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 3f0y_1_E DATA FIRST_RESID 128 DATA SEQUENCE DDNINTLWTG VNPTEANCQM MDSSESNDCK LILTLVKTGA LVTAFVYVIG DATA SEQUENCE VSNNFNMLTT YRNINFTAEL FFDSAGNLLT SLSSLKTPLN HKSGQNMATG DATA SEQUENCE AITNAKSFMP STTAYPFNNN SREKENYIYG TCHYTASDHT AFPIDISVML DATA SEQUENCE NQRAIRADTS YCIRITWSWN TGDAPEGQTS ATTLVTSPFT FYYIREDD 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 128 D HA 0.000 nan 4.640 nan 0.000 0.175 128 D C 0.000 176.244 176.300 -0.094 0.000 2.045 128 D CA 0.000 53.957 54.000 -0.071 0.000 0.868 128 D CB 0.000 40.756 40.800 -0.074 0.000 0.688 129 D N 2.107 122.454 120.400 -0.087 0.000 2.219 129 D HA -0.099 4.540 4.640 -0.000 0.000 0.205 129 D C 1.319 177.543 176.300 -0.127 0.000 0.970 129 D CA 0.944 54.885 54.000 -0.099 0.000 0.851 129 D CB 0.313 41.060 40.800 -0.089 0.000 0.943 129 D HN 0.309 nan 8.370 nan 0.000 0.488 130 N N 0.442 119.062 118.700 -0.133 0.000 2.192 130 N HA -0.161 4.579 4.740 -0.000 0.000 0.188 130 N C 1.956 177.337 175.510 -0.216 0.000 1.013 130 N CA 1.192 54.149 53.050 -0.156 0.000 0.863 130 N CB -0.416 38.009 38.487 -0.103 0.000 0.990 130 N HN 0.585 nan 8.380 nan 0.000 0.430 131 I N -2.277 118.097 120.570 -0.327 0.000 3.291 131 I HA 0.052 4.222 4.170 -0.000 0.000 0.279 131 I C 0.768 176.799 176.117 -0.144 0.000 1.294 131 I CA 0.798 61.698 61.300 -0.667 0.000 1.428 131 I CB -0.149 37.476 38.000 -0.626 0.000 1.070 131 I HN -0.145 nan 8.210 nan 0.000 0.478 132 N N 1.367 120.039 118.700 -0.046 0.000 2.467 132 N HA 0.040 4.780 4.740 -0.000 0.000 0.184 132 N C -0.015 175.633 175.510 0.229 0.000 1.106 132 N CA 0.480 53.566 53.050 0.060 0.000 0.892 132 N CB 0.218 38.672 38.487 -0.054 0.000 0.969 132 N HN 0.373 nan 8.380 nan 0.000 0.454 133 T N 1.205 115.840 114.554 0.135 0.000 2.797 133 T HA 0.422 4.772 4.350 -0.000 0.000 0.279 133 T C -0.662 173.990 174.700 -0.080 0.000 0.991 133 T CA -0.473 61.619 62.100 -0.012 0.000 0.979 133 T CB 2.028 70.671 68.868 -0.375 0.000 0.943 133 T HN -0.122 nan 8.240 nan 0.000 0.444 134 L N 6.245 127.253 121.223 -0.357 0.000 2.319 134 L HA 0.804 5.144 4.340 -0.000 0.000 0.281 134 L C -1.403 175.436 176.870 -0.051 0.000 1.005 134 L CA -0.252 54.283 54.840 -0.508 0.000 0.828 134 L CB 0.630 41.889 42.059 -1.333 0.000 1.227 134 L HN 0.778 nan 8.230 nan 0.000 0.415 135 W N 2.810 124.020 121.300 -0.149 0.000 2.961 135 W HA 0.504 5.164 4.660 -0.000 0.000 0.368 135 W C 0.001 176.498 176.519 -0.036 0.000 1.213 135 W CA -0.455 56.859 57.345 -0.052 0.000 1.173 135 W CB 0.354 29.811 29.460 -0.005 0.000 1.487 135 W HN 0.462 nan 8.180 nan 0.000 0.585 136 T N -0.627 113.867 114.554 -0.099 0.000 3.081 136 T HA 0.448 4.798 4.350 -0.000 0.000 0.250 136 T C 0.984 175.341 174.700 -0.572 0.000 1.100 136 T CA 0.829 62.772 62.100 -0.262 0.000 1.038 136 T CB -0.634 68.121 68.868 -0.187 0.000 0.962 136 T HN 1.940 nan 8.240 nan 0.000 0.516 137 G N 0.753 108.737 108.800 -1.360 0.000 2.781 137 G HA2 -0.054 3.905 3.960 -0.000 0.000 0.683 137 G HA3 -0.054 3.905 3.960 -0.000 0.000 0.683 137 G C -0.688 173.613 174.900 -0.998 0.000 1.390 137 G CA -0.652 43.570 45.100 -1.463 0.000 0.850 137 G HN 0.636 nan 8.290 nan 0.000 0.557 138 V N 1.319 120.800 119.914 -0.722 0.000 2.498 138 V HA 0.456 4.576 4.120 -0.000 0.000 0.279 138 V C 1.074 177.058 176.094 -0.183 0.000 1.048 138 V CA 0.686 62.793 62.300 -0.321 0.000 0.967 138 V CB 1.199 32.947 31.823 -0.125 0.000 0.988 138 V HN 1.724 nan 8.190 nan 0.000 0.473 139 N N 3.977 122.608 118.700 -0.115 0.000 2.666 139 N HA -0.137 4.603 4.740 -0.000 0.000 0.274 139 N C -2.488 172.966 175.510 -0.092 0.000 1.043 139 N CA 0.026 53.035 53.050 -0.069 0.000 0.782 139 N CB -0.603 37.880 38.487 -0.005 0.000 0.912 139 N HN 0.506 nan 8.380 nan 0.000 0.556 140 P HA 0.011 nan 4.420 nan 0.000 0.265 140 P C 0.964 178.217 177.300 -0.079 0.000 1.187 140 P CA -0.075 62.957 63.100 -0.114 0.000 0.766 140 P CB 0.515 32.136 31.700 -0.132 0.000 0.820 141 T N 0.376 114.892 114.554 -0.062 0.000 2.665 141 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 141 T C 0.699 175.371 174.700 -0.048 0.000 1.035 141 T CA 1.486 63.559 62.100 -0.045 0.000 1.151 141 T CB -0.217 68.629 68.868 -0.036 0.000 0.862 141 T HN 0.475 nan 8.240 nan 0.000 0.438 142 E N 0.305 120.471 120.200 -0.056 0.000 2.222 142 E HA 0.633 4.983 4.350 -0.000 0.000 0.267 142 E C -0.428 176.126 176.600 -0.077 0.000 0.963 142 E CA -0.738 55.627 56.400 -0.059 0.000 0.837 142 E CB 1.419 31.088 29.700 -0.052 0.000 1.183 142 E HN 0.289 nan 8.360 nan 0.000 0.403 143 A N 2.209 124.978 122.820 -0.084 0.000 2.546 143 A HA -0.011 4.309 4.320 -0.000 0.000 0.243 143 A C 0.741 178.259 177.584 -0.109 0.000 1.063 143 A CA -0.021 51.948 52.037 -0.112 0.000 0.757 143 A CB -0.355 18.570 19.000 -0.124 0.000 0.991 143 A HN 0.609 nan 8.150 nan 0.000 0.503 144 N N 0.709 119.334 118.700 -0.124 0.000 2.205 144 N HA 0.118 4.858 4.740 -0.000 0.000 0.201 144 N C -0.360 175.083 175.510 -0.111 0.000 1.128 144 N CA 0.133 53.118 53.050 -0.108 0.000 0.867 144 N CB 0.061 38.482 38.487 -0.109 0.000 0.996 144 N HN 0.493 nan 8.380 nan 0.000 0.503 145 C N 0.462 119.676 119.300 -0.142 0.000 2.686 145 C HA 0.477 4.937 4.460 -0.000 0.000 0.318 145 C C -1.276 173.606 174.990 -0.180 0.000 1.160 145 C CA -0.657 58.271 59.018 -0.149 0.000 1.396 145 C CB 1.037 28.674 27.740 -0.172 0.000 1.924 145 C HN 0.475 nan 8.230 nan 0.000 0.471 146 Q N 4.664 124.384 119.800 -0.134 0.000 2.466 146 Q HA 0.317 4.657 4.340 -0.000 0.000 0.242 146 Q C 0.373 176.303 176.000 -0.117 0.000 1.046 146 Q CA -0.393 55.331 55.803 -0.131 0.000 0.841 146 Q CB 1.112 29.805 28.738 -0.076 0.000 1.193 146 Q HN 0.901 nan 8.270 nan 0.000 0.508 147 M N 3.122 122.601 119.600 -0.203 0.000 2.248 147 M HA 0.152 4.632 4.480 -0.000 0.000 0.265 147 M C 0.028 176.329 176.300 0.001 0.000 1.079 147 M CA 1.448 56.675 55.300 -0.122 0.000 1.150 147 M CB 0.499 32.894 32.600 -0.342 0.000 1.366 147 M HN 0.560 nan 8.290 nan 0.000 0.433 148 M N 0.919 120.507 119.600 -0.021 0.000 2.216 148 M HA 0.109 4.589 4.480 -0.000 0.000 0.356 148 M C 0.416 176.726 176.300 0.016 0.000 1.205 148 M CA -0.355 54.968 55.300 0.039 0.000 1.122 148 M CB 0.750 33.383 32.600 0.055 0.000 1.571 148 M HN 0.073 nan 8.290 nan 0.000 0.464 149 D N 0.842 121.259 120.400 0.028 0.000 2.178 149 D HA -0.107 4.533 4.640 -0.000 0.000 0.202 149 D C 1.921 178.224 176.300 0.004 0.000 0.974 149 D CA 1.577 55.587 54.000 0.017 0.000 0.841 149 D CB 0.020 40.833 40.800 0.022 0.000 0.953 149 D HN 0.715 nan 8.370 nan 0.000 0.478 150 S N 0.119 115.820 115.700 0.002 0.000 2.423 150 S HA -0.053 4.417 4.470 -0.000 0.000 0.231 150 S C 1.208 175.805 174.600 -0.006 0.000 1.014 150 S CA 0.077 58.274 58.200 -0.005 0.000 0.965 150 S CB -0.147 63.047 63.200 -0.010 0.000 0.785 150 S HN -0.085 nan 8.310 nan 0.000 0.495 151 S N 2.022 117.718 115.700 -0.008 0.000 2.531 151 S HA 0.399 4.869 4.470 -0.000 0.000 0.279 151 S C 0.493 175.082 174.600 -0.019 0.000 1.305 151 S CA -0.238 57.952 58.200 -0.018 0.000 1.058 151 S CB 0.517 63.695 63.200 -0.036 0.000 0.899 151 S HN 0.674 nan 8.310 nan 0.000 0.493 152 E N 0.348 120.537 120.200 -0.019 0.000 3.694 152 E HA -0.171 4.179 4.350 -0.000 0.000 0.181 152 E C -0.081 176.503 176.600 -0.026 0.000 1.033 152 E CA 0.795 57.183 56.400 -0.020 0.000 2.465 152 E CB -1.348 28.341 29.700 -0.019 0.000 1.659 152 E HN 0.796 nan 8.360 nan 0.000 0.501 153 S N -0.238 115.439 115.700 -0.037 0.000 2.800 153 S HA 0.540 5.010 4.470 -0.000 0.000 0.293 153 S C -1.170 173.390 174.600 -0.066 0.000 1.209 153 S CA -0.918 57.255 58.200 -0.044 0.000 0.884 153 S CB 0.931 64.108 63.200 -0.039 0.000 1.244 153 S HN 0.231 nan 8.310 nan 0.000 0.540 154 N N 2.500 121.154 118.700 -0.076 0.000 2.412 154 N HA 0.209 4.949 4.740 -0.000 0.000 0.258 154 N C -0.067 175.363 175.510 -0.133 0.000 1.236 154 N CA 0.589 53.573 53.050 -0.110 0.000 0.882 154 N CB 0.297 38.722 38.487 -0.104 0.000 1.066 154 N HN 0.760 nan 8.380 nan 0.000 0.465 155 D N -1.080 119.197 120.400 -0.206 0.000 2.469 155 D HA 0.115 4.755 4.640 -0.000 0.000 0.213 155 D C 0.266 176.331 176.300 -0.392 0.000 1.135 155 D CA -0.316 53.541 54.000 -0.238 0.000 0.834 155 D CB -0.448 40.223 40.800 -0.215 0.000 1.009 155 D HN 0.488 nan 8.370 nan 0.000 0.507 156 C N -1.168 117.875 119.300 -0.429 0.000 3.306 156 C HA 0.685 5.145 4.460 -0.000 0.000 0.335 156 C C -1.539 173.268 174.990 -0.304 0.000 1.382 156 C CA -1.331 57.409 59.018 -0.463 0.000 1.254 156 C CB 1.368 28.546 27.740 -0.937 0.000 1.555 156 C HN -0.015 nan 8.230 nan 0.000 0.463 157 K N 1.219 121.475 120.400 -0.240 0.000 2.263 157 K HA 0.571 4.891 4.320 -0.000 0.000 0.272 157 K C -0.990 175.471 176.600 -0.231 0.000 1.033 157 K CA -0.372 55.795 56.287 -0.200 0.000 0.884 157 K CB 1.506 33.914 32.500 -0.154 0.000 1.107 157 K HN 0.585 nan 8.250 nan 0.000 0.460 158 L N 5.342 126.441 121.223 -0.206 0.000 2.278 158 L HA 0.253 4.593 4.340 -0.000 0.000 0.287 158 L C -0.794 175.957 176.870 -0.200 0.000 1.072 158 L CA -0.327 54.409 54.840 -0.173 0.000 0.819 158 L CB 0.397 42.409 42.059 -0.079 0.000 1.176 158 L HN 0.480 nan 8.230 nan 0.000 0.435 159 I N 6.890 127.259 120.570 -0.334 0.000 2.297 159 I HA 0.285 4.454 4.170 -0.000 0.000 0.291 159 I C -0.460 175.582 176.117 -0.125 0.000 1.033 159 I CA -0.492 60.587 61.300 -0.367 0.000 1.253 159 I CB 0.838 38.325 38.000 -0.855 0.000 1.396 159 I HN 0.472 nan 8.210 nan 0.000 0.476 160 L N 6.992 128.238 121.223 0.038 0.000 2.376 160 L HA 0.610 4.950 4.340 -0.000 0.000 0.275 160 L C -0.444 176.596 176.870 0.282 0.000 0.987 160 L CA 0.224 55.174 54.840 0.183 0.000 0.828 160 L CB 1.982 44.144 42.059 0.172 0.000 1.249 160 L HN 0.523 nan 8.230 nan 0.000 0.409 161 T N 6.376 121.160 114.554 0.383 0.000 2.815 161 T HA 0.561 4.911 4.350 -0.000 0.000 0.289 161 T C -0.511 174.309 174.700 0.199 0.000 1.000 161 T CA -0.276 62.056 62.100 0.386 0.000 0.958 161 T CB 0.814 69.968 68.868 0.476 0.000 0.944 161 T HN 0.417 nan 8.240 nan 0.000 0.442 162 L N 3.543 124.835 121.223 0.115 0.000 2.280 162 L HA 0.667 5.007 4.340 -0.000 0.000 0.287 162 L C -0.517 176.422 176.870 0.115 0.000 1.023 162 L CA -1.051 53.828 54.840 0.065 0.000 0.819 162 L CB 1.357 43.474 42.059 0.096 0.000 1.212 162 L HN 0.324 nan 8.230 nan 0.000 0.420 163 V N 3.297 123.236 119.914 0.042 0.000 2.448 163 V HA 0.277 4.397 4.120 -0.000 0.000 0.295 163 V C 0.135 176.222 176.094 -0.012 0.000 1.025 163 V CA -0.999 61.325 62.300 0.040 0.000 0.859 163 V CB 1.834 33.623 31.823 -0.057 0.000 0.988 163 V HN 0.634 nan 8.190 nan 0.000 0.431 164 K N 2.624 123.009 120.400 -0.026 0.000 2.412 164 K HA 0.350 4.670 4.320 -0.000 0.000 0.284 164 K C -0.169 176.357 176.600 -0.123 0.000 1.046 164 K CA 0.225 56.408 56.287 -0.174 0.000 0.999 164 K CB 0.423 32.738 32.500 -0.309 0.000 0.941 164 K HN 0.725 nan 8.250 nan 0.000 0.474 165 T N 2.655 117.139 114.554 -0.117 0.000 3.226 165 T HA 0.305 4.655 4.350 -0.000 0.000 0.378 165 T C 0.465 175.121 174.700 -0.074 0.000 1.380 165 T CA -0.145 61.909 62.100 -0.077 0.000 1.396 165 T CB 1.091 69.935 68.868 -0.040 0.000 1.044 165 T HN 0.935 nan 8.240 nan 0.000 0.586 166 G N 2.898 111.651 108.800 -0.079 0.000 2.611 166 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.301 166 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.301 166 G C 1.287 176.142 174.900 -0.076 0.000 1.233 166 G CA 0.242 45.300 45.100 -0.070 0.000 0.993 166 G HN 1.056 nan 8.290 nan 0.000 0.553 167 A N -0.300 122.487 122.820 -0.054 0.000 2.209 167 A HA 0.531 4.851 4.320 -0.000 0.000 0.212 167 A C 1.282 178.844 177.584 -0.037 0.000 1.158 167 A CA 1.493 53.504 52.037 -0.042 0.000 0.742 167 A CB -0.315 18.671 19.000 -0.023 0.000 0.790 167 A HN 0.748 nan 8.150 nan 0.000 0.472 168 L N -1.067 120.122 121.223 -0.055 0.000 2.332 168 L HA 0.528 4.868 4.340 -0.000 0.000 0.269 168 L C -0.608 176.156 176.870 -0.176 0.000 1.016 168 L CA -1.008 53.789 54.840 -0.070 0.000 0.809 168 L CB 1.905 43.955 42.059 -0.015 0.000 1.280 168 L HN -0.136 nan 8.230 nan 0.000 0.447 169 V N 0.210 119.901 119.914 -0.371 0.000 2.398 169 V HA 0.256 4.376 4.120 -0.000 0.000 0.286 169 V C 0.017 175.814 176.094 -0.496 0.000 1.026 169 V CA -0.402 61.594 62.300 -0.507 0.000 0.868 169 V CB 1.768 33.056 31.823 -0.890 0.000 0.982 169 V HN 0.748 nan 8.190 nan 0.000 0.443 170 T N 5.279 119.647 114.554 -0.309 0.000 2.723 170 T HA 0.517 4.866 4.350 -0.000 0.000 0.297 170 T C 0.195 174.631 174.700 -0.440 0.000 0.925 170 T CA -0.087 61.794 62.100 -0.364 0.000 1.030 170 T CB 0.777 69.546 68.868 -0.164 0.000 0.905 170 T HN 0.843 nan 8.240 nan 0.000 0.502 171 A N 4.009 126.386 122.820 -0.739 0.000 2.260 171 A HA 0.720 5.040 4.320 -0.000 0.000 0.314 171 A C -0.817 176.495 177.584 -0.453 0.000 1.257 171 A CA -0.673 50.940 52.037 -0.707 0.000 0.871 171 A CB 0.231 18.349 19.000 -1.470 0.000 1.166 171 A HN 0.819 nan 8.150 nan 0.000 0.522 172 F N 3.643 123.468 119.950 -0.208 0.000 2.460 172 F HA 0.612 5.139 4.527 -0.000 0.000 0.341 172 F C -0.962 174.963 175.800 0.208 0.000 1.130 172 F CA -0.688 57.311 58.000 -0.002 0.000 0.962 172 F CB 1.600 40.623 39.000 0.038 0.000 1.171 172 F HN 0.469 nan 8.300 nan 0.000 0.436 173 V N 8.284 128.197 119.914 -0.002 0.000 2.808 173 V HA 0.715 4.835 4.120 -0.000 0.000 0.308 173 V C -1.872 174.468 176.094 0.410 0.000 1.099 173 V CA -0.423 62.027 62.300 0.251 0.000 0.920 173 V CB 1.972 34.078 31.823 0.471 0.000 1.014 173 V HN 0.796 nan 8.190 nan 0.000 0.425 174 Y N 3.760 124.169 120.300 0.182 0.000 2.725 174 Y HA 0.879 5.429 4.550 -0.000 0.000 0.333 174 Y C -1.575 174.364 175.900 0.065 0.000 1.242 174 Y CA -1.373 56.846 58.100 0.198 0.000 1.059 174 Y CB 1.467 39.977 38.460 0.084 0.000 1.306 174 Y HN 0.364 nan 8.280 nan 0.000 0.454 175 V N 2.227 122.167 119.914 0.043 0.000 2.735 175 V HA 0.560 4.680 4.120 -0.000 0.000 0.310 175 V C -0.669 175.455 176.094 0.050 0.000 1.061 175 V CA -0.849 61.376 62.300 -0.125 0.000 0.913 175 V CB 1.846 33.495 31.823 -0.289 0.000 1.005 175 V HN 0.690 nan 8.190 nan 0.000 0.428 176 I N 3.086 123.646 120.570 -0.018 0.000 2.411 176 I HA 0.514 4.684 4.170 -0.000 0.000 0.284 176 I C 0.889 177.021 176.117 0.024 0.000 1.012 176 I CA -0.337 61.002 61.300 0.064 0.000 1.119 176 I CB 1.714 39.747 38.000 0.055 0.000 1.261 176 I HN 0.770 nan 8.210 nan 0.000 0.448 177 G N 4.118 113.015 108.800 0.162 0.000 2.491 177 G HA2 0.389 4.349 3.960 -0.000 0.000 0.242 177 G HA3 0.389 4.349 3.960 -0.000 0.000 0.242 177 G C 0.516 175.468 174.900 0.087 0.000 1.266 177 G CA -0.170 45.078 45.100 0.246 0.000 0.844 177 G HN 0.435 nan 8.290 nan 0.000 0.571 178 V N 1.281 121.206 119.914 0.019 0.000 3.029 178 V HA 0.097 4.217 4.120 -0.000 0.000 0.230 178 V C 1.673 177.776 176.094 0.015 0.000 1.254 178 V CA 1.106 63.400 62.300 -0.009 0.000 1.276 178 V CB -0.130 31.652 31.823 -0.068 0.000 1.080 178 V HN 0.877 nan 8.190 nan 0.000 0.495 179 S N 1.185 116.894 115.700 0.014 0.000 2.585 179 S HA 0.106 4.576 4.470 -0.000 0.000 0.273 179 S C 0.900 175.539 174.600 0.064 0.000 1.339 179 S CA -0.159 58.058 58.200 0.028 0.000 1.028 179 S CB 0.623 63.831 63.200 0.013 0.000 0.906 179 S HN 0.368 nan 8.310 nan 0.000 0.528 180 N N 2.691 121.414 118.700 0.038 0.000 2.120 180 N HA -0.114 4.626 4.740 -0.000 0.000 0.188 180 N C 1.288 176.824 175.510 0.043 0.000 1.024 180 N CA 1.401 54.471 53.050 0.034 0.000 0.852 180 N CB -0.966 37.534 38.487 0.020 0.000 1.003 180 N HN 0.654 nan 8.380 nan 0.000 0.424 181 N N 0.547 119.278 118.700 0.051 0.000 2.104 181 N HA -0.125 4.615 4.740 -0.000 0.000 0.190 181 N C 1.572 177.117 175.510 0.058 0.000 1.024 181 N CA 0.567 53.649 53.050 0.054 0.000 0.853 181 N CB -0.626 37.888 38.487 0.044 0.000 1.008 181 N HN 0.227 nan 8.380 nan 0.000 0.424 182 F N 2.018 121.921 119.950 -0.078 0.000 2.113 182 F HA -0.024 4.502 4.527 -0.000 0.000 0.297 182 F C 1.875 177.610 175.800 -0.109 0.000 1.103 182 F CA 1.088 59.007 58.000 -0.136 0.000 1.248 182 F CB -0.275 38.609 39.000 -0.193 0.000 0.999 182 F HN -0.027 nan 8.300 nan 0.000 0.475 183 N N 0.022 118.711 118.700 -0.020 0.000 2.223 183 N HA -0.150 4.589 4.740 -0.000 0.000 0.185 183 N C 1.686 177.124 175.510 -0.120 0.000 1.016 183 N CA 1.216 54.212 53.050 -0.090 0.000 0.863 183 N CB -0.338 38.157 38.487 0.013 0.000 0.983 183 N HN 0.295 nan 8.380 nan 0.000 0.429 184 M N 0.488 120.056 119.600 -0.054 0.000 2.659 184 M HA 0.086 4.566 4.480 -0.000 0.000 0.243 184 M C 1.615 177.967 176.300 0.087 0.000 1.111 184 M CA 0.251 55.549 55.300 -0.003 0.000 1.070 184 M CB -0.680 31.949 32.600 0.048 0.000 1.525 184 M HN 0.113 nan 8.290 nan 0.000 0.517 185 L N 0.163 121.384 121.223 -0.004 0.000 2.187 185 L HA -0.200 4.140 4.340 -0.000 0.000 0.213 185 L C 2.401 179.415 176.870 0.240 0.000 1.100 185 L CA 1.654 56.554 54.840 0.101 0.000 0.765 185 L CB -1.130 40.811 42.059 -0.196 0.000 0.904 185 L HN 0.421 nan 8.230 nan 0.000 0.437 186 T N -4.648 109.886 114.554 -0.032 0.000 3.051 186 T HA -0.127 4.223 4.350 -0.000 0.000 0.269 186 T C 1.632 176.214 174.700 -0.197 0.000 1.127 186 T CA 1.242 63.185 62.100 -0.262 0.000 1.107 186 T CB -0.622 67.901 68.868 -0.575 0.000 0.898 186 T HN 0.474 nan 8.240 nan 0.000 0.517 187 T N -2.019 112.468 114.554 -0.112 0.000 3.129 187 T HA 0.244 4.594 4.350 -0.000 0.000 0.251 187 T C 0.022 174.535 174.700 -0.312 0.000 1.117 187 T CA -0.522 61.433 62.100 -0.241 0.000 1.034 187 T CB -0.559 68.111 68.868 -0.330 0.000 0.968 187 T HN 0.472 nan 8.240 nan 0.000 0.526 188 Y N 1.451 121.781 120.300 0.050 0.000 2.457 188 Y HA 0.530 5.080 4.550 -0.000 0.000 0.333 188 Y C 1.622 177.673 175.900 0.250 0.000 1.119 188 Y CA -1.602 56.556 58.100 0.096 0.000 1.143 188 Y CB 1.459 39.947 38.460 0.047 0.000 1.230 188 Y HN -0.067 nan 8.280 nan 0.000 0.469 189 R N 0.161 120.883 120.500 0.370 0.000 2.308 189 R HA 0.167 4.507 4.340 -0.000 0.000 0.202 189 R C -0.551 175.974 176.300 0.375 0.000 0.898 189 R CA 0.282 56.629 56.100 0.411 0.000 1.046 189 R CB 0.290 30.738 30.300 0.246 0.000 1.026 189 R HN 0.480 nan 8.270 nan 0.000 0.512 190 N N 1.238 120.029 118.700 0.153 0.000 2.617 190 N HA 0.282 5.022 4.740 -0.000 0.000 0.263 190 N C -1.657 173.679 175.510 -0.290 0.000 1.074 190 N CA -0.584 52.426 53.050 -0.067 0.000 0.841 190 N CB 0.907 39.387 38.487 -0.011 0.000 1.221 190 N HN 0.071 nan 8.380 nan 0.000 0.529 191 I N 2.155 122.296 120.570 -0.715 0.000 2.647 191 I HA 0.439 4.609 4.170 -0.000 0.000 0.295 191 I C -0.634 175.059 176.117 -0.706 0.000 1.078 191 I CA -0.719 60.115 61.300 -0.777 0.000 1.048 191 I CB 1.818 39.131 38.000 -1.145 0.000 1.239 191 I HN 0.632 nan 8.210 nan 0.000 0.421 192 N N 4.428 122.902 118.700 -0.378 0.000 2.308 192 N HA 0.754 5.494 4.740 -0.000 0.000 0.283 192 N C -1.376 174.109 175.510 -0.041 0.000 1.105 192 N CA -0.682 52.198 53.050 -0.285 0.000 0.840 192 N CB 2.143 40.507 38.487 -0.204 0.000 1.633 192 N HN 0.342 nan 8.380 nan 0.000 0.476 193 F N -2.100 117.869 119.950 0.033 0.000 2.613 193 F HA 0.835 5.362 4.527 -0.000 0.000 0.310 193 F C -1.214 174.734 175.800 0.246 0.000 1.085 193 F CA -0.843 57.234 58.000 0.129 0.000 0.945 193 F CB 2.036 41.148 39.000 0.188 0.000 1.298 193 F HN 0.347 nan 8.300 nan 0.000 0.455 194 T N 1.789 116.571 114.554 0.380 0.000 2.848 194 T HA 0.716 5.066 4.350 -0.000 0.000 0.285 194 T C -0.704 174.174 174.700 0.296 0.000 0.995 194 T CA -0.605 61.653 62.100 0.264 0.000 0.970 194 T CB 1.570 70.499 68.868 0.101 0.000 0.976 194 T HN 0.951 nan 8.240 nan 0.000 0.441 195 A N 3.316 126.339 122.820 0.337 0.000 2.279 195 A HA 0.517 4.837 4.320 -0.000 0.000 0.306 195 A C 0.127 177.726 177.584 0.025 0.000 1.300 195 A CA -0.557 51.614 52.037 0.223 0.000 0.925 195 A CB 0.115 19.337 19.000 0.369 0.000 1.152 195 A HN 0.811 nan 8.150 nan 0.000 0.544 196 E N 2.537 122.691 120.200 -0.077 0.000 2.115 196 E HA 0.420 4.770 4.350 -0.000 0.000 0.282 196 E C -1.169 175.108 176.600 -0.539 0.000 0.987 196 E CA -0.198 55.995 56.400 -0.345 0.000 0.797 196 E CB 1.312 30.838 29.700 -0.290 0.000 1.086 196 E HN 0.618 nan 8.360 nan 0.000 0.397 197 L N 4.631 125.488 121.223 -0.611 0.000 2.316 197 L HA 0.477 4.817 4.340 -0.000 0.000 0.280 197 L C -0.759 175.658 176.870 -0.756 0.000 1.006 197 L CA -0.625 53.882 54.840 -0.557 0.000 0.836 197 L CB 0.423 42.373 42.059 -0.181 0.000 1.221 197 L HN 0.436 nan 8.230 nan 0.000 0.418 198 F N 2.673 122.386 119.950 -0.395 0.000 2.469 198 F HA 0.615 5.142 4.527 -0.000 0.000 0.332 198 F C -0.226 175.291 175.800 -0.471 0.000 1.103 198 F CA -0.579 57.280 58.000 -0.234 0.000 0.979 198 F CB 1.630 40.574 39.000 -0.095 0.000 1.137 198 F HN 0.157 nan 8.300 nan 0.000 0.463 199 F N 0.789 120.937 119.950 0.330 0.000 2.563 199 F HA 0.359 4.886 4.527 -0.000 0.000 0.316 199 F C -0.049 175.916 175.800 0.275 0.000 1.076 199 F CA -1.246 56.921 58.000 0.277 0.000 0.921 199 F CB 1.299 40.475 39.000 0.294 0.000 1.209 199 F HN 0.431 nan 8.300 nan 0.000 0.462 200 D N -0.608 120.019 120.400 0.379 0.000 2.447 200 D HA 0.133 4.773 4.640 -0.000 0.000 0.265 200 D C 1.194 177.680 176.300 0.310 0.000 1.250 200 D CA -0.184 53.964 54.000 0.246 0.000 1.046 200 D CB 0.175 41.069 40.800 0.156 0.000 1.095 200 D HN 0.439 nan 8.370 nan 0.000 0.555 201 S N -1.399 114.412 115.700 0.186 0.000 2.440 201 S HA -0.142 4.328 4.470 -0.000 0.000 0.238 201 S C 1.726 176.494 174.600 0.280 0.000 1.010 201 S CA 0.682 59.002 58.200 0.201 0.000 0.972 201 S CB -0.744 62.509 63.200 0.088 0.000 0.774 201 S HN 0.669 nan 8.310 nan 0.000 0.501 202 A N 0.515 123.469 122.820 0.225 0.000 2.275 202 A HA 0.607 4.927 4.320 -0.000 0.000 0.212 202 A C 1.654 179.347 177.584 0.182 0.000 1.201 202 A CA 0.373 52.518 52.037 0.180 0.000 0.843 202 A CB -0.922 18.157 19.000 0.131 0.000 0.873 202 A HN 1.486 nan 8.150 nan 0.000 0.492 203 G N -0.292 108.659 108.800 0.251 0.000 2.136 203 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.242 203 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.242 203 G C -0.230 174.829 174.900 0.264 0.000 0.989 203 G CA 0.070 45.266 45.100 0.160 0.000 0.682 203 G HN 0.480 nan 8.290 nan 0.000 0.522 204 N N 0.089 118.969 118.700 0.300 0.000 2.479 204 N HA 0.422 5.162 4.740 -0.000 0.000 0.285 204 N C 0.239 175.948 175.510 0.332 0.000 1.075 204 N CA -0.579 52.635 53.050 0.273 0.000 0.967 204 N CB 1.784 40.365 38.487 0.157 0.000 1.137 204 N HN 0.258 nan 8.380 nan 0.000 0.472 205 L N 2.624 124.005 121.223 0.263 0.000 2.559 205 L HA 0.051 4.391 4.340 -0.000 0.000 0.274 205 L C -0.252 176.596 176.870 -0.038 0.000 1.205 205 L CA 0.336 55.143 54.840 -0.056 0.000 0.907 205 L CB 0.019 42.028 42.059 -0.083 0.000 1.153 205 L HN 0.399 nan 8.230 nan 0.000 0.490 206 L N 6.102 127.281 121.223 -0.073 0.000 2.401 206 L HA 0.144 4.484 4.340 -0.000 0.000 0.283 206 L C 1.517 178.377 176.870 -0.017 0.000 1.151 206 L CA 0.075 54.912 54.840 -0.006 0.000 0.942 206 L CB -0.062 42.017 42.059 0.033 0.000 1.283 206 L HN 0.888 nan 8.230 nan 0.000 0.442 207 T N -3.397 111.144 114.554 -0.021 0.000 2.867 207 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 207 T C 1.940 176.636 174.700 -0.007 0.000 1.057 207 T CA 1.177 63.263 62.100 -0.024 0.000 1.136 207 T CB -0.125 68.729 68.868 -0.023 0.000 0.874 207 T HN 0.617 nan 8.240 nan 0.000 0.466 208 S N 1.853 117.551 115.700 -0.003 0.000 2.423 208 S HA 0.088 4.558 4.470 -0.000 0.000 0.231 208 S C 1.932 176.538 174.600 0.011 0.000 1.014 208 S CA 0.620 58.818 58.200 -0.002 0.000 0.965 208 S CB -0.745 62.449 63.200 -0.010 0.000 0.785 208 S HN 0.582 nan 8.310 nan 0.000 0.495 209 L N 0.735 121.978 121.223 0.034 0.000 2.463 209 L HA 0.282 4.622 4.340 -0.000 0.000 0.219 209 L C 0.743 177.761 176.870 0.248 0.000 1.088 209 L CA -0.072 54.811 54.840 0.073 0.000 0.849 209 L CB -0.216 41.828 42.059 -0.024 0.000 1.012 209 L HN 0.156 nan 8.230 nan 0.000 0.468 210 S N -0.732 115.075 115.700 0.179 0.000 2.672 210 S HA 0.226 4.696 4.470 -0.000 0.000 0.276 210 S C 1.186 175.801 174.600 0.024 0.000 1.207 210 S CA -0.582 57.678 58.200 0.099 0.000 1.002 210 S CB 2.002 65.161 63.200 -0.068 0.000 0.998 210 S HN 0.023 nan 8.310 nan 0.000 0.542 211 S N 0.651 116.342 115.700 -0.015 0.000 2.368 211 S HA -0.061 4.409 4.470 -0.000 0.000 0.225 211 S C 0.696 175.270 174.600 -0.043 0.000 1.030 211 S CA 0.566 58.757 58.200 -0.017 0.000 0.999 211 S CB -0.317 62.884 63.200 0.001 0.000 0.844 211 S HN 0.526 nan 8.310 nan 0.000 0.459 212 L N 2.804 123.995 121.223 -0.053 0.000 2.418 212 L HA 0.199 4.539 4.340 -0.000 0.000 0.274 212 L C 0.643 177.479 176.870 -0.058 0.000 1.135 212 L CA 0.289 55.094 54.840 -0.059 0.000 0.870 212 L CB 0.375 42.405 42.059 -0.049 0.000 1.154 212 L HN -0.179 nan 8.230 nan 0.000 0.462 213 K N 2.709 123.075 120.400 -0.057 0.000 2.358 213 K HA 0.246 4.566 4.320 -0.000 0.000 0.197 213 K C -0.068 176.506 176.600 -0.043 0.000 1.025 213 K CA 0.175 56.434 56.287 -0.047 0.000 1.104 213 K CB 0.158 32.630 32.500 -0.048 0.000 0.855 213 K HN 0.600 nan 8.250 nan 0.000 0.531 214 T N 3.313 117.838 114.554 -0.048 0.000 2.807 214 T HA 0.356 4.706 4.350 -0.000 0.000 0.279 214 T C -2.705 171.976 174.700 -0.031 0.000 0.993 214 T CA -1.742 60.333 62.100 -0.041 0.000 0.970 214 T CB 2.238 71.074 68.868 -0.054 0.000 0.950 214 T HN -0.141 nan 8.240 nan 0.000 0.441 215 P HA 0.189 nan 4.420 nan 0.000 0.269 215 P C -0.339 176.959 177.300 -0.003 0.000 1.209 215 P CA -0.380 62.718 63.100 -0.003 0.000 0.776 215 P CB 0.438 32.138 31.700 0.001 0.000 0.876 216 L N 2.610 123.844 121.223 0.018 0.000 2.436 216 L HA 0.340 4.680 4.340 -0.000 0.000 0.265 216 L C 0.980 177.827 176.870 -0.038 0.000 1.168 216 L CA 0.225 55.071 54.840 0.010 0.000 0.815 216 L CB 0.136 42.212 42.059 0.029 0.000 1.109 216 L HN 0.496 nan 8.230 nan 0.000 0.462 217 N N -1.300 117.392 118.700 -0.015 0.000 3.039 217 N HA 0.311 5.051 4.740 -0.000 0.000 0.257 217 N C -1.021 174.474 175.510 -0.024 0.000 1.497 217 N CA -0.721 52.263 53.050 -0.109 0.000 0.861 217 N CB 1.179 39.648 38.487 -0.028 0.000 1.479 217 N HN 0.523 nan 8.380 nan 0.000 0.547 218 H N 0.469 119.574 119.070 0.060 0.000 2.639 218 H HA 0.136 4.692 4.556 -0.000 0.000 0.373 218 H C 0.201 175.545 175.328 0.027 0.000 1.372 218 H CA -0.043 55.996 56.048 -0.015 0.000 1.448 218 H CB 0.807 30.559 29.762 -0.016 0.000 1.544 218 H HN 0.262 nan 8.280 nan 0.000 0.615 219 K N 1.026 121.375 120.400 -0.084 0.000 2.416 219 K HA 0.067 4.387 4.320 -0.000 0.000 0.283 219 K C -0.691 175.965 176.600 0.092 0.000 1.037 219 K CA 0.055 56.234 56.287 -0.180 0.000 0.995 219 K CB 0.439 32.617 32.500 -0.536 0.000 0.938 219 K HN 0.441 nan 8.250 nan 0.000 0.475 220 S N 3.629 119.480 115.700 0.252 0.000 2.395 220 S HA 0.433 4.902 4.470 -0.000 0.000 0.207 220 S C 0.167 174.883 174.600 0.194 0.000 1.454 220 S CA 0.226 58.529 58.200 0.171 0.000 1.211 220 S CB 0.193 63.485 63.200 0.153 0.000 1.093 220 S HN 1.104 nan 8.310 nan 0.000 0.472 221 G N 4.240 113.129 108.800 0.148 0.000 2.591 221 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.298 221 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.298 221 G C 0.371 175.445 174.900 0.289 0.000 1.195 221 G CA 0.459 45.652 45.100 0.155 0.000 0.989 221 G HN 0.609 nan 8.290 nan 0.000 0.551 222 Q N 1.860 121.808 119.800 0.246 0.000 2.320 222 Q HA 0.187 4.527 4.340 -0.000 0.000 0.201 222 Q C 0.699 176.775 176.000 0.127 0.000 0.910 222 Q CA 0.439 56.401 55.803 0.265 0.000 0.946 222 Q CB 0.133 28.945 28.738 0.123 0.000 1.062 222 Q HN 0.549 nan 8.270 nan 0.000 0.503 223 N N -0.084 118.743 118.700 0.213 0.000 2.653 223 N HA 0.430 5.170 4.740 -0.000 0.000 0.294 223 N C -0.172 175.487 175.510 0.248 0.000 1.305 223 N CA -0.605 52.484 53.050 0.065 0.000 0.827 223 N CB 0.928 39.446 38.487 0.053 0.000 1.415 223 N HN -0.026 nan 8.380 nan 0.000 0.546 224 M N 1.034 120.697 119.600 0.106 0.000 2.250 224 M HA 0.374 4.854 4.480 -0.000 0.000 0.344 224 M C 0.648 177.055 176.300 0.179 0.000 1.150 224 M CA -0.501 54.932 55.300 0.222 0.000 1.147 224 M CB 0.930 33.570 32.600 0.065 0.000 1.498 224 M HN 0.555 nan 8.290 nan 0.000 0.461 225 A N 1.283 124.220 122.820 0.195 0.000 2.386 225 A HA 0.330 4.650 4.320 -0.000 0.000 0.246 225 A C 0.947 178.579 177.584 0.081 0.000 1.089 225 A CA 0.005 52.122 52.037 0.133 0.000 0.790 225 A CB 0.016 19.111 19.000 0.159 0.000 1.042 225 A HN 0.949 nan 8.150 nan 0.000 0.497 226 T N -1.798 112.795 114.554 0.065 0.000 3.044 226 T HA 0.420 4.770 4.350 -0.000 0.000 0.260 226 T C 0.903 175.627 174.700 0.039 0.000 1.019 226 T CA 0.513 62.638 62.100 0.042 0.000 0.921 226 T CB -0.134 68.755 68.868 0.035 0.000 1.053 226 T HN 0.993 nan 8.240 nan 0.000 0.533 227 G N 1.361 110.194 108.800 0.054 0.000 2.574 227 G HA2 0.639 4.599 3.960 -0.000 0.000 0.248 227 G HA3 0.639 4.599 3.960 -0.000 0.000 0.248 227 G C -0.018 174.912 174.900 0.051 0.000 1.422 227 G CA -0.524 44.609 45.100 0.055 0.000 1.051 227 G HN 0.607 nan 8.290 nan 0.000 0.560 228 A N -1.035 121.822 122.820 0.063 0.000 2.351 228 A HA 0.571 4.891 4.320 -0.000 0.000 0.257 228 A C 0.054 177.691 177.584 0.088 0.000 1.087 228 A CA -0.390 51.684 52.037 0.061 0.000 0.798 228 A CB 0.114 19.153 19.000 0.065 0.000 1.033 228 A HN 0.477 nan 8.150 nan 0.000 0.488 229 I N 1.920 122.521 120.570 0.052 0.000 2.312 229 I HA 0.130 4.300 4.170 -0.000 0.000 0.291 229 I C 0.207 176.453 176.117 0.214 0.000 1.031 229 I CA -0.063 61.268 61.300 0.052 0.000 1.293 229 I CB 1.028 38.975 38.000 -0.088 0.000 1.403 229 I HN 0.557 nan 8.210 nan 0.000 0.484 230 T N 6.219 121.021 114.554 0.413 0.000 2.799 230 T HA 0.047 4.396 4.350 -0.000 0.000 0.296 230 T C 0.523 175.391 174.700 0.281 0.000 0.947 230 T CA -0.108 62.150 62.100 0.264 0.000 1.141 230 T CB -0.145 68.820 68.868 0.161 0.000 0.891 230 T HN 0.616 nan 8.240 nan 0.000 0.533 231 N N 1.167 119.969 118.700 0.169 0.000 2.714 231 N HA -0.205 4.535 4.740 -0.000 0.000 0.253 231 N C 1.042 176.682 175.510 0.218 0.000 1.024 231 N CA 0.704 53.828 53.050 0.123 0.000 0.726 231 N CB -1.232 37.273 38.487 0.031 0.000 0.908 231 N HN 0.831 nan 8.380 nan 0.000 0.542 232 A N 0.140 123.103 122.820 0.239 0.000 1.972 232 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 232 A C 2.107 179.800 177.584 0.182 0.000 1.169 232 A CA 1.865 54.071 52.037 0.281 0.000 0.635 232 A CB -0.174 18.911 19.000 0.143 0.000 0.810 232 A HN 0.460 nan 8.150 nan 0.000 0.446 233 K N 0.473 120.915 120.400 0.071 0.000 2.147 233 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 233 K C 1.849 178.379 176.600 -0.117 0.000 1.049 233 K CA 1.540 57.797 56.287 -0.050 0.000 0.936 233 K CB -0.146 32.363 32.500 0.016 0.000 0.722 233 K HN 0.609 nan 8.250 nan 0.000 0.446 234 S N -0.655 114.994 115.700 -0.085 0.000 2.650 234 S HA 0.013 4.483 4.470 -0.000 0.000 0.219 234 S C 1.156 175.595 174.600 -0.270 0.000 0.960 234 S CA -0.031 58.069 58.200 -0.168 0.000 0.925 234 S CB -0.318 62.767 63.200 -0.192 0.000 0.775 234 S HN 0.210 nan 8.310 nan 0.000 0.525 235 F N 1.192 121.079 119.950 -0.106 0.000 2.743 235 F HA 0.383 4.910 4.527 -0.000 0.000 0.297 235 F C 1.286 177.030 175.800 -0.094 0.000 1.131 235 F CA -0.154 57.788 58.000 -0.097 0.000 1.426 235 F CB -0.045 38.892 39.000 -0.104 0.000 1.116 235 F HN 0.190 nan 8.300 nan 0.000 0.583 236 M N 1.881 121.416 119.600 -0.108 0.000 2.255 236 M HA 0.214 4.694 4.480 -0.000 0.000 0.336 236 M C -2.327 173.942 176.300 -0.052 0.000 1.135 236 M CA -2.503 52.596 55.300 -0.336 0.000 1.145 236 M CB -0.176 31.811 32.600 -1.023 0.000 1.473 236 M HN -0.270 nan 8.290 nan 0.000 0.462 237 P HA 0.022 nan 4.420 nan 0.000 0.271 237 P C -0.174 177.283 177.300 0.262 0.000 1.226 237 P CA -0.063 62.982 63.100 -0.091 0.000 0.765 237 P CB 0.292 31.671 31.700 -0.535 0.000 0.835 238 S N 2.615 118.550 115.700 0.391 0.000 2.575 238 S HA 0.007 4.477 4.470 -0.000 0.000 0.295 238 S C 1.618 176.373 174.600 0.258 0.000 1.267 238 S CA 0.331 58.693 58.200 0.270 0.000 1.074 238 S CB -0.377 62.901 63.200 0.130 0.000 0.829 238 S HN 0.595 nan 8.310 nan 0.000 0.497 239 T N 2.196 116.912 114.554 0.269 0.000 3.085 239 T HA -0.035 4.315 4.350 -0.000 0.000 0.263 239 T C 1.622 176.372 174.700 0.084 0.000 1.127 239 T CA 1.235 63.457 62.100 0.204 0.000 1.103 239 T CB -0.491 68.543 68.868 0.277 0.000 0.921 239 T HN 0.617 nan 8.240 nan 0.000 0.510 240 T N 1.856 116.436 114.554 0.043 0.000 2.809 240 T HA 0.259 4.609 4.350 -0.000 0.000 0.260 240 T C 2.454 177.080 174.700 -0.124 0.000 1.039 240 T CA 0.998 63.086 62.100 -0.020 0.000 1.141 240 T CB -0.575 68.286 68.868 -0.011 0.000 0.869 240 T HN 0.569 nan 8.240 nan 0.000 0.437 241 A N 0.439 123.102 122.820 -0.263 0.000 1.930 241 A HA 0.137 4.457 4.320 -0.000 0.000 0.215 241 A C 0.336 177.448 177.584 -0.787 0.000 1.176 241 A CA 0.637 52.311 52.037 -0.605 0.000 0.632 241 A CB -0.345 18.099 19.000 -0.928 0.000 0.819 241 A HN 0.619 nan 8.150 nan 0.000 0.445 242 Y N 0.597 120.870 120.300 -0.045 0.000 2.805 242 Y HA 0.357 4.907 4.550 -0.000 0.000 0.339 242 Y C -2.556 173.216 175.900 -0.214 0.000 1.012 242 Y CA -2.996 55.020 58.100 -0.140 0.000 1.262 242 Y CB 0.803 39.157 38.460 -0.178 0.000 1.100 242 Y HN 0.163 nan 8.280 nan 0.000 0.559 243 P HA 0.133 nan 4.420 nan 0.000 0.274 243 P C -0.767 176.407 177.300 -0.209 0.000 1.256 243 P CA -0.166 62.890 63.100 -0.073 0.000 0.795 243 P CB 1.208 32.901 31.700 -0.011 0.000 1.038 244 F N 0.032 119.992 119.950 0.017 0.000 2.436 244 F HA 0.287 4.814 4.527 -0.000 0.000 0.340 244 F C 1.205 177.010 175.800 0.007 0.000 1.113 244 F CA -0.118 57.887 58.000 0.007 0.000 1.022 244 F CB 0.448 39.444 39.000 -0.007 0.000 1.128 244 F HN 0.317 nan 8.300 nan 0.000 0.466 245 N N 1.495 120.307 118.700 0.185 0.000 2.725 245 N HA -0.272 4.468 4.740 -0.000 0.000 0.249 245 N C -0.837 174.721 175.510 0.080 0.000 1.103 245 N CA 0.430 53.552 53.050 0.120 0.000 0.707 245 N CB -1.268 37.289 38.487 0.117 0.000 1.043 245 N HN 0.491 nan 8.380 nan 0.000 0.553 246 N N 1.114 119.852 118.700 0.063 0.000 2.609 246 N HA 0.217 4.957 4.740 -0.000 0.000 0.234 246 N C 0.693 176.229 175.510 0.043 0.000 1.001 246 N CA -0.391 52.687 53.050 0.046 0.000 0.926 246 N CB 0.463 38.972 38.487 0.037 0.000 1.130 246 N HN 0.013 nan 8.380 nan 0.000 0.510 247 N N 0.833 119.561 118.700 0.045 0.000 2.120 247 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 247 N C 1.614 177.153 175.510 0.049 0.000 1.024 247 N CA 1.454 54.533 53.050 0.049 0.000 0.852 247 N CB -0.178 38.335 38.487 0.043 0.000 1.003 247 N HN 0.638 nan 8.380 nan 0.000 0.424 248 S N 0.115 115.838 115.700 0.040 0.000 2.447 248 S HA 0.028 4.498 4.470 -0.000 0.000 0.233 248 S C 1.483 176.107 174.600 0.040 0.000 1.006 248 S CA 0.550 58.772 58.200 0.037 0.000 0.957 248 S CB -0.012 63.205 63.200 0.028 0.000 0.773 248 S HN 0.260 nan 8.310 nan 0.000 0.507 249 R N 0.366 120.890 120.500 0.040 0.000 2.472 249 R HA 0.325 4.664 4.340 -0.000 0.000 0.279 249 R C 1.703 178.035 176.300 0.054 0.000 0.953 249 R CA 0.086 56.209 56.100 0.039 0.000 1.088 249 R CB 0.044 30.355 30.300 0.018 0.000 1.197 249 R HN 0.556 nan 8.270 nan 0.000 0.536 250 E N 2.089 122.334 120.200 0.075 0.000 2.160 250 E HA -0.196 4.153 4.350 -0.000 0.000 0.195 250 E C 1.020 177.743 176.600 0.204 0.000 0.991 250 E CA 1.207 57.671 56.400 0.106 0.000 0.810 250 E CB 0.248 30.034 29.700 0.144 0.000 0.742 250 E HN 0.204 nan 8.360 nan 0.000 0.466 251 K N 0.303 120.832 120.400 0.215 0.000 2.211 251 K HA -0.171 4.149 4.320 -0.000 0.000 0.204 251 K C 1.841 178.606 176.600 0.274 0.000 1.047 251 K CA 1.424 57.883 56.287 0.286 0.000 0.935 251 K CB -0.056 32.545 32.500 0.168 0.000 0.728 251 K HN 0.248 nan 8.250 nan 0.000 0.452 252 E N 0.545 120.840 120.200 0.160 0.000 2.418 252 E HA -0.110 4.240 4.350 -0.000 0.000 0.197 252 E C 0.965 177.666 176.600 0.167 0.000 1.026 252 E CA 0.641 57.127 56.400 0.142 0.000 0.862 252 E CB -0.082 29.658 29.700 0.067 0.000 0.799 252 E HN 0.358 nan 8.360 nan 0.000 0.518 253 N N -0.569 118.137 118.700 0.009 0.000 2.461 253 N HA -0.008 4.732 4.740 -0.000 0.000 0.188 253 N C -0.681 174.543 175.510 -0.477 0.000 1.134 253 N CA 0.350 53.264 53.050 -0.227 0.000 0.878 253 N CB 0.261 38.470 38.487 -0.463 0.000 0.972 253 N HN 0.107 nan 8.380 nan 0.000 0.456 254 Y N 0.131 120.388 120.300 -0.071 0.000 2.387 254 Y HA 0.553 5.103 4.550 -0.000 0.000 0.336 254 Y C -0.012 175.705 175.900 -0.305 0.000 1.067 254 Y CA -0.834 57.105 58.100 -0.269 0.000 1.114 254 Y CB 1.450 39.765 38.460 -0.242 0.000 1.208 254 Y HN -0.220 nan 8.280 nan 0.000 0.458 255 I N 2.853 123.188 120.570 -0.392 0.000 2.686 255 I HA 0.401 4.571 4.170 -0.000 0.000 0.295 255 I C -1.398 174.404 176.117 -0.525 0.000 1.114 255 I CA -0.936 60.206 61.300 -0.262 0.000 1.038 255 I CB 2.192 40.125 38.000 -0.112 0.000 1.238 255 I HN 0.525 nan 8.210 nan 0.000 0.420 256 Y N 2.519 122.855 120.300 0.059 0.000 2.576 256 Y HA 0.876 5.426 4.550 -0.000 0.000 0.346 256 Y C 0.510 176.429 175.900 0.031 0.000 1.018 256 Y CA -0.673 57.408 58.100 -0.031 0.000 1.050 256 Y CB 2.402 40.840 38.460 -0.036 0.000 1.280 256 Y HN 0.642 nan 8.280 nan 0.000 0.474 257 G N -0.274 108.505 108.800 -0.035 0.000 2.490 257 G HA2 0.544 4.504 3.960 -0.000 0.000 0.308 257 G HA3 0.544 4.504 3.960 -0.000 0.000 0.308 257 G C -1.451 173.279 174.900 -0.282 0.000 1.286 257 G CA -0.557 44.495 45.100 -0.081 0.000 0.825 257 G HN 0.738 nan 8.290 nan 0.000 0.479 258 T N -2.863 111.587 114.554 -0.173 0.000 2.903 258 T HA 0.716 5.066 4.350 -0.000 0.000 0.299 258 T C 0.084 174.761 174.700 -0.039 0.000 1.093 258 T CA -0.066 61.939 62.100 -0.158 0.000 1.002 258 T CB 1.063 69.874 68.868 -0.095 0.000 1.127 258 T HN 1.981 nan 8.240 nan 0.000 0.488 259 C N 0.475 119.756 119.300 -0.033 0.000 3.235 259 C HA 0.959 5.419 4.460 -0.000 0.000 0.351 259 C C -1.051 173.926 174.990 -0.021 0.000 1.520 259 C CA -0.882 58.231 59.018 0.160 0.000 1.474 259 C CB 0.358 28.283 27.740 0.309 0.000 2.019 259 C HN 1.130 nan 8.230 nan 0.000 0.446 260 H N -1.308 117.871 119.070 0.182 0.000 2.717 260 H HA 0.557 5.113 4.556 -0.000 0.000 0.366 260 H C -1.514 173.938 175.328 0.208 0.000 1.132 260 H CA -0.066 56.083 56.048 0.168 0.000 1.180 260 H CB 1.383 31.204 29.762 0.098 0.000 1.678 260 H HN 0.797 nan 8.280 nan 0.000 0.537 261 Y N 1.592 122.020 120.300 0.214 0.000 2.326 261 Y HA 0.325 4.875 4.550 -0.000 0.000 0.337 261 Y C -0.387 175.570 175.900 0.096 0.000 1.023 261 Y CA -0.633 57.530 58.100 0.105 0.000 1.143 261 Y CB 1.031 39.470 38.460 -0.035 0.000 1.183 261 Y HN 0.597 nan 8.280 nan 0.000 0.485 262 T N 7.274 121.450 114.554 -0.629 0.000 2.723 262 T HA 0.574 4.924 4.350 -0.000 0.000 0.297 262 T C 0.222 174.344 174.700 -0.962 0.000 0.925 262 T CA -0.245 61.527 62.100 -0.547 0.000 1.030 262 T CB 0.014 68.689 68.868 -0.321 0.000 0.905 262 T HN 0.830 nan 8.240 nan 0.000 0.502 263 A N 2.902 125.378 122.820 -0.572 0.000 2.296 263 A HA 0.460 4.780 4.320 -0.000 0.000 0.264 263 A C 1.797 179.188 177.584 -0.321 0.000 1.097 263 A CA -0.207 51.620 52.037 -0.350 0.000 0.811 263 A CB 0.065 19.044 19.000 -0.036 0.000 1.072 263 A HN 0.871 nan 8.150 nan 0.000 0.495 264 S N -0.023 115.568 115.700 -0.182 0.000 2.419 264 S HA -0.176 4.294 4.470 -0.000 0.000 0.233 264 S C 0.854 175.348 174.600 -0.176 0.000 1.016 264 S CA 1.479 59.564 58.200 -0.191 0.000 0.974 264 S CB -0.484 62.670 63.200 -0.078 0.000 0.786 264 S HN 0.829 nan 8.310 nan 0.000 0.492 265 D N 0.006 120.358 120.400 -0.081 0.000 2.319 265 D HA 0.030 4.670 4.640 -0.000 0.000 0.230 265 D C 0.109 176.475 176.300 0.111 0.000 1.094 265 D CA 0.050 54.071 54.000 0.035 0.000 0.856 265 D CB -1.051 39.771 40.800 0.036 0.000 0.915 265 D HN 0.579 nan 8.370 nan 0.000 0.517 266 H N -1.385 117.656 119.070 -0.049 0.000 3.080 266 H HA -0.171 4.385 4.556 -0.000 0.000 0.254 266 H C -0.051 175.251 175.328 -0.043 0.000 1.179 266 H CA 1.081 57.094 56.048 -0.058 0.000 1.144 266 H CB -2.454 27.282 29.762 -0.044 0.000 1.261 266 H HN 0.442 nan 8.280 nan 0.000 0.333 267 T N -2.095 112.484 114.554 0.043 0.000 2.904 267 T HA 0.680 5.030 4.350 -0.000 0.000 0.290 267 T C 0.722 175.450 174.700 0.046 0.000 1.018 267 T CA -0.423 61.707 62.100 0.051 0.000 1.075 267 T CB 2.062 70.973 68.868 0.071 0.000 0.986 267 T HN 0.553 nan 8.240 nan 0.000 0.523 268 A N 2.426 125.289 122.820 0.071 0.000 2.252 268 A HA 0.554 4.874 4.320 -0.000 0.000 0.309 268 A C -0.620 177.136 177.584 0.287 0.000 1.285 268 A CA -0.774 51.343 52.037 0.133 0.000 0.900 268 A CB -0.417 18.573 19.000 -0.016 0.000 1.157 268 A HN 0.852 nan 8.150 nan 0.000 0.536 269 F N 6.816 126.856 119.950 0.150 0.000 2.371 269 F HA 0.457 4.984 4.527 -0.000 0.000 0.363 269 F C -2.026 173.785 175.800 0.019 0.000 1.122 269 F CA -2.441 55.605 58.000 0.077 0.000 1.129 269 F CB 1.326 40.349 39.000 0.038 0.000 1.173 269 F HN 0.365 nan 8.300 nan 0.000 0.489 270 P HA 0.198 nan 4.420 nan 0.000 0.271 270 P C -0.771 176.315 177.300 -0.356 0.000 1.216 270 P CA 0.218 62.989 63.100 -0.548 0.000 0.771 270 P CB 1.420 32.863 31.700 -0.428 0.000 0.864 271 I N 2.616 123.086 120.570 -0.165 0.000 2.466 271 I HA 0.236 4.406 4.170 -0.000 0.000 0.289 271 I C 0.005 176.129 176.117 0.011 0.000 1.026 271 I CA -0.834 60.535 61.300 0.114 0.000 1.078 271 I CB 1.868 40.079 38.000 0.350 0.000 1.249 271 I HN 0.103 nan 8.210 nan 0.000 0.429 272 D N 7.003 127.410 120.400 0.012 0.000 2.350 272 D HA 0.443 5.083 4.640 -0.000 0.000 0.249 272 D C -0.260 175.922 176.300 -0.198 0.000 1.119 272 D CA 0.379 54.323 54.000 -0.094 0.000 0.886 272 D CB 1.566 42.328 40.800 -0.064 0.000 1.195 272 D HN 0.261 nan 8.370 nan 0.000 0.437 273 I N 0.888 121.241 120.570 -0.362 0.000 2.465 273 I HA 0.191 4.361 4.170 -0.000 0.000 0.291 273 I C -0.089 175.756 176.117 -0.454 0.000 1.014 273 I CA -0.635 60.294 61.300 -0.618 0.000 1.093 273 I CB 1.946 39.285 38.000 -1.102 0.000 1.267 273 I HN 0.104 nan 8.210 nan 0.000 0.431 274 S N 5.576 121.022 115.700 -0.423 0.000 2.519 274 S HA 0.698 5.168 4.470 -0.000 0.000 0.309 274 S C -0.938 173.392 174.600 -0.449 0.000 1.100 274 S CA -0.470 57.526 58.200 -0.341 0.000 1.059 274 S CB 1.263 64.379 63.200 -0.140 0.000 1.008 274 S HN 0.312 nan 8.310 nan 0.000 0.478 275 V N 6.370 125.976 119.914 -0.513 0.000 2.495 275 V HA 0.553 4.673 4.120 -0.000 0.000 0.298 275 V C -0.118 175.726 176.094 -0.417 0.000 1.031 275 V CA -0.647 61.347 62.300 -0.511 0.000 0.871 275 V CB 1.624 33.001 31.823 -0.744 0.000 0.988 275 V HN 0.959 nan 8.190 nan 0.000 0.432 276 M N 5.761 125.148 119.600 -0.355 0.000 2.243 276 M HA 0.604 5.084 4.480 -0.000 0.000 0.324 276 M C -1.646 174.418 176.300 -0.394 0.000 1.031 276 M CA -0.525 54.519 55.300 -0.427 0.000 0.949 276 M CB 1.366 33.748 32.600 -0.363 0.000 1.615 276 M HN 0.523 nan 8.290 nan 0.000 0.430 277 L N 5.463 126.405 121.223 -0.468 0.000 2.295 277 L HA 0.487 4.827 4.340 -0.000 0.000 0.285 277 L C 0.511 177.145 176.870 -0.393 0.000 1.035 277 L CA -0.408 54.158 54.840 -0.456 0.000 0.806 277 L CB 1.290 42.893 42.059 -0.760 0.000 1.214 277 L HN 1.005 nan 8.230 nan 0.000 0.426 278 N N 1.507 120.010 118.700 -0.328 0.000 1.241 278 N HA -0.418 4.322 4.740 -0.000 0.000 0.135 278 N C 0.827 175.980 175.510 -0.595 0.000 0.723 278 N CA 1.241 53.895 53.050 -0.659 0.000 0.950 278 N CB -0.535 37.297 38.487 -1.092 0.000 1.215 278 N HN 0.768 nan 8.380 nan 0.000 0.520 279 Q N -0.030 119.306 119.800 -0.773 0.000 3.147 279 Q HA -0.288 4.052 4.340 -0.000 0.000 0.202 279 Q C -0.647 175.365 176.000 0.021 0.000 2.797 279 Q CA 2.582 58.200 55.803 -0.307 0.000 0.245 279 Q CB -0.766 27.819 28.738 -0.256 0.000 0.196 279 Q HN 0.824 nan 8.270 nan 0.000 0.449 280 R N -0.319 120.283 120.500 0.170 0.000 2.621 280 R HA 0.841 5.181 4.340 -0.000 0.000 0.284 280 R C -0.943 175.594 176.300 0.396 0.000 0.998 280 R CA -0.026 56.259 56.100 0.308 0.000 0.895 280 R CB 2.086 32.481 30.300 0.158 0.000 1.195 280 R HN 0.330 nan 8.270 nan 0.000 0.450 281 A N 4.557 127.535 122.820 0.263 0.000 2.839 281 A HA 0.230 4.550 4.320 -0.000 0.000 0.303 281 A C 0.527 178.065 177.584 -0.075 0.000 1.181 281 A CA -0.900 51.181 52.037 0.072 0.000 0.808 281 A CB 0.008 18.994 19.000 -0.024 0.000 1.391 281 A HN 1.005 nan 8.150 nan 0.000 0.433 282 I N -1.258 119.278 120.570 -0.057 0.000 2.614 282 I HA 0.043 4.213 4.170 -0.000 0.000 0.258 282 I C 0.813 176.864 176.117 -0.109 0.000 1.189 282 I CA 0.453 61.711 61.300 -0.071 0.000 1.462 282 I CB -0.168 37.803 38.000 -0.048 0.000 1.092 282 I HN 0.451 nan 8.210 nan 0.000 0.442 283 R N 1.500 121.910 120.500 -0.150 0.000 2.438 283 R HA 0.397 4.737 4.340 -0.000 0.000 0.287 283 R C 1.330 177.540 176.300 -0.150 0.000 1.077 283 R CA 0.301 56.308 56.100 -0.154 0.000 1.034 283 R CB 1.142 31.320 30.300 -0.202 0.000 0.993 283 R HN 0.256 nan 8.270 nan 0.000 0.459 284 A N 2.708 125.456 122.820 -0.120 0.000 1.972 284 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 284 A C 1.484 179.002 177.584 -0.109 0.000 1.169 284 A CA 1.756 53.725 52.037 -0.113 0.000 0.635 284 A CB -0.292 18.658 19.000 -0.082 0.000 0.810 284 A HN 0.885 nan 8.150 nan 0.000 0.446 285 D N -0.729 119.614 120.400 -0.095 0.000 2.347 285 D HA -0.024 4.616 4.640 -0.000 0.000 0.215 285 D C 0.097 176.365 176.300 -0.054 0.000 0.976 285 D CA 0.935 54.897 54.000 -0.064 0.000 0.884 285 D CB -0.791 39.979 40.800 -0.051 0.000 0.915 285 D HN 0.206 nan 8.370 nan 0.000 0.526 286 T N 0.132 114.628 114.554 -0.096 0.000 2.744 286 T HA 0.350 4.700 4.350 -0.000 0.000 0.291 286 T C 0.674 175.287 174.700 -0.145 0.000 0.957 286 T CA -0.526 61.544 62.100 -0.050 0.000 1.002 286 T CB 1.683 70.507 68.868 -0.072 0.000 0.919 286 T HN -0.088 nan 8.240 nan 0.000 0.468 287 S N 1.971 117.613 115.700 -0.097 0.000 2.506 287 S HA 0.252 4.722 4.470 -0.000 0.000 0.219 287 S C -0.393 173.889 174.600 -0.531 0.000 1.031 287 S CA 0.082 58.027 58.200 -0.425 0.000 0.911 287 S CB 0.236 63.168 63.200 -0.447 0.000 0.812 287 S HN 0.699 nan 8.310 nan 0.000 0.497 288 Y N -0.332 120.197 120.300 0.382 0.000 2.553 288 Y HA 0.582 5.132 4.550 -0.000 0.000 0.347 288 Y C -0.555 175.682 175.900 0.561 0.000 1.019 288 Y CA -1.323 57.078 58.100 0.500 0.000 1.032 288 Y CB 1.266 39.908 38.460 0.303 0.000 1.284 288 Y HN -0.081 nan 8.280 nan 0.000 0.466 289 C N 3.140 122.777 119.300 0.560 0.000 2.535 289 C HA 0.697 5.157 4.460 -0.000 0.000 0.319 289 C C -0.586 174.475 174.990 0.119 0.000 1.171 289 C CA -0.986 58.235 59.018 0.338 0.000 1.394 289 C CB 0.551 28.488 27.740 0.328 0.000 1.990 289 C HN 0.663 nan 8.230 nan 0.000 0.466 290 I N 2.948 123.561 120.570 0.071 0.000 2.439 290 I HA 0.456 4.626 4.170 -0.000 0.000 0.283 290 I C -0.178 175.864 176.117 -0.124 0.000 1.023 290 I CA -0.337 60.948 61.300 -0.025 0.000 1.100 290 I CB 0.962 39.036 38.000 0.123 0.000 1.238 290 I HN 0.551 nan 8.210 nan 0.000 0.445 291 R N 7.054 127.449 120.500 -0.175 0.000 2.310 291 R HA 0.671 5.010 4.340 -0.000 0.000 0.324 291 R C -1.030 175.140 176.300 -0.217 0.000 0.955 291 R CA -0.661 55.332 56.100 -0.180 0.000 0.830 291 R CB 2.047 32.261 30.300 -0.144 0.000 1.154 291 R HN 0.538 nan 8.270 nan 0.000 0.458 292 I N 2.282 122.728 120.570 -0.207 0.000 2.382 292 I HA 0.249 4.419 4.170 -0.000 0.000 0.286 292 I C -0.252 175.623 176.117 -0.403 0.000 1.002 292 I CA -0.477 60.581 61.300 -0.405 0.000 1.135 292 I CB 2.255 39.971 38.000 -0.473 0.000 1.288 292 I HN 0.406 nan 8.210 nan 0.000 0.448 293 T N 5.167 119.446 114.554 -0.458 0.000 2.770 293 T HA 0.355 4.705 4.350 -0.000 0.000 0.283 293 T C -0.641 173.768 174.700 -0.484 0.000 0.988 293 T CA -0.428 61.486 62.100 -0.311 0.000 0.957 293 T CB 0.746 69.499 68.868 -0.191 0.000 0.930 293 T HN 0.333 nan 8.240 nan 0.000 0.443 294 W N 2.979 123.996 121.300 -0.472 0.000 2.438 294 W HA 0.564 5.224 4.660 -0.000 0.000 0.324 294 W C 0.515 176.673 176.519 -0.602 0.000 1.119 294 W CA -0.689 56.313 57.345 -0.571 0.000 1.221 294 W CB 1.380 30.310 29.460 -0.883 0.000 1.253 294 W HN 0.718 nan 8.180 nan 0.000 0.555 295 S N 2.184 117.821 115.700 -0.104 0.000 2.547 295 S HA 0.714 5.184 4.470 -0.000 0.000 0.270 295 S C -1.618 173.058 174.600 0.126 0.000 1.150 295 S CA -0.944 57.164 58.200 -0.152 0.000 0.850 295 S CB 1.665 64.764 63.200 -0.168 0.000 1.118 295 S HN 0.531 nan 8.310 nan 0.000 0.461 296 W N 0.715 122.036 121.300 0.036 0.000 3.167 296 W HA 0.815 5.475 4.660 -0.000 0.000 0.324 296 W C -1.611 174.952 176.519 0.074 0.000 1.230 296 W CA -0.721 56.668 57.345 0.074 0.000 1.184 296 W CB 1.155 30.763 29.460 0.247 0.000 1.414 296 W HN 0.718 nan 8.180 nan 0.000 0.551 297 N N 2.066 120.936 118.700 0.282 0.000 2.640 297 N HA 0.397 5.137 4.740 -0.000 0.000 0.262 297 N C -1.295 174.336 175.510 0.202 0.000 1.174 297 N CA -0.075 53.083 53.050 0.179 0.000 0.791 297 N CB 1.264 39.785 38.487 0.056 0.000 1.279 297 N HN 0.674 nan 8.380 nan 0.000 0.535 298 T N -2.065 112.667 114.554 0.297 0.000 2.907 298 T HA 0.579 4.928 4.350 -0.000 0.000 0.290 298 T C 1.285 176.097 174.700 0.186 0.000 1.066 298 T CA -0.444 61.791 62.100 0.225 0.000 1.012 298 T CB 1.317 70.360 68.868 0.291 0.000 1.184 298 T HN 0.124 nan 8.240 nan 0.000 0.522 299 G N -0.048 108.831 108.800 0.132 0.000 2.408 299 G HA2 0.111 4.071 3.960 -0.000 0.000 0.217 299 G HA3 0.111 4.071 3.960 -0.000 0.000 0.217 299 G C 0.006 174.974 174.900 0.113 0.000 1.150 299 G CA 0.504 45.665 45.100 0.102 0.000 0.776 299 G HN 0.784 nan 8.290 nan 0.000 0.542 300 D N -0.387 120.100 120.400 0.144 0.000 2.575 300 D HA 0.561 5.200 4.640 -0.000 0.000 0.236 300 D C -0.055 176.334 176.300 0.148 0.000 1.075 300 D CA -0.360 53.712 54.000 0.120 0.000 0.860 300 D CB 2.036 42.891 40.800 0.091 0.000 1.475 300 D HN 0.183 nan 8.370 nan 0.000 0.474 301 A N 2.127 124.980 122.820 0.056 0.000 2.425 301 A HA 0.353 4.673 4.320 -0.000 0.000 0.242 301 A C -1.400 175.998 177.584 -0.311 0.000 1.077 301 A CA -0.721 51.282 52.037 -0.057 0.000 0.781 301 A CB 0.061 19.029 19.000 -0.053 0.000 1.020 301 A HN 0.320 nan 8.150 nan 0.000 0.494 302 P HA -0.097 nan 4.420 nan 0.000 0.216 302 P C 0.196 177.275 177.300 -0.369 0.000 1.150 302 P CA 1.447 63.949 63.100 -0.997 0.000 0.843 302 P CB 0.221 30.999 31.700 -1.537 0.000 0.787 303 E N -2.005 118.015 120.200 -0.300 0.000 2.445 303 E HA 0.561 4.911 4.350 -0.000 0.000 0.273 303 E C 0.004 176.523 176.600 -0.136 0.000 0.961 303 E CA -0.783 55.523 56.400 -0.156 0.000 0.807 303 E CB 1.464 31.084 29.700 -0.133 0.000 1.362 303 E HN -0.100 nan 8.360 nan 0.000 0.453 304 G N -0.286 108.456 108.800 -0.096 0.000 2.552 304 G HA2 0.217 4.177 3.960 -0.000 0.000 0.324 304 G HA3 0.217 4.177 3.960 -0.000 0.000 0.324 304 G C 0.458 175.301 174.900 -0.094 0.000 1.217 304 G CA -0.199 44.844 45.100 -0.095 0.000 0.989 304 G HN 0.331 nan 8.290 nan 0.000 0.490 305 Q N -0.962 118.781 119.800 -0.095 0.000 2.096 305 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 305 Q C 2.759 178.726 176.000 -0.055 0.000 0.982 305 Q CA 2.182 57.936 55.803 -0.081 0.000 0.850 305 Q CB -0.256 28.438 28.738 -0.075 0.000 0.901 305 Q HN 0.738 nan 8.270 nan 0.000 0.422 306 T N -2.036 112.491 114.554 -0.045 0.000 2.951 306 T HA -0.046 4.303 4.350 -0.000 0.000 0.268 306 T C 1.954 176.637 174.700 -0.028 0.000 1.073 306 T CA 1.127 63.208 62.100 -0.032 0.000 1.134 306 T CB -0.085 68.768 68.868 -0.026 0.000 0.884 306 T HN 0.273 nan 8.240 nan 0.000 0.479 307 S N 0.939 116.618 115.700 -0.034 0.000 2.503 307 S HA 0.574 5.044 4.470 -0.000 0.000 0.215 307 S C 1.099 175.685 174.600 -0.023 0.000 1.003 307 S CA -0.174 58.010 58.200 -0.028 0.000 0.910 307 S CB -0.281 62.902 63.200 -0.029 0.000 0.790 307 S HN 0.718 nan 8.310 nan 0.000 0.514 308 A N 2.154 124.953 122.820 -0.035 0.000 2.488 308 A HA 0.532 4.852 4.320 -0.000 0.000 0.249 308 A C 1.164 178.742 177.584 -0.011 0.000 1.083 308 A CA 0.310 52.328 52.037 -0.032 0.000 0.768 308 A CB 0.149 19.109 19.000 -0.067 0.000 1.017 308 A HN 0.596 nan 8.150 nan 0.000 0.496 309 T N -0.748 113.815 114.554 0.015 0.000 3.426 309 T HA 0.360 4.710 4.350 -0.000 0.000 0.195 309 T C 0.412 175.131 174.700 0.032 0.000 0.963 309 T CA 0.746 62.857 62.100 0.019 0.000 1.154 309 T CB 0.096 68.974 68.868 0.017 0.000 1.377 309 T HN 0.550 nan 8.240 nan 0.000 0.342 310 T N 3.014 117.607 114.554 0.065 0.000 2.841 310 T HA 0.625 4.974 4.350 -0.000 0.000 0.285 310 T C -1.296 173.486 174.700 0.137 0.000 0.991 310 T CA -0.569 61.580 62.100 0.081 0.000 0.966 310 T CB 1.848 70.763 68.868 0.079 0.000 0.962 310 T HN 0.430 nan 8.240 nan 0.000 0.438 311 L N 5.508 126.771 121.223 0.067 0.000 2.407 311 L HA 0.466 4.806 4.340 -0.000 0.000 0.282 311 L C -0.890 176.085 176.870 0.175 0.000 1.110 311 L CA 0.124 54.979 54.840 0.026 0.000 0.863 311 L CB -0.463 41.425 42.059 -0.285 0.000 1.207 311 L HN 0.445 nan 8.230 nan 0.000 0.454 312 V N 4.123 124.214 119.914 0.295 0.000 2.487 312 V HA 0.534 4.654 4.120 -0.000 0.000 0.298 312 V C 0.239 176.511 176.094 0.296 0.000 1.028 312 V CA -0.473 61.980 62.300 0.254 0.000 0.860 312 V CB 2.009 33.941 31.823 0.181 0.000 0.991 312 V HN 0.830 nan 8.190 nan 0.000 0.427 313 T N 0.992 115.704 114.554 0.264 0.000 2.875 313 T HA 0.561 4.911 4.350 -0.000 0.000 0.284 313 T C 0.268 175.107 174.700 0.231 0.000 0.995 313 T CA -0.446 61.822 62.100 0.281 0.000 1.060 313 T CB 1.467 70.490 68.868 0.259 0.000 0.967 313 T HN 0.826 nan 8.240 nan 0.000 0.476 314 S N 2.443 118.262 115.700 0.199 0.000 2.585 314 S HA 0.363 4.833 4.470 -0.000 0.000 0.273 314 S C -2.646 172.007 174.600 0.087 0.000 1.339 314 S CA -1.149 57.097 58.200 0.078 0.000 1.028 314 S CB -0.450 62.833 63.200 0.139 0.000 0.906 314 S HN 0.604 nan 8.310 nan 0.000 0.528 315 P HA 0.183 nan 4.420 nan 0.000 0.265 315 P C -1.001 176.370 177.300 0.117 0.000 1.193 315 P CA 0.026 63.013 63.100 -0.190 0.000 0.765 315 P CB 0.040 31.460 31.700 -0.466 0.000 0.823 316 F N 3.338 123.304 119.950 0.028 0.000 2.444 316 F HA 0.459 4.986 4.527 -0.000 0.000 0.342 316 F C -0.500 175.372 175.800 0.120 0.000 1.121 316 F CA -0.289 57.785 58.000 0.123 0.000 0.997 316 F CB 1.115 40.223 39.000 0.180 0.000 1.130 316 F HN 0.076 nan 8.300 nan 0.000 0.454 317 T N 8.027 122.254 114.554 -0.546 0.000 2.779 317 T HA 0.590 4.940 4.350 -0.000 0.000 0.280 317 T C -0.876 173.274 174.700 -0.917 0.000 0.987 317 T CA -0.223 61.543 62.100 -0.556 0.000 0.966 317 T CB 0.528 69.257 68.868 -0.233 0.000 0.933 317 T HN 0.462 nan 8.240 nan 0.000 0.442 318 F N 0.717 120.086 119.950 -0.967 0.000 2.640 318 F HA 0.869 5.396 4.527 -0.000 0.000 0.324 318 F C -1.681 173.684 175.800 -0.725 0.000 1.077 318 F CA -1.731 55.842 58.000 -0.712 0.000 0.965 318 F CB 1.281 40.071 39.000 -0.350 0.000 1.351 318 F HN 0.408 nan 8.300 nan 0.000 0.487 319 Y N 0.436 120.768 120.300 0.053 0.000 2.499 319 Y HA 0.634 5.184 4.550 -0.000 0.000 0.347 319 Y C -1.077 174.910 175.900 0.145 0.000 0.987 319 Y CA -1.282 56.778 58.100 -0.068 0.000 1.044 319 Y CB 1.991 40.432 38.460 -0.032 0.000 1.245 319 Y HN 0.702 nan 8.280 nan 0.000 0.461 320 Y N -0.896 119.511 120.300 0.178 0.000 2.581 320 Y HA 0.694 5.244 4.550 -0.000 0.000 0.337 320 Y C -1.371 174.673 175.900 0.241 0.000 1.108 320 Y CA -2.211 56.023 58.100 0.223 0.000 1.033 320 Y CB 0.750 39.221 38.460 0.020 0.000 1.318 320 Y HN 0.516 nan 8.280 nan 0.000 0.459 321 I N 5.043 125.973 120.570 0.600 0.000 2.533 321 I HA 0.204 4.374 4.170 -0.000 0.000 0.284 321 I C 0.537 176.905 176.117 0.418 0.000 1.109 321 I CA -0.177 61.328 61.300 0.342 0.000 1.412 321 I CB 0.446 38.545 38.000 0.165 0.000 1.396 321 I HN 0.722 nan 8.210 nan 0.000 0.543 322 R N 4.870 125.494 120.500 0.207 0.000 2.500 322 R HA 0.399 4.738 4.340 -0.000 0.000 0.277 322 R C -0.292 176.072 176.300 0.106 0.000 1.026 322 R CA -0.776 55.435 56.100 0.184 0.000 1.058 322 R CB 1.126 31.435 30.300 0.014 0.000 1.078 322 R HN 0.456 nan 8.270 nan 0.000 0.509 323 E N 1.159 121.406 120.200 0.079 0.000 2.408 323 E HA -0.000 4.350 4.350 -0.000 0.000 0.259 323 E C -0.757 175.846 176.600 0.004 0.000 1.110 323 E CA 0.108 56.538 56.400 0.050 0.000 0.929 323 E CB 0.658 30.350 29.700 -0.014 0.000 0.971 323 E HN 0.480 nan 8.360 nan 0.000 0.438 324 D N 1.983 122.398 120.400 0.025 0.000 2.340 324 D HA 0.148 4.788 4.640 -0.000 0.000 0.251 324 D C -0.320 175.986 176.300 0.009 0.000 1.080 324 D CA -0.330 53.673 54.000 0.004 0.000 0.971 324 D CB 0.655 41.464 40.800 0.015 0.000 1.137 324 D HN 0.448 nan 8.370 nan 0.000 0.475 325 D N 0.000 120.398 120.400 -0.004 0.000 6.856 325 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 325 D CA 0.000 54.005 54.000 0.008 0.000 0.868 325 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 325 D HN 0.000 nan 8.370 nan 0.000 0.683