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 3mqt_1_W DATA FIRST_RESID 5 DATA SEQUENCE ANIVSVEFIP VNVAXXXXSE NTVIVKVTDE NGVYGLGEAD GPPECMKAFS DATA SEQUENCE EIENEHKWLN NIKEAVIGRD PLEFRANYNR MYDTTKWIGM RGLGLFAISG DATA SEQUENCE IDMALYDLAG KQLGVPAYKL MGGAQKAQLT PYFTLYPSVA ADATLSEIVE DATA SEQUENCE AYKPLIAKAK ERGAKAVKVC IIPNDKVSDK EIVAYLRELR EVIGWDMDMM DATA SEQUENCE VDCLYRWTDW QKARWTFRQL EDIDLYFIEA CLQHDDLIGH QKLAAAINTR DATA SEQUENCE LCGAEMSTTR FEAQEWLEKT GISVVQSDYN RCGGVTELLR IMDICEHHNA DATA SEQUENCE QLMPHNWKTG ITAAAARHFG IVCHISEYVE YLHPDFWNGT LTQQLTLNEP DATA SEQUENCE KIIDGAIEVS DKPGLGIELN IEFVEQVTGH KF 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.575 177.584 -0.014 0.000 1.274 5 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 5 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 6 N N -0.372 118.322 118.700 -0.010 0.000 2.483 6 N HA 0.540 5.281 4.740 0.000 0.000 0.269 6 N C -0.406 175.105 175.510 0.001 0.000 1.209 6 N CA -0.435 52.609 53.050 -0.010 0.000 0.969 6 N CB 0.733 39.215 38.487 -0.010 0.000 1.173 6 N HN 0.565 nan 8.380 nan 0.000 0.475 7 I N 1.103 121.676 120.570 0.004 0.000 2.529 7 I HA -0.035 4.135 4.170 0.000 0.000 0.284 7 I C 0.929 177.056 176.117 0.018 0.000 1.082 7 I CA 0.102 61.414 61.300 0.019 0.000 1.406 7 I CB 1.113 39.130 38.000 0.027 0.000 1.405 7 I HN 0.365 nan 8.210 nan 0.000 0.548 8 V N 4.498 124.426 119.914 0.024 0.000 3.572 8 V HA 0.188 4.309 4.120 0.000 0.000 0.260 8 V C 0.337 176.441 176.094 0.017 0.000 1.324 8 V CA 0.896 63.206 62.300 0.016 0.000 1.068 8 V CB 0.656 32.487 31.823 0.014 0.000 0.837 8 V HN 0.888 nan 8.190 nan 0.000 0.450 9 S N -1.096 114.621 115.700 0.028 0.000 2.537 9 S HA 0.744 5.214 4.470 0.000 0.000 0.271 9 S C -1.398 173.233 174.600 0.052 0.000 1.148 9 S CA -0.575 57.641 58.200 0.027 0.000 0.868 9 S CB 2.017 65.222 63.200 0.008 0.000 1.115 9 S HN 0.021 nan 8.310 nan 0.000 0.461 10 V N 1.545 121.499 119.914 0.066 0.000 2.638 10 V HA 0.687 4.807 4.120 0.000 0.000 0.306 10 V C -0.609 175.573 176.094 0.147 0.000 1.052 10 V CA -0.405 61.971 62.300 0.127 0.000 0.885 10 V CB 1.606 33.530 31.823 0.168 0.000 0.999 10 V HN 1.019 nan 8.190 nan 0.000 0.424 11 E N 3.313 123.625 120.200 0.187 0.000 2.246 11 E HA 0.517 4.867 4.350 0.000 0.000 0.266 11 E C -1.746 175.054 176.600 0.333 0.000 0.880 11 E CA -0.561 55.949 56.400 0.184 0.000 0.762 11 E CB 1.641 31.356 29.700 0.024 0.000 1.180 11 E HN 0.591 nan 8.360 nan 0.000 0.416 12 F N 5.250 125.216 119.950 0.026 0.000 2.350 12 F HA 0.389 4.916 4.527 -0.000 0.000 0.365 12 F C 0.064 175.885 175.800 0.036 0.000 1.122 12 F CA -0.788 57.241 58.000 0.049 0.000 1.139 12 F CB 0.765 39.809 39.000 0.073 0.000 1.220 12 F HN 0.319 nan 8.300 nan 0.000 0.499 13 I N 6.420 127.058 120.570 0.113 0.000 2.307 13 I HA 0.249 4.419 4.170 0.000 0.000 0.287 13 I C -2.362 173.801 176.117 0.077 0.000 1.054 13 I CA -2.222 59.127 61.300 0.082 0.000 1.218 13 I CB 0.610 38.647 38.000 0.061 0.000 1.398 13 I HN 0.247 nan 8.210 nan 0.000 0.475 14 P HA 0.076 nan 4.420 nan 0.000 0.268 14 P C -0.550 176.781 177.300 0.052 0.000 1.204 14 P CA -0.039 63.105 63.100 0.074 0.000 0.768 14 P CB 0.872 32.618 31.700 0.077 0.000 0.842 15 V N 4.182 124.126 119.914 0.050 0.000 2.454 15 V HA 0.257 4.377 4.120 0.000 0.000 0.267 15 V C -0.234 175.886 176.094 0.044 0.000 0.993 15 V CA -0.458 61.865 62.300 0.038 0.000 0.836 15 V CB 0.754 32.612 31.823 0.058 0.000 1.055 15 V HN 0.540 nan 8.190 nan 0.000 0.452 16 N N 2.558 121.275 118.700 0.028 0.000 2.399 16 N HA 0.562 5.303 4.740 0.000 0.000 0.295 16 N C -1.012 174.514 175.510 0.027 0.000 1.048 16 N CA -0.191 52.882 53.050 0.038 0.000 0.886 16 N CB 2.494 41.003 38.487 0.036 0.000 1.185 16 N HN 0.314 nan 8.380 nan 0.000 0.487 17 V N 2.455 122.400 119.914 0.052 0.000 2.398 17 V HA 0.509 4.629 4.120 0.000 0.000 0.286 17 V C 0.684 176.806 176.094 0.045 0.000 1.026 17 V CA -0.798 61.534 62.300 0.053 0.000 0.868 17 V CB 0.944 32.831 31.823 0.107 0.000 0.982 17 V HN 0.801 nan 8.190 nan 0.000 0.443 24 E N 2.032 122.296 120.200 0.107 0.000 2.220 24 E HA 0.664 5.014 4.350 0.000 0.000 0.256 24 E C -0.705 175.957 176.600 0.103 0.000 0.881 24 E CA -0.386 56.087 56.400 0.122 0.000 0.766 24 E CB 0.598 30.371 29.700 0.122 0.000 1.187 24 E HN 0.780 nan 8.360 nan 0.000 0.419 25 N N 1.733 120.492 118.700 0.098 0.000 2.823 25 N HA 0.558 5.298 4.740 0.000 0.000 0.251 25 N C -1.339 174.212 175.510 0.068 0.000 1.392 25 N CA -0.802 52.297 53.050 0.082 0.000 0.864 25 N CB 2.154 40.686 38.487 0.074 0.000 1.481 25 N HN 0.278 nan 8.380 nan 0.000 0.508 26 T N -1.127 113.463 114.554 0.060 0.000 2.731 26 T HA 0.649 4.999 4.350 0.000 0.000 0.300 26 T C -1.996 172.727 174.700 0.039 0.000 1.283 26 T CA -0.531 61.594 62.100 0.041 0.000 1.005 26 T CB 1.198 70.082 68.868 0.026 0.000 1.420 26 T HN 0.374 nan 8.240 nan 0.000 0.503 27 V N 2.878 122.799 119.914 0.011 0.000 2.380 27 V HA 0.486 4.606 4.120 0.000 0.000 0.286 27 V C -0.108 175.939 176.094 -0.077 0.000 1.015 27 V CA -0.716 61.577 62.300 -0.012 0.000 0.834 27 V CB 1.043 32.858 31.823 -0.013 0.000 1.009 27 V HN 0.711 nan 8.190 nan 0.000 0.428 28 I N 4.838 125.388 120.570 -0.033 0.000 2.496 28 I HA 0.222 4.392 4.170 0.000 0.000 0.285 28 I C -0.092 175.951 176.117 -0.123 0.000 1.080 28 I CA -0.117 61.165 61.300 -0.031 0.000 1.404 28 I CB 1.278 39.322 38.000 0.074 0.000 1.403 28 I HN 0.261 nan 8.210 nan 0.000 0.539 29 V N 7.377 127.192 119.914 -0.164 0.000 2.370 29 V HA 0.296 4.416 4.120 0.000 0.000 0.283 29 V C 0.104 176.194 176.094 -0.006 0.000 1.023 29 V CA -0.652 61.526 62.300 -0.204 0.000 0.857 29 V CB 1.287 32.909 31.823 -0.334 0.000 0.985 29 V HN 0.625 nan 8.190 nan 0.000 0.443 30 K N 4.519 124.935 120.400 0.028 0.000 2.450 30 K HA 0.668 4.988 4.320 0.000 0.000 0.257 30 K C -1.639 175.008 176.600 0.079 0.000 0.953 30 K CA -0.451 55.868 56.287 0.054 0.000 0.844 30 K CB 1.908 34.351 32.500 -0.096 0.000 1.103 30 K HN 0.490 nan 8.250 nan 0.000 0.429 31 V N 3.626 123.622 119.914 0.136 0.000 2.384 31 V HA 0.339 4.459 4.120 0.000 0.000 0.287 31 V C -0.388 175.796 176.094 0.150 0.000 1.020 31 V CA -0.635 61.742 62.300 0.129 0.000 0.850 31 V CB 1.651 33.552 31.823 0.130 0.000 0.987 31 V HN 0.802 nan 8.190 nan 0.000 0.436 32 T N 4.009 118.630 114.554 0.111 0.000 2.829 32 T HA 0.488 4.838 4.350 0.000 0.000 0.280 32 T C -0.421 174.326 174.700 0.077 0.000 0.999 32 T CA -0.602 61.571 62.100 0.122 0.000 0.983 32 T CB 1.595 70.513 68.868 0.083 0.000 0.968 32 T HN 0.893 nan 8.240 nan 0.000 0.446 33 D N 1.002 121.445 120.400 0.071 0.000 2.529 33 D HA 0.206 4.846 4.640 0.000 0.000 0.273 33 D C 0.893 177.213 176.300 0.033 0.000 1.197 33 D CA -0.776 53.249 54.000 0.041 0.000 1.070 33 D CB 0.605 41.422 40.800 0.027 0.000 1.134 33 D HN 0.463 nan 8.370 nan 0.000 0.590 34 E N -1.174 119.037 120.200 0.020 0.000 2.338 34 E HA -0.083 4.267 4.350 0.000 0.000 0.197 34 E C 0.623 177.233 176.600 0.018 0.000 1.007 34 E CA 0.543 56.953 56.400 0.015 0.000 0.849 34 E CB -0.053 29.652 29.700 0.007 0.000 0.774 34 E HN 0.347 nan 8.360 nan 0.000 0.506 35 N N -0.488 118.225 118.700 0.021 0.000 2.236 35 N HA 0.032 4.772 4.740 0.000 0.000 0.196 35 N C 0.925 176.457 175.510 0.037 0.000 1.114 35 N CA 0.754 53.817 53.050 0.022 0.000 0.859 35 N CB 1.529 40.024 38.487 0.014 0.000 0.982 35 N HN 0.220 nan 8.380 nan 0.000 0.493 36 G N 0.622 109.453 108.800 0.053 0.000 2.159 36 G HA2 -0.281 3.679 3.960 0.000 0.000 0.256 36 G HA3 -0.281 3.679 3.960 0.000 0.000 0.256 36 G C 0.150 175.125 174.900 0.126 0.000 0.977 36 G CA 0.245 45.398 45.100 0.089 0.000 0.652 36 G HN 0.183 nan 8.290 nan 0.000 0.531 37 V N 0.961 120.915 119.914 0.067 0.000 2.715 37 V HA 0.549 4.670 4.120 0.000 0.000 0.299 37 V C 0.335 176.475 176.094 0.076 0.000 1.054 37 V CA 0.423 62.727 62.300 0.007 0.000 1.077 37 V CB 0.484 32.289 31.823 -0.030 0.000 0.972 37 V HN 0.721 nan 8.190 nan 0.000 0.484 38 Y N 1.406 121.738 120.300 0.052 0.000 2.524 38 Y HA 0.878 5.428 4.550 0.000 0.000 0.347 38 Y C 0.023 175.966 175.900 0.072 0.000 1.005 38 Y CA -1.187 56.948 58.100 0.058 0.000 1.025 38 Y CB 1.607 40.104 38.460 0.062 0.000 1.275 38 Y HN 0.718 nan 8.280 nan 0.000 0.460 39 G N 2.697 111.635 108.800 0.230 0.000 2.417 39 G HA2 0.652 4.612 3.960 0.000 0.000 0.334 39 G HA3 0.652 4.612 3.960 0.000 0.000 0.334 39 G C -1.686 173.374 174.900 0.268 0.000 1.150 39 G CA -1.213 43.993 45.100 0.178 0.000 0.923 39 G HN 0.759 nan 8.290 nan 0.000 0.485 40 L N 0.914 122.267 121.223 0.216 0.000 2.329 40 L HA 0.778 5.119 4.340 0.000 0.000 0.279 40 L C 0.684 177.617 176.870 0.105 0.000 1.014 40 L CA -0.668 54.283 54.840 0.185 0.000 0.814 40 L CB 2.088 44.270 42.059 0.205 0.000 1.257 40 L HN 0.719 nan 8.230 nan 0.000 0.424 41 G N 1.511 110.351 108.800 0.066 0.000 2.798 41 G HA2 0.741 4.701 3.960 0.000 0.000 0.286 41 G HA3 0.741 4.701 3.960 0.000 0.000 0.286 41 G C -1.716 173.169 174.900 -0.025 0.000 1.389 41 G CA -0.412 44.704 45.100 0.027 0.000 0.894 41 G HN 0.628 nan 8.290 nan 0.000 0.488 42 E N -1.241 118.935 120.200 -0.040 0.000 2.340 42 E HA 0.673 5.023 4.350 0.000 0.000 0.273 42 E C -0.799 175.761 176.600 -0.068 0.000 0.891 42 E CA -1.154 55.202 56.400 -0.074 0.000 0.757 42 E CB 2.333 32.005 29.700 -0.047 0.000 1.231 42 E HN 0.703 nan 8.360 nan 0.000 0.439 43 A N 2.146 124.904 122.820 -0.103 0.000 2.312 43 A HA 0.401 4.721 4.320 0.000 0.000 0.326 43 A C -0.632 176.957 177.584 0.008 0.000 1.172 43 A CA -0.671 51.353 52.037 -0.021 0.000 0.821 43 A CB 1.202 20.191 19.000 -0.019 0.000 1.166 43 A HN 0.714 nan 8.150 nan 0.000 0.493 44 D N 0.098 120.488 120.400 -0.017 0.000 2.358 44 D HA 0.559 5.199 4.640 0.000 0.000 0.244 44 D C 0.563 176.922 176.300 0.099 0.000 1.163 44 D CA 1.579 55.523 54.000 -0.094 0.000 0.945 44 D CB 1.071 41.606 40.800 -0.442 0.000 1.152 44 D HN 1.294 nan 8.370 nan 0.000 0.451 45 G N 1.047 109.914 108.800 0.112 0.000 2.392 45 G HA2 0.032 3.992 3.960 0.000 0.000 0.677 45 G HA3 0.032 3.992 3.960 0.000 0.000 0.677 45 G C -2.902 172.087 174.900 0.149 0.000 1.334 45 G CA -1.084 44.161 45.100 0.243 0.000 0.961 45 G HN 0.468 nan 8.290 nan 0.000 0.616 46 P HA 0.261 nan 4.420 nan 0.000 0.266 46 P C -1.892 175.473 177.300 0.109 0.000 1.215 46 P CA -0.952 62.209 63.100 0.102 0.000 0.763 46 P CB 0.726 32.478 31.700 0.087 0.000 0.806 47 P HA -0.171 nan 4.420 nan 0.000 0.216 47 P C 1.381 178.754 177.300 0.122 0.000 1.153 47 P CA 1.504 64.671 63.100 0.111 0.000 0.848 47 P CB 0.049 31.801 31.700 0.087 0.000 0.787 48 E N -1.058 119.200 120.200 0.097 0.000 2.106 48 E HA -0.165 4.185 4.350 0.000 0.000 0.192 48 E C 2.185 178.845 176.600 0.100 0.000 0.984 48 E CA 0.799 57.253 56.400 0.090 0.000 0.806 48 E CB -1.397 28.343 29.700 0.066 0.000 0.750 48 E HN 0.229 nan 8.360 nan 0.000 0.458 49 C N 0.901 120.261 119.300 0.100 0.000 2.429 49 C HA -0.119 4.341 4.460 0.000 0.000 0.277 49 C C 2.575 177.652 174.990 0.145 0.000 1.262 49 C CA 0.667 59.748 59.018 0.105 0.000 1.733 49 C CB -0.753 27.039 27.740 0.086 0.000 2.010 49 C HN 0.331 nan 8.230 nan 0.000 0.483 50 M N 0.752 120.456 119.600 0.173 0.000 2.175 50 M HA -0.087 4.394 4.480 0.000 0.000 0.264 50 M C 2.103 178.590 176.300 0.313 0.000 1.063 50 M CA 1.645 57.100 55.300 0.258 0.000 1.119 50 M CB -1.617 31.169 32.600 0.310 0.000 1.377 50 M HN 0.494 nan 8.290 nan 0.000 0.415 51 K N 0.665 121.225 120.400 0.267 0.000 2.020 51 K HA -0.143 4.177 4.320 0.000 0.000 0.212 51 K C 2.023 178.658 176.600 0.058 0.000 1.050 51 K CA 1.934 58.327 56.287 0.177 0.000 0.929 51 K CB -0.171 32.419 32.500 0.150 0.000 0.714 51 K HN 0.232 nan 8.250 nan 0.000 0.443 52 A N 0.403 123.270 122.820 0.079 0.000 1.908 52 A HA -0.193 4.128 4.320 0.000 0.000 0.218 52 A C 2.081 179.684 177.584 0.031 0.000 1.181 52 A CA 1.645 53.708 52.037 0.044 0.000 0.627 52 A CB -0.889 18.146 19.000 0.059 0.000 0.818 52 A HN 0.572 nan 8.150 nan 0.000 0.445 53 F N 1.631 121.533 119.950 -0.081 0.000 2.186 53 F HA -0.162 4.366 4.527 0.000 0.000 0.299 53 F C 2.650 178.321 175.800 -0.214 0.000 1.090 53 F CA 1.937 59.871 58.000 -0.110 0.000 1.307 53 F CB -0.122 38.836 39.000 -0.070 0.000 1.019 53 F HN 0.312 nan 8.300 nan 0.000 0.489 54 S N -0.789 114.818 115.700 -0.155 0.000 2.515 54 S HA -0.110 4.361 4.470 0.000 0.000 0.231 54 S C 1.133 175.534 174.600 -0.331 0.000 0.987 54 S CA 1.095 58.992 58.200 -0.504 0.000 0.936 54 S CB -0.528 61.884 63.200 -1.313 0.000 0.766 54 S HN 0.638 nan 8.310 nan 0.000 0.528 55 E N 0.975 121.043 120.200 -0.219 0.000 2.685 55 E HA 0.326 4.676 4.350 0.000 0.000 0.208 55 E C 0.075 176.585 176.600 -0.149 0.000 0.996 55 E CA -0.397 55.911 56.400 -0.154 0.000 1.054 55 E CB 0.420 30.064 29.700 -0.093 0.000 1.075 55 E HN 0.790 nan 8.360 nan 0.000 0.460 56 I N -1.832 118.611 120.570 -0.211 0.000 2.945 56 I HA 0.304 4.474 4.170 0.000 0.000 0.292 56 I C 0.393 176.410 176.117 -0.167 0.000 1.093 56 I CA -0.837 60.344 61.300 -0.198 0.000 1.336 56 I CB 0.726 38.553 38.000 -0.289 0.000 1.435 56 I HN -0.240 nan 8.210 nan 0.000 0.593 57 E N 2.534 122.653 120.200 -0.135 0.000 2.319 57 E HA 0.261 4.611 4.350 0.000 0.000 0.268 57 E C -0.759 175.759 176.600 -0.137 0.000 1.050 57 E CA -0.438 55.893 56.400 -0.116 0.000 0.878 57 E CB 0.605 30.253 29.700 -0.087 0.000 1.066 57 E HN 0.587 nan 8.360 nan 0.000 0.406 58 N N 2.438 121.063 118.700 -0.127 0.000 2.479 58 N HA 0.032 4.772 4.740 0.000 0.000 0.257 58 N C 0.174 175.604 175.510 -0.132 0.000 1.232 58 N CA 0.337 53.302 53.050 -0.142 0.000 0.920 58 N CB 0.930 39.344 38.487 -0.122 0.000 1.105 58 N HN 0.578 nan 8.380 nan 0.000 0.444 59 E N -0.435 119.662 120.200 -0.172 0.000 3.155 59 E HA 0.033 4.384 4.350 0.000 0.000 0.208 59 E C -0.464 176.095 176.600 -0.068 0.000 1.060 59 E CA 0.120 56.446 56.400 -0.124 0.000 1.522 59 E CB 0.593 30.216 29.700 -0.128 0.000 1.433 59 E HN 0.833 nan 8.360 nan 0.000 0.709 60 H N -1.698 117.286 119.070 -0.143 0.000 2.950 60 H HA 0.360 4.916 4.556 0.000 0.000 0.272 60 H C 0.350 175.547 175.328 -0.218 0.000 1.495 60 H CA -0.681 55.261 56.048 -0.177 0.000 1.183 60 H CB 0.905 30.552 29.762 -0.192 0.000 1.867 60 H HN -0.150 nan 8.280 nan 0.000 0.597 61 K N -0.515 119.791 120.400 -0.155 0.000 2.103 61 K HA -0.089 4.232 4.320 0.000 0.000 0.207 61 K C 0.052 176.359 176.600 -0.488 0.000 1.048 61 K CA 1.911 57.895 56.287 -0.505 0.000 0.930 61 K CB 0.018 31.907 32.500 -1.018 0.000 0.716 61 K HN 0.642 nan 8.250 nan 0.000 0.444 62 W N 0.614 121.985 121.300 0.118 0.000 3.239 62 W HA 0.255 4.917 4.660 0.002 0.000 0.368 62 W C -0.139 176.329 176.519 -0.085 0.000 1.154 62 W CA -0.395 57.005 57.345 0.092 0.000 1.860 62 W CB 0.127 29.762 29.460 0.292 0.000 1.094 62 W HN 0.015 nan 8.180 nan 0.000 0.643 63 L N 2.688 123.706 121.223 -0.341 0.000 2.490 63 L HA 0.372 4.713 4.340 0.000 0.000 0.256 63 L C -0.896 175.771 176.870 -0.339 0.000 1.089 63 L CA 0.094 54.700 54.840 -0.392 0.000 0.916 63 L CB 0.111 41.747 42.059 -0.705 0.000 1.188 63 L HN -0.222 nan 8.230 nan 0.000 0.476 64 N N 2.020 120.591 118.700 -0.215 0.000 2.380 64 N HA 0.264 5.004 4.740 0.000 0.000 0.290 64 N C -0.963 174.431 175.510 -0.194 0.000 1.236 64 N CA -0.799 52.138 53.050 -0.188 0.000 0.780 64 N CB 1.896 40.297 38.487 -0.143 0.000 1.438 64 N HN 0.477 nan 8.380 nan 0.000 0.491 65 N N 1.515 120.105 118.700 -0.183 0.000 2.411 65 N HA -0.052 4.689 4.740 0.000 0.000 0.261 65 N C 1.100 176.520 175.510 -0.150 0.000 1.248 65 N CA 0.082 53.013 53.050 -0.198 0.000 0.885 65 N CB 0.746 39.137 38.487 -0.159 0.000 1.062 65 N HN 0.610 nan 8.380 nan 0.000 0.471 66 I N 4.423 124.894 120.570 -0.164 0.000 2.264 66 I HA -0.288 3.882 4.170 0.000 0.000 0.248 66 I C 1.802 177.909 176.117 -0.016 0.000 1.111 66 I CA 1.474 62.742 61.300 -0.054 0.000 1.382 66 I CB 0.127 38.148 38.000 0.034 0.000 1.060 66 I HN 0.614 nan 8.210 nan 0.000 0.418 67 K N 0.294 120.670 120.400 -0.041 0.000 2.211 67 K HA -0.169 4.151 4.320 0.000 0.000 0.203 67 K C 1.788 178.387 176.600 -0.001 0.000 1.050 67 K CA 1.221 57.509 56.287 0.002 0.000 0.945 67 K CB -0.147 32.345 32.500 -0.013 0.000 0.732 67 K HN 0.432 nan 8.250 nan 0.000 0.451 68 E N 0.599 120.782 120.200 -0.028 0.000 2.333 68 E HA -0.129 4.221 4.350 0.000 0.000 0.198 68 E C 1.746 178.338 176.600 -0.014 0.000 1.007 68 E CA 0.582 56.965 56.400 -0.028 0.000 0.845 68 E CB 0.004 29.674 29.700 -0.050 0.000 0.766 68 E HN 0.339 nan 8.360 nan 0.000 0.507 69 A N 0.602 123.422 122.820 -0.001 0.000 2.119 69 A HA -0.076 4.245 4.320 0.000 0.000 0.217 69 A C 2.224 179.825 177.584 0.028 0.000 1.153 69 A CA 1.232 53.279 52.037 0.016 0.000 0.692 69 A CB -0.038 18.980 19.000 0.030 0.000 0.799 69 A HN 0.235 nan 8.150 nan 0.000 0.458 70 V N -4.149 115.784 119.914 0.033 0.000 3.484 70 V HA 0.325 4.445 4.120 0.000 0.000 0.252 70 V C 0.598 176.707 176.094 0.025 0.000 1.282 70 V CA -0.635 61.688 62.300 0.038 0.000 1.104 70 V CB -0.563 31.300 31.823 0.066 0.000 0.868 70 V HN 0.140 nan 8.190 nan 0.000 0.457 71 I N 3.266 123.847 120.570 0.019 0.000 2.752 71 I HA 0.406 4.576 4.170 0.000 0.000 0.289 71 I C 1.675 177.794 176.117 0.003 0.000 1.197 71 I CA 1.743 63.050 61.300 0.011 0.000 1.432 71 I CB -0.387 37.615 38.000 0.003 0.000 1.359 71 I HN 0.643 nan 8.210 nan 0.000 0.571 72 G N 5.972 114.772 108.800 0.001 0.000 2.179 72 G HA2 -0.226 3.735 3.960 0.000 0.000 0.260 72 G HA3 -0.226 3.735 3.960 0.000 0.000 0.260 72 G C 0.534 175.429 174.900 -0.008 0.000 0.977 72 G CA -0.275 44.822 45.100 -0.005 0.000 0.641 72 G HN 0.512 nan 8.290 nan 0.000 0.533 73 R N 0.364 120.860 120.500 -0.007 0.000 2.674 73 R HA 0.518 4.858 4.340 0.000 0.000 0.266 73 R C -0.911 175.371 176.300 -0.030 0.000 1.016 73 R CA -0.890 55.200 56.100 -0.016 0.000 1.062 73 R CB 0.736 31.030 30.300 -0.010 0.000 1.142 73 R HN 0.216 nan 8.270 nan 0.000 0.517 74 D N 2.386 122.754 120.400 -0.053 0.000 2.313 74 D HA 0.151 4.791 4.640 0.000 0.000 0.239 74 D C -1.510 174.709 176.300 -0.136 0.000 1.142 74 D CA -2.164 51.787 54.000 -0.082 0.000 0.847 74 D CB 1.317 42.064 40.800 -0.089 0.000 1.082 74 D HN 0.091 nan 8.370 nan 0.000 0.480 75 P HA -0.101 nan 4.420 nan 0.000 0.228 75 P C 1.788 178.798 177.300 -0.483 0.000 1.151 75 P CA 0.306 63.294 63.100 -0.186 0.000 0.770 75 P CB 0.494 32.147 31.700 -0.077 0.000 0.786 76 L N 0.016 120.950 121.223 -0.481 0.000 2.201 76 L HA -0.072 4.268 4.340 0.000 0.000 0.212 76 L C 1.199 177.451 176.870 -1.031 0.000 1.105 76 L CA 1.170 55.559 54.840 -0.752 0.000 0.775 76 L CB -0.402 41.446 42.059 -0.353 0.000 0.913 76 L HN -0.008 nan 8.230 nan 0.000 0.440 77 E N 0.178 120.018 120.200 -0.600 0.000 2.346 77 E HA -0.038 4.313 4.350 0.000 0.000 0.317 77 E C 0.785 177.232 176.600 -0.255 0.000 1.404 77 E CA -0.308 55.887 56.400 -0.342 0.000 1.534 77 E CB 0.035 29.642 29.700 -0.155 0.000 1.309 77 E HN 0.302 nan 8.360 nan 0.000 0.499 78 F N 0.643 120.567 119.950 -0.043 0.000 2.065 78 F HA -0.262 4.266 4.527 0.000 0.000 0.298 78 F C 2.396 178.250 175.800 0.090 0.000 1.112 78 F CA 1.099 59.083 58.000 -0.026 0.000 1.212 78 F CB -0.364 38.587 39.000 -0.081 0.000 0.975 78 F HN 0.201 nan 8.300 nan 0.000 0.476 79 R N 0.450 121.095 120.500 0.243 0.000 2.062 79 R HA -0.046 4.294 4.340 0.000 0.000 0.231 79 R C 2.456 178.879 176.300 0.205 0.000 1.136 79 R CA 1.384 57.608 56.100 0.206 0.000 0.948 79 R CB -1.519 28.866 30.300 0.141 0.000 0.845 79 R HN 0.334 nan 8.270 nan 0.000 0.430 80 A N 1.254 124.152 122.820 0.131 0.000 1.940 80 A HA -0.202 4.118 4.320 0.000 0.000 0.219 80 A C 1.967 179.627 177.584 0.127 0.000 1.176 80 A CA 1.904 54.006 52.037 0.109 0.000 0.631 80 A CB -0.728 18.305 19.000 0.054 0.000 0.814 80 A HN 0.498 nan 8.150 nan 0.000 0.446 81 N N -2.242 116.535 118.700 0.127 0.000 2.135 81 N HA -0.147 4.593 4.740 0.000 0.000 0.186 81 N C 1.765 177.388 175.510 0.188 0.000 1.027 81 N CA 1.315 54.441 53.050 0.128 0.000 0.849 81 N CB -0.300 38.248 38.487 0.101 0.000 1.002 81 N HN 0.604 nan 8.380 nan 0.000 0.425 82 Y N 2.334 122.726 120.300 0.153 0.000 2.128 82 Y HA -0.232 4.318 4.550 0.000 0.000 0.284 82 Y C 1.926 177.939 175.900 0.189 0.000 1.154 82 Y CA 1.622 59.830 58.100 0.179 0.000 1.149 82 Y CB -0.202 38.360 38.460 0.169 0.000 0.976 82 Y HN 0.070 nan 8.280 nan 0.000 0.505 83 N N 0.116 119.013 118.700 0.328 0.000 2.166 83 N HA -0.153 4.588 4.740 0.000 0.000 0.186 83 N C 1.957 177.584 175.510 0.194 0.000 1.019 83 N CA 1.339 54.548 53.050 0.266 0.000 0.856 83 N CB -0.429 38.199 38.487 0.236 0.000 0.993 83 N HN 0.399 nan 8.380 nan 0.000 0.426 84 R N 0.207 120.792 120.500 0.142 0.000 2.062 84 R HA 0.122 4.462 4.340 0.000 0.000 0.229 84 R C 2.206 178.559 176.300 0.088 0.000 1.128 84 R CA 0.841 57.005 56.100 0.107 0.000 0.960 84 R CB -0.045 30.300 30.300 0.075 0.000 0.855 84 R HN 0.154 nan 8.270 nan 0.000 0.432 85 M N -0.825 118.811 119.600 0.060 0.000 2.080 85 M HA -0.248 4.232 4.480 0.000 0.000 0.260 85 M C 2.036 178.362 176.300 0.044 0.000 1.068 85 M CA 1.756 57.078 55.300 0.037 0.000 1.109 85 M CB -0.427 32.184 32.600 0.017 0.000 1.342 85 M HN 0.235 nan 8.290 nan 0.000 0.405 86 Y N 1.316 121.540 120.300 -0.127 0.000 2.145 86 Y HA -0.286 4.264 4.550 0.000 0.000 0.286 86 Y C 2.009 177.952 175.900 0.072 0.000 1.145 86 Y CA 1.871 59.930 58.100 -0.068 0.000 1.148 86 Y CB -0.144 38.248 38.460 -0.115 0.000 0.981 86 Y HN 0.251 nan 8.280 nan 0.000 0.507 87 D N -0.936 119.640 120.400 0.293 0.000 2.117 87 D HA -0.147 4.493 4.640 0.000 0.000 0.198 87 D C 2.221 178.640 176.300 0.199 0.000 0.982 87 D CA 2.068 56.238 54.000 0.283 0.000 0.828 87 D CB -0.746 40.222 40.800 0.280 0.000 0.967 87 D HN 0.523 nan 8.370 nan 0.000 0.464 88 T N -1.670 112.945 114.554 0.103 0.000 3.072 88 T HA -0.063 4.287 4.350 0.000 0.000 0.266 88 T C 1.627 176.341 174.700 0.024 0.000 1.127 88 T CA 1.442 63.562 62.100 0.034 0.000 1.107 88 T CB -0.287 68.574 68.868 -0.012 0.000 0.910 88 T HN 0.153 nan 8.240 nan 0.000 0.513 89 T N -2.420 112.153 114.554 0.032 0.000 3.084 89 T HA 0.389 4.739 4.350 0.000 0.000 0.270 89 T C 1.401 176.122 174.700 0.035 0.000 1.008 89 T CA -0.537 61.574 62.100 0.018 0.000 0.900 89 T CB 0.019 68.901 68.868 0.023 0.000 1.084 89 T HN 0.242 nan 8.240 nan 0.000 0.538 90 K N 0.726 121.152 120.400 0.043 0.000 2.066 90 K HA -0.217 4.103 4.320 0.000 0.000 0.221 90 K C 1.753 178.399 176.600 0.078 0.000 1.056 90 K CA 2.298 58.581 56.287 -0.007 0.000 0.950 90 K CB -0.354 32.222 32.500 0.125 0.000 0.726 90 K HN 0.495 nan 8.250 nan 0.000 0.456 91 W N 1.894 123.238 121.300 0.073 0.000 2.331 91 W HA -0.193 4.467 4.660 0.001 0.000 0.291 91 W C 1.557 178.095 176.519 0.032 0.000 1.214 91 W CA 1.788 59.184 57.345 0.085 0.000 1.228 91 W CB 0.056 29.660 29.460 0.241 0.000 1.135 91 W HN 0.201 nan 8.180 nan 0.000 0.537 92 I N -3.324 117.338 120.570 0.154 0.000 4.139 92 I HA 0.381 4.551 4.170 0.000 0.000 0.335 92 I C 1.212 177.388 176.117 0.098 0.000 1.327 92 I CA 0.487 61.853 61.300 0.110 0.000 1.112 92 I CB -0.454 37.636 38.000 0.149 0.000 1.058 92 I HN -0.196 nan 8.210 nan 0.000 0.396 93 G N 0.775 109.589 108.800 0.024 0.000 3.434 93 G HA2 0.401 4.361 3.960 0.000 0.000 0.197 93 G HA3 0.401 4.361 3.960 0.000 0.000 0.197 93 G C 0.522 175.340 174.900 -0.136 0.000 1.559 93 G CA 0.192 45.268 45.100 -0.039 0.000 0.852 93 G HN 0.244 nan 8.290 nan 0.000 0.682 94 M N -2.383 117.054 119.600 -0.271 0.000 2.814 94 M HA -0.191 4.289 4.480 0.000 0.000 0.150 94 M C 0.067 176.424 176.300 0.095 0.000 0.693 94 M CA 1.714 56.891 55.300 -0.205 0.000 0.575 94 M CB -0.458 32.042 32.600 -0.165 0.000 2.110 94 M HN 0.449 nan 8.290 nan 0.000 0.260 95 R N -0.301 120.214 120.500 0.026 0.000 2.799 95 R HA 0.671 5.012 4.340 0.000 0.000 0.270 95 R C 0.384 176.663 176.300 -0.035 0.000 1.010 95 R CA 0.057 56.198 56.100 0.068 0.000 0.916 95 R CB 0.986 31.330 30.300 0.074 0.000 1.228 95 R HN 0.783 nan 8.270 nan 0.000 0.469 96 G N 0.769 109.554 108.800 -0.025 0.000 2.509 96 G HA2 -0.344 3.616 3.960 0.000 0.000 0.259 96 G HA3 -0.344 3.616 3.960 0.000 0.000 0.259 96 G C 0.643 175.145 174.900 -0.662 0.000 1.169 96 G CA 0.281 45.263 45.100 -0.197 0.000 0.953 96 G HN 0.543 nan 8.290 nan 0.000 0.563 97 L N 1.219 121.922 121.223 -0.866 0.000 2.042 97 L HA 0.174 4.515 4.340 0.000 0.000 0.210 97 L C 3.020 179.269 176.870 -1.034 0.000 1.076 97 L CA 3.087 57.098 54.840 -1.381 0.000 0.749 97 L CB -0.838 40.775 42.059 -0.744 0.000 0.893 97 L HN 1.025 nan 8.230 nan 0.000 0.432 98 G N -0.313 108.091 108.800 -0.659 0.000 2.450 98 G HA2 -0.266 3.694 3.960 0.000 0.000 0.220 98 G HA3 -0.266 3.694 3.960 0.000 0.000 0.220 98 G C 1.523 176.281 174.900 -0.238 0.000 1.130 98 G CA 1.024 45.809 45.100 -0.526 0.000 0.760 98 G HN 0.395 nan 8.290 nan 0.000 0.557 99 L N -0.195 120.940 121.223 -0.146 0.000 2.217 99 L HA 0.112 4.452 4.340 0.000 0.000 0.211 99 L C 2.462 179.485 176.870 0.255 0.000 1.107 99 L CA 0.318 55.221 54.840 0.104 0.000 0.783 99 L CB -0.242 41.939 42.059 0.204 0.000 0.919 99 L HN 0.080 nan 8.230 nan 0.000 0.442 100 F N -0.048 119.888 119.950 -0.023 0.000 2.134 100 F HA -0.186 4.341 4.527 -0.001 0.000 0.299 100 F C 2.591 178.418 175.800 0.044 0.000 1.097 100 F CA 0.711 58.711 58.000 -0.000 0.000 1.264 100 F CB -1.696 37.283 39.000 -0.035 0.000 1.001 100 F HN 0.081 nan 8.300 nan 0.000 0.479 101 A N 0.718 123.645 122.820 0.178 0.000 1.877 101 A HA -0.154 4.166 4.320 0.000 0.000 0.216 101 A C 2.345 180.135 177.584 0.343 0.000 1.186 101 A CA 1.693 53.923 52.037 0.322 0.000 0.620 101 A CB -1.201 17.924 19.000 0.208 0.000 0.822 101 A HN 0.354 nan 8.150 nan 0.000 0.443 102 I N -0.046 120.670 120.570 0.242 0.000 2.286 102 I HA -0.237 3.934 4.170 0.000 0.000 0.248 102 I C 2.627 178.894 176.117 0.249 0.000 1.115 102 I CA 1.346 62.777 61.300 0.219 0.000 1.392 102 I CB -0.261 37.814 38.000 0.125 0.000 1.065 102 I HN 0.233 nan 8.210 nan 0.000 0.418 103 S N 0.774 116.622 115.700 0.247 0.000 2.356 103 S HA -0.125 4.345 4.470 0.000 0.000 0.223 103 S C 2.169 176.873 174.600 0.172 0.000 1.032 103 S CA 1.449 59.781 58.200 0.220 0.000 1.005 103 S CB -0.785 62.527 63.200 0.186 0.000 0.867 103 S HN 0.634 nan 8.310 nan 0.000 0.449 104 G N 1.566 110.443 108.800 0.128 0.000 2.418 104 G HA2 -0.133 3.827 3.960 0.000 0.000 0.217 104 G HA3 -0.133 3.827 3.960 0.000 0.000 0.217 104 G C 1.350 176.292 174.900 0.070 0.000 1.158 104 G CA 0.680 45.799 45.100 0.032 0.000 0.771 104 G HN 0.473 nan 8.290 nan 0.000 0.545 105 I N 0.739 121.403 120.570 0.157 0.000 2.142 105 I HA -0.137 4.033 4.170 0.000 0.000 0.240 105 I C 2.433 178.679 176.117 0.214 0.000 1.078 105 I CA 1.636 63.055 61.300 0.199 0.000 1.343 105 I CB -0.332 37.826 38.000 0.264 0.000 1.046 105 I HN 0.171 nan 8.210 nan 0.000 0.405 106 D N 0.857 121.411 120.400 0.257 0.000 2.116 106 D HA -0.294 4.346 4.640 0.000 0.000 0.193 106 D C 2.324 178.835 176.300 0.351 0.000 0.998 106 D CA 1.698 55.896 54.000 0.329 0.000 0.836 106 D CB -0.045 40.994 40.800 0.398 0.000 0.951 106 D HN 0.200 nan 8.370 nan 0.000 0.449 107 M N -0.001 119.752 119.600 0.256 0.000 2.073 107 M HA -0.234 4.246 4.480 0.000 0.000 0.258 107 M C 2.155 178.579 176.300 0.207 0.000 1.070 107 M CA 2.077 57.499 55.300 0.203 0.000 1.103 107 M CB -0.198 32.459 32.600 0.095 0.000 1.321 107 M HN 0.164 nan 8.290 nan 0.000 0.405 108 A N 0.555 123.473 122.820 0.164 0.000 1.948 108 A HA -0.186 4.135 4.320 0.000 0.000 0.220 108 A C 2.000 179.688 177.584 0.174 0.000 1.177 108 A CA 1.737 53.865 52.037 0.152 0.000 0.636 108 A CB -1.107 17.972 19.000 0.131 0.000 0.815 108 A HN 0.640 nan 8.150 nan 0.000 0.449 109 L N -2.314 119.028 121.223 0.198 0.000 2.093 109 L HA -0.200 4.140 4.340 0.000 0.000 0.208 109 L C 2.540 179.532 176.870 0.204 0.000 1.085 109 L CA 1.298 56.245 54.840 0.178 0.000 0.755 109 L CB -0.672 41.497 42.059 0.183 0.000 0.904 109 L HN 0.469 nan 8.230 nan 0.000 0.435 110 Y N -0.018 120.409 120.300 0.211 0.000 2.181 110 Y HA -0.292 4.258 4.550 0.000 0.000 0.288 110 Y C 2.483 178.413 175.900 0.049 0.000 1.146 110 Y CA 1.663 59.816 58.100 0.088 0.000 1.164 110 Y CB -0.379 38.002 38.460 -0.132 0.000 0.982 110 Y HN 0.206 nan 8.280 nan 0.000 0.515 111 D N -0.007 120.493 120.400 0.168 0.000 2.097 111 D HA -0.170 4.470 4.640 0.000 0.000 0.195 111 D C 2.089 178.420 176.300 0.053 0.000 0.989 111 D CA 0.954 54.995 54.000 0.069 0.000 0.827 111 D CB -0.303 40.536 40.800 0.066 0.000 0.966 111 D HN 0.191 nan 8.370 nan 0.000 0.456 112 L N 0.705 121.975 121.223 0.078 0.000 1.976 112 L HA 0.026 4.366 4.340 0.000 0.000 0.209 112 L C 2.237 179.129 176.870 0.036 0.000 1.071 112 L CA 2.381 57.250 54.840 0.048 0.000 0.746 112 L CB -1.289 40.811 42.059 0.068 0.000 0.890 112 L HN 0.055 nan 8.230 nan 0.000 0.432 113 A N -0.548 122.312 122.820 0.066 0.000 1.940 113 A HA -0.113 4.208 4.320 0.000 0.000 0.219 113 A C 2.312 179.927 177.584 0.052 0.000 1.176 113 A CA 1.722 53.787 52.037 0.046 0.000 0.631 113 A CB -1.607 17.433 19.000 0.065 0.000 0.814 113 A HN 0.578 nan 8.150 nan 0.000 0.446 114 G N -0.524 108.319 108.800 0.071 0.000 2.402 114 G HA2 -0.195 3.765 3.960 0.000 0.000 0.216 114 G HA3 -0.195 3.765 3.960 0.000 0.000 0.216 114 G C 1.669 176.566 174.900 -0.006 0.000 1.162 114 G CA 1.036 46.152 45.100 0.027 0.000 0.777 114 G HN 0.572 nan 8.290 nan 0.000 0.539 115 K N 0.071 120.462 120.400 -0.015 0.000 2.097 115 K HA -0.076 4.244 4.320 0.000 0.000 0.206 115 K C 2.733 179.315 176.600 -0.029 0.000 1.049 115 K CA 1.284 57.549 56.287 -0.037 0.000 0.933 115 K CB -0.144 32.313 32.500 -0.071 0.000 0.717 115 K HN 0.352 nan 8.250 nan 0.000 0.442 116 Q N 0.391 120.180 119.800 -0.020 0.000 2.050 116 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 116 Q C 1.933 177.924 176.000 -0.015 0.000 0.980 116 Q CA 1.228 57.020 55.803 -0.018 0.000 0.840 116 Q CB -0.018 28.709 28.738 -0.018 0.000 0.898 116 Q HN 0.306 nan 8.270 nan 0.000 0.424 117 L N -1.060 120.157 121.223 -0.010 0.000 2.509 117 L HA 0.182 4.522 4.340 0.000 0.000 0.222 117 L C 1.060 177.924 176.870 -0.010 0.000 1.123 117 L CA 0.318 55.153 54.840 -0.009 0.000 0.856 117 L CB -0.086 41.971 42.059 -0.003 0.000 0.985 117 L HN 0.369 nan 8.230 nan 0.000 0.456 118 G N 1.461 110.253 108.800 -0.013 0.000 2.225 118 G HA2 -0.210 3.750 3.960 0.000 0.000 0.264 118 G HA3 -0.210 3.750 3.960 0.000 0.000 0.264 118 G C 0.024 174.912 174.900 -0.020 0.000 1.060 118 G CA 0.288 45.379 45.100 -0.015 0.000 0.833 118 G HN 0.306 nan 8.290 nan 0.000 0.498 119 V N -3.231 116.666 119.914 -0.029 0.000 2.914 119 V HA 0.967 5.087 4.120 0.000 0.000 0.314 119 V C -2.268 173.771 176.094 -0.091 0.000 1.084 119 V CA -2.732 59.531 62.300 -0.061 0.000 0.963 119 V CB 2.486 34.271 31.823 -0.064 0.000 1.025 119 V HN 0.104 nan 8.190 nan 0.000 0.432 120 P HA 0.232 nan 4.420 nan 0.000 0.271 120 P C 0.628 177.772 177.300 -0.260 0.000 1.216 120 P CA 0.259 63.260 63.100 -0.165 0.000 0.776 120 P CB 1.520 33.101 31.700 -0.198 0.000 0.881 121 A N 3.443 126.105 122.820 -0.262 0.000 2.070 121 A HA -0.214 4.106 4.320 0.000 0.000 0.220 121 A C 1.854 179.451 177.584 0.021 0.000 1.159 121 A CA 1.455 53.402 52.037 -0.151 0.000 0.656 121 A CB -1.692 17.136 19.000 -0.287 0.000 0.800 121 A HN 0.711 nan 8.150 nan 0.000 0.453 122 Y N -0.735 119.732 120.300 0.278 0.000 2.421 122 Y HA 0.024 4.574 4.550 0.000 0.000 0.292 122 Y C 1.789 177.763 175.900 0.123 0.000 1.136 122 Y CA 1.202 59.430 58.100 0.213 0.000 1.255 122 Y CB -0.462 38.124 38.460 0.210 0.000 0.991 122 Y HN 0.158 nan 8.280 nan 0.000 0.552 123 K N 0.745 121.034 120.400 -0.185 0.000 2.155 123 K HA 0.015 4.335 4.320 0.000 0.000 0.203 123 K C 1.842 178.484 176.600 0.071 0.000 1.052 123 K CA 1.255 57.517 56.287 -0.042 0.000 0.948 123 K CB -0.183 32.220 32.500 -0.161 0.000 0.728 123 K HN 0.397 nan 8.250 nan 0.000 0.448 124 L N 0.305 121.585 121.223 0.095 0.000 2.376 124 L HA -0.029 4.311 4.340 0.000 0.000 0.219 124 L C 1.783 178.783 176.870 0.216 0.000 1.133 124 L CA 0.721 55.691 54.840 0.216 0.000 0.816 124 L CB -0.113 42.130 42.059 0.307 0.000 0.933 124 L HN 0.216 nan 8.230 nan 0.000 0.449 125 M N -1.065 118.622 119.600 0.146 0.000 2.453 125 M HA 0.232 4.712 4.480 0.000 0.000 0.239 125 M C 1.171 177.536 176.300 0.109 0.000 1.151 125 M CA 0.486 55.844 55.300 0.097 0.000 0.989 125 M CB 0.722 33.342 32.600 0.034 0.000 1.548 125 M HN 0.294 nan 8.290 nan 0.000 0.479 126 G N 0.010 108.885 108.800 0.127 0.000 2.218 126 G HA2 -0.028 3.933 3.960 0.000 0.000 0.216 126 G HA3 -0.028 3.933 3.960 0.000 0.000 0.216 126 G C 0.390 175.353 174.900 0.106 0.000 0.994 126 G CA -0.347 44.815 45.100 0.104 0.000 0.637 126 G HN 0.946 nan 8.290 nan 0.000 0.505 127 G N -0.715 108.182 108.800 0.162 0.000 2.675 127 G HA2 0.486 4.446 3.960 0.000 0.000 0.686 127 G HA3 0.486 4.446 3.960 0.000 0.000 0.686 127 G C 0.184 175.182 174.900 0.164 0.000 1.215 127 G CA 0.809 46.036 45.100 0.212 0.000 0.777 127 G HN 2.145 nan 8.290 nan 0.000 0.638 128 A N 0.535 123.448 122.820 0.155 0.000 2.477 128 A HA 0.645 4.965 4.320 0.000 0.000 0.246 128 A C 0.979 178.530 177.584 -0.054 0.000 1.078 128 A CA 0.931 52.925 52.037 -0.072 0.000 0.770 128 A CB 0.501 19.323 19.000 -0.296 0.000 1.011 128 A HN 0.882 nan 8.150 nan 0.000 0.494 129 Q N 0.197 119.953 119.800 -0.074 0.000 2.093 129 Q HA 0.119 4.459 4.340 0.000 0.000 0.217 129 Q C -0.544 175.425 176.000 -0.051 0.000 0.785 129 Q CA 0.064 55.832 55.803 -0.058 0.000 1.038 129 Q CB 0.534 29.239 28.738 -0.054 0.000 1.190 129 Q HN 0.854 nan 8.270 nan 0.000 0.468 130 K N -1.819 118.534 120.400 -0.078 0.000 2.443 130 K HA 0.743 5.063 4.320 0.000 0.000 0.251 130 K C 0.247 176.793 176.600 -0.089 0.000 0.972 130 K CA -0.426 55.818 56.287 -0.072 0.000 0.833 130 K CB 1.473 33.931 32.500 -0.069 0.000 1.317 130 K HN -0.128 nan 8.250 nan 0.000 0.441 131 A N 1.076 123.854 122.820 -0.070 0.000 1.968 131 A HA -0.064 4.256 4.320 0.000 0.000 0.217 131 A C 0.505 178.042 177.584 -0.078 0.000 1.169 131 A CA 1.241 53.238 52.037 -0.067 0.000 0.638 131 A CB -0.163 18.809 19.000 -0.047 0.000 0.812 131 A HN 0.724 nan 8.150 nan 0.000 0.446 132 Q N -1.953 117.801 119.800 -0.077 0.000 2.456 132 Q HA 0.535 4.875 4.340 0.000 0.000 0.284 132 Q C -1.987 173.963 176.000 -0.083 0.000 1.061 132 Q CA -0.921 54.836 55.803 -0.076 0.000 0.799 132 Q CB 2.131 30.840 28.738 -0.049 0.000 1.445 132 Q HN 0.265 nan 8.270 nan 0.000 0.411 133 L N 1.339 122.510 121.223 -0.087 0.000 2.255 133 L HA 0.384 4.724 4.340 0.000 0.000 0.289 133 L C -0.981 175.858 176.870 -0.052 0.000 1.046 133 L CA 0.449 55.239 54.840 -0.082 0.000 0.816 133 L CB 1.151 43.145 42.059 -0.109 0.000 1.197 133 L HN 0.508 nan 8.230 nan 0.000 0.427 134 T N 7.062 121.605 114.554 -0.018 0.000 2.929 134 T HA 0.442 4.792 4.350 0.000 0.000 0.331 134 T C -2.470 172.276 174.700 0.077 0.000 1.120 134 T CA -1.096 61.035 62.100 0.052 0.000 0.973 134 T CB 0.696 69.622 68.868 0.097 0.000 1.036 134 T HN 0.390 nan 8.240 nan 0.000 0.502 135 P HA 0.243 nan 4.420 nan 0.000 0.274 135 P C -0.928 176.131 177.300 -0.401 0.000 1.256 135 P CA -0.693 62.190 63.100 -0.363 0.000 0.795 135 P CB 0.317 31.491 31.700 -0.877 0.000 1.038 136 Y N -0.901 119.117 120.300 -0.470 0.000 2.342 136 Y HA 0.664 5.214 4.550 0.000 0.000 0.334 136 Y C -1.122 174.445 175.900 -0.555 0.000 1.067 136 Y CA -1.600 56.142 58.100 -0.597 0.000 1.128 136 Y CB 0.303 38.383 38.460 -0.635 0.000 1.200 136 Y HN 0.079 nan 8.280 nan 0.000 0.464 137 F N 2.158 122.167 119.950 0.098 0.000 2.411 137 F HA 0.369 4.897 4.527 0.001 0.000 0.350 137 F C 0.497 176.385 175.800 0.146 0.000 1.114 137 F CA -0.621 57.435 58.000 0.094 0.000 1.135 137 F CB 1.425 40.404 39.000 -0.035 0.000 1.120 137 F HN 0.532 nan 8.300 nan 0.000 0.495 138 T N 5.702 120.466 114.554 0.349 0.000 2.779 138 T HA 0.386 4.736 4.350 0.000 0.000 0.296 138 T C -0.037 174.892 174.700 0.383 0.000 0.938 138 T CA -0.233 62.095 62.100 0.380 0.000 1.119 138 T CB -0.070 69.061 68.868 0.438 0.000 0.891 138 T HN 0.307 nan 8.240 nan 0.000 0.526 139 L N 4.567 125.970 121.223 0.300 0.000 2.294 139 L HA 0.492 4.832 4.340 0.000 0.000 0.283 139 L C -0.803 176.315 176.870 0.413 0.000 1.015 139 L CA -1.013 54.033 54.840 0.344 0.000 0.831 139 L CB 0.689 42.918 42.059 0.283 0.000 1.217 139 L HN 0.610 nan 8.230 nan 0.000 0.420 140 Y N 5.962 126.399 120.300 0.229 0.000 2.350 140 Y HA 0.570 5.120 4.550 -0.000 0.000 0.338 140 Y C -2.398 173.569 175.900 0.111 0.000 0.961 140 Y CA -1.931 56.209 58.100 0.066 0.000 1.100 140 Y CB 2.207 40.575 38.460 -0.153 0.000 1.179 140 Y HN 0.343 nan 8.280 nan 0.000 0.454 141 P HA 0.187 nan 4.420 nan 0.000 0.290 141 P C -1.097 176.244 177.300 0.068 0.000 1.275 141 P CA -0.622 62.334 63.100 -0.240 0.000 0.841 141 P CB 1.973 33.287 31.700 -0.644 0.000 1.042 142 S N 1.474 117.275 115.700 0.168 0.000 2.411 142 S HA 0.495 4.965 4.470 0.000 0.000 0.294 142 S C -0.061 174.579 174.600 0.066 0.000 1.115 142 S CA -0.397 57.909 58.200 0.177 0.000 1.071 142 S CB -1.088 62.167 63.200 0.092 0.000 0.967 142 S HN 0.338 nan 8.310 nan 0.000 0.488 143 V N 2.172 122.128 119.914 0.069 0.000 3.181 143 V HA 0.969 5.089 4.120 0.000 0.000 0.308 143 V C 0.104 176.227 176.094 0.049 0.000 1.214 143 V CA -1.258 61.059 62.300 0.029 0.000 1.053 143 V CB 0.957 32.772 31.823 -0.014 0.000 1.069 143 V HN 0.863 nan 8.190 nan 0.000 0.441 144 A N 0.892 123.731 122.820 0.032 0.000 2.366 144 A HA 0.815 5.135 4.320 0.000 0.000 0.249 144 A C 0.748 178.352 177.584 0.034 0.000 1.084 144 A CA 0.163 52.221 52.037 0.034 0.000 0.794 144 A CB 0.149 19.163 19.000 0.023 0.000 1.034 144 A HN 2.372 nan 8.150 nan 0.000 0.491 145 A N 0.437 123.280 122.820 0.039 0.000 2.462 145 A HA 0.469 4.790 4.320 0.000 0.000 0.243 145 A C 1.181 178.774 177.584 0.015 0.000 1.076 145 A CA 1.280 53.336 52.037 0.032 0.000 0.773 145 A CB -1.047 17.974 19.000 0.035 0.000 1.010 145 A HN 2.555 nan 8.150 nan 0.000 0.493 146 D N -0.824 119.578 120.400 0.004 0.000 3.041 146 D HA 0.195 4.835 4.640 0.000 0.000 0.220 146 D C 0.557 176.852 176.300 -0.008 0.000 1.157 146 D CA 1.354 55.351 54.000 -0.006 0.000 0.876 146 D CB -2.143 38.656 40.800 -0.002 0.000 1.107 146 D HN 2.371 nan 8.370 nan 0.000 0.422 147 A N 0.566 123.381 122.820 -0.008 0.000 2.546 147 A HA 0.563 4.884 4.320 0.000 0.000 0.243 147 A C 1.414 178.982 177.584 -0.027 0.000 1.063 147 A CA 1.021 53.051 52.037 -0.012 0.000 0.757 147 A CB 0.008 19.001 19.000 -0.012 0.000 0.991 147 A HN 1.707 nan 8.150 nan 0.000 0.503 148 T N 1.045 115.587 114.554 -0.019 0.000 2.813 148 T HA 0.329 4.679 4.350 0.000 0.000 0.297 148 T C 1.289 175.966 174.700 -0.037 0.000 1.036 148 T CA -0.314 61.769 62.100 -0.029 0.000 1.044 148 T CB 0.298 69.160 68.868 -0.010 0.000 0.993 148 T HN 0.414 nan 8.240 nan 0.000 0.535 149 L N 0.807 121.990 121.223 -0.067 0.000 2.083 149 L HA -0.089 4.251 4.340 0.000 0.000 0.209 149 L C 3.151 180.071 176.870 0.083 0.000 1.083 149 L CA 1.479 56.267 54.840 -0.087 0.000 0.752 149 L CB -0.759 41.208 42.059 -0.154 0.000 0.899 149 L HN 0.892 nan 8.230 nan 0.000 0.433 150 S N -0.213 115.528 115.700 0.067 0.000 2.368 150 S HA -0.189 4.281 4.470 0.000 0.000 0.224 150 S C 1.823 176.472 174.600 0.083 0.000 1.029 150 S CA 1.344 59.596 58.200 0.087 0.000 0.988 150 S CB -0.063 63.170 63.200 0.056 0.000 0.838 150 S HN 0.448 nan 8.310 nan 0.000 0.462 151 E N 0.462 120.694 120.200 0.054 0.000 2.110 151 E HA -0.087 4.263 4.350 0.000 0.000 0.193 151 E C 1.980 178.616 176.600 0.060 0.000 0.988 151 E CA 1.363 57.791 56.400 0.045 0.000 0.804 151 E CB -0.229 29.485 29.700 0.022 0.000 0.745 151 E HN 0.582 nan 8.360 nan 0.000 0.458 152 I N 0.566 121.186 120.570 0.083 0.000 2.315 152 I HA -0.233 3.937 4.170 0.000 0.000 0.248 152 I C 2.288 178.565 176.117 0.268 0.000 1.117 152 I CA 0.704 62.081 61.300 0.128 0.000 1.404 152 I CB -0.193 37.894 38.000 0.143 0.000 1.071 152 I HN -0.005 nan 8.210 nan 0.000 0.419 153 V N 0.579 120.672 119.914 0.298 0.000 2.358 153 V HA -0.209 3.911 4.120 0.000 0.000 0.246 153 V C 2.501 178.698 176.094 0.173 0.000 1.047 153 V CA 1.632 64.086 62.300 0.256 0.000 1.035 153 V CB -0.570 31.352 31.823 0.166 0.000 0.658 153 V HN 0.376 nan 8.190 nan 0.000 0.452 154 E N 0.464 120.734 120.200 0.117 0.000 2.110 154 E HA -0.142 4.208 4.350 0.000 0.000 0.193 154 E C 2.306 178.947 176.600 0.068 0.000 0.988 154 E CA 1.467 57.914 56.400 0.078 0.000 0.804 154 E CB -0.500 29.233 29.700 0.055 0.000 0.745 154 E HN 0.576 nan 8.360 nan 0.000 0.458 155 A N -0.081 122.771 122.820 0.053 0.000 2.014 155 A HA -0.138 4.182 4.320 0.000 0.000 0.218 155 A C 1.865 179.445 177.584 -0.006 0.000 1.163 155 A CA 0.736 52.775 52.037 0.003 0.000 0.652 155 A CB -0.554 18.415 19.000 -0.052 0.000 0.808 155 A HN 0.187 nan 8.150 nan 0.000 0.449 156 Y N 0.483 120.802 120.300 0.032 0.000 2.314 156 Y HA -0.101 4.449 4.550 0.000 0.000 0.293 156 Y C 2.295 178.199 175.900 0.007 0.000 1.129 156 Y CA 1.508 59.617 58.100 0.015 0.000 1.201 156 Y CB -0.079 38.370 38.460 -0.019 0.000 0.999 156 Y HN 0.281 nan 8.280 nan 0.000 0.541 157 K N -0.201 120.292 120.400 0.156 0.000 2.032 157 K HA -0.165 4.155 4.320 0.000 0.000 0.209 157 K C -0.535 176.112 176.600 0.078 0.000 1.048 157 K CA 1.779 58.120 56.287 0.090 0.000 0.927 157 K CB -1.367 31.168 32.500 0.059 0.000 0.712 157 K HN 0.293 nan 8.250 nan 0.000 0.441 158 P HA -0.146 nan 4.420 nan 0.000 0.217 158 P C 1.488 178.857 177.300 0.114 0.000 1.151 158 P CA 1.247 64.394 63.100 0.077 0.000 0.828 158 P CB 0.005 31.743 31.700 0.065 0.000 0.788 159 L N -0.806 120.503 121.223 0.143 0.000 2.017 159 L HA -0.147 4.193 4.340 0.000 0.000 0.208 159 L C 2.808 179.759 176.870 0.135 0.000 1.073 159 L CA 1.451 56.412 54.840 0.202 0.000 0.745 159 L CB -0.760 41.423 42.059 0.208 0.000 0.894 159 L HN -0.153 nan 8.230 nan 0.000 0.432 160 I N -0.410 120.215 120.570 0.093 0.000 2.315 160 I HA -0.255 3.915 4.170 0.000 0.000 0.248 160 I C 2.724 178.848 176.117 0.012 0.000 1.117 160 I CA 1.065 62.370 61.300 0.008 0.000 1.404 160 I CB -0.412 37.580 38.000 -0.014 0.000 1.071 160 I HN 0.194 nan 8.210 nan 0.000 0.419 161 A N 0.436 123.280 122.820 0.040 0.000 1.972 161 A HA -0.246 4.074 4.320 0.000 0.000 0.219 161 A C 2.359 179.978 177.584 0.058 0.000 1.169 161 A CA 1.690 53.748 52.037 0.035 0.000 0.635 161 A CB -0.448 18.573 19.000 0.034 0.000 0.810 161 A HN 0.335 nan 8.150 nan 0.000 0.446 162 K N -0.409 120.060 120.400 0.116 0.000 2.062 162 K HA -0.007 4.314 4.320 0.000 0.000 0.205 162 K C 2.210 178.950 176.600 0.234 0.000 1.051 162 K CA 0.977 57.370 56.287 0.177 0.000 0.941 162 K CB -0.305 32.349 32.500 0.257 0.000 0.719 162 K HN 0.367 nan 8.250 nan 0.000 0.440 163 A N 1.720 124.662 122.820 0.202 0.000 1.917 163 A HA -0.239 4.081 4.320 0.000 0.000 0.219 163 A C 1.867 179.453 177.584 0.003 0.000 1.182 163 A CA 1.915 53.965 52.037 0.022 0.000 0.633 163 A CB -0.423 18.424 19.000 -0.256 0.000 0.819 163 A HN 0.315 nan 8.150 nan 0.000 0.448 164 K N -0.706 119.693 120.400 -0.003 0.000 2.097 164 K HA -0.148 4.172 4.320 0.000 0.000 0.206 164 K C 2.112 178.710 176.600 -0.002 0.000 1.049 164 K CA 1.228 57.511 56.287 -0.008 0.000 0.933 164 K CB -0.143 32.351 32.500 -0.010 0.000 0.717 164 K HN 0.540 nan 8.250 nan 0.000 0.442 165 E N 0.917 121.121 120.200 0.007 0.000 2.110 165 E HA -0.168 4.183 4.350 0.000 0.000 0.193 165 E C 1.679 178.263 176.600 -0.027 0.000 0.988 165 E CA 0.991 57.387 56.400 -0.007 0.000 0.804 165 E CB 0.261 29.959 29.700 -0.004 0.000 0.745 165 E HN 0.122 nan 8.360 nan 0.000 0.458 166 R N -0.809 119.669 120.500 -0.036 0.000 2.313 166 R HA 0.039 4.379 4.340 0.000 0.000 0.199 166 R C 1.352 177.614 176.300 -0.064 0.000 0.958 166 R CA 0.731 56.780 56.100 -0.085 0.000 1.047 166 R CB -0.281 29.921 30.300 -0.165 0.000 0.955 166 R HN 0.316 nan 8.270 nan 0.000 0.481 167 G N 0.641 109.424 108.800 -0.030 0.000 2.147 167 G HA2 -0.304 3.656 3.960 0.000 0.000 0.244 167 G HA3 -0.304 3.656 3.960 0.000 0.000 0.244 167 G C 0.344 175.256 174.900 0.020 0.000 1.005 167 G CA 0.202 45.299 45.100 -0.006 0.000 0.713 167 G HN 0.587 nan 8.290 nan 0.000 0.515 168 A N -0.421 122.406 122.820 0.012 0.000 2.587 168 A HA 0.485 4.805 4.320 0.000 0.000 0.235 168 A C 1.470 179.102 177.584 0.081 0.000 1.044 168 A CA 1.201 53.294 52.037 0.094 0.000 0.754 168 A CB 0.374 19.406 19.000 0.054 0.000 0.968 168 A HN 0.262 nan 8.150 nan 0.000 0.509 169 K N 0.463 120.934 120.400 0.118 0.000 2.356 169 K HA 0.355 4.675 4.320 0.000 0.000 0.195 169 K C 0.344 176.894 176.600 -0.084 0.000 1.037 169 K CA 1.225 57.554 56.287 0.071 0.000 1.014 169 K CB 0.173 32.794 32.500 0.202 0.000 0.815 169 K HN 0.938 nan 8.250 nan 0.000 0.507 170 A N 0.674 123.382 122.820 -0.188 0.000 2.577 170 A HA 0.529 4.849 4.320 0.000 0.000 0.297 170 A C -0.993 176.450 177.584 -0.235 0.000 1.060 170 A CA -0.760 51.031 52.037 -0.410 0.000 0.697 170 A CB 1.284 19.633 19.000 -1.084 0.000 1.281 170 A HN -0.070 nan 8.150 nan 0.000 0.402 171 V N -0.949 118.810 119.914 -0.258 0.000 2.962 171 V HA 0.855 4.975 4.120 0.000 0.000 0.313 171 V C -0.584 175.363 176.094 -0.244 0.000 1.099 171 V CA -0.936 61.275 62.300 -0.149 0.000 0.971 171 V CB 1.851 33.585 31.823 -0.148 0.000 1.028 171 V HN 1.057 nan 8.190 nan 0.000 0.430 172 K N 2.291 122.623 120.400 -0.113 0.000 2.244 172 K HA 0.783 5.103 4.320 0.000 0.000 0.260 172 K C -0.650 175.917 176.600 -0.055 0.000 0.951 172 K CA -0.593 55.594 56.287 -0.166 0.000 0.826 172 K CB 1.982 34.440 32.500 -0.069 0.000 1.108 172 K HN 1.117 nan 8.250 nan 0.000 0.433 173 V N 0.266 120.095 119.914 -0.141 0.000 3.096 173 V HA 0.699 4.819 4.120 0.000 0.000 0.319 173 V C -0.585 175.517 176.094 0.014 0.000 1.103 173 V CA -0.752 61.463 62.300 -0.142 0.000 1.016 173 V CB 1.409 32.884 31.823 -0.580 0.000 1.090 173 V HN 0.880 nan 8.190 nan 0.000 0.449 174 C N 1.624 121.016 119.300 0.153 0.000 2.707 174 C HA 0.642 5.102 4.460 0.000 0.000 0.313 174 C C 0.053 175.208 174.990 0.275 0.000 1.209 174 C CA -0.630 58.507 59.018 0.199 0.000 1.635 174 C CB 1.117 28.986 27.740 0.214 0.000 2.206 174 C HN 0.835 nan 8.230 nan 0.000 0.485 175 I N 3.729 124.435 120.570 0.228 0.000 2.282 175 I HA 0.182 4.352 4.170 0.000 0.000 0.290 175 I C 0.114 176.267 176.117 0.060 0.000 1.090 175 I CA 0.084 61.485 61.300 0.167 0.000 1.231 175 I CB 0.050 38.119 38.000 0.115 0.000 1.434 175 I HN 0.462 nan 8.210 nan 0.000 0.487 176 I N 8.036 128.620 120.570 0.023 0.000 2.742 176 I HA 0.020 4.190 4.170 0.000 0.000 0.287 176 I C -1.844 174.255 176.117 -0.030 0.000 1.186 176 I CA -1.194 60.112 61.300 0.010 0.000 1.417 176 I CB -0.493 37.484 38.000 -0.038 0.000 1.377 176 I HN 0.226 nan 8.210 nan 0.000 0.556 177 P HA 0.044 nan 4.420 nan 0.000 0.261 177 P C -0.391 176.877 177.300 -0.054 0.000 1.183 177 P CA 0.361 63.442 63.100 -0.032 0.000 0.761 177 P CB 0.204 31.910 31.700 0.010 0.000 0.785 178 N N 2.245 120.889 118.700 -0.094 0.000 2.747 178 N HA 0.060 4.800 4.740 0.000 0.000 0.262 178 N C -0.001 175.446 175.510 -0.106 0.000 1.261 178 N CA -0.402 52.591 53.050 -0.095 0.000 0.809 178 N CB 0.691 39.106 38.487 -0.121 0.000 1.450 178 N HN 0.191 nan 8.380 nan 0.000 0.560 179 D N 2.177 122.529 120.400 -0.080 0.000 2.347 179 D HA -0.065 4.575 4.640 0.000 0.000 0.213 179 D C 0.605 176.864 176.300 -0.068 0.000 0.985 179 D CA 0.743 54.696 54.000 -0.079 0.000 0.879 179 D CB 0.220 40.986 40.800 -0.057 0.000 0.919 179 D HN 0.401 nan 8.370 nan 0.000 0.526 180 K N 0.007 120.370 120.400 -0.061 0.000 2.505 180 K HA 0.194 4.514 4.320 0.000 0.000 0.192 180 K C -0.328 176.239 176.600 -0.055 0.000 1.025 180 K CA -0.051 56.206 56.287 -0.051 0.000 1.086 180 K CB 0.939 33.414 32.500 -0.041 0.000 0.840 180 K HN 0.045 nan 8.250 nan 0.000 0.514 181 V N 0.936 120.808 119.914 -0.071 0.000 2.789 181 V HA 0.154 4.274 4.120 0.000 0.000 0.311 181 V C -0.310 175.746 176.094 -0.063 0.000 1.073 181 V CA -0.753 61.506 62.300 -0.069 0.000 0.921 181 V CB 2.163 33.929 31.823 -0.095 0.000 1.009 181 V HN 0.273 nan 8.190 nan 0.000 0.426 182 S N 2.678 118.357 115.700 -0.035 0.000 2.669 182 S HA 0.291 4.761 4.470 0.000 0.000 0.270 182 S C 0.589 175.209 174.600 0.034 0.000 1.225 182 S CA -0.284 57.905 58.200 -0.018 0.000 0.991 182 S CB 1.292 64.480 63.200 -0.020 0.000 0.987 182 S HN 0.699 nan 8.310 nan 0.000 0.552 183 D N 0.749 121.198 120.400 0.081 0.000 2.144 183 D HA -0.047 4.593 4.640 0.000 0.000 0.200 183 D C 1.729 178.213 176.300 0.307 0.000 0.978 183 D CA 1.173 55.322 54.000 0.248 0.000 0.833 183 D CB -0.280 40.728 40.800 0.347 0.000 0.961 183 D HN 0.621 nan 8.370 nan 0.000 0.470 184 K N 1.514 122.058 120.400 0.240 0.000 2.063 184 K HA -0.161 4.160 4.320 0.000 0.000 0.208 184 K C 1.663 178.365 176.600 0.171 0.000 1.048 184 K CA 1.399 57.854 56.287 0.279 0.000 0.928 184 K CB -0.267 32.344 32.500 0.185 0.000 0.713 184 K HN 0.152 nan 8.250 nan 0.000 0.442 185 E N -0.323 119.943 120.200 0.110 0.000 2.204 185 E HA -0.113 4.238 4.350 0.000 0.000 0.194 185 E C 1.776 178.441 176.600 0.110 0.000 0.989 185 E CA 0.768 57.217 56.400 0.082 0.000 0.824 185 E CB -0.040 29.678 29.700 0.030 0.000 0.756 185 E HN 0.220 nan 8.360 nan 0.000 0.477 186 I N 0.552 121.199 120.570 0.128 0.000 2.286 186 I HA -0.183 3.987 4.170 0.000 0.000 0.245 186 I C 2.337 178.577 176.117 0.205 0.000 1.104 186 I CA 0.841 62.249 61.300 0.181 0.000 1.397 186 I CB -0.969 37.143 38.000 0.188 0.000 1.072 186 I HN -0.000 nan 8.210 nan 0.000 0.417 187 V N 1.577 121.578 119.914 0.147 0.000 2.282 187 V HA -0.314 3.807 4.120 0.000 0.000 0.249 187 V C 2.830 178.964 176.094 0.067 0.000 1.057 187 V CA 2.076 64.412 62.300 0.059 0.000 1.032 187 V CB -1.221 30.615 31.823 0.022 0.000 0.645 187 V HN 0.468 nan 8.190 nan 0.000 0.447 188 A N -1.022 121.858 122.820 0.100 0.000 1.898 188 A HA -0.252 4.069 4.320 0.000 0.000 0.216 188 A C 2.163 179.810 177.584 0.105 0.000 1.181 188 A CA 1.990 54.077 52.037 0.084 0.000 0.620 188 A CB -0.793 18.259 19.000 0.087 0.000 0.819 188 A HN 0.664 nan 8.150 nan 0.000 0.442 189 Y N 0.722 121.026 120.300 0.007 0.000 2.097 189 Y HA -0.212 4.338 4.550 -0.000 0.000 0.282 189 Y C 1.887 177.770 175.900 -0.029 0.000 1.152 189 Y CA 2.072 60.170 58.100 -0.004 0.000 1.136 189 Y CB -0.404 38.061 38.460 0.008 0.000 0.975 189 Y HN 0.204 nan 8.280 nan 0.000 0.498 190 L N -0.259 120.907 121.223 -0.096 0.000 2.141 190 L HA -0.154 4.186 4.340 0.000 0.000 0.209 190 L C 2.681 179.437 176.870 -0.191 0.000 1.094 190 L CA 1.136 55.833 54.840 -0.238 0.000 0.763 190 L CB -0.504 41.520 42.059 -0.057 0.000 0.908 190 L HN 0.161 nan 8.230 nan 0.000 0.437 191 R N 0.033 120.474 120.500 -0.098 0.000 2.081 191 R HA -0.202 4.138 4.340 0.000 0.000 0.235 191 R C 2.196 178.433 176.300 -0.105 0.000 1.131 191 R CA 1.510 57.563 56.100 -0.078 0.000 0.960 191 R CB -0.195 30.091 30.300 -0.022 0.000 0.856 191 R HN 0.392 nan 8.270 nan 0.000 0.436 192 E N 0.836 120.975 120.200 -0.102 0.000 2.110 192 E HA -0.171 4.179 4.350 0.000 0.000 0.193 192 E C 1.984 178.474 176.600 -0.182 0.000 0.988 192 E CA 0.854 57.193 56.400 -0.102 0.000 0.804 192 E CB 0.042 29.712 29.700 -0.050 0.000 0.745 192 E HN 0.270 nan 8.360 nan 0.000 0.458 193 L N 0.323 121.366 121.223 -0.301 0.000 2.093 193 L HA -0.152 4.189 4.340 0.000 0.000 0.208 193 L C 2.747 179.414 176.870 -0.339 0.000 1.085 193 L CA 1.049 55.664 54.840 -0.375 0.000 0.755 193 L CB -0.311 41.397 42.059 -0.585 0.000 0.904 193 L HN 0.088 nan 8.230 nan 0.000 0.435 194 R N 0.726 121.026 120.500 -0.334 0.000 2.092 194 R HA -0.160 4.180 4.340 0.000 0.000 0.231 194 R C 1.948 178.001 176.300 -0.412 0.000 1.119 194 R CA 1.483 57.330 56.100 -0.421 0.000 0.970 194 R CB -0.353 29.673 30.300 -0.458 0.000 0.864 194 R HN 0.325 nan 8.270 nan 0.000 0.440 195 E N -0.408 119.645 120.200 -0.245 0.000 2.085 195 E HA -0.169 4.181 4.350 0.000 0.000 0.194 195 E C 1.839 178.350 176.600 -0.147 0.000 0.994 195 E CA 1.789 58.104 56.400 -0.143 0.000 0.801 195 E CB -0.020 29.645 29.700 -0.057 0.000 0.743 195 E HN 0.186 nan 8.360 nan 0.000 0.453 196 V N 1.185 121.004 119.914 -0.157 0.000 2.427 196 V HA -0.233 3.887 4.120 0.000 0.000 0.248 196 V C 2.181 178.184 176.094 -0.153 0.000 1.051 196 V CA 1.389 63.613 62.300 -0.126 0.000 1.048 196 V CB -0.305 31.450 31.823 -0.114 0.000 0.666 196 V HN 0.272 nan 8.190 nan 0.000 0.456 197 I N -0.624 119.807 120.570 -0.231 0.000 2.406 197 I HA 0.196 4.366 4.170 0.000 0.000 0.249 197 I C 1.427 177.400 176.117 -0.240 0.000 1.122 197 I CA 1.047 62.204 61.300 -0.238 0.000 1.431 197 I CB -0.506 37.313 38.000 -0.301 0.000 1.087 197 I HN 0.532 nan 8.210 nan 0.000 0.424 198 G N -0.017 108.575 108.800 -0.346 0.000 2.698 198 G HA2 -0.283 3.677 3.960 0.000 0.000 0.225 198 G HA3 -0.283 3.677 3.960 0.000 0.000 0.225 198 G C -0.649 173.960 174.900 -0.485 0.000 1.345 198 G CA -0.175 44.733 45.100 -0.320 0.000 0.871 198 G HN 0.313 nan 8.290 nan 0.000 0.540 199 W N -0.375 120.908 121.300 -0.029 0.000 3.123 199 W HA 0.473 5.133 4.660 -0.001 0.000 0.383 199 W C 1.198 177.708 176.519 -0.015 0.000 1.102 199 W CA 0.315 57.646 57.345 -0.023 0.000 1.865 199 W CB 0.689 30.138 29.460 -0.018 0.000 1.111 199 W HN 0.433 nan 8.180 nan 0.000 0.621 200 D N -0.014 120.449 120.400 0.106 0.000 2.369 200 D HA 0.156 4.796 4.640 0.000 0.000 0.211 200 D C 0.546 176.862 176.300 0.028 0.000 1.077 200 D CA 0.627 54.672 54.000 0.074 0.000 0.842 200 D CB 0.232 41.067 40.800 0.058 0.000 0.947 200 D HN -0.007 nan 8.370 nan 0.000 0.509 201 M N 0.457 120.042 119.600 -0.025 0.000 2.465 201 M HA 0.251 4.732 4.480 0.000 0.000 0.316 201 M C -0.784 175.457 176.300 -0.099 0.000 1.121 201 M CA -0.903 54.357 55.300 -0.066 0.000 0.934 201 M CB 2.409 34.944 32.600 -0.109 0.000 1.692 201 M HN -0.289 nan 8.290 nan 0.000 0.444 202 D N 3.155 123.484 120.400 -0.119 0.000 2.414 202 D HA 0.193 4.833 4.640 0.000 0.000 0.242 202 D C -0.713 175.413 176.300 -0.291 0.000 1.129 202 D CA 0.548 54.446 54.000 -0.171 0.000 0.885 202 D CB 1.069 41.720 40.800 -0.249 0.000 1.198 202 D HN 0.490 nan 8.370 nan 0.000 0.437 203 M N 3.167 122.615 119.600 -0.255 0.000 2.190 203 M HA 0.325 4.805 4.480 0.000 0.000 0.312 203 M C -1.640 174.446 176.300 -0.356 0.000 0.990 203 M CA -0.620 54.492 55.300 -0.314 0.000 0.927 203 M CB 0.953 33.380 32.600 -0.288 0.000 1.571 203 M HN 0.159 nan 8.290 nan 0.000 0.427 204 M N 4.326 123.616 119.600 -0.516 0.000 2.644 204 M HA 0.661 5.141 4.480 0.000 0.000 0.316 204 M C -1.042 175.045 176.300 -0.356 0.000 1.200 204 M CA -0.661 54.234 55.300 -0.674 0.000 0.944 204 M CB 2.233 33.941 32.600 -1.488 0.000 1.691 204 M HN 0.422 nan 8.290 nan 0.000 0.471 205 V N 0.736 120.550 119.914 -0.167 0.000 2.525 205 V HA 0.385 4.505 4.120 0.000 0.000 0.299 205 V C -1.364 174.810 176.094 0.134 0.000 1.034 205 V CA -0.827 61.481 62.300 0.013 0.000 0.863 205 V CB 1.913 33.800 31.823 0.106 0.000 0.999 205 V HN 0.794 nan 8.190 nan 0.000 0.423 206 D N 3.039 123.518 120.400 0.132 0.000 2.317 206 D HA 0.269 4.909 4.640 0.000 0.000 0.234 206 D C 0.698 177.072 176.300 0.124 0.000 1.112 206 D CA -0.225 53.853 54.000 0.131 0.000 0.840 206 D CB 1.606 42.476 40.800 0.116 0.000 1.078 206 D HN 0.522 nan 8.370 nan 0.000 0.486 207 C N 3.576 122.946 119.300 0.117 0.000 2.539 207 C HA 0.165 4.625 4.460 0.000 0.000 0.268 207 C C 1.588 176.593 174.990 0.025 0.000 1.395 207 C CA -0.337 58.787 59.018 0.178 0.000 1.757 207 C CB -1.593 26.375 27.740 0.381 0.000 1.851 207 C HN 0.804 nan 8.230 nan 0.000 0.545 208 L N -0.199 120.972 121.223 -0.088 0.000 3.678 208 L HA -0.288 4.052 4.340 0.000 0.000 0.425 208 L C -0.105 176.773 176.870 0.013 0.000 1.240 208 L CA 0.162 54.960 54.840 -0.070 0.000 0.876 208 L CB -2.182 39.909 42.059 0.053 0.000 1.766 208 L HN 0.564 nan 8.230 nan 0.000 0.917 209 Y N -2.854 117.524 120.300 0.128 0.000 3.929 209 Y HA -0.334 4.216 4.550 -0.001 0.000 0.225 209 Y C 1.768 177.708 175.900 0.066 0.000 1.200 209 Y CA 1.313 59.495 58.100 0.137 0.000 1.791 209 Y CB -1.829 36.702 38.460 0.118 0.000 1.561 209 Y HN 0.502 nan 8.280 nan 0.000 0.657 210 R N -0.151 120.362 120.500 0.022 0.000 2.083 210 R HA -0.124 4.216 4.340 0.000 0.000 0.237 210 R C 0.671 176.843 176.300 -0.213 0.000 1.137 210 R CA 1.567 57.512 56.100 -0.259 0.000 0.951 210 R CB 0.078 29.916 30.300 -0.770 0.000 0.851 210 R HN 0.376 nan 8.270 nan 0.000 0.434 211 W N -0.003 121.379 121.300 0.137 0.000 2.375 211 W HA 0.144 4.805 4.660 0.001 0.000 0.336 211 W C 1.025 177.619 176.519 0.124 0.000 1.160 211 W CA -0.094 57.323 57.345 0.121 0.000 1.266 211 W CB 1.540 31.081 29.460 0.135 0.000 1.195 211 W HN 0.194 nan 8.180 nan 0.000 0.599 212 T N -2.882 111.866 114.554 0.324 0.000 3.019 212 T HA -0.037 4.314 4.350 0.000 0.000 0.247 212 T C -0.046 174.785 174.700 0.219 0.000 0.992 212 T CA 0.176 62.415 62.100 0.231 0.000 1.036 212 T CB 0.025 68.986 68.868 0.155 0.000 1.063 212 T HN 0.150 nan 8.240 nan 0.000 0.476 213 D N 1.873 122.403 120.400 0.215 0.000 2.316 213 D HA 0.122 4.762 4.640 0.000 0.000 0.245 213 D C 1.242 177.620 176.300 0.130 0.000 1.171 213 D CA -1.073 53.011 54.000 0.141 0.000 0.856 213 D CB 0.425 41.259 40.800 0.058 0.000 1.090 213 D HN 0.484 nan 8.370 nan 0.000 0.476 214 W N 4.165 125.484 121.300 0.031 0.000 2.350 214 W HA -0.193 4.472 4.660 0.009 0.000 0.289 214 W C 0.661 177.165 176.519 -0.024 0.000 1.215 214 W CA 0.425 57.760 57.345 -0.017 0.000 1.236 214 W CB -0.516 28.924 29.460 -0.034 0.000 1.130 214 W HN 0.410 nan 8.180 nan 0.000 0.541 215 Q N 1.277 120.600 119.800 -0.795 0.000 2.224 215 Q HA -0.164 4.176 4.340 0.000 0.000 0.203 215 Q C 2.119 177.935 176.000 -0.308 0.000 0.970 215 Q CA 1.677 56.993 55.803 -0.810 0.000 0.865 215 Q CB -0.347 27.910 28.738 -0.802 0.000 0.922 215 Q HN 0.472 nan 8.270 nan 0.000 0.445 216 K N 0.448 120.740 120.400 -0.181 0.000 2.062 216 K HA -0.023 4.297 4.320 0.000 0.000 0.205 216 K C 2.067 178.508 176.600 -0.264 0.000 1.051 216 K CA 0.887 57.130 56.287 -0.072 0.000 0.941 216 K CB -0.028 32.532 32.500 0.099 0.000 0.719 216 K HN 0.112 nan 8.250 nan 0.000 0.440 217 A N 1.578 124.082 122.820 -0.525 0.000 1.908 217 A HA -0.216 4.104 4.320 0.000 0.000 0.218 217 A C 2.118 179.551 177.584 -0.252 0.000 1.181 217 A CA 1.646 53.206 52.037 -0.796 0.000 0.627 217 A CB -0.626 18.118 19.000 -0.426 0.000 0.818 217 A HN 0.345 nan 8.150 nan 0.000 0.445 218 R N -1.712 118.737 120.500 -0.084 0.000 2.094 218 R HA -0.250 4.090 4.340 0.000 0.000 0.239 218 R C 2.058 178.338 176.300 -0.033 0.000 1.137 218 R CA 2.192 58.294 56.100 0.004 0.000 0.943 218 R CB -0.527 29.743 30.300 -0.050 0.000 0.850 218 R HN 0.723 nan 8.270 nan 0.000 0.433 219 W N 1.268 122.450 121.300 -0.198 0.000 2.333 219 W HA -0.202 4.457 4.660 -0.001 0.000 0.316 219 W C 2.069 178.472 176.519 -0.194 0.000 1.215 219 W CA 2.440 59.687 57.345 -0.164 0.000 1.278 219 W CB -0.623 28.748 29.460 -0.148 0.000 1.154 219 W HN 0.036 nan 8.180 nan 0.000 0.486 220 T N 0.697 115.198 114.554 -0.088 0.000 2.684 220 T HA -0.243 4.107 4.350 0.000 0.000 0.267 220 T C 1.410 175.701 174.700 -0.681 0.000 1.036 220 T CA 1.928 63.781 62.100 -0.412 0.000 1.148 220 T CB -0.691 67.836 68.868 -0.569 0.000 0.863 220 T HN 0.040 nan 8.240 nan 0.000 0.436 221 F N 0.712 120.512 119.950 -0.250 0.000 2.664 221 F HA 0.311 4.838 4.527 0.001 0.000 0.296 221 F C 2.328 178.018 175.800 -0.184 0.000 1.125 221 F CA -0.265 57.623 58.000 -0.188 0.000 1.444 221 F CB -0.337 38.567 39.000 -0.159 0.000 1.114 221 F HN -0.044 nan 8.300 nan 0.000 0.576 222 R N 0.383 120.802 120.500 -0.135 0.000 2.073 222 R HA -0.171 4.170 4.340 0.000 0.000 0.234 222 R C 2.134 178.273 176.300 -0.269 0.000 1.134 222 R CA 1.465 57.451 56.100 -0.189 0.000 0.952 222 R CB -0.085 30.074 30.300 -0.234 0.000 0.850 222 R HN 0.125 nan 8.270 nan 0.000 0.433 223 Q N 0.223 119.746 119.800 -0.462 0.000 2.226 223 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 223 Q C 1.809 177.675 176.000 -0.222 0.000 0.975 223 Q CA 1.103 56.650 55.803 -0.425 0.000 0.866 223 Q CB 0.029 28.383 28.738 -0.641 0.000 0.915 223 Q HN 0.438 nan 8.270 nan 0.000 0.440 224 L N 0.212 121.335 121.223 -0.166 0.000 2.628 224 L HA 0.075 4.415 4.340 0.000 0.000 0.229 224 L C 1.746 178.629 176.870 0.022 0.000 1.137 224 L CA -0.055 54.756 54.840 -0.048 0.000 0.909 224 L CB 0.000 42.057 42.059 -0.004 0.000 1.137 224 L HN 0.133 nan 8.230 nan 0.000 0.470 225 E N 1.077 121.277 120.200 -0.000 0.000 2.130 225 E HA -0.279 4.071 4.350 0.000 0.000 0.196 225 E C 1.460 178.088 176.600 0.046 0.000 0.998 225 E CA 1.786 58.199 56.400 0.022 0.000 0.806 225 E CB 0.007 29.703 29.700 -0.006 0.000 0.738 225 E HN 0.620 nan 8.360 nan 0.000 0.459 226 D N 0.627 121.052 120.400 0.041 0.000 2.312 226 D HA -0.155 4.485 4.640 0.000 0.000 0.211 226 D C 1.891 178.319 176.300 0.212 0.000 0.964 226 D CA 0.605 54.656 54.000 0.085 0.000 0.877 226 D CB -0.594 40.236 40.800 0.049 0.000 0.924 226 D HN 0.488 nan 8.370 nan 0.000 0.515 227 I N -3.003 117.665 120.570 0.164 0.000 3.428 227 I HA 0.096 4.266 4.170 0.000 0.000 0.286 227 I C -0.174 176.028 176.117 0.141 0.000 1.287 227 I CA 0.430 61.832 61.300 0.170 0.000 1.396 227 I CB -0.265 37.730 38.000 -0.009 0.000 1.062 227 I HN -0.265 nan 8.210 nan 0.000 0.471 228 D N 1.936 122.426 120.400 0.150 0.000 2.760 228 D HA -0.161 4.479 4.640 0.000 0.000 0.244 228 D C -0.224 176.116 176.300 0.067 0.000 1.123 228 D CA 0.434 54.516 54.000 0.135 0.000 0.719 228 D CB -1.313 39.642 40.800 0.259 0.000 1.045 228 D HN 0.452 nan 8.370 nan 0.000 0.426 229 L N 1.012 122.255 121.223 0.033 0.000 2.490 229 L HA 0.018 4.358 4.340 0.000 0.000 0.274 229 L C 1.777 178.655 176.870 0.013 0.000 1.201 229 L CA -0.202 54.637 54.840 -0.003 0.000 0.869 229 L CB 0.325 42.384 42.059 0.001 0.000 1.123 229 L HN 0.264 nan 8.230 nan 0.000 0.484 230 Y N 4.525 124.746 120.300 -0.132 0.000 2.184 230 Y HA -0.073 4.478 4.550 0.002 0.000 0.290 230 Y C 0.424 176.321 175.900 -0.006 0.000 1.129 230 Y CA 0.773 58.816 58.100 -0.095 0.000 1.144 230 Y CB 0.392 38.744 38.460 -0.179 0.000 0.995 230 Y HN 0.477 nan 8.280 nan 0.000 0.513 231 F N -0.868 119.113 119.950 0.050 0.000 2.645 231 F HA 0.621 5.149 4.527 0.001 0.000 0.310 231 F C -1.934 173.786 175.800 -0.133 0.000 1.102 231 F CA -2.771 55.188 58.000 -0.068 0.000 0.952 231 F CB 0.449 39.445 39.000 -0.006 0.000 1.326 231 F HN -0.270 nan 8.300 nan 0.000 0.456 232 I N 2.228 122.936 120.570 0.231 0.000 2.410 232 I HA 0.375 4.545 4.170 0.000 0.000 0.286 232 I C -0.659 175.459 176.117 0.003 0.000 1.009 232 I CA -0.477 60.817 61.300 -0.010 0.000 1.111 232 I CB 1.767 39.459 38.000 -0.514 0.000 1.262 232 I HN 0.800 nan 8.210 nan 0.000 0.443 233 E N 6.108 126.357 120.200 0.082 0.000 2.202 233 E HA 0.636 4.986 4.350 0.000 0.000 0.272 233 E C 0.251 176.812 176.600 -0.065 0.000 0.951 233 E CA -0.548 55.824 56.400 -0.047 0.000 0.813 233 E CB 1.704 31.417 29.700 0.023 0.000 1.151 233 E HN 0.785 nan 8.360 nan 0.000 0.398 234 A N 2.694 125.430 122.820 -0.140 0.000 2.704 234 A HA -0.252 4.068 4.320 0.000 0.000 0.299 234 A C 1.177 178.637 177.584 -0.206 0.000 1.507 234 A CA 0.849 52.647 52.037 -0.399 0.000 0.776 234 A CB -2.433 16.023 19.000 -0.906 0.000 1.027 234 A HN 0.782 nan 8.150 nan 0.000 0.475 235 C N -1.120 118.230 119.300 0.084 0.000 2.500 235 C HA 0.464 4.925 4.460 0.000 0.000 0.279 235 C C 1.360 176.553 174.990 0.338 0.000 1.288 235 C CA 1.472 60.639 59.018 0.249 0.000 1.710 235 C CB -0.820 26.995 27.740 0.124 0.000 2.052 235 C HN 0.646 nan 8.230 nan 0.000 0.488 236 L N 0.516 121.868 121.223 0.214 0.000 2.298 236 L HA 0.427 4.768 4.340 0.000 0.000 0.268 236 L C -0.449 176.703 176.870 0.470 0.000 1.010 236 L CA -0.881 54.091 54.840 0.219 0.000 0.812 236 L CB 0.403 42.364 42.059 -0.163 0.000 1.331 236 L HN 0.088 nan 8.230 nan 0.000 0.450 237 Q N 0.388 120.430 119.800 0.404 0.000 2.361 237 Q HA -0.029 4.311 4.340 0.000 0.000 0.276 237 Q C 0.824 177.131 176.000 0.512 0.000 1.022 237 Q CA 0.307 56.363 55.803 0.421 0.000 0.898 237 Q CB 0.404 29.290 28.738 0.247 0.000 1.246 237 Q HN 0.515 nan 8.270 nan 0.000 0.410 238 H N 2.454 121.741 119.070 0.363 0.000 2.426 238 H HA -0.156 4.402 4.556 0.002 0.000 0.298 238 H C 0.187 175.679 175.328 0.274 0.000 1.107 238 H CA 1.625 57.919 56.048 0.409 0.000 1.298 238 H CB 0.686 30.557 29.762 0.183 0.000 1.377 238 H HN 0.561 nan 8.280 nan 0.000 0.519 239 D N 0.297 120.829 120.400 0.220 0.000 2.347 239 D HA -0.087 4.553 4.640 0.000 0.000 0.215 239 D C 0.374 176.648 176.300 -0.044 0.000 0.976 239 D CA 0.468 54.505 54.000 0.062 0.000 0.884 239 D CB -0.262 40.579 40.800 0.068 0.000 0.915 239 D HN 0.320 nan 8.370 nan 0.000 0.526 240 D N 0.920 121.349 120.400 0.048 0.000 2.563 240 D HA 0.016 4.657 4.640 0.000 0.000 0.222 240 D C 1.137 177.444 176.300 0.011 0.000 1.145 240 D CA -0.310 53.719 54.000 0.049 0.000 1.001 240 D CB 0.194 41.072 40.800 0.130 0.000 1.049 240 D HN -0.217 nan 8.370 nan 0.000 0.515 241 L N 2.904 123.986 121.223 -0.235 0.000 2.093 241 L HA -0.002 4.338 4.340 0.000 0.000 0.208 241 L C 2.100 178.861 176.870 -0.181 0.000 1.085 241 L CA 1.120 55.725 54.840 -0.391 0.000 0.755 241 L CB -0.536 41.214 42.059 -0.514 0.000 0.904 241 L HN 0.538 nan 8.230 nan 0.000 0.435 242 I N -1.036 119.451 120.570 -0.137 0.000 2.353 242 I HA -0.173 3.997 4.170 0.000 0.000 0.248 242 I C 2.440 178.441 176.117 -0.193 0.000 1.119 242 I CA 1.132 62.345 61.300 -0.146 0.000 1.417 242 I CB -0.691 37.243 38.000 -0.110 0.000 1.078 242 I HN 0.316 nan 8.210 nan 0.000 0.421 243 G N -0.090 108.643 108.800 -0.112 0.000 2.418 243 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 243 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 243 G C 1.341 176.123 174.900 -0.196 0.000 1.158 243 G CA 0.891 45.910 45.100 -0.133 0.000 0.771 243 G HN 0.381 nan 8.290 nan 0.000 0.545 244 H N 0.281 119.286 119.070 -0.109 0.000 2.353 244 H HA -0.094 4.461 4.556 -0.001 0.000 0.300 244 H C 2.697 177.936 175.328 -0.148 0.000 1.090 244 H CA 1.930 57.938 56.048 -0.066 0.000 1.327 244 H CB -0.023 29.735 29.762 -0.007 0.000 1.383 244 H HN 0.543 nan 8.280 nan 0.000 0.508 245 Q N 1.460 121.204 119.800 -0.093 0.000 2.167 245 Q HA -0.100 4.241 4.340 0.000 0.000 0.202 245 Q C 1.581 177.411 176.000 -0.283 0.000 0.970 245 Q CA 1.584 57.295 55.803 -0.152 0.000 0.855 245 Q CB -0.012 28.640 28.738 -0.144 0.000 0.911 245 Q HN 0.297 nan 8.270 nan 0.000 0.438 246 K N -0.278 119.804 120.400 -0.531 0.000 2.062 246 K HA -0.033 4.287 4.320 0.000 0.000 0.205 246 K C 1.924 178.081 176.600 -0.739 0.000 1.051 246 K CA 1.072 56.799 56.287 -0.934 0.000 0.941 246 K CB -0.209 31.145 32.500 -1.910 0.000 0.719 246 K HN 0.190 nan 8.250 nan 0.000 0.440 247 L N 1.214 122.181 121.223 -0.426 0.000 2.027 247 L HA -0.100 4.240 4.340 0.000 0.000 0.206 247 L C 2.205 179.061 176.870 -0.022 0.000 1.074 247 L CA 1.813 56.654 54.840 0.003 0.000 0.745 247 L CB -0.740 41.363 42.059 0.073 0.000 0.898 247 L HN 0.128 nan 8.230 nan 0.000 0.433 248 A N -0.589 122.197 122.820 -0.056 0.000 1.940 248 A HA -0.149 4.171 4.320 0.000 0.000 0.219 248 A C 2.380 179.939 177.584 -0.043 0.000 1.176 248 A CA 1.923 53.938 52.037 -0.036 0.000 0.631 248 A CB -1.103 17.886 19.000 -0.019 0.000 0.814 248 A HN 0.581 nan 8.150 nan 0.000 0.446 249 A N -0.742 122.034 122.820 -0.073 0.000 2.016 249 A HA 0.367 4.687 4.320 0.000 0.000 0.217 249 A C 2.361 179.938 177.584 -0.012 0.000 1.162 249 A CA 1.502 53.505 52.037 -0.055 0.000 0.662 249 A CB -0.644 18.303 19.000 -0.089 0.000 0.812 249 A HN 0.925 nan 8.150 nan 0.000 0.450 250 A N 0.351 123.186 122.820 0.025 0.000 1.930 250 A HA 0.259 4.579 4.320 0.000 0.000 0.215 250 A C 1.341 178.970 177.584 0.075 0.000 1.176 250 A CA 0.879 52.985 52.037 0.114 0.000 0.632 250 A CB -0.668 18.521 19.000 0.316 0.000 0.819 250 A HN 0.766 nan 8.150 nan 0.000 0.445 251 I N -3.135 117.464 120.570 0.048 0.000 3.244 251 I HA 0.337 4.508 4.170 0.000 0.000 0.314 251 I C 0.550 176.667 176.117 -0.000 0.000 1.043 251 I CA -0.411 60.904 61.300 0.024 0.000 1.099 251 I CB 0.498 38.499 38.000 0.000 0.000 1.449 251 I HN 0.201 nan 8.210 nan 0.000 0.625 252 N N -0.327 118.367 118.700 -0.009 0.000 2.238 252 N HA 0.166 4.907 4.740 0.000 0.000 0.235 252 N C -0.348 175.140 175.510 -0.036 0.000 1.209 252 N CA -0.257 52.782 53.050 -0.019 0.000 0.879 252 N CB 0.102 38.583 38.487 -0.011 0.000 1.136 252 N HN 0.880 nan 8.380 nan 0.000 0.517 253 T N -1.922 112.602 114.554 -0.052 0.000 2.604 253 T HA 0.496 4.846 4.350 0.000 0.000 0.267 253 T C -0.262 174.386 174.700 -0.088 0.000 0.923 253 T CA -0.918 61.134 62.100 -0.080 0.000 1.077 253 T CB 1.202 70.020 68.868 -0.084 0.000 1.392 253 T HN -0.076 nan 8.240 nan 0.000 0.531 254 R N 0.342 120.780 120.500 -0.103 0.000 2.267 254 R HA 0.533 4.873 4.340 0.000 0.000 0.319 254 R C -0.992 175.269 176.300 -0.064 0.000 1.067 254 R CA -0.625 55.426 56.100 -0.082 0.000 0.936 254 R CB 0.315 30.566 30.300 -0.082 0.000 1.006 254 R HN 0.308 nan 8.270 nan 0.000 0.452 255 L N 3.434 124.612 121.223 -0.076 0.000 2.325 255 L HA 0.347 4.688 4.340 0.000 0.000 0.279 255 L C -0.681 176.116 176.870 -0.122 0.000 1.054 255 L CA -0.166 54.627 54.840 -0.079 0.000 0.804 255 L CB 1.271 43.319 42.059 -0.019 0.000 1.200 255 L HN 0.708 nan 8.230 nan 0.000 0.436 256 C N 2.455 121.642 119.300 -0.189 0.000 2.401 256 C HA 1.016 5.476 4.460 0.000 0.000 0.356 256 C C 0.611 175.440 174.990 -0.268 0.000 1.192 256 C CA -0.185 58.642 59.018 -0.318 0.000 2.028 256 C CB 0.784 28.185 27.740 -0.565 0.000 2.344 256 C HN 1.010 nan 8.230 nan 0.000 0.525 257 G N -1.083 107.428 108.800 -0.482 0.000 2.548 257 G HA2 0.650 4.610 3.960 0.000 0.000 0.301 257 G HA3 0.650 4.610 3.960 0.000 0.000 0.301 257 G C -0.143 174.020 174.900 -1.228 0.000 1.349 257 G CA 0.126 44.632 45.100 -0.990 0.000 0.792 257 G HN 2.022 nan 8.290 nan 0.000 0.481 258 A N -1.100 120.512 122.820 -2.013 0.000 2.899 258 A HA -0.196 4.124 4.320 0.000 0.000 0.257 258 A C 1.454 178.861 177.584 -0.295 0.000 1.335 258 A CA 2.120 53.441 52.037 -1.193 0.000 0.924 258 A CB -2.092 16.268 19.000 -1.067 0.000 1.105 258 A HN 1.265 nan 8.150 nan 0.000 0.765 259 E N -0.768 119.363 120.200 -0.115 0.000 2.130 259 E HA -0.167 4.183 4.350 0.000 0.000 0.196 259 E C 1.685 178.207 176.600 -0.130 0.000 0.998 259 E CA 1.758 58.109 56.400 -0.081 0.000 0.806 259 E CB -0.133 29.558 29.700 -0.015 0.000 0.738 259 E HN 0.861 nan 8.360 nan 0.000 0.459 260 M N 0.555 120.074 119.600 -0.136 0.000 2.371 260 M HA 0.076 4.556 4.480 0.000 0.000 0.246 260 M C 0.710 176.892 176.300 -0.196 0.000 1.103 260 M CA -0.194 54.868 55.300 -0.396 0.000 1.010 260 M CB 0.778 32.910 32.600 -0.780 0.000 1.457 260 M HN -0.019 nan 8.290 nan 0.000 0.486 261 S N 1.067 116.794 115.700 0.045 0.000 2.589 261 S HA 0.343 4.813 4.470 0.000 0.000 0.265 261 S C 0.316 174.988 174.600 0.120 0.000 1.342 261 S CA -0.323 57.992 58.200 0.191 0.000 1.005 261 S CB 0.708 64.058 63.200 0.250 0.000 0.909 261 S HN 0.370 nan 8.310 nan 0.000 0.555 262 T N -2.166 112.492 114.554 0.174 0.000 2.906 262 T HA 0.706 5.056 4.350 0.000 0.000 0.295 262 T C -0.139 174.679 174.700 0.196 0.000 1.061 262 T CA 0.043 62.253 62.100 0.183 0.000 1.000 262 T CB 0.791 69.801 68.868 0.237 0.000 1.103 262 T HN 2.381 nan 8.240 nan 0.000 0.486 263 T N -0.075 114.584 114.554 0.175 0.000 0.541 263 T HA -0.207 4.144 4.350 0.000 0.000 0.774 263 T C 0.938 175.621 174.700 -0.027 0.000 0.992 263 T CA 0.680 62.852 62.100 0.120 0.000 4.077 263 T CB -0.962 68.088 68.868 0.304 0.000 2.303 263 T HN 1.415 nan 8.240 nan 0.000 0.398 264 R N 0.920 121.270 120.500 -0.250 0.000 2.152 264 R HA 0.002 4.342 4.340 0.000 0.000 0.232 264 R C 1.829 177.991 176.300 -0.230 0.000 1.117 264 R CA 2.013 57.938 56.100 -0.293 0.000 0.981 264 R CB -0.623 29.422 30.300 -0.425 0.000 0.870 264 R HN 0.626 nan 8.270 nan 0.000 0.451 265 F N 1.964 121.956 119.950 0.069 0.000 2.146 265 F HA -0.020 4.506 4.527 -0.002 0.000 0.298 265 F C 2.349 178.205 175.800 0.093 0.000 1.096 265 F CA 1.215 59.259 58.000 0.073 0.000 1.275 265 F CB -0.462 38.586 39.000 0.080 0.000 1.008 265 F HN 0.031 nan 8.300 nan 0.000 0.480 266 E N 0.258 120.631 120.200 0.288 0.000 2.047 266 E HA -0.144 4.206 4.350 0.000 0.000 0.191 266 E C 2.462 179.240 176.600 0.296 0.000 0.987 266 E CA 0.948 57.517 56.400 0.281 0.000 0.799 266 E CB -0.386 29.497 29.700 0.304 0.000 0.752 266 E HN 0.333 nan 8.360 nan 0.000 0.449 267 A N 1.372 124.287 122.820 0.158 0.000 1.908 267 A HA -0.304 4.016 4.320 0.000 0.000 0.218 267 A C 2.126 179.765 177.584 0.091 0.000 1.181 267 A CA 1.862 53.945 52.037 0.076 0.000 0.627 267 A CB -0.582 18.399 19.000 -0.032 0.000 0.818 267 A HN 0.246 nan 8.150 nan 0.000 0.445 268 Q N -0.606 119.237 119.800 0.073 0.000 2.119 268 Q HA -0.212 4.128 4.340 0.000 0.000 0.201 268 Q C 2.088 178.117 176.000 0.049 0.000 0.972 268 Q CA 1.657 57.491 55.803 0.052 0.000 0.847 268 Q CB -0.175 28.610 28.738 0.078 0.000 0.903 268 Q HN 0.800 nan 8.270 nan 0.000 0.433 269 E N -0.458 119.798 120.200 0.095 0.000 2.051 269 E HA -0.215 4.135 4.350 0.000 0.000 0.192 269 E C 1.492 178.080 176.600 -0.020 0.000 0.991 269 E CA 1.356 57.776 56.400 0.032 0.000 0.799 269 E CB -0.244 29.469 29.700 0.023 0.000 0.748 269 E HN 0.477 nan 8.360 nan 0.000 0.449 270 W N 0.452 121.686 121.300 -0.111 0.000 2.317 270 W HA -0.247 4.415 4.660 0.003 0.000 0.318 270 W C 2.268 178.673 176.519 -0.190 0.000 1.227 270 W CA 0.542 57.788 57.345 -0.165 0.000 1.269 270 W CB -0.592 28.755 29.460 -0.188 0.000 1.155 270 W HN 0.221 nan 8.180 nan 0.000 0.484 271 L N 0.218 121.451 121.223 0.017 0.000 1.994 271 L HA -0.208 4.132 4.340 0.000 0.000 0.208 271 L C 2.192 178.880 176.870 -0.304 0.000 1.071 271 L CA 1.987 56.681 54.840 -0.244 0.000 0.745 271 L CB -1.718 40.033 42.059 -0.513 0.000 0.892 271 L HN -0.004 nan 8.230 nan 0.000 0.431 272 E N -0.559 119.501 120.200 -0.234 0.000 2.038 272 E HA -0.265 4.085 4.350 0.000 0.000 0.195 272 E C 2.303 178.870 176.600 -0.054 0.000 1.000 272 E CA 1.781 58.137 56.400 -0.073 0.000 0.803 272 E CB -0.063 29.640 29.700 0.006 0.000 0.750 272 E HN 0.275 nan 8.360 nan 0.000 0.448 273 K N -1.022 119.329 120.400 -0.082 0.000 2.243 273 K HA -0.035 4.286 4.320 0.000 0.000 0.201 273 K C 1.843 178.378 176.600 -0.109 0.000 1.051 273 K CA 1.521 57.746 56.287 -0.103 0.000 0.970 273 K CB 0.220 32.629 32.500 -0.152 0.000 0.755 273 K HN 0.264 nan 8.250 nan 0.000 0.465 274 T N -4.600 109.899 114.554 -0.092 0.000 2.978 274 T HA 0.189 4.539 4.350 0.000 0.000 0.248 274 T C 1.268 175.952 174.700 -0.026 0.000 1.018 274 T CA 0.523 62.588 62.100 -0.058 0.000 1.026 274 T CB 0.496 69.356 68.868 -0.014 0.000 1.032 274 T HN 0.227 nan 8.240 nan 0.000 0.485 275 G N 2.882 111.665 108.800 -0.028 0.000 2.160 275 G HA2 -0.241 3.720 3.960 0.000 0.000 0.251 275 G HA3 -0.241 3.720 3.960 0.000 0.000 0.251 275 G C 0.199 175.093 174.900 -0.011 0.000 1.008 275 G CA 0.211 45.298 45.100 -0.022 0.000 0.724 275 G HN 1.173 nan 8.290 nan 0.000 0.514 276 I N -2.364 118.215 120.570 0.015 0.000 3.045 276 I HA 0.474 4.644 4.170 0.000 0.000 0.288 276 I C 1.188 177.280 176.117 -0.041 0.000 1.238 276 I CA 0.622 61.922 61.300 -0.000 0.000 1.396 276 I CB 0.609 38.615 38.000 0.009 0.000 1.355 276 I HN -0.070 nan 8.210 nan 0.000 0.601 277 S N 2.395 118.056 115.700 -0.064 0.000 2.540 277 S HA 0.315 4.785 4.470 0.000 0.000 0.222 277 S C 0.057 174.618 174.600 -0.066 0.000 1.008 277 S CA -0.245 57.921 58.200 -0.057 0.000 0.939 277 S CB 0.448 63.612 63.200 -0.059 0.000 0.865 277 S HN 0.478 nan 8.310 nan 0.000 0.499 278 V N 2.145 121.985 119.914 -0.122 0.000 2.569 278 V HA 0.454 4.574 4.120 0.000 0.000 0.301 278 V C -0.662 175.303 176.094 -0.216 0.000 1.044 278 V CA -0.712 61.499 62.300 -0.149 0.000 0.874 278 V CB 1.863 33.539 31.823 -0.246 0.000 1.002 278 V HN -0.027 nan 8.190 nan 0.000 0.424 279 V N 5.042 124.853 119.914 -0.172 0.000 2.439 279 V HA 0.359 4.479 4.120 0.000 0.000 0.282 279 V C 0.465 176.433 176.094 -0.210 0.000 1.039 279 V CA -0.189 61.974 62.300 -0.228 0.000 0.913 279 V CB 1.612 33.332 31.823 -0.172 0.000 0.983 279 V HN 0.986 nan 8.190 nan 0.000 0.460 280 Q N 1.498 121.140 119.800 -0.262 0.000 2.157 280 Q HA 0.217 4.558 4.340 0.000 0.000 0.229 280 Q C 0.294 176.188 176.000 -0.176 0.000 0.827 280 Q CA -0.244 55.449 55.803 -0.184 0.000 1.055 280 Q CB 0.956 29.599 28.738 -0.158 0.000 1.157 280 Q HN 0.767 nan 8.270 nan 0.000 0.482 281 S N 2.411 117.984 115.700 -0.211 0.000 2.810 281 S HA -0.103 4.367 4.470 0.000 0.000 0.329 281 S C 0.009 174.460 174.600 -0.248 0.000 1.231 281 S CA 0.477 58.559 58.200 -0.197 0.000 1.042 281 S CB 0.164 63.252 63.200 -0.185 0.000 0.756 281 S HN 0.250 nan 8.310 nan 0.000 0.504 282 D N 1.031 121.325 120.400 -0.175 0.000 2.350 282 D HA 0.121 4.762 4.640 0.000 0.000 0.249 282 D C 0.764 176.952 176.300 -0.186 0.000 1.119 282 D CA -0.328 53.587 54.000 -0.142 0.000 0.886 282 D CB 0.435 41.215 40.800 -0.033 0.000 1.195 282 D HN 0.524 nan 8.370 nan 0.000 0.437 283 Y N 2.318 122.556 120.300 -0.103 0.000 2.151 283 Y HA -0.259 4.292 4.550 0.002 0.000 0.284 283 Y C 1.740 177.594 175.900 -0.075 0.000 1.166 283 Y CA 1.756 59.775 58.100 -0.136 0.000 1.163 283 Y CB -0.353 38.020 38.460 -0.145 0.000 0.974 283 Y HN 0.493 nan 8.280 nan 0.000 0.511 284 N N -1.023 117.736 118.700 0.097 0.000 2.273 284 N HA 0.192 4.933 4.740 0.000 0.000 0.231 284 N C 0.678 176.165 175.510 -0.037 0.000 1.134 284 N CA -0.104 52.970 53.050 0.040 0.000 0.856 284 N CB 0.274 38.769 38.487 0.013 0.000 1.068 284 N HN 0.187 nan 8.380 nan 0.000 0.510 285 R N -0.799 119.672 120.500 -0.048 0.000 2.428 285 R HA 0.172 4.512 4.340 0.000 0.000 0.193 285 R C 1.427 177.833 176.300 0.177 0.000 0.852 285 R CA 0.753 56.812 56.100 -0.067 0.000 1.055 285 R CB -0.340 29.768 30.300 -0.320 0.000 1.343 285 R HN 0.403 nan 8.270 nan 0.000 0.655 286 C N -0.927 118.423 119.300 0.084 0.000 2.514 286 C HA 0.449 4.910 4.460 0.000 0.000 0.271 286 C C 1.559 176.656 174.990 0.178 0.000 1.399 286 C CA 0.587 59.665 59.018 0.101 0.000 1.765 286 C CB -0.024 27.709 27.740 -0.012 0.000 1.893 286 C HN 0.658 nan 8.230 nan 0.000 0.531 287 G N -0.982 107.949 108.800 0.218 0.000 3.254 287 G HA2 0.462 4.422 3.960 0.000 0.000 0.219 287 G HA3 0.462 4.422 3.960 0.000 0.000 0.219 287 G C 0.685 175.801 174.900 0.361 0.000 0.964 287 G CA 0.582 45.913 45.100 0.385 0.000 0.823 287 G HN 2.109 nan 8.290 nan 0.000 0.579 288 G N -1.292 107.608 108.800 0.166 0.000 2.526 288 G HA2 0.134 4.094 3.960 0.000 0.000 0.250 288 G HA3 0.134 4.094 3.960 0.000 0.000 0.250 288 G C 0.830 175.726 174.900 -0.007 0.000 1.289 288 G CA 0.167 45.342 45.100 0.124 0.000 0.947 288 G HN 1.120 nan 8.290 nan 0.000 0.517 289 V N 0.532 120.423 119.914 -0.037 0.000 2.343 289 V HA -0.152 3.969 4.120 0.000 0.000 0.247 289 V C 3.162 179.176 176.094 -0.133 0.000 1.051 289 V CA 3.238 65.407 62.300 -0.218 0.000 1.036 289 V CB -1.147 30.335 31.823 -0.568 0.000 0.654 289 V HN 0.948 nan 8.190 nan 0.000 0.451 290 T N -0.471 114.101 114.554 0.031 0.000 2.788 290 T HA -0.230 4.121 4.350 0.000 0.000 0.268 290 T C 1.920 176.489 174.700 -0.218 0.000 1.044 290 T CA 1.904 64.008 62.100 0.006 0.000 1.139 290 T CB -0.148 68.776 68.868 0.093 0.000 0.867 290 T HN 0.536 nan 8.240 nan 0.000 0.454 291 E N 0.758 120.772 120.200 -0.311 0.000 2.112 291 E HA 0.090 4.440 4.350 0.000 0.000 0.190 291 E C 2.026 178.506 176.600 -0.201 0.000 0.979 291 E CA 0.545 56.736 56.400 -0.348 0.000 0.814 291 E CB -0.439 29.094 29.700 -0.279 0.000 0.762 291 E HN 0.407 nan 8.360 nan 0.000 0.460 292 L N 0.233 121.341 121.223 -0.193 0.000 2.079 292 L HA -0.187 4.154 4.340 0.000 0.000 0.210 292 L C 2.358 179.220 176.870 -0.012 0.000 1.081 292 L CA 0.888 55.600 54.840 -0.213 0.000 0.752 292 L CB -0.395 41.337 42.059 -0.546 0.000 0.896 292 L HN 0.242 nan 8.230 nan 0.000 0.433 293 L N -0.807 120.443 121.223 0.045 0.000 2.083 293 L HA -0.205 4.135 4.340 0.000 0.000 0.209 293 L C 2.808 179.704 176.870 0.042 0.000 1.083 293 L CA 1.237 56.154 54.840 0.129 0.000 0.752 293 L CB -0.429 41.689 42.059 0.099 0.000 0.899 293 L HN 0.215 nan 8.230 nan 0.000 0.433 294 R N -0.088 120.389 120.500 -0.038 0.000 2.092 294 R HA -0.076 4.264 4.340 0.000 0.000 0.231 294 R C 2.260 178.532 176.300 -0.046 0.000 1.119 294 R CA 1.152 57.215 56.100 -0.060 0.000 0.970 294 R CB -0.276 29.941 30.300 -0.138 0.000 0.864 294 R HN 0.339 nan 8.270 nan 0.000 0.440 295 I N 0.785 121.321 120.570 -0.058 0.000 2.394 295 I HA -0.275 3.895 4.170 0.000 0.000 0.251 295 I C 2.670 178.792 176.117 0.009 0.000 1.136 295 I CA 1.034 62.308 61.300 -0.043 0.000 1.425 295 I CB -0.167 37.787 38.000 -0.077 0.000 1.079 295 I HN 0.239 nan 8.210 nan 0.000 0.425 296 M N 0.776 120.404 119.600 0.046 0.000 2.108 296 M HA -0.255 4.225 4.480 0.000 0.000 0.261 296 M C 1.566 177.886 176.300 0.034 0.000 1.066 296 M CA 2.009 57.344 55.300 0.059 0.000 1.107 296 M CB -0.200 32.463 32.600 0.105 0.000 1.356 296 M HN 0.153 nan 8.290 nan 0.000 0.406 297 D N 0.423 120.848 120.400 0.042 0.000 2.178 297 D HA -0.067 4.574 4.640 0.000 0.000 0.202 297 D C 1.938 178.284 176.300 0.076 0.000 0.974 297 D CA 1.309 55.340 54.000 0.052 0.000 0.841 297 D CB -0.271 40.553 40.800 0.040 0.000 0.953 297 D HN 0.482 nan 8.370 nan 0.000 0.478 298 I N 0.386 121.003 120.570 0.078 0.000 2.286 298 I HA -0.227 3.943 4.170 0.000 0.000 0.245 298 I C 2.405 178.653 176.117 0.218 0.000 1.104 298 I CA 0.431 61.820 61.300 0.149 0.000 1.397 298 I CB -0.139 37.925 38.000 0.108 0.000 1.072 298 I HN 0.032 nan 8.210 nan 0.000 0.417 299 C N 0.676 120.047 119.300 0.119 0.000 2.398 299 C HA -0.236 4.225 4.460 0.000 0.000 0.276 299 C C 2.814 177.857 174.990 0.088 0.000 1.222 299 C CA 1.542 60.616 59.018 0.092 0.000 1.746 299 C CB -1.066 26.690 27.740 0.026 0.000 2.039 299 C HN 0.547 nan 8.230 nan 0.000 0.470 300 E N -0.182 120.054 120.200 0.061 0.000 2.077 300 E HA -0.296 4.054 4.350 0.000 0.000 0.193 300 E C 1.955 178.589 176.600 0.056 0.000 0.989 300 E CA 1.683 58.105 56.400 0.037 0.000 0.800 300 E CB -0.305 29.418 29.700 0.039 0.000 0.746 300 E HN 0.826 nan 8.360 nan 0.000 0.452 301 H N -0.487 118.579 119.070 -0.007 0.000 2.387 301 H HA -0.107 4.446 4.556 -0.004 0.000 0.299 301 H C 1.310 176.533 175.328 -0.176 0.000 1.090 301 H CA 2.303 58.296 56.048 -0.090 0.000 1.332 301 H CB -0.217 29.471 29.762 -0.124 0.000 1.386 301 H HN 0.297 nan 8.280 nan 0.000 0.516 302 H N -0.627 118.359 119.070 -0.140 0.000 2.547 302 H HA 0.075 4.628 4.556 -0.005 0.000 0.266 302 H C 0.654 175.908 175.328 -0.123 0.000 0.988 302 H CA 0.569 56.511 56.048 -0.176 0.000 1.147 302 H CB -0.078 29.646 29.762 -0.063 0.000 1.365 302 H HN 0.377 nan 8.280 nan 0.000 0.589 303 N N -0.083 118.602 118.700 -0.025 0.000 2.727 303 N HA -0.209 4.531 4.740 0.000 0.000 0.249 303 N C -0.941 174.572 175.510 0.004 0.000 1.048 303 N CA 0.561 53.601 53.050 -0.017 0.000 0.714 303 N CB -0.950 37.514 38.487 -0.038 0.000 0.959 303 N HN 0.502 nan 8.380 nan 0.000 0.544 304 A N 0.051 122.886 122.820 0.025 0.000 2.294 304 A HA 0.649 4.969 4.320 0.000 0.000 0.330 304 A C 0.164 177.747 177.584 -0.002 0.000 1.133 304 A CA -0.548 51.492 52.037 0.007 0.000 0.836 304 A CB 0.889 19.892 19.000 0.004 0.000 1.190 304 A HN 0.397 nan 8.150 nan 0.000 0.492 305 Q N -0.470 119.331 119.800 0.002 0.000 2.260 305 Q HA 0.496 4.836 4.340 0.000 0.000 0.238 305 Q C -1.299 174.707 176.000 0.011 0.000 0.948 305 Q CA -0.665 55.150 55.803 0.020 0.000 0.895 305 Q CB 1.760 30.548 28.738 0.084 0.000 1.218 305 Q HN 0.539 nan 8.270 nan 0.000 0.470 306 L N 2.336 123.577 121.223 0.030 0.000 2.316 306 L HA 0.429 4.769 4.340 0.000 0.000 0.280 306 L C -1.340 175.585 176.870 0.092 0.000 1.006 306 L CA 0.052 54.913 54.840 0.036 0.000 0.836 306 L CB 1.104 43.203 42.059 0.066 0.000 1.221 306 L HN 0.634 nan 8.230 nan 0.000 0.418 307 M N 7.282 126.919 119.600 0.062 0.000 1.960 307 M HA 0.390 4.870 4.480 0.000 0.000 0.271 307 M C -2.465 173.845 176.300 0.016 0.000 0.862 307 M CA -1.503 53.871 55.300 0.124 0.000 0.854 307 M CB 1.232 34.005 32.600 0.288 0.000 1.575 307 M HN 0.336 nan 8.290 nan 0.000 0.375 308 P HA -0.033 nan 4.420 nan 0.000 0.265 308 P C -0.471 176.730 177.300 -0.165 0.000 1.193 308 P CA 0.220 63.096 63.100 -0.374 0.000 0.765 308 P CB 0.212 31.219 31.700 -1.155 0.000 0.823 309 H N 3.224 122.193 119.070 -0.168 0.000 3.094 309 H HA 0.029 4.585 4.556 0.000 0.000 0.320 309 H C 0.069 175.438 175.328 0.067 0.000 1.000 309 H CA 0.986 57.017 56.048 -0.028 0.000 1.413 309 H CB -0.004 29.731 29.762 -0.044 0.000 1.405 309 H HN 0.199 nan 8.280 nan 0.000 0.586 310 N N 5.785 124.274 118.700 -0.351 0.000 2.707 310 N HA 0.079 4.819 4.740 0.000 0.000 0.249 310 N C -2.002 173.370 175.510 -0.230 0.000 1.299 310 N CA -0.556 52.398 53.050 -0.160 0.000 0.769 310 N CB 0.150 38.624 38.487 -0.022 0.000 1.236 310 N HN 0.701 nan 8.380 nan 0.000 0.524 311 W N 5.957 126.951 121.300 -0.510 0.000 1.851 311 W HA 0.358 5.018 4.660 0.000 0.000 0.303 311 W C -0.926 175.471 176.519 -0.202 0.000 0.969 311 W CA -0.326 56.800 57.345 -0.364 0.000 1.537 311 W CB 0.469 29.695 29.460 -0.389 0.000 1.682 311 W HN 0.281 nan 8.180 nan 0.000 0.367 312 K N 0.320 120.571 120.400 -0.249 0.000 3.248 312 K HA 0.427 4.747 4.320 0.000 0.000 0.312 312 K C -0.033 176.426 176.600 -0.234 0.000 1.021 312 K CA -0.005 56.180 56.287 -0.169 0.000 1.263 312 K CB 0.901 33.355 32.500 -0.076 0.000 3.424 312 K HN -0.117 nan 8.250 nan 0.000 1.112 313 T N -0.788 113.660 114.554 -0.176 0.000 2.927 313 T HA 0.320 4.670 4.350 0.000 0.000 0.286 313 T C 0.972 175.558 174.700 -0.189 0.000 1.040 313 T CA -0.062 61.944 62.100 -0.158 0.000 1.010 313 T CB 1.484 70.301 68.868 -0.085 0.000 1.177 313 T HN 0.539 nan 8.240 nan 0.000 0.546 314 G N 0.334 109.034 108.800 -0.165 0.000 2.516 314 G HA2 -0.130 3.830 3.960 0.000 0.000 0.221 314 G HA3 -0.130 3.830 3.960 0.000 0.000 0.221 314 G C 1.352 176.182 174.900 -0.116 0.000 1.107 314 G CA 0.777 45.786 45.100 -0.152 0.000 0.747 314 G HN 0.682 nan 8.290 nan 0.000 0.567 315 I N 0.581 121.092 120.570 -0.098 0.000 2.163 315 I HA -0.139 4.031 4.170 0.000 0.000 0.240 315 I C 2.945 178.993 176.117 -0.115 0.000 1.081 315 I CA 1.524 62.781 61.300 -0.071 0.000 1.353 315 I CB -0.550 37.426 38.000 -0.039 0.000 1.054 315 I HN 0.045 nan 8.210 nan 0.000 0.407 316 T N 0.841 115.300 114.554 -0.158 0.000 2.833 316 T HA -0.137 4.213 4.350 0.000 0.000 0.269 316 T C 1.981 176.468 174.700 -0.355 0.000 1.054 316 T CA 1.275 63.222 62.100 -0.255 0.000 1.135 316 T CB -0.300 68.443 68.868 -0.207 0.000 0.869 316 T HN 0.466 nan 8.240 nan 0.000 0.466 317 A N 1.442 124.084 122.820 -0.297 0.000 1.930 317 A HA 0.207 4.527 4.320 0.000 0.000 0.217 317 A C 2.667 180.183 177.584 -0.113 0.000 1.175 317 A CA 1.656 53.495 52.037 -0.329 0.000 0.627 317 A CB -1.064 17.708 19.000 -0.380 0.000 0.815 317 A HN 0.501 nan 8.150 nan 0.000 0.443 318 A N 0.052 122.838 122.820 -0.057 0.000 1.883 318 A HA 0.106 4.426 4.320 0.000 0.000 0.217 318 A C 2.522 180.158 177.584 0.085 0.000 1.186 318 A CA 2.254 54.330 52.037 0.065 0.000 0.624 318 A CB -1.094 17.942 19.000 0.060 0.000 0.822 318 A HN 1.090 nan 8.150 nan 0.000 0.444 319 A N -0.223 122.540 122.820 -0.096 0.000 1.908 319 A HA 0.130 4.450 4.320 0.000 0.000 0.218 319 A C 2.497 179.942 177.584 -0.231 0.000 1.181 319 A CA 2.192 54.125 52.037 -0.173 0.000 0.627 319 A CB -1.005 17.800 19.000 -0.326 0.000 0.818 319 A HN 1.116 nan 8.150 nan 0.000 0.445 320 A N -0.303 122.241 122.820 -0.459 0.000 1.933 320 A HA -0.146 4.175 4.320 0.000 0.000 0.218 320 A C 2.232 179.876 177.584 0.100 0.000 1.175 320 A CA 1.412 53.301 52.037 -0.246 0.000 0.628 320 A CB -0.437 18.415 19.000 -0.247 0.000 0.814 320 A HN 0.565 nan 8.150 nan 0.000 0.444 321 R N -1.308 119.254 120.500 0.104 0.000 2.081 321 R HA -0.096 4.245 4.340 0.000 0.000 0.235 321 R C 2.123 178.403 176.300 -0.033 0.000 1.131 321 R CA 1.440 57.571 56.100 0.051 0.000 0.960 321 R CB -0.485 29.828 30.300 0.022 0.000 0.856 321 R HN 0.659 nan 8.270 nan 0.000 0.436 322 H N -0.862 118.259 119.070 0.086 0.000 2.363 322 H HA -0.089 4.467 4.556 0.000 0.000 0.301 322 H C 1.889 177.292 175.328 0.126 0.000 1.074 322 H CA 1.339 57.466 56.048 0.131 0.000 1.354 322 H CB -0.153 29.694 29.762 0.141 0.000 1.397 322 H HN 0.135 nan 8.280 nan 0.000 0.516 323 F N 1.456 121.472 119.950 0.110 0.000 2.206 323 F HA -0.024 4.503 4.527 -0.001 0.000 0.298 323 F C 2.474 178.317 175.800 0.072 0.000 1.090 323 F CA 1.144 59.196 58.000 0.086 0.000 1.323 323 F CB -0.420 38.673 39.000 0.155 0.000 1.028 323 F HN 0.050 nan 8.300 nan 0.000 0.492 324 G N 0.582 109.451 108.800 0.115 0.000 2.446 324 G HA2 -0.322 3.638 3.960 0.000 0.000 0.217 324 G HA3 -0.322 3.638 3.960 0.000 0.000 0.217 324 G C 1.590 176.413 174.900 -0.128 0.000 1.168 324 G CA 1.159 46.261 45.100 0.004 0.000 0.771 324 G HN 0.413 nan 8.290 nan 0.000 0.551 325 I N 0.255 120.737 120.570 -0.146 0.000 2.830 325 I HA 0.034 4.204 4.170 0.000 0.000 0.263 325 I C 2.339 178.346 176.117 -0.183 0.000 1.230 325 I CA 0.476 61.656 61.300 -0.200 0.000 1.480 325 I CB 0.400 38.199 38.000 -0.336 0.000 1.095 325 I HN 0.039 nan 8.210 nan 0.000 0.455 326 V N -1.113 118.685 119.914 -0.194 0.000 2.825 326 V HA -0.037 4.083 4.120 0.000 0.000 0.246 326 V C 1.176 177.145 176.094 -0.209 0.000 1.068 326 V CA 0.472 62.672 62.300 -0.166 0.000 1.088 326 V CB 0.003 31.732 31.823 -0.157 0.000 0.733 326 V HN 0.442 nan 8.190 nan 0.000 0.468 327 C N 3.171 122.231 119.300 -0.400 0.000 2.365 327 C HA 0.161 4.621 4.460 0.000 0.000 0.412 327 C C 2.183 177.041 174.990 -0.220 0.000 1.023 327 C CA -0.571 58.202 59.018 -0.409 0.000 1.287 327 C CB -1.957 25.417 27.740 -0.611 0.000 1.675 327 C HN 0.703 nan 8.230 nan 0.000 0.520 328 H N 3.354 122.339 119.070 -0.142 0.000 2.521 328 H HA -0.104 4.452 4.556 0.000 0.000 0.286 328 H C 1.719 177.008 175.328 -0.063 0.000 1.034 328 H CA 1.671 57.664 56.048 -0.093 0.000 1.278 328 H CB -0.435 29.284 29.762 -0.072 0.000 1.386 328 H HN 0.819 nan 8.280 nan 0.000 0.567 329 I N -0.672 119.567 120.570 -0.551 0.000 3.291 329 I HA 0.097 4.267 4.170 0.000 0.000 0.279 329 I C -0.155 175.885 176.117 -0.129 0.000 1.294 329 I CA 0.106 61.215 61.300 -0.317 0.000 1.428 329 I CB 0.028 37.837 38.000 -0.318 0.000 1.070 329 I HN -0.073 nan 8.210 nan 0.000 0.478 330 S N 1.549 117.186 115.700 -0.105 0.000 2.474 330 S HA 0.179 4.649 4.470 0.000 0.000 0.321 330 S C 0.777 175.350 174.600 -0.046 0.000 1.080 330 S CA -0.551 57.636 58.200 -0.021 0.000 1.106 330 S CB 2.001 65.217 63.200 0.026 0.000 0.984 330 S HN 0.354 nan 8.310 nan 0.000 0.464 331 E N 2.523 122.680 120.200 -0.072 0.000 2.070 331 E HA -0.172 4.178 4.350 0.000 0.000 0.197 331 E C -0.626 175.739 176.600 -0.391 0.000 1.004 331 E CA 1.696 57.924 56.400 -0.287 0.000 0.805 331 E CB 0.124 29.583 29.700 -0.401 0.000 0.744 331 E HN 0.671 nan 8.360 nan 0.000 0.451 332 Y N -1.491 118.844 120.300 0.058 0.000 2.633 332 Y HA 0.447 4.997 4.550 -0.000 0.000 0.339 332 Y C -0.219 175.730 175.900 0.081 0.000 1.045 332 Y CA -1.236 56.892 58.100 0.046 0.000 1.098 332 Y CB 1.819 40.336 38.460 0.095 0.000 1.296 332 Y HN -0.145 nan 8.280 nan 0.000 0.494 333 V N -2.145 117.875 119.914 0.177 0.000 3.040 333 V HA 0.568 4.688 4.120 0.000 0.000 0.312 333 V C -0.650 175.252 176.094 -0.320 0.000 1.115 333 V CA -1.367 60.977 62.300 0.074 0.000 0.998 333 V CB 1.788 33.696 31.823 0.143 0.000 1.042 333 V HN 0.825 nan 8.190 nan 0.000 0.433 334 E N 1.292 121.210 120.200 -0.471 0.000 2.384 334 E HA 0.281 4.631 4.350 0.000 0.000 0.266 334 E C -1.888 174.508 176.600 -0.340 0.000 1.012 334 E CA -0.203 55.663 56.400 -0.890 0.000 0.901 334 E CB 0.685 30.137 29.700 -0.414 0.000 0.967 334 E HN 0.770 nan 8.360 nan 0.000 0.435 335 Y N 4.289 124.299 120.300 -0.483 0.000 2.396 335 Y HA 0.287 4.837 4.550 -0.000 0.000 0.332 335 Y C -1.449 174.466 175.900 0.026 0.000 1.034 335 Y CA -1.137 56.836 58.100 -0.211 0.000 1.057 335 Y CB 1.347 39.630 38.460 -0.295 0.000 1.220 335 Y HN 0.562 nan 8.280 nan 0.000 0.440 336 L N 6.887 127.984 121.223 -0.209 0.000 2.255 336 L HA 0.420 4.760 4.340 0.000 0.000 0.289 336 L C -1.252 175.630 176.870 0.020 0.000 1.046 336 L CA 0.035 54.826 54.840 -0.081 0.000 0.816 336 L CB 0.096 41.859 42.059 -0.493 0.000 1.197 336 L HN 0.694 nan 8.230 nan 0.000 0.427 337 H N 6.265 125.561 119.070 0.377 0.000 2.492 337 H HA 0.446 5.002 4.556 0.000 0.000 0.345 337 H C -2.217 173.186 175.328 0.125 0.000 1.136 337 H CA -2.044 54.215 56.048 0.351 0.000 1.202 337 H CB 2.449 32.504 29.762 0.489 0.000 1.524 337 H HN 0.427 nan 8.280 nan 0.000 0.506 338 P HA -0.100 nan 4.420 nan 0.000 0.223 338 P C 0.609 177.903 177.300 -0.010 0.000 1.144 338 P CA 0.965 64.016 63.100 -0.082 0.000 0.783 338 P CB 0.383 31.954 31.700 -0.214 0.000 0.771 339 D N -1.989 118.426 120.400 0.024 0.000 2.310 339 D HA -0.064 4.576 4.640 0.000 0.000 0.212 339 D C 0.814 176.826 176.300 -0.479 0.000 0.965 339 D CA 1.016 54.753 54.000 -0.438 0.000 0.879 339 D CB -0.286 39.908 40.800 -1.009 0.000 0.921 339 D HN 0.250 nan 8.370 nan 0.000 0.510 340 F N -2.087 117.998 119.950 0.226 0.000 2.746 340 F HA 0.262 4.789 4.527 0.001 0.000 0.320 340 F C 0.243 176.288 175.800 0.410 0.000 1.097 340 F CA -0.769 57.391 58.000 0.266 0.000 1.195 340 F CB 0.451 39.625 39.000 0.290 0.000 1.056 340 F HN -0.095 nan 8.300 nan 0.000 0.562 341 W N 0.883 122.286 121.300 0.171 0.000 3.211 341 W HA 0.247 4.908 4.660 0.001 0.000 0.335 341 W C -0.767 175.760 176.519 0.013 0.000 1.113 341 W CA -0.498 56.912 57.345 0.108 0.000 1.235 341 W CB 1.494 30.959 29.460 0.007 0.000 1.365 341 W HN -0.223 nan 8.180 nan 0.000 0.476 342 N N 2.253 120.514 118.700 -0.731 0.000 2.276 342 N HA 0.141 4.881 4.740 0.000 0.000 0.212 342 N C 0.834 175.945 175.510 -0.664 0.000 1.127 342 N CA -0.035 52.669 53.050 -0.576 0.000 0.834 342 N CB 0.466 38.713 38.487 -0.401 0.000 1.014 342 N HN 0.407 nan 8.380 nan 0.000 0.491 343 G N -0.786 107.423 108.800 -0.985 0.000 2.484 343 G HA2 -0.077 3.883 3.960 0.000 0.000 0.235 343 G HA3 -0.077 3.883 3.960 0.000 0.000 0.235 343 G C 0.954 175.733 174.900 -0.201 0.000 1.282 343 G CA -0.195 44.658 45.100 -0.411 0.000 0.857 343 G HN 0.102 nan 8.290 nan 0.000 0.571 344 T N 2.105 116.595 114.554 -0.106 0.000 2.720 344 T HA -0.136 4.214 4.350 0.000 0.000 0.268 344 T C 2.481 177.100 174.700 -0.136 0.000 1.037 344 T CA 1.095 63.141 62.100 -0.090 0.000 1.144 344 T CB -0.184 68.698 68.868 0.024 0.000 0.864 344 T HN 0.319 nan 8.240 nan 0.000 0.444 345 L N 0.435 121.630 121.223 -0.046 0.000 2.072 345 L HA -0.073 4.267 4.340 0.000 0.000 0.205 345 L C 2.913 179.702 176.870 -0.135 0.000 1.079 345 L CA 1.122 55.925 54.840 -0.062 0.000 0.752 345 L CB -0.979 41.099 42.059 0.031 0.000 0.906 345 L HN 0.269 nan 8.230 nan 0.000 0.436 346 T N -0.892 113.602 114.554 -0.099 0.000 2.759 346 T HA -0.194 4.157 4.350 0.000 0.000 0.269 346 T C 1.887 176.484 174.700 -0.172 0.000 1.042 346 T CA 1.176 63.204 62.100 -0.120 0.000 1.140 346 T CB -0.048 68.817 68.868 -0.006 0.000 0.864 346 T HN 0.293 nan 8.240 nan 0.000 0.455 347 Q N 0.167 119.848 119.800 -0.198 0.000 2.302 347 Q HA 0.145 4.485 4.340 0.000 0.000 0.202 347 Q C 1.863 177.698 176.000 -0.276 0.000 0.936 347 Q CA 0.940 56.613 55.803 -0.216 0.000 0.886 347 Q CB 0.175 28.792 28.738 -0.202 0.000 0.986 347 Q HN 0.600 nan 8.270 nan 0.000 0.487 348 Q N -0.953 118.606 119.800 -0.402 0.000 2.288 348 Q HA 0.105 4.445 4.340 0.000 0.000 0.256 348 Q C 1.618 177.216 176.000 -0.671 0.000 0.835 348 Q CA -0.176 55.255 55.803 -0.621 0.000 0.958 348 Q CB 0.524 28.664 28.738 -0.997 0.000 1.125 348 Q HN 0.074 nan 8.270 nan 0.000 0.513 349 L N 1.144 122.077 121.223 -0.483 0.000 2.093 349 L HA 0.003 4.343 4.340 0.000 0.000 0.208 349 L C 0.932 177.720 176.870 -0.136 0.000 1.085 349 L CA 1.518 56.221 54.840 -0.229 0.000 0.755 349 L CB -0.074 41.949 42.059 -0.060 0.000 0.904 349 L HN 0.154 nan 8.230 nan 0.000 0.435 350 T N -2.473 111.991 114.554 -0.149 0.000 2.942 350 T HA 0.614 4.964 4.350 0.000 0.000 0.289 350 T C -0.414 174.219 174.700 -0.112 0.000 1.044 350 T CA -0.818 61.218 62.100 -0.106 0.000 1.023 350 T CB 1.657 70.475 68.868 -0.085 0.000 1.123 350 T HN 0.043 nan 8.240 nan 0.000 0.512 351 L N 1.008 122.184 121.223 -0.078 0.000 2.333 351 L HA 0.543 4.883 4.340 0.000 0.000 0.269 351 L C 0.664 177.505 176.870 -0.048 0.000 1.010 351 L CA -1.163 53.636 54.840 -0.068 0.000 0.818 351 L CB 1.298 43.325 42.059 -0.053 0.000 1.306 351 L HN 0.900 nan 8.230 nan 0.000 0.430 352 N N 1.243 119.916 118.700 -0.045 0.000 2.740 352 N HA -0.148 4.593 4.740 0.000 0.000 0.248 352 N C -0.513 174.986 175.510 -0.018 0.000 1.062 352 N CA 0.235 53.269 53.050 -0.027 0.000 0.704 352 N CB -0.239 38.240 38.487 -0.014 0.000 0.968 352 N HN 0.630 nan 8.380 nan 0.000 0.547 353 E N 1.202 121.378 120.200 -0.040 0.000 2.465 353 E HA 0.055 4.405 4.350 0.000 0.000 0.260 353 E C -1.684 174.930 176.600 0.023 0.000 0.980 353 E CA -0.646 55.733 56.400 -0.034 0.000 0.927 353 E CB 0.273 29.896 29.700 -0.129 0.000 0.934 353 E HN 0.287 nan 8.360 nan 0.000 0.459 354 P HA 0.040 nan 4.420 nan 0.000 0.269 354 P C -0.171 177.229 177.300 0.165 0.000 1.209 354 P CA -0.137 63.011 63.100 0.080 0.000 0.776 354 P CB 0.606 32.343 31.700 0.061 0.000 0.876 355 K N 1.954 122.407 120.400 0.088 0.000 2.118 355 K HA 0.370 4.690 4.320 0.000 0.000 0.264 355 K C -0.274 176.296 176.600 -0.048 0.000 1.000 355 K CA -0.590 55.727 56.287 0.049 0.000 0.929 355 K CB 0.100 32.594 32.500 -0.010 0.000 1.021 355 K HN 0.328 nan 8.250 nan 0.000 0.463 356 I N 4.686 125.124 120.570 -0.221 0.000 2.396 356 I HA 0.229 4.399 4.170 0.000 0.000 0.289 356 I C -0.292 175.742 176.117 -0.139 0.000 1.056 356 I CA -0.146 61.020 61.300 -0.223 0.000 1.365 356 I CB 0.353 38.088 38.000 -0.441 0.000 1.407 356 I HN 0.383 nan 8.210 nan 0.000 0.509 357 I N 6.233 126.759 120.570 -0.074 0.000 2.439 357 I HA 0.214 4.385 4.170 0.000 0.000 0.283 357 I C 0.015 176.116 176.117 -0.026 0.000 1.023 357 I CA -0.216 61.054 61.300 -0.050 0.000 1.100 357 I CB 1.349 39.327 38.000 -0.037 0.000 1.238 357 I HN 0.585 nan 8.210 nan 0.000 0.445 358 D N 5.290 125.677 120.400 -0.023 0.000 2.870 358 D HA -0.196 4.444 4.640 0.000 0.000 0.228 358 D C 1.101 177.414 176.300 0.022 0.000 1.147 358 D CA 1.674 55.672 54.000 -0.003 0.000 0.757 358 D CB -0.814 39.985 40.800 -0.002 0.000 1.091 358 D HN 1.140 nan 8.370 nan 0.000 0.429 359 G N -2.283 106.535 108.800 0.030 0.000 2.179 359 G HA2 0.019 3.979 3.960 0.000 0.000 0.260 359 G HA3 0.019 3.979 3.960 0.000 0.000 0.260 359 G C 0.439 175.428 174.900 0.148 0.000 0.977 359 G CA 0.966 46.133 45.100 0.111 0.000 0.641 359 G HN 1.457 nan 8.290 nan 0.000 0.533 360 A N -0.230 122.630 122.820 0.066 0.000 2.350 360 A HA 0.922 5.242 4.320 0.000 0.000 0.318 360 A C -0.041 177.543 177.584 0.000 0.000 1.132 360 A CA -0.353 51.705 52.037 0.035 0.000 0.811 360 A CB 1.096 20.097 19.000 0.001 0.000 1.313 360 A HN 1.626 nan 8.150 nan 0.000 0.454 361 I N -1.492 119.049 120.570 -0.048 0.000 2.447 361 I HA 0.504 4.674 4.170 0.000 0.000 0.287 361 I C -0.600 175.470 176.117 -0.078 0.000 1.023 361 I CA -0.672 60.582 61.300 -0.076 0.000 1.083 361 I CB 1.789 39.695 38.000 -0.157 0.000 1.245 361 I HN 0.409 nan 8.210 nan 0.000 0.434 362 E N 5.083 125.251 120.200 -0.054 0.000 2.558 362 E HA 0.078 4.428 4.350 0.000 0.000 0.255 362 E C -0.511 176.045 176.600 -0.073 0.000 0.968 362 E CA 0.135 56.501 56.400 -0.056 0.000 0.939 362 E CB 1.509 31.191 29.700 -0.030 0.000 0.921 362 E HN 0.500 nan 8.360 nan 0.000 0.477 363 V N 3.869 123.711 119.914 -0.119 0.000 2.364 363 V HA 0.095 4.215 4.120 0.000 0.000 0.272 363 V C 0.741 176.790 176.094 -0.075 0.000 1.036 363 V CA -0.573 61.626 62.300 -0.168 0.000 0.880 363 V CB 0.963 32.590 31.823 -0.326 0.000 0.991 363 V HN 0.653 nan 8.190 nan 0.000 0.460 364 S N 2.384 118.087 115.700 0.005 0.000 2.617 364 S HA 0.240 4.711 4.470 0.000 0.000 0.269 364 S C 0.507 175.224 174.600 0.196 0.000 1.292 364 S CA -0.343 57.907 58.200 0.083 0.000 1.010 364 S CB 1.242 64.488 63.200 0.075 0.000 0.944 364 S HN 0.849 nan 8.310 nan 0.000 0.536 365 D N -0.084 120.423 120.400 0.178 0.000 2.434 365 D HA 0.098 4.739 4.640 0.000 0.000 0.232 365 D C 0.038 176.404 176.300 0.109 0.000 1.166 365 D CA -0.291 53.820 54.000 0.185 0.000 0.830 365 D CB -0.377 40.520 40.800 0.161 0.000 0.960 365 D HN 0.454 nan 8.370 nan 0.000 0.497 366 K N 0.988 121.460 120.400 0.118 0.000 2.436 366 K HA 0.160 4.481 4.320 0.000 0.000 0.275 366 K C -2.341 174.298 176.600 0.064 0.000 0.999 366 K CA -1.337 54.998 56.287 0.080 0.000 0.980 366 K CB 0.447 32.996 32.500 0.081 0.000 0.919 366 K HN 0.069 nan 8.250 nan 0.000 0.484 367 P HA -0.021 nan 4.420 nan 0.000 0.268 367 P C 0.272 177.554 177.300 -0.031 0.000 1.205 367 P CA 0.484 63.577 63.100 -0.013 0.000 0.771 367 P CB 0.823 32.512 31.700 -0.020 0.000 0.858 368 G N 1.911 110.675 108.800 -0.060 0.000 2.550 368 G HA2 -0.304 3.656 3.960 0.000 0.000 0.277 368 G HA3 -0.304 3.656 3.960 0.000 0.000 0.277 368 G C 0.654 175.418 174.900 -0.227 0.000 1.190 368 G CA 0.113 45.160 45.100 -0.089 0.000 0.971 368 G HN 0.480 nan 8.290 nan 0.000 0.559 369 L N 2.083 123.198 121.223 -0.180 0.000 2.554 369 L HA 0.365 4.705 4.340 0.000 0.000 0.226 369 L C 2.251 179.143 176.870 0.036 0.000 1.137 369 L CA 0.955 55.649 54.840 -0.244 0.000 0.863 369 L CB -0.481 41.522 42.059 -0.095 0.000 0.985 369 L HN 2.055 nan 8.230 nan 0.000 0.451 370 G N 1.365 110.198 108.800 0.055 0.000 2.198 370 G HA2 -0.283 3.678 3.960 0.000 0.000 0.257 370 G HA3 -0.283 3.678 3.960 0.000 0.000 0.257 370 G C 0.096 175.039 174.900 0.071 0.000 1.042 370 G CA -0.182 44.982 45.100 0.105 0.000 0.791 370 G HN 0.308 nan 8.290 nan 0.000 0.502 371 I N 0.345 120.940 120.570 0.042 0.000 2.371 371 I HA 0.280 4.450 4.170 0.000 0.000 0.290 371 I C 0.672 176.802 176.117 0.022 0.000 1.028 371 I CA -0.092 61.227 61.300 0.031 0.000 1.345 371 I CB 1.362 39.382 38.000 0.033 0.000 1.407 371 I HN 0.177 nan 8.210 nan 0.000 0.501 372 E N 6.729 126.934 120.200 0.008 0.000 2.173 372 E HA 0.253 4.603 4.350 0.000 0.000 0.249 372 E C -1.073 175.512 176.600 -0.025 0.000 0.923 372 E CA -0.933 55.465 56.400 -0.004 0.000 0.754 372 E CB 1.033 30.729 29.700 -0.007 0.000 1.177 372 E HN 0.389 nan 8.360 nan 0.000 0.430 373 L N 4.405 125.610 121.223 -0.031 0.000 2.410 373 L HA 0.138 4.478 4.340 0.000 0.000 0.273 373 L C 0.205 177.017 176.870 -0.096 0.000 1.152 373 L CA 0.010 54.804 54.840 -0.076 0.000 0.855 373 L CB 0.674 42.652 42.059 -0.135 0.000 1.129 373 L HN 0.391 nan 8.230 nan 0.000 0.463 374 N N 5.535 124.189 118.700 -0.077 0.000 2.605 374 N HA -0.027 4.713 4.740 0.000 0.000 0.282 374 N C 1.089 176.573 175.510 -0.044 0.000 1.206 374 N CA 0.016 53.038 53.050 -0.046 0.000 1.074 374 N CB 0.055 38.516 38.487 -0.044 0.000 1.434 374 N HN 0.584 nan 8.380 nan 0.000 0.506 375 I N 1.408 121.905 120.570 -0.120 0.000 2.151 375 I HA -0.261 3.909 4.170 0.000 0.000 0.243 375 I C 1.956 178.029 176.117 -0.072 0.000 1.080 375 I CA 1.154 62.330 61.300 -0.207 0.000 1.339 375 I CB -0.547 37.352 38.000 -0.167 0.000 1.039 375 I HN 0.575 nan 8.210 nan 0.000 0.409 376 E N 0.314 120.511 120.200 -0.004 0.000 2.070 376 E HA -0.276 4.075 4.350 0.000 0.000 0.197 376 E C 2.186 178.824 176.600 0.063 0.000 1.004 376 E CA 1.564 57.983 56.400 0.032 0.000 0.805 376 E CB -0.348 29.377 29.700 0.042 0.000 0.744 376 E HN 0.410 nan 8.360 nan 0.000 0.451 377 F N 1.399 121.316 119.950 -0.054 0.000 2.095 377 F HA -0.244 4.283 4.527 0.000 0.000 0.298 377 F C 2.241 178.020 175.800 -0.035 0.000 1.104 377 F CA 1.236 59.210 58.000 -0.044 0.000 1.232 377 F CB -0.316 38.652 39.000 -0.053 0.000 0.987 377 F HN -0.203 nan 8.300 nan 0.000 0.475 378 V N 0.379 120.288 119.914 -0.008 0.000 2.343 378 V HA -0.303 3.817 4.120 0.000 0.000 0.247 378 V C 2.241 178.288 176.094 -0.078 0.000 1.051 378 V CA 2.340 64.593 62.300 -0.078 0.000 1.036 378 V CB -0.766 31.043 31.823 -0.023 0.000 0.654 378 V HN 0.374 nan 8.190 nan 0.000 0.451 379 E N -0.298 119.882 120.200 -0.032 0.000 2.106 379 E HA -0.262 4.088 4.350 0.000 0.000 0.192 379 E C 2.304 178.867 176.600 -0.062 0.000 0.984 379 E CA 1.190 57.587 56.400 -0.005 0.000 0.806 379 E CB -0.132 29.584 29.700 0.028 0.000 0.750 379 E HN 0.682 nan 8.360 nan 0.000 0.458 380 Q N 1.039 120.774 119.800 -0.110 0.000 2.084 380 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 380 Q C 2.274 178.160 176.000 -0.190 0.000 0.978 380 Q CA 2.123 57.847 55.803 -0.132 0.000 0.844 380 Q CB 0.123 28.784 28.738 -0.128 0.000 0.898 380 Q HN 0.309 nan 8.270 nan 0.000 0.426 381 V N -1.623 118.097 119.914 -0.324 0.000 2.535 381 V HA -0.080 4.040 4.120 0.000 0.000 0.246 381 V C 2.374 178.372 176.094 -0.159 0.000 1.045 381 V CA 1.508 63.624 62.300 -0.307 0.000 1.058 381 V CB -1.275 30.227 31.823 -0.536 0.000 0.689 381 V HN 0.498 nan 8.190 nan 0.000 0.461 382 T N -1.953 112.531 114.554 -0.117 0.000 2.857 382 T HA 0.221 4.571 4.350 0.000 0.000 0.266 382 T C 1.958 176.638 174.700 -0.033 0.000 1.048 382 T CA 1.777 63.850 62.100 -0.044 0.000 1.139 382 T CB -0.378 68.491 68.868 0.003 0.000 0.874 382 T HN 1.603 nan 8.240 nan 0.000 0.455 383 G N 0.429 109.206 108.800 -0.038 0.000 2.195 383 G HA2 -0.119 3.841 3.960 0.000 0.000 0.246 383 G HA3 -0.119 3.841 3.960 0.000 0.000 0.246 383 G C 0.104 174.998 174.900 -0.010 0.000 0.984 383 G CA 0.779 45.863 45.100 -0.026 0.000 0.633 383 G HN 1.275 nan 8.290 nan 0.000 0.525 384 H N 0.794 119.863 119.070 -0.001 0.000 2.595 384 H HA 0.840 5.397 4.556 0.000 0.000 0.346 384 H C 0.658 176.000 175.328 0.024 0.000 1.181 384 H CA 0.049 56.099 56.048 0.004 0.000 1.242 384 H CB 0.922 30.681 29.762 -0.004 0.000 1.652 384 H HN 0.604 nan 8.280 nan 0.000 0.548 385 K N 1.458 121.870 120.400 0.019 0.000 2.382 385 K HA 0.171 4.491 4.320 0.000 0.000 0.275 385 K C -0.837 175.797 176.600 0.057 0.000 1.009 385 K CA -0.204 56.108 56.287 0.043 0.000 0.970 385 K CB 0.424 32.937 32.500 0.022 0.000 0.934 385 K HN 0.506 nan 8.250 nan 0.000 0.479 386 F N 0.000 119.925 119.950 -0.042 0.000 2.286 386 F HA 0.000 4.527 4.527 0.000 0.000 0.279 386 F CA 0.000 57.957 58.000 -0.071 0.000 1.383 386 F CB 0.000 38.959 39.000 -0.068 0.000 1.145 386 F HN 0.000 nan 8.300 nan 0.000 0.574