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 1uul_1_A DATA FIRST_RESID 4 DATA SEQUENCE GEAEDLHPAP DFNETALMPN GTFKKVALTS YKGKWLVLFF YPMDFTFVCP DATA SEQUENCE TEICQFSDRV KEFSDIGCEV LACSMDSEYS HLAWTSIERK RGGLGQMNIP DATA SEQUENCE ILADKTKCIM KSYGVLKEED GVAYRGLFII DPKQNLRQIT VNDLPVGRDV DATA SEQUENCE DEALRLVKAF QFVEKHGEVC PANWKPGDKT MKPDPEKSKE YFGA 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.862 174.900 -0.064 0.000 0.946 4 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 5 E N -0.138 120.009 120.200 -0.088 0.000 2.404 5 E HA 0.114 4.464 4.350 -0.000 0.000 0.211 5 E C 1.078 177.597 176.600 -0.136 0.000 1.289 5 E CA 0.599 56.942 56.400 -0.095 0.000 1.015 5 E CB -0.214 29.427 29.700 -0.098 0.000 0.999 5 E HN 0.663 nan 8.360 nan 0.000 0.573 6 A N 1.782 124.511 122.820 -0.152 0.000 2.280 6 A HA 0.248 4.568 4.320 -0.000 0.000 0.320 6 A C -0.464 177.118 177.584 -0.004 0.000 1.366 6 A CA -0.504 51.439 52.037 -0.156 0.000 0.938 6 A CB 0.422 19.258 19.000 -0.273 0.000 1.157 6 A HN 0.212 nan 8.150 nan 0.000 0.536 7 E N 1.810 122.031 120.200 0.035 0.000 2.207 7 E HA 0.279 4.629 4.350 -0.000 0.000 0.270 7 E C -1.227 175.367 176.600 -0.010 0.000 0.927 7 E CA -1.042 55.371 56.400 0.022 0.000 0.799 7 E CB 1.537 31.248 29.700 0.018 0.000 1.172 7 E HN 0.571 nan 8.360 nan 0.000 0.404 8 D N 1.974 122.353 120.400 -0.035 0.000 2.414 8 D HA 0.054 4.694 4.640 -0.000 0.000 0.242 8 D C 0.537 176.767 176.300 -0.116 0.000 1.129 8 D CA 0.097 54.086 54.000 -0.018 0.000 0.885 8 D CB 0.634 41.440 40.800 0.010 0.000 1.198 8 D HN 0.289 nan 8.370 nan 0.000 0.437 9 L N 1.863 123.063 121.223 -0.039 0.000 4.351 9 L HA -0.252 4.088 4.340 -0.000 0.000 0.410 9 L C -0.499 176.399 176.870 0.047 0.000 1.150 9 L CA 1.233 56.058 54.840 -0.025 0.000 0.961 9 L CB -2.596 39.432 42.059 -0.051 0.000 2.130 9 L HN 0.598 nan 8.230 nan 0.000 0.787 10 H N -0.259 118.811 119.070 -0.000 0.000 2.747 10 H HA 0.593 5.149 4.556 -0.000 0.000 0.371 10 H C -2.019 173.292 175.328 -0.028 0.000 1.161 10 H CA -2.429 53.609 56.048 -0.016 0.000 1.167 10 H CB 1.574 31.323 29.762 -0.021 0.000 1.732 10 H HN -0.184 nan 8.280 nan 0.000 0.544 11 P HA 0.015 nan 4.420 nan 0.000 0.261 11 P C -0.399 176.902 177.300 0.002 0.000 1.183 11 P CA 0.017 63.121 63.100 0.007 0.000 0.761 11 P CB 0.207 31.886 31.700 -0.035 0.000 0.785 12 A N 6.512 129.337 122.820 0.008 0.000 2.483 12 A HA 0.298 4.618 4.320 -0.000 0.000 0.238 12 A C -1.922 175.639 177.584 -0.038 0.000 1.070 12 A CA -1.044 50.999 52.037 0.010 0.000 0.770 12 A CB -1.335 17.736 19.000 0.120 0.000 1.008 12 A HN 0.402 nan 8.150 nan 0.000 0.497 13 P HA 0.110 nan 4.420 nan 0.000 0.267 13 P C -0.644 176.693 177.300 0.062 0.000 1.209 13 P CA 0.085 63.099 63.100 -0.145 0.000 0.763 13 P CB 0.391 31.854 31.700 -0.396 0.000 0.816 14 D N 3.214 123.623 120.400 0.016 0.000 2.389 14 D HA 0.245 4.884 4.640 -0.000 0.000 0.247 14 D C -0.676 175.678 176.300 0.091 0.000 1.128 14 D CA 0.138 54.121 54.000 -0.027 0.000 0.884 14 D CB 0.003 40.763 40.800 -0.068 0.000 1.194 14 D HN 0.190 nan 8.370 nan 0.000 0.441 15 F N 1.149 121.141 119.950 0.071 0.000 2.611 15 F HA 0.650 5.177 4.527 -0.000 0.000 0.324 15 F C -0.823 175.003 175.800 0.044 0.000 1.061 15 F CA -1.394 56.644 58.000 0.063 0.000 0.954 15 F CB 1.352 40.401 39.000 0.082 0.000 1.301 15 F HN 0.213 nan 8.300 nan 0.000 0.482 16 N N 1.084 119.959 118.700 0.291 0.000 2.969 16 N HA 0.249 4.989 4.740 -0.000 0.000 0.230 16 N C -1.909 173.697 175.510 0.160 0.000 1.397 16 N CA -0.053 53.102 53.050 0.176 0.000 0.762 16 N CB 0.634 39.155 38.487 0.056 0.000 1.495 16 N HN 0.676 nan 8.380 nan 0.000 0.583 17 E N 0.084 120.396 120.200 0.186 0.000 2.378 17 E HA 0.474 4.823 4.350 -0.000 0.000 0.265 17 E C -0.527 176.105 176.600 0.053 0.000 0.932 17 E CA -0.570 55.881 56.400 0.085 0.000 0.795 17 E CB 1.484 31.212 29.700 0.046 0.000 1.296 17 E HN 0.338 nan 8.360 nan 0.000 0.438 18 T N 0.841 115.394 114.554 -0.001 0.000 2.940 18 T HA 0.510 4.860 4.350 -0.000 0.000 0.309 18 T C -0.328 174.352 174.700 -0.033 0.000 1.056 18 T CA 0.160 62.239 62.100 -0.034 0.000 1.137 18 T CB 0.330 69.129 68.868 -0.116 0.000 0.976 18 T HN 0.440 nan 8.240 nan 0.000 0.547 19 A N 2.647 125.473 122.820 0.009 0.000 2.556 19 A HA 0.707 5.027 4.320 -0.000 0.000 0.294 19 A C -1.235 176.427 177.584 0.129 0.000 1.091 19 A CA -0.811 51.253 52.037 0.044 0.000 0.704 19 A CB 1.252 20.278 19.000 0.043 0.000 1.300 19 A HN 0.678 nan 8.150 nan 0.000 0.406 20 L N 2.763 124.085 121.223 0.164 0.000 2.283 20 L HA 0.482 4.822 4.340 -0.000 0.000 0.287 20 L C -0.172 176.766 176.870 0.113 0.000 1.073 20 L CA -0.221 54.761 54.840 0.237 0.000 0.822 20 L CB 0.145 42.348 42.059 0.240 0.000 1.186 20 L HN 0.656 nan 8.230 nan 0.000 0.436 21 M N 6.585 126.244 119.600 0.098 0.000 2.227 21 M HA 0.323 4.803 4.480 -0.000 0.000 0.316 21 M C -1.214 175.097 176.300 0.018 0.000 1.144 21 M CA -2.437 52.890 55.300 0.045 0.000 1.121 21 M CB -0.115 32.506 32.600 0.036 0.000 1.440 21 M HN 0.286 nan 8.290 nan 0.000 0.473 22 P HA -0.175 nan 4.420 nan 0.000 0.216 22 P C 0.797 178.091 177.300 -0.009 0.000 1.154 22 P CA 1.498 64.597 63.100 -0.001 0.000 0.865 22 P CB -0.092 31.611 31.700 0.005 0.000 0.789 23 N N -1.244 117.449 118.700 -0.012 0.000 2.550 23 N HA -0.028 4.712 4.740 -0.000 0.000 0.186 23 N C 1.315 176.799 175.510 -0.044 0.000 1.110 23 N CA 1.394 54.430 53.050 -0.024 0.000 0.912 23 N CB -1.076 37.397 38.487 -0.023 0.000 0.968 23 N HN 0.257 nan 8.380 nan 0.000 0.448 24 G N -0.729 108.041 108.800 -0.049 0.000 2.176 24 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.232 24 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.232 24 G C 0.205 174.978 174.900 -0.212 0.000 0.986 24 G CA 0.441 45.486 45.100 -0.091 0.000 0.643 24 G HN 0.727 nan 8.290 nan 0.000 0.522 25 T N -1.153 113.299 114.554 -0.171 0.000 2.810 25 T HA 0.725 5.075 4.350 -0.000 0.000 0.277 25 T C -0.294 174.326 174.700 -0.133 0.000 0.973 25 T CA -0.568 61.380 62.100 -0.253 0.000 0.949 25 T CB 1.521 70.327 68.868 -0.104 0.000 1.075 25 T HN 0.285 nan 8.240 nan 0.000 0.537 26 F N 0.973 120.899 119.950 -0.038 0.000 2.427 26 F HA 0.673 5.200 4.527 -0.000 0.000 0.348 26 F C 0.391 176.175 175.800 -0.026 0.000 1.125 26 F CA -1.420 56.549 58.000 -0.052 0.000 0.989 26 F CB 1.407 40.353 39.000 -0.090 0.000 1.165 26 F HN 0.628 nan 8.300 nan 0.000 0.442 27 K N 2.890 123.399 120.400 0.182 0.000 2.508 27 K HA 0.411 4.731 4.320 -0.000 0.000 0.260 27 K C -0.988 175.657 176.600 0.075 0.000 0.949 27 K CA -0.861 55.486 56.287 0.100 0.000 0.834 27 K CB 1.989 34.530 32.500 0.067 0.000 1.365 27 K HN 0.353 nan 8.250 nan 0.000 0.437 28 K N 1.966 122.399 120.400 0.056 0.000 2.298 28 K HA 0.246 4.566 4.320 -0.000 0.000 0.280 28 K C -0.580 176.061 176.600 0.067 0.000 1.032 28 K CA -0.432 55.888 56.287 0.055 0.000 0.958 28 K CB 1.445 33.970 32.500 0.042 0.000 0.978 28 K HN 0.320 nan 8.250 nan 0.000 0.472 29 V N 1.969 121.950 119.914 0.112 0.000 2.495 29 V HA 0.501 4.620 4.120 -0.000 0.000 0.298 29 V C -0.327 175.895 176.094 0.215 0.000 1.031 29 V CA -0.913 61.480 62.300 0.155 0.000 0.871 29 V CB 1.649 33.599 31.823 0.211 0.000 0.988 29 V HN 0.869 nan 8.190 nan 0.000 0.432 30 A N 3.416 126.291 122.820 0.091 0.000 2.365 30 A HA 0.694 5.014 4.320 -0.000 0.000 0.318 30 A C 0.441 177.894 177.584 -0.218 0.000 1.091 30 A CA -0.530 51.464 52.037 -0.071 0.000 0.763 30 A CB 1.385 20.337 19.000 -0.081 0.000 1.248 30 A HN 0.845 nan 8.150 nan 0.000 0.442 31 L N 2.825 123.575 121.223 -0.787 0.000 2.043 31 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 31 L C 2.548 179.332 176.870 -0.145 0.000 1.075 31 L CA 3.336 57.782 54.840 -0.656 0.000 0.752 31 L CB -0.802 40.699 42.059 -0.930 0.000 0.891 31 L HN 0.897 nan 8.230 nan 0.000 0.432 32 T N -4.463 109.989 114.554 -0.170 0.000 2.897 32 T HA -0.148 4.201 4.350 -0.000 0.000 0.271 32 T C 1.867 176.517 174.700 -0.083 0.000 1.084 32 T CA 1.337 63.378 62.100 -0.098 0.000 1.123 32 T CB -0.805 68.005 68.868 -0.095 0.000 0.865 32 T HN 0.372 nan 8.240 nan 0.000 0.496 33 S N 0.719 116.341 115.700 -0.130 0.000 2.474 33 S HA 0.025 4.495 4.470 -0.000 0.000 0.235 33 S C 0.898 175.309 174.600 -0.315 0.000 0.997 33 S CA 0.530 58.583 58.200 -0.244 0.000 0.949 33 S CB -0.466 62.511 63.200 -0.373 0.000 0.766 33 S HN 0.735 nan 8.310 nan 0.000 0.517 34 Y N 0.971 121.238 120.300 -0.055 0.000 2.457 34 Y HA 0.312 4.862 4.550 -0.000 0.000 0.263 34 Y C 0.824 176.697 175.900 -0.045 0.000 1.164 34 Y CA -0.461 57.623 58.100 -0.027 0.000 1.274 34 Y CB 0.014 38.469 38.460 -0.007 0.000 1.097 34 Y HN -0.008 nan 8.280 nan 0.000 0.523 35 K N 0.622 121.045 120.400 0.039 0.000 2.491 35 K HA 0.148 4.468 4.320 -0.000 0.000 0.279 35 K C 1.143 177.737 176.600 -0.010 0.000 1.026 35 K CA 1.376 57.658 56.287 -0.008 0.000 1.070 35 K CB -0.127 32.352 32.500 -0.035 0.000 0.887 35 K HN 0.548 nan 8.250 nan 0.000 0.481 36 G N 2.994 111.776 108.800 -0.031 0.000 2.232 36 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.226 36 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.226 36 G C -0.198 174.709 174.900 0.013 0.000 0.996 36 G CA -0.173 44.917 45.100 -0.017 0.000 0.626 36 G HN 0.510 nan 8.290 nan 0.000 0.509 37 K N -0.631 119.796 120.400 0.045 0.000 2.258 37 K HA 0.587 4.907 4.320 -0.000 0.000 0.236 37 K C -0.695 175.954 176.600 0.082 0.000 1.008 37 K CA -0.932 55.437 56.287 0.137 0.000 0.869 37 K CB 1.098 33.727 32.500 0.216 0.000 1.171 37 K HN 0.127 nan 8.250 nan 0.000 0.447 38 W N 1.479 122.849 121.300 0.117 0.000 2.316 38 W HA 0.387 5.047 4.660 -0.000 0.000 0.321 38 W C 0.011 176.583 176.519 0.087 0.000 1.203 38 W CA -0.340 57.064 57.345 0.098 0.000 1.214 38 W CB 0.448 29.978 29.460 0.117 0.000 1.169 38 W HN 0.272 nan 8.180 nan 0.000 0.561 39 L N 3.451 124.813 121.223 0.231 0.000 2.408 39 L HA 0.735 5.075 4.340 -0.000 0.000 0.268 39 L C -1.518 175.389 176.870 0.061 0.000 0.986 39 L CA -0.831 54.041 54.840 0.055 0.000 0.820 39 L CB 1.971 43.914 42.059 -0.194 0.000 1.303 39 L HN 0.142 nan 8.230 nan 0.000 0.411 40 V N 5.790 125.690 119.914 -0.022 0.000 2.313 40 V HA 0.396 4.516 4.120 -0.000 0.000 0.278 40 V C -0.481 175.530 176.094 -0.137 0.000 1.017 40 V CA -0.444 61.830 62.300 -0.043 0.000 0.823 40 V CB 1.226 32.964 31.823 -0.142 0.000 1.010 40 V HN 0.674 nan 8.190 nan 0.000 0.443 41 L N 8.125 129.301 121.223 -0.079 0.000 2.264 41 L HA 0.693 5.033 4.340 -0.000 0.000 0.289 41 L C -0.668 176.148 176.870 -0.090 0.000 1.044 41 L CA -0.092 54.611 54.840 -0.228 0.000 0.807 41 L CB 0.808 42.698 42.059 -0.282 0.000 1.192 41 L HN 0.544 nan 8.230 nan 0.000 0.425 42 F N 3.560 123.260 119.950 -0.417 0.000 2.540 42 F HA 0.725 5.252 4.527 -0.000 0.000 0.317 42 F C -1.428 174.188 175.800 -0.306 0.000 1.104 42 F CA -1.320 56.535 58.000 -0.242 0.000 0.913 42 F CB 0.769 39.626 39.000 -0.240 0.000 1.170 42 F HN 0.261 nan 8.300 nan 0.000 0.450 43 F N 3.295 123.286 119.950 0.068 0.000 2.399 43 F HA 0.635 5.162 4.527 -0.000 0.000 0.328 43 F C -0.417 175.502 175.800 0.198 0.000 1.084 43 F CA -0.749 57.243 58.000 -0.014 0.000 1.053 43 F CB 1.551 40.570 39.000 0.032 0.000 1.209 43 F HN 0.640 nan 8.300 nan 0.000 0.502 44 Y N 0.329 120.743 120.300 0.189 0.000 2.571 44 Y HA 0.545 5.095 4.550 -0.000 0.000 0.341 44 Y C -2.773 173.208 175.900 0.135 0.000 1.076 44 Y CA -2.805 55.411 58.100 0.194 0.000 1.029 44 Y CB 0.970 39.553 38.460 0.205 0.000 1.308 44 Y HN 0.210 nan 8.280 nan 0.000 0.461 45 P HA 0.040 nan 4.420 nan 0.000 0.214 45 P C -0.470 176.825 177.300 -0.009 0.000 1.162 45 P CA 1.571 64.701 63.100 0.050 0.000 0.874 45 P CB 0.536 32.289 31.700 0.089 0.000 0.784 46 M N -1.277 118.385 119.600 0.103 0.000 2.421 46 M HA 0.237 4.717 4.480 -0.000 0.000 0.287 46 M C -1.222 175.043 176.300 -0.060 0.000 1.183 46 M CA -0.832 54.464 55.300 -0.007 0.000 0.916 46 M CB 2.636 35.201 32.600 -0.058 0.000 1.701 46 M HN -0.304 nan 8.290 nan 0.000 0.470 47 D N 1.482 121.727 120.400 -0.258 0.000 2.378 47 D HA 0.225 4.865 4.640 -0.000 0.000 0.238 47 D C 0.133 175.685 176.300 -1.246 0.000 1.180 47 D CA 0.771 54.090 54.000 -1.136 0.000 0.895 47 D CB 0.300 40.461 40.800 -1.066 0.000 1.192 47 D HN 0.573 nan 8.370 nan 0.000 0.438 48 F N -2.319 116.402 119.950 -2.048 0.000 2.988 48 F HA -0.286 4.240 4.527 -0.000 0.000 0.287 48 F C 1.382 176.839 175.800 -0.572 0.000 0.781 48 F CA 0.858 58.278 58.000 -0.966 0.000 1.221 48 F CB -2.602 36.028 39.000 -0.617 0.000 1.392 48 F HN 0.346 nan 8.300 nan 0.000 0.425 49 T N -3.403 110.874 114.554 -0.461 0.000 2.886 49 T HA 0.723 5.073 4.350 -0.000 0.000 0.259 49 T C 0.900 175.157 174.700 -0.738 0.000 1.125 49 T CA 0.439 61.989 62.100 -0.918 0.000 0.988 49 T CB 0.501 68.995 68.868 -0.624 0.000 2.203 49 T HN -0.088 nan 8.240 nan 0.000 0.552 50 F N -0.822 119.234 119.950 0.177 0.000 2.522 50 F HA 0.374 4.901 4.527 -0.000 0.000 0.275 50 F C 2.580 178.461 175.800 0.135 0.000 0.890 50 F CA -0.358 57.733 58.000 0.152 0.000 1.157 50 F CB -0.877 38.190 39.000 0.112 0.000 1.117 50 F HN 0.199 nan 8.300 nan 0.000 0.787 51 V N 0.162 120.259 119.914 0.305 0.000 2.427 51 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 51 V C 2.296 178.486 176.094 0.161 0.000 1.051 51 V CA 1.712 64.133 62.300 0.201 0.000 1.048 51 V CB -1.088 30.847 31.823 0.187 0.000 0.666 51 V HN 0.565 nan 8.190 nan 0.000 0.456 52 C N 0.208 119.616 119.300 0.180 0.000 2.398 52 C HA -0.105 4.355 4.460 -0.000 0.000 0.276 52 C C 0.649 175.663 174.990 0.040 0.000 1.222 52 C CA 1.354 60.458 59.018 0.144 0.000 1.746 52 C CB -2.354 25.514 27.740 0.213 0.000 2.039 52 C HN 0.486 nan 8.230 nan 0.000 0.470 53 P HA -0.108 nan 4.420 nan 0.000 0.215 53 P C 1.793 179.034 177.300 -0.099 0.000 1.157 53 P CA 2.941 65.966 63.100 -0.125 0.000 0.863 53 P CB -0.538 31.140 31.700 -0.036 0.000 0.787 54 T N -2.440 112.104 114.554 -0.016 0.000 2.759 54 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 54 T C 1.748 176.413 174.700 -0.059 0.000 1.042 54 T CA 1.361 63.444 62.100 -0.029 0.000 1.140 54 T CB -0.897 67.976 68.868 0.008 0.000 0.864 54 T HN 0.188 nan 8.240 nan 0.000 0.455 55 E N 0.597 120.778 120.200 -0.033 0.000 2.033 55 E HA 0.072 4.422 4.350 -0.000 0.000 0.189 55 E C 2.320 178.907 176.600 -0.022 0.000 0.979 55 E CA 1.034 57.406 56.400 -0.047 0.000 0.802 55 E CB -0.196 29.532 29.700 0.045 0.000 0.763 55 E HN 0.522 nan 8.360 nan 0.000 0.449 56 I N 0.952 121.534 120.570 0.020 0.000 2.163 56 I HA -0.359 3.811 4.170 -0.000 0.000 0.243 56 I C 2.576 178.694 176.117 0.001 0.000 1.085 56 I CA 0.819 62.165 61.300 0.077 0.000 1.347 56 I CB -0.320 37.568 38.000 -0.187 0.000 1.044 56 I HN 0.272 nan 8.210 nan 0.000 0.408 57 C N -0.039 119.198 119.300 -0.105 0.000 2.436 57 C HA -0.171 4.289 4.460 -0.000 0.000 0.277 57 C C 2.874 177.820 174.990 -0.073 0.000 1.241 57 C CA 0.638 59.593 59.018 -0.105 0.000 1.721 57 C CB -1.027 26.636 27.740 -0.129 0.000 2.043 57 C HN 0.516 nan 8.230 nan 0.000 0.472 58 Q N -0.199 119.534 119.800 -0.112 0.000 2.062 58 Q HA -0.213 4.127 4.340 -0.000 0.000 0.209 58 Q C 2.015 177.917 176.000 -0.163 0.000 0.996 58 Q CA 1.925 57.628 55.803 -0.167 0.000 0.859 58 Q CB -0.644 27.929 28.738 -0.275 0.000 0.920 58 Q HN 0.700 nan 8.270 nan 0.000 0.415 59 F N 0.315 120.182 119.950 -0.139 0.000 2.126 59 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 59 F C 2.874 178.633 175.800 -0.069 0.000 1.096 59 F CA 1.518 59.424 58.000 -0.158 0.000 1.255 59 F CB -0.731 38.094 39.000 -0.292 0.000 0.997 59 F HN 0.052 nan 8.300 nan 0.000 0.479 60 S N -0.550 115.230 115.700 0.133 0.000 2.383 60 S HA -0.157 4.313 4.470 -0.000 0.000 0.227 60 S C 1.845 176.474 174.600 0.049 0.000 1.026 60 S CA 1.491 59.734 58.200 0.071 0.000 0.981 60 S CB -0.342 62.865 63.200 0.012 0.000 0.818 60 S HN 0.273 nan 8.310 nan 0.000 0.472 61 D N 0.991 121.404 120.400 0.021 0.000 2.178 61 D HA 0.013 4.652 4.640 -0.000 0.000 0.202 61 D C 1.550 177.877 176.300 0.045 0.000 0.974 61 D CA 0.889 54.897 54.000 0.013 0.000 0.841 61 D CB -0.114 40.676 40.800 -0.017 0.000 0.953 61 D HN 0.456 nan 8.370 nan 0.000 0.478 62 R N 0.151 120.699 120.500 0.080 0.000 2.466 62 R HA 0.155 4.495 4.340 -0.000 0.000 0.279 62 R C 1.783 178.248 176.300 0.275 0.000 0.976 62 R CA -0.143 56.041 56.100 0.141 0.000 1.081 62 R CB 0.526 30.903 30.300 0.128 0.000 1.215 62 R HN -0.034 nan 8.270 nan 0.000 0.546 63 V N 1.153 121.196 119.914 0.216 0.000 2.236 63 V HA -0.406 3.714 4.120 -0.000 0.000 0.255 63 V C 2.083 178.338 176.094 0.268 0.000 1.068 63 V CA 2.036 64.475 62.300 0.231 0.000 1.044 63 V CB -0.478 31.425 31.823 0.134 0.000 0.653 63 V HN 0.241 nan 8.190 nan 0.000 0.448 64 K N -0.075 120.427 120.400 0.170 0.000 2.113 64 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 64 K C 2.127 178.801 176.600 0.124 0.000 1.047 64 K CA 1.745 58.110 56.287 0.130 0.000 0.928 64 K CB -0.339 32.208 32.500 0.079 0.000 0.716 64 K HN 0.649 nan 8.250 nan 0.000 0.446 65 E N -0.969 119.299 120.200 0.114 0.000 2.160 65 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 65 E C 1.668 178.228 176.600 -0.066 0.000 0.991 65 E CA 1.079 57.472 56.400 -0.011 0.000 0.810 65 E CB -0.109 29.529 29.700 -0.104 0.000 0.742 65 E HN 0.323 nan 8.360 nan 0.000 0.466 66 F N -0.053 119.942 119.950 0.075 0.000 2.317 66 F HA -0.037 4.490 4.527 -0.000 0.000 0.293 66 F C 2.750 178.607 175.800 0.095 0.000 1.085 66 F CA 0.589 58.645 58.000 0.093 0.000 1.390 66 F CB -0.073 39.004 39.000 0.129 0.000 1.077 66 F HN -0.101 nan 8.300 nan 0.000 0.517 67 S N -0.227 115.642 115.700 0.281 0.000 2.387 67 S HA -0.158 4.311 4.470 -0.000 0.000 0.226 67 S C 1.705 176.389 174.600 0.140 0.000 1.026 67 S CA 1.327 59.646 58.200 0.199 0.000 0.972 67 S CB -0.363 62.936 63.200 0.166 0.000 0.814 67 S HN 0.226 nan 8.310 nan 0.000 0.477 68 D N 1.341 121.804 120.400 0.105 0.000 2.221 68 D HA -0.078 4.562 4.640 -0.000 0.000 0.204 68 D C 1.277 177.620 176.300 0.073 0.000 0.982 68 D CA 0.972 55.015 54.000 0.072 0.000 0.857 68 D CB -0.232 40.594 40.800 0.043 0.000 0.934 68 D HN 0.671 nan 8.370 nan 0.000 0.475 69 I N -4.253 116.364 120.570 0.078 0.000 3.889 69 I HA 0.472 4.642 4.170 -0.000 0.000 0.332 69 I C 1.054 177.241 176.117 0.117 0.000 1.493 69 I CA -0.385 60.956 61.300 0.069 0.000 1.158 69 I CB 0.481 38.490 38.000 0.014 0.000 1.117 69 I HN -0.070 nan 8.210 nan 0.000 0.411 70 G N 0.428 109.325 108.800 0.162 0.000 2.149 70 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.235 70 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.235 70 G C -0.016 175.071 174.900 0.311 0.000 1.018 70 G CA -0.073 45.162 45.100 0.225 0.000 0.728 70 G HN 0.748 nan 8.290 nan 0.000 0.508 71 C N 0.682 120.160 119.300 0.297 0.000 2.482 71 C HA 0.775 5.235 4.460 -0.000 0.000 0.317 71 C C 0.110 175.284 174.990 0.306 0.000 1.197 71 C CA -0.908 58.327 59.018 0.361 0.000 1.432 71 C CB 1.357 29.335 27.740 0.398 0.000 2.062 71 C HN 0.428 nan 8.230 nan 0.000 0.471 72 E N 2.297 122.651 120.200 0.256 0.000 2.250 72 E HA 0.524 4.874 4.350 -0.000 0.000 0.269 72 E C -0.521 176.100 176.600 0.034 0.000 1.018 72 E CA -0.219 56.297 56.400 0.192 0.000 0.873 72 E CB 2.047 31.947 29.700 0.333 0.000 1.134 72 E HN 0.774 nan 8.360 nan 0.000 0.403 73 V N 1.035 120.926 119.914 -0.038 0.000 2.823 73 V HA 0.679 4.799 4.120 -0.000 0.000 0.312 73 V C -1.600 174.399 176.094 -0.158 0.000 1.072 73 V CA -0.834 61.350 62.300 -0.194 0.000 0.937 73 V CB 1.880 33.464 31.823 -0.400 0.000 1.013 73 V HN 0.425 nan 8.190 nan 0.000 0.430 74 L N 5.346 126.417 121.223 -0.254 0.000 2.470 74 L HA 0.974 5.314 4.340 -0.000 0.000 0.268 74 L C -0.044 176.474 176.870 -0.586 0.000 0.964 74 L CA 0.096 54.748 54.840 -0.315 0.000 0.839 74 L CB 1.456 43.319 42.059 -0.326 0.000 1.276 74 L HN 1.222 nan 8.230 nan 0.000 0.403 75 A N 3.562 125.986 122.820 -0.659 0.000 2.269 75 A HA 0.865 5.184 4.320 -0.000 0.000 0.319 75 A C -0.736 176.394 177.584 -0.756 0.000 1.110 75 A CA -0.242 51.149 52.037 -1.076 0.000 0.847 75 A CB 1.234 19.742 19.000 -0.820 0.000 1.161 75 A HN 1.051 nan 8.150 nan 0.000 0.497 76 C N 0.469 119.306 119.300 -0.772 0.000 3.090 76 C HA 0.837 5.297 4.460 -0.000 0.000 0.347 76 C C -0.413 174.219 174.990 -0.595 0.000 1.147 76 C CA 0.475 59.097 59.018 -0.661 0.000 1.305 76 C CB 0.696 27.838 27.740 -0.997 0.000 1.692 76 C HN 1.918 nan 8.230 nan 0.000 0.506 77 S N 5.799 121.253 115.700 -0.409 0.000 2.611 77 S HA 0.373 4.843 4.470 -0.000 0.000 0.268 77 S C 0.423 174.904 174.600 -0.198 0.000 1.156 77 S CA -0.242 57.683 58.200 -0.458 0.000 0.817 77 S CB 1.233 63.795 63.200 -1.063 0.000 1.122 77 S HN 1.105 nan 8.310 nan 0.000 0.466 78 M N 1.412 120.899 119.600 -0.189 0.000 2.279 78 M HA 0.015 4.495 4.480 -0.000 0.000 0.264 78 M C -0.263 175.949 176.300 -0.147 0.000 1.062 78 M CA 1.481 56.702 55.300 -0.132 0.000 1.099 78 M CB -0.890 31.637 32.600 -0.123 0.000 1.394 78 M HN 0.688 nan 8.290 nan 0.000 0.426 79 D N 1.730 122.019 120.400 -0.186 0.000 2.368 79 D HA 0.058 4.697 4.640 -0.000 0.000 0.240 79 D C 0.363 176.426 176.300 -0.395 0.000 1.169 79 D CA 0.248 54.096 54.000 -0.254 0.000 0.906 79 D CB 0.789 41.433 40.800 -0.260 0.000 1.187 79 D HN 0.321 nan 8.370 nan 0.000 0.435 80 S N -0.049 115.474 115.700 -0.296 0.000 2.600 80 S HA 0.030 4.500 4.470 -0.000 0.000 0.265 80 S C 1.156 175.487 174.600 -0.449 0.000 1.325 80 S CA -0.474 57.567 58.200 -0.266 0.000 1.002 80 S CB 0.919 64.088 63.200 -0.052 0.000 0.921 80 S HN 0.445 nan 8.310 nan 0.000 0.554 81 E N 0.602 120.548 120.200 -0.424 0.000 2.085 81 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 81 E C 1.409 177.837 176.600 -0.286 0.000 0.994 81 E CA 1.680 57.782 56.400 -0.497 0.000 0.801 81 E CB -0.699 28.331 29.700 -1.115 0.000 0.743 81 E HN 0.828 nan 8.360 nan 0.000 0.453 82 Y N 1.320 121.571 120.300 -0.081 0.000 2.200 82 Y HA -0.179 4.370 4.550 -0.000 0.000 0.290 82 Y C 2.947 178.935 175.900 0.148 0.000 1.137 82 Y CA 1.265 59.445 58.100 0.133 0.000 1.163 82 Y CB -0.450 38.064 38.460 0.090 0.000 0.988 82 Y HN 0.032 nan 8.280 nan 0.000 0.518 83 S N -0.868 114.949 115.700 0.194 0.000 2.359 83 S HA -0.227 4.243 4.470 -0.000 0.000 0.224 83 S C 1.896 176.621 174.600 0.208 0.000 1.035 83 S CA 1.478 59.800 58.200 0.203 0.000 1.018 83 S CB -0.351 62.886 63.200 0.063 0.000 0.876 83 S HN 0.466 nan 8.310 nan 0.000 0.448 84 H N 0.947 120.094 119.070 0.129 0.000 2.267 84 H HA -0.070 4.485 4.556 -0.000 0.000 0.297 84 H C 2.130 177.583 175.328 0.209 0.000 1.080 84 H CA 1.658 57.803 56.048 0.161 0.000 1.278 84 H CB -1.180 28.654 29.762 0.120 0.000 1.365 84 H HN 0.335 nan 8.280 nan 0.000 0.489 85 L N 0.919 122.355 121.223 0.355 0.000 2.021 85 L HA -0.189 4.151 4.340 -0.000 0.000 0.215 85 L C 2.475 179.515 176.870 0.284 0.000 1.074 85 L CA 2.152 57.160 54.840 0.282 0.000 0.760 85 L CB -1.224 41.011 42.059 0.292 0.000 0.889 85 L HN 0.254 nan 8.230 nan 0.000 0.433 86 A N -1.457 121.573 122.820 0.351 0.000 1.883 86 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 86 A C 2.163 180.035 177.584 0.480 0.000 1.186 86 A CA 1.852 54.125 52.037 0.393 0.000 0.624 86 A CB -1.533 17.743 19.000 0.461 0.000 0.822 86 A HN 0.724 nan 8.150 nan 0.000 0.444 87 W N 0.757 122.174 121.300 0.196 0.000 2.350 87 W HA -0.116 4.544 4.660 -0.000 0.000 0.289 87 W C 2.471 179.015 176.519 0.042 0.000 1.215 87 W CA 1.754 59.106 57.345 0.011 0.000 1.236 87 W CB -1.075 28.128 29.460 -0.428 0.000 1.130 87 W HN 0.306 nan 8.180 nan 0.000 0.541 88 T N -0.886 113.786 114.554 0.197 0.000 2.995 88 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 88 T C 1.844 176.574 174.700 0.051 0.000 1.091 88 T CA 1.777 63.896 62.100 0.031 0.000 1.128 88 T CB -0.120 68.777 68.868 0.048 0.000 0.891 88 T HN 0.009 nan 8.240 nan 0.000 0.492 89 S N 0.674 116.452 115.700 0.131 0.000 2.528 89 S HA 0.246 4.716 4.470 -0.000 0.000 0.219 89 S C 0.582 175.249 174.600 0.113 0.000 0.985 89 S CA -0.250 58.016 58.200 0.110 0.000 0.914 89 S CB -0.186 63.092 63.200 0.131 0.000 0.776 89 S HN 0.698 nan 8.310 nan 0.000 0.526 90 I N 0.604 121.266 120.570 0.154 0.000 2.488 90 I HA 0.379 4.549 4.170 -0.000 0.000 0.299 90 I C -0.189 175.971 176.117 0.073 0.000 0.984 90 I CA -0.608 60.779 61.300 0.144 0.000 1.250 90 I CB 0.830 38.971 38.000 0.235 0.000 1.389 90 I HN -0.188 nan 8.210 nan 0.000 0.488 91 E N 5.217 125.453 120.200 0.060 0.000 2.373 91 E HA 0.109 4.459 4.350 -0.000 0.000 0.267 91 E C 0.579 177.189 176.600 0.017 0.000 1.032 91 E CA -0.116 56.299 56.400 0.025 0.000 0.889 91 E CB 0.980 30.696 29.700 0.026 0.000 0.984 91 E HN 0.660 nan 8.360 nan 0.000 0.425 92 R N 2.175 122.662 120.500 -0.021 0.000 2.134 92 R HA -0.240 4.100 4.340 -0.000 0.000 0.248 92 R C 2.131 178.438 176.300 0.012 0.000 1.143 92 R CA 2.430 58.511 56.100 -0.032 0.000 0.957 92 R CB -0.128 30.144 30.300 -0.046 0.000 0.867 92 R HN 0.493 nan 8.270 nan 0.000 0.441 93 K N 0.780 121.192 120.400 0.020 0.000 2.519 93 K HA -0.143 4.177 4.320 -0.000 0.000 0.196 93 K C 0.581 177.216 176.600 0.057 0.000 1.041 93 K CA 1.379 57.686 56.287 0.033 0.000 0.954 93 K CB 0.073 32.588 32.500 0.026 0.000 0.774 93 K HN 0.283 nan 8.250 nan 0.000 0.480 94 R N -0.406 120.138 120.500 0.074 0.000 2.577 94 R HA 0.245 4.585 4.340 -0.000 0.000 0.344 94 R C 0.437 176.830 176.300 0.154 0.000 1.037 94 R CA 0.122 56.285 56.100 0.104 0.000 1.102 94 R CB 0.746 31.106 30.300 0.100 0.000 1.313 94 R HN 0.284 nan 8.270 nan 0.000 0.561 95 G N 0.456 109.345 108.800 0.147 0.000 2.157 95 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.239 95 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.239 95 G C 0.395 175.443 174.900 0.247 0.000 0.982 95 G CA -0.257 44.972 45.100 0.215 0.000 0.650 95 G HN 0.602 nan 8.290 nan 0.000 0.527 96 G N -1.251 107.619 108.800 0.116 0.000 2.535 96 G HA2 0.596 4.556 3.960 -0.000 0.000 0.282 96 G HA3 0.596 4.556 3.960 -0.000 0.000 0.282 96 G C 0.817 175.480 174.900 -0.395 0.000 1.350 96 G CA -0.093 44.985 45.100 -0.036 0.000 1.039 96 G HN 0.391 nan 8.290 nan 0.000 0.509 97 L N 0.053 120.921 121.223 -0.592 0.000 2.425 97 L HA 0.341 4.681 4.340 -0.000 0.000 0.215 97 L C 1.856 178.559 176.870 -0.279 0.000 1.065 97 L CA 1.471 55.966 54.840 -0.574 0.000 0.842 97 L CB -0.976 40.640 42.059 -0.739 0.000 1.033 97 L HN 1.109 nan 8.230 nan 0.000 0.474 98 G N -0.294 108.400 108.800 -0.176 0.000 2.806 98 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.236 98 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.236 98 G C -0.247 174.597 174.900 -0.093 0.000 1.387 98 G CA -0.611 44.432 45.100 -0.095 0.000 0.884 98 G HN 0.141 nan 8.290 nan 0.000 0.560 99 Q N -0.280 119.485 119.800 -0.057 0.000 2.304 99 Q HA 0.193 4.533 4.340 -0.000 0.000 0.301 99 Q C 0.768 176.731 176.000 -0.061 0.000 1.063 99 Q CA 0.626 56.401 55.803 -0.047 0.000 0.947 99 Q CB 0.469 29.190 28.738 -0.029 0.000 1.201 99 Q HN 0.487 nan 8.270 nan 0.000 0.389 100 M N 2.638 122.205 119.600 -0.056 0.000 2.472 100 M HA 0.232 4.712 4.480 -0.000 0.000 0.331 100 M C 0.300 176.585 176.300 -0.025 0.000 1.170 100 M CA -0.237 55.030 55.300 -0.056 0.000 1.009 100 M CB 1.050 33.604 32.600 -0.076 0.000 1.672 100 M HN 0.495 nan 8.290 nan 0.000 0.453 101 N N 0.679 119.373 118.700 -0.009 0.000 2.203 101 N HA 0.225 4.965 4.740 -0.000 0.000 0.207 101 N C -0.835 174.688 175.510 0.021 0.000 1.130 101 N CA -0.017 53.040 53.050 0.012 0.000 0.861 101 N CB 0.741 39.245 38.487 0.027 0.000 1.005 101 N HN 0.292 nan 8.380 nan 0.000 0.507 102 I N 0.814 121.388 120.570 0.006 0.000 2.545 102 I HA 0.395 4.564 4.170 -0.000 0.000 0.292 102 I C -2.345 173.757 176.117 -0.025 0.000 1.040 102 I CA -3.287 58.013 61.300 0.001 0.000 1.068 102 I CB 1.868 39.872 38.000 0.007 0.000 1.251 102 I HN -0.199 nan 8.210 nan 0.000 0.424 103 P HA 0.409 nan 4.420 nan 0.000 0.272 103 P C -0.885 176.353 177.300 -0.103 0.000 1.230 103 P CA -0.104 62.981 63.100 -0.025 0.000 0.788 103 P CB 0.587 32.302 31.700 0.024 0.000 0.949 104 I N 1.830 122.334 120.570 -0.110 0.000 2.503 104 I HA 0.221 4.391 4.170 -0.000 0.000 0.282 104 I C -0.106 175.935 176.117 -0.127 0.000 1.059 104 I CA -0.742 60.428 61.300 -0.217 0.000 1.081 104 I CB 1.034 38.806 38.000 -0.380 0.000 1.210 104 I HN 0.120 nan 8.210 nan 0.000 0.450 105 L N 5.067 126.182 121.223 -0.180 0.000 2.483 105 L HA 0.359 4.699 4.340 -0.000 0.000 0.275 105 L C 0.733 177.613 176.870 0.017 0.000 1.220 105 L CA 0.055 54.823 54.840 -0.120 0.000 0.833 105 L CB 0.504 42.393 42.059 -0.284 0.000 1.102 105 L HN 0.700 nan 8.230 nan 0.000 0.490 106 A N 1.846 124.662 122.820 -0.007 0.000 2.536 106 A HA 0.301 4.621 4.320 -0.000 0.000 0.329 106 A C -0.605 176.927 177.584 -0.087 0.000 1.321 106 A CA -0.581 51.426 52.037 -0.050 0.000 0.804 106 A CB 0.047 18.952 19.000 -0.157 0.000 1.126 106 A HN 0.677 nan 8.150 nan 0.000 0.480 107 D N 2.686 123.037 120.400 -0.081 0.000 2.524 107 D HA 0.138 4.777 4.640 -0.000 0.000 0.222 107 D C 0.517 176.781 176.300 -0.061 0.000 1.142 107 D CA -0.301 53.663 54.000 -0.060 0.000 0.973 107 D CB 0.583 41.362 40.800 -0.036 0.000 1.025 107 D HN 0.462 nan 8.370 nan 0.000 0.519 108 K N 0.453 120.812 120.400 -0.068 0.000 2.209 108 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 108 K C 1.755 178.329 176.600 -0.044 0.000 1.048 108 K CA 1.620 57.869 56.287 -0.064 0.000 0.940 108 K CB 0.075 32.537 32.500 -0.063 0.000 0.729 108 K HN 0.494 nan 8.250 nan 0.000 0.451 109 T N -1.449 113.086 114.554 -0.032 0.000 3.043 109 T HA 0.053 4.403 4.350 -0.000 0.000 0.263 109 T C 0.649 175.335 174.700 -0.023 0.000 1.094 109 T CA 0.236 62.323 62.100 -0.022 0.000 1.127 109 T CB -0.053 68.809 68.868 -0.010 0.000 0.905 109 T HN 0.153 nan 8.240 nan 0.000 0.490 110 K N -0.744 119.642 120.400 -0.024 0.000 3.446 110 K HA -0.216 4.104 4.320 -0.000 0.000 0.312 110 K C 1.494 178.088 176.600 -0.009 0.000 1.329 110 K CA 0.521 56.793 56.287 -0.025 0.000 0.935 110 K CB -2.789 29.689 32.500 -0.038 0.000 1.281 110 K HN 0.584 nan 8.250 nan 0.000 0.457 111 C N 0.469 119.773 119.300 0.006 0.000 2.413 111 C HA -0.154 4.306 4.460 -0.000 0.000 0.276 111 C C 2.530 177.550 174.990 0.050 0.000 1.236 111 C CA 1.094 60.126 59.018 0.022 0.000 1.735 111 C CB -0.879 26.884 27.740 0.037 0.000 2.031 111 C HN 0.433 nan 8.230 nan 0.000 0.474 112 I N 1.388 122.008 120.570 0.084 0.000 2.163 112 I HA -0.248 3.922 4.170 -0.000 0.000 0.240 112 I C 2.632 178.839 176.117 0.150 0.000 1.081 112 I CA 1.912 63.318 61.300 0.176 0.000 1.353 112 I CB -0.515 37.561 38.000 0.127 0.000 1.054 112 I HN 0.322 nan 8.210 nan 0.000 0.407 113 M N 0.377 119.982 119.600 0.008 0.000 2.213 113 M HA -0.197 4.283 4.480 -0.000 0.000 0.263 113 M C 2.207 178.415 176.300 -0.153 0.000 1.062 113 M CA 1.746 56.879 55.300 -0.279 0.000 1.105 113 M CB -0.639 31.806 32.600 -0.258 0.000 1.385 113 M HN 0.061 nan 8.290 nan 0.000 0.417 114 K N 0.348 120.710 120.400 -0.064 0.000 2.032 114 K HA -0.092 4.228 4.320 -0.000 0.000 0.209 114 K C 2.326 178.888 176.600 -0.062 0.000 1.048 114 K CA 1.612 57.867 56.287 -0.052 0.000 0.927 114 K CB -0.182 32.299 32.500 -0.032 0.000 0.712 114 K HN 0.180 nan 8.250 nan 0.000 0.441 115 S N -0.217 115.453 115.700 -0.049 0.000 2.383 115 S HA -0.135 4.335 4.470 -0.000 0.000 0.229 115 S C 1.350 175.754 174.600 -0.327 0.000 1.030 115 S CA 1.236 59.350 58.200 -0.142 0.000 1.002 115 S CB -0.164 62.981 63.200 -0.093 0.000 0.829 115 S HN 0.298 nan 8.310 nan 0.000 0.467 116 Y N 0.656 120.808 120.300 -0.247 0.000 2.466 116 Y HA 0.283 4.832 4.550 -0.000 0.000 0.272 116 Y C 1.666 177.455 175.900 -0.185 0.000 1.169 116 Y CA 0.026 57.895 58.100 -0.384 0.000 1.285 116 Y CB -0.090 37.923 38.460 -0.744 0.000 1.078 116 Y HN 0.310 nan 8.280 nan 0.000 0.523 117 G N 0.802 109.574 108.800 -0.047 0.000 2.249 117 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.273 117 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.273 117 G C 0.445 175.385 174.900 0.067 0.000 1.036 117 G CA 0.675 45.784 45.100 0.015 0.000 0.824 117 G HN 0.623 nan 8.290 nan 0.000 0.504 118 V N -2.875 117.036 119.914 -0.004 0.000 3.070 118 V HA 0.611 4.731 4.120 -0.000 0.000 0.345 118 V C 0.865 176.958 176.094 -0.001 0.000 1.403 118 V CA -0.490 61.844 62.300 0.056 0.000 1.155 118 V CB 0.460 32.283 31.823 -0.000 0.000 1.140 118 V HN 0.413 nan 8.190 nan 0.000 0.505 119 L N 2.988 124.187 121.223 -0.040 0.000 2.349 119 L HA 0.449 4.789 4.340 -0.000 0.000 0.275 119 L C 0.546 177.362 176.870 -0.089 0.000 1.115 119 L CA -0.338 54.449 54.840 -0.088 0.000 0.820 119 L CB 1.362 43.380 42.059 -0.068 0.000 1.135 119 L HN 0.551 nan 8.230 nan 0.000 0.445 120 K N 4.489 124.744 120.400 -0.242 0.000 2.300 120 K HA 0.194 4.514 4.320 -0.000 0.000 0.264 120 K C 0.355 176.883 176.600 -0.119 0.000 1.083 120 K CA -0.603 55.548 56.287 -0.227 0.000 0.958 120 K CB 1.205 33.352 32.500 -0.587 0.000 1.318 120 K HN 0.552 nan 8.250 nan 0.000 0.448 121 E N 2.660 122.830 120.200 -0.049 0.000 2.187 121 E HA -0.245 4.105 4.350 -0.000 0.000 0.199 121 E C 1.056 177.636 176.600 -0.034 0.000 1.004 121 E CA 1.884 58.263 56.400 -0.035 0.000 0.813 121 E CB 0.282 29.974 29.700 -0.013 0.000 0.736 121 E HN 0.833 nan 8.360 nan 0.000 0.468 122 E N 0.164 120.347 120.200 -0.027 0.000 2.204 122 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 122 E C 0.917 177.498 176.600 -0.032 0.000 0.989 122 E CA 0.974 57.363 56.400 -0.019 0.000 0.824 122 E CB 0.010 29.709 29.700 -0.001 0.000 0.756 122 E HN 0.211 nan 8.360 nan 0.000 0.477 123 D N -0.573 119.792 120.400 -0.059 0.000 2.479 123 D HA 0.119 4.759 4.640 -0.000 0.000 0.221 123 D C 1.126 177.385 176.300 -0.069 0.000 1.104 123 D CA 0.875 54.839 54.000 -0.060 0.000 0.849 123 D CB 1.264 42.021 40.800 -0.072 0.000 1.072 123 D HN 0.346 nan 8.370 nan 0.000 0.502 124 G N 1.334 110.085 108.800 -0.082 0.000 2.141 124 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.242 124 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.242 124 G C 0.390 175.233 174.900 -0.095 0.000 0.982 124 G CA 0.565 45.619 45.100 -0.076 0.000 0.662 124 G HN 0.439 nan 8.290 nan 0.000 0.527 125 V N -3.216 116.621 119.914 -0.128 0.000 3.155 125 V HA 1.008 5.128 4.120 -0.000 0.000 0.313 125 V C 0.349 176.334 176.094 -0.183 0.000 1.162 125 V CA -0.676 61.542 62.300 -0.135 0.000 1.048 125 V CB 1.682 33.436 31.823 -0.115 0.000 1.092 125 V HN 1.765 nan 8.190 nan 0.000 0.447 126 A N 0.431 123.171 122.820 -0.133 0.000 2.306 126 A HA 0.770 5.090 4.320 -0.000 0.000 0.314 126 A C -0.643 176.913 177.584 -0.047 0.000 1.164 126 A CA -0.563 51.411 52.037 -0.104 0.000 0.822 126 A CB 0.243 19.238 19.000 -0.010 0.000 1.130 126 A HN 0.850 nan 8.150 nan 0.000 0.496 127 Y N 0.377 120.704 120.300 0.046 0.000 2.260 127 Y HA 0.204 4.754 4.550 -0.000 0.000 0.339 127 Y C 1.292 177.281 175.900 0.148 0.000 1.317 127 Y CA -0.044 58.107 58.100 0.085 0.000 1.514 127 Y CB 0.625 39.122 38.460 0.062 0.000 1.382 127 Y HN 0.587 nan 8.280 nan 0.000 0.581 128 R N 1.299 122.018 120.500 0.364 0.000 3.688 128 R HA 0.119 4.459 4.340 -0.000 0.000 0.194 128 R C -0.062 176.393 176.300 0.259 0.000 1.677 128 R CA -0.273 56.013 56.100 0.310 0.000 1.351 128 R CB -0.726 29.724 30.300 0.252 0.000 1.338 128 R HN 0.654 nan 8.270 nan 0.000 0.731 129 G N 1.443 110.439 108.800 0.326 0.000 2.395 129 G HA2 0.432 4.392 3.960 -0.000 0.000 0.283 129 G HA3 0.432 4.392 3.960 -0.000 0.000 0.283 129 G C -0.967 174.049 174.900 0.194 0.000 1.178 129 G CA -0.478 44.749 45.100 0.212 0.000 0.837 129 G HN 0.379 nan 8.290 nan 0.000 0.518 130 L N 1.479 122.538 121.223 -0.273 0.000 2.436 130 L HA 0.812 5.152 4.340 -0.000 0.000 0.268 130 L C -1.621 174.955 176.870 -0.489 0.000 0.974 130 L CA -0.896 53.874 54.840 -0.116 0.000 0.826 130 L CB 1.642 43.719 42.059 0.029 0.000 1.291 130 L HN 0.439 nan 8.230 nan 0.000 0.406 131 F N 4.767 124.802 119.950 0.142 0.000 2.565 131 F HA 0.566 5.093 4.527 -0.000 0.000 0.313 131 F C -0.313 175.545 175.800 0.097 0.000 1.091 131 F CA -0.577 57.508 58.000 0.140 0.000 0.915 131 F CB 2.039 41.154 39.000 0.193 0.000 1.208 131 F HN 0.153 nan 8.300 nan 0.000 0.453 132 I N 4.959 125.682 120.570 0.254 0.000 2.359 132 I HA 0.316 4.486 4.170 -0.000 0.000 0.284 132 I C -0.772 175.437 176.117 0.153 0.000 1.018 132 I CA -0.531 60.881 61.300 0.187 0.000 1.173 132 I CB 0.684 38.762 38.000 0.131 0.000 1.326 132 I HN 0.310 nan 8.210 nan 0.000 0.462 133 I N 5.013 125.670 120.570 0.145 0.000 2.440 133 I HA 0.242 4.412 4.170 -0.000 0.000 0.294 133 I C 0.150 176.224 176.117 -0.072 0.000 0.995 133 I CA -0.371 60.956 61.300 0.046 0.000 1.306 133 I CB 1.014 39.036 38.000 0.036 0.000 1.407 133 I HN 0.530 nan 8.210 nan 0.000 0.501 134 D N 6.532 126.724 120.400 -0.348 0.000 2.437 134 D HA 0.345 4.985 4.640 -0.000 0.000 0.259 134 D C -2.354 173.508 176.300 -0.730 0.000 1.118 134 D CA -2.138 51.248 54.000 -1.024 0.000 1.017 134 D CB 0.500 40.565 40.800 -1.226 0.000 1.120 134 D HN 0.103 nan 8.370 nan 0.000 0.541 135 P HA -0.128 nan 4.420 nan 0.000 0.218 135 P C 0.484 177.628 177.300 -0.259 0.000 1.146 135 P CA 1.619 64.447 63.100 -0.453 0.000 0.813 135 P CB 0.085 31.546 31.700 -0.398 0.000 0.778 136 K N -0.453 119.789 120.400 -0.263 0.000 2.417 136 K HA 0.086 4.406 4.320 -0.000 0.000 0.196 136 K C 0.276 176.801 176.600 -0.124 0.000 1.023 136 K CA 0.082 56.279 56.287 -0.151 0.000 1.122 136 K CB -0.015 32.413 32.500 -0.120 0.000 0.850 136 K HN 0.092 nan 8.250 nan 0.000 0.521 137 Q N 0.111 119.824 119.800 -0.146 0.000 2.503 137 Q HA -0.163 4.177 4.340 -0.000 0.000 0.267 137 Q C -0.888 175.074 176.000 -0.064 0.000 1.030 137 Q CA 0.605 56.353 55.803 -0.091 0.000 1.041 137 Q CB -1.973 26.726 28.738 -0.065 0.000 1.406 137 Q HN 0.427 nan 8.270 nan 0.000 0.524 138 N N 0.876 119.524 118.700 -0.087 0.000 2.466 138 N HA 0.450 5.190 4.740 -0.000 0.000 0.294 138 N C -0.281 175.216 175.510 -0.022 0.000 1.129 138 N CA -0.804 52.227 53.050 -0.032 0.000 0.931 138 N CB 1.216 39.692 38.487 -0.018 0.000 1.193 138 N HN 0.062 nan 8.380 nan 0.000 0.500 139 L N 1.716 122.960 121.223 0.034 0.000 2.360 139 L HA 0.198 4.538 4.340 -0.000 0.000 0.276 139 L C 0.990 177.879 176.870 0.032 0.000 1.121 139 L CA 0.584 55.469 54.840 0.075 0.000 0.845 139 L CB 0.100 42.232 42.059 0.122 0.000 1.143 139 L HN 0.522 nan 8.230 nan 0.000 0.452 140 R N 2.687 123.177 120.500 -0.017 0.000 2.531 140 R HA 0.222 4.562 4.340 -0.000 0.000 0.316 140 R C -0.579 175.681 176.300 -0.067 0.000 0.955 140 R CA -0.222 55.809 56.100 -0.115 0.000 1.120 140 R CB 0.767 30.852 30.300 -0.358 0.000 1.361 140 R HN 0.659 nan 8.270 nan 0.000 0.534 141 Q N 1.037 120.859 119.800 0.037 0.000 2.327 141 Q HA 0.386 4.726 4.340 -0.000 0.000 0.265 141 Q C -1.807 174.274 176.000 0.135 0.000 0.993 141 Q CA -0.328 55.550 55.803 0.125 0.000 0.885 141 Q CB 1.559 30.382 28.738 0.142 0.000 1.379 141 Q HN 0.071 nan 8.270 nan 0.000 0.408 142 I N 3.149 123.774 120.570 0.092 0.000 2.509 142 I HA 0.629 4.799 4.170 -0.000 0.000 0.293 142 I C -0.804 175.242 176.117 -0.119 0.000 1.020 142 I CA -0.893 60.393 61.300 -0.023 0.000 1.088 142 I CB 2.473 40.540 38.000 0.111 0.000 1.267 142 I HN 0.713 nan 8.210 nan 0.000 0.430 143 T N 5.033 119.398 114.554 -0.315 0.000 3.031 143 T HA 0.484 4.834 4.350 -0.000 0.000 0.305 143 T C -0.654 173.930 174.700 -0.193 0.000 0.985 143 T CA -0.493 61.502 62.100 -0.175 0.000 1.008 143 T CB 1.960 70.771 68.868 -0.095 0.000 1.005 143 T HN 0.227 nan 8.240 nan 0.000 0.444 144 V N 3.849 123.706 119.914 -0.095 0.000 2.525 144 V HA 0.497 4.617 4.120 -0.000 0.000 0.299 144 V C -0.307 175.766 176.094 -0.035 0.000 1.034 144 V CA -0.976 61.294 62.300 -0.050 0.000 0.863 144 V CB 1.820 33.621 31.823 -0.036 0.000 0.999 144 V HN 0.836 nan 8.190 nan 0.000 0.423 145 N N 2.221 120.930 118.700 0.015 0.000 2.405 145 N HA 0.340 5.080 4.740 -0.000 0.000 0.299 145 N C -0.972 174.550 175.510 0.019 0.000 1.075 145 N CA -0.802 52.258 53.050 0.017 0.000 0.884 145 N CB 1.939 40.464 38.487 0.062 0.000 1.194 145 N HN 0.743 nan 8.380 nan 0.000 0.491 146 D N 1.157 121.543 120.400 -0.023 0.000 2.362 146 D HA 0.012 4.652 4.640 -0.000 0.000 0.238 146 D C 1.405 177.809 176.300 0.174 0.000 1.212 146 D CA -0.008 54.006 54.000 0.022 0.000 0.902 146 D CB 0.902 41.704 40.800 0.004 0.000 1.180 146 D HN 0.376 nan 8.370 nan 0.000 0.445 147 L N 1.812 123.204 121.223 0.281 0.000 2.127 147 L HA -0.096 4.244 4.340 -0.000 0.000 0.211 147 L C -0.636 176.343 176.870 0.183 0.000 1.089 147 L CA 0.859 55.846 54.840 0.245 0.000 0.757 147 L CB -1.531 40.666 42.059 0.230 0.000 0.899 147 L HN 0.455 nan 8.230 nan 0.000 0.434 148 P HA 0.002 nan 4.420 nan 0.000 0.236 148 P C 0.054 177.417 177.300 0.105 0.000 1.177 148 P CA 0.782 63.956 63.100 0.123 0.000 0.773 148 P CB 0.225 31.982 31.700 0.096 0.000 0.878 149 V N -0.016 119.958 119.914 0.099 0.000 2.448 149 V HA 0.610 4.730 4.120 -0.000 0.000 0.295 149 V C 0.871 177.016 176.094 0.084 0.000 1.025 149 V CA -0.878 61.468 62.300 0.076 0.000 0.859 149 V CB 1.396 33.251 31.823 0.054 0.000 0.988 149 V HN 0.010 nan 8.190 nan 0.000 0.431 150 G N 3.722 112.565 108.800 0.071 0.000 2.537 150 G HA2 0.512 4.472 3.960 -0.000 0.000 0.273 150 G HA3 0.512 4.472 3.960 -0.000 0.000 0.273 150 G C -0.139 174.787 174.900 0.044 0.000 1.189 150 G CA -0.521 44.619 45.100 0.067 0.000 0.881 150 G HN 0.658 nan 8.290 nan 0.000 0.535 151 R N -0.739 119.784 120.500 0.038 0.000 2.531 151 R HA 0.310 4.650 4.340 -0.000 0.000 0.260 151 R C -0.595 175.686 176.300 -0.032 0.000 1.144 151 R CA -0.517 55.596 56.100 0.021 0.000 1.171 151 R CB 0.767 31.098 30.300 0.052 0.000 1.199 151 R HN 0.507 nan 8.270 nan 0.000 0.594 152 D N 0.293 120.673 120.400 -0.034 0.000 2.471 152 D HA 0.098 4.738 4.640 -0.000 0.000 0.245 152 D C 0.698 176.938 176.300 -0.100 0.000 1.116 152 D CA -0.238 53.722 54.000 -0.067 0.000 0.853 152 D CB 1.873 42.654 40.800 -0.032 0.000 1.123 152 D HN 0.152 nan 8.370 nan 0.000 0.540 153 V N 3.745 123.522 119.914 -0.229 0.000 2.469 153 V HA -0.213 3.906 4.120 -0.000 0.000 0.251 153 V C 1.782 177.839 176.094 -0.063 0.000 1.064 153 V CA 1.556 63.673 62.300 -0.305 0.000 1.066 153 V CB -0.201 31.315 31.823 -0.512 0.000 0.667 153 V HN 0.615 nan 8.190 nan 0.000 0.461 154 D N -0.420 119.938 120.400 -0.072 0.000 2.178 154 D HA -0.170 4.470 4.640 -0.000 0.000 0.202 154 D C 2.152 178.447 176.300 -0.008 0.000 0.974 154 D CA 1.226 55.195 54.000 -0.052 0.000 0.841 154 D CB 0.061 40.821 40.800 -0.066 0.000 0.953 154 D HN 0.486 nan 8.370 nan 0.000 0.478 155 E N 1.301 121.511 120.200 0.016 0.000 2.152 155 E HA -0.039 4.311 4.350 -0.000 0.000 0.192 155 E C 1.912 178.577 176.600 0.109 0.000 0.983 155 E CA 0.999 57.429 56.400 0.049 0.000 0.818 155 E CB -0.180 29.545 29.700 0.043 0.000 0.758 155 E HN 0.132 nan 8.360 nan 0.000 0.467 156 A N 0.864 123.783 122.820 0.166 0.000 1.933 156 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 156 A C 2.285 180.043 177.584 0.289 0.000 1.175 156 A CA 1.242 53.454 52.037 0.292 0.000 0.628 156 A CB -0.703 18.581 19.000 0.472 0.000 0.814 156 A HN 0.397 nan 8.150 nan 0.000 0.444 157 L N -1.029 120.284 121.223 0.150 0.000 2.027 157 L HA -0.163 4.177 4.340 -0.000 0.000 0.206 157 L C 2.822 179.676 176.870 -0.026 0.000 1.074 157 L CA 1.904 56.674 54.840 -0.117 0.000 0.745 157 L CB -0.455 41.446 42.059 -0.263 0.000 0.898 157 L HN 0.515 nan 8.230 nan 0.000 0.433 158 R N -0.033 120.482 120.500 0.025 0.000 2.083 158 R HA -0.196 4.144 4.340 -0.000 0.000 0.237 158 R C 2.342 178.722 176.300 0.135 0.000 1.137 158 R CA 1.441 57.587 56.100 0.077 0.000 0.951 158 R CB -0.214 30.123 30.300 0.061 0.000 0.851 158 R HN 0.337 nan 8.270 nan 0.000 0.434 159 L N -0.055 121.256 121.223 0.147 0.000 2.046 159 L HA -0.162 4.177 4.340 -0.000 0.000 0.208 159 L C 2.467 179.486 176.870 0.248 0.000 1.077 159 L CA 0.890 55.853 54.840 0.206 0.000 0.747 159 L CB -0.387 41.838 42.059 0.277 0.000 0.896 159 L HN 0.067 nan 8.230 nan 0.000 0.432 160 V N -0.024 119.990 119.914 0.167 0.000 2.295 160 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 160 V C 2.528 178.547 176.094 -0.126 0.000 1.049 160 V CA 1.827 64.136 62.300 0.015 0.000 1.024 160 V CB -0.481 31.362 31.823 0.033 0.000 0.648 160 V HN 0.403 nan 8.190 nan 0.000 0.447 161 K N -0.108 120.276 120.400 -0.027 0.000 2.063 161 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 161 K C 2.289 178.875 176.600 -0.024 0.000 1.048 161 K CA 1.479 57.781 56.287 0.025 0.000 0.928 161 K CB -0.419 32.180 32.500 0.164 0.000 0.713 161 K HN 0.492 nan 8.250 nan 0.000 0.442 162 A N 0.710 123.473 122.820 -0.094 0.000 1.877 162 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 162 A C 1.953 179.271 177.584 -0.443 0.000 1.186 162 A CA 1.346 53.055 52.037 -0.547 0.000 0.620 162 A CB -0.761 17.956 19.000 -0.472 0.000 0.822 162 A HN 0.224 nan 8.150 nan 0.000 0.443 163 F N -0.184 119.616 119.950 -0.250 0.000 2.234 163 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 163 F C 2.730 178.393 175.800 -0.228 0.000 1.087 163 F CA 1.700 59.582 58.000 -0.195 0.000 1.340 163 F CB -0.269 38.623 39.000 -0.180 0.000 1.031 163 F HN 0.268 nan 8.300 nan 0.000 0.500 164 Q N -0.868 118.794 119.800 -0.230 0.000 2.124 164 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 164 Q C 2.094 178.119 176.000 0.042 0.000 0.977 164 Q CA 1.612 57.330 55.803 -0.141 0.000 0.850 164 Q CB -0.352 28.256 28.738 -0.217 0.000 0.901 164 Q HN 0.449 nan 8.270 nan 0.000 0.429 165 F N -0.185 119.654 119.950 -0.186 0.000 2.186 165 F HA -0.177 4.349 4.527 -0.000 0.000 0.299 165 F C 1.881 177.580 175.800 -0.169 0.000 1.090 165 F CA 0.857 58.718 58.000 -0.232 0.000 1.307 165 F CB 0.073 38.779 39.000 -0.490 0.000 1.019 165 F HN -0.173 nan 8.300 nan 0.000 0.489 166 V N -0.063 119.875 119.914 0.041 0.000 2.453 166 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 166 V C 2.169 178.312 176.094 0.081 0.000 1.048 166 V CA 1.773 64.090 62.300 0.029 0.000 1.049 166 V CB -0.469 31.325 31.823 -0.049 0.000 0.672 166 V HN 0.243 nan 8.190 nan 0.000 0.457 167 E N -0.266 120.029 120.200 0.157 0.000 2.478 167 E HA -0.143 4.207 4.350 -0.000 0.000 0.198 167 E C 1.988 178.662 176.600 0.122 0.000 1.046 167 E CA 0.513 57.026 56.400 0.189 0.000 0.870 167 E CB 0.144 30.047 29.700 0.338 0.000 0.818 167 E HN 0.509 nan 8.360 nan 0.000 0.527 168 K N -0.659 119.801 120.400 0.100 0.000 2.391 168 K HA -0.001 4.319 4.320 -0.000 0.000 0.197 168 K C 0.652 177.198 176.600 -0.091 0.000 1.087 168 K CA 0.290 56.608 56.287 0.053 0.000 1.012 168 K CB 0.432 33.002 32.500 0.116 0.000 0.925 168 K HN 0.046 nan 8.250 nan 0.000 0.547 169 H N -1.646 117.286 119.070 -0.230 0.000 3.170 169 H HA 0.268 4.824 4.556 -0.000 0.000 0.264 169 H C 0.807 176.070 175.328 -0.109 0.000 1.113 169 H CA 0.472 56.384 56.048 -0.226 0.000 1.194 169 H CB 1.557 31.056 29.762 -0.438 0.000 1.553 169 H HN 0.357 nan 8.280 nan 0.000 0.538 170 G N 0.675 109.500 108.800 0.042 0.000 2.196 170 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.268 170 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.268 170 G C 0.272 175.195 174.900 0.039 0.000 0.975 170 G CA 0.622 45.741 45.100 0.033 0.000 0.648 170 G HN 0.466 nan 8.290 nan 0.000 0.538 171 E N -0.773 119.465 120.200 0.063 0.000 2.283 171 E HA 0.565 4.914 4.350 -0.000 0.000 0.267 171 E C -0.068 176.543 176.600 0.019 0.000 1.045 171 E CA -0.714 55.725 56.400 0.065 0.000 0.884 171 E CB 1.926 31.715 29.700 0.150 0.000 1.106 171 E HN 0.058 nan 8.360 nan 0.000 0.408 172 V N 1.624 121.512 119.914 -0.044 0.000 2.612 172 V HA 0.151 4.271 4.120 -0.000 0.000 0.301 172 V C -0.391 175.562 176.094 -0.235 0.000 1.046 172 V CA -0.711 61.510 62.300 -0.131 0.000 0.946 172 V CB 1.622 33.373 31.823 -0.120 0.000 1.003 172 V HN 0.836 nan 8.190 nan 0.000 0.459 173 C N 6.591 125.670 119.300 -0.369 0.000 2.303 173 C HA 0.458 4.918 4.460 -0.000 0.000 0.341 173 C C -1.509 173.326 174.990 -0.257 0.000 1.244 173 C CA -1.062 57.644 59.018 -0.521 0.000 1.765 173 C CB -0.096 27.082 27.740 -0.936 0.000 2.379 173 C HN 0.728 nan 8.230 nan 0.000 0.530 174 P HA 0.236 nan 4.420 nan 0.000 0.280 174 P C -0.269 177.042 177.300 0.020 0.000 1.278 174 P CA -0.201 62.852 63.100 -0.079 0.000 0.787 174 P CB 0.403 32.073 31.700 -0.049 0.000 1.163 175 A N 0.936 123.777 122.820 0.034 0.000 2.462 175 A HA 0.207 4.527 4.320 -0.000 0.000 0.243 175 A C 0.651 178.277 177.584 0.071 0.000 1.076 175 A CA 0.025 52.090 52.037 0.046 0.000 0.773 175 A CB -0.954 18.072 19.000 0.043 0.000 1.010 175 A HN 0.687 nan 8.150 nan 0.000 0.493 176 N N -1.029 117.707 118.700 0.061 0.000 2.863 176 N HA -0.187 4.553 4.740 -0.000 0.000 0.245 176 N C -0.318 175.216 175.510 0.041 0.000 1.001 176 N CA 1.500 54.574 53.050 0.040 0.000 0.901 176 N CB -2.072 36.422 38.487 0.012 0.000 1.124 176 N HN 0.870 nan 8.380 nan 0.000 0.582 177 W N 2.971 124.211 121.300 -0.100 0.000 2.493 177 W HA 0.006 4.665 4.660 -0.000 0.000 0.337 177 W C 0.392 176.819 176.519 -0.155 0.000 1.234 177 W CA 0.799 58.056 57.345 -0.147 0.000 1.286 177 W CB 0.387 29.722 29.460 -0.209 0.000 1.188 177 W HN -0.052 nan 8.180 nan 0.000 0.564 178 K N 7.211 127.003 120.400 -1.014 0.000 2.385 178 K HA 0.376 4.695 4.320 -0.000 0.000 0.248 178 K C -2.454 173.101 176.600 -1.743 0.000 0.955 178 K CA -2.054 53.601 56.287 -1.054 0.000 0.816 178 K CB 1.565 33.751 32.500 -0.523 0.000 1.250 178 K HN 0.086 nan 8.250 nan 0.000 0.434 179 P HA -0.079 nan 4.420 nan 0.000 0.262 179 P C 0.621 177.566 177.300 -0.592 0.000 1.182 179 P CA 1.142 63.672 63.100 -0.951 0.000 0.761 179 P CB 0.315 31.784 31.700 -0.385 0.000 0.795 180 G N 1.907 110.462 108.800 -0.408 0.000 2.232 180 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.226 180 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.226 180 G C 0.046 174.804 174.900 -0.236 0.000 0.996 180 G CA -0.284 44.681 45.100 -0.226 0.000 0.626 180 G HN 0.491 nan 8.290 nan 0.000 0.509 181 D N 1.291 121.437 120.400 -0.425 0.000 2.360 181 D HA 0.502 5.142 4.640 -0.000 0.000 0.242 181 D C 0.691 176.959 176.300 -0.053 0.000 1.184 181 D CA 0.006 53.837 54.000 -0.280 0.000 0.930 181 D CB 0.489 41.041 40.800 -0.413 0.000 1.161 181 D HN 0.346 nan 8.370 nan 0.000 0.447 182 K N 0.244 120.665 120.400 0.035 0.000 2.349 182 K HA 0.327 4.647 4.320 -0.000 0.000 0.289 182 K C 0.273 177.040 176.600 0.278 0.000 1.064 182 K CA -0.519 55.847 56.287 0.132 0.000 0.947 182 K CB -0.103 32.427 32.500 0.051 0.000 1.007 182 K HN 0.311 nan 8.250 nan 0.000 0.478 183 T N 0.103 114.788 114.554 0.220 0.000 2.922 183 T HA 0.731 5.081 4.350 -0.000 0.000 0.281 183 T C 0.143 174.907 174.700 0.107 0.000 1.005 183 T CA -1.152 61.024 62.100 0.126 0.000 0.982 183 T CB 1.000 69.905 68.868 0.062 0.000 1.158 183 T HN 0.725 nan 8.240 nan 0.000 0.566 184 M N -0.872 118.703 119.600 -0.041 0.000 2.704 184 M HA 0.646 5.126 4.480 -0.000 0.000 0.284 184 M C -1.711 174.564 176.300 -0.043 0.000 1.275 184 M CA -1.091 54.173 55.300 -0.059 0.000 0.811 184 M CB 2.194 34.643 32.600 -0.252 0.000 1.741 184 M HN 0.393 nan 8.290 nan 0.000 0.458 185 K N 1.275 121.659 120.400 -0.026 0.000 2.156 185 K HA 0.440 4.760 4.320 -0.000 0.000 0.271 185 K C -2.278 174.313 176.600 -0.015 0.000 0.995 185 K CA -1.647 54.636 56.287 -0.006 0.000 0.890 185 K CB 1.413 33.923 32.500 0.016 0.000 1.073 185 K HN 0.386 nan 8.250 nan 0.000 0.454 186 P HA -0.040 nan 4.420 nan 0.000 0.277 186 P C -1.038 176.272 177.300 0.017 0.000 1.617 186 P CA 0.466 63.566 63.100 -0.001 0.000 0.829 186 P CB -0.143 31.556 31.700 -0.001 0.000 1.774 187 D N -0.488 119.927 120.400 0.026 0.000 2.738 187 D HA 0.211 4.851 4.640 -0.000 0.000 0.237 187 D C -2.200 174.133 176.300 0.054 0.000 1.123 187 D CA -2.418 51.603 54.000 0.035 0.000 0.856 187 D CB 2.721 43.539 40.800 0.029 0.000 1.552 187 D HN -0.248 nan 8.370 nan 0.000 0.480 188 P HA -0.152 nan 4.420 nan 0.000 0.212 188 P C 0.855 178.208 177.300 0.088 0.000 1.178 188 P CA 1.586 64.732 63.100 0.076 0.000 0.915 188 P CB 0.451 32.183 31.700 0.054 0.000 0.788 189 E N -0.207 120.032 120.200 0.065 0.000 2.000 189 E HA -0.208 4.141 4.350 -0.000 0.000 0.199 189 E C 1.976 178.616 176.600 0.068 0.000 1.011 189 E CA 1.275 57.714 56.400 0.064 0.000 0.836 189 E CB -0.558 29.170 29.700 0.046 0.000 0.778 189 E HN 0.101 nan 8.360 nan 0.000 0.462 190 K N 0.604 121.034 120.400 0.051 0.000 2.588 190 K HA -0.147 4.173 4.320 -0.000 0.000 0.196 190 K C 1.490 178.113 176.600 0.038 0.000 1.044 190 K CA 1.269 57.581 56.287 0.041 0.000 0.934 190 K CB -0.033 32.486 32.500 0.032 0.000 0.773 190 K HN 0.156 nan 8.250 nan 0.000 0.489 191 S N -1.210 114.524 115.700 0.056 0.000 2.524 191 S HA 0.131 4.601 4.470 -0.000 0.000 0.215 191 S C 1.133 175.760 174.600 0.044 0.000 0.986 191 S CA -0.421 57.791 58.200 0.020 0.000 0.911 191 S CB 0.314 63.550 63.200 0.060 0.000 0.805 191 S HN 0.094 nan 8.310 nan 0.000 0.501 192 K N 2.310 122.792 120.400 0.136 0.000 2.362 192 K HA -0.069 4.251 4.320 -0.000 0.000 0.200 192 K C 2.005 178.675 176.600 0.117 0.000 1.046 192 K CA 1.308 57.720 56.287 0.207 0.000 0.952 192 K CB -0.293 32.302 32.500 0.158 0.000 0.753 192 K HN 0.904 nan 8.250 nan 0.000 0.466 193 E N -0.616 119.612 120.200 0.047 0.000 2.274 193 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 193 E C 1.783 178.362 176.600 -0.034 0.000 0.996 193 E CA 0.683 57.093 56.400 0.015 0.000 0.840 193 E CB -0.349 29.361 29.700 0.017 0.000 0.772 193 E HN 0.403 nan 8.360 nan 0.000 0.491 194 Y N 0.377 120.525 120.300 -0.253 0.000 2.314 194 Y HA -0.002 4.548 4.550 -0.000 0.000 0.294 194 Y C 1.331 177.022 175.900 -0.349 0.000 1.119 194 Y CA 0.968 58.848 58.100 -0.367 0.000 1.179 194 Y CB 0.064 38.178 38.460 -0.578 0.000 1.025 194 Y HN -0.080 nan 8.280 nan 0.000 0.541 195 F N 0.469 120.527 119.950 0.180 0.000 2.502 195 F HA 0.163 4.690 4.527 -0.000 0.000 0.298 195 F C 1.990 177.786 175.800 -0.006 0.000 1.111 195 F CA 0.596 58.657 58.000 0.101 0.000 1.445 195 F CB -0.998 38.080 39.000 0.129 0.000 1.081 195 F HN 0.032 nan 8.300 nan 0.000 0.558 196 G N 0.676 109.530 108.800 0.089 0.000 2.852 196 G HA2 0.422 4.382 3.960 -0.000 0.000 0.280 196 G HA3 0.422 4.382 3.960 -0.000 0.000 0.280 196 G C 0.034 174.900 174.900 -0.056 0.000 0.731 196 G CA 0.641 45.756 45.100 0.025 0.000 2.037 196 G HN 0.586 nan 8.290 nan 0.000 0.560 197 A N 0.000 122.787 122.820 -0.054 0.000 2.254 197 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 197 A CA 0.000 51.967 52.037 -0.116 0.000 0.836 197 A CB 0.000 18.903 19.000 -0.161 0.000 0.831 197 A HN 0.000 nan 8.150 nan 0.000 0.486