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 2xw9_1_A DATA FIRST_RESID 1 DATA SEQUENCE ILGGREAEAH ARPYMASVQL NGAHLcGGVL VAEQWVLSAA HcLEDAADGK DATA SEQUENCE VQVLLGAHSL SQPEPSKRLY DVLRAVPHPD SQPDTIDHDL LLLQLSEKAT DATA SEQUENCE LGPAVRPLPW QRVDRDVAPG TLcDVAGWGI VNHAGRRPDS LQHVLLPVLD DATA SEQUENCE RATcNRRTHH DGAITERLMc AESNRRDScK GDAGGPLVcG GVLEGVVTSG DATA SEQUENCE SRVcGNRKKP GIYTRVASYA AWIDSVLA 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.126 176.117 0.014 0.000 1.063 1 I CA 0.000 61.314 61.300 0.023 0.000 1.566 1 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 2 L N 4.240 125.477 121.223 0.025 0.000 2.307 2 L HA 0.729 5.107 4.340 0.064 0.000 0.282 2 L C 1.252 178.117 176.870 -0.007 0.000 1.051 2 L CA 0.658 55.508 54.840 0.016 0.000 0.804 2 L CB 1.359 43.446 42.059 0.046 0.000 1.197 2 L HN 0.914 nan 8.230 nan 0.000 0.431 3 G N 1.681 110.466 108.800 -0.026 0.000 2.153 3 G HA2 -0.194 3.804 3.960 0.064 0.000 0.252 3 G HA3 -0.194 3.804 3.960 0.064 0.000 0.252 3 G C 0.478 175.341 174.900 -0.062 0.000 0.994 3 G CA 0.284 45.361 45.100 -0.038 0.000 0.698 3 G HN 1.077 nan 8.290 nan 0.000 0.521 4 G N -1.221 107.533 108.800 -0.077 0.000 2.736 4 G HA2 0.786 4.785 3.960 0.064 0.000 0.229 4 G HA3 0.786 4.785 3.960 0.064 0.000 0.229 4 G C -0.030 174.794 174.900 -0.126 0.000 1.380 4 G CA -0.754 44.261 45.100 -0.141 0.000 1.040 4 G HN 0.502 nan 8.290 nan 0.000 0.568 5 R N -0.933 119.471 120.500 -0.161 0.000 2.774 5 R HA 0.278 4.656 4.340 0.064 0.000 0.272 5 R C -0.999 175.316 176.300 0.025 0.000 1.000 5 R CA -0.782 55.282 56.100 -0.060 0.000 0.906 5 R CB 2.312 32.587 30.300 -0.042 0.000 1.227 5 R HN 0.667 nan 8.270 nan 0.000 0.468 6 E N 1.325 121.555 120.200 0.050 0.000 2.415 6 E HA 0.154 4.542 4.350 0.064 0.000 0.263 6 E C -0.625 176.066 176.600 0.151 0.000 0.995 6 E CA -0.136 56.314 56.400 0.084 0.000 0.915 6 E CB 0.832 30.582 29.700 0.082 0.000 0.951 6 E HN 0.568 nan 8.360 nan 0.000 0.449 7 A N 4.450 127.365 122.820 0.159 0.000 2.386 7 A HA 0.046 4.405 4.320 0.064 0.000 0.248 7 A C 0.153 177.685 177.584 -0.087 0.000 1.082 7 A CA -0.270 51.787 52.037 0.034 0.000 0.789 7 A CB 0.418 19.382 19.000 -0.060 0.000 1.025 7 A HN 0.844 nan 8.150 nan 0.000 0.490 8 E N 1.236 121.318 120.200 -0.197 0.000 2.351 8 E HA 0.334 4.722 4.350 0.064 0.000 0.266 8 E C 0.383 176.731 176.600 -0.421 0.000 1.031 8 E CA -0.120 56.129 56.400 -0.253 0.000 0.911 8 E CB 0.371 29.964 29.700 -0.178 0.000 0.986 8 E HN 0.762 nan 8.360 nan 0.000 0.446 9 A N 5.447 127.866 122.820 -0.669 0.000 2.548 9 A HA -0.042 4.316 4.320 0.064 0.000 0.247 9 A C 0.170 177.466 177.584 -0.480 0.000 1.067 9 A CA 0.411 51.870 52.037 -0.963 0.000 0.757 9 A CB -0.120 18.375 19.000 -0.842 0.000 0.996 9 A HN 1.023 nan 8.150 nan 0.000 0.504 10 H N -0.101 118.886 119.070 -0.138 0.000 3.211 10 H HA -0.256 4.339 4.556 0.065 0.000 0.240 10 H C 1.285 176.554 175.328 -0.098 0.000 1.148 10 H CA 1.188 57.194 56.048 -0.070 0.000 1.160 10 H CB -1.815 27.927 29.762 -0.034 0.000 1.232 10 H HN 1.025 nan 8.280 nan 0.000 0.321 11 A N 0.821 123.587 122.820 -0.091 0.000 2.206 11 A HA 0.081 4.440 4.320 0.064 0.000 0.211 11 A C 1.469 178.978 177.584 -0.126 0.000 1.158 11 A CA 0.421 52.404 52.037 -0.090 0.000 0.761 11 A CB 0.129 19.055 19.000 -0.124 0.000 0.801 11 A HN 0.313 nan 8.150 nan 0.000 0.473 12 R N 0.096 120.455 120.500 -0.235 0.000 2.587 12 R HA 0.214 4.592 4.340 0.064 0.000 0.283 12 R C -2.235 173.716 176.300 -0.583 0.000 1.472 12 R CA -1.498 54.263 56.100 -0.566 0.000 1.578 12 R CB 1.007 30.886 30.300 -0.702 0.000 1.130 12 R HN 0.181 nan 8.270 nan 0.000 0.602 13 P HA -0.141 nan 4.420 nan 0.000 0.237 13 P C 0.385 177.685 177.300 0.001 0.000 1.178 13 P CA 0.840 63.908 63.100 -0.054 0.000 0.766 13 P CB 0.079 31.808 31.700 0.048 0.000 0.876 14 Y N -2.613 117.743 120.300 0.094 0.000 2.546 14 Y HA 0.379 4.965 4.550 0.060 0.000 0.287 14 Y C 1.128 177.100 175.900 0.120 0.000 1.158 14 Y CA -1.004 57.154 58.100 0.098 0.000 1.307 14 Y CB -1.149 37.364 38.460 0.089 0.000 1.036 14 Y HN -0.226 nan 8.280 nan 0.000 0.532 15 M N 2.288 121.821 119.600 -0.112 0.000 2.219 15 M HA 0.536 5.054 4.480 0.064 0.000 0.353 15 M C -0.497 175.957 176.300 0.258 0.000 1.304 15 M CA -0.670 54.680 55.300 0.084 0.000 1.115 15 M CB 0.412 32.959 32.600 -0.088 0.000 1.664 15 M HN 0.309 nan 8.290 nan 0.000 0.459 16 A N 3.392 126.411 122.820 0.331 0.000 2.365 16 A HA 0.716 5.074 4.320 0.064 0.000 0.318 16 A C -0.905 176.910 177.584 0.384 0.000 1.091 16 A CA -0.718 51.498 52.037 0.299 0.000 0.763 16 A CB 1.391 20.509 19.000 0.196 0.000 1.248 16 A HN 0.742 nan 8.150 nan 0.000 0.442 17 S N 1.706 117.510 115.700 0.172 0.000 2.422 17 S HA 0.491 4.999 4.470 0.064 0.000 0.308 17 S C -0.508 174.107 174.600 0.025 0.000 1.097 17 S CA -0.433 57.797 58.200 0.050 0.000 1.099 17 S CB 0.140 63.078 63.200 -0.438 0.000 0.976 17 S HN 0.737 nan 8.310 nan 0.000 0.471 18 V N 6.866 126.788 119.914 0.013 0.000 2.432 18 V HA 0.344 4.502 4.120 0.064 0.000 0.271 18 V C 0.220 176.236 176.094 -0.129 0.000 1.046 18 V CA -0.233 62.043 62.300 -0.039 0.000 0.945 18 V CB 0.952 32.763 31.823 -0.020 0.000 0.992 18 V HN 0.823 nan 8.190 nan 0.000 0.471 19 Q N 3.869 123.618 119.800 -0.085 0.000 2.345 19 Q HA 0.669 5.047 4.340 0.064 0.000 0.268 19 Q C -1.299 174.661 176.000 -0.066 0.000 1.054 19 Q CA -0.983 54.764 55.803 -0.093 0.000 0.835 19 Q CB 3.096 31.792 28.738 -0.070 0.000 1.339 19 Q HN 0.551 nan 8.270 nan 0.000 0.447 20 L N 2.926 124.110 121.223 -0.066 0.000 2.376 20 L HA 0.387 4.766 4.340 0.064 0.000 0.275 20 L C -0.748 176.101 176.870 -0.035 0.000 0.987 20 L CA -0.022 54.792 54.840 -0.044 0.000 0.828 20 L CB 1.106 43.140 42.059 -0.042 0.000 1.249 20 L HN 0.586 nan 8.230 nan 0.000 0.409 21 N N 4.315 122.998 118.700 -0.028 0.000 2.716 21 N HA -0.219 4.559 4.740 0.064 0.000 0.250 21 N C 0.960 176.454 175.510 -0.027 0.000 1.033 21 N CA 1.332 54.367 53.050 -0.024 0.000 0.727 21 N CB -1.158 37.318 38.487 -0.019 0.000 0.950 21 N HN 1.237 nan 8.380 nan 0.000 0.541 22 G N -2.531 106.250 108.800 -0.032 0.000 2.162 22 G HA2 -0.104 3.894 3.960 0.064 0.000 0.260 22 G HA3 -0.104 3.894 3.960 0.064 0.000 0.260 22 G C 0.131 175.009 174.900 -0.038 0.000 0.976 22 G CA 0.839 45.917 45.100 -0.036 0.000 0.655 22 G HN 1.201 nan 8.290 nan 0.000 0.533 23 A N -0.426 122.372 122.820 -0.036 0.000 2.330 23 A HA 0.712 5.070 4.320 0.064 0.000 0.327 23 A C -0.036 177.527 177.584 -0.036 0.000 1.155 23 A CA -0.016 52.006 52.037 -0.025 0.000 0.803 23 A CB 0.733 19.725 19.000 -0.014 0.000 1.208 23 A HN 1.266 nan 8.150 nan 0.000 0.477 24 H N 1.463 120.468 119.070 -0.108 0.000 3.034 24 H HA 0.202 4.794 4.556 0.059 0.000 0.324 24 H C 0.422 175.726 175.328 -0.041 0.000 1.015 24 H CA 0.753 56.730 56.048 -0.118 0.000 1.429 24 H CB 0.571 30.230 29.762 -0.173 0.000 1.429 24 H HN 0.570 nan 8.280 nan 0.000 0.585 25 L N 5.181 125.989 121.223 -0.691 0.000 2.588 25 L HA 0.271 4.649 4.340 0.064 0.000 0.194 25 L C -0.028 176.559 176.870 -0.473 0.000 1.070 25 L CA 1.256 55.848 54.840 -0.415 0.000 0.852 25 L CB 0.156 42.089 42.059 -0.210 0.000 1.199 25 L HN 0.864 nan 8.230 nan 0.000 0.486 26 c N -2.175 116.110 118.600 -0.525 0.000 3.332 26 c HA 0.842 5.450 4.570 0.064 0.000 0.329 26 c C 0.631 174.750 174.090 0.048 0.000 1.434 26 c CA -0.528 55.699 56.329 -0.169 0.000 1.314 26 c CB 0.583 43.075 42.510 -0.031 0.000 1.664 26 c HN 0.517 nan 8.230 nan 0.000 0.457 27 G N -0.525 108.426 108.800 0.251 0.000 2.599 27 G HA2 0.676 4.674 3.960 0.064 0.000 0.264 27 G HA3 0.676 4.674 3.960 0.064 0.000 0.264 27 G C 0.040 175.070 174.900 0.216 0.000 1.200 27 G CA 0.147 45.449 45.100 0.338 0.000 0.896 27 G HN 1.969 nan 8.290 nan 0.000 0.536 28 G N -2.594 106.350 108.800 0.241 0.000 2.600 28 G HA2 0.603 4.601 3.960 0.064 0.000 0.293 28 G HA3 0.603 4.601 3.960 0.064 0.000 0.293 28 G C -1.884 173.145 174.900 0.215 0.000 1.408 28 G CA -0.077 45.133 45.100 0.182 0.000 0.782 28 G HN 1.448 nan 8.290 nan 0.000 0.482 29 V N 0.253 120.273 119.914 0.176 0.000 2.668 29 V HA 0.640 4.799 4.120 0.064 0.000 0.304 29 V C -1.071 175.118 176.094 0.157 0.000 1.071 29 V CA -0.878 61.548 62.300 0.210 0.000 0.894 29 V CB 1.503 33.429 31.823 0.173 0.000 1.008 29 V HN 0.935 nan 8.190 nan 0.000 0.425 30 L N 7.394 128.732 121.223 0.192 0.000 2.433 30 L HA 0.336 4.714 4.340 0.064 0.000 0.275 30 L C 0.920 177.876 176.870 0.142 0.000 1.128 30 L CA 1.128 56.055 54.840 0.145 0.000 0.875 30 L CB 1.458 43.602 42.059 0.141 0.000 1.171 30 L HN 0.733 nan 8.230 nan 0.000 0.463 31 V N 2.220 122.199 119.914 0.110 0.000 3.645 31 V HA 0.757 4.915 4.120 0.064 0.000 0.275 31 V C 0.572 176.780 176.094 0.189 0.000 1.356 31 V CA 0.564 62.927 62.300 0.106 0.000 1.051 31 V CB -0.447 31.285 31.823 -0.152 0.000 0.828 31 V HN 0.831 nan 8.190 nan 0.000 0.441 32 A N -0.259 122.671 122.820 0.183 0.000 2.588 32 A HA 0.640 4.998 4.320 0.064 0.000 0.290 32 A C 0.388 178.069 177.584 0.161 0.000 1.136 32 A CA 0.016 52.173 52.037 0.200 0.000 0.681 32 A CB 0.862 20.006 19.000 0.240 0.000 1.282 32 A HN 0.086 nan 8.150 nan 0.000 0.421 33 E N -0.440 119.839 120.200 0.130 0.000 2.204 33 E HA -0.173 4.215 4.350 0.064 0.000 0.195 33 E C 1.116 177.708 176.600 -0.014 0.000 0.990 33 E CA 1.424 57.857 56.400 0.055 0.000 0.821 33 E CB 0.197 29.926 29.700 0.049 0.000 0.750 33 E HN 0.579 nan 8.360 nan 0.000 0.477 34 Q N -0.963 118.851 119.800 0.023 0.000 2.179 34 Q HA 0.076 4.454 4.340 0.064 0.000 0.213 34 Q C -1.238 174.506 176.000 -0.427 0.000 0.833 34 Q CA -0.254 55.420 55.803 -0.216 0.000 0.990 34 Q CB 0.608 29.191 28.738 -0.258 0.000 1.132 34 Q HN 0.088 nan 8.270 nan 0.000 0.493 35 W N -0.233 121.020 121.300 -0.078 0.000 2.957 35 W HA 0.505 5.202 4.660 0.062 0.000 0.336 35 W C -1.113 175.365 176.519 -0.069 0.000 1.087 35 W CA -0.657 56.641 57.345 -0.078 0.000 1.235 35 W CB 1.545 30.951 29.460 -0.090 0.000 1.399 35 W HN -0.331 nan 8.180 nan 0.000 0.480 36 V N 4.679 124.696 119.914 0.171 0.000 2.495 36 V HA 0.430 4.588 4.120 0.064 0.000 0.298 36 V C -0.730 175.436 176.094 0.120 0.000 1.031 36 V CA -1.022 61.345 62.300 0.112 0.000 0.871 36 V CB 1.539 33.401 31.823 0.064 0.000 0.988 36 V HN 0.379 nan 8.190 nan 0.000 0.432 37 L N 4.615 125.881 121.223 0.072 0.000 2.307 37 L HA 0.805 5.184 4.340 0.064 0.000 0.282 37 L C 0.112 177.023 176.870 0.068 0.000 1.051 37 L CA 1.161 56.030 54.840 0.048 0.000 0.804 37 L CB 1.601 43.634 42.059 -0.042 0.000 1.197 37 L HN 0.799 nan 8.230 nan 0.000 0.431 38 S N 2.941 118.684 115.700 0.070 0.000 2.973 38 S HA 0.917 5.425 4.470 0.064 0.000 0.317 38 S C -1.343 173.271 174.600 0.024 0.000 1.196 38 S CA -0.115 58.121 58.200 0.059 0.000 0.894 38 S CB 0.911 64.151 63.200 0.066 0.000 1.292 38 S HN 0.971 nan 8.310 nan 0.000 0.614 39 A N 0.464 123.285 122.820 0.000 0.000 2.324 39 A HA 0.798 5.157 4.320 0.064 0.000 0.330 39 A C 1.035 178.580 177.584 -0.065 0.000 1.165 39 A CA 0.086 52.084 52.037 -0.065 0.000 0.813 39 A CB 0.781 19.734 19.000 -0.078 0.000 1.197 39 A HN 1.330 nan 8.150 nan 0.000 0.484 40 A N 0.874 123.612 122.820 -0.137 0.000 1.908 40 A HA -0.154 4.204 4.320 0.064 0.000 0.218 40 A C 1.626 179.200 177.584 -0.017 0.000 1.181 40 A CA 1.901 53.884 52.037 -0.090 0.000 0.627 40 A CB -0.903 18.011 19.000 -0.143 0.000 0.818 40 A HN 0.889 nan 8.150 nan 0.000 0.445 41 H N -1.018 118.037 119.070 -0.026 0.000 2.521 41 H HA -0.061 4.528 4.556 0.056 0.000 0.286 41 H C 2.186 177.503 175.328 -0.017 0.000 1.034 41 H CA 0.541 56.575 56.048 -0.024 0.000 1.278 41 H CB -0.927 28.815 29.762 -0.034 0.000 1.386 41 H HN 0.539 nan 8.280 nan 0.000 0.567 42 c N 0.300 118.949 118.600 0.082 0.000 2.413 42 c HA -0.128 4.480 4.570 0.064 0.000 0.277 42 c C 2.787 176.897 174.090 0.033 0.000 1.265 42 c CA 0.575 56.928 56.329 0.041 0.000 1.752 42 c CB -1.096 41.422 42.510 0.015 0.000 1.998 42 c HN 0.381 nan 8.230 nan 0.000 0.489 43 L N 0.837 122.086 121.223 0.043 0.000 2.478 43 L HA 0.050 4.428 4.340 0.064 0.000 0.223 43 L C 1.822 178.715 176.870 0.039 0.000 1.140 43 L CA 1.330 56.192 54.840 0.037 0.000 0.842 43 L CB -0.633 41.454 42.059 0.047 0.000 0.953 43 L HN 0.224 nan 8.230 nan 0.000 0.452 44 E N 0.169 120.400 120.200 0.052 0.000 2.499 44 E HA -0.133 4.255 4.350 0.064 0.000 0.207 44 E C -0.274 176.334 176.600 0.013 0.000 1.175 44 E CA 0.470 56.889 56.400 0.031 0.000 0.932 44 E CB -0.252 29.460 29.700 0.021 0.000 0.906 44 E HN 0.290 nan 8.360 nan 0.000 0.556 45 D N -0.223 120.185 120.400 0.013 0.000 2.586 45 D HA 0.422 5.100 4.640 0.064 0.000 0.254 45 D C -1.426 174.872 176.300 -0.002 0.000 1.248 45 D CA 0.033 54.034 54.000 0.001 0.000 0.843 45 D CB 0.636 41.434 40.800 -0.003 0.000 1.332 45 D HN 0.050 nan 8.370 nan 0.000 0.523 46 A N 0.576 123.396 122.820 -0.001 0.000 2.586 46 A HA 0.739 5.098 4.320 0.064 0.000 0.296 46 A C 0.279 177.864 177.584 0.002 0.000 1.040 46 A CA 0.152 52.191 52.037 0.003 0.000 0.701 46 A CB 0.778 19.777 19.000 -0.001 0.000 1.277 46 A HN 0.986 nan 8.150 nan 0.000 0.413 47 A N 0.976 123.799 122.820 0.005 0.000 5.479 47 A HA -0.174 4.185 4.320 0.064 0.000 0.301 47 A C 0.349 177.935 177.584 0.004 0.000 1.961 47 A CA 1.644 53.684 52.037 0.004 0.000 0.716 47 A CB -1.563 17.438 19.000 0.000 0.000 1.266 47 A HN 1.351 nan 8.150 nan 0.000 0.372 48 D N 1.001 121.402 120.400 0.001 0.000 2.559 48 D HA 0.426 5.104 4.640 0.064 0.000 0.234 48 D C 0.670 176.968 176.300 -0.003 0.000 1.226 48 D CA 0.907 54.907 54.000 -0.000 0.000 0.830 48 D CB -0.497 40.303 40.800 -0.000 0.000 1.028 48 D HN 0.933 nan 8.370 nan 0.000 0.492 49 G N 0.752 109.549 108.800 -0.004 0.000 2.614 49 G HA2 0.014 4.013 3.960 0.064 0.000 0.239 49 G HA3 0.014 4.013 3.960 0.064 0.000 0.239 49 G C 0.190 175.084 174.900 -0.009 0.000 1.240 49 G CA -0.421 44.674 45.100 -0.008 0.000 0.842 49 G HN 0.041 nan 8.290 nan 0.000 0.584 50 K N 0.960 121.352 120.400 -0.013 0.000 2.250 50 K HA 0.348 4.706 4.320 0.064 0.000 0.285 50 K C -0.341 176.250 176.600 -0.016 0.000 1.097 50 K CA -0.455 55.823 56.287 -0.014 0.000 0.913 50 K CB 0.374 32.864 32.500 -0.016 0.000 1.179 50 K HN 0.135 nan 8.250 nan 0.000 0.462 51 V N 5.306 125.212 119.914 -0.013 0.000 2.461 51 V HA 0.203 4.361 4.120 0.064 0.000 0.275 51 V C -0.038 176.050 176.094 -0.010 0.000 1.047 51 V CA -0.305 61.987 62.300 -0.014 0.000 0.955 51 V CB 1.025 32.844 31.823 -0.008 0.000 0.988 51 V HN 0.822 nan 8.190 nan 0.000 0.471 52 Q N 2.861 122.655 119.800 -0.010 0.000 2.544 52 Q HA 0.767 5.145 4.340 0.064 0.000 0.291 52 Q C -1.668 174.342 176.000 0.015 0.000 1.068 52 Q CA -0.879 54.927 55.803 0.006 0.000 0.785 52 Q CB 3.074 31.810 28.738 -0.002 0.000 1.481 52 Q HN 0.502 nan 8.270 nan 0.000 0.430 53 V N 1.825 121.774 119.914 0.057 0.000 2.483 53 V HA 0.342 4.500 4.120 0.064 0.000 0.297 53 V C -1.258 174.910 176.094 0.123 0.000 1.027 53 V CA -0.703 61.640 62.300 0.071 0.000 0.855 53 V CB 1.638 33.498 31.823 0.062 0.000 0.995 53 V HN 0.540 nan 8.190 nan 0.000 0.424 54 L N 6.821 128.084 121.223 0.066 0.000 2.257 54 L HA 0.605 4.984 4.340 0.064 0.000 0.290 54 L C -0.625 176.318 176.870 0.122 0.000 1.044 54 L CA 0.461 55.340 54.840 0.066 0.000 0.810 54 L CB 0.589 42.616 42.059 -0.054 0.000 1.193 54 L HN 0.528 nan 8.230 nan 0.000 0.425 55 L N 4.639 125.984 121.223 0.203 0.000 2.334 55 L HA 0.632 5.010 4.340 0.064 0.000 0.270 55 L C 1.184 178.175 176.870 0.202 0.000 1.018 55 L CA -0.473 54.492 54.840 0.208 0.000 0.811 55 L CB 1.626 43.814 42.059 0.215 0.000 1.271 55 L HN 0.787 nan 8.230 nan 0.000 0.443 56 G N 1.116 110.040 108.800 0.206 0.000 2.153 56 G HA2 -0.204 3.794 3.960 0.064 0.000 0.252 56 G HA3 -0.204 3.794 3.960 0.064 0.000 0.252 56 G C 0.112 175.206 174.900 0.324 0.000 0.994 56 G CA 0.197 45.424 45.100 0.212 0.000 0.698 56 G HN 0.911 nan 8.290 nan 0.000 0.521 57 A N -1.189 121.832 122.820 0.335 0.000 2.303 57 A HA 0.832 5.191 4.320 0.064 0.000 0.317 57 A C 0.479 178.304 177.584 0.402 0.000 1.149 57 A CA 0.688 52.936 52.037 0.352 0.000 0.822 57 A CB 1.135 20.261 19.000 0.210 0.000 1.131 57 A HN 0.789 nan 8.150 nan 0.000 0.493 58 H N 1.034 120.207 119.070 0.172 0.000 2.247 58 H HA 0.274 4.868 4.556 0.064 0.000 0.267 58 H C 1.021 176.504 175.328 0.258 0.000 0.952 58 H CA 1.213 57.295 56.048 0.057 0.000 1.250 58 H CB 0.117 29.706 29.762 -0.289 0.000 1.441 58 H HN 0.609 nan 8.280 nan 0.000 0.553 59 S N 0.519 116.269 115.700 0.084 0.000 2.545 59 S HA 0.150 4.658 4.470 0.064 0.000 0.275 59 S C 1.367 175.982 174.600 0.026 0.000 1.299 59 S CA -0.473 57.754 58.200 0.045 0.000 1.048 59 S CB 0.276 63.512 63.200 0.061 0.000 0.938 59 S HN 0.434 nan 8.310 nan 0.000 0.496 60 L N 4.087 125.273 121.223 -0.060 0.000 2.217 60 L HA -0.017 4.362 4.340 0.064 0.000 0.211 60 L C 2.430 179.246 176.870 -0.091 0.000 1.107 60 L CA 1.266 55.995 54.840 -0.184 0.000 0.783 60 L CB -0.401 41.487 42.059 -0.285 0.000 0.919 60 L HN 0.847 nan 8.230 nan 0.000 0.442 61 S N -3.065 112.611 115.700 -0.041 0.000 2.506 61 S HA 0.133 4.641 4.470 0.064 0.000 0.219 61 S C 0.894 175.492 174.600 -0.003 0.000 1.031 61 S CA -0.511 57.675 58.200 -0.023 0.000 0.911 61 S CB 0.295 63.486 63.200 -0.015 0.000 0.812 61 S HN 0.143 nan 8.310 nan 0.000 0.497 62 Q N 2.160 121.969 119.800 0.015 0.000 2.214 62 Q HA 0.563 4.941 4.340 0.064 0.000 0.251 62 Q C -2.923 173.100 176.000 0.039 0.000 0.936 62 Q CA -2.562 53.259 55.803 0.029 0.000 0.894 62 Q CB 0.496 29.260 28.738 0.044 0.000 1.252 62 Q HN 0.172 nan 8.270 nan 0.000 0.448 63 P HA 0.162 nan 4.420 nan 0.000 0.271 63 P C -0.959 176.375 177.300 0.056 0.000 1.216 63 P CA 0.087 63.207 63.100 0.034 0.000 0.771 63 P CB 0.639 32.351 31.700 0.021 0.000 0.864 64 E N 3.621 123.858 120.200 0.061 0.000 2.308 64 E HA 0.203 4.591 4.350 0.064 0.000 0.275 64 E C -1.864 174.753 176.600 0.028 0.000 0.890 64 E CA -1.735 54.711 56.400 0.077 0.000 0.754 64 E CB 1.569 31.371 29.700 0.169 0.000 1.207 64 E HN 0.244 nan 8.360 nan 0.000 0.426 65 P HA -0.179 nan 4.420 nan 0.000 0.218 65 P C 1.111 178.390 177.300 -0.035 0.000 1.149 65 P CA 1.191 64.277 63.100 -0.022 0.000 0.817 65 P CB 0.185 31.865 31.700 -0.032 0.000 0.785 66 S N -1.806 113.853 115.700 -0.070 0.000 2.527 66 S HA 0.052 4.561 4.470 0.064 0.000 0.222 66 S C 0.923 175.535 174.600 0.019 0.000 0.985 66 S CA -0.060 58.105 58.200 -0.058 0.000 0.921 66 S CB -0.601 62.495 63.200 -0.173 0.000 0.772 66 S HN 0.084 nan 8.310 nan 0.000 0.529 67 K N 1.815 122.240 120.400 0.042 0.000 2.412 67 K HA 0.301 4.659 4.320 0.064 0.000 0.281 67 K C -0.074 176.539 176.600 0.021 0.000 1.027 67 K CA 0.079 56.405 56.287 0.066 0.000 0.989 67 K CB 0.468 33.006 32.500 0.063 0.000 0.935 67 K HN 0.271 nan 8.250 nan 0.000 0.475 68 R N 3.466 123.986 120.500 0.034 0.000 2.548 68 R HA 0.228 4.606 4.340 0.064 0.000 0.280 68 R C -1.666 174.582 176.300 -0.087 0.000 1.061 68 R CA -0.719 55.328 56.100 -0.089 0.000 0.915 68 R CB 0.904 31.092 30.300 -0.185 0.000 1.210 68 R HN 0.399 nan 8.270 nan 0.000 0.442 69 L N 5.792 126.913 121.223 -0.170 0.000 2.257 69 L HA 0.412 4.790 4.340 0.064 0.000 0.290 69 L C -1.456 175.287 176.870 -0.211 0.000 1.044 69 L CA -0.194 54.588 54.840 -0.098 0.000 0.810 69 L CB 0.485 42.498 42.059 -0.076 0.000 1.193 69 L HN 0.717 nan 8.230 nan 0.000 0.425 70 Y N 3.073 123.356 120.300 -0.028 0.000 2.342 70 Y HA 0.314 4.902 4.550 0.063 0.000 0.334 70 Y C 0.733 176.606 175.900 -0.045 0.000 1.067 70 Y CA -0.606 57.472 58.100 -0.037 0.000 1.128 70 Y CB 1.118 39.553 38.460 -0.041 0.000 1.200 70 Y HN 0.544 nan 8.280 nan 0.000 0.464 71 D N 1.347 121.794 120.400 0.079 0.000 2.360 71 D HA 0.233 4.911 4.640 0.064 0.000 0.242 71 D C -0.759 175.557 176.300 0.026 0.000 1.184 71 D CA 0.018 54.038 54.000 0.032 0.000 0.930 71 D CB 1.544 42.345 40.800 0.001 0.000 1.161 71 D HN 0.146 nan 8.370 nan 0.000 0.447 72 V N 2.385 122.292 119.914 -0.012 0.000 2.357 72 V HA 0.027 4.185 4.120 0.064 0.000 0.284 72 V C 1.030 177.086 176.094 -0.063 0.000 1.018 72 V CA -0.525 61.745 62.300 -0.050 0.000 0.841 72 V CB 1.587 33.387 31.823 -0.038 0.000 0.991 72 V HN 0.367 nan 8.190 nan 0.000 0.437 73 L N 5.376 126.535 121.223 -0.106 0.000 2.072 73 L HA 0.228 4.606 4.340 0.064 0.000 0.205 73 L C 1.009 177.831 176.870 -0.079 0.000 1.079 73 L CA 1.749 56.532 54.840 -0.095 0.000 0.752 73 L CB -0.113 41.866 42.059 -0.133 0.000 0.906 73 L HN 0.584 nan 8.230 nan 0.000 0.436 74 R N -0.774 119.662 120.500 -0.107 0.000 2.548 74 R HA 0.659 5.038 4.340 0.064 0.000 0.280 74 R C -1.306 174.988 176.300 -0.011 0.000 1.061 74 R CA -0.152 55.924 56.100 -0.041 0.000 0.915 74 R CB 1.718 32.010 30.300 -0.013 0.000 1.210 74 R HN 0.109 nan 8.270 nan 0.000 0.442 75 A N 2.467 125.311 122.820 0.041 0.000 2.303 75 A HA 0.606 4.964 4.320 0.064 0.000 0.320 75 A C -0.622 177.037 177.584 0.124 0.000 1.192 75 A CA -0.592 51.493 52.037 0.079 0.000 0.821 75 A CB 1.287 20.321 19.000 0.057 0.000 1.188 75 A HN 0.376 nan 8.150 nan 0.000 0.492 76 V N 5.397 125.422 119.914 0.185 0.000 2.327 76 V HA 0.333 4.491 4.120 0.064 0.000 0.272 76 V C -2.359 173.910 176.094 0.292 0.000 1.019 76 V CA -1.387 61.044 62.300 0.218 0.000 0.814 76 V CB 1.071 33.023 31.823 0.215 0.000 1.040 76 V HN 0.830 nan 8.190 nan 0.000 0.440 77 P HA 0.120 nan 4.420 nan 0.000 0.274 77 P C -0.203 177.206 177.300 0.182 0.000 1.231 77 P CA -0.201 63.007 63.100 0.181 0.000 0.790 77 P CB 0.658 32.417 31.700 0.099 0.000 0.951 78 H N 3.804 122.785 119.070 -0.148 0.000 2.964 78 H HA 0.018 4.614 4.556 0.066 0.000 0.328 78 H C -1.365 173.829 175.328 -0.223 0.000 1.030 78 H CA -0.859 54.878 56.048 -0.517 0.000 1.445 78 H CB 0.463 29.672 29.762 -0.921 0.000 1.449 78 H HN 0.203 nan 8.280 nan 0.000 0.581 79 P HA -0.083 nan 4.420 nan 0.000 0.222 79 P C 0.498 177.824 177.300 0.043 0.000 1.147 79 P CA 1.073 64.132 63.100 -0.067 0.000 0.790 79 P CB 0.421 32.056 31.700 -0.108 0.000 0.780 80 D N -1.059 119.461 120.400 0.200 0.000 2.349 80 D HA 0.025 4.703 4.640 0.064 0.000 0.214 80 D C 0.527 176.917 176.300 0.149 0.000 1.063 80 D CA 0.295 54.351 54.000 0.093 0.000 0.847 80 D CB 0.122 40.823 40.800 -0.166 0.000 0.933 80 D HN 0.224 nan 8.370 nan 0.000 0.513 81 S N 0.251 116.022 115.700 0.119 0.000 2.572 81 S HA 0.255 4.763 4.470 0.064 0.000 0.279 81 S C 0.119 174.772 174.600 0.089 0.000 1.341 81 S CA -0.306 57.929 58.200 0.059 0.000 1.043 81 S CB 1.846 65.032 63.200 -0.023 0.000 0.887 81 S HN 0.047 nan 8.310 nan 0.000 0.516 82 Q N 1.166 121.035 119.800 0.115 0.000 2.379 82 Q HA 0.349 4.727 4.340 0.064 0.000 0.278 82 Q C -2.181 173.911 176.000 0.152 0.000 1.068 82 Q CA -2.224 53.643 55.803 0.108 0.000 0.816 82 Q CB 2.296 31.076 28.738 0.071 0.000 1.387 82 Q HN 0.375 nan 8.270 nan 0.000 0.413 83 P HA -0.166 nan 4.420 nan 0.000 0.216 83 P C -0.142 177.055 177.300 -0.171 0.000 1.150 83 P CA 1.418 64.461 63.100 -0.094 0.000 0.843 83 P CB 0.305 31.961 31.700 -0.074 0.000 0.787 84 D N -1.093 119.270 120.400 -0.061 0.000 2.525 84 D HA 0.083 4.762 4.640 0.064 0.000 0.229 84 D C 0.581 176.872 176.300 -0.015 0.000 1.202 84 D CA 0.396 54.360 54.000 -0.060 0.000 0.828 84 D CB 0.209 40.983 40.800 -0.043 0.000 1.008 84 D HN 0.261 nan 8.370 nan 0.000 0.493 85 T N -2.321 112.256 114.554 0.037 0.000 2.901 85 T HA 0.494 4.882 4.350 0.064 0.000 0.293 85 T C 0.948 175.707 174.700 0.099 0.000 1.084 85 T CA -0.927 61.193 62.100 0.033 0.000 1.008 85 T CB 1.549 70.414 68.868 -0.005 0.000 1.170 85 T HN 0.045 nan 8.240 nan 0.000 0.509 86 I N -1.691 118.872 120.570 -0.013 0.000 3.875 86 I HA 0.386 4.594 4.170 0.064 0.000 0.329 86 I C -0.718 175.276 176.117 -0.205 0.000 1.295 86 I CA -0.546 60.705 61.300 -0.081 0.000 1.129 86 I CB -0.103 37.832 38.000 -0.108 0.000 1.008 86 I HN 0.360 nan 8.210 nan 0.000 0.413 87 D N 1.913 122.160 120.400 -0.254 0.000 2.255 87 D HA 0.158 4.836 4.640 0.064 0.000 0.249 87 D C 0.057 176.004 176.300 -0.589 0.000 1.078 87 D CA -0.007 53.681 54.000 -0.521 0.000 0.896 87 D CB 0.486 40.891 40.800 -0.659 0.000 1.194 87 D HN 0.404 nan 8.370 nan 0.000 0.429 88 H N -0.745 118.146 119.070 -0.298 0.000 2.791 88 H HA -0.181 4.416 4.556 0.068 0.000 0.302 88 H C -0.360 174.586 175.328 -0.636 0.000 1.198 88 H CA 0.357 56.013 56.048 -0.653 0.000 1.145 88 H CB -1.110 28.196 29.762 -0.760 0.000 1.385 88 H HN 0.237 nan 8.280 nan 0.000 0.409 89 D N 1.241 121.357 120.400 -0.473 0.000 2.845 89 D HA 0.261 4.939 4.640 0.064 0.000 0.235 89 D C -0.249 175.833 176.300 -0.363 0.000 1.158 89 D CA 0.032 53.770 54.000 -0.436 0.000 0.990 89 D CB -0.121 40.411 40.800 -0.448 0.000 1.094 89 D HN 0.428 nan 8.370 nan 0.000 0.486 90 L N 1.268 122.272 121.223 -0.366 0.000 2.354 90 L HA 0.587 4.966 4.340 0.064 0.000 0.269 90 L C -0.918 175.940 176.870 -0.020 0.000 1.005 90 L CA -1.338 53.373 54.840 -0.216 0.000 0.819 90 L CB 2.157 44.035 42.059 -0.300 0.000 1.311 90 L HN 0.027 nan 8.230 nan 0.000 0.423 91 L N 2.953 124.255 121.223 0.131 0.000 2.438 91 L HA 0.584 4.962 4.340 0.064 0.000 0.270 91 L C -1.604 175.413 176.870 0.244 0.000 0.972 91 L CA -0.066 54.899 54.840 0.208 0.000 0.831 91 L CB 1.912 44.031 42.059 0.100 0.000 1.273 91 L HN 0.424 nan 8.230 nan 0.000 0.405 92 L N 5.715 127.109 121.223 0.285 0.000 2.307 92 L HA 0.565 4.943 4.340 0.064 0.000 0.284 92 L C -0.946 176.105 176.870 0.302 0.000 1.023 92 L CA -0.510 54.473 54.840 0.239 0.000 0.810 92 L CB 1.685 43.769 42.059 0.041 0.000 1.231 92 L HN 0.545 nan 8.230 nan 0.000 0.423 93 L N 4.033 125.406 121.223 0.251 0.000 2.298 93 L HA 0.414 4.792 4.340 0.064 0.000 0.284 93 L C -0.187 176.591 176.870 -0.154 0.000 1.013 93 L CA -0.324 54.557 54.840 0.070 0.000 0.824 93 L CB 1.673 43.750 42.059 0.029 0.000 1.221 93 L HN 0.593 nan 8.230 nan 0.000 0.418 94 Q N 4.067 123.552 119.800 -0.524 0.000 2.314 94 Q HA 0.413 4.792 4.340 0.064 0.000 0.257 94 Q C -0.696 174.968 176.000 -0.560 0.000 0.975 94 Q CA -0.557 54.564 55.803 -1.136 0.000 0.933 94 Q CB 0.973 28.882 28.738 -1.382 0.000 1.195 94 Q HN 0.570 nan 8.270 nan 0.000 0.426 95 L N 2.270 123.195 121.223 -0.497 0.000 2.473 95 L HA 0.053 4.431 4.340 0.064 0.000 0.268 95 L C 1.385 178.133 176.870 -0.202 0.000 1.215 95 L CA -0.223 54.453 54.840 -0.273 0.000 0.823 95 L CB 0.583 42.448 42.059 -0.324 0.000 1.099 95 L HN 0.738 nan 8.230 nan 0.000 0.483 96 S N -0.205 115.464 115.700 -0.052 0.000 2.474 96 S HA -0.071 4.437 4.470 0.064 0.000 0.235 96 S C 0.285 174.872 174.600 -0.022 0.000 0.997 96 S CA 0.825 59.004 58.200 -0.035 0.000 0.949 96 S CB -0.300 62.902 63.200 0.004 0.000 0.766 96 S HN 0.775 nan 8.310 nan 0.000 0.517 97 E N -0.567 119.640 120.200 0.011 0.000 2.445 97 E HA 0.369 4.758 4.350 0.064 0.000 0.279 97 E C -1.515 175.064 176.600 -0.034 0.000 1.018 97 E CA -1.208 55.194 56.400 0.003 0.000 0.816 97 E CB 0.777 30.510 29.700 0.055 0.000 1.356 97 E HN -0.276 nan 8.360 nan 0.000 0.462 98 K N 0.633 121.014 120.400 -0.031 0.000 2.489 98 K HA 0.243 4.601 4.320 0.064 0.000 0.278 98 K C 0.066 176.645 176.600 -0.036 0.000 1.000 98 K CA 0.229 56.485 56.287 -0.051 0.000 1.012 98 K CB 0.836 33.333 32.500 -0.005 0.000 0.903 98 K HN 0.614 nan 8.250 nan 0.000 0.485 99 A N 2.916 125.647 122.820 -0.149 0.000 2.462 99 A HA 0.092 4.450 4.320 0.064 0.000 0.243 99 A C 0.091 177.706 177.584 0.050 0.000 1.076 99 A CA -0.015 51.930 52.037 -0.153 0.000 0.773 99 A CB -0.018 18.805 19.000 -0.295 0.000 1.010 99 A HN 0.608 nan 8.150 nan 0.000 0.493 100 T N 3.867 118.523 114.554 0.170 0.000 2.769 100 T HA 0.350 4.739 4.350 0.064 0.000 0.293 100 T C 0.249 175.002 174.700 0.088 0.000 0.931 100 T CA 0.356 62.527 62.100 0.118 0.000 1.139 100 T CB -0.513 68.429 68.868 0.124 0.000 0.881 100 T HN 0.388 nan 8.240 nan 0.000 0.532 101 L N 2.863 124.122 121.223 0.059 0.000 2.379 101 L HA 0.806 5.185 4.340 0.064 0.000 0.269 101 L C 1.015 177.911 176.870 0.043 0.000 1.084 101 L CA -0.498 54.373 54.840 0.052 0.000 0.802 101 L CB 1.099 43.187 42.059 0.047 0.000 1.175 101 L HN 0.815 nan 8.230 nan 0.000 0.448 102 G N 0.532 109.356 108.800 0.039 0.000 2.427 102 G HA2 0.278 4.276 3.960 0.064 0.000 0.306 102 G HA3 0.278 4.276 3.960 0.064 0.000 0.306 102 G C -2.633 172.281 174.900 0.024 0.000 1.280 102 G CA -0.344 44.771 45.100 0.025 0.000 0.837 102 G HN 0.317 nan 8.290 nan 0.000 0.482 103 P HA 0.025 nan 4.420 nan 0.000 0.219 103 P C 1.347 178.658 177.300 0.018 0.000 1.146 103 P CA 1.916 65.023 63.100 0.012 0.000 0.808 103 P CB 0.208 31.907 31.700 -0.002 0.000 0.779 104 A N -1.198 121.623 122.820 0.001 0.000 2.348 104 A HA 0.314 4.672 4.320 0.064 0.000 0.224 104 A C 0.546 178.168 177.584 0.064 0.000 1.227 104 A CA 0.204 52.252 52.037 0.019 0.000 0.885 104 A CB 0.382 19.312 19.000 -0.117 0.000 0.933 104 A HN 0.054 nan 8.150 nan 0.000 0.506 105 V N 0.364 120.315 119.914 0.061 0.000 2.532 105 V HA 0.639 4.798 4.120 0.064 0.000 0.294 105 V C -0.670 175.472 176.094 0.080 0.000 1.036 105 V CA -0.547 61.802 62.300 0.081 0.000 0.876 105 V CB 1.321 33.198 31.823 0.089 0.000 1.012 105 V HN 0.482 nan 8.190 nan 0.000 0.432 106 R N 5.734 126.297 120.500 0.105 0.000 2.561 106 R HA 0.636 5.015 4.340 0.064 0.000 0.266 106 R C -3.246 173.151 176.300 0.160 0.000 1.091 106 R CA -1.420 54.749 56.100 0.114 0.000 0.927 106 R CB 2.798 33.164 30.300 0.110 0.000 1.240 106 R HN 0.381 nan 8.270 nan 0.000 0.449 107 P HA 0.075 nan 4.420 nan 0.000 0.269 107 P C -1.075 176.329 177.300 0.173 0.000 1.209 107 P CA -0.460 62.739 63.100 0.166 0.000 0.776 107 P CB 0.523 32.310 31.700 0.146 0.000 0.876 108 L N 5.503 126.822 121.223 0.161 0.000 2.292 108 L HA 0.498 4.876 4.340 0.064 0.000 0.284 108 L C -2.379 174.557 176.870 0.109 0.000 1.065 108 L CA -2.406 52.466 54.840 0.054 0.000 0.806 108 L CB 0.389 42.313 42.059 -0.225 0.000 1.175 108 L HN 0.259 nan 8.230 nan 0.000 0.431 109 P HA 0.094 nan 4.420 nan 0.000 0.268 109 P C -1.458 175.906 177.300 0.107 0.000 1.205 109 P CA 0.063 63.188 63.100 0.041 0.000 0.771 109 P CB 0.174 31.859 31.700 -0.025 0.000 0.858 110 W N 1.889 123.170 121.300 -0.032 0.000 2.844 110 W HA 0.540 5.238 4.660 0.064 0.000 0.340 110 W C -0.966 175.547 176.519 -0.010 0.000 1.093 110 W CA -1.234 56.096 57.345 -0.025 0.000 1.212 110 W CB 0.549 30.003 29.460 -0.009 0.000 1.422 110 W HN 0.204 nan 8.180 nan 0.000 0.515 111 Q N 2.678 122.603 119.800 0.209 0.000 2.271 111 Q HA 0.099 4.477 4.340 0.064 0.000 0.273 111 Q C 0.894 176.924 176.000 0.049 0.000 1.051 111 Q CA 0.686 56.528 55.803 0.066 0.000 0.901 111 Q CB 0.772 29.573 28.738 0.104 0.000 1.174 111 Q HN 0.352 nan 8.270 nan 0.000 0.385 112 R N 2.679 123.094 120.500 -0.142 0.000 2.254 112 R HA 0.206 4.584 4.340 0.064 0.000 0.193 112 R C -0.200 176.078 176.300 -0.036 0.000 0.929 112 R CA 0.139 56.149 56.100 -0.151 0.000 1.038 112 R CB 0.148 30.273 30.300 -0.291 0.000 1.009 112 R HN 0.380 nan 8.270 nan 0.000 0.512 113 V N 3.253 123.149 119.914 -0.030 0.000 2.406 113 V HA 0.072 4.231 4.120 0.064 0.000 0.272 113 V C 0.042 176.144 176.094 0.012 0.000 1.043 113 V CA -0.783 61.509 62.300 -0.014 0.000 0.915 113 V CB 1.547 33.355 31.823 -0.024 0.000 0.988 113 V HN -0.019 nan 8.190 nan 0.000 0.466 114 D N 5.828 126.237 120.400 0.015 0.000 2.558 114 D HA 0.203 4.881 4.640 0.064 0.000 0.221 114 D C 0.158 176.465 176.300 0.011 0.000 1.143 114 D CA 0.064 54.076 54.000 0.021 0.000 1.010 114 D CB -0.112 40.696 40.800 0.012 0.000 1.068 114 D HN 0.456 nan 8.370 nan 0.000 0.511 115 R N 2.009 122.517 120.500 0.014 0.000 2.621 115 R HA 0.233 4.612 4.340 0.064 0.000 0.284 115 R C -0.765 175.544 176.300 0.015 0.000 0.998 115 R CA -0.883 55.223 56.100 0.009 0.000 0.895 115 R CB 1.621 31.923 30.300 0.003 0.000 1.195 115 R HN 0.218 nan 8.270 nan 0.000 0.450 116 D N 1.607 122.015 120.400 0.013 0.000 2.443 116 D HA 0.014 4.692 4.640 0.064 0.000 0.239 116 D C 0.139 176.446 176.300 0.012 0.000 1.136 116 D CA 0.232 54.242 54.000 0.017 0.000 0.879 116 D CB 0.981 41.789 40.800 0.014 0.000 1.195 116 D HN 0.059 nan 8.370 nan 0.000 0.443 117 V N 1.871 121.793 119.914 0.013 0.000 2.655 117 V HA 0.192 4.350 4.120 0.064 0.000 0.300 117 V C 0.883 176.978 176.094 0.003 0.000 1.044 117 V CA -0.571 61.731 62.300 0.005 0.000 1.095 117 V CB 0.777 32.599 31.823 -0.002 0.000 0.952 117 V HN 0.658 nan 8.190 nan 0.000 0.485 118 A N 7.657 130.477 122.820 -0.000 0.000 2.511 118 A HA 0.420 4.778 4.320 0.064 0.000 0.242 118 A C -2.106 175.478 177.584 -0.001 0.000 1.069 118 A CA -0.999 51.038 52.037 -0.000 0.000 0.763 118 A CB -0.443 18.556 19.000 -0.002 0.000 1.001 118 A HN 0.732 nan 8.150 nan 0.000 0.498 119 P HA 0.190 nan 4.420 nan 0.000 0.263 119 P C 1.130 178.430 177.300 0.001 0.000 1.175 119 P CA 1.995 65.096 63.100 0.002 0.000 0.761 119 P CB 0.532 32.233 31.700 0.001 0.000 0.794 120 G N 1.529 110.330 108.800 0.002 0.000 2.225 120 G HA2 -0.246 3.753 3.960 0.064 0.000 0.254 120 G HA3 -0.246 3.753 3.960 0.064 0.000 0.254 120 G C 0.362 175.261 174.900 -0.002 0.000 0.988 120 G CA 0.177 45.278 45.100 0.002 0.000 0.625 120 G HN 0.610 nan 8.290 nan 0.000 0.527 121 T N 2.667 117.218 114.554 -0.006 0.000 2.908 121 T HA 0.356 4.745 4.350 0.064 0.000 0.301 121 T C 0.578 175.270 174.700 -0.013 0.000 1.019 121 T CA 0.109 62.204 62.100 -0.009 0.000 1.152 121 T CB 1.012 69.872 68.868 -0.013 0.000 0.966 121 T HN 0.220 nan 8.240 nan 0.000 0.540 122 L N 3.973 125.191 121.223 -0.008 0.000 2.281 122 L HA 0.311 4.690 4.340 0.064 0.000 0.285 122 L C -0.018 176.845 176.870 -0.011 0.000 1.074 122 L CA -0.078 54.758 54.840 -0.006 0.000 0.817 122 L CB 0.345 42.407 42.059 0.004 0.000 1.168 122 L HN 0.856 nan 8.230 nan 0.000 0.434 123 c N 2.599 121.184 118.600 -0.025 0.000 2.719 123 c HA 0.457 5.065 4.570 0.064 0.000 0.327 123 c C 0.086 174.172 174.090 -0.008 0.000 1.238 123 c CA -0.961 55.348 56.329 -0.034 0.000 1.727 123 c CB 2.182 44.637 42.510 -0.092 0.000 2.256 123 c HN 0.742 nan 8.230 nan 0.000 0.489 124 D N 0.266 120.677 120.400 0.018 0.000 2.278 124 D HA 0.647 5.326 4.640 0.064 0.000 0.245 124 D C -1.118 175.228 176.300 0.076 0.000 1.052 124 D CA -0.079 53.970 54.000 0.082 0.000 0.834 124 D CB 1.205 42.076 40.800 0.119 0.000 1.194 124 D HN 0.305 nan 8.370 nan 0.000 0.481 125 V N 2.406 122.379 119.914 0.098 0.000 2.604 125 V HA 0.881 5.040 4.120 0.064 0.000 0.305 125 V C -0.047 176.124 176.094 0.128 0.000 1.043 125 V CA -0.733 61.637 62.300 0.117 0.000 0.888 125 V CB 1.285 33.189 31.823 0.135 0.000 0.995 125 V HN 0.769 nan 8.190 nan 0.000 0.429 126 A N 2.665 125.550 122.820 0.108 0.000 2.454 126 A HA 1.074 5.432 4.320 0.064 0.000 0.302 126 A C -0.099 177.465 177.584 -0.033 0.000 1.079 126 A CA -0.091 51.959 52.037 0.022 0.000 0.731 126 A CB 2.194 21.169 19.000 -0.042 0.000 1.299 126 A HN 1.620 nan 8.150 nan 0.000 0.413 127 G N -1.004 107.690 108.800 -0.176 0.000 2.356 127 G HA2 0.430 4.428 3.960 0.064 0.000 0.294 127 G HA3 0.430 4.428 3.960 0.064 0.000 0.294 127 G C -0.909 173.824 174.900 -0.277 0.000 1.423 127 G CA -0.517 44.501 45.100 -0.136 0.000 0.806 127 G HN 0.719 nan 8.290 nan 0.000 0.527 128 W N 1.170 122.379 121.300 -0.153 0.000 3.067 128 W HA 0.375 5.072 4.660 0.061 0.000 0.417 128 W C 1.050 177.450 176.519 -0.199 0.000 1.029 128 W CA -0.187 56.967 57.345 -0.318 0.000 1.992 128 W CB 0.937 29.958 29.460 -0.732 0.000 1.122 128 W HN 0.795 nan 8.180 nan 0.000 0.681 129 G N 1.332 110.220 108.800 0.147 0.000 2.611 129 G HA2 0.324 4.322 3.960 0.064 0.000 0.273 129 G HA3 0.324 4.322 3.960 0.064 0.000 0.273 129 G C 0.158 175.116 174.900 0.098 0.000 1.305 129 G CA -0.766 44.428 45.100 0.157 0.000 1.010 129 G HN 0.126 nan 8.290 nan 0.000 0.509 130 I N -1.602 119.025 120.570 0.094 0.000 2.813 130 I HA 0.278 4.486 4.170 0.064 0.000 0.287 130 I C 1.013 177.165 176.117 0.059 0.000 1.196 130 I CA -0.483 60.862 61.300 0.074 0.000 1.421 130 I CB 1.110 39.155 38.000 0.075 0.000 1.365 130 I HN 0.282 nan 8.210 nan 0.000 0.591 131 V N 0.684 120.625 119.914 0.045 0.000 3.477 131 V HA 0.381 4.540 4.120 0.064 0.000 0.297 131 V C -0.109 175.996 176.094 0.019 0.000 1.433 131 V CA 0.381 62.696 62.300 0.025 0.000 1.052 131 V CB -1.336 30.492 31.823 0.008 0.000 0.895 131 V HN 1.026 nan 8.190 nan 0.000 0.438 132 N N -1.848 116.876 118.700 0.040 0.000 2.934 132 N HA 0.283 5.061 4.740 0.064 0.000 0.253 132 N C 0.223 175.811 175.510 0.130 0.000 1.466 132 N CA -0.422 52.645 53.050 0.027 0.000 0.858 132 N CB 0.398 38.878 38.487 -0.011 0.000 1.459 132 N HN 0.071 nan 8.380 nan 0.000 0.532 133 H N -0.879 118.197 119.070 0.009 0.000 2.491 133 H HA 0.102 4.693 4.556 0.059 0.000 0.290 133 H C 1.372 176.706 175.328 0.009 0.000 1.050 133 H CA 0.970 57.023 56.048 0.008 0.000 1.309 133 H CB 0.281 30.047 29.762 0.005 0.000 1.392 133 H HN 0.690 nan 8.280 nan 0.000 0.554 134 A N 0.385 123.283 122.820 0.130 0.000 2.067 134 A HA 0.096 4.455 4.320 0.064 0.000 0.219 134 A C 2.072 179.691 177.584 0.059 0.000 1.158 134 A CA 1.136 53.218 52.037 0.074 0.000 0.661 134 A CB -0.298 18.731 19.000 0.049 0.000 0.801 134 A HN 0.550 nan 8.150 nan 0.000 0.452 135 G N -1.375 107.465 108.800 0.067 0.000 2.134 135 G HA2 -0.233 3.765 3.960 0.064 0.000 0.209 135 G HA3 -0.233 3.765 3.960 0.064 0.000 0.209 135 G C 0.223 175.153 174.900 0.050 0.000 0.993 135 G CA 0.210 45.344 45.100 0.057 0.000 0.669 135 G HN 0.733 nan 8.290 nan 0.000 0.519 136 R N 0.726 121.252 120.500 0.044 0.000 2.538 136 R HA 0.290 4.668 4.340 0.064 0.000 0.282 136 R C 0.280 176.606 176.300 0.042 0.000 1.009 136 R CA 0.038 56.160 56.100 0.036 0.000 1.063 136 R CB 0.274 30.590 30.300 0.026 0.000 0.945 136 R HN 0.160 nan 8.270 nan 0.000 0.414 137 R N 5.776 126.302 120.500 0.043 0.000 2.294 137 R HA 0.322 4.700 4.340 0.064 0.000 0.319 137 R C -2.101 174.225 176.300 0.044 0.000 0.984 137 R CA -1.861 54.271 56.100 0.053 0.000 0.861 137 R CB 1.355 31.690 30.300 0.059 0.000 1.104 137 R HN 0.607 nan 8.270 nan 0.000 0.451 138 P HA 0.111 nan 4.420 nan 0.000 0.278 138 P C -0.082 177.262 177.300 0.073 0.000 1.238 138 P CA -0.299 62.827 63.100 0.044 0.000 0.794 138 P CB 1.058 32.770 31.700 0.022 0.000 0.955 139 D N 1.171 121.598 120.400 0.046 0.000 2.224 139 D HA -0.081 4.597 4.640 0.064 0.000 0.205 139 D C 0.463 176.816 176.300 0.089 0.000 0.965 139 D CA 0.753 54.779 54.000 0.044 0.000 0.852 139 D CB 0.236 41.046 40.800 0.016 0.000 0.947 139 D HN 0.419 nan 8.370 nan 0.000 0.494 140 S N -0.627 115.082 115.700 0.014 0.000 2.648 140 S HA 0.430 4.938 4.470 0.064 0.000 0.305 140 S C -0.466 173.919 174.600 -0.358 0.000 1.094 140 S CA -1.155 56.923 58.200 -0.204 0.000 0.983 140 S CB 1.630 64.550 63.200 -0.468 0.000 1.101 140 S HN 0.135 nan 8.310 nan 0.000 0.514 141 L N 2.199 122.971 121.223 -0.751 0.000 2.499 141 L HA 0.292 4.670 4.340 0.064 0.000 0.273 141 L C -0.124 176.491 176.870 -0.425 0.000 1.195 141 L CA 0.944 55.181 54.840 -1.006 0.000 0.882 141 L CB 0.051 41.580 42.059 -0.884 0.000 1.133 141 L HN 0.670 nan 8.230 nan 0.000 0.483 142 Q N 3.825 123.407 119.800 -0.364 0.000 2.297 142 Q HA 0.493 4.871 4.340 0.064 0.000 0.269 142 Q C -1.040 174.945 176.000 -0.024 0.000 1.051 142 Q CA -0.572 55.159 55.803 -0.120 0.000 0.869 142 Q CB 2.101 30.777 28.738 -0.103 0.000 1.346 142 Q HN 0.931 nan 8.270 nan 0.000 0.457 143 H N -2.922 116.089 119.070 -0.098 0.000 2.990 143 H HA 0.847 5.442 4.556 0.066 0.000 0.336 143 H C -1.601 173.711 175.328 -0.027 0.000 1.306 143 H CA -1.057 54.953 56.048 -0.062 0.000 1.118 143 H CB 1.619 31.348 29.762 -0.056 0.000 1.856 143 H HN 0.370 nan 8.280 nan 0.000 0.538 144 V N 1.801 121.575 119.914 -0.232 0.000 3.012 144 V HA 0.389 4.547 4.120 0.064 0.000 0.307 144 V C -1.448 174.608 176.094 -0.062 0.000 1.166 144 V CA -0.910 61.235 62.300 -0.258 0.000 0.974 144 V CB 2.110 33.861 31.823 -0.120 0.000 1.040 144 V HN 0.788 nan 8.190 nan 0.000 0.428 145 L N 6.341 127.530 121.223 -0.056 0.000 2.275 145 L HA 0.621 4.999 4.340 0.064 0.000 0.288 145 L C -0.795 176.073 176.870 -0.002 0.000 1.046 145 L CA -0.308 54.539 54.840 0.012 0.000 0.805 145 L CB 1.242 43.319 42.059 0.029 0.000 1.193 145 L HN 0.430 nan 8.230 nan 0.000 0.426 146 L N 5.215 126.437 121.223 -0.002 0.000 2.408 146 L HA 0.587 4.965 4.340 0.064 0.000 0.268 146 L C -2.471 174.392 176.870 -0.012 0.000 0.986 146 L CA -1.898 52.942 54.840 -0.001 0.000 0.820 146 L CB 2.734 44.797 42.059 0.007 0.000 1.303 146 L HN 0.353 nan 8.230 nan 0.000 0.411 147 P HA 0.165 nan 4.420 nan 0.000 0.285 147 P C -0.414 176.886 177.300 -0.001 0.000 1.259 147 P CA -0.344 62.755 63.100 -0.001 0.000 0.794 147 P CB 1.631 33.337 31.700 0.009 0.000 0.940 148 V N 4.326 124.232 119.914 -0.013 0.000 2.673 148 V HA -0.051 4.107 4.120 0.064 0.000 0.303 148 V C 0.872 176.976 176.094 0.017 0.000 1.046 148 V CA 0.387 62.684 62.300 -0.006 0.000 1.126 148 V CB 0.266 32.080 31.823 -0.016 0.000 0.934 148 V HN 0.445 nan 8.190 nan 0.000 0.487 149 L N 5.119 126.365 121.223 0.038 0.000 2.307 149 L HA 0.516 4.894 4.340 0.064 0.000 0.284 149 L C 0.010 176.896 176.870 0.027 0.000 1.023 149 L CA -0.436 54.426 54.840 0.037 0.000 0.810 149 L CB 1.542 43.638 42.059 0.062 0.000 1.231 149 L HN 0.862 nan 8.230 nan 0.000 0.423 150 D N 2.456 122.860 120.400 0.007 0.000 2.423 150 D HA 0.014 4.692 4.640 0.064 0.000 0.238 150 D C 1.021 177.321 176.300 0.001 0.000 1.142 150 D CA -0.032 53.969 54.000 0.002 0.000 0.884 150 D CB 0.693 41.488 40.800 -0.009 0.000 1.199 150 D HN 0.610 nan 8.370 nan 0.000 0.438 151 R N 2.034 122.539 120.500 0.009 0.000 2.096 151 R HA -0.175 4.203 4.340 0.064 0.000 0.235 151 R C 2.012 178.310 176.300 -0.003 0.000 1.127 151 R CA 1.337 57.446 56.100 0.015 0.000 0.968 151 R CB -0.430 29.881 30.300 0.018 0.000 0.861 151 R HN 0.675 nan 8.270 nan 0.000 0.440 152 A N -0.096 122.714 122.820 -0.017 0.000 1.902 152 A HA -0.126 4.232 4.320 0.064 0.000 0.217 152 A C 2.133 179.676 177.584 -0.067 0.000 1.181 152 A CA 1.972 53.992 52.037 -0.029 0.000 0.623 152 A CB -0.838 18.146 19.000 -0.025 0.000 0.818 152 A HN 0.432 nan 8.150 nan 0.000 0.443 153 T N -1.128 113.366 114.554 -0.099 0.000 2.708 153 T HA -0.201 4.187 4.350 0.064 0.000 0.266 153 T C 1.910 176.422 174.700 -0.313 0.000 1.037 153 T CA 1.455 63.425 62.100 -0.217 0.000 1.146 153 T CB -0.802 67.946 68.868 -0.198 0.000 0.865 153 T HN 0.572 nan 8.240 nan 0.000 0.435 154 c N 2.085 120.603 118.600 -0.136 0.000 2.419 154 c HA -0.021 4.587 4.570 0.064 0.000 0.281 154 c C 2.404 176.523 174.090 0.047 0.000 1.336 154 c CA 0.593 56.912 56.329 -0.018 0.000 1.770 154 c CB -1.425 41.144 42.510 0.098 0.000 1.929 154 c HN 0.456 nan 8.230 nan 0.000 0.509 155 N N 0.488 119.195 118.700 0.012 0.000 2.398 155 N HA 0.084 4.862 4.740 0.064 0.000 0.188 155 N C 0.517 176.045 175.510 0.029 0.000 1.122 155 N CA 0.210 53.286 53.050 0.044 0.000 0.866 155 N CB -0.185 38.318 38.487 0.027 0.000 0.970 155 N HN 0.617 nan 8.380 nan 0.000 0.462 156 R N 0.812 121.302 120.500 -0.017 0.000 2.756 156 R HA 0.002 4.380 4.340 0.064 0.000 0.264 156 R C 1.531 177.878 176.300 0.079 0.000 1.026 156 R CA -0.020 56.089 56.100 0.015 0.000 1.121 156 R CB 0.855 31.145 30.300 -0.017 0.000 0.999 156 R HN 0.116 nan 8.270 nan 0.000 0.449 157 R N 0.842 121.379 120.500 0.062 0.000 2.105 157 R HA -0.164 4.214 4.340 0.064 0.000 0.239 157 R C 1.776 178.111 176.300 0.057 0.000 1.135 157 R CA 2.271 58.403 56.100 0.053 0.000 0.967 157 R CB -0.324 29.997 30.300 0.034 0.000 0.861 157 R HN 0.862 nan 8.270 nan 0.000 0.442 158 T N -2.209 112.401 114.554 0.093 0.000 2.929 158 T HA -0.107 4.281 4.350 0.064 0.000 0.271 158 T C 0.796 175.455 174.700 -0.068 0.000 1.085 158 T CA 1.399 63.524 62.100 0.041 0.000 1.125 158 T CB -0.283 68.635 68.868 0.084 0.000 0.874 158 T HN 0.388 nan 8.240 nan 0.000 0.494 159 H N 0.037 119.047 119.070 -0.101 0.000 4.843 159 H HA 0.417 5.009 4.556 0.059 0.000 0.127 159 H C 1.572 176.738 175.328 -0.270 0.000 1.386 159 H CA 0.345 56.260 56.048 -0.222 0.000 1.034 159 H CB -0.034 29.629 29.762 -0.164 0.000 1.573 159 H HN 0.145 nan 8.280 nan 0.000 0.331 160 H N 0.558 119.719 119.070 0.152 0.000 2.549 160 H HA 0.115 4.662 4.556 -0.015 0.000 0.279 160 H C -0.151 175.203 175.328 0.044 0.000 1.018 160 H CA 0.409 56.498 56.048 0.068 0.000 1.175 160 H CB 0.039 29.832 29.762 0.052 0.000 1.485 160 H HN 0.524 nan 8.280 nan 0.000 0.543 161 D N 0.762 121.241 120.400 0.131 0.000 2.737 161 D HA -0.174 4.505 4.640 0.064 0.000 0.238 161 D C 1.386 177.725 176.300 0.065 0.000 1.157 161 D CA 1.327 55.375 54.000 0.079 0.000 0.694 161 D CB -1.372 39.466 40.800 0.063 0.000 1.021 161 D HN 0.742 nan 8.370 nan 0.000 0.420 162 G N -0.782 108.055 108.800 0.062 0.000 2.176 162 G HA2 -0.248 3.750 3.960 0.064 0.000 0.253 162 G HA3 -0.248 3.750 3.960 0.064 0.000 0.253 162 G C 1.160 176.078 174.900 0.031 0.000 0.979 162 G CA 0.933 46.056 45.100 0.038 0.000 0.641 162 G HN 1.379 nan 8.290 nan 0.000 0.530 163 A N -0.214 122.631 122.820 0.042 0.000 2.167 163 A HA 0.496 4.854 4.320 0.064 0.000 0.214 163 A C 1.107 178.680 177.584 -0.018 0.000 1.151 163 A CA 0.932 52.972 52.037 0.005 0.000 0.735 163 A CB -0.067 18.929 19.000 -0.006 0.000 0.802 163 A HN 0.578 nan 8.150 nan 0.000 0.467 164 I N 2.696 123.271 120.570 0.009 0.000 2.281 164 I HA 0.123 4.332 4.170 0.064 0.000 0.293 164 I C 1.077 177.194 176.117 0.000 0.000 1.085 164 I CA 0.017 61.317 61.300 0.000 0.000 1.257 164 I CB -0.707 37.315 38.000 0.036 0.000 1.430 164 I HN 0.264 nan 8.210 nan 0.000 0.489 165 T N 1.892 116.436 114.554 -0.017 0.000 2.732 165 T HA 0.194 4.582 4.350 0.064 0.000 0.287 165 T C 1.055 175.755 174.700 0.000 0.000 0.993 165 T CA -0.399 61.693 62.100 -0.013 0.000 0.966 165 T CB 1.113 69.964 68.868 -0.030 0.000 1.047 165 T HN 0.568 nan 8.240 nan 0.000 0.527 166 E N -0.249 119.951 120.200 -0.001 0.000 2.409 166 E HA -0.067 4.321 4.350 0.064 0.000 0.198 166 E C 2.057 178.661 176.600 0.008 0.000 1.024 166 E CA 0.520 56.922 56.400 0.003 0.000 0.861 166 E CB -0.039 29.658 29.700 -0.004 0.000 0.788 166 E HN 0.509 nan 8.360 nan 0.000 0.521 167 R N 0.049 120.554 120.500 0.009 0.000 2.317 167 R HA 0.206 4.584 4.340 0.064 0.000 0.208 167 R C 0.352 176.708 176.300 0.093 0.000 0.914 167 R CA 0.161 56.286 56.100 0.041 0.000 1.060 167 R CB 0.377 30.701 30.300 0.040 0.000 1.015 167 R HN 0.047 nan 8.270 nan 0.000 0.498 168 L N 1.204 122.458 121.223 0.052 0.000 2.323 168 L HA 0.594 4.973 4.340 0.064 0.000 0.265 168 L C -0.211 176.701 176.870 0.070 0.000 1.012 168 L CA -1.141 53.730 54.840 0.053 0.000 0.820 168 L CB 2.031 44.091 42.059 0.001 0.000 1.334 168 L HN -0.034 nan 8.230 nan 0.000 0.427 169 M N -0.063 119.603 119.600 0.110 0.000 2.631 169 M HA 0.732 5.250 4.480 0.064 0.000 0.288 169 M C -1.707 174.715 176.300 0.203 0.000 1.260 169 M CA -0.556 54.819 55.300 0.124 0.000 0.842 169 M CB 2.319 34.980 32.600 0.102 0.000 1.743 169 M HN 0.468 nan 8.290 nan 0.000 0.461 170 c N 1.248 119.958 118.600 0.184 0.000 2.707 170 c HA 1.020 5.628 4.570 0.064 0.000 0.313 170 c C -0.043 174.171 174.090 0.207 0.000 1.209 170 c CA -0.350 56.127 56.329 0.246 0.000 1.635 170 c CB 1.552 44.176 42.510 0.190 0.000 2.206 170 c HN 0.997 nan 8.230 nan 0.000 0.485 171 A N 1.097 124.092 122.820 0.291 0.000 2.413 171 A HA 0.725 5.083 4.320 0.064 0.000 0.307 171 A C -0.653 177.038 177.584 0.179 0.000 1.087 171 A CA -0.485 51.650 52.037 0.164 0.000 0.750 171 A CB 0.619 19.654 19.000 0.059 0.000 1.296 171 A HN 0.873 nan 8.150 nan 0.000 0.423 172 E N 0.459 120.726 120.200 0.112 0.000 2.418 172 E HA 0.255 4.643 4.350 0.064 0.000 0.261 172 E C 0.153 176.820 176.600 0.111 0.000 1.070 172 E CA 0.753 57.215 56.400 0.104 0.000 0.931 172 E CB 0.413 30.154 29.700 0.068 0.000 0.954 172 E HN 0.653 nan 8.360 nan 0.000 0.439 173 S N 0.842 116.599 115.700 0.096 0.000 2.977 173 S HA 0.075 4.583 4.470 0.064 0.000 0.250 173 S C -0.232 174.403 174.600 0.057 0.000 1.005 173 S CA -0.760 57.492 58.200 0.087 0.000 1.081 173 S CB -0.103 63.154 63.200 0.094 0.000 1.018 173 S HN 0.360 nan 8.310 nan 0.000 0.539 174 N N 2.606 121.334 118.700 0.047 0.000 2.663 174 N HA 0.307 5.085 4.740 0.064 0.000 0.250 174 N C 0.808 176.334 175.510 0.026 0.000 1.129 174 N CA -0.015 53.054 53.050 0.031 0.000 0.995 174 N CB -0.541 37.962 38.487 0.027 0.000 1.324 174 N HN 0.516 nan 8.380 nan 0.000 0.512 175 R N 0.082 120.600 120.500 0.030 0.000 3.733 175 R HA -0.234 4.144 4.340 0.064 0.000 0.375 175 R C -0.285 176.027 176.300 0.020 0.000 0.588 175 R CA 1.303 57.416 56.100 0.022 0.000 1.567 175 R CB -1.008 29.294 30.300 0.004 0.000 1.933 175 R HN 0.477 nan 8.270 nan 0.000 0.396 176 R N 1.532 122.045 120.500 0.021 0.000 2.338 176 R HA 0.437 4.815 4.340 0.064 0.000 0.317 176 R C -0.862 175.464 176.300 0.044 0.000 0.968 176 R CA -0.588 55.522 56.100 0.017 0.000 0.849 176 R CB 1.555 31.855 30.300 0.001 0.000 1.128 176 R HN 0.039 nan 8.270 nan 0.000 0.448 177 D N 0.284 120.715 120.400 0.052 0.000 2.742 177 D HA 0.070 4.748 4.640 0.064 0.000 0.262 177 D C -1.004 175.347 176.300 0.085 0.000 1.240 177 D CA -0.339 53.712 54.000 0.084 0.000 0.752 177 D CB 1.627 42.474 40.800 0.080 0.000 1.290 177 D HN 0.413 nan 8.370 nan 0.000 0.420 178 S N -0.353 115.413 115.700 0.109 0.000 2.617 178 S HA 0.798 5.306 4.470 0.064 0.000 0.269 178 S C 0.119 174.757 174.600 0.063 0.000 1.292 178 S CA -0.309 57.946 58.200 0.092 0.000 1.010 178 S CB 0.968 64.233 63.200 0.108 0.000 0.944 178 S HN 0.621 nan 8.310 nan 0.000 0.536 179 c N 0.211 118.850 118.600 0.065 0.000 3.275 179 c HA 0.652 5.260 4.570 0.064 0.000 0.373 179 c C -0.283 173.847 174.090 0.067 0.000 1.934 179 c CA -0.994 55.370 56.329 0.058 0.000 1.228 179 c CB 0.823 43.373 42.510 0.067 0.000 2.317 179 c HN 1.010 nan 8.230 nan 0.000 0.437 180 K N 0.795 121.232 120.400 0.062 0.000 2.491 180 K HA 0.395 4.753 4.320 0.064 0.000 0.279 180 K C 0.977 177.643 176.600 0.110 0.000 1.026 180 K CA 1.574 57.902 56.287 0.069 0.000 1.070 180 K CB -0.639 31.894 32.500 0.055 0.000 0.887 180 K HN 1.475 nan 8.250 nan 0.000 0.481 181 G N 3.748 112.626 108.800 0.130 0.000 2.194 181 G HA2 -0.209 3.789 3.960 0.064 0.000 0.236 181 G HA3 -0.209 3.789 3.960 0.064 0.000 0.236 181 G C 0.436 175.521 174.900 0.309 0.000 0.987 181 G CA 0.266 45.503 45.100 0.229 0.000 0.635 181 G HN 0.687 nan 8.290 nan 0.000 0.520 182 D N 0.860 121.378 120.400 0.197 0.000 2.360 182 D HA 0.412 5.090 4.640 0.064 0.000 0.210 182 D C 1.731 178.118 176.300 0.144 0.000 1.047 182 D CA 0.779 54.891 54.000 0.187 0.000 0.854 182 D CB 0.162 41.042 40.800 0.133 0.000 0.936 182 D HN 0.837 nan 8.370 nan 0.000 0.514 183 A N 0.141 123.020 122.820 0.098 0.000 2.561 183 A HA 0.368 4.726 4.320 0.064 0.000 0.234 183 A C 1.646 179.275 177.584 0.075 0.000 1.055 183 A CA 1.041 53.110 52.037 0.054 0.000 0.756 183 A CB -0.049 18.970 19.000 0.031 0.000 0.986 183 A HN 0.378 nan 8.150 nan 0.000 0.505 184 G N 1.135 109.968 108.800 0.055 0.000 2.234 184 G HA2 -0.030 3.969 3.960 0.064 0.000 0.260 184 G HA3 -0.030 3.969 3.960 0.064 0.000 0.260 184 G C 1.022 175.994 174.900 0.119 0.000 0.987 184 G CA 0.676 45.818 45.100 0.070 0.000 0.625 184 G HN 2.034 nan 8.290 nan 0.000 0.532 185 G N 0.587 109.480 108.800 0.154 0.000 2.599 185 G HA2 0.615 4.613 3.960 0.064 0.000 0.264 185 G HA3 0.615 4.613 3.960 0.064 0.000 0.264 185 G C -2.195 172.817 174.900 0.187 0.000 1.200 185 G CA -0.379 44.835 45.100 0.190 0.000 0.896 185 G HN 0.325 nan 8.290 nan 0.000 0.536 186 P HA 0.288 nan 4.420 nan 0.000 0.290 186 P C -0.998 176.380 177.300 0.130 0.000 1.276 186 P CA -0.633 62.558 63.100 0.153 0.000 0.808 186 P CB 1.970 33.767 31.700 0.162 0.000 0.966 187 L N 4.986 126.251 121.223 0.069 0.000 2.276 187 L HA 0.359 4.737 4.340 0.064 0.000 0.286 187 L C -0.917 175.922 176.870 -0.050 0.000 1.024 187 L CA -0.500 54.311 54.840 -0.048 0.000 0.826 187 L CB 0.981 42.886 42.059 -0.256 0.000 1.211 187 L HN 0.070 nan 8.230 nan 0.000 0.422 188 V N 4.346 124.238 119.914 -0.038 0.000 2.417 188 V HA 0.481 4.639 4.120 0.064 0.000 0.291 188 V C -0.549 175.525 176.094 -0.034 0.000 1.024 188 V CA -0.500 61.770 62.300 -0.051 0.000 0.861 188 V CB 1.461 33.246 31.823 -0.063 0.000 0.985 188 V HN 0.857 nan 8.190 nan 0.000 0.436 189 c N 3.192 121.772 118.600 -0.033 0.000 2.364 189 c HA 0.714 5.322 4.570 0.064 0.000 0.324 189 c C 1.104 175.185 174.090 -0.015 0.000 1.234 189 c CA -0.315 56.000 56.329 -0.023 0.000 1.417 189 c CB 0.398 42.891 42.510 -0.028 0.000 2.101 189 c HN 1.331 nan 8.230 nan 0.000 0.466 190 G N 2.181 110.976 108.800 -0.007 0.000 2.305 190 G HA2 0.175 4.173 3.960 0.064 0.000 0.287 190 G HA3 0.175 4.173 3.960 0.064 0.000 0.287 190 G C 1.071 175.967 174.900 -0.007 0.000 1.036 190 G CA 0.896 45.993 45.100 -0.005 0.000 0.887 190 G HN 2.536 nan 8.290 nan 0.000 0.505 191 G N -3.343 105.453 108.800 -0.007 0.000 2.162 191 G HA2 0.010 4.008 3.960 0.064 0.000 0.260 191 G HA3 0.010 4.008 3.960 0.064 0.000 0.260 191 G C 0.293 175.170 174.900 -0.038 0.000 0.976 191 G CA 0.650 45.744 45.100 -0.011 0.000 0.655 191 G HN 1.715 nan 8.290 nan 0.000 0.533 192 V N 0.814 120.704 119.914 -0.041 0.000 2.604 192 V HA 0.642 4.800 4.120 0.064 0.000 0.305 192 V C 0.420 176.495 176.094 -0.032 0.000 1.043 192 V CA -1.027 61.253 62.300 -0.033 0.000 0.888 192 V CB 1.834 33.648 31.823 -0.016 0.000 0.995 192 V HN 0.432 nan 8.190 nan 0.000 0.429 193 L N 4.254 125.470 121.223 -0.011 0.000 2.534 193 L HA 0.232 4.610 4.340 0.064 0.000 0.271 193 L C 1.120 178.037 176.870 0.078 0.000 1.178 193 L CA 1.150 55.999 54.840 0.014 0.000 0.907 193 L CB 0.226 42.324 42.059 0.065 0.000 1.164 193 L HN 0.710 nan 8.230 nan 0.000 0.482 194 E N 3.464 123.690 120.200 0.043 0.000 2.364 194 E HA 0.319 4.707 4.350 0.064 0.000 0.203 194 E C 0.412 177.059 176.600 0.079 0.000 0.888 194 E CA 0.645 57.081 56.400 0.062 0.000 0.989 194 E CB 0.852 30.563 29.700 0.017 0.000 0.985 194 E HN 0.726 nan 8.360 nan 0.000 0.499 195 G N 0.369 109.205 108.800 0.061 0.000 2.642 195 G HA2 0.520 4.518 3.960 0.064 0.000 0.293 195 G HA3 0.520 4.518 3.960 0.064 0.000 0.293 195 G C -1.289 173.697 174.900 0.144 0.000 1.341 195 G CA -0.403 44.767 45.100 0.115 0.000 0.916 195 G HN -0.082 nan 8.290 nan 0.000 0.474 196 V N 0.821 120.836 119.914 0.169 0.000 2.487 196 V HA 0.339 4.497 4.120 0.064 0.000 0.298 196 V C 0.321 176.507 176.094 0.153 0.000 1.028 196 V CA -0.754 61.630 62.300 0.141 0.000 0.860 196 V CB 1.651 33.502 31.823 0.047 0.000 0.991 196 V HN 0.646 nan 8.190 nan 0.000 0.427 197 V N 4.574 124.589 119.914 0.168 0.000 2.557 197 V HA 0.032 4.190 4.120 0.064 0.000 0.301 197 V C 1.002 177.035 176.094 -0.102 0.000 1.026 197 V CA 0.442 62.726 62.300 -0.026 0.000 1.137 197 V CB 0.449 32.287 31.823 0.025 0.000 0.917 197 V HN 1.017 nan 8.190 nan 0.000 0.484 198 T N 3.661 118.091 114.554 -0.207 0.000 2.813 198 T HA 0.123 4.511 4.350 0.064 0.000 0.297 198 T C 0.916 175.551 174.700 -0.107 0.000 1.036 198 T CA -0.078 61.923 62.100 -0.165 0.000 1.044 198 T CB 1.037 69.792 68.868 -0.188 0.000 0.993 198 T HN 0.774 nan 8.240 nan 0.000 0.535 199 S N -0.037 115.624 115.700 -0.066 0.000 2.741 199 S HA 0.404 4.913 4.470 0.064 0.000 0.247 199 S C 0.675 175.366 174.600 0.152 0.000 1.050 199 S CA -0.562 57.657 58.200 0.031 0.000 1.025 199 S CB -0.655 62.568 63.200 0.039 0.000 0.897 199 S HN 0.866 nan 8.310 nan 0.000 0.508 200 G N 0.450 109.310 108.800 0.100 0.000 2.557 200 G HA2 0.496 4.495 3.960 0.064 0.000 0.292 200 G HA3 0.496 4.495 3.960 0.064 0.000 0.292 200 G C -0.599 174.304 174.900 0.005 0.000 1.237 200 G CA -0.395 44.750 45.100 0.075 0.000 0.978 200 G HN 0.381 nan 8.290 nan 0.000 0.498 201 S N -0.605 115.085 115.700 -0.015 0.000 2.537 201 S HA 0.598 5.106 4.470 0.064 0.000 0.275 201 S C 0.144 174.736 174.600 -0.013 0.000 1.272 201 S CA -0.344 57.846 58.200 -0.017 0.000 1.050 201 S CB 1.060 64.246 63.200 -0.023 0.000 0.961 201 S HN 0.581 nan 8.310 nan 0.000 0.496 202 R N 2.049 122.545 120.500 -0.006 0.000 2.536 202 R HA 0.341 4.719 4.340 0.064 0.000 0.269 202 R C -1.267 175.038 176.300 0.008 0.000 1.113 202 R CA -0.476 55.631 56.100 0.012 0.000 0.948 202 R CB 1.156 31.461 30.300 0.008 0.000 1.237 202 R HN 0.514 nan 8.270 nan 0.000 0.441 203 V N 4.195 124.115 119.914 0.010 0.000 2.872 203 V HA 0.079 4.238 4.120 0.064 0.000 0.307 203 V C -0.125 175.973 176.094 0.006 0.000 1.072 203 V CA 0.141 62.434 62.300 -0.012 0.000 1.148 203 V CB 0.842 32.650 31.823 -0.025 0.000 0.954 203 V HN 0.835 nan 8.190 nan 0.000 0.490 204 c N 6.717 125.316 118.600 -0.001 0.000 2.295 204 c HA 0.756 5.364 4.570 0.064 0.000 0.331 204 c C 1.285 175.417 174.090 0.071 0.000 1.280 204 c CA 0.133 56.485 56.329 0.038 0.000 1.746 204 c CB -0.592 41.945 42.510 0.045 0.000 2.328 204 c HN 2.052 nan 8.230 nan 0.000 0.521 205 G N 5.123 113.967 108.800 0.074 0.000 2.143 205 G HA2 -0.215 3.783 3.960 0.064 0.000 0.249 205 G HA3 -0.215 3.783 3.960 0.064 0.000 0.249 205 G C -0.120 174.817 174.900 0.061 0.000 0.981 205 G CA 0.366 45.516 45.100 0.082 0.000 0.665 205 G HN 0.987 nan 8.290 nan 0.000 0.528 206 N N 0.550 119.272 118.700 0.035 0.000 2.425 206 N HA 0.262 5.041 4.740 0.064 0.000 0.268 206 N C 1.830 177.331 175.510 -0.015 0.000 0.991 206 N CA -0.172 52.880 53.050 0.004 0.000 0.931 206 N CB 0.608 39.082 38.487 -0.021 0.000 1.130 206 N HN 0.541 nan 8.380 nan 0.000 0.493 207 R N 3.033 123.523 120.500 -0.017 0.000 2.200 207 R HA -0.026 4.353 4.340 0.064 0.000 0.234 207 R C 0.469 176.716 176.300 -0.088 0.000 1.127 207 R CA 0.895 56.987 56.100 -0.014 0.000 0.989 207 R CB 0.028 30.329 30.300 0.002 0.000 0.869 207 R HN 0.277 nan 8.270 nan 0.000 0.459 208 K N 0.695 120.984 120.400 -0.186 0.000 2.525 208 K HA 0.082 4.441 4.320 0.064 0.000 0.192 208 K C -0.033 176.319 176.600 -0.414 0.000 1.029 208 K CA 0.496 56.525 56.287 -0.429 0.000 1.029 208 K CB 0.449 32.732 32.500 -0.361 0.000 0.814 208 K HN 0.092 nan 8.250 nan 0.000 0.503 209 K N 1.078 121.345 120.400 -0.222 0.000 2.753 209 K HA 0.310 4.668 4.320 0.064 0.000 0.185 209 K C -2.840 173.771 176.600 0.018 0.000 1.071 209 K CA -2.102 54.044 56.287 -0.235 0.000 0.999 209 K CB 1.531 33.980 32.500 -0.085 0.000 1.244 209 K HN -0.145 nan 8.250 nan 0.000 0.594 210 P HA -0.067 nan 4.420 nan 0.000 0.268 210 P C 0.519 177.998 177.300 0.299 0.000 1.208 210 P CA 0.127 63.363 63.100 0.227 0.000 0.777 210 P CB 0.625 32.478 31.700 0.255 0.000 0.875 211 G N 1.861 110.790 108.800 0.214 0.000 2.432 211 G HA2 0.352 4.351 3.960 0.064 0.000 0.239 211 G HA3 0.352 4.351 3.960 0.064 0.000 0.239 211 G C -0.461 174.441 174.900 0.004 0.000 1.291 211 G CA -0.348 44.797 45.100 0.076 0.000 0.863 211 G HN 0.393 nan 8.290 nan 0.000 0.560 212 I N 1.090 121.449 120.570 -0.352 0.000 2.433 212 I HA 0.374 4.583 4.170 0.064 0.000 0.292 212 I C -1.139 174.637 176.117 -0.568 0.000 1.001 212 I CA -0.732 60.397 61.300 -0.284 0.000 1.119 212 I CB 1.917 39.749 38.000 -0.279 0.000 1.289 212 I HN 0.363 nan 8.210 nan 0.000 0.438 213 Y N 2.406 122.698 120.300 -0.014 0.000 2.442 213 Y HA 0.342 4.951 4.550 0.098 0.000 0.344 213 Y C 0.250 176.144 175.900 -0.010 0.000 0.976 213 Y CA -0.984 57.112 58.100 -0.006 0.000 1.040 213 Y CB 2.049 40.520 38.460 0.018 0.000 1.228 213 Y HN 0.392 nan 8.280 nan 0.000 0.451 214 T N 3.788 118.395 114.554 0.088 0.000 2.851 214 T HA 0.246 4.634 4.350 0.064 0.000 0.298 214 T C 0.210 174.992 174.700 0.138 0.000 0.977 214 T CA -0.594 61.541 62.100 0.060 0.000 1.126 214 T CB 0.029 68.850 68.868 -0.077 0.000 0.916 214 T HN 0.373 nan 8.240 nan 0.000 0.529 215 R N 2.579 123.190 120.500 0.185 0.000 2.288 215 R HA 0.153 4.531 4.340 0.064 0.000 0.330 215 R C 1.775 178.237 176.300 0.269 0.000 1.069 215 R CA -0.340 55.873 56.100 0.189 0.000 0.941 215 R CB 0.425 30.813 30.300 0.147 0.000 0.998 215 R HN 0.627 nan 8.270 nan 0.000 0.452 216 V N 1.172 121.223 119.914 0.228 0.000 2.490 216 V HA -0.192 3.967 4.120 0.064 0.000 0.250 216 V C 1.972 178.278 176.094 0.354 0.000 1.061 216 V CA 1.920 64.382 62.300 0.270 0.000 1.064 216 V CB -0.566 31.372 31.823 0.192 0.000 0.670 216 V HN 0.776 nan 8.190 nan 0.000 0.461 217 A N 0.167 123.160 122.820 0.287 0.000 1.972 217 A HA -0.176 4.182 4.320 0.064 0.000 0.219 217 A C 2.505 180.189 177.584 0.168 0.000 1.169 217 A CA 2.093 54.276 52.037 0.243 0.000 0.635 217 A CB -0.951 18.136 19.000 0.144 0.000 0.810 217 A HN 0.625 nan 8.150 nan 0.000 0.446 218 S N -2.106 113.661 115.700 0.110 0.000 2.474 218 S HA -0.071 4.437 4.470 0.064 0.000 0.235 218 S C 0.896 175.305 174.600 -0.318 0.000 0.997 218 S CA 0.842 58.972 58.200 -0.118 0.000 0.949 218 S CB -0.347 62.737 63.200 -0.193 0.000 0.766 218 S HN 0.654 nan 8.310 nan 0.000 0.517 219 Y N 0.241 120.646 120.300 0.175 0.000 2.660 219 Y HA 0.537 5.125 4.550 0.063 0.000 0.254 219 Y C 1.727 177.803 175.900 0.293 0.000 1.176 219 Y CA -0.159 58.086 58.100 0.241 0.000 1.195 219 Y CB -0.293 38.314 38.460 0.245 0.000 1.190 219 Y HN 0.260 nan 8.280 nan 0.000 0.535 220 A N 0.696 123.739 122.820 0.372 0.000 1.883 220 A HA -0.197 4.161 4.320 0.064 0.000 0.217 220 A C 2.416 180.200 177.584 0.333 0.000 1.186 220 A CA 2.126 54.450 52.037 0.477 0.000 0.624 220 A CB -0.886 18.346 19.000 0.387 0.000 0.822 220 A HN 0.432 nan 8.150 nan 0.000 0.444 221 A N -1.826 121.131 122.820 0.228 0.000 1.930 221 A HA -0.129 4.230 4.320 0.064 0.000 0.217 221 A C 1.965 179.649 177.584 0.167 0.000 1.175 221 A CA 1.563 53.695 52.037 0.158 0.000 0.627 221 A CB -0.832 18.236 19.000 0.114 0.000 0.815 221 A HN 0.884 nan 8.150 nan 0.000 0.443 222 W N 0.763 122.110 121.300 0.079 0.000 2.355 222 W HA -0.150 4.549 4.660 0.065 0.000 0.309 222 W C 1.717 178.213 176.519 -0.038 0.000 1.206 222 W CA 1.832 59.199 57.345 0.037 0.000 1.284 222 W CB -0.341 29.207 29.460 0.147 0.000 1.145 222 W HN 0.289 nan 8.180 nan 0.000 0.502 223 I N 0.780 121.263 120.570 -0.146 0.000 2.163 223 I HA -0.351 3.857 4.170 0.064 0.000 0.243 223 I C 2.140 177.988 176.117 -0.448 0.000 1.085 223 I CA 1.935 62.922 61.300 -0.522 0.000 1.347 223 I CB -0.715 37.013 38.000 -0.454 0.000 1.044 223 I HN -0.077 nan 8.210 nan 0.000 0.408 224 D N 0.480 120.792 120.400 -0.147 0.000 2.117 224 D HA -0.164 4.514 4.640 0.064 0.000 0.197 224 D C 2.404 178.571 176.300 -0.221 0.000 0.987 224 D CA 1.863 55.792 54.000 -0.118 0.000 0.829 224 D CB -0.280 40.526 40.800 0.009 0.000 0.961 224 D HN 0.388 nan 8.370 nan 0.000 0.460 225 S N 0.129 115.690 115.700 -0.232 0.000 2.368 225 S HA -0.126 4.382 4.470 0.064 0.000 0.225 225 S C 2.245 176.642 174.600 -0.338 0.000 1.030 225 S CA 1.128 59.196 58.200 -0.220 0.000 0.999 225 S CB -0.692 62.424 63.200 -0.141 0.000 0.844 225 S HN 0.097 nan 8.310 nan 0.000 0.459 226 V N 1.501 121.060 119.914 -0.592 0.000 2.358 226 V HA -0.049 4.109 4.120 0.064 0.000 0.246 226 V C 2.435 178.114 176.094 -0.691 0.000 1.047 226 V CA 1.456 63.363 62.300 -0.656 0.000 1.035 226 V CB -0.813 30.409 31.823 -1.001 0.000 0.658 226 V HN 0.379 nan 8.190 nan 0.000 0.452 227 L N 0.106 120.831 121.223 -0.829 0.000 2.465 227 L HA 0.202 4.580 4.340 0.064 0.000 0.224 227 L C 1.608 178.304 176.870 -0.289 0.000 1.145 227 L CA 0.821 55.181 54.840 -0.801 0.000 0.834 227 L CB -1.341 40.234 42.059 -0.807 0.000 0.944 227 L HN 0.278 nan 8.230 nan 0.000 0.451 228 A N 0.000 122.689 122.820 -0.218 0.000 2.254 228 A HA 0.000 4.358 4.320 0.064 0.000 0.244 228 A CA 0.000 51.979 52.037 -0.097 0.000 0.836 228 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 228 A HN 0.000 nan 8.150 nan 0.000 0.486