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 3cnc_1_B DATA FIRST_RESID 158 DATA SEQUENCE IENNTLWTGA KPSANCVIKE GEDSPDCKLT LVLVKNGGLI NGYITLMGAS DATA SEQUENCE EYTNTLFKNN QVTIDVNLAF DNTGQIITYL SSLKSNLNFK DNQNMATGTI DATA SEQUENCE TSAKGFMPST TAYPFITYAT ETLNEDYIYG ECYYKSTNGT LFPLKVTVTL DATA SEQUENCE NRRMLASGMA YAMNFSWSLN AEEAPETTEV TLITSPFFFS YIREDD 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 158 I HA 0.000 nan 4.170 nan 0.000 0.288 158 I C 0.000 176.094 176.117 -0.039 0.000 1.063 158 I CA 0.000 61.315 61.300 0.025 0.000 1.566 158 I CB 0.000 38.045 38.000 0.076 0.000 1.214 159 E N 4.449 124.597 120.200 -0.087 0.000 2.141 159 E HA 0.236 4.587 4.350 0.001 0.000 0.259 159 E C 0.024 176.450 176.600 -0.290 0.000 0.883 159 E CA -0.374 55.922 56.400 -0.174 0.000 0.744 159 E CB 0.941 30.531 29.700 -0.183 0.000 1.150 159 E HN 0.673 nan 8.360 nan 0.000 0.420 160 N N 2.294 120.716 118.700 -0.463 0.000 2.383 160 N HA -0.089 4.651 4.740 0.001 0.000 0.192 160 N C 0.709 175.940 175.510 -0.465 0.000 1.141 160 N CA -0.080 52.344 53.050 -1.043 0.000 0.851 160 N CB 0.108 37.805 38.487 -1.316 0.000 0.976 160 N HN 0.250 nan 8.380 nan 0.000 0.465 161 N N 0.073 118.650 118.700 -0.205 0.000 2.336 161 N HA -0.018 4.723 4.740 0.001 0.000 0.189 161 N C -0.747 174.855 175.510 0.154 0.000 1.113 161 N CA 0.119 53.136 53.050 -0.055 0.000 0.858 161 N CB 0.302 38.704 38.487 -0.141 0.000 0.970 161 N HN -0.042 nan 8.380 nan 0.000 0.471 162 T N 1.308 115.890 114.554 0.047 0.000 2.848 162 T HA 0.454 4.804 4.350 0.001 0.000 0.285 162 T C -1.303 173.243 174.700 -0.256 0.000 0.995 162 T CA -0.594 61.453 62.100 -0.088 0.000 0.970 162 T CB 1.953 70.568 68.868 -0.421 0.000 0.976 162 T HN 0.068 nan 8.240 nan 0.000 0.441 163 L N 5.918 126.927 121.223 -0.357 0.000 2.343 163 L HA 0.871 5.211 4.340 0.001 0.000 0.278 163 L C -1.555 175.315 176.870 -0.000 0.000 0.996 163 L CA -0.190 54.413 54.840 -0.395 0.000 0.831 163 L CB 0.706 42.164 42.059 -1.002 0.000 1.232 163 L HN 0.802 nan 8.230 nan 0.000 0.413 164 W N 2.380 123.661 121.300 -0.033 0.000 2.940 164 W HA 0.569 5.230 4.660 0.001 0.000 0.394 164 W C 0.111 176.643 176.519 0.021 0.000 1.155 164 W CA -0.420 56.935 57.345 0.016 0.000 1.165 164 W CB 0.130 29.601 29.460 0.019 0.000 1.492 164 W HN 0.453 nan 8.180 nan 0.000 0.593 165 T N -0.949 113.698 114.554 0.155 0.000 3.081 165 T HA 0.477 4.827 4.350 0.001 0.000 0.250 165 T C 0.868 175.339 174.700 -0.381 0.000 1.100 165 T CA 0.713 62.780 62.100 -0.055 0.000 1.038 165 T CB -0.676 68.176 68.868 -0.027 0.000 0.962 165 T HN 2.006 nan 8.240 nan 0.000 0.516 166 G N 0.922 109.069 108.800 -1.088 0.000 2.690 166 G HA2 0.347 4.308 3.960 0.001 0.000 0.686 166 G HA3 0.347 4.308 3.960 0.001 0.000 0.686 166 G C -0.194 174.063 174.900 -1.071 0.000 1.277 166 G CA -0.685 43.467 45.100 -1.580 0.000 0.799 166 G HN 0.990 nan 8.290 nan 0.000 0.613 167 A N 1.348 123.555 122.820 -1.022 0.000 2.386 167 A HA 0.683 5.004 4.320 0.001 0.000 0.248 167 A C 1.192 178.601 177.584 -0.292 0.000 1.082 167 A CA 0.782 52.517 52.037 -0.504 0.000 0.789 167 A CB 0.202 18.992 19.000 -0.350 0.000 1.025 167 A HN 1.766 nan 8.150 nan 0.000 0.490 168 K N 0.154 120.454 120.400 -0.167 0.000 4.116 168 K HA -0.131 4.190 4.320 0.001 0.000 0.277 168 K C -2.212 174.315 176.600 -0.121 0.000 0.835 168 K CA 0.881 57.105 56.287 -0.106 0.000 0.740 168 K CB -1.707 30.748 32.500 -0.075 0.000 1.714 168 K HN 0.742 nan 8.250 nan 0.000 0.433 169 P HA 0.199 nan 4.420 nan 0.000 0.278 169 P C -0.160 177.095 177.300 -0.076 0.000 1.266 169 P CA -0.533 62.497 63.100 -0.117 0.000 0.807 169 P CB 0.811 32.435 31.700 -0.127 0.000 1.094 170 S N -0.299 115.361 115.700 -0.065 0.000 2.614 170 S HA 0.413 4.884 4.470 0.001 0.000 0.265 170 S C 0.357 174.930 174.600 -0.045 0.000 1.303 170 S CA -0.477 57.693 58.200 -0.049 0.000 1.000 170 S CB 0.165 63.339 63.200 -0.042 0.000 0.935 170 S HN 0.697 nan 8.310 nan 0.000 0.551 171 A N 2.109 124.905 122.820 -0.040 0.000 2.583 171 A HA 0.097 4.418 4.320 0.001 0.000 0.249 171 A C 0.894 178.457 177.584 -0.035 0.000 1.035 171 A CA 0.137 52.151 52.037 -0.038 0.000 0.777 171 A CB -0.537 18.442 19.000 -0.035 0.000 0.942 171 A HN 0.882 nan 8.150 nan 0.000 0.516 172 N N 0.371 119.051 118.700 -0.033 0.000 1.986 172 N HA 0.105 4.846 4.740 0.001 0.000 0.227 172 N C -0.516 174.981 175.510 -0.021 0.000 1.387 172 N CA 0.317 53.351 53.050 -0.026 0.000 0.810 172 N CB -0.300 38.172 38.487 -0.026 0.000 1.140 172 N HN 0.527 nan 8.380 nan 0.000 0.504 173 C N 0.736 120.021 119.300 -0.025 0.000 2.712 173 C HA 0.798 5.258 4.460 0.001 0.000 0.308 173 C C -0.949 174.025 174.990 -0.027 0.000 1.201 173 C CA -0.350 58.657 59.018 -0.019 0.000 1.554 173 C CB 1.307 29.039 27.740 -0.013 0.000 2.117 173 C HN 0.105 nan 8.230 nan 0.000 0.480 174 V N 6.794 126.695 119.914 -0.022 0.000 2.334 174 V HA 0.400 4.521 4.120 0.001 0.000 0.281 174 V C 0.184 176.265 176.094 -0.022 0.000 1.016 174 V CA -0.086 62.193 62.300 -0.036 0.000 0.832 174 V CB 1.184 32.981 31.823 -0.043 0.000 0.999 174 V HN 0.797 nan 8.190 nan 0.000 0.439 175 I N 3.191 123.748 120.570 -0.022 0.000 3.968 175 I HA 0.214 4.385 4.170 0.001 0.000 0.328 175 I C 1.120 177.247 176.117 0.018 0.000 1.290 175 I CA 0.587 61.903 61.300 0.027 0.000 1.163 175 I CB 0.008 38.040 38.000 0.054 0.000 1.024 175 I HN 0.479 nan 8.210 nan 0.000 0.413 176 K N 1.681 121.986 120.400 -0.159 0.000 2.143 176 K HA 0.167 4.487 4.320 0.001 0.000 0.272 176 K C -0.041 176.443 176.600 -0.193 0.000 1.001 176 K CA -0.518 55.541 56.287 -0.380 0.000 0.915 176 K CB 0.754 32.740 32.500 -0.857 0.000 1.047 176 K HN -0.072 nan 8.250 nan 0.000 0.458 177 E N 1.896 122.019 120.200 -0.129 0.000 2.493 177 E HA -0.033 4.317 4.350 0.001 0.000 0.255 177 E C 0.745 177.300 176.600 -0.075 0.000 0.999 177 E CA 1.187 57.550 56.400 -0.060 0.000 0.934 177 E CB 0.626 30.316 29.700 -0.016 0.000 0.940 177 E HN 0.976 nan 8.360 nan 0.000 0.473 178 G N 3.493 112.264 108.800 -0.048 0.000 2.189 178 G HA2 -0.267 3.694 3.960 0.001 0.000 0.267 178 G HA3 -0.267 3.694 3.960 0.001 0.000 0.267 178 G C 0.401 175.268 174.900 -0.055 0.000 0.975 178 G CA 0.345 45.421 45.100 -0.041 0.000 0.644 178 G HN 0.465 nan 8.290 nan 0.000 0.537 179 E N 0.166 120.315 120.200 -0.085 0.000 2.371 179 E HA 0.411 4.761 4.350 0.001 0.000 0.257 179 E C 0.534 177.099 176.600 -0.058 0.000 1.134 179 E CA -0.267 56.079 56.400 -0.090 0.000 0.919 179 E CB 0.601 30.215 29.700 -0.143 0.000 1.025 179 E HN 0.273 nan 8.360 nan 0.000 0.438 180 D N -0.791 119.579 120.400 -0.050 0.000 2.486 180 D HA -0.010 4.630 4.640 0.001 0.000 0.243 180 D C -0.218 176.061 176.300 -0.034 0.000 1.146 180 D CA 0.198 54.179 54.000 -0.032 0.000 0.821 180 D CB 0.491 41.279 40.800 -0.020 0.000 1.201 180 D HN 0.258 nan 8.370 nan 0.000 0.525 181 S N 1.790 117.463 115.700 -0.046 0.000 2.411 181 S HA 0.490 4.960 4.470 0.001 0.000 0.294 181 S C -2.688 171.884 174.600 -0.047 0.000 1.115 181 S CA -1.311 56.864 58.200 -0.042 0.000 1.071 181 S CB 1.443 64.617 63.200 -0.043 0.000 0.967 181 S HN -0.239 nan 8.310 nan 0.000 0.488 182 P HA -0.004 nan 4.420 nan 0.000 0.255 182 P C -0.030 177.245 177.300 -0.041 0.000 1.161 182 P CA 0.483 63.560 63.100 -0.038 0.000 0.768 182 P CB 0.173 31.854 31.700 -0.031 0.000 0.746 183 D N 2.459 122.832 120.400 -0.045 0.000 2.593 183 D HA 0.130 4.771 4.640 0.001 0.000 0.241 183 D C -0.166 176.114 176.300 -0.033 0.000 1.257 183 D CA -0.451 53.527 54.000 -0.036 0.000 0.828 183 D CB -0.620 40.154 40.800 -0.042 0.000 1.049 183 D HN 0.355 nan 8.370 nan 0.000 0.490 184 C N -1.283 117.990 119.300 -0.045 0.000 3.253 184 C HA 0.606 5.066 4.460 0.001 0.000 0.342 184 C C -1.757 173.197 174.990 -0.060 0.000 1.306 184 C CA -1.177 57.803 59.018 -0.063 0.000 1.207 184 C CB 1.013 28.701 27.740 -0.086 0.000 1.479 184 C HN 0.041 nan 8.230 nan 0.000 0.469 185 K N 1.292 121.650 120.400 -0.069 0.000 2.293 185 K HA 0.650 4.970 4.320 0.001 0.000 0.267 185 K C -1.072 175.493 176.600 -0.058 0.000 1.010 185 K CA -0.419 55.834 56.287 -0.057 0.000 0.875 185 K CB 1.717 34.186 32.500 -0.052 0.000 1.106 185 K HN 0.616 nan 8.250 nan 0.000 0.450 186 L N 2.720 123.921 121.223 -0.037 0.000 2.276 186 L HA 0.311 4.651 4.340 0.001 0.000 0.286 186 L C -0.894 175.987 176.870 0.019 0.000 1.024 186 L CA 0.212 55.044 54.840 -0.013 0.000 0.826 186 L CB 1.443 43.506 42.059 0.008 0.000 1.211 186 L HN 0.495 nan 8.230 nan 0.000 0.422 187 T N 6.666 121.254 114.554 0.057 0.000 2.743 187 T HA 0.581 4.931 4.350 0.001 0.000 0.292 187 T C -0.776 174.051 174.700 0.211 0.000 0.972 187 T CA -0.106 62.059 62.100 0.108 0.000 0.967 187 T CB 0.682 69.644 68.868 0.156 0.000 0.926 187 T HN 0.495 nan 8.240 nan 0.000 0.459 188 L N 5.188 126.537 121.223 0.209 0.000 2.439 188 L HA 0.707 5.047 4.340 0.001 0.000 0.270 188 L C -1.342 175.729 176.870 0.336 0.000 0.972 188 L CA -0.592 54.418 54.840 0.284 0.000 0.836 188 L CB 1.691 43.885 42.059 0.224 0.000 1.255 188 L HN 0.429 nan 8.230 nan 0.000 0.404 189 V N 5.920 126.060 119.914 0.376 0.000 2.540 189 V HA 0.569 4.690 4.120 0.001 0.000 0.302 189 V C -0.423 175.812 176.094 0.235 0.000 1.035 189 V CA -0.577 61.923 62.300 0.333 0.000 0.873 189 V CB 1.711 33.702 31.823 0.281 0.000 0.992 189 V HN 0.601 nan 8.190 nan 0.000 0.428 190 L N 5.027 126.362 121.223 0.187 0.000 2.372 190 L HA 0.702 5.042 4.340 0.001 0.000 0.274 190 L C -0.907 176.089 176.870 0.211 0.000 0.988 190 L CA -0.666 54.283 54.840 0.183 0.000 0.833 190 L CB 2.050 44.277 42.059 0.281 0.000 1.236 190 L HN 0.386 nan 8.230 nan 0.000 0.410 191 V N 2.565 122.540 119.914 0.102 0.000 2.495 191 V HA 0.336 4.456 4.120 0.001 0.000 0.298 191 V C 0.055 176.120 176.094 -0.049 0.000 1.031 191 V CA -1.004 61.340 62.300 0.073 0.000 0.871 191 V CB 2.036 33.837 31.823 -0.037 0.000 0.988 191 V HN 0.617 nan 8.190 nan 0.000 0.432 192 K N 3.322 123.636 120.400 -0.143 0.000 2.378 192 K HA 0.240 4.560 4.320 0.001 0.000 0.288 192 K C -0.244 176.233 176.600 -0.206 0.000 1.057 192 K CA 0.014 56.116 56.287 -0.308 0.000 0.971 192 K CB 0.228 32.430 32.500 -0.497 0.000 0.975 192 K HN 0.590 nan 8.250 nan 0.000 0.475 193 N N 2.713 121.301 118.700 -0.187 0.000 2.727 193 N HA 0.205 4.945 4.740 0.001 0.000 0.252 193 N C -0.046 175.386 175.510 -0.130 0.000 1.283 193 N CA 0.640 53.603 53.050 -0.144 0.000 0.782 193 N CB 0.759 39.166 38.487 -0.133 0.000 1.199 193 N HN 0.779 nan 8.380 nan 0.000 0.520 194 G N 1.823 110.548 108.800 -0.125 0.000 2.550 194 G HA2 -0.299 3.661 3.960 0.001 0.000 0.277 194 G HA3 -0.299 3.661 3.960 0.001 0.000 0.277 194 G C 0.898 175.734 174.900 -0.106 0.000 1.190 194 G CA 0.050 45.088 45.100 -0.103 0.000 0.971 194 G HN 0.767 nan 8.290 nan 0.000 0.559 195 G N -0.081 108.671 108.800 -0.080 0.000 2.848 195 G HA2 0.440 4.400 3.960 0.001 0.000 0.208 195 G HA3 0.440 4.400 3.960 0.001 0.000 0.208 195 G C 0.757 175.617 174.900 -0.067 0.000 1.152 195 G CA 1.059 46.119 45.100 -0.066 0.000 0.789 195 G HN 0.659 nan 8.290 nan 0.000 0.531 196 L N -0.093 121.070 121.223 -0.100 0.000 2.298 196 L HA 0.580 4.920 4.340 0.001 0.000 0.268 196 L C -0.518 176.212 176.870 -0.234 0.000 1.010 196 L CA -1.228 53.531 54.840 -0.135 0.000 0.812 196 L CB 1.927 43.917 42.059 -0.115 0.000 1.331 196 L HN -0.154 nan 8.230 nan 0.000 0.450 197 I N 1.268 121.601 120.570 -0.396 0.000 2.466 197 I HA 0.274 4.444 4.170 0.001 0.000 0.289 197 I C -0.616 175.222 176.117 -0.465 0.000 1.026 197 I CA -0.369 60.641 61.300 -0.482 0.000 1.078 197 I CB 1.633 39.129 38.000 -0.839 0.000 1.249 197 I HN 0.635 nan 8.210 nan 0.000 0.429 198 N N 3.826 122.345 118.700 -0.301 0.000 2.422 198 N HA 0.557 5.297 4.740 0.001 0.000 0.266 198 N C 0.082 175.398 175.510 -0.324 0.000 1.007 198 N CA -0.261 52.620 53.050 -0.282 0.000 0.941 198 N CB 1.871 40.252 38.487 -0.176 0.000 1.115 198 N HN 0.788 nan 8.380 nan 0.000 0.492 199 G N 1.305 109.739 108.800 -0.610 0.000 2.432 199 G HA2 0.448 4.409 3.960 0.001 0.000 0.331 199 G HA3 0.448 4.409 3.960 0.001 0.000 0.331 199 G C -1.898 172.772 174.900 -0.382 0.000 1.170 199 G CA -0.297 44.336 45.100 -0.778 0.000 0.943 199 G HN 0.562 nan 8.290 nan 0.000 0.483 200 Y N 1.093 121.337 120.300 -0.092 0.000 2.433 200 Y HA 0.715 5.266 4.550 0.001 0.000 0.337 200 Y C -1.238 174.820 175.900 0.262 0.000 1.026 200 Y CA -1.146 57.062 58.100 0.180 0.000 1.037 200 Y CB 1.911 40.503 38.460 0.219 0.000 1.245 200 Y HN 0.583 nan 8.280 nan 0.000 0.443 201 I N 5.507 126.148 120.570 0.119 0.000 2.692 201 I HA 0.558 4.729 4.170 0.001 0.000 0.293 201 I C -1.672 174.489 176.117 0.075 0.000 1.200 201 I CA -0.141 61.277 61.300 0.197 0.000 1.036 201 I CB 2.351 40.436 38.000 0.141 0.000 1.258 201 I HN 0.763 nan 8.210 nan 0.000 0.421 202 T N 6.953 121.595 114.554 0.146 0.000 2.894 202 T HA 0.620 4.970 4.350 0.001 0.000 0.309 202 T C -1.735 172.964 174.700 -0.001 0.000 1.208 202 T CA -0.450 61.701 62.100 0.085 0.000 1.016 202 T CB 1.429 70.355 68.868 0.097 0.000 1.192 202 T HN 0.463 nan 8.240 nan 0.000 0.491 203 L N 3.554 124.689 121.223 -0.147 0.000 2.381 203 L HA 0.731 5.072 4.340 0.001 0.000 0.268 203 L C -0.624 176.135 176.870 -0.185 0.000 0.997 203 L CA -0.907 53.780 54.840 -0.255 0.000 0.818 203 L CB 2.161 43.869 42.059 -0.585 0.000 1.310 203 L HN 0.623 nan 8.230 nan 0.000 0.416 204 M N 1.773 121.284 119.600 -0.149 0.000 2.267 204 M HA 0.496 4.976 4.480 0.001 0.000 0.289 204 M C -0.206 176.020 176.300 -0.124 0.000 1.043 204 M CA -0.446 54.787 55.300 -0.112 0.000 0.928 204 M CB 1.930 34.495 32.600 -0.059 0.000 1.613 204 M HN 0.636 nan 8.290 nan 0.000 0.450 205 G N 2.640 111.355 108.800 -0.141 0.000 2.432 205 G HA2 0.484 4.444 3.960 0.001 0.000 0.239 205 G HA3 0.484 4.444 3.960 0.001 0.000 0.239 205 G C -0.016 174.834 174.900 -0.082 0.000 1.291 205 G CA 0.134 45.155 45.100 -0.132 0.000 0.863 205 G HN 0.933 nan 8.290 nan 0.000 0.560 206 A N 1.082 123.864 122.820 -0.064 0.000 2.676 206 A HA 0.658 4.978 4.320 0.001 0.000 0.258 206 A C 0.348 177.914 177.584 -0.030 0.000 0.898 206 A CA 0.456 52.466 52.037 -0.044 0.000 1.087 206 A CB -0.028 18.946 19.000 -0.043 0.000 1.214 206 A HN 1.888 nan 8.150 nan 0.000 0.474 207 S N -1.843 113.843 115.700 -0.024 0.000 2.597 207 S HA 0.343 4.813 4.470 0.001 0.000 0.274 207 S C 0.326 174.929 174.600 0.004 0.000 1.132 207 S CA 0.156 58.356 58.200 -0.000 0.000 0.835 207 S CB 0.909 64.122 63.200 0.022 0.000 1.092 207 S HN 0.249 nan 8.310 nan 0.000 0.457 208 E N 0.194 120.404 120.200 0.016 0.000 2.153 208 E HA -0.187 4.164 4.350 0.001 0.000 0.194 208 E C 1.440 178.044 176.600 0.007 0.000 0.988 208 E CA 1.470 57.872 56.400 0.003 0.000 0.811 208 E CB -0.250 29.457 29.700 0.011 0.000 0.746 208 E HN 0.693 nan 8.360 nan 0.000 0.466 209 Y N 1.517 121.777 120.300 -0.068 0.000 2.049 209 Y HA -0.287 4.263 4.550 0.001 0.000 0.277 209 Y C 2.699 178.535 175.900 -0.106 0.000 1.143 209 Y CA 2.913 60.970 58.100 -0.073 0.000 1.115 209 Y CB -0.845 37.578 38.460 -0.062 0.000 0.975 209 Y HN 0.176 nan 8.280 nan 0.000 0.487 210 T N -1.404 113.158 114.554 0.014 0.000 2.788 210 T HA -0.181 4.170 4.350 0.001 0.000 0.268 210 T C 1.385 175.903 174.700 -0.302 0.000 1.044 210 T CA 1.544 63.546 62.100 -0.163 0.000 1.139 210 T CB -0.583 68.242 68.868 -0.072 0.000 0.867 210 T HN 0.380 nan 8.240 nan 0.000 0.454 211 N N 0.919 119.495 118.700 -0.208 0.000 2.434 211 N HA 0.098 4.838 4.740 0.001 0.000 0.196 211 N C 0.902 176.292 175.510 -0.201 0.000 1.183 211 N CA 0.542 53.466 53.050 -0.210 0.000 0.849 211 N CB 0.150 38.566 38.487 -0.119 0.000 0.992 211 N HN 0.524 nan 8.380 nan 0.000 0.460 212 T N -0.110 114.300 114.554 -0.240 0.000 2.955 212 T HA 0.250 4.600 4.350 0.001 0.000 0.251 212 T C 2.021 176.590 174.700 -0.218 0.000 1.002 212 T CA -0.336 61.648 62.100 -0.194 0.000 0.970 212 T CB 0.678 69.444 68.868 -0.170 0.000 1.091 212 T HN 0.016 nan 8.240 nan 0.000 0.495 213 L N 0.853 121.879 121.223 -0.327 0.000 2.010 213 L HA -0.132 4.209 4.340 0.001 0.000 0.219 213 L C 1.671 178.542 176.870 0.001 0.000 1.077 213 L CA 1.824 56.516 54.840 -0.247 0.000 0.773 213 L CB -0.757 41.101 42.059 -0.335 0.000 0.892 213 L HN 0.336 nan 8.230 nan 0.000 0.436 214 F N 0.156 119.923 119.950 -0.305 0.000 2.733 214 F HA -0.061 4.467 4.527 0.001 0.000 0.301 214 F C 1.648 177.301 175.800 -0.246 0.000 1.240 214 F CA -0.049 57.750 58.000 -0.336 0.000 1.432 214 F CB -0.248 38.427 39.000 -0.541 0.000 1.089 214 F HN 0.137 nan 8.300 nan 0.000 0.533 215 K N 0.115 120.509 120.400 -0.009 0.000 2.387 215 K HA 0.089 4.409 4.320 0.001 0.000 0.198 215 K C 0.051 176.623 176.600 -0.046 0.000 1.022 215 K CA 0.095 56.361 56.287 -0.035 0.000 1.128 215 K CB 0.115 32.590 32.500 -0.041 0.000 0.853 215 K HN 0.219 nan 8.250 nan 0.000 0.523 216 N N 0.700 119.367 118.700 -0.055 0.000 2.362 216 N HA 0.078 4.818 4.740 0.001 0.000 0.299 216 N C 0.153 175.602 175.510 -0.101 0.000 1.170 216 N CA -0.371 52.642 53.050 -0.061 0.000 0.825 216 N CB 1.252 39.710 38.487 -0.048 0.000 1.299 216 N HN 0.159 nan 8.380 nan 0.000 0.502 217 N N -0.692 117.961 118.700 -0.079 0.000 2.422 217 N HA -0.050 4.691 4.740 0.001 0.000 0.181 217 N C -0.487 174.967 175.510 -0.094 0.000 1.080 217 N CA 0.330 53.328 53.050 -0.087 0.000 0.893 217 N CB 0.554 39.019 38.487 -0.036 0.000 0.973 217 N HN 0.415 nan 8.380 nan 0.000 0.456 218 Q N 1.342 121.096 119.800 -0.077 0.000 2.303 218 Q HA 0.477 4.817 4.340 0.001 0.000 0.267 218 Q C -1.667 174.305 176.000 -0.048 0.000 1.011 218 Q CA -0.648 55.118 55.803 -0.062 0.000 0.740 218 Q CB 2.911 31.629 28.738 -0.033 0.000 1.250 218 Q HN 0.012 nan 8.270 nan 0.000 0.458 219 V N 1.042 120.926 119.914 -0.050 0.000 2.925 219 V HA 0.618 4.739 4.120 0.001 0.000 0.311 219 V C -0.493 175.633 176.094 0.053 0.000 1.104 219 V CA -0.691 61.618 62.300 0.014 0.000 0.954 219 V CB 2.483 34.355 31.823 0.083 0.000 1.022 219 V HN 0.691 nan 8.190 nan 0.000 0.427 220 T N 4.555 119.157 114.554 0.080 0.000 2.949 220 T HA 0.616 4.966 4.350 0.001 0.000 0.300 220 T C -0.574 174.210 174.700 0.141 0.000 0.988 220 T CA -0.121 62.043 62.100 0.108 0.000 0.993 220 T CB 0.758 69.669 68.868 0.072 0.000 0.984 220 T HN 0.427 nan 8.240 nan 0.000 0.442 221 I N 3.262 123.960 120.570 0.212 0.000 2.359 221 I HA 0.424 4.594 4.170 0.001 0.000 0.294 221 I C -0.311 175.996 176.117 0.317 0.000 0.987 221 I CA -0.690 60.741 61.300 0.218 0.000 1.225 221 I CB 1.249 39.337 38.000 0.147 0.000 1.366 221 I HN 0.459 nan 8.210 nan 0.000 0.466 222 D N 5.918 126.460 120.400 0.236 0.000 2.498 222 D HA 0.437 5.077 4.640 0.001 0.000 0.247 222 D C -0.898 175.546 176.300 0.240 0.000 1.070 222 D CA -0.225 53.913 54.000 0.231 0.000 0.842 222 D CB 3.122 44.000 40.800 0.130 0.000 1.361 222 D HN 0.053 nan 8.370 nan 0.000 0.484 223 V N 3.297 123.396 119.914 0.307 0.000 2.380 223 V HA 0.243 4.363 4.120 0.001 0.000 0.286 223 V C -0.387 175.844 176.094 0.228 0.000 1.015 223 V CA -0.899 61.573 62.300 0.287 0.000 0.834 223 V CB 1.343 33.429 31.823 0.439 0.000 1.009 223 V HN 0.376 nan 8.190 nan 0.000 0.428 224 N N 4.813 123.585 118.700 0.121 0.000 2.430 224 N HA 0.685 5.425 4.740 0.001 0.000 0.292 224 N C -1.093 174.433 175.510 0.027 0.000 1.051 224 N CA -0.474 52.612 53.050 0.060 0.000 0.917 224 N CB 2.599 41.094 38.487 0.013 0.000 1.164 224 N HN 0.336 nan 8.380 nan 0.000 0.484 225 L N 1.426 122.660 121.223 0.019 0.000 2.376 225 L HA 0.608 4.948 4.340 0.001 0.000 0.275 225 L C -0.245 176.500 176.870 -0.207 0.000 0.987 225 L CA -0.719 54.047 54.840 -0.124 0.000 0.828 225 L CB 1.566 43.662 42.059 0.061 0.000 1.249 225 L HN 0.606 nan 8.230 nan 0.000 0.409 226 A N 3.130 125.698 122.820 -0.420 0.000 2.350 226 A HA 0.950 5.270 4.320 0.001 0.000 0.324 226 A C -1.255 176.051 177.584 -0.463 0.000 1.118 226 A CA -0.296 51.603 52.037 -0.231 0.000 0.783 226 A CB 0.802 19.697 19.000 -0.175 0.000 1.236 226 A HN 0.415 nan 8.150 nan 0.000 0.457 227 F N 0.442 120.463 119.950 0.119 0.000 2.603 227 F HA 0.491 5.019 4.527 0.000 0.000 0.317 227 F C 0.248 176.151 175.800 0.172 0.000 1.066 227 F CA -0.847 57.248 58.000 0.158 0.000 0.941 227 F CB 1.641 40.782 39.000 0.235 0.000 1.291 227 F HN 0.711 nan 8.300 nan 0.000 0.472 228 D N -0.983 119.622 120.400 0.342 0.000 2.506 228 D HA 0.120 4.761 4.640 0.001 0.000 0.272 228 D C 0.409 176.898 176.300 0.315 0.000 1.214 228 D CA -0.678 53.460 54.000 0.229 0.000 1.067 228 D CB -0.023 40.868 40.800 0.152 0.000 1.117 228 D HN 0.682 nan 8.370 nan 0.000 0.578 229 N N -2.226 116.602 118.700 0.213 0.000 2.609 229 N HA -0.126 4.614 4.740 0.001 0.000 0.190 229 N C 0.333 176.011 175.510 0.279 0.000 1.157 229 N CA 0.643 53.847 53.050 0.258 0.000 0.918 229 N CB -0.420 38.147 38.487 0.133 0.000 0.978 229 N HN 0.500 nan 8.380 nan 0.000 0.448 230 T N -5.042 109.654 114.554 0.236 0.000 3.200 230 T HA 0.471 4.822 4.350 0.001 0.000 0.284 230 T C 1.211 176.012 174.700 0.167 0.000 1.009 230 T CA -0.029 62.178 62.100 0.178 0.000 0.907 230 T CB 0.550 69.496 68.868 0.131 0.000 1.120 230 T HN 0.284 nan 8.240 nan 0.000 0.534 231 G N 1.514 110.436 108.800 0.203 0.000 2.179 231 G HA2 -0.254 3.707 3.960 0.001 0.000 0.260 231 G HA3 -0.254 3.707 3.960 0.001 0.000 0.260 231 G C 0.043 175.132 174.900 0.316 0.000 0.977 231 G CA -0.133 45.056 45.100 0.148 0.000 0.641 231 G HN 0.632 nan 8.290 nan 0.000 0.533 232 Q N 0.410 120.373 119.800 0.271 0.000 2.373 232 Q HA 0.429 4.769 4.340 0.001 0.000 0.255 232 Q C 1.150 177.295 176.000 0.241 0.000 0.980 232 Q CA -0.349 55.585 55.803 0.219 0.000 0.882 232 Q CB 0.945 29.754 28.738 0.120 0.000 1.249 232 Q HN 0.375 nan 8.270 nan 0.000 0.438 233 I N 2.278 122.912 120.570 0.108 0.000 2.696 233 I HA 0.046 4.216 4.170 0.001 0.000 0.284 233 I C 0.638 176.689 176.117 -0.110 0.000 1.129 233 I CA -0.048 61.162 61.300 -0.149 0.000 1.410 233 I CB 0.367 38.274 38.000 -0.155 0.000 1.399 233 I HN 0.515 nan 8.210 nan 0.000 0.579 234 I N 5.278 125.725 120.570 -0.205 0.000 2.442 234 I HA 0.034 4.205 4.170 0.001 0.000 0.279 234 I C 1.527 177.512 176.117 -0.221 0.000 1.081 234 I CA -0.196 61.001 61.300 -0.172 0.000 1.197 234 I CB 1.003 38.864 38.000 -0.232 0.000 1.394 234 I HN 0.696 nan 8.210 nan 0.000 0.488 235 T N 2.198 116.689 114.554 -0.104 0.000 2.699 235 T HA -0.322 4.028 4.350 0.001 0.000 0.268 235 T C 1.795 176.469 174.700 -0.044 0.000 1.036 235 T CA 1.886 63.946 62.100 -0.067 0.000 1.147 235 T CB -0.591 68.274 68.868 -0.004 0.000 0.862 235 T HN 0.653 nan 8.240 nan 0.000 0.446 236 Y N 1.359 121.636 120.300 -0.037 0.000 2.421 236 Y HA 0.318 4.869 4.550 0.001 0.000 0.292 236 Y C 1.861 177.741 175.900 -0.033 0.000 1.136 236 Y CA 0.158 58.239 58.100 -0.032 0.000 1.255 236 Y CB -0.555 37.889 38.460 -0.025 0.000 0.991 236 Y HN 0.227 nan 8.280 nan 0.000 0.552 237 L N -0.501 120.333 121.223 -0.649 0.000 2.513 237 L HA 0.182 4.523 4.340 0.001 0.000 0.222 237 L C 0.623 177.338 176.870 -0.258 0.000 1.096 237 L CA 0.001 54.520 54.840 -0.535 0.000 0.857 237 L CB -0.018 41.627 42.059 -0.690 0.000 1.026 237 L HN 0.067 nan 8.230 nan 0.000 0.469 238 S N -1.623 113.946 115.700 -0.218 0.000 2.745 238 S HA 0.270 4.741 4.470 0.001 0.000 0.292 238 S C 0.989 175.543 174.600 -0.077 0.000 1.133 238 S CA -0.618 57.491 58.200 -0.152 0.000 0.998 238 S CB 1.991 65.064 63.200 -0.212 0.000 1.087 238 S HN -0.061 nan 8.310 nan 0.000 0.551 239 S N 0.146 115.823 115.700 -0.037 0.000 2.486 239 S HA 0.137 4.608 4.470 0.001 0.000 0.220 239 S C 0.338 174.933 174.600 -0.008 0.000 1.011 239 S CA -0.083 58.114 58.200 -0.005 0.000 0.921 239 S CB -0.161 63.062 63.200 0.039 0.000 0.785 239 S HN 0.471 nan 8.310 nan 0.000 0.517 240 L N 3.102 124.316 121.223 -0.016 0.000 2.283 240 L HA 0.313 4.653 4.340 0.001 0.000 0.287 240 L C 0.561 177.413 176.870 -0.030 0.000 1.073 240 L CA 0.140 54.973 54.840 -0.012 0.000 0.822 240 L CB 0.401 42.461 42.059 0.002 0.000 1.186 240 L HN -0.236 nan 8.230 nan 0.000 0.436 241 K N 2.366 122.754 120.400 -0.020 0.000 2.404 241 K HA 0.195 4.516 4.320 0.001 0.000 0.194 241 K C -0.036 176.555 176.600 -0.014 0.000 1.023 241 K CA 0.248 56.524 56.287 -0.019 0.000 1.094 241 K CB -0.194 32.297 32.500 -0.015 0.000 0.841 241 K HN 0.685 nan 8.250 nan 0.000 0.523 242 S N 0.238 115.931 115.700 -0.012 0.000 2.594 242 S HA 0.331 4.802 4.470 0.001 0.000 0.296 242 S C -0.350 174.250 174.600 0.001 0.000 1.124 242 S CA -1.116 57.080 58.200 -0.007 0.000 1.011 242 S CB 1.726 64.921 63.200 -0.009 0.000 1.016 242 S HN 0.050 nan 8.310 nan 0.000 0.485 243 N N 1.936 120.637 118.700 0.002 0.000 2.307 243 N HA 0.219 4.959 4.740 0.001 0.000 0.230 243 N C -0.408 175.120 175.510 0.030 0.000 1.297 243 N CA 0.009 53.067 53.050 0.014 0.000 0.884 243 N CB 0.038 38.529 38.487 0.006 0.000 1.115 243 N HN 0.713 nan 8.380 nan 0.000 0.436 244 L N 1.132 122.388 121.223 0.055 0.000 2.431 244 L HA 0.488 4.829 4.340 0.001 0.000 0.260 244 L C 0.636 177.513 176.870 0.012 0.000 1.098 244 L CA -0.655 54.232 54.840 0.078 0.000 0.800 244 L CB 0.807 42.937 42.059 0.119 0.000 1.210 244 L HN 0.590 nan 8.230 nan 0.000 0.465 245 N N -0.889 117.843 118.700 0.053 0.000 3.020 245 N HA 0.412 5.152 4.740 0.001 0.000 0.248 245 N C -1.084 174.465 175.510 0.065 0.000 1.480 245 N CA -0.604 52.401 53.050 -0.076 0.000 0.874 245 N CB 1.426 39.892 38.487 -0.035 0.000 1.433 245 N HN 0.277 nan 8.380 nan 0.000 0.530 246 F N 0.979 120.918 119.950 -0.017 0.000 2.532 246 F HA 0.091 4.619 4.527 0.000 0.000 0.323 246 F C 1.613 177.355 175.800 -0.097 0.000 1.234 246 F CA -0.219 57.716 58.000 -0.109 0.000 1.323 246 F CB 0.546 39.510 39.000 -0.060 0.000 1.183 246 F HN 0.132 nan 8.300 nan 0.000 0.589 247 K N 1.397 121.732 120.400 -0.108 0.000 2.276 247 K HA 0.057 4.378 4.320 0.001 0.000 0.283 247 K C -1.341 175.302 176.600 0.072 0.000 1.044 247 K CA -0.328 55.807 56.287 -0.254 0.000 0.944 247 K CB 0.618 32.686 32.500 -0.720 0.000 1.012 247 K HN 0.483 nan 8.250 nan 0.000 0.472 248 D N 4.043 124.600 120.400 0.263 0.000 2.363 248 D HA 0.222 4.863 4.640 0.001 0.000 0.258 248 D C -0.469 175.965 176.300 0.225 0.000 1.259 248 D CA -0.141 53.973 54.000 0.190 0.000 0.921 248 D CB 0.135 41.040 40.800 0.175 0.000 1.201 248 D HN 0.851 nan 8.370 nan 0.000 0.524 249 N N 1.000 119.806 118.700 0.176 0.000 1.424 249 N HA -0.263 4.477 4.740 0.001 0.000 0.147 249 N C 0.342 176.043 175.510 0.319 0.000 0.709 249 N CA 1.387 54.543 53.050 0.175 0.000 1.052 249 N CB -0.531 38.025 38.487 0.114 0.000 1.281 249 N HN 0.376 nan 8.380 nan 0.000 0.478 250 Q N 1.213 121.142 119.800 0.215 0.000 2.280 250 Q HA 0.301 4.641 4.340 0.001 0.000 0.201 250 Q C -0.538 175.445 176.000 -0.028 0.000 0.890 250 Q CA 0.361 56.244 55.803 0.133 0.000 0.947 250 Q CB -0.033 28.717 28.738 0.020 0.000 1.081 250 Q HN 0.399 nan 8.270 nan 0.000 0.502 251 N N 0.103 118.890 118.700 0.144 0.000 2.531 251 N HA 0.425 5.165 4.740 0.001 0.000 0.290 251 N C -0.261 175.414 175.510 0.275 0.000 1.257 251 N CA -0.602 52.480 53.050 0.053 0.000 0.863 251 N CB 1.044 39.561 38.487 0.050 0.000 1.320 251 N HN -0.009 nan 8.380 nan 0.000 0.538 252 M N 1.297 120.988 119.600 0.152 0.000 2.146 252 M HA 0.308 4.789 4.480 0.001 0.000 0.357 252 M C 0.494 176.910 176.300 0.194 0.000 1.261 252 M CA -0.504 54.959 55.300 0.272 0.000 1.106 252 M CB 0.950 33.620 32.600 0.116 0.000 1.612 252 M HN 0.560 nan 8.290 nan 0.000 0.470 253 A N 3.203 126.151 122.820 0.214 0.000 2.507 253 A HA 0.279 4.599 4.320 0.001 0.000 0.235 253 A C 0.204 177.827 177.584 0.066 0.000 1.070 253 A CA 0.127 52.247 52.037 0.138 0.000 0.768 253 A CB 0.062 19.164 19.000 0.169 0.000 1.011 253 A HN 0.776 nan 8.150 nan 0.000 0.502 254 T N 0.568 115.153 114.554 0.052 0.000 2.907 254 T HA 0.685 5.036 4.350 0.001 0.000 0.284 254 T C 0.494 175.202 174.700 0.012 0.000 1.004 254 T CA 0.770 62.885 62.100 0.025 0.000 1.063 254 T CB 1.302 70.186 68.868 0.027 0.000 0.992 254 T HN 2.117 nan 8.240 nan 0.000 0.483 255 G N 1.412 110.209 108.800 -0.006 0.000 2.353 255 G HA2 0.103 4.063 3.960 0.001 0.000 0.615 255 G HA3 0.103 4.063 3.960 0.001 0.000 0.615 255 G C -0.818 174.057 174.900 -0.041 0.000 1.280 255 G CA -1.001 44.092 45.100 -0.011 0.000 1.000 255 G HN 0.749 nan 8.290 nan 0.000 0.516 256 T N 1.039 115.571 114.554 -0.035 0.000 2.771 256 T HA 0.561 4.912 4.350 0.001 0.000 0.281 256 T C 0.790 175.442 174.700 -0.081 0.000 0.982 256 T CA -0.216 61.854 62.100 -0.050 0.000 0.978 256 T CB 0.833 69.691 68.868 -0.016 0.000 0.930 256 T HN 0.578 nan 8.240 nan 0.000 0.447 257 I N 3.313 123.792 120.570 -0.153 0.000 2.494 257 I HA 0.081 4.251 4.170 0.001 0.000 0.289 257 I C 0.805 176.894 176.117 -0.046 0.000 1.106 257 I CA -0.061 61.108 61.300 -0.219 0.000 1.369 257 I CB -0.012 37.772 38.000 -0.360 0.000 1.410 257 I HN 0.523 nan 8.210 nan 0.000 0.523 258 T N 5.201 119.771 114.554 0.027 0.000 3.945 258 T HA 0.172 4.522 4.350 0.001 0.000 0.306 258 T C 0.139 174.902 174.700 0.105 0.000 1.475 258 T CA 0.096 62.236 62.100 0.066 0.000 1.177 258 T CB -0.466 68.446 68.868 0.074 0.000 1.272 258 T HN 0.751 nan 8.240 nan 0.000 0.930 259 S N 0.871 116.632 115.700 0.102 0.000 2.774 259 S HA 0.007 4.477 4.470 0.001 0.000 0.857 259 S C 0.278 175.000 174.600 0.203 0.000 0.840 259 S CA -0.091 58.191 58.200 0.136 0.000 1.521 259 S CB -1.023 62.255 63.200 0.130 0.000 1.094 259 S HN 0.957 nan 8.310 nan 0.000 0.241 260 A N 5.001 127.936 122.820 0.192 0.000 2.610 260 A HA 0.383 4.703 4.320 0.001 0.000 0.291 260 A C 1.279 178.992 177.584 0.216 0.000 1.116 260 A CA 0.625 52.836 52.037 0.290 0.000 0.963 260 A CB 0.029 19.114 19.000 0.142 0.000 1.220 260 A HN 0.772 nan 8.150 nan 0.000 0.530 261 K N 0.384 120.858 120.400 0.122 0.000 2.103 261 K HA -0.145 4.176 4.320 0.001 0.000 0.207 261 K C 1.755 178.337 176.600 -0.031 0.000 1.048 261 K CA 1.659 57.946 56.287 -0.001 0.000 0.930 261 K CB -0.329 32.215 32.500 0.074 0.000 0.716 261 K HN 0.435 nan 8.250 nan 0.000 0.444 262 G N -0.371 108.448 108.800 0.032 0.000 2.535 262 G HA2 -0.170 3.790 3.960 0.001 0.000 0.218 262 G HA3 -0.170 3.790 3.960 0.001 0.000 0.218 262 G C 0.837 175.619 174.900 -0.198 0.000 1.122 262 G CA 0.281 45.324 45.100 -0.094 0.000 0.769 262 G HN 0.273 nan 8.290 nan 0.000 0.549 263 F N -0.158 119.761 119.950 -0.053 0.000 2.695 263 F HA 0.441 4.968 4.527 0.000 0.000 0.303 263 F C 1.271 177.046 175.800 -0.041 0.000 1.091 263 F CA -0.330 57.655 58.000 -0.024 0.000 1.300 263 F CB 0.249 39.253 39.000 0.006 0.000 1.071 263 F HN -0.065 nan 8.300 nan 0.000 0.578 264 M N 1.005 120.559 119.600 -0.076 0.000 2.255 264 M HA 0.261 4.741 4.480 0.001 0.000 0.336 264 M C -2.369 173.869 176.300 -0.102 0.000 1.135 264 M CA -2.416 52.663 55.300 -0.368 0.000 1.145 264 M CB -0.096 31.803 32.600 -1.170 0.000 1.473 264 M HN -0.291 nan 8.290 nan 0.000 0.462 265 P HA 0.025 nan 4.420 nan 0.000 0.267 265 P C -0.284 177.128 177.300 0.186 0.000 1.205 265 P CA 0.030 63.062 63.100 -0.114 0.000 0.765 265 P CB 0.422 31.893 31.700 -0.382 0.000 0.828 266 S N 2.177 118.054 115.700 0.295 0.000 2.537 266 S HA 0.029 4.499 4.470 0.001 0.000 0.286 266 S C 1.546 176.221 174.600 0.126 0.000 1.299 266 S CA 0.287 58.589 58.200 0.170 0.000 1.067 266 S CB -0.245 62.981 63.200 0.044 0.000 0.864 266 S HN 0.598 nan 8.310 nan 0.000 0.494 267 T N 2.150 116.789 114.554 0.142 0.000 3.055 267 T HA -0.049 4.301 4.350 0.001 0.000 0.265 267 T C 1.652 176.347 174.700 -0.008 0.000 1.111 267 T CA 1.320 63.464 62.100 0.073 0.000 1.118 267 T CB -0.543 68.410 68.868 0.142 0.000 0.909 267 T HN 0.610 nan 8.240 nan 0.000 0.501 268 T N 1.905 116.441 114.554 -0.030 0.000 2.809 268 T HA 0.257 4.608 4.350 0.001 0.000 0.260 268 T C 2.454 177.053 174.700 -0.169 0.000 1.039 268 T CA 1.019 63.078 62.100 -0.069 0.000 1.141 268 T CB -0.588 68.250 68.868 -0.051 0.000 0.869 268 T HN 0.570 nan 8.240 nan 0.000 0.437 269 A N 0.491 123.116 122.820 -0.324 0.000 1.930 269 A HA 0.157 4.477 4.320 0.001 0.000 0.215 269 A C 0.257 177.382 177.584 -0.765 0.000 1.176 269 A CA 0.571 52.229 52.037 -0.632 0.000 0.632 269 A CB -0.301 18.107 19.000 -0.987 0.000 0.819 269 A HN 0.623 nan 8.150 nan 0.000 0.445 270 Y N -0.229 120.013 120.300 -0.097 0.000 2.646 270 Y HA 0.429 4.979 4.550 0.001 0.000 0.334 270 Y C -2.864 172.881 175.900 -0.258 0.000 1.004 270 Y CA -2.988 55.001 58.100 -0.186 0.000 1.301 270 Y CB 0.754 39.068 38.460 -0.243 0.000 1.093 270 Y HN 0.083 nan 8.280 nan 0.000 0.530 271 P HA 0.164 nan 4.420 nan 0.000 0.274 271 P C -0.644 176.521 177.300 -0.224 0.000 1.246 271 P CA -0.265 62.760 63.100 -0.124 0.000 0.795 271 P CB 0.944 32.619 31.700 -0.042 0.000 1.006 272 F N -0.322 119.604 119.950 -0.041 0.000 2.399 272 F HA 0.355 4.883 4.527 0.001 0.000 0.328 272 F C 1.164 176.920 175.800 -0.073 0.000 1.084 272 F CA -0.641 57.323 58.000 -0.061 0.000 1.053 272 F CB 0.445 39.407 39.000 -0.064 0.000 1.209 272 F HN 0.093 nan 8.300 nan 0.000 0.502 273 I N 1.522 122.164 120.570 0.120 0.000 2.752 273 I HA -0.113 4.057 4.170 0.001 0.000 0.289 273 I C 1.310 177.424 176.117 -0.006 0.000 1.197 273 I CA 0.701 61.986 61.300 -0.026 0.000 1.432 273 I CB 0.907 38.880 38.000 -0.046 0.000 1.359 273 I HN 0.715 nan 8.210 nan 0.000 0.571 274 T N 5.564 120.078 114.554 -0.067 0.000 3.054 274 T HA 0.168 4.518 4.350 0.001 0.000 0.255 274 T C -0.224 174.578 174.700 0.169 0.000 1.035 274 T CA 0.115 62.253 62.100 0.064 0.000 0.941 274 T CB -0.000 68.952 68.868 0.140 0.000 1.026 274 T HN 0.611 nan 8.240 nan 0.000 0.533 275 Y N -2.994 117.327 120.300 0.035 0.000 2.914 275 Y HA 0.782 5.333 4.550 0.001 0.000 0.327 275 Y C 1.250 177.167 175.900 0.029 0.000 1.440 275 Y CA -1.081 57.035 58.100 0.027 0.000 1.086 275 Y CB 0.342 38.816 38.460 0.023 0.000 1.544 275 Y HN -0.155 nan 8.280 nan 0.000 0.442 276 A N 0.557 123.572 122.820 0.325 0.000 1.848 276 A HA -0.120 4.200 4.320 0.001 0.000 0.211 276 A C 1.742 179.405 177.584 0.132 0.000 1.225 276 A CA 2.573 54.723 52.037 0.189 0.000 0.637 276 A CB -1.652 17.455 19.000 0.179 0.000 0.867 276 A HN 0.944 nan 8.150 nan 0.000 0.463 277 T N 0.278 114.982 114.554 0.249 0.000 3.584 277 T HA 0.074 4.424 4.350 0.001 0.000 0.252 277 T C 0.355 175.116 174.700 0.102 0.000 1.103 277 T CA 0.290 62.495 62.100 0.174 0.000 0.977 277 T CB -0.951 68.036 68.868 0.198 0.000 1.044 277 T HN 0.492 nan 8.240 nan 0.000 0.589 278 E N 0.581 120.644 120.200 -0.228 0.000 2.229 278 E HA 0.188 4.538 4.350 0.001 0.000 0.283 278 E C 1.402 177.908 176.600 -0.157 0.000 1.030 278 E CA -0.221 55.921 56.400 -0.431 0.000 0.836 278 E CB 0.961 30.017 29.700 -1.072 0.000 1.068 278 E HN 0.497 nan 8.360 nan 0.000 0.401 279 T N 2.187 116.710 114.554 -0.052 0.000 2.866 279 T HA 0.019 4.369 4.350 0.001 0.000 0.250 279 T C 1.141 175.875 174.700 0.057 0.000 1.033 279 T CA 0.056 62.168 62.100 0.021 0.000 1.145 279 T CB -0.181 68.715 68.868 0.045 0.000 0.866 279 T HN 0.610 nan 8.240 nan 0.000 0.434 280 L N 1.894 123.139 121.223 0.035 0.000 3.632 280 L HA -0.158 4.182 4.340 0.001 0.000 0.510 280 L C 0.219 177.173 176.870 0.140 0.000 1.299 280 L CA -0.226 54.640 54.840 0.042 0.000 0.829 280 L CB -1.718 40.324 42.059 -0.028 0.000 1.559 280 L HN 0.312 nan 8.230 nan 0.000 0.857 281 N N 0.723 119.532 118.700 0.181 0.000 2.520 281 N HA -0.094 4.646 4.740 0.001 0.000 0.185 281 N C 1.343 177.031 175.510 0.296 0.000 1.068 281 N CA 1.301 54.530 53.050 0.298 0.000 0.911 281 N CB 0.130 38.720 38.487 0.172 0.000 0.961 281 N HN 0.622 nan 8.380 nan 0.000 0.446 282 E N -0.112 120.190 120.200 0.171 0.000 2.482 282 E HA -0.031 4.319 4.350 0.001 0.000 0.196 282 E C 0.383 177.071 176.600 0.146 0.000 1.047 282 E CA 0.492 56.987 56.400 0.159 0.000 0.869 282 E CB 0.011 29.778 29.700 0.112 0.000 0.836 282 E HN 0.205 nan 8.360 nan 0.000 0.520 283 D N -0.472 119.928 120.400 -0.001 0.000 2.349 283 D HA 0.001 4.642 4.640 0.001 0.000 0.224 283 D C -0.580 175.344 176.300 -0.627 0.000 1.029 283 D CA 0.376 54.195 54.000 -0.301 0.000 0.879 283 D CB 0.055 40.577 40.800 -0.462 0.000 0.906 283 D HN 0.217 nan 8.370 nan 0.000 0.528 284 Y N -0.294 119.874 120.300 -0.221 0.000 2.487 284 Y HA 0.538 5.088 4.550 0.001 0.000 0.337 284 Y C 0.317 175.902 175.900 -0.525 0.000 1.076 284 Y CA -0.919 56.906 58.100 -0.458 0.000 1.115 284 Y CB 1.837 39.969 38.460 -0.547 0.000 1.235 284 Y HN -0.321 nan 8.280 nan 0.000 0.468 285 I N 2.670 122.919 120.570 -0.535 0.000 2.533 285 I HA 0.354 4.524 4.170 0.001 0.000 0.290 285 I C -1.439 174.370 176.117 -0.514 0.000 1.056 285 I CA -0.834 60.261 61.300 -0.341 0.000 1.057 285 I CB 1.628 39.533 38.000 -0.158 0.000 1.240 285 I HN 0.528 nan 8.210 nan 0.000 0.423 286 Y N 3.729 124.074 120.300 0.075 0.000 2.485 286 Y HA 0.871 5.421 4.550 0.001 0.000 0.345 286 Y C 0.647 176.622 175.900 0.125 0.000 0.998 286 Y CA -0.568 57.549 58.100 0.028 0.000 1.059 286 Y CB 2.199 40.657 38.460 -0.003 0.000 1.234 286 Y HN 0.640 nan 8.280 nan 0.000 0.461 287 G N 0.522 109.458 108.800 0.226 0.000 2.510 287 G HA2 0.536 4.497 3.960 0.001 0.000 0.277 287 G HA3 0.536 4.497 3.960 0.001 0.000 0.277 287 G C -1.864 173.123 174.900 0.145 0.000 1.223 287 G CA -0.737 44.563 45.100 0.335 0.000 0.887 287 G HN 0.524 nan 8.290 nan 0.000 0.485 288 E N -1.800 118.553 120.200 0.256 0.000 2.380 288 E HA 0.511 4.861 4.350 0.001 0.000 0.281 288 E C -0.865 175.763 176.600 0.047 0.000 0.999 288 E CA -0.695 55.704 56.400 -0.002 0.000 0.800 288 E CB 2.105 31.761 29.700 -0.073 0.000 1.228 288 E HN 1.128 nan 8.360 nan 0.000 0.436 289 C N 0.303 119.503 119.300 -0.166 0.000 3.336 289 C HA 0.843 5.304 4.460 0.001 0.000 0.352 289 C C -1.475 173.312 174.990 -0.338 0.000 1.567 289 C CA -0.620 58.375 59.018 -0.038 0.000 1.328 289 C CB 0.332 28.190 27.740 0.197 0.000 1.922 289 C HN 0.739 nan 8.230 nan 0.000 0.439 290 Y N -1.292 119.125 120.300 0.194 0.000 2.609 290 Y HA 0.638 5.188 4.550 0.000 0.000 0.342 290 Y C -0.869 175.198 175.900 0.279 0.000 1.058 290 Y CA -0.747 57.482 58.100 0.215 0.000 1.055 290 Y CB 1.446 39.996 38.460 0.150 0.000 1.292 290 Y HN 0.852 nan 8.280 nan 0.000 0.476 291 Y N 1.927 122.445 120.300 0.363 0.000 2.331 291 Y HA 0.464 5.014 4.550 0.000 0.000 0.334 291 Y C -0.781 175.317 175.900 0.330 0.000 0.960 291 Y CA -1.523 56.766 58.100 0.315 0.000 1.130 291 Y CB 1.310 39.977 38.460 0.344 0.000 1.164 291 Y HN 0.551 nan 8.280 nan 0.000 0.458 292 K N 5.501 125.640 120.400 -0.436 0.000 2.264 292 K HA 0.371 4.691 4.320 0.001 0.000 0.277 292 K C -0.043 176.132 176.600 -0.708 0.000 1.067 292 K CA -0.306 55.772 56.287 -0.350 0.000 0.900 292 K CB 0.511 32.910 32.500 -0.169 0.000 1.124 292 K HN 0.870 nan 8.250 nan 0.000 0.469 293 S N 2.511 118.014 115.700 -0.329 0.000 2.625 293 S HA 0.055 4.525 4.470 0.001 0.000 0.262 293 S C 1.178 175.757 174.600 -0.036 0.000 1.223 293 S CA -0.325 57.799 58.200 -0.127 0.000 0.993 293 S CB 0.848 64.211 63.200 0.271 0.000 1.051 293 S HN 0.584 nan 8.310 nan 0.000 0.562 294 T N 1.852 116.437 114.554 0.052 0.000 2.777 294 T HA -0.107 4.243 4.350 0.001 0.000 0.266 294 T C 1.593 176.317 174.700 0.039 0.000 1.040 294 T CA 1.705 63.829 62.100 0.040 0.000 1.141 294 T CB -0.991 67.911 68.868 0.056 0.000 0.868 294 T HN 0.880 nan 8.240 nan 0.000 0.444 295 N N 0.517 119.257 118.700 0.066 0.000 2.515 295 N HA 0.189 4.929 4.740 0.001 0.000 0.191 295 N C 1.405 176.938 175.510 0.038 0.000 1.182 295 N CA 0.473 53.555 53.050 0.054 0.000 0.879 295 N CB 0.019 38.548 38.487 0.071 0.000 0.984 295 N HN 0.418 nan 8.380 nan 0.000 0.453 296 G N 0.530 109.348 108.800 0.029 0.000 2.199 296 G HA2 -0.350 3.610 3.960 0.001 0.000 0.254 296 G HA3 -0.350 3.610 3.960 0.001 0.000 0.254 296 G C 0.304 175.206 174.900 0.004 0.000 0.982 296 G CA 0.614 45.716 45.100 0.004 0.000 0.632 296 G HN 0.669 nan 8.290 nan 0.000 0.529 297 T N -0.343 114.235 114.554 0.040 0.000 2.898 297 T HA 0.625 4.976 4.350 0.001 0.000 0.301 297 T C 0.448 175.148 174.700 0.001 0.000 1.049 297 T CA -0.424 61.660 62.100 -0.026 0.000 1.095 297 T CB 1.862 70.679 68.868 -0.085 0.000 0.976 297 T HN 0.519 nan 8.240 nan 0.000 0.539 298 L N 2.006 123.161 121.223 -0.113 0.000 2.309 298 L HA 0.546 4.886 4.340 0.001 0.000 0.282 298 L C -0.848 175.980 176.870 -0.070 0.000 1.036 298 L CA -0.954 53.898 54.840 0.020 0.000 0.806 298 L CB 0.997 43.046 42.059 -0.018 0.000 1.220 298 L HN 0.630 nan 8.230 nan 0.000 0.429 299 F N 3.582 123.664 119.950 0.221 0.000 2.449 299 F HA 0.409 4.936 4.527 0.000 0.000 0.342 299 F C -1.966 173.957 175.800 0.206 0.000 1.127 299 F CA -2.486 55.624 58.000 0.184 0.000 0.975 299 F CB 1.429 40.504 39.000 0.124 0.000 1.146 299 F HN 0.241 nan 8.300 nan 0.000 0.444 300 P HA 0.181 nan 4.420 nan 0.000 0.271 300 P C -0.939 176.329 177.300 -0.054 0.000 1.220 300 P CA 0.025 63.103 63.100 -0.036 0.000 0.768 300 P CB 1.267 32.973 31.700 0.009 0.000 0.848 301 L N 3.898 125.031 121.223 -0.150 0.000 2.319 301 L HA 0.375 4.715 4.340 0.001 0.000 0.281 301 L C 0.764 177.575 176.870 -0.098 0.000 1.005 301 L CA -0.741 54.081 54.840 -0.031 0.000 0.828 301 L CB 1.508 43.649 42.059 0.138 0.000 1.227 301 L HN 0.194 nan 8.230 nan 0.000 0.415 302 K N 2.925 123.276 120.400 -0.081 0.000 2.349 302 K HA 0.339 4.659 4.320 0.001 0.000 0.288 302 K C -0.620 175.862 176.600 -0.196 0.000 1.058 302 K CA -0.311 55.909 56.287 -0.112 0.000 0.953 302 K CB 1.300 33.761 32.500 -0.064 0.000 0.997 302 K HN 0.270 nan 8.250 nan 0.000 0.477 303 V N 2.975 122.676 119.914 -0.356 0.000 2.472 303 V HA 0.282 4.402 4.120 0.001 0.000 0.290 303 V C -0.000 175.793 176.094 -0.501 0.000 1.037 303 V CA -0.551 61.342 62.300 -0.680 0.000 0.908 303 V CB 1.818 32.813 31.823 -1.380 0.000 0.985 303 V HN 0.749 nan 8.190 nan 0.000 0.454 304 T N 3.638 117.895 114.554 -0.494 0.000 2.879 304 T HA 0.542 4.892 4.350 0.001 0.000 0.290 304 T C -0.663 173.742 174.700 -0.492 0.000 0.993 304 T CA -0.398 61.481 62.100 -0.369 0.000 0.975 304 T CB 1.641 70.416 68.868 -0.154 0.000 0.981 304 T HN 0.344 nan 8.240 nan 0.000 0.439 305 V N 3.514 123.098 119.914 -0.550 0.000 2.417 305 V HA 0.512 4.633 4.120 0.001 0.000 0.291 305 V C 0.211 175.924 176.094 -0.635 0.000 1.024 305 V CA -0.710 61.150 62.300 -0.733 0.000 0.861 305 V CB 1.709 33.051 31.823 -0.801 0.000 0.985 305 V HN 0.965 nan 8.190 nan 0.000 0.436 306 T N 6.650 120.820 114.554 -0.640 0.000 2.771 306 T HA 0.617 4.967 4.350 0.001 0.000 0.281 306 T C -0.310 174.008 174.700 -0.637 0.000 0.982 306 T CA -0.287 61.419 62.100 -0.657 0.000 0.978 306 T CB 0.764 69.339 68.868 -0.489 0.000 0.930 306 T HN 0.363 nan 8.240 nan 0.000 0.447 307 L N 4.724 125.535 121.223 -0.686 0.000 2.287 307 L HA 0.398 4.738 4.340 0.001 0.000 0.287 307 L C 0.758 177.318 176.870 -0.516 0.000 1.022 307 L CA -0.874 53.587 54.840 -0.633 0.000 0.814 307 L CB 0.694 42.206 42.059 -0.912 0.000 1.217 307 L HN 0.677 nan 8.230 nan 0.000 0.420 308 N N 2.537 120.981 118.700 -0.426 0.000 1.241 308 N HA -0.383 4.357 4.740 0.001 0.000 0.135 308 N C 1.236 176.394 175.510 -0.586 0.000 0.723 308 N CA 1.739 54.392 53.050 -0.661 0.000 0.950 308 N CB -0.445 37.309 38.487 -1.222 0.000 1.215 308 N HN 0.824 nan 8.380 nan 0.000 0.520 309 R N -0.090 119.906 120.500 -0.841 0.000 1.193 309 R HA -0.244 4.097 4.340 0.001 0.000 0.018 309 R C -0.588 175.790 176.300 0.130 0.000 0.960 309 R CA 2.037 57.955 56.100 -0.304 0.000 1.987 309 R CB -0.831 29.292 30.300 -0.295 0.000 0.132 309 R HN 0.668 nan 8.270 nan 0.000 0.732 310 R N 1.005 121.615 120.500 0.184 0.000 2.338 310 R HA 0.415 4.756 4.340 0.001 0.000 0.317 310 R C -0.516 175.935 176.300 0.253 0.000 0.968 310 R CA -0.392 55.831 56.100 0.205 0.000 0.849 310 R CB 1.474 31.818 30.300 0.074 0.000 1.128 310 R HN 0.187 nan 8.270 nan 0.000 0.448 311 M N 3.610 123.254 119.600 0.073 0.000 2.318 311 M HA 0.243 4.724 4.480 0.001 0.000 0.347 311 M C 0.035 176.294 176.300 -0.069 0.000 1.175 311 M CA -0.049 55.159 55.300 -0.153 0.000 1.075 311 M CB 0.994 33.365 32.600 -0.382 0.000 1.614 311 M HN 0.625 nan 8.290 nan 0.000 0.456 312 L N 2.779 123.960 121.223 -0.069 0.000 2.609 312 L HA 0.599 4.939 4.340 0.001 0.000 0.230 312 L C 0.311 177.166 176.870 -0.026 0.000 1.064 312 L CA -0.275 54.544 54.840 -0.035 0.000 0.873 312 L CB 0.343 42.384 42.059 -0.031 0.000 1.139 312 L HN 0.764 nan 8.230 nan 0.000 0.490 313 A N -0.583 122.211 122.820 -0.044 0.000 2.609 313 A HA 0.466 4.786 4.320 0.001 0.000 0.291 313 A C 0.748 178.307 177.584 -0.040 0.000 1.096 313 A CA 0.218 52.251 52.037 -0.007 0.000 0.684 313 A CB 0.961 20.000 19.000 0.066 0.000 1.282 313 A HN 0.048 nan 8.150 nan 0.000 0.412 314 S N -0.152 115.537 115.700 -0.018 0.000 2.400 314 S HA -0.076 4.394 4.470 0.001 0.000 0.232 314 S C 1.550 176.127 174.600 -0.038 0.000 1.025 314 S CA 1.787 59.966 58.200 -0.036 0.000 0.993 314 S CB -0.494 62.697 63.200 -0.015 0.000 0.808 314 S HN 1.745 nan 8.310 nan 0.000 0.478 315 G N 0.387 109.184 108.800 -0.005 0.000 2.920 315 G HA2 0.280 4.240 3.960 0.001 0.000 0.208 315 G HA3 0.280 4.240 3.960 0.001 0.000 0.208 315 G C 0.232 175.123 174.900 -0.016 0.000 1.159 315 G CA -0.386 44.716 45.100 0.004 0.000 0.784 315 G HN 0.517 nan 8.290 nan 0.000 0.535 316 M N 0.936 120.498 119.600 -0.064 0.000 2.235 316 M HA 0.543 5.023 4.480 0.001 0.000 0.351 316 M C 0.886 177.079 176.300 -0.178 0.000 1.178 316 M CA -0.115 55.135 55.300 -0.083 0.000 1.143 316 M CB 1.673 34.206 32.600 -0.112 0.000 1.530 316 M HN -0.006 nan 8.290 nan 0.000 0.461 317 A N 3.962 126.700 122.820 -0.137 0.000 2.242 317 A HA 0.330 4.650 4.320 0.001 0.000 0.205 317 A C -0.754 176.469 177.584 -0.601 0.000 1.353 317 A CA 0.103 51.881 52.037 -0.432 0.000 1.005 317 A CB 0.536 19.287 19.000 -0.416 0.000 1.127 317 A HN 0.788 nan 8.150 nan 0.000 0.498 318 Y N -1.810 118.706 120.300 0.359 0.000 2.625 318 Y HA 0.709 5.260 4.550 0.000 0.000 0.338 318 Y C -0.049 176.129 175.900 0.463 0.000 1.123 318 Y CA -0.762 57.608 58.100 0.450 0.000 1.046 318 Y CB 1.634 40.208 38.460 0.189 0.000 1.299 318 Y HN 0.246 nan 8.280 nan 0.000 0.464 319 A N 1.851 124.947 122.820 0.460 0.000 2.539 319 A HA 0.875 5.195 4.320 0.001 0.000 0.296 319 A C -1.480 176.176 177.584 0.121 0.000 1.073 319 A CA -0.756 51.462 52.037 0.302 0.000 0.700 319 A CB 1.995 21.098 19.000 0.171 0.000 1.296 319 A HN 0.832 nan 8.150 nan 0.000 0.405 320 M N 2.989 122.662 119.600 0.121 0.000 2.291 320 M HA 0.275 4.755 4.480 0.001 0.000 0.202 320 M C -1.905 174.265 176.300 -0.216 0.000 0.985 320 M CA -0.337 54.895 55.300 -0.114 0.000 0.993 320 M CB 0.635 33.299 32.600 0.108 0.000 2.723 320 M HN 0.728 nan 8.290 nan 0.000 0.402 321 N N 2.866 121.333 118.700 -0.389 0.000 2.473 321 N HA 0.615 5.355 4.740 0.001 0.000 0.291 321 N C -1.566 173.554 175.510 -0.650 0.000 1.083 321 N CA 0.097 52.958 53.050 -0.314 0.000 0.951 321 N CB 1.145 39.528 38.487 -0.173 0.000 1.164 321 N HN 0.377 nan 8.380 nan 0.000 0.480 322 F N -0.233 119.612 119.950 -0.175 0.000 2.532 322 F HA 0.480 5.007 4.527 0.000 0.000 0.321 322 F C 0.559 176.161 175.800 -0.330 0.000 1.089 322 F CA -0.820 56.939 58.000 -0.401 0.000 0.926 322 F CB 1.967 40.662 39.000 -0.508 0.000 1.168 322 F HN 0.279 nan 8.300 nan 0.000 0.459 323 S N 3.316 118.804 115.700 -0.353 0.000 2.668 323 S HA 0.455 4.925 4.470 0.001 0.000 0.277 323 S C -1.717 172.736 174.600 -0.246 0.000 1.170 323 S CA -0.598 57.530 58.200 -0.120 0.000 0.994 323 S CB 0.677 63.839 63.200 -0.063 0.000 1.051 323 S HN 0.621 nan 8.310 nan 0.000 0.484 324 W N 2.736 124.020 121.300 -0.026 0.000 2.469 324 W HA 0.567 5.228 4.660 0.000 0.000 0.320 324 W C 0.261 176.765 176.519 -0.025 0.000 1.086 324 W CA -0.850 56.468 57.345 -0.046 0.000 1.211 324 W CB 2.004 31.461 29.460 -0.006 0.000 1.298 324 W HN 0.687 nan 8.180 nan 0.000 0.525 325 S N 3.991 119.770 115.700 0.130 0.000 2.605 325 S HA 0.508 4.978 4.470 0.001 0.000 0.308 325 S C -1.466 173.140 174.600 0.010 0.000 1.113 325 S CA -0.621 57.614 58.200 0.058 0.000 1.049 325 S CB 0.758 63.962 63.200 0.008 0.000 1.001 325 S HN 0.375 nan 8.310 nan 0.000 0.480 326 L N 4.915 126.114 121.223 -0.038 0.000 2.322 326 L HA 0.785 5.125 4.340 0.001 0.000 0.281 326 L C -0.722 176.090 176.870 -0.097 0.000 1.014 326 L CA -0.002 54.758 54.840 -0.132 0.000 0.815 326 L CB 1.491 43.310 42.059 -0.400 0.000 1.247 326 L HN 0.767 nan 8.230 nan 0.000 0.421 327 N N 4.032 122.699 118.700 -0.055 0.000 2.710 327 N HA 0.684 5.424 4.740 0.001 0.000 0.244 327 N C -1.478 174.037 175.510 0.008 0.000 1.321 327 N CA 0.122 53.154 53.050 -0.030 0.000 0.758 327 N CB 1.129 39.603 38.487 -0.021 0.000 1.284 327 N HN 0.858 nan 8.380 nan 0.000 0.530 328 A N 0.914 123.750 122.820 0.027 0.000 2.309 328 A HA 0.573 4.894 4.320 0.001 0.000 0.317 328 A C 1.038 178.665 177.584 0.073 0.000 1.134 328 A CA -0.439 51.659 52.037 0.101 0.000 0.866 328 A CB 0.764 19.941 19.000 0.296 0.000 1.329 328 A HN 0.461 nan 8.150 nan 0.000 0.477 329 E N 0.572 120.825 120.200 0.088 0.000 2.013 329 E HA -0.168 4.182 4.350 0.001 0.000 0.202 329 E C 0.259 176.895 176.600 0.059 0.000 1.018 329 E CA 1.896 58.332 56.400 0.061 0.000 0.834 329 E CB -0.135 29.601 29.700 0.060 0.000 0.770 329 E HN 0.805 nan 8.360 nan 0.000 0.459 330 E N -0.701 119.557 120.200 0.096 0.000 2.369 330 E HA 0.630 4.980 4.350 0.001 0.000 0.270 330 E C -0.927 175.700 176.600 0.046 0.000 0.909 330 E CA -0.843 55.595 56.400 0.063 0.000 0.775 330 E CB 1.667 31.406 29.700 0.064 0.000 1.270 330 E HN 0.048 nan 8.360 nan 0.000 0.445 331 A N 2.284 125.088 122.820 -0.026 0.000 2.609 331 A HA 0.062 4.382 4.320 0.001 0.000 0.232 331 A C -1.663 175.819 177.584 -0.170 0.000 1.041 331 A CA -0.486 51.483 52.037 -0.112 0.000 0.753 331 A CB -0.416 18.542 19.000 -0.070 0.000 0.966 331 A HN 0.591 nan 8.150 nan 0.000 0.510 332 P HA 0.031 nan 4.420 nan 0.000 0.225 332 P C 0.133 177.379 177.300 -0.090 0.000 1.156 332 P CA 1.105 63.845 63.100 -0.600 0.000 0.787 332 P CB 0.333 31.453 31.700 -0.966 0.000 0.802 333 E N -2.579 117.601 120.200 -0.034 0.000 2.450 333 E HA 0.382 4.732 4.350 0.001 0.000 0.272 333 E C -0.046 176.562 176.600 0.013 0.000 0.967 333 E CA -0.284 56.138 56.400 0.037 0.000 0.818 333 E CB 1.125 30.873 29.700 0.079 0.000 1.401 333 E HN -0.310 nan 8.360 nan 0.000 0.450 334 T N -0.485 114.081 114.554 0.020 0.000 2.992 334 T HA 0.150 4.501 4.350 0.001 0.000 0.255 334 T C 0.228 174.930 174.700 0.003 0.000 0.938 334 T CA 0.242 62.347 62.100 0.009 0.000 0.895 334 T CB 0.649 69.526 68.868 0.014 0.000 1.221 334 T HN 0.287 nan 8.240 nan 0.000 0.512 335 T N 1.991 116.551 114.554 0.010 0.000 2.948 335 T HA 0.416 4.766 4.350 0.001 0.000 0.285 335 T C -0.449 174.247 174.700 -0.006 0.000 1.019 335 T CA -0.721 61.381 62.100 0.003 0.000 1.013 335 T CB 2.159 71.033 68.868 0.010 0.000 1.117 335 T HN 0.206 nan 8.240 nan 0.000 0.533 336 E N 1.560 121.751 120.200 -0.015 0.000 2.104 336 E HA 0.363 4.713 4.350 0.001 0.000 0.278 336 E C -1.178 175.411 176.600 -0.019 0.000 1.127 336 E CA -0.329 56.052 56.400 -0.031 0.000 0.897 336 E CB 0.086 29.766 29.700 -0.033 0.000 1.043 336 E HN 0.241 nan 8.360 nan 0.000 0.410 337 V N 3.858 123.762 119.914 -0.018 0.000 2.769 337 V HA 0.207 4.328 4.120 0.001 0.000 0.312 337 V C 0.202 176.288 176.094 -0.014 0.000 1.061 337 V CA -1.029 61.278 62.300 0.012 0.000 0.931 337 V CB 2.107 33.977 31.823 0.079 0.000 1.010 337 V HN 0.709 nan 8.190 nan 0.000 0.433 338 T N 4.672 119.225 114.554 -0.001 0.000 2.871 338 T HA 0.129 4.480 4.350 0.001 0.000 0.296 338 T C -0.166 174.525 174.700 -0.015 0.000 0.998 338 T CA 0.272 62.357 62.100 -0.024 0.000 1.162 338 T CB -0.015 68.848 68.868 -0.009 0.000 0.947 338 T HN 0.423 nan 8.240 nan 0.000 0.536 339 L N 6.049 127.192 121.223 -0.133 0.000 2.369 339 L HA 0.466 4.806 4.340 0.001 0.000 0.279 339 L C -0.606 176.200 176.870 -0.108 0.000 1.108 339 L CA 0.358 55.050 54.840 -0.245 0.000 0.852 339 L CB -0.146 41.632 42.059 -0.469 0.000 1.169 339 L HN 0.595 nan 8.230 nan 0.000 0.452 340 I N 4.544 125.156 120.570 0.070 0.000 2.497 340 I HA 0.228 4.398 4.170 0.001 0.000 0.284 340 I C -0.337 175.877 176.117 0.162 0.000 1.060 340 I CA -0.567 60.777 61.300 0.074 0.000 1.071 340 I CB 1.960 40.010 38.000 0.083 0.000 1.216 340 I HN 0.589 nan 8.210 nan 0.000 0.442 341 T N 1.717 116.286 114.554 0.024 0.000 2.806 341 T HA 0.421 4.771 4.350 0.001 0.000 0.290 341 T C 0.394 175.162 174.700 0.115 0.000 0.966 341 T CA -0.739 61.406 62.100 0.076 0.000 1.060 341 T CB 1.327 70.106 68.868 -0.149 0.000 0.927 341 T HN 0.571 nan 8.240 nan 0.000 0.485 342 S N 3.046 118.854 115.700 0.179 0.000 2.579 342 S HA 0.307 4.778 4.470 0.001 0.000 0.275 342 S C -2.600 172.026 174.600 0.043 0.000 1.345 342 S CA -1.178 57.103 58.200 0.135 0.000 1.031 342 S CB -0.506 62.817 63.200 0.205 0.000 0.892 342 S HN 0.572 nan 8.310 nan 0.000 0.529 343 P HA 0.089 nan 4.420 nan 0.000 0.260 343 P C -0.986 175.918 177.300 -0.660 0.000 1.172 343 P CA 0.282 63.087 63.100 -0.492 0.000 0.760 343 P CB -0.050 31.331 31.700 -0.531 0.000 0.773 344 F N 5.538 125.108 119.950 -0.633 0.000 2.426 344 F HA 0.521 5.048 4.527 0.001 0.000 0.348 344 F C -0.992 174.608 175.800 -0.333 0.000 1.124 344 F CA -1.125 56.615 58.000 -0.434 0.000 1.008 344 F CB 0.373 39.324 39.000 -0.083 0.000 1.139 344 F HN 0.140 nan 8.300 nan 0.000 0.452 345 F N 7.171 126.780 119.950 -0.569 0.000 2.425 345 F HA 0.662 5.189 4.527 0.001 0.000 0.331 345 F C -0.509 174.984 175.800 -0.512 0.000 1.085 345 F CA -0.894 56.860 58.000 -0.410 0.000 1.028 345 F CB 1.309 40.178 39.000 -0.219 0.000 1.177 345 F HN 0.459 nan 8.300 nan 0.000 0.487 346 F N -1.209 118.647 119.950 -0.156 0.000 2.770 346 F HA 0.771 5.298 4.527 0.001 0.000 0.313 346 F C -1.426 174.388 175.800 0.024 0.000 1.154 346 F CA -1.031 56.914 58.000 -0.093 0.000 0.923 346 F CB 1.206 40.196 39.000 -0.017 0.000 1.301 346 F HN 0.290 nan 8.300 nan 0.000 0.449 347 S N 0.524 116.326 115.700 0.170 0.000 2.595 347 S HA 0.838 5.309 4.470 0.001 0.000 0.281 347 S C -1.880 172.851 174.600 0.219 0.000 1.117 347 S CA -0.805 57.401 58.200 0.009 0.000 0.873 347 S CB 2.164 65.345 63.200 -0.031 0.000 1.108 347 S HN 1.052 nan 8.310 nan 0.000 0.477 348 Y N -1.051 119.341 120.300 0.153 0.000 2.609 348 Y HA 0.668 5.218 4.550 0.000 0.000 0.336 348 Y C -1.274 174.759 175.900 0.222 0.000 1.129 348 Y CA -1.605 56.615 58.100 0.200 0.000 1.040 348 Y CB 0.229 38.728 38.460 0.064 0.000 1.310 348 Y HN 0.401 nan 8.280 nan 0.000 0.460 349 I N 3.845 124.766 120.570 0.585 0.000 2.588 349 I HA 0.219 4.390 4.170 0.001 0.000 0.283 349 I C 0.557 176.915 176.117 0.401 0.000 1.119 349 I CA -0.080 61.400 61.300 0.300 0.000 1.419 349 I CB 0.571 38.626 38.000 0.091 0.000 1.394 349 I HN 0.876 nan 8.210 nan 0.000 0.562 350 R N 4.027 124.637 120.500 0.184 0.000 2.598 350 R HA 0.504 4.844 4.340 0.001 0.000 0.279 350 R C -0.322 176.034 176.300 0.093 0.000 0.984 350 R CA -0.770 55.438 56.100 0.180 0.000 0.999 350 R CB 1.378 31.692 30.300 0.024 0.000 1.114 350 R HN 0.453 nan 8.270 nan 0.000 0.493 351 E N 1.358 121.608 120.200 0.084 0.000 2.398 351 E HA 0.026 4.376 4.350 0.001 0.000 0.263 351 E C -0.878 175.728 176.600 0.010 0.000 1.046 351 E CA -0.034 56.399 56.400 0.054 0.000 0.908 351 E CB 0.647 30.357 29.700 0.017 0.000 0.963 351 E HN 0.438 nan 8.360 nan 0.000 0.431 352 D N 3.360 123.774 120.400 0.023 0.000 2.414 352 D HA 0.043 4.684 4.640 0.001 0.000 0.242 352 D C -0.203 176.098 176.300 0.002 0.000 1.129 352 D CA -0.051 53.950 54.000 0.001 0.000 0.885 352 D CB 0.463 41.270 40.800 0.012 0.000 1.198 352 D HN 0.422 nan 8.370 nan 0.000 0.437 353 D N 0.000 120.387 120.400 -0.022 0.000 6.856 353 D HA 0.000 4.640 4.640 0.001 0.000 0.175 353 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 353 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 353 D HN 0.000 nan 8.370 nan 0.000 0.683