 170 K HN 0.488 nan 8.250 nan 0.000 0.953 171 R N -0.338 120.074 120.500 -0.146 0.000 3.194 171 R HA 0.002 4.342 4.340 -0.000 0.000 0.412 171 R C -1.074 175.250 176.300 0.040 0.000 1.180 171 R CA 0.576 56.631 56.100 -0.073 0.000 1.047 171 R CB -0.850 29.377 30.300 -0.122 0.000 2.598 171 R HN 0.343 nan 8.270 nan 0.000 0.633 172 I N 4.088 124.691 120.570 0.054 0.000 2.436 172 I HA 0.145 4.315 4.170 -0.000 0.000 0.289 172 I C 1.650 177.841 176.117 0.123 0.000 1.083 172 I CA 0.051 61.385 61.300 0.057 0.000 1.372 172 I CB 0.930 38.928 38.000 -0.004 0.000 1.408 172 I HN 0.648 nan 8.210 nan 0.000 0.516 173 A N 5.744 128.646 122.820 0.138 0.000 2.536 173 A HA 0.309 4.628 4.320 -0.000 0.000 0.234 173 A C 0.385 177.932 177.584 -0.062 0.000 1.076 173 A CA 0.048 52.082 52.037 -0.005 0.000 0.769 173 A CB 0.138 19.101 19.000 -0.062 0.000 1.020 173 A HN 0.807 nan 8.150 nan 0.000 0.508 174 S N 0.417 116.035 115.700 -0.136 0.000 2.571 174 S HA 0.515 4.985 4.470 -0.000 0.000 0.284 174 S C 0.533 175.069 174.600 -0.108 0.000 1.128 174 S CA -0.224 57.923 58.200 -0.087 0.000 0.970 174 S CB 0.723 63.886 63.200 -0.062 0.000 1.039 174 S HN 0.850 nan 8.310 nan 0.000 0.485 175 I N 1.965 122.494 120.570 -0.069 0.000 3.938 175 I HA -0.398 3.772 4.170 -0.000 0.000 0.148 175 I C 2.896 178.960 176.117 -0.088 0.000 0.715 175 I CA 2.650 63.913 61.300 -0.060 0.000 0.935 175 I CB -1.946 36.035 38.000 -0.032 0.000 0.757 175 I HN 0.965 nan 8.210 nan 0.000 0.267 176 T N -0.281 114.219 114.554 -0.089 0.000 2.653 176 T HA -0.295 4.055 4.350 -0.000 0.000 0.268 176 T C 1.739 176.344 174.700 -0.159 0.000 1.035 176 T CA 2.357 64.396 62.100 -0.102 0.000 1.154 176 T CB -0.503 68.313 68.868 -0.086 0.000 0.862 176 T HN 0.468 nan 8.240 nan 0.000 0.441 177 D N 0.205 120.452 120.400 -0.255 0.000 2.144 177 D HA -0.068 4.572 4.640 -0.000 0.000 0.199 177 D C 2.298 178.424 176.300 -0.290 0.000 0.984 177 D CA 1.216 54.956 54.000 -0.433 0.000 0.834 177 D CB -0.299 39.968 40.800 -0.888 0.000 0.955 177 D HN 0.374 nan 8.370 nan 0.000 0.465 178 V N 0.893 120.686 119.914 -0.201 0.000 2.295 178 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 178 V C 2.756 178.794 176.094 -0.093 0.000 1.049 178 V CA 1.282 63.509 62.300 -0.123 0.000 1.024 178 V CB -0.555 31.214 31.823 -0.091 0.000 0.648 178 V HN 0.287 nan 8.190 nan 0.000 0.447 179 C N -0.271 118.976 119.300 -0.089 0.000 2.435 179 C HA -0.128 4.332 4.460 -0.000 0.000 0.279 179 C C 2.742 177.694 174.990 -0.063 0.000 1.321 179 C CA 1.171 60.149 59.018 -0.067 0.000 1.752 179 C CB -0.865 26.841 27.740 -0.058 0.000 1.959 179 C HN 0.720 nan 8.230 nan 0.000 0.500 180 E N 0.786 120.938 120.200 -0.079 0.000 2.051 180 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 180 E C 2.252 178.826 176.600 -0.044 0.000 0.991 180 E CA 1.494 57.857 56.400 -0.061 0.000 0.799 180 E CB -0.245 29.409 29.700 -0.077 0.000 0.748 180 E HN 0.518 nan 8.360 nan 0.000 0.449 181 S N -0.441 115.227 115.700 -0.052 0.000 2.382 181 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 181 S C 1.991 176.575 174.600 -0.026 0.000 1.027 181 S CA 1.309 59.494 58.200 -0.025 0.000 0.991 181 S CB -0.173 63.016 63.200 -0.019 0.000 0.823 181 S HN 0.302 nan 8.310 nan 0.000 0.469 182 M N 0.642 120.219 119.600 -0.039 0.000 2.117 182 M HA -0.106 4.374 4.480 -0.000 0.000 0.262 182 M C 2.243 178.522 176.300 -0.035 0.000 1.065 182 M CA 1.493 56.770 55.300 -0.038 0.000 1.114 182 M CB -0.361 32.212 32.600 -0.046 0.000 1.361 182 M HN 0.235 nan 8.290 nan 0.000 0.408 183 K N 0.148 120.528 120.400 -0.033 0.000 2.063 183 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 183 K C 1.820 178.408 176.600 -0.021 0.000 1.048 183 K CA 1.477 57.747 56.287 -0.028 0.000 0.928 183 K CB -0.211 32.274 32.500 -0.025 0.000 0.713 183 K HN 0.444 nan 8.250 nan 0.000 0.442 184 E N 0.671 120.862 120.200 -0.016 0.000 2.007 184 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 184 E C 2.150 178.745 176.600 -0.009 0.000 0.999 184 E CA 1.017 57.413 56.400 -0.006 0.000 0.811 184 E CB 0.009 29.711 29.700 0.003 0.000 0.762 184 E HN 0.193 nan 8.360 nan 0.000 0.450 185 Q N 0.321 120.113 119.800 -0.013 0.000 2.297 185 Q HA -0.156 4.184 4.340 -0.000 0.000 0.208 185 Q C 2.132 178.111 176.000 -0.035 0.000 0.981 185 Q CA 0.739 56.531 55.803 -0.019 0.000 0.876 185 Q CB -0.266 28.459 28.738 -0.021 0.000 0.921 185 Q HN 0.195 nan 8.270 nan 0.000 0.446 186 L N 0.319 121.520 121.223 -0.037 0.000 2.201 186 L HA -0.104 4.236 4.340 -0.000 0.000 0.212 186 L C 1.957 178.801 176.870 -0.043 0.000 1.105 186 L CA 1.177 55.988 54.840 -0.048 0.000 0.775 186 L CB -0.616 41.417 42.059 -0.042 0.000 0.913 186 L HN 0.245 nan 8.230 nan 0.000 0.440 187 L N -1.046 120.160 121.223 -0.027 0.000 2.131 187 L HA -0.059 4.281 4.340 -0.000 0.000 0.206 187 L C 2.450 179.309 176.870 -0.018 0.000 1.087 187 L CA 1.745 56.574 54.840 -0.019 0.000 0.767 187 L CB -0.438 41.617 42.059 -0.007 0.000 0.917 187 L HN 0.276 nan 8.230 nan 0.000 0.441 188 V N -0.424 119.484 119.914 -0.011 0.000 2.970 188 V HA -0.171 3.949 4.120 -0.000 0.000 0.260 188 V C 2.267 178.358 176.094 -0.004 0.000 1.100 188 V CA 1.163 63.469 62.300 0.011 0.000 1.122 188 V CB -0.254 31.587 31.823 0.030 0.000 0.721 188 V HN 0.474 nan 8.190 nan 0.000 0.483 189 L N -0.597 120.584 121.223 -0.069 0.000 2.201 189 L HA -0.042 4.298 4.340 -0.000 0.000 0.212 189 L C 2.343 179.140 176.870 -0.121 0.000 1.105 189 L CA 1.531 56.273 54.840 -0.164 0.000 0.775 189 L CB 0.022 41.950 42.059 -0.218 0.000 0.913 189 L HN 0.321 nan 8.230 nan 0.000 0.440 190 V N -0.265 119.604 119.914 -0.076 0.000 2.407 190 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 190 V C 2.290 178.324 176.094 -0.100 0.000 1.041 190 V CA 1.795 64.054 62.300 -0.068 0.000 1.040 190 V CB -0.187 31.620 31.823 -0.027 0.000 0.671 190 V HN 0.482 nan 8.190 nan 0.000 0.455 191 E N -1.097 119.043 120.200 -0.099 0.000 2.268 191 E HA -0.268 4.082 4.350 -0.000 0.000 0.195 191 E C 1.946 178.367 176.600 -0.298 0.000 0.995 191 E CA 1.297 57.550 56.400 -0.246 0.000 0.836 191 E CB -0.146 29.478 29.700 -0.128 0.000 0.763 191 E HN 0.708 nan 8.360 nan 0.000 0.491 192 W N 0.884 122.024 121.300 -0.266 0.000 2.380 192 W HA -0.098 4.562 4.660 -0.000 0.000 0.317 192 W C 2.247 178.577 176.519 -0.315 0.000 1.196 192 W CA 2.178 59.405 57.345 -0.196 0.000 1.307 192 W CB -0.643 28.683 29.460 -0.224 0.000 1.157 192 W HN 0.101 nan 8.180 nan 0.000 0.483 193 A N 0.841 123.528 122.820 -0.221 0.000 1.917 193 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 193 A C 1.837 179.194 177.584 -0.378 0.000 1.182 193 A CA 2.263 53.856 52.037 -0.740 0.000 0.633 193 A CB -0.886 17.448 19.000 -1.108 0.000 0.819 193 A HN 0.436 nan 8.150 nan 0.000 0.448 194 K N -1.641 118.644 120.400 -0.193 0.000 2.555 194 K HA -0.039 4.281 4.320 -0.000 0.000 0.193 194 K C 0.355 176.869 176.600 -0.144 0.000 1.032 194 K CA 0.655 56.905 56.287 -0.063 0.000 1.004 194 K CB -0.094 32.301 32.500 -0.174 0.000 0.804 194 K HN 0.629 nan 8.250 nan 0.000 0.496 195 Y N -0.071 120.185 120.300 -0.074 0.000 2.467 195 Y HA 0.276 4.826 4.550 -0.000 0.000 0.250 195 Y C 0.287 176.111 175.900 -0.125 0.000 1.155 195 Y CA -0.886 57.158 58.100 -0.095 0.000 1.249 195 Y CB 0.379 38.762 38.460 -0.128 0.000 1.146 195 Y HN -0.116 nan 8.280 nan 0.000 0.524 196 I N 2.058 122.628 120.570 0.001 0.000 2.328 196 I HA 0.184 4.354 4.170 -0.000 0.000 0.287 196 I C -1.640 174.569 176.117 0.154 0.000 1.012 196 I CA -1.920 59.388 61.300 0.014 0.000 1.195 196 I CB 1.819 39.776 38.000 -0.072 0.000 1.350 196 I HN -0.117 nan 8.210 nan 0.000 0.464 197 P HA -0.269 nan 4.420 nan 0.000 0.215 197 P C 1.596 178.962 177.300 0.110 0.000 1.163 197 P CA 1.601 64.758 63.100 0.094 0.000 0.894 197 P CB 0.274 32.004 31.700 0.051 0.000 0.791 198 A N -1.307 121.577 122.820 0.108 0.000 1.927 198 A HA -0.266 4.054 4.320 -0.000 0.000 0.220 198 A C 2.164 179.872 177.584 0.208 0.000 1.185 198 A CA 1.989 54.081 52.037 0.093 0.000 0.639 198 A CB -1.874 17.119 19.000 -0.011 0.000 0.820 198 A HN 0.196 nan 8.150 nan 0.000 0.451 199 F N 0.339 120.423 119.950 0.222 0.000 2.060 199 F HA -0.190 4.337 4.527 -0.000 0.000 0.295 199 F C 2.549 178.434 175.800 0.141 0.000 1.120 199 F CA 1.535 59.701 58.000 0.277 0.000 1.205 199 F CB -0.887 38.298 39.000 0.309 0.000 0.986 199 F HN 0.302 nan 8.300 nan 0.000 0.470 200 C N 1.024 120.355 119.300 0.051 0.000 2.391 200 C HA -0.239 4.221 4.460 -0.000 0.000 0.276 200 C C 2.606 177.521 174.990 -0.126 0.000 1.217 200 C CA 1.628 60.598 59.018 -0.080 0.000 1.766 200 C CB -1.441 26.330 27.740 0.051 0.000 2.046 200 C HN 0.550 nan 8.230 nan 0.000 0.475 201 E N 0.165 120.332 120.200 -0.056 0.000 2.265 201 E HA -0.064 4.286 4.350 -0.000 0.000 0.196 201 E C 0.576 177.128 176.600 -0.080 0.000 0.996 201 E CA 0.272 56.643 56.400 -0.049 0.000 0.832 201 E CB -0.097 29.595 29.700 -0.014 0.000 0.756 201 E HN 0.639 nan 8.360 nan 0.000 0.491 202 L N 1.164 122.307 121.223 -0.133 0.000 2.472 202 L HA 0.089 4.429 4.340 -0.000 0.000 0.260 202 L C 0.849 177.629 176.870 -0.150 0.000 1.209 202 L CA -0.393 54.369 54.840 -0.131 0.000 0.817 202 L CB 0.291 42.258 42.059 -0.152 0.000 1.106 202 L HN 0.030 nan 8.230 nan 0.000 0.479 203 L N 0.643 121.805 121.223 -0.102 0.000 2.425 203 L HA 0.013 4.353 4.340 -0.000 0.000 0.225 203 L C 1.379 178.184 176.870 -0.108 0.000 1.222 203 L CA -0.226 54.563 54.840 -0.085 0.000 0.832 203 L CB 0.175 42.203 42.059 -0.052 0.000 1.238 203 L HN 0.587 nan 8.230 nan 0.000 0.533 204 L N 0.090 121.269 121.223 -0.073 0.000 2.068 204 L HA -0.148 4.192 4.340 -0.000 0.000 0.204 204 L C 2.363 179.208 176.870 -0.041 0.000 1.076 204 L CA 1.063 55.865 54.840 -0.063 0.000 0.753 204 L CB -0.500 41.536 42.059 -0.037 0.000 0.910 204 L HN 0.798 nan 8.230 nan 0.000 0.439 205 D N -0.385 119.997 120.400 -0.030 0.000 2.149 205 D HA -0.259 4.381 4.640 -0.000 0.000 0.198 205 D C 1.225 177.516 176.300 -0.015 0.000 0.990 205 D CA 1.467 55.456 54.000 -0.017 0.000 0.839 205 D CB -0.389 40.401 40.800 -0.015 0.000 0.948 205 D HN 0.304 nan 8.370 nan 0.000 0.460 206 D N 0.792 121.176 120.400 -0.027 0.000 2.149 206 D HA -0.090 4.550 4.640 -0.000 0.000 0.201 206 D C 2.341 178.644 176.300 0.004 0.000 0.972 206 D CA 0.766 54.755 54.000 -0.017 0.000 0.835 206 D CB -0.221 40.563 40.800 -0.027 0.000 0.966 206 D HN 0.363 nan 8.370 nan 0.000 0.476 207 Q N -0.008 119.764 119.800 -0.045 0.000 2.119 207 Q HA -0.081 4.259 4.340 -0.000 0.000 0.201 207 Q C 2.245 178.372 176.000 0.212 0.000 0.972 207 Q CA 0.798 56.624 55.803 0.038 0.000 0.847 207 Q CB 0.111 28.725 28.738 -0.207 0.000 0.903 207 Q HN 0.176 nan 8.270 nan 0.000 0.433 208 V N 0.990 120.958 119.914 0.090 0.000 2.307 208 V HA -0.278 3.842 4.120 -0.000 0.000 0.245 208 V C 2.332 178.454 176.094 0.046 0.000 1.045 208 V CA 1.762 64.107 62.300 0.074 0.000 1.024 208 V CB -1.096 30.745 31.823 0.029 0.000 0.651 208 V HN 0.395 nan 8.190 nan 0.000 0.449 209 A N -0.046 122.785 122.820 0.017 0.000 1.903 209 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 209 A C 2.225 179.773 177.584 -0.060 0.000 1.191 209 A CA 2.291 54.316 52.037 -0.020 0.000 0.638 209 A CB -0.672 18.318 19.000 -0.017 0.000 0.823 209 A HN 0.517 nan 8.150 nan 0.000 0.451 210 L N -1.248 119.933 121.223 -0.071 0.000 2.156 210 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 210 L C 2.425 179.161 176.870 -0.223 0.000 1.095 210 L CA 0.717 55.379 54.840 -0.298 0.000 0.770 210 L CB -0.363 41.336 42.059 -0.599 0.000 0.914 210 L HN 0.346 nan 8.230 nan 0.000 0.439 211 L N -0.873 120.377 121.223 0.045 0.000 2.291 211 L HA -0.096 4.244 4.340 -0.000 0.000 0.214 211 L C 2.653 179.526 176.870 0.005 0.000 1.120 211 L CA 0.861 55.783 54.840 0.136 0.000 0.799 211 L CB -0.246 41.910 42.059 0.161 0.000 0.925 211 L HN 0.150 nan 8.230 nan 0.000 0.446 212 R N -0.599 119.877 120.500 -0.039 0.000 2.100 212 R HA 0.037 4.377 4.340 -0.000 0.000 0.220 212 R C 2.468 178.671 176.300 -0.162 0.000 1.091 212 R CA 0.923 56.973 56.100 -0.084 0.000 0.986 212 R CB -0.309 29.947 30.300 -0.074 0.000 0.888 212 R HN 0.277 nan 8.270 nan 0.000 0.444 213 A N 0.722 123.407 122.820 -0.225 0.000 1.917 213 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 213 A C 0.661 177.777 177.584 -0.781 0.000 1.182 213 A CA 1.609 53.352 52.037 -0.489 0.000 0.633 213 A CB -0.345 18.358 19.000 -0.494 0.000 0.819 213 A HN 0.458 nan 8.150 nan 0.000 0.448 214 H N -2.606 116.462 119.070 -0.005 0.000 2.767 214 H HA 0.553 5.109 4.556 -0.000 0.000 0.235 214 H C 1.291 176.675 175.328 0.093 0.000 1.256 214 H CA 0.071 56.159 56.048 0.067 0.000 0.957 214 H CB 0.309 30.177 29.762 0.176 0.000 2.117 214 H HN 0.407 nan 8.280 nan 0.000 0.602 215 A N 0.618 123.450 122.820 0.021 0.000 1.865 215 A HA -0.114 4.205 4.320 -0.000 0.000 0.217 215 A C 2.607 180.201 177.584 0.017 0.000 1.191 215 A CA 1.832 53.859 52.037 -0.015 0.000 0.623 215 A CB -1.078 17.884 19.000 -0.063 0.000 0.826 215 A HN 0.576 nan 8.150 nan 0.000 0.444 216 G N -0.510 108.276 108.800 -0.024 0.000 2.476 216 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 216 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 216 G C 1.433 176.337 174.900 0.007 0.000 1.164 216 G CA 1.252 46.330 45.100 -0.037 0.000 0.768 216 G HN 0.666 nan 8.290 nan 0.000 0.560 217 E N -0.341 119.895 120.200 0.060 0.000 2.051 217 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 217 E C 2.289 178.882 176.600 -0.011 0.000 0.991 217 E CA 1.024 57.451 56.400 0.046 0.000 0.799 217 E CB -0.211 29.543 29.700 0.090 0.000 0.748 217 E HN 0.574 nan 8.360 nan 0.000 0.449 218 H N 0.331 119.358 119.070 -0.072 0.000 2.387 218 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 218 H C 1.990 177.240 175.328 -0.129 0.000 1.099 218 H CA 1.264 57.217 56.048 -0.160 0.000 1.315 218 H CB -0.105 29.508 29.762 -0.249 0.000 1.380 218 H HN 0.088 nan 8.280 nan 0.000 0.513 219 L N -0.572 120.663 121.223 0.020 0.000 2.093 219 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 219 L C 2.213 179.065 176.870 -0.029 0.000 1.085 219 L CA 0.848 55.677 54.840 -0.017 0.000 0.755 219 L CB -0.305 41.739 42.059 -0.025 0.000 0.904 219 L HN 0.276 nan 8.230 nan 0.000 0.435 220 L N -0.705 120.497 121.223 -0.036 0.000 2.109 220 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 220 L C 2.419 179.244 176.870 -0.074 0.000 1.086 220 L CA 0.803 55.612 54.840 -0.052 0.000 0.760 220 L CB -0.056 41.976 42.059 -0.045 0.000 0.910 220 L HN 0.266 nan 8.230 nan 0.000 0.437 221 L N -0.905 120.275 121.223 -0.071 0.000 2.156 221 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 221 L C 2.325 179.240 176.870 0.075 0.000 1.095 221 L CA 1.368 56.180 54.840 -0.047 0.000 0.770 221 L CB -0.552 41.453 42.059 -0.091 0.000 0.914 221 L HN 0.316 nan 8.230 nan 0.000 0.439 222 G N -0.916 107.917 108.800 0.055 0.000 2.402 222 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 222 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 222 G C 1.623 176.520 174.900 -0.005 0.000 1.162 222 G CA 0.661 45.811 45.100 0.083 0.000 0.777 222 G HN 0.513 nan 8.290 nan 0.000 0.539 223 A N -0.163 122.639 122.820 -0.030 0.000 1.968 223 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 223 A C 2.432 179.974 177.584 -0.070 0.000 1.169 223 A CA 2.310 54.322 52.037 -0.041 0.000 0.638 223 A CB -0.845 18.129 19.000 -0.042 0.000 0.812 223 A HN 0.352 nan 8.150 nan 0.000 0.446 224 T N -0.737 113.738 114.554 -0.132 0.000 2.737 224 T HA -0.146 4.204 4.350 -0.000 0.000 0.265 224 T C 2.098 176.676 174.700 -0.204 0.000 1.038 224 T CA 2.036 63.993 62.100 -0.237 0.000 1.144 224 T CB -0.246 68.336 68.868 -0.477 0.000 0.866 224 T HN 0.439 nan 8.240 nan 0.000 0.434 225 K N 1.305 121.603 120.400 -0.171 0.000 2.009 225 K HA -0.029 4.291 4.320 -0.000 0.000 0.210 225 K C 2.421 178.963 176.600 -0.097 0.000 1.049 225 K CA 1.740 57.936 56.287 -0.151 0.000 0.929 225 K CB -0.555 31.617 32.500 -0.548 0.000 0.714 225 K HN 0.302 nan 8.250 nan 0.000 0.440 226 R N -0.354 120.102 120.500 -0.073 0.000 2.152 226 R HA 0.009 4.349 4.340 -0.000 0.000 0.232 226 R C 1.410 177.784 176.300 0.124 0.000 1.117 226 R CA 1.566 57.673 56.100 0.011 0.000 0.981 226 R CB -0.118 30.194 30.300 0.020 0.000 0.870 226 R HN 0.176 nan 8.270 nan 0.000 0.451 227 S N 0.541 116.302 115.700 0.101 0.000 2.548 227 S HA -0.008 4.462 4.470 -0.000 0.000 0.215 227 S C 1.543 176.267 174.600 0.207 0.000 0.976 227 S CA 0.340 58.670 58.200 0.216 0.000 0.908 227 S CB 0.236 63.485 63.200 0.082 0.000 0.781 227 S HN 0.451 nan 8.310 nan 0.000 0.519 228 M N 0.855 120.508 119.600 0.087 0.000 2.460 228 M HA 0.051 4.531 4.480 -0.000 0.000 0.263 228 M C 1.612 177.903 176.300 -0.016 0.000 1.071 228 M CA 1.109 56.445 55.300 0.061 0.000 1.096 228 M CB -0.761 31.901 32.600 0.104 0.000 1.408 228 M HN 0.180 nan 8.290 nan 0.000 0.463 229 V N -2.488 117.334 119.914 -0.153 0.000 3.573 229 V HA 0.243 4.363 4.120 -0.000 0.000 0.270 229 V C 0.174 175.937 176.094 -0.550 0.000 1.221 229 V CA 0.027 62.093 62.300 -0.391 0.000 1.163 229 V CB -1.405 30.073 31.823 -0.575 0.000 0.847 229 V HN 0.317 nan 8.190 nan 0.000 0.468 230 F N -0.167 119.780 119.950 -0.006 0.000 2.572 230 F HA 0.734 5.261 4.527 -0.000 0.000 0.342 230 F C 0.394 176.192 175.800 -0.003 0.000 1.064 230 F CA -1.149 56.847 58.000 -0.007 0.000 1.008 230 F CB 1.212 40.204 39.000 -0.012 0.000 1.303 230 F HN -0.324 nan 8.300 nan 0.000 0.492 231 K N 1.023 121.552 120.400 0.215 0.000 2.413 231 K HA 0.217 4.536 4.320 -0.000 0.000 0.257 231 K C -1.138 175.517 176.600 0.092 0.000 0.946 231 K CA -0.259 56.096 56.287 0.114 0.000 0.823 231 K CB 1.225 33.770 32.500 0.075 0.000 1.109 231 K HN 0.656 nan 8.250 nan 0.000 0.427 232 D N 0.822 121.261 120.400 0.066 0.000 2.981 232 D HA -0.146 4.494 4.640 -0.000 0.000 0.223 232 D C -0.923 175.385 176.300 0.014 0.000 1.151 232 D CA 0.835 54.858 54.000 0.037 0.000 0.827 232 D CB -0.851 39.968 40.800 0.032 0.000 1.101 232 D HN 0.198 nan 8.370 nan 0.000 0.426 233 V N 0.032 119.957 119.914 0.019 0.000 2.969 233 V HA 0.460 4.580 4.120 -0.000 0.000 0.304 233 V C 0.179 176.238 176.094 -0.059 0.000 1.192 233 V CA -0.933 61.335 62.300 -0.053 0.000 0.962 233 V CB 2.630 34.368 31.823 -0.142 0.000 1.045 233 V HN 0.018 nan 8.190 nan 0.000 0.428 234 L N 4.093 125.263 121.223 -0.087 0.000 2.325 234 L HA 0.679 5.019 4.340 -0.000 0.000 0.278 234 L C -0.947 175.845 176.870 -0.131 0.000 1.023 234 L CA -0.742 54.056 54.840 -0.071 0.000 0.811 234 L CB 1.838 43.868 42.059 -0.049 0.000 1.249 234 L HN 0.487 nan 8.230 nan 0.000 0.431 235 L N 3.814 124.972 121.223 -0.108 0.000 2.343 235 L HA 0.510 4.850 4.340 -0.000 0.000 0.278 235 L C -0.624 176.225 176.870 -0.035 0.000 0.996 235 L CA -0.047 54.716 54.840 -0.128 0.000 0.831 235 L CB 1.369 43.318 42.059 -0.182 0.000 1.232 235 L HN 0.407 nan 8.230 nan 0.000 0.413 236 L N 3.904 125.121 121.223 -0.011 0.000 2.439 236 L HA 0.422 4.762 4.340 -0.000 0.000 0.261 236 L C 1.594 178.482 176.870 0.030 0.000 1.153 236 L CA -0.041 54.808 54.840 0.015 0.000 0.808 236 L CB 0.763 42.844 42.059 0.037 0.000 1.126 236 L HN 0.800 nan 8.230 nan 0.000 0.460 237 G N 0.462 109.278 108.800 0.027 0.000 2.625 237 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.214 237 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.214 237 G C 0.762 175.690 174.900 0.047 0.000 1.132 237 G CA 0.422 45.541 45.100 0.031 0.000 0.782 237 G HN 0.778 nan 8.290 nan 0.000 0.538 238 N N -0.318 118.431 118.700 0.081 0.000 2.389 238 N HA 0.141 4.881 4.740 -0.000 0.000 0.260 238 N C -0.142 175.462 175.510 0.157 0.000 1.191 238 N CA -0.149 52.974 53.050 0.122 0.000 0.885 238 N CB 0.329 38.908 38.487 0.154 0.000 1.162 238 N HN 0.071 nan 8.380 nan 0.000 0.512 239 D N -0.440 119.995 120.400 0.059 0.000 3.635 239 D HA -0.239 4.401 4.640 -0.000 0.000 0.258 239 D C -1.039 175.287 176.300 0.044 0.000 1.899 239 D CA 0.967 54.939 54.000 -0.048 0.000 1.163 239 D CB -0.697 39.984 40.800 -0.198 0.000 0.848 239 D HN 0.268 nan 8.370 nan 0.000 1.044 240 Y N -2.511 117.747 120.300 -0.071 0.000 2.572 240 Y HA -0.165 4.385 4.550 -0.000 0.000 0.025 240 Y C 0.529 176.364 175.900 -0.109 0.000 1.771 240 Y CA 0.748 58.801 58.100 -0.078 0.000 1.373 240 Y CB -0.777 37.648 38.460 -0.059 0.000 2.022 240 Y HN 0.477 nan 8.280 nan 0.000 0.264 241 I N -0.096 120.487 120.570 0.023 0.000 2.797 241 I HA 0.904 5.074 4.170 -0.000 0.000 0.307 241 I C -0.703 175.390 176.117 -0.040 0.000 1.033 241 I CA -1.349 59.907 61.300 -0.073 0.000 1.071 241 I CB 2.246 40.150 38.000 -0.160 0.000 1.255 241 I HN 0.252 nan 8.210 nan 0.000 0.445 242 V N 4.072 123.945 119.914 -0.067 0.000 2.327 242 V HA 0.363 4.483 4.120 -0.000 0.000 0.272 242 V C -2.296 173.757 176.094 -0.069 0.000 1.019 242 V CA -1.388 60.879 62.300 -0.055 0.000 0.814 242 V CB 0.735 32.532 31.823 -0.043 0.000 1.040 242 V HN 0.678 nan 8.190 nan 0.000 0.440 243 P HA 0.162 nan 4.420 nan 0.000 0.269 243 P C 1.004 178.264 177.300 -0.066 0.000 1.217 243 P CA -0.068 62.975 63.100 -0.094 0.000 0.783 243 P CB 0.880 32.490 31.700 -0.149 0.000 0.898 244 R N 1.438 121.917 120.500 -0.033 0.000 2.132 244 R HA -0.206 4.134 4.340 -0.000 0.000 0.233 244 R C 0.814 177.141 176.300 0.044 0.000 1.125 244 R CA 1.683 57.790 56.100 0.011 0.000 0.914 244 R CB -0.816 29.506 30.300 0.036 0.000 0.845 244 R HN 0.683 nan 8.270 nan 0.000 0.431 245 H N -0.732 118.338 119.070 -0.000 0.000 2.604 245 H HA 0.285 4.841 4.556 -0.000 0.000 0.306 245 H C -1.509 173.819 175.328 -0.000 0.000 1.075 245 H CA -1.268 54.781 56.048 0.001 0.000 1.357 245 H CB 0.923 30.687 29.762 0.002 0.000 1.426 245 H HN 0.258 nan 8.280 nan 0.000 0.470 246 C N 8.411 127.733 119.300 0.037 0.000 2.522 246 C HA 0.343 4.803 4.460 -0.000 0.000 0.344 246 C C -1.884 173.139 174.990 0.056 0.000 1.104 246 C CA -1.449 57.529 59.018 -0.067 0.000 1.317 246 C CB 0.877 28.577 27.740 -0.066 0.000 1.896 246 C HN 0.771 nan 8.230 nan 0.000 0.443 247 P HA -0.163 nan 4.420 nan 0.000 0.211 247 P C 1.517 178.841 177.300 0.041 0.000 1.179 247 P CA 1.985 65.135 63.100 0.083 0.000 0.910 247 P CB 0.106 31.857 31.700 0.085 0.000 0.785 248 E N -0.106 120.106 120.200 0.019 0.000 2.171 248 E HA -0.165 4.185 4.350 -0.000 0.000 0.197 248 E C 1.219 177.822 176.600 0.005 0.000 0.997 248 E CA 1.153 57.559 56.400 0.008 0.000 0.810 248 E CB -1.134 28.565 29.700 -0.002 0.000 0.738 248 E HN 0.329 nan 8.360 nan 0.000 0.467 249 L N 1.057 122.282 121.223 0.004 0.000 3.096 249 L HA 0.428 4.767 4.340 -0.000 0.000 0.247 249 L C 0.224 177.106 176.870 0.020 0.000 1.321 249 L CA -0.431 54.411 54.840 0.003 0.000 1.044 249 L CB 0.371 42.422 42.059 -0.014 0.000 1.434 249 L HN 0.004 nan 8.230 nan 0.000 0.533 250 A N -0.201 122.640 122.820 0.035 0.000 2.248 250 A HA 0.521 4.841 4.320 -0.000 0.000 0.316 250 A C 1.051 178.661 177.584 0.043 0.000 1.101 250 A CA 0.164 52.230 52.037 0.048 0.000 0.875 250 A CB 1.132 20.167 19.000 0.059 0.000 1.207 250 A HN 0.454 nan 8.150 nan 0.000 0.504 251 E N -2.613 117.614 120.200 0.046 0.000 3.975 251 E HA -0.240 4.110 4.350 -0.000 0.000 0.342 251 E C 0.191 176.826 176.600 0.058 0.000 0.677 251 E CA 2.353 58.786 56.400 0.054 0.000 1.238 251 E CB -1.351 28.384 29.700 0.058 0.000 1.665 251 E HN 0.701 nan 8.360 nan 0.000 0.429 252 M N -1.261 118.363 119.600 0.041 0.000 2.112 252 M HA 0.310 4.790 4.480 -0.000 0.000 0.397 252 M C 1.050 177.362 176.300 0.020 0.000 0.854 252 M CA 0.952 56.269 55.300 0.028 0.000 1.097 252 M CB 0.448 33.058 32.600 0.017 0.000 2.136 252 M HN 0.239 nan 8.290 nan 0.000 0.720 253 S N -0.336 115.381 115.700 0.028 0.000 2.507 253 S HA -0.059 4.411 4.470 -0.000 0.000 0.235 253 S C 1.736 176.352 174.600 0.025 0.000 0.988 253 S CA 0.708 58.925 58.200 0.029 0.000 0.944 253 S CB -0.472 62.757 63.200 0.049 0.000 0.762 253 S HN 0.594 nan 8.310 nan 0.000 0.526 254 R N 0.437 120.952 120.500 0.025 0.000 2.119 254 R HA 0.121 4.461 4.340 -0.000 0.000 0.222 254 R C 2.023 178.331 176.300 0.013 0.000 1.088 254 R CA 1.102 57.215 56.100 0.022 0.000 0.984 254 R CB -0.489 29.827 30.300 0.027 0.000 0.884 254 R HN 0.358 nan 8.270 nan 0.000 0.447 255 V N 0.519 120.438 119.914 0.008 0.000 2.453 255 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 255 V C 2.040 178.130 176.094 -0.006 0.000 1.048 255 V CA 1.689 63.988 62.300 -0.002 0.000 1.049 255 V CB -0.116 31.700 31.823 -0.010 0.000 0.672 255 V HN 0.262 nan 8.190 nan 0.000 0.457 256 S N 0.485 116.183 115.700 -0.003 0.000 2.353 256 S HA -0.168 4.302 4.470 -0.000 0.000 0.222 256 S C 1.912 176.510 174.600 -0.003 0.000 1.035 256 S CA 1.862 60.058 58.200 -0.007 0.000 1.025 256 S CB -0.371 62.828 63.200 -0.002 0.000 0.902 256 S HN 0.504 nan 8.310 nan 0.000 0.440 257 I N 1.428 122.002 120.570 0.007 0.000 2.118 257 I HA -0.262 3.908 4.170 -0.000 0.000 0.241 257 I C 2.786 178.905 176.117 0.004 0.000 1.070 257 I CA 1.410 62.716 61.300 0.010 0.000 1.327 257 I CB -0.416 37.594 38.000 0.017 0.000 1.034 257 I HN 0.201 nan 8.210 nan 0.000 0.405 258 R N 0.740 121.241 120.500 0.002 0.000 2.083 258 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 258 R C 2.346 178.639 176.300 -0.012 0.000 1.137 258 R CA 1.661 57.760 56.100 -0.002 0.000 0.951 258 R CB -0.527 29.773 30.300 -0.000 0.000 0.851 258 R HN 0.377 nan 8.270 nan 0.000 0.434 259 I N 0.935 121.493 120.570 -0.021 0.000 2.208 259 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 259 I C 2.368 178.460 176.117 -0.043 0.000 1.097 259 I CA 1.365 62.640 61.300 -0.042 0.000 1.363 259 I CB -0.354 37.617 38.000 -0.048 0.000 1.051 259 I HN 0.149 nan 8.210 nan 0.000 0.413 260 L N 0.261 121.471 121.223 -0.022 0.000 2.027 260 L HA -0.216 4.124 4.340 -0.000 0.000 0.206 260 L C 2.197 179.068 176.870 0.001 0.000 1.074 260 L CA 1.382 56.217 54.840 -0.009 0.000 0.745 260 L CB -0.564 41.496 42.059 0.003 0.000 0.898 260 L HN 0.283 nan 8.230 nan 0.000 0.433 261 D N -0.387 120.015 120.400 0.004 0.000 2.162 261 D HA -0.122 4.518 4.640 -0.000 0.000 0.205 261 D C 1.914 178.223 176.300 0.015 0.000 0.964 261 D CA 1.070 55.078 54.000 0.013 0.000 0.847 261 D CB -0.010 40.797 40.800 0.013 0.000 0.988 261 D HN 0.388 nan 8.370 nan 0.000 0.480 262 E N -0.393 119.811 120.200 0.006 0.000 2.447 262 E HA 0.150 4.500 4.350 -0.000 0.000 0.195 262 E C 1.670 178.277 176.600 0.011 0.000 1.028 262 E CA 0.152 56.559 56.400 0.011 0.000 0.876 262 E CB 0.722 30.425 29.700 0.005 0.000 0.885 262 E HN 0.213 nan 8.360 nan 0.000 0.500 263 L N -1.165 120.044 121.223 -0.023 0.000 2.691 263 L HA 0.079 4.419 4.340 -0.000 0.000 0.185 263 L C 2.050 178.844 176.870 -0.127 0.000 1.081 263 L CA 0.122 54.910 54.840 -0.087 0.000 0.865 263 L CB -0.154 41.794 42.059 -0.186 0.000 1.370 263 L HN -0.064 nan 8.230 nan 0.000 0.488 264 V N 0.961 120.801 119.914 -0.123 0.000 2.237 264 V HA -0.324 3.796 4.120 -0.000 0.000 0.245 264 V C 2.377 178.513 176.094 0.069 0.000 1.046 264 V CA 2.160 64.420 62.300 -0.066 0.000 1.007 264 V CB -0.353 31.449 31.823 -0.035 0.000 0.638 264 V HN 0.300 nan 8.190 nan 0.000 0.445 265 L N 0.166 121.423 121.223 0.056 0.000 1.997 265 L HA -0.187 4.153 4.340 -0.000 0.000 0.216 265 L C -0.031 176.906 176.870 0.111 0.000 1.074 265 L CA 2.424 57.307 54.840 0.073 0.000 0.763 265 L CB -1.251 40.837 42.059 0.049 0.000 0.890 265 L HN 0.308 nan 8.230 nan 0.000 0.434 266 P HA -0.169 nan 4.420 nan 0.000 0.218 266 P C 1.316 178.756 177.300 0.234 0.000 1.148 266 P CA 1.354 64.550 63.100 0.160 0.000 0.822 266 P CB -0.063 31.737 31.700 0.166 0.000 0.784 267 F N -0.154 119.809 119.950 0.022 0.000 2.171 267 F HA -0.142 4.385 4.527 -0.000 0.000 0.300 267 F C 2.354 178.163 175.800 0.016 0.000 1.090 267 F CA 1.416 59.431 58.000 0.025 0.000 1.293 267 F CB -1.017 37.998 39.000 0.025 0.000 1.013 267 F HN -0.008 nan 8.300 nan 0.000 0.486 268 Q N -0.394 119.527 119.800 0.201 0.000 2.049 268 Q HA -0.173 4.167 4.340 -0.000 0.000 0.198 268 Q C 2.111 178.144 176.000 0.055 0.000 0.971 268 Q CA 1.574 57.437 55.803 0.100 0.000 0.833 268 Q CB -0.247 28.538 28.738 0.079 0.000 0.896 268 Q HN 0.458 nan 8.270 nan 0.000 0.434 269 E N 0.504 120.739 120.200 0.058 0.000 2.106 269 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 269 E C 1.821 178.431 176.600 0.017 0.000 0.984 269 E CA 0.681 57.100 56.400 0.032 0.000 0.806 269 E CB 0.067 29.788 29.700 0.036 0.000 0.750 269 E HN 0.272 nan 8.360 nan 0.000 0.458 270 L N 0.516 121.749 121.223 0.016 0.000 2.478 270 L HA -0.045 4.295 4.340 -0.000 0.000 0.223 270 L C 0.206 177.061 176.870 -0.025 0.000 1.140 270 L CA 0.131 54.964 54.840 -0.011 0.000 0.842 270 L CB 0.193 42.229 42.059 -0.038 0.000 0.953 270 L HN 0.098 nan 8.230 nan 0.000 0.452 271 Q N 0.977 120.766 119.800 -0.020 0.000 2.453 271 Q HA -0.199 4.141 4.340 -0.000 0.000 0.330 271 Q C -0.199 175.773 176.000 -0.046 0.000 1.417 271 Q CA 0.825 56.616 55.803 -0.021 0.000 0.902 271 Q CB -1.696 27.035 28.738 -0.011 0.000 1.154 271 Q HN 0.447 nan 8.270 nan 0.000 0.395 272 I N 1.633 122.127 120.570 -0.127 0.000 2.692 272 I HA -0.064 4.105 4.170 -0.000 0.000 0.284 272 I C 1.112 177.181 176.117 -0.079 0.000 1.159 272 I CA 0.308 61.493 61.300 -0.192 0.000 1.423 272 I CB 0.492 38.146 38.000 -0.576 0.000 1.380 272 I HN 0.246 nan 8.210 nan 0.000 0.580 273 D N 3.194 123.587 120.400 -0.012 0.000 2.340 273 D HA 0.173 4.813 4.640 -0.000 0.000 0.243 273 D C 0.192 176.520 176.300 0.048 0.000 0.988 273 D CA -0.696 53.323 54.000 0.031 0.000 0.959 273 D CB 0.947 41.798 40.800 0.086 0.000 1.226 273 D HN 0.348 nan 8.370 nan 0.000 0.509 274 D N -0.333 120.095 120.400 0.047 0.000 2.203 274 D HA -0.184 4.456 4.640 -0.000 0.000 0.199 274 D C 1.252 177.598 176.300 0.076 0.000 0.997 274 D CA 1.127 55.173 54.000 0.077 0.000 0.863 274 D CB 0.023 40.854 40.800 0.052 0.000 0.928 274 D HN 0.342 nan 8.370 nan 0.000 0.458 275 N N 0.315 119.000 118.700 -0.025 0.000 2.135 275 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 275 N C 1.642 177.031 175.510 -0.203 0.000 1.027 275 N CA 0.780 53.705 53.050 -0.209 0.000 0.849 275 N CB -0.073 38.075 38.487 -0.565 0.000 1.002 275 N HN 0.385 nan 8.380 nan 0.000 0.425 276 E N 0.016 120.147 120.200 -0.116 0.000 2.028 276 E HA -0.184 4.165 4.350 -0.000 0.000 0.191 276 E C 1.797 178.414 176.600 0.028 0.000 0.988 276 E CA 0.767 57.147 56.400 -0.033 0.000 0.799 276 E CB -0.298 29.417 29.700 0.025 0.000 0.755 276 E HN 0.362 nan 8.360 nan 0.000 0.447 277 Y N 1.495 121.763 120.300 -0.053 0.000 2.193 277 Y HA -0.313 4.237 4.550 -0.000 0.000 0.285 277 Y C 2.147 178.074 175.900 0.044 0.000 1.166 277 Y CA 1.550 59.652 58.100 0.004 0.000 1.181 277 Y CB -0.353 38.136 38.460 0.047 0.000 0.976 277 Y HN 0.018 nan 8.280 nan 0.000 0.520 278 A N -0.847 122.021 122.820 0.080 0.000 1.902 278 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 278 A C 2.339 179.951 177.584 0.048 0.000 1.181 278 A CA 1.735 53.812 52.037 0.066 0.000 0.623 278 A CB -1.537 17.542 19.000 0.131 0.000 0.818 278 A HN 0.640 nan 8.150 nan 0.000 0.443 279 C N -0.851 118.464 119.300 0.026 0.000 2.446 279 C HA 0.030 4.490 4.460 -0.000 0.000 0.277 279 C C 2.596 177.619 174.990 0.056 0.000 1.275 279 C CA 0.694 59.752 59.018 0.067 0.000 1.727 279 C CB -1.506 26.268 27.740 0.057 0.000 2.010 279 C HN 0.615 nan 8.230 nan 0.000 0.486 280 L N 0.915 122.124 121.223 -0.023 0.000 1.955 280 L HA -0.237 4.103 4.340 -0.000 0.000 0.213 280 L C 2.706 179.505 176.870 -0.119 0.000 1.072 280 L CA 1.890 56.693 54.840 -0.063 0.000 0.755 280 L CB -0.816 41.189 42.059 -0.090 0.000 0.888 280 L HN 0.349 nan 8.230 nan 0.000 0.432 281 K N -0.212 120.009 120.400 -0.298 0.000 2.097 281 K HA -0.307 4.013 4.320 -0.000 0.000 0.214 281 K C 1.995 178.573 176.600 -0.037 0.000 1.052 281 K CA 2.021 58.058 56.287 -0.416 0.000 0.932 281 K CB -0.201 31.942 32.500 -0.596 0.000 0.716 281 K HN 0.377 nan 8.250 nan 0.000 0.455 282 A N 0.788 123.741 122.820 0.222 0.000 1.902 282 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 282 A C 2.088 179.946 177.584 0.457 0.000 1.181 282 A CA 1.573 53.906 52.037 0.494 0.000 0.623 282 A CB -0.504 18.795 19.000 0.497 0.000 0.818 282 A HN 0.359 nan 8.150 nan 0.000 0.443 283 I N -0.251 120.478 120.570 0.265 0.000 2.226 283 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 283 I C 2.270 178.474 176.117 0.144 0.000 1.100 283 I CA 1.360 62.786 61.300 0.211 0.000 1.374 283 I CB -0.316 37.749 38.000 0.110 0.000 1.057 283 I HN 0.305 nan 8.210 nan 0.000 0.413 284 I N -0.264 120.332 120.570 0.045 0.000 2.226 284 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 284 I C 2.472 178.622 176.117 0.056 0.000 1.100 284 I CA 1.416 62.677 61.300 -0.066 0.000 1.374 284 I CB -0.376 37.506 38.000 -0.197 0.000 1.057 284 I HN 0.147 nan 8.210 nan 0.000 0.413 285 F N 1.660 121.658 119.950 0.079 0.000 2.075 285 F HA -0.131 4.396 4.527 -0.000 0.000 0.297 285 F C 1.176 176.948 175.800 -0.046 0.000 1.113 285 F CA 1.045 59.072 58.000 0.045 0.000 1.218 285 F CB -0.376 38.581 39.000 -0.072 0.000 0.984 285 F HN -0.157 nan 8.300 nan 0.000 0.472 286 F N 1.615 121.675 119.950 0.184 0.000 2.661 286 F HA 0.149 4.676 4.527 -0.000 0.000 0.356 286 F C -0.012 175.809 175.800 0.035 0.000 1.244 286 F CA -0.637 57.392 58.000 0.049 0.000 1.290 286 F CB -0.971 38.113 39.000 0.140 0.000 1.677 286 F HN -0.105 nan 8.300 nan 0.000 0.649 287 D N 3.591 124.065 120.400 0.125 0.000 2.359 287 D HA 0.190 4.830 4.640 -0.000 0.000 0.230 287 D C -1.573 174.801 176.300 0.123 0.000 1.118 287 D CA -2.558 51.518 54.000 0.127 0.000 0.844 287 D CB 1.475 42.380 40.800 0.176 0.000 1.059 287 D HN 0.063 nan 8.370 nan 0.000 0.493 288 P HA -0.053 nan 4.420 nan 0.000 0.230 288 P C -0.022 177.320 177.300 0.070 0.000 1.158 288 P CA 0.580 63.729 63.100 0.083 0.000 0.769 288 P CB 0.476 32.219 31.700 0.071 0.000 0.807 289 D N 0.086 120.537 120.400 0.084 0.000 2.340 289 D HA 0.109 4.749 4.640 -0.000 0.000 0.220 289 D C 0.863 177.204 176.300 0.069 0.000 1.039 289 D CA 0.070 54.115 54.000 0.075 0.000 0.866 289 D CB -0.146 40.706 40.800 0.085 0.000 0.913 289 D HN 0.111 nan 8.370 nan 0.000 0.523 290 A N 1.640 124.503 122.820 0.072 0.000 2.561 290 A HA 0.005 4.325 4.320 -0.000 0.000 0.251 290 A C 0.238 177.824 177.584 0.002 0.000 1.062 290 A CA -0.159 51.893 52.037 0.024 0.000 0.761 290 A CB -0.039 18.963 19.000 0.004 0.000 0.986 290 A HN -0.076 nan 8.150 nan 0.000 0.510 291 K N 2.205 122.596 120.400 -0.014 0.000 2.511 291 K HA 0.361 4.681 4.320 -0.000 0.000 0.280 291 K C 1.285 177.877 176.600 -0.014 0.000 1.008 291 K CA 0.931 57.211 56.287 -0.011 0.000 1.050 291 K CB -0.230 32.258 32.500 -0.020 0.000 0.889 291 K HN 1.624 nan 8.250 nan 0.000 0.484 292 G N 1.314 110.111 108.800 -0.005 0.000 2.217 292 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.246 292 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.246 292 G C 0.039 174.938 174.900 -0.002 0.000 0.990 292 G CA -0.146 44.950 45.100 -0.006 0.000 0.627 292 G HN 0.454 nan 8.290 nan 0.000 0.522 293 L N 1.650 122.875 121.223 0.003 0.000 2.543 293 L HA 0.236 4.576 4.340 -0.000 0.000 0.285 293 L C 2.144 179.018 176.870 0.007 0.000 1.236 293 L CA 0.731 55.576 54.840 0.008 0.000 0.871 293 L CB 0.916 42.987 42.059 0.020 0.000 1.121 293 L HN 0.465 nan 8.230 nan 0.000 0.501 294 S N -0.251 115.453 115.700 0.005 0.000 2.441 294 S HA -0.020 4.450 4.470 -0.000 0.000 0.224 294 S C 0.459 175.063 174.600 0.006 0.000 1.043 294 S CA 0.208 58.409 58.200 0.003 0.000 0.948 294 S CB 0.182 63.380 63.200 -0.003 0.000 0.810 294 S HN 0.728 nan 8.310 nan 0.000 0.504 295 D N 1.651 122.057 120.400 0.010 0.000 2.400 295 D HA 0.483 5.123 4.640 -0.000 0.000 0.272 295 D C -2.330 173.983 176.300 0.022 0.000 1.220 295 D CA -2.221 51.787 54.000 0.012 0.000 0.897 295 D CB 1.593 42.398 40.800 0.007 0.000 1.134 295 D HN -0.037 nan 8.370 nan 0.000 0.507 296 P HA -0.031 nan 4.420 nan 0.000 0.215 296 P C 1.549 178.869 177.300 0.034 0.000 1.153 296 P CA 1.076 64.197 63.100 0.034 0.000 0.853 296 P CB 0.290 32.008 31.700 0.031 0.000 0.788 297 G N 0.014 108.829 108.800 0.024 0.000 2.450 297 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.220 297 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.220 297 G C 1.599 176.508 174.900 0.014 0.000 1.130 297 G CA 1.323 46.434 45.100 0.019 0.000 0.760 297 G HN 0.260 nan 8.290 nan 0.000 0.557 298 K N 0.411 120.820 120.400 0.014 0.000 1.965 298 K HA -0.061 4.259 4.320 -0.000 0.000 0.214 298 K C 2.274 178.878 176.600 0.005 0.000 1.046 298 K CA 1.174 57.464 56.287 0.005 0.000 0.944 298 K CB -0.640 31.866 32.500 0.010 0.000 0.726 298 K HN 0.125 nan 8.250 nan 0.000 0.441 299 I N 2.029 122.623 120.570 0.041 0.000 2.248 299 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 299 I C 2.335 178.486 176.117 0.057 0.000 1.107 299 I CA 1.497 62.845 61.300 0.080 0.000 1.373 299 I CB -0.787 37.300 38.000 0.145 0.000 1.055 299 I HN 0.353 nan 8.210 nan 0.000 0.418 300 K N 0.579 121.008 120.400 0.049 0.000 2.009 300 K HA -0.207 4.112 4.320 -0.000 0.000 0.210 300 K C 2.333 178.946 176.600 0.022 0.000 1.049 300 K CA 1.652 57.965 56.287 0.044 0.000 0.929 300 K CB -0.103 32.419 32.500 0.037 0.000 0.714 300 K HN 0.224 nan 8.250 nan 0.000 0.440 301 R N 0.285 120.786 120.500 0.001 0.000 2.120 301 R HA -0.090 4.250 4.340 -0.000 0.000 0.234 301 R C 2.412 178.683 176.300 -0.048 0.000 1.123 301 R CA 1.158 57.249 56.100 -0.016 0.000 0.975 301 R CB -0.233 30.056 30.300 -0.018 0.000 0.866 301 R HN 0.243 nan 8.270 nan 0.000 0.446 302 L N -0.128 121.036 121.223 -0.098 0.000 2.156 302 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 302 L C 2.706 179.482 176.870 -0.157 0.000 1.095 302 L CA 1.039 55.748 54.840 -0.217 0.000 0.770 302 L CB -0.222 41.554 42.059 -0.472 0.000 0.914 302 L HN 0.116 nan 8.230 nan 0.000 0.439 303 R N -0.569 119.913 120.500 -0.032 0.000 2.073 303 R HA -0.109 4.231 4.340 -0.000 0.000 0.229 303 R C 2.358 178.700 176.300 0.071 0.000 1.120 303 R CA 1.424 57.572 56.100 0.081 0.000 0.967 303 R CB -0.047 30.339 30.300 0.142 0.000 0.862 303 R HN 0.161 nan 8.270 nan 0.000 0.436 304 S N 0.661 116.390 115.700 0.047 0.000 2.419 304 S HA -0.212 4.258 4.470 -0.000 0.000 0.235 304 S C 1.590 176.216 174.600 0.045 0.000 1.019 304 S CA 1.481 59.713 58.200 0.053 0.000 0.982 304 S CB -0.155 63.067 63.200 0.037 0.000 0.789 304 S HN 0.381 nan 8.310 nan 0.000 0.490 305 Q N 1.377 121.187 119.800 0.017 0.000 1.965 305 Q HA -0.057 4.283 4.340 -0.000 0.000 0.200 305 Q C 2.025 178.045 176.000 0.034 0.000 0.981 305 Q CA 1.905 57.712 55.803 0.006 0.000 0.834 305 Q CB -0.638 28.079 28.738 -0.034 0.000 0.900 305 Q HN 0.288 nan 8.270 nan 0.000 0.426 306 V N 1.599 121.542 119.914 0.048 0.000 2.324 306 V HA -0.373 3.747 4.120 -0.000 0.000 0.250 306 V C 2.542 178.710 176.094 0.124 0.000 1.060 306 V CA 2.406 64.761 62.300 0.092 0.000 1.042 306 V CB -1.347 30.567 31.823 0.151 0.000 0.650 306 V HN 0.676 nan 8.190 nan 0.000 0.450 307 Q N 0.165 120.055 119.800 0.149 0.000 2.020 307 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 307 Q C 2.079 178.195 176.000 0.195 0.000 0.982 307 Q CA 2.486 58.430 55.803 0.236 0.000 0.838 307 Q CB -1.049 27.837 28.738 0.247 0.000 0.899 307 Q HN 0.342 nan 8.270 nan 0.000 0.423 308 V N 1.304 121.276 119.914 0.096 0.000 2.282 308 V HA -0.325 3.795 4.120 -0.000 0.000 0.249 308 V C 2.462 178.546 176.094 -0.017 0.000 1.057 308 V CA 2.175 64.476 62.300 0.001 0.000 1.032 308 V CB -0.780 31.046 31.823 0.005 0.000 0.645 308 V HN 0.530 nan 8.190 nan 0.000 0.447 309 S N -0.360 115.357 115.700 0.029 0.000 2.370 309 S HA -0.173 4.297 4.470 -0.000 0.000 0.226 309 S C 1.913 176.553 174.600 0.067 0.000 1.033 309 S CA 1.574 59.797 58.200 0.040 0.000 1.011 309 S CB -0.410 62.815 63.200 0.042 0.000 0.852 309 S HN 0.489 nan 8.310 nan 0.000 0.457 310 L N 1.526 122.806 121.223 0.096 0.000 2.083 310 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 310 L C 2.415 179.351 176.870 0.110 0.000 1.083 310 L CA 1.865 56.798 54.840 0.156 0.000 0.752 310 L CB -0.714 41.500 42.059 0.258 0.000 0.899 310 L HN 0.437 nan 8.230 nan 0.000 0.433 311 E N 0.419 120.517 120.200 -0.170 0.000 2.031 311 E HA -0.273 4.077 4.350 -0.000 0.000 0.193 311 E C 1.496 177.940 176.600 -0.261 0.000 0.994 311 E CA 1.866 57.894 56.400 -0.620 0.000 0.800 311 E CB 0.008 29.075 29.700 -1.054 0.000 0.752 311 E HN 0.715 nan 8.360 nan 0.000 0.447 312 D N -0.843 119.476 120.400 -0.136 0.000 2.348 312 D HA -0.172 4.468 4.640 -0.000 0.000 0.216 312 D C 1.653 177.949 176.300 -0.005 0.000 0.970 312 D CA 0.464 54.421 54.000 -0.072 0.000 0.889 312 D CB -0.452 40.317 40.800 -0.050 0.000 0.912 312 D HN 0.380 nan 8.370 nan 0.000 0.524 313 Y N 0.733 121.000 120.300 -0.055 0.000 2.420 313 Y HA 0.096 4.646 4.550 -0.000 0.000 0.292 313 Y C 1.718 177.612 175.900 -0.010 0.000 1.119 313 Y CA 0.657 58.746 58.100 -0.018 0.000 1.229 313 Y CB 0.135 38.599 38.460 0.007 0.000 1.026 313 Y HN -0.152 nan 8.280 nan 0.000 0.554 314 I N 1.564 122.190 120.570 0.094 0.000 2.286 314 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 314 I C 1.551 177.633 176.117 -0.059 0.000 1.104 314 I CA 1.610 62.941 61.300 0.052 0.000 1.397 314 I CB -1.410 36.671 38.000 0.135 0.000 1.072 314 I HN 0.498 nan 8.210 nan 0.000 0.417 315 N N 0.369 119.022 118.700 -0.078 0.000 2.376 315 N HA -0.188 4.552 4.740 -0.000 0.000 0.177 315 N C 1.333 176.777 175.510 -0.110 0.000 1.024 315 N CA 0.731 53.733 53.050 -0.080 0.000 0.893 315 N CB -0.572 37.869 38.487 -0.076 0.000 0.980 315 N HN 0.160 nan 8.380 nan 0.000 0.439 316 D N 0.169 120.478 120.400 -0.153 0.000 2.392 316 D HA -0.039 4.601 4.640 -0.000 0.000 0.228 316 D C -0.145 176.020 176.300 -0.225 0.000 1.003 316 D CA 0.131 54.025 54.000 -0.176 0.000 0.917 316 D CB -0.006 40.680 40.800 -0.190 0.000 0.890 316 D HN 0.231 nan 8.370 nan 0.000 0.532 317 R N 0.367 120.737 120.500 -0.217 0.000 2.500 317 R HA 0.282 4.622 4.340 -0.000 0.000 0.275 317 R C 0.386 176.622 176.300 -0.106 0.000 1.051 317 R CA -0.474 55.517 56.100 -0.183 0.000 1.088 317 R CB 1.090 31.308 30.300 -0.138 0.000 1.063 317 R HN 0.196 nan 8.270 nan 0.000 0.511 318 Q N 0.909 120.657 119.800 -0.086 0.000 2.237 318 Q HA 0.066 4.406 4.340 -0.000 0.000 0.219 318 Q C -0.909 175.083 176.000 -0.014 0.000 0.999 318 Q CA -0.454 55.276 55.803 -0.122 0.000 0.959 318 Q CB 0.531 29.151 28.738 -0.198 0.000 1.173 318 Q HN 0.560 nan 8.270 nan 0.000 0.527 319 Y N 1.075 121.357 120.300 -0.029 0.000 3.125 319 Y HA -0.357 4.193 4.550 -0.000 0.000 0.200 319 Y C 0.250 176.140 175.900 -0.017 0.000 1.373 319 Y CA 1.062 59.150 58.100 -0.020 0.000 1.180 319 Y CB -1.954 36.497 38.460 -0.016 0.000 1.381 319 Y HN 1.016 nan 8.280 nan 0.000 0.501 320 D N -0.958 119.485 120.400 0.073 0.000 4.543 320 D HA -0.337 4.303 4.640 -0.000 0.000 0.195 320 D C 0.722 177.045 176.300 0.039 0.000 0.625 320 D CA 4.022 58.051 54.000 0.048 0.000 1.383 320 D CB -1.288 39.551 40.800 0.065 0.000 0.867 320 D HN 1.436 nan 8.370 nan 0.000 0.458 321 S N -1.062 114.671 115.700 0.055 0.000 3.886 321 S HA -0.306 4.164 4.470 -0.000 0.000 0.398 321 S C -0.219 174.410 174.600 0.048 0.000 0.931 321 S CA 1.323 59.552 58.200 0.049 0.000 1.217 321 S CB -1.669 61.553 63.200 0.037 0.000 0.874 321 S HN 0.711 nan 8.310 nan 0.000 0.521 322 R N 0.768 121.296 120.500 0.047 0.000 2.265 322 R HA 0.520 4.860 4.340 -0.000 0.000 0.319 322 R C 1.547 177.882 176.300 0.059 0.000 1.006 322 R CA 0.621 56.749 56.100 0.048 0.000 0.880 322 R CB 0.381 30.703 30.300 0.037 0.000 1.077 322 R HN 1.605 nan 8.270 nan 0.000 0.454 323 G N 3.508 112.355 108.800 0.079 0.000 2.155 323 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.257 323 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.257 323 G C 0.776 175.731 174.900 0.093 0.000 0.983 323 G CA 0.749 45.901 45.100 0.087 0.000 0.676 323 G HN 0.682 nan 8.290 nan 0.000 0.528 324 R N -0.319 120.247 120.500 0.109 0.000 2.075 324 R HA 0.140 4.480 4.340 -0.000 0.000 0.232 324 R C 2.149 178.540 176.300 0.152 0.000 1.126 324 R CA 2.182 58.345 56.100 0.104 0.000 0.963 324 R CB -0.557 29.804 30.300 0.102 0.000 0.858 324 R HN 0.568 nan 8.270 nan 0.000 0.435 325 F N -0.086 119.879 119.950 0.025 0.000 2.075 325 F HA -0.039 4.488 4.527 -0.000 0.000 0.297 325 F C 1.992 177.806 175.800 0.023 0.000 1.113 325 F CA 1.846 59.864 58.000 0.029 0.000 1.218 325 F CB -0.651 38.369 39.000 0.033 0.000 0.984 325 F HN 0.172 nan 8.300 nan 0.000 0.472 326 G N -0.839 107.977 108.800 0.026 0.000 2.498 326 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 326 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 326 G C 1.309 176.147 174.900 -0.104 0.000 1.119 326 G CA 0.965 45.995 45.100 -0.117 0.000 0.766 326 G HN 0.381 nan 8.290 nan 0.000 0.552 327 E N 0.122 120.294 120.200 -0.045 0.000 2.051 327 E HA 0.088 4.438 4.350 -0.000 0.000 0.189 327 E C 2.667 179.238 176.600 -0.049 0.000 0.979 327 E CA 0.280 56.663 56.400 -0.027 0.000 0.803 327 E CB -0.250 29.453 29.700 0.006 0.000 0.761 327 E HN 0.367 nan 8.360 nan 0.000 0.451 328 L N 0.262 121.443 121.223 -0.069 0.000 2.046 328 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 328 L C 2.410 179.220 176.870 -0.101 0.000 1.077 328 L CA 1.029 55.827 54.840 -0.070 0.000 0.747 328 L CB -0.631 41.389 42.059 -0.065 0.000 0.896 328 L HN 0.227 nan 8.230 nan 0.000 0.432 329 L N -0.212 120.880 121.223 -0.218 0.000 2.131 329 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 329 L C 2.243 179.040 176.870 -0.122 0.000 1.092 329 L CA 1.066 55.772 54.840 -0.222 0.000 0.759 329 L CB -0.315 41.514 42.059 -0.383 0.000 0.903 329 L HN 0.335 nan 8.230 nan 0.000 0.435 330 L N -0.290 120.877 121.223 -0.094 0.000 2.650 330 L HA -0.069 4.271 4.340 -0.000 0.000 0.235 330 L C 1.854 178.714 176.870 -0.015 0.000 1.149 330 L CA 0.046 54.857 54.840 -0.049 0.000 0.887 330 L CB -0.020 42.017 42.059 -0.036 0.000 1.021 330 L HN 0.313 nan 8.230 nan 0.000 0.441 331 L N -1.331 119.891 121.223 -0.002 0.000 2.554 331 L HA 0.001 4.341 4.340 -0.000 0.000 0.225 331 L C 2.091 178.977 176.870 0.027 0.000 1.104 331 L CA 0.205 55.071 54.840 0.044 0.000 0.866 331 L CB 0.013 42.147 42.059 0.125 0.000 1.047 331 L HN 0.318 nan 8.230 nan 0.000 0.468 332 L N 0.478 121.699 121.223 -0.004 0.000 2.017 332 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 332 L C -0.131 176.739 176.870 -0.002 0.000 1.073 332 L CA 1.515 56.347 54.840 -0.013 0.000 0.745 332 L CB -1.715 40.321 42.059 -0.038 0.000 0.894 332 L HN 0.199 nan 8.230 nan 0.000 0.432 333 P HA -0.118 nan 4.420 nan 0.000 0.216 333 P C 1.620 178.919 177.300 -0.002 0.000 1.153 333 P CA 1.384 64.478 63.100 -0.010 0.000 0.848 333 P CB -0.028 31.658 31.700 -0.023 0.000 0.787 334 T N 0.035 114.591 114.554 0.002 0.000 2.746 334 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 334 T C 1.679 176.390 174.700 0.018 0.000 1.039 334 T CA 1.070 63.174 62.100 0.008 0.000 1.142 334 T CB -0.970 67.907 68.868 0.014 0.000 0.866 334 T HN 0.001 nan 8.240 nan 0.000 0.444 335 L N 1.250 122.485 121.223 0.020 0.000 2.012 335 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 335 L C 2.592 179.503 176.870 0.067 0.000 1.073 335 L CA 1.931 56.782 54.840 0.019 0.000 0.748 335 L CB -0.867 41.192 42.059 0.000 0.000 0.891 335 L HN 0.279 nan 8.230 nan 0.000 0.431 336 Q N -1.317 118.541 119.800 0.097 0.000 2.050 336 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 336 Q C 2.358 178.525 176.000 0.279 0.000 0.980 336 Q CA 2.090 58.025 55.803 0.220 0.000 0.840 336 Q CB -0.261 28.593 28.738 0.194 0.000 0.898 336 Q HN 0.626 nan 8.270 nan 0.000 0.424 337 S N 0.222 115.976 115.700 0.091 0.000 2.365 337 S HA -0.187 4.283 4.470 -0.000 0.000 0.221 337 S C 1.907 176.578 174.600 0.119 0.000 1.037 337 S CA 1.691 59.908 58.200 0.027 0.000 1.060 337 S CB -0.484 62.701 63.200 -0.025 0.000 0.974 337 S HN 0.516 nan 8.310 nan 0.000 0.427 338 I N 1.057 121.677 120.570 0.082 0.000 2.423 338 I HA -0.158 4.012 4.170 -0.000 0.000 0.254 338 I C 2.436 178.605 176.117 0.087 0.000 1.151 338 I CA 1.405 62.743 61.300 0.063 0.000 1.421 338 I CB -0.726 37.287 38.000 0.022 0.000 1.079 338 I HN 0.366 nan 8.210 nan 0.000 0.431 339 T N -0.378 114.258 114.554 0.136 0.000 2.821 339 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 339 T C 1.332 176.082 174.700 0.083 0.000 1.046 339 T CA 1.276 63.428 62.100 0.086 0.000 1.139 339 T CB -0.223 68.687 68.868 0.070 0.000 0.871 339 T HN 0.352 nan 8.240 nan 0.000 0.454 340 W N 1.534 122.809 121.300 -0.042 0.000 2.413 340 W HA 0.025 4.685 4.660 0.000 0.000 0.315 340 W C 2.642 179.104 176.519 -0.095 0.000 1.186 340 W CA 0.520 57.830 57.345 -0.059 0.000 1.326 340 W CB -1.074 28.360 29.460 -0.043 0.000 1.153 340 W HN 0.218 nan 8.180 nan 0.000 0.489 341 Q N 0.109 120.015 119.800 0.177 0.000 2.308 341 Q HA -0.263 4.077 4.340 -0.000 0.000 0.209 341 Q C 2.076 178.050 176.000 -0.043 0.000 0.985 341 Q CA 1.920 57.742 55.803 0.032 0.000 0.881 341 Q CB -0.342 28.414 28.738 0.030 0.000 0.917 341 Q HN 0.392 nan 8.270 nan 0.000 0.443 342 M N -0.622 118.964 119.600 -0.024 0.000 2.325 342 M HA -0.014 4.466 4.480 -0.000 0.000 0.265 342 M C 1.636 177.873 176.300 -0.105 0.000 1.094 342 M CA 0.685 55.949 55.300 -0.059 0.000 1.161 342 M CB 0.133 32.710 32.600 -0.038 0.000 1.358 342 M HN 0.273 nan 8.290 nan 0.000 0.446 343 I N 0.912 121.417 120.570 -0.108 0.000 2.055 343 I HA -0.310 3.860 4.170 -0.000 0.000 0.228 343 I C 1.871 177.870 176.117 -0.196 0.000 1.050 343 I CA 1.651 62.860 61.300 -0.151 0.000 1.326 343 I CB -0.659 37.218 38.000 -0.205 0.000 1.077 343 I HN 0.303 nan 8.210 nan 0.000 0.392 344 E N 0.251 120.328 120.200 -0.204 0.000 2.401 344 E HA -0.344 4.006 4.350 -0.000 0.000 0.204 344 E C 1.871 178.008 176.600 -0.772 0.000 1.036 344 E CA 1.039 57.251 56.400 -0.314 0.000 0.856 344 E CB -0.320 29.271 29.700 -0.181 0.000 0.770 344 E HN 0.499 nan 8.360 nan 0.000 0.527 345 Q N 0.454 119.861 119.800 -0.655 0.000 2.378 345 Q HA -0.065 4.275 4.340 -0.000 0.000 0.205 345 Q C 1.568 177.319 176.000 -0.413 0.000 0.954 345 Q CA 0.849 56.145 55.803 -0.846 0.000 0.901 345 Q CB 0.312 28.863 28.738 -0.312 0.000 0.981 345 Q HN 0.367 nan 8.270 nan 0.000 0.483 346 I N -0.707 119.727 120.570 -0.225 0.000 4.139 346 I HA 0.059 4.229 4.170 -0.000 0.000 0.335 346 I C 1.794 177.921 176.117 0.016 0.000 1.327 346 I CA -0.069 61.216 61.300 -0.024 0.000 1.112 346 I CB 0.125 38.110 38.000 -0.026 0.000 1.058 346 I HN 0.152 nan 8.210 nan 0.000 0.396 347 Q N 1.267 121.033 119.800 -0.057 0.000 2.488 347 Q HA -0.016 4.324 4.340 -0.000 0.000 0.211 347 Q C 1.673 177.779 176.000 0.178 0.000 0.967 347 Q CA 0.959 56.773 55.803 0.019 0.000 0.926 347 Q CB 0.185 28.906 28.738 -0.029 0.000 0.992 347 Q HN 0.525 nan 8.270 nan 0.000 0.506 348 F N 0.071 120.043 119.950 0.036 0.000 2.012 348 F HA -0.152 4.375 4.527 -0.000 0.000 0.289 348 F C 2.068 177.945 175.800 0.128 0.000 1.185 348 F CA 0.434 58.465 58.000 0.050 0.000 1.149 348 F CB -0.102 38.906 39.000 0.014 0.000 0.994 348 F HN 0.022 nan 8.300 nan 0.000 0.481 349 I N 0.399 121.202 120.570 0.389 0.000 2.479 349 I HA -0.356 3.814 4.170 -0.000 0.000 0.258 349 I C 2.230 178.454 176.117 0.178 0.000 1.165 349 I CA 1.372 62.839 61.300 0.279 0.000 1.422 349 I CB -0.557 37.561 38.000 0.197 0.000 1.087 349 I HN 0.264 nan 8.210 nan 0.000 0.441 350 K N 1.185 121.674 120.400 0.147 0.000 2.044 350 K HA -0.036 4.284 4.320 -0.000 0.000 0.204 350 K C 2.090 178.748 176.600 0.097 0.000 1.049 350 K CA 1.017 57.357 56.287 0.087 0.000 0.945 350 K CB 0.125 32.660 32.500 0.058 0.000 0.724 350 K HN 0.267 nan 8.250 nan 0.000 0.440 351 L N -0.197 121.112 121.223 0.144 0.000 2.446 351 L HA 0.014 4.354 4.340 -0.000 0.000 0.219 351 L C 1.843 178.829 176.870 0.194 0.000 1.116 351 L CA 0.329 55.253 54.840 0.140 0.000 0.844 351 L CB 0.015 42.160 42.059 0.143 0.000 0.970 351 L HN 0.208 nan 8.230 nan 0.000 0.457 352 F N -0.041 119.936 119.950 0.045 0.000 2.530 352 F HA 0.105 4.632 4.527 -0.000 0.000 0.292 352 F C 2.178 177.984 175.800 0.010 0.000 1.109 352 F CA 0.559 58.566 58.000 0.013 0.000 1.450 352 F CB 0.181 39.177 39.000 -0.006 0.000 1.114 352 F HN -0.014 nan 8.300 nan 0.000 0.560 353 G N 1.029 109.833 108.800 0.006 0.000 2.499 353 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.221 353 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.221 353 G C 1.197 176.012 174.900 -0.142 0.000 1.109 353 G CA 0.970 46.013 45.100 -0.095 0.000 0.749 353 G HN 0.226 nan 8.290 nan 0.000 0.568 354 M N 1.161 120.699 119.600 -0.103 0.000 2.938 354 M HA 0.235 4.715 4.480 -0.000 0.000 0.282 354 M C 2.935 179.148 176.300 -0.144 0.000 1.122 354 M CA 1.515 56.761 55.300 -0.089 0.000 1.069 354 M CB -1.146 31.431 32.600 -0.039 0.000 1.140 354 M HN 0.170 nan 8.290 nan 0.000 0.549 355 A N -0.439 122.297 122.820 -0.139 0.000 2.131 355 A HA -0.254 4.066 4.320 -0.000 0.000 0.224 355 A C 2.039 179.489 177.584 -0.222 0.000 1.172 355 A CA 1.815 53.764 52.037 -0.147 0.000 0.672 355 A CB -0.965 17.972 19.000 -0.106 0.000 0.815 355 A HN 0.448 nan 8.150 nan 0.000 0.477 356 K N -1.347 118.838 120.400 -0.360 0.000 2.574 356 K HA 0.142 4.462 4.320 -0.000 0.000 0.193 356 K C 0.840 177.327 176.600 -0.188 0.000 1.035 356 K CA 0.908 56.980 56.287 -0.358 0.000 0.982 356 K CB -0.179 32.036 32.500 -0.474 0.000 0.795 356 K HN 0.720 nan 8.250 nan 0.000 0.491 357 I N -1.834 118.650 120.570 -0.144 0.000 5.275 357 I HA -0.112 4.058 4.170 -0.000 0.000 0.387 357 I C 0.095 176.170 176.117 -0.070 0.000 1.037 357 I CA 0.029 61.275 61.300 -0.091 0.000 1.615 357 I CB 0.609 38.563 38.000 -0.077 0.000 2.342 357 I HN -0.161 nan 8.210 nan 0.000 0.760 358 D N 1.352 121.708 120.400 -0.074 0.000 2.328 358 D HA 0.101 4.741 4.640 -0.000 0.000 0.226 358 D C 1.164 177.438 176.300 -0.043 0.000 1.066 358 D CA 0.561 54.530 54.000 -0.052 0.000 0.861 358 D CB 0.063 40.835 40.800 -0.046 0.000 0.912 358 D HN 0.423 nan 8.370 nan 0.000 0.521 359 N N -0.082 118.588 118.700 -0.050 0.000 2.424 359 N HA -0.024 4.716 4.740 -0.000 0.000 0.178 359 N C 1.462 176.954 175.510 -0.031 0.000 1.060 359 N CA -0.140 52.888 53.050 -0.037 0.000 0.901 359 N CB 0.414 38.877 38.487 -0.040 0.000 0.979 359 N HN -0.048 nan 8.380 nan 0.000 0.451 360 L N 1.306 122.508 121.223 -0.035 0.000 2.191 360 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 360 L C 1.968 178.824 176.870 -0.023 0.000 1.103 360 L CA 0.809 55.632 54.840 -0.029 0.000 0.769 360 L CB -0.481 41.559 42.059 -0.032 0.000 0.908 360 L HN 0.327 nan 8.230 nan 0.000 0.438 361 L N -0.502 120.707 121.223 -0.024 0.000 2.261 361 L HA -0.230 4.110 4.340 -0.000 0.000 0.216 361 L C 2.094 178.955 176.870 -0.015 0.000 1.114 361 L CA 1.827 56.655 54.840 -0.019 0.000 0.777 361 L CB -0.481 41.566 42.059 -0.019 0.000 0.910 361 L HN 0.534 nan 8.230 nan 0.000 0.440 362 Q N -1.454 118.337 119.800 -0.015 0.000 2.316 362 Q HA -0.042 4.298 4.340 -0.000 0.000 0.235 362 Q C 1.694 177.687 176.000 -0.012 0.000 0.863 362 Q CA -0.012 55.784 55.803 -0.012 0.000 0.939 362 Q CB 0.638 29.369 28.738 -0.011 0.000 1.108 362 Q HN 0.472 nan 8.270 nan 0.000 0.522 363 E N 0.143 120.335 120.200 -0.014 0.000 2.047 363 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 363 E C 0.905 177.498 176.600 -0.012 0.000 0.987 363 E CA 0.929 57.321 56.400 -0.013 0.000 0.799 363 E CB 0.219 29.910 29.700 -0.016 0.000 0.752 363 E HN 0.314 nan 8.360 nan 0.000 0.449 364 M N 0.619 120.212 119.600 -0.012 0.000 2.626 364 M HA 0.091 4.571 4.480 -0.000 0.000 0.262 364 M C 0.701 176.995 176.300 -0.009 0.000 1.256 364 M CA -0.056 55.237 55.300 -0.011 0.000 0.981 364 M CB 0.751 33.344 32.600 -0.012 0.000 1.492 364 M HN 0.074 nan 8.290 nan 0.000 0.474 365 L N -0.780 120.438 121.223 -0.009 0.000 2.840 365 L HA 0.275 4.615 4.340 -0.000 0.000 0.249 365 L C 1.010 177.876 176.870 -0.007 0.000 1.119 365 L CA 0.943 55.778 54.840 -0.008 0.000 0.930 365 L CB 0.549 42.604 42.059 -0.008 0.000 1.295 365 L HN 0.268 nan 8.230 nan 0.000 0.534 366 L N -0.653 120.566 121.223 -0.007 0.000 2.693 366 L HA 0.595 4.935 4.340 -0.000 0.000 0.235 366 L C 0.606 177.472 176.870 -0.005 0.000 1.127 366 L CA 0.296 55.132 54.840 -0.006 0.000 0.914 366 L CB 0.310 42.366 42.059 -0.006 0.000 1.193 366 L HN 0.314 nan 8.230 nan 0.000 0.502 367 G N 0.000 108.796 108.800 -0.006 0.000 5.446 367 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 367 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 367 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 367 G HN 0.000 nan 8.290 nan 0.000 0.925