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 3ijy_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVMLVESGGG LVQPGNSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IAKGYTTEYS ASVKGRFTIS RDNSQSILYL QLRAEDSATY YcARDISPSF DATA SEQUENCE AYWGQGTLVT VSAATTTAPS VYPLVPGXXX XXGSSVTLGc LVKGYFPEPV DATA SEQUENCE TVKWNYGALS SGVRTVSSVL QSGFYSLSSL VTVPSSTWPS QTVIcNVAHP DATA SEQUENCE ASKTELIKRI EPR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.580 176.600 -0.034 0.000 1.382 1 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 1 E CB 0.000 29.708 29.700 0.013 0.000 0.812 2 V N 5.351 125.190 119.914 -0.125 0.000 2.585 2 V HA 0.215 4.335 4.120 -0.000 0.000 0.296 2 V C 0.433 176.446 176.094 -0.135 0.000 1.035 2 V CA 0.621 62.779 62.300 -0.237 0.000 1.084 2 V CB 0.801 32.070 31.823 -0.923 0.000 0.953 2 V HN 0.612 nan 8.190 nan 0.000 0.483 3 M N 6.331 125.919 119.600 -0.020 0.000 2.326 3 M HA 0.538 5.018 4.480 -0.000 0.000 0.292 3 M C -1.578 174.750 176.300 0.046 0.000 1.081 3 M CA -0.628 54.681 55.300 0.016 0.000 0.919 3 M CB 1.906 34.510 32.600 0.006 0.000 1.634 3 M HN 0.317 nan 8.290 nan 0.000 0.451 4 L N 3.381 124.635 121.223 0.051 0.000 2.409 4 L HA 0.734 5.074 4.340 -0.000 0.000 0.272 4 L C -0.723 176.172 176.870 0.041 0.000 0.980 4 L CA -0.536 54.328 54.840 0.040 0.000 0.826 4 L CB 2.167 44.251 42.059 0.040 0.000 1.268 4 L HN 0.450 nan 8.230 nan 0.000 0.407 5 V N 2.061 121.983 119.914 0.013 0.000 2.488 5 V HA 0.437 4.556 4.120 -0.000 0.000 0.293 5 V C -0.308 175.806 176.094 0.033 0.000 1.027 5 V CA -0.866 61.449 62.300 0.026 0.000 0.862 5 V CB 1.553 33.380 31.823 0.007 0.000 1.008 5 V HN 0.635 nan 8.190 nan 0.000 0.428 6 E N 2.095 122.338 120.200 0.073 0.000 2.366 6 E HA 0.700 5.050 4.350 -0.000 0.000 0.266 6 E C -0.195 176.449 176.600 0.073 0.000 1.051 6 E CA 0.108 56.579 56.400 0.120 0.000 0.884 6 E CB 1.156 30.961 29.700 0.175 0.000 1.006 6 E HN 0.746 nan 8.360 nan 0.000 0.417 7 S N 0.030 115.774 115.700 0.074 0.000 2.579 7 S HA 0.706 5.175 4.470 -0.000 0.000 0.272 7 S C 0.437 175.041 174.600 0.008 0.000 1.141 7 S CA -0.415 57.801 58.200 0.027 0.000 0.843 7 S CB 1.931 65.141 63.200 0.017 0.000 1.122 7 S HN 0.757 nan 8.310 nan 0.000 0.468 8 G N 0.357 109.144 108.800 -0.022 0.000 2.259 8 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.217 8 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.217 8 G C 0.511 175.362 174.900 -0.082 0.000 1.001 8 G CA -0.079 44.990 45.100 -0.052 0.000 0.627 8 G HN 1.233 nan 8.290 nan 0.000 0.501 9 G N 0.039 108.794 108.800 -0.075 0.000 2.690 9 G HA2 0.633 4.593 3.960 -0.000 0.000 0.239 9 G HA3 0.633 4.593 3.960 -0.000 0.000 0.239 9 G C 0.802 175.654 174.900 -0.080 0.000 1.233 9 G CA 1.506 46.555 45.100 -0.085 0.000 0.847 9 G HN 1.843 nan 8.290 nan 0.000 0.588 10 G N -0.798 107.956 108.800 -0.077 0.000 2.441 10 G HA2 0.430 4.390 3.960 -0.000 0.000 0.222 10 G HA3 0.430 4.390 3.960 -0.000 0.000 0.222 10 G C -1.557 173.317 174.900 -0.044 0.000 1.254 10 G CA -0.179 44.879 45.100 -0.070 0.000 0.959 10 G HN 1.408 nan 8.290 nan 0.000 0.474 11 L N 1.027 122.244 121.223 -0.011 0.000 2.287 11 L HA 0.847 5.186 4.340 -0.000 0.000 0.287 11 L C -0.223 176.665 176.870 0.030 0.000 1.022 11 L CA -0.931 53.931 54.840 0.036 0.000 0.814 11 L CB 1.357 43.483 42.059 0.111 0.000 1.217 11 L HN 1.022 nan 8.230 nan 0.000 0.420 12 V N 5.577 125.507 119.914 0.027 0.000 2.604 12 V HA 0.507 4.627 4.120 -0.000 0.000 0.305 12 V C -0.458 175.654 176.094 0.031 0.000 1.043 12 V CA -0.615 61.692 62.300 0.011 0.000 0.888 12 V CB 1.870 33.679 31.823 -0.024 0.000 0.995 12 V HN 0.849 nan 8.190 nan 0.000 0.429 13 Q N 6.130 125.943 119.800 0.022 0.000 2.364 13 Q HA 0.285 4.625 4.340 -0.000 0.000 0.267 13 Q C -2.422 173.590 176.000 0.020 0.000 0.999 13 Q CA -1.688 54.129 55.803 0.024 0.000 0.886 13 Q CB 0.299 29.045 28.738 0.013 0.000 1.243 13 Q HN 0.559 nan 8.270 nan 0.000 0.415 14 P HA 0.035 nan 4.420 nan 0.000 0.267 14 P C 0.675 177.983 177.300 0.013 0.000 1.205 14 P CA 0.920 64.033 63.100 0.023 0.000 0.765 14 P CB 0.448 32.162 31.700 0.023 0.000 0.828 15 G N 1.946 110.754 108.800 0.013 0.000 2.234 15 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.235 15 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.235 15 G C 0.521 175.421 174.900 -0.000 0.000 0.997 15 G CA -0.292 44.812 45.100 0.007 0.000 0.623 15 G HN 0.506 nan 8.290 nan 0.000 0.514 16 N N 0.545 119.243 118.700 -0.004 0.000 2.366 16 N HA 0.700 5.440 4.740 -0.000 0.000 0.277 16 N C 0.196 175.690 175.510 -0.028 0.000 1.275 16 N CA 0.407 53.447 53.050 -0.016 0.000 0.964 16 N CB 0.754 39.230 38.487 -0.019 0.000 1.167 16 N HN 0.288 nan 8.380 nan 0.000 0.568 17 S N -0.499 115.172 115.700 -0.048 0.000 2.600 17 S HA 0.750 5.220 4.470 -0.000 0.000 0.300 17 S C -1.241 173.294 174.600 -0.109 0.000 1.087 17 S CA -0.553 57.600 58.200 -0.078 0.000 0.965 17 S CB 1.689 64.843 63.200 -0.077 0.000 1.089 17 S HN 0.414 nan 8.310 nan 0.000 0.496 18 L N 1.593 122.716 121.223 -0.167 0.000 2.505 18 L HA 0.610 4.950 4.340 -0.000 0.000 0.259 18 L C -1.068 175.647 176.870 -0.257 0.000 0.952 18 L CA -0.370 54.353 54.840 -0.195 0.000 0.840 18 L CB 1.899 43.830 42.059 -0.214 0.000 1.358 18 L HN 0.710 nan 8.230 nan 0.000 0.409 19 R N 4.235 124.609 120.500 -0.210 0.000 2.445 19 R HA 0.771 5.110 4.340 -0.000 0.000 0.308 19 R C -1.607 174.587 176.300 -0.177 0.000 0.961 19 R CA -0.645 55.327 56.100 -0.212 0.000 0.862 19 R CB 1.109 31.316 30.300 -0.156 0.000 1.144 19 R HN 0.784 nan 8.270 nan 0.000 0.447 20 L N 2.522 123.605 121.223 -0.234 0.000 2.344 20 L HA 0.523 4.862 4.340 -0.000 0.000 0.272 20 L C 0.062 176.969 176.870 0.061 0.000 1.035 20 L CA -0.686 54.053 54.840 -0.168 0.000 0.807 20 L CB 1.994 43.808 42.059 -0.408 0.000 1.237 20 L HN 0.746 nan 8.230 nan 0.000 0.442 21 S N -0.240 115.537 115.700 0.129 0.000 2.677 21 S HA 0.677 5.147 4.470 -0.000 0.000 0.304 21 S C -0.889 173.792 174.600 0.136 0.000 1.108 21 S CA -0.821 57.437 58.200 0.097 0.000 0.944 21 S CB 2.025 65.264 63.200 0.064 0.000 1.127 21 S HN 0.714 nan 8.310 nan 0.000 0.511 22 c N 1.957 120.536 118.600 -0.035 0.000 3.027 22 c HA 0.727 5.297 4.570 -0.000 0.000 0.350 22 c C 0.174 174.162 174.090 -0.169 0.000 1.042 22 c CA -0.149 56.156 56.329 -0.040 0.000 1.350 22 c CB -0.804 41.664 42.510 -0.071 0.000 1.809 22 c HN 1.209 nan 8.230 nan 0.000 0.513 23 A N 4.475 127.207 122.820 -0.147 0.000 2.401 23 A HA 0.704 5.023 4.320 -0.000 0.000 0.259 23 A C 0.587 178.064 177.584 -0.177 0.000 1.103 23 A CA 0.609 52.528 52.037 -0.196 0.000 0.789 23 A CB 0.375 19.291 19.000 -0.140 0.000 1.035 23 A HN 1.368 nan 8.150 nan 0.000 0.491 24 T N -0.604 113.783 114.554 -0.278 0.000 2.930 24 T HA 0.860 5.209 4.350 -0.000 0.000 0.290 24 T C -0.370 174.147 174.700 -0.306 0.000 1.052 24 T CA 0.049 62.013 62.100 -0.227 0.000 1.017 24 T CB 1.556 70.280 68.868 -0.241 0.000 1.137 24 T HN 2.040 nan 8.240 nan 0.000 0.511 25 S N -0.967 114.585 115.700 -0.247 0.000 2.597 25 S HA 0.658 5.127 4.470 -0.000 0.000 0.274 25 S C 0.512 175.050 174.600 -0.104 0.000 1.132 25 S CA -0.083 57.970 58.200 -0.245 0.000 0.835 25 S CB 0.826 63.939 63.200 -0.145 0.000 1.092 25 S HN 2.504 nan 8.310 nan 0.000 0.457 26 G N 0.143 108.891 108.800 -0.087 0.000 2.195 26 G HA2 0.019 3.978 3.960 -0.000 0.000 0.224 26 G HA3 0.019 3.978 3.960 -0.000 0.000 0.224 26 G C -0.231 174.763 174.900 0.156 0.000 0.990 26 G CA 0.459 45.584 45.100 0.040 0.000 0.639 26 G HN 2.059 nan 8.290 nan 0.000 0.514 27 F N -1.394 118.514 119.950 -0.069 0.000 2.686 27 F HA 0.752 5.279 4.527 -0.000 0.000 0.311 27 F C -0.083 175.768 175.800 0.086 0.000 1.128 27 F CA -1.037 56.956 58.000 -0.012 0.000 0.946 27 F CB 0.600 39.526 39.000 -0.122 0.000 1.336 27 F HN -0.041 nan 8.300 nan 0.000 0.457 28 T N 3.552 118.257 114.554 0.252 0.000 2.961 28 T HA 0.046 4.395 4.350 -0.000 0.000 0.270 28 T C 0.876 175.733 174.700 0.261 0.000 0.926 28 T CA 0.100 62.307 62.100 0.179 0.000 1.112 28 T CB -0.729 68.252 68.868 0.189 0.000 0.926 28 T HN 0.582 nan 8.240 nan 0.000 0.612 29 F N 3.893 123.746 119.950 -0.161 0.000 2.085 29 F HA -0.276 4.251 4.527 -0.000 0.000 0.299 29 F C 2.586 178.492 175.800 0.176 0.000 1.096 29 F CA 2.378 60.311 58.000 -0.112 0.000 1.227 29 F CB -0.817 38.044 39.000 -0.232 0.000 0.983 29 F HN 0.562 nan 8.300 nan 0.000 0.482 30 T N -3.135 111.452 114.554 0.055 0.000 3.113 30 T HA -0.103 4.246 4.350 -0.000 0.000 0.263 30 T C 1.439 176.142 174.700 0.004 0.000 1.143 30 T CA 1.193 63.301 62.100 0.013 0.000 1.090 30 T CB -0.510 68.449 68.868 0.152 0.000 0.922 30 T HN 0.231 nan 8.240 nan 0.000 0.521 31 D N -0.056 120.384 120.400 0.066 0.000 2.355 31 D HA 0.155 4.795 4.640 -0.000 0.000 0.218 31 D C -0.503 175.687 176.300 -0.185 0.000 1.004 31 D CA 0.392 54.353 54.000 -0.065 0.000 0.880 31 D CB 0.084 40.829 40.800 -0.092 0.000 0.911 31 D HN 0.515 nan 8.370 nan 0.000 0.528 32 Y N -0.544 119.762 120.300 0.009 0.000 2.429 32 Y HA 0.263 4.812 4.550 -0.000 0.000 0.342 32 Y C -0.077 175.834 175.900 0.018 0.000 1.004 32 Y CA -1.231 56.902 58.100 0.054 0.000 1.075 32 Y CB 0.930 39.443 38.460 0.089 0.000 1.214 32 Y HN -0.212 nan 8.280 nan 0.000 0.455 33 Y N 2.919 123.192 120.300 -0.044 0.000 2.497 33 Y HA 0.175 4.724 4.550 -0.000 0.000 0.334 33 Y C 0.069 175.918 175.900 -0.085 0.000 1.199 33 Y CA -0.441 57.565 58.100 -0.156 0.000 1.425 33 Y CB 0.366 38.636 38.460 -0.316 0.000 1.291 33 Y HN 0.296 nan 8.280 nan 0.000 0.562 34 M N 2.321 121.946 119.600 0.042 0.000 2.311 34 M HA 0.360 4.839 4.480 -0.000 0.000 0.325 34 M C -0.513 175.797 176.300 0.016 0.000 1.061 34 M CA -0.713 54.569 55.300 -0.030 0.000 0.957 34 M CB 1.708 34.293 32.600 -0.024 0.000 1.646 34 M HN 0.479 nan 8.290 nan 0.000 0.434 35 S N 1.655 117.252 115.700 -0.171 0.000 2.568 35 S HA 0.696 5.166 4.470 -0.000 0.000 0.302 35 S C -1.492 172.937 174.600 -0.284 0.000 1.082 35 S CA -0.603 57.577 58.200 -0.032 0.000 1.009 35 S CB 1.427 64.660 63.200 0.054 0.000 1.069 35 S HN 0.610 nan 8.310 nan 0.000 0.500 36 W N 1.309 122.576 121.300 -0.056 0.000 2.573 36 W HA 0.677 5.337 4.660 -0.000 0.000 0.326 36 W C -0.910 175.610 176.519 0.002 0.000 1.049 36 W CA -0.485 56.858 57.345 -0.003 0.000 1.220 36 W CB 1.336 30.828 29.460 0.052 0.000 1.373 36 W HN 0.306 nan 8.180 nan 0.000 0.507 37 V N 3.590 123.761 119.914 0.429 0.000 2.876 37 V HA 0.637 4.756 4.120 -0.000 0.000 0.312 37 V C -0.293 176.037 176.094 0.394 0.000 1.085 37 V CA -1.338 61.212 62.300 0.417 0.000 0.945 37 V CB 1.889 34.036 31.823 0.539 0.000 1.017 37 V HN 0.612 nan 8.190 nan 0.000 0.428 38 R N 2.515 123.133 120.500 0.197 0.000 2.888 38 R HA 0.852 5.192 4.340 -0.000 0.000 0.266 38 R C -1.182 175.134 176.300 0.027 0.000 1.020 38 R CA -0.909 55.123 56.100 -0.115 0.000 0.963 38 R CB 2.362 32.288 30.300 -0.624 0.000 1.197 38 R HN 0.653 nan 8.270 nan 0.000 0.481 39 Q N 1.573 121.342 119.800 -0.052 0.000 2.406 39 Q HA 0.349 4.689 4.340 -0.000 0.000 0.244 39 Q C -2.703 173.299 176.000 0.002 0.000 0.884 39 Q CA -2.007 53.828 55.803 0.053 0.000 0.813 39 Q CB 2.643 31.498 28.738 0.195 0.000 1.368 39 Q HN 0.484 nan 8.270 nan 0.000 0.439 40 P HA 0.149 nan 4.420 nan 0.000 0.270 40 P C -2.583 174.736 177.300 0.033 0.000 1.223 40 P CA -1.069 62.044 63.100 0.021 0.000 0.785 40 P CB -0.023 31.696 31.700 0.032 0.000 0.923 41 P HA 0.017 nan 4.420 nan 0.000 0.260 41 P C 0.822 178.144 177.300 0.036 0.000 1.185 41 P CA 1.395 64.514 63.100 0.031 0.000 0.763 41 P CB -0.290 31.427 31.700 0.029 0.000 0.776 42 G N 1.707 110.528 108.800 0.035 0.000 2.249 42 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.273 42 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.273 42 G C 0.134 175.054 174.900 0.033 0.000 1.036 42 G CA 0.100 45.219 45.100 0.033 0.000 0.824 42 G HN 0.481 nan 8.290 nan 0.000 0.504 43 K N -0.930 119.493 120.400 0.038 0.000 2.372 43 K HA 0.853 5.172 4.320 -0.000 0.000 0.251 43 K C 0.538 177.164 176.600 0.044 0.000 1.055 43 K CA -0.138 56.172 56.287 0.039 0.000 0.879 43 K CB 1.450 33.975 32.500 0.040 0.000 1.384 43 K HN 0.596 nan 8.250 nan 0.000 0.465 44 A N 0.770 123.618 122.820 0.047 0.000 2.313 44 A HA 0.456 4.776 4.320 -0.000 0.000 0.261 44 A C 0.077 177.710 177.584 0.081 0.000 1.090 44 A CA -0.376 51.694 52.037 0.054 0.000 0.807 44 A CB -0.076 18.955 19.000 0.052 0.000 1.055 44 A HN 0.530 nan 8.150 nan 0.000 0.492 45 L N 0.484 121.766 121.223 0.098 0.000 2.439 45 L HA 0.340 4.680 4.340 -0.000 0.000 0.269 45 L C 0.651 177.630 176.870 0.183 0.000 1.179 45 L CA 0.196 55.131 54.840 0.158 0.000 0.828 45 L CB 0.533 42.701 42.059 0.181 0.000 1.106 45 L HN 0.857 nan 8.230 nan 0.000 0.467 46 E N 2.011 122.341 120.200 0.218 0.000 2.265 46 E HA 0.129 4.479 4.350 -0.000 0.000 0.262 46 E C -1.582 175.212 176.600 0.322 0.000 0.889 46 E CA -0.773 55.767 56.400 0.233 0.000 0.789 46 E CB 1.105 30.893 29.700 0.146 0.000 1.221 46 E HN 0.478 nan 8.360 nan 0.000 0.414 47 W N 6.472 127.894 121.300 0.204 0.000 2.253 47 W HA 0.209 4.869 4.660 -0.000 0.000 0.322 47 W C -0.389 176.259 176.519 0.214 0.000 1.342 47 W CA -0.044 57.446 57.345 0.241 0.000 1.218 47 W CB 0.639 30.241 29.460 0.236 0.000 1.205 47 W HN 0.693 nan 8.180 nan 0.000 0.551 48 L N 5.139 126.060 121.223 -0.504 0.000 2.388 48 L HA 0.531 4.870 4.340 -0.000 0.000 0.209 48 L C 1.222 177.575 176.870 -0.861 0.000 1.061 48 L CA 0.573 55.179 54.840 -0.391 0.000 0.834 48 L CB -0.443 41.633 42.059 0.028 0.000 1.029 48 L HN 0.655 nan 8.230 nan 0.000 0.473 49 G N -0.367 107.486 108.800 -1.578 0.000 2.328 49 G HA2 0.350 4.310 3.960 -0.000 0.000 0.299 49 G HA3 0.350 4.310 3.960 -0.000 0.000 0.299 49 G C -1.891 172.787 174.900 -0.370 0.000 1.435 49 G CA -0.461 43.907 45.100 -1.220 0.000 0.865 49 G HN -0.092 nan 8.290 nan 0.000 0.601 50 F N -0.908 119.083 119.950 0.069 0.000 2.692 50 F HA 0.934 5.460 4.527 -0.001 0.000 0.320 50 F C -0.816 175.026 175.800 0.069 0.000 1.123 50 F CA -2.416 55.705 58.000 0.201 0.000 0.961 50 F CB 1.152 40.419 39.000 0.445 0.000 1.383 50 F HN 0.757 nan 8.300 nan 0.000 0.483 51 I N 0.075 120.927 120.570 0.471 0.000 3.322 51 I HA 0.571 4.741 4.170 -0.000 0.000 0.313 51 I C 1.181 177.211 176.117 -0.146 0.000 1.129 51 I CA -0.477 60.949 61.300 0.210 0.000 0.963 51 I CB 2.054 40.159 38.000 0.174 0.000 1.273 51 I HN 1.120 nan 8.210 nan 0.000 0.473 52 A N 2.285 124.901 122.820 -0.339 0.000 4.391 52 A HA -0.333 3.986 4.320 -0.000 0.000 0.241 52 A C 1.509 178.968 177.584 -0.208 0.000 1.011 52 A CA 2.478 54.387 52.037 -0.213 0.000 1.066 52 A CB -1.277 17.641 19.000 -0.137 0.000 1.053 52 A HN 0.698 nan 8.150 nan 0.000 0.519 53 K N -1.898 118.336 120.400 -0.277 0.000 2.374 53 K HA 0.320 4.639 4.320 -0.000 0.000 0.196 53 K C 1.389 177.858 176.600 -0.218 0.000 1.023 53 K CA 1.054 57.212 56.287 -0.215 0.000 1.103 53 K CB 0.046 32.406 32.500 -0.234 0.000 0.848 53 K HN 1.547 nan 8.250 nan 0.000 0.528 54 G N 0.768 109.375 108.800 -0.322 0.000 2.176 54 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.232 54 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.232 54 G C -0.135 174.713 174.900 -0.088 0.000 0.986 54 G CA -0.111 44.869 45.100 -0.200 0.000 0.643 54 G HN 0.159 nan 8.290 nan 0.000 0.522 55 Y N -0.524 119.712 120.300 -0.106 0.000 3.929 55 Y HA -0.271 4.279 4.550 -0.000 0.000 0.225 55 Y C 1.618 177.489 175.900 -0.049 0.000 1.200 55 Y CA 1.461 59.503 58.100 -0.098 0.000 1.791 55 Y CB -2.756 35.676 38.460 -0.047 0.000 1.561 55 Y HN 1.052 nan 8.280 nan 0.000 0.657 56 T N -1.776 112.807 114.554 0.048 0.000 2.868 56 T HA 0.571 4.921 4.350 -0.000 0.000 0.292 56 T C 0.629 175.389 174.700 0.100 0.000 1.028 56 T CA -0.129 62.015 62.100 0.074 0.000 1.059 56 T CB 2.203 71.105 68.868 0.057 0.000 0.991 56 T HN 0.445 nan 8.240 nan 0.000 0.531 57 T N -0.434 114.165 114.554 0.074 0.000 2.918 57 T HA 0.689 5.039 4.350 -0.000 0.000 0.286 57 T C -1.104 173.473 174.700 -0.204 0.000 1.026 57 T CA -1.000 61.069 62.100 -0.051 0.000 1.031 57 T CB 1.673 70.468 68.868 -0.121 0.000 1.046 57 T HN 0.672 nan 8.240 nan 0.000 0.479 58 E N 1.414 121.332 120.200 -0.471 0.000 2.304 58 E HA 0.368 4.718 4.350 -0.000 0.000 0.277 58 E C -1.543 174.671 176.600 -0.643 0.000 0.898 58 E CA -0.506 55.626 56.400 -0.447 0.000 0.764 58 E CB 2.114 31.648 29.700 -0.276 0.000 1.216 58 E HN 0.766 nan 8.360 nan 0.000 0.419 59 Y N -0.209 120.082 120.300 -0.015 0.000 2.621 59 Y HA 0.386 4.935 4.550 -0.000 0.000 0.334 59 Y C 1.010 176.920 175.900 0.015 0.000 1.074 59 Y CA -1.038 57.014 58.100 -0.079 0.000 1.149 59 Y CB 1.311 39.744 38.460 -0.044 0.000 1.302 59 Y HN 0.386 nan 8.280 nan 0.000 0.501 60 S N 0.137 115.912 115.700 0.124 0.000 2.601 60 S HA 0.459 4.928 4.470 -0.000 0.000 0.271 60 S C 1.093 175.766 174.600 0.122 0.000 1.305 60 S CA -0.274 58.044 58.200 0.197 0.000 1.022 60 S CB 1.390 64.688 63.200 0.163 0.000 0.940 60 S HN 0.937 nan 8.310 nan 0.000 0.525 61 A N 2.671 125.561 122.820 0.116 0.000 1.917 61 A HA -0.137 4.182 4.320 -0.000 0.000 0.219 61 A C 2.423 180.017 177.584 0.015 0.000 1.182 61 A CA 2.348 54.424 52.037 0.064 0.000 0.633 61 A CB -1.823 17.213 19.000 0.060 0.000 0.819 61 A HN 1.403 nan 8.150 nan 0.000 0.448 62 S N -0.468 115.235 115.700 0.005 0.000 2.419 62 S HA -0.077 4.393 4.470 -0.000 0.000 0.233 62 S C 1.260 175.776 174.600 -0.140 0.000 1.016 62 S CA 1.441 59.610 58.200 -0.051 0.000 0.974 62 S CB -0.781 62.396 63.200 -0.038 0.000 0.786 62 S HN 1.295 nan 8.310 nan 0.000 0.492 63 V N -2.951 116.868 119.914 -0.159 0.000 3.253 63 V HA 0.449 4.569 4.120 -0.000 0.000 0.320 63 V C -0.064 175.906 176.094 -0.207 0.000 1.442 63 V CA -0.932 61.185 62.300 -0.306 0.000 1.097 63 V CB -0.618 30.899 31.823 -0.510 0.000 1.008 63 V HN 0.122 nan 8.190 nan 0.000 0.463 64 K N 1.811 122.149 120.400 -0.103 0.000 2.447 64 K HA 0.444 4.764 4.320 -0.000 0.000 0.281 64 K C 1.358 177.890 176.600 -0.113 0.000 1.031 64 K CA 1.089 57.325 56.287 -0.085 0.000 1.019 64 K CB 0.528 33.033 32.500 0.008 0.000 0.918 64 K HN 0.756 nan 8.250 nan 0.000 0.476 65 G N 2.831 111.540 108.800 -0.151 0.000 2.199 65 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.254 65 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.254 65 G C 0.942 175.782 174.900 -0.099 0.000 0.982 65 G CA 0.453 45.489 45.100 -0.107 0.000 0.632 65 G HN 0.667 nan 8.290 nan 0.000 0.529 66 R N -1.535 118.894 120.500 -0.118 0.000 2.167 66 R HA 0.422 4.762 4.340 -0.000 0.000 0.195 66 R C 0.161 176.578 176.300 0.195 0.000 1.027 66 R CA 0.205 56.292 56.100 -0.022 0.000 1.114 66 R CB 0.270 30.490 30.300 -0.134 0.000 1.075 66 R HN 0.198 nan 8.270 nan 0.000 0.538 67 F N 0.658 120.457 119.950 -0.251 0.000 2.421 67 F HA 0.419 4.946 4.527 -0.000 0.000 0.337 67 F C 0.112 175.662 175.800 -0.417 0.000 1.105 67 F CA -0.833 57.009 58.000 -0.263 0.000 1.049 67 F CB 1.992 40.886 39.000 -0.177 0.000 1.139 67 F HN -0.246 nan 8.300 nan 0.000 0.479 68 T N 4.810 119.294 114.554 -0.117 0.000 2.861 68 T HA 0.648 4.998 4.350 -0.000 0.000 0.287 68 T C -0.359 174.410 174.700 0.114 0.000 1.003 68 T CA -0.435 61.627 62.100 -0.063 0.000 0.977 68 T CB 1.295 70.128 68.868 -0.059 0.000 0.996 68 T HN 0.252 nan 8.240 nan 0.000 0.448 69 I N 3.182 123.980 120.570 0.379 0.000 2.404 69 I HA 0.607 4.777 4.170 -0.000 0.000 0.293 69 I C 0.253 176.540 176.117 0.283 0.000 0.992 69 I CA -0.504 60.998 61.300 0.337 0.000 1.149 69 I CB 1.767 40.017 38.000 0.418 0.000 1.315 69 I HN 0.703 nan 8.210 nan 0.000 0.446 70 S N 6.215 122.085 115.700 0.283 0.000 2.638 70 S HA 0.808 5.278 4.470 -0.000 0.000 0.274 70 S C -0.996 173.803 174.600 0.332 0.000 1.157 70 S CA -1.049 57.298 58.200 0.244 0.000 0.826 70 S CB 2.591 65.888 63.200 0.161 0.000 1.139 70 S HN 0.776 nan 8.310 nan 0.000 0.474 71 R N 0.417 121.070 120.500 0.255 0.000 2.548 71 R HA 0.537 4.876 4.340 -0.000 0.000 0.280 71 R C -2.131 174.300 176.300 0.218 0.000 1.061 71 R CA -0.609 55.665 56.100 0.291 0.000 0.915 71 R CB 1.416 31.871 30.300 0.259 0.000 1.210 71 R HN 0.587 nan 8.270 nan 0.000 0.442 72 D N 2.237 122.797 120.400 0.266 0.000 2.347 72 D HA 0.143 4.783 4.640 -0.000 0.000 0.235 72 D C -0.285 176.088 176.300 0.122 0.000 1.149 72 D CA -0.324 53.772 54.000 0.160 0.000 0.850 72 D CB 0.993 41.913 40.800 0.201 0.000 1.061 72 D HN 0.692 nan 8.370 nan 0.000 0.487 73 N N 1.074 119.837 118.700 0.104 0.000 2.463 73 N HA -0.093 4.647 4.740 -0.000 0.000 0.181 73 N C 1.594 177.164 175.510 0.099 0.000 1.078 73 N CA 0.429 53.593 53.050 0.189 0.000 0.902 73 N CB 0.399 38.913 38.487 0.045 0.000 0.970 73 N HN 0.373 nan 8.380 nan 0.000 0.451 74 S N 0.213 115.927 115.700 0.024 0.000 2.421 74 S HA -0.019 4.451 4.470 -0.000 0.000 0.224 74 S C 1.564 176.131 174.600 -0.055 0.000 1.035 74 S CA 0.414 58.611 58.200 -0.005 0.000 0.953 74 S CB 0.022 63.221 63.200 -0.003 0.000 0.810 74 S HN 0.230 nan 8.310 nan 0.000 0.497 75 Q N 0.931 120.676 119.800 -0.090 0.000 2.319 75 Q HA 0.342 4.681 4.340 -0.000 0.000 0.202 75 Q C -0.454 175.361 176.000 -0.309 0.000 0.896 75 Q CA 0.066 55.780 55.803 -0.149 0.000 0.942 75 Q CB 0.366 29.043 28.738 -0.102 0.000 1.083 75 Q HN 0.479 nan 8.270 nan 0.000 0.510 76 S N 0.985 116.418 115.700 -0.444 0.000 3.608 76 S HA -0.153 4.317 4.470 -0.000 0.000 0.382 76 S C -0.302 173.554 174.600 -1.240 0.000 0.945 76 S CA 0.462 57.986 58.200 -1.127 0.000 1.256 76 S CB -1.398 61.315 63.200 -0.811 0.000 0.913 76 S HN 0.371 nan 8.310 nan 0.000 0.518 77 I N 1.149 121.184 120.570 -0.892 0.000 2.498 77 I HA 0.518 4.688 4.170 -0.000 0.000 0.290 77 I C -0.177 175.681 176.117 -0.431 0.000 1.032 77 I CA -0.910 60.014 61.300 -0.626 0.000 1.073 77 I CB 1.705 39.396 38.000 -0.515 0.000 1.251 77 I HN 0.250 nan 8.210 nan 0.000 0.426 78 L N 7.106 128.163 121.223 -0.277 0.000 2.343 78 L HA 0.567 4.906 4.340 -0.000 0.000 0.275 78 L C -1.545 175.271 176.870 -0.090 0.000 1.056 78 L CA 0.130 54.983 54.840 0.022 0.000 0.804 78 L CB 0.915 43.054 42.059 0.133 0.000 1.203 78 L HN 0.323 nan 8.230 nan 0.000 0.440 79 Y N 3.986 124.521 120.300 0.391 0.000 2.536 79 Y HA 0.711 5.261 4.550 -0.000 0.000 0.347 79 Y C -0.994 174.995 175.900 0.149 0.000 1.000 79 Y CA -0.816 57.437 58.100 0.255 0.000 1.051 79 Y CB 2.044 40.559 38.460 0.090 0.000 1.259 79 Y HN 0.564 nan 8.280 nan 0.000 0.468 80 L N 2.645 123.809 121.223 -0.098 0.000 2.441 80 L HA 0.542 4.882 4.340 -0.000 0.000 0.270 80 L C -1.178 175.408 176.870 -0.473 0.000 0.973 80 L CA -0.525 53.976 54.840 -0.565 0.000 0.842 80 L CB 1.700 42.821 42.059 -1.563 0.000 1.239 80 L HN 0.686 nan 8.230 nan 0.000 0.406 81 Q N 4.135 123.718 119.800 -0.362 0.000 2.235 81 Q HA 0.915 5.255 4.340 -0.000 0.000 0.256 81 Q C -1.800 173.903 176.000 -0.494 0.000 0.951 81 Q CA -0.203 55.394 55.803 -0.342 0.000 0.890 81 Q CB 1.497 30.117 28.738 -0.196 0.000 1.279 81 Q HN 0.747 nan 8.270 nan 0.000 0.444 82 L N 2.546 123.805 121.223 0.060 0.000 2.789 82 L HA 0.562 4.902 4.340 -0.000 0.000 0.254 82 L C -1.325 175.581 176.870 0.060 0.000 0.952 82 L CA -0.906 53.985 54.840 0.085 0.000 0.942 82 L CB 1.891 43.983 42.059 0.056 0.000 1.502 82 L HN 0.788 nan 8.230 nan 0.000 0.425 83 R N 0.644 121.186 120.500 0.070 0.000 2.870 83 R HA 0.811 5.150 4.340 -0.000 0.000 0.262 83 R C 0.419 176.759 176.300 0.068 0.000 1.112 83 R CA -0.185 55.947 56.100 0.054 0.000 0.976 83 R CB 0.273 30.594 30.300 0.035 0.000 1.261 83 R HN 0.464 nan 8.270 nan 0.000 0.453 84 A N 0.531 123.386 122.820 0.058 0.000 1.903 84 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 84 A C 1.390 179.018 177.584 0.073 0.000 1.191 84 A CA 2.246 54.323 52.037 0.067 0.000 0.638 84 A CB -0.966 18.067 19.000 0.055 0.000 0.823 84 A HN 0.803 nan 8.150 nan 0.000 0.451 85 E N 0.409 120.645 120.200 0.059 0.000 2.463 85 E HA -0.111 4.238 4.350 -0.000 0.000 0.201 85 E C 0.877 177.526 176.600 0.082 0.000 1.045 85 E CA 1.093 57.526 56.400 0.055 0.000 0.872 85 E CB -0.135 29.583 29.700 0.030 0.000 0.797 85 E HN 0.616 nan 8.360 nan 0.000 0.538 86 D N -0.276 120.197 120.400 0.122 0.000 2.354 86 D HA 0.035 4.675 4.640 -0.000 0.000 0.209 86 D C -0.057 176.399 176.300 0.261 0.000 1.015 86 D CA 0.235 54.369 54.000 0.224 0.000 0.867 86 D CB 0.120 41.080 40.800 0.267 0.000 0.933 86 D HN -0.068 nan 8.370 nan 0.000 0.520 87 S N 0.952 116.753 115.700 0.168 0.000 2.571 87 S HA 0.378 4.848 4.470 -0.000 0.000 0.297 87 S C 0.288 174.967 174.600 0.131 0.000 1.234 87 S CA -0.136 58.154 58.200 0.149 0.000 1.120 87 S CB 0.344 63.606 63.200 0.104 0.000 0.923 87 S HN 0.345 nan 8.310 nan 0.000 0.504 88 A N 3.574 126.497 122.820 0.170 0.000 2.515 88 A HA 0.676 4.995 4.320 -0.000 0.000 0.292 88 A C -0.543 177.067 177.584 0.043 0.000 1.065 88 A CA -0.985 51.073 52.037 0.035 0.000 0.641 88 A CB 0.658 19.579 19.000 -0.131 0.000 1.306 88 A HN 0.455 nan 8.150 nan 0.000 0.441 89 T N 1.315 115.822 114.554 -0.079 0.000 2.771 89 T HA 0.552 4.902 4.350 -0.000 0.000 0.291 89 T C -1.261 173.283 174.700 -0.260 0.000 0.954 89 T CA 0.579 62.607 62.100 -0.120 0.000 1.045 89 T CB -0.062 68.690 68.868 -0.194 0.000 0.917 89 T HN 0.323 nan 8.240 nan 0.000 0.484 90 Y N 2.321 122.530 120.300 -0.151 0.000 2.331 90 Y HA 0.455 5.005 4.550 -0.000 0.000 0.338 90 Y C -0.310 175.624 175.900 0.056 0.000 0.976 90 Y CA -1.060 57.061 58.100 0.036 0.000 1.137 90 Y CB 0.716 39.217 38.460 0.068 0.000 1.172 90 Y HN 0.582 nan 8.280 nan 0.000 0.478 91 Y N 1.846 122.428 120.300 0.470 0.000 2.420 91 Y HA 0.543 5.093 4.550 -0.000 0.000 0.334 91 Y C 0.319 176.313 175.900 0.157 0.000 1.094 91 Y CA -1.312 57.003 58.100 0.359 0.000 1.126 91 Y CB 1.200 39.922 38.460 0.437 0.000 1.217 91 Y HN 0.671 nan 8.280 nan 0.000 0.462 92 c N 0.665 119.219 118.600 -0.077 0.000 2.391 92 c HA 1.011 5.581 4.570 -0.000 0.000 0.339 92 c C -0.128 173.695 174.090 -0.445 0.000 1.205 92 c CA -0.822 55.084 56.329 -0.703 0.000 1.937 92 c CB 0.195 42.062 42.510 -1.071 0.000 2.341 92 c HN 1.005 nan 8.230 nan 0.000 0.516 93 A N 2.737 125.157 122.820 -0.666 0.000 2.486 93 A HA 0.780 5.099 4.320 -0.000 0.000 0.300 93 A C -0.542 176.623 177.584 -0.699 0.000 1.048 93 A CA -0.647 50.880 52.037 -0.849 0.000 0.696 93 A CB 1.031 19.067 19.000 -1.606 0.000 1.278 93 A HN 0.986 nan 8.150 nan 0.000 0.405 94 R N 1.910 122.098 120.500 -0.521 0.000 2.248 94 R HA 0.155 4.495 4.340 -0.000 0.000 0.337 94 R C -0.563 175.585 176.300 -0.253 0.000 1.085 94 R CA -0.248 55.625 56.100 -0.378 0.000 0.934 94 R CB 0.185 30.186 30.300 -0.497 0.000 1.034 94 R HN 0.891 nan 8.270 nan 0.000 0.465 95 D N 3.187 123.495 120.400 -0.153 0.000 2.376 95 D HA 0.083 4.723 4.640 -0.000 0.000 0.281 95 D C 0.680 177.082 176.300 0.171 0.000 1.215 95 D CA -0.342 53.697 54.000 0.065 0.000 1.062 95 D CB 0.494 41.350 40.800 0.093 0.000 1.124 95 D HN 0.536 nan 8.370 nan 0.000 0.550 96 I N -1.533 119.033 120.570 -0.007 0.000 2.886 96 I HA 0.283 4.453 4.170 -0.000 0.000 0.299 96 I C -0.201 175.818 176.117 -0.163 0.000 1.044 96 I CA -0.426 60.798 61.300 -0.126 0.000 1.310 96 I CB 1.317 39.103 38.000 -0.355 0.000 1.441 96 I HN 0.157 nan 8.210 nan 0.000 0.578 97 S N 2.509 118.058 115.700 -0.251 0.000 2.539 97 S HA 0.513 4.982 4.470 -0.000 0.000 0.235 97 S C -2.295 172.158 174.600 -0.244 0.000 1.326 97 S CA -1.003 56.972 58.200 -0.375 0.000 1.183 97 S CB 1.233 63.875 63.200 -0.929 0.000 1.073 97 S HN 0.624 nan 8.310 nan 0.000 0.480 98 P HA 0.200 nan 4.420 nan 0.000 0.245 98 P C 0.903 178.146 177.300 -0.095 0.000 1.203 98 P CA 0.229 63.248 63.100 -0.134 0.000 0.792 98 P CB 0.203 31.825 31.700 -0.130 0.000 0.997 99 S N -1.213 114.431 115.700 -0.094 0.000 2.548 99 S HA 0.200 4.670 4.470 -0.000 0.000 0.215 99 S C 0.366 174.918 174.600 -0.080 0.000 0.976 99 S CA -0.064 58.090 58.200 -0.077 0.000 0.908 99 S CB -0.462 62.693 63.200 -0.076 0.000 0.781 99 S HN 0.139 nan 8.310 nan 0.000 0.519 100 F N 1.367 121.306 119.950 -0.019 0.000 2.313 100 F HA 0.420 4.947 4.527 -0.000 0.000 0.369 100 F C 1.321 177.098 175.800 -0.039 0.000 1.109 100 F CA -1.128 56.796 58.000 -0.127 0.000 1.132 100 F CB 0.876 39.637 39.000 -0.397 0.000 1.291 100 F HN 0.115 nan 8.300 nan 0.000 0.496 101 A N 3.738 126.595 122.820 0.062 0.000 1.929 101 A HA -0.020 4.299 4.320 -0.000 0.000 0.216 101 A C -0.191 177.137 177.584 -0.427 0.000 1.176 101 A CA 1.163 53.088 52.037 -0.187 0.000 0.628 101 A CB -0.180 18.698 19.000 -0.204 0.000 0.816 101 A HN 0.669 nan 8.150 nan 0.000 0.444 102 Y N -2.666 117.619 120.300 -0.024 0.000 2.421 102 Y HA 0.494 5.044 4.550 -0.000 0.000 0.339 102 Y C -1.022 174.857 175.900 -0.034 0.000 0.996 102 Y CA -1.059 57.052 58.100 0.019 0.000 1.046 102 Y CB 1.218 39.596 38.460 -0.137 0.000 1.226 102 Y HN 0.269 nan 8.280 nan 0.000 0.445 103 W N 1.088 122.431 121.300 0.070 0.000 2.706 103 W HA 0.726 5.386 4.660 -0.001 0.000 0.346 103 W C 0.437 177.011 176.519 0.091 0.000 1.071 103 W CA -1.281 56.089 57.345 0.041 0.000 1.206 103 W CB 1.246 30.696 29.460 -0.016 0.000 1.413 103 W HN 0.693 nan 8.180 nan 0.000 0.542 104 G N 1.082 110.082 108.800 0.332 0.000 2.651 104 G HA2 0.194 4.154 3.960 -0.000 0.000 0.260 104 G HA3 0.194 4.154 3.960 -0.000 0.000 0.260 104 G C 0.696 175.809 174.900 0.354 0.000 1.216 104 G CA -0.342 44.915 45.100 0.262 0.000 0.913 104 G HN 0.533 nan 8.290 nan 0.000 0.535 105 Q N -0.149 119.791 119.800 0.234 0.000 2.378 105 Q HA 0.217 4.557 4.340 -0.000 0.000 0.205 105 Q C 0.846 176.964 176.000 0.198 0.000 0.954 105 Q CA 1.163 57.094 55.803 0.213 0.000 0.901 105 Q CB -0.381 28.429 28.738 0.120 0.000 0.981 105 Q HN 1.864 nan 8.270 nan 0.000 0.483 106 G N 0.128 109.002 108.800 0.123 0.000 2.712 106 G HA2 -0.139 3.820 3.960 -0.000 0.000 0.686 106 G HA3 -0.139 3.820 3.960 -0.000 0.000 0.686 106 G C -1.123 173.739 174.900 -0.064 0.000 1.181 106 G CA -0.151 44.859 45.100 -0.150 0.000 0.762 106 G HN 0.338 nan 8.290 nan 0.000 0.641 107 T N 0.828 115.353 114.554 -0.048 0.000 2.881 107 T HA 0.549 4.899 4.350 -0.000 0.000 0.291 107 T C -0.261 174.446 174.700 0.010 0.000 0.990 107 T CA -0.425 61.671 62.100 -0.007 0.000 0.976 107 T CB 1.042 69.924 68.868 0.023 0.000 0.970 107 T HN 1.445 nan 8.240 nan 0.000 0.438 108 L N 6.851 128.063 121.223 -0.018 0.000 2.319 108 L HA 0.646 4.986 4.340 -0.000 0.000 0.280 108 L C -0.793 176.084 176.870 0.011 0.000 1.099 108 L CA 0.131 54.973 54.840 0.003 0.000 0.828 108 L CB 0.716 42.751 42.059 -0.041 0.000 1.150 108 L HN 0.460 nan 8.230 nan 0.000 0.442 109 V N 3.935 123.899 119.914 0.083 0.000 2.459 109 V HA 0.589 4.708 4.120 -0.000 0.000 0.295 109 V C 0.072 176.203 176.094 0.062 0.000 1.029 109 V CA -0.342 61.978 62.300 0.034 0.000 0.874 109 V CB 1.734 33.536 31.823 -0.035 0.000 0.985 109 V HN 0.875 nan 8.190 nan 0.000 0.438 110 T N 1.823 116.388 114.554 0.019 0.000 2.841 110 T HA 0.650 5.000 4.350 -0.000 0.000 0.285 110 T C -0.817 173.921 174.700 0.063 0.000 0.991 110 T CA -0.633 61.488 62.100 0.035 0.000 0.966 110 T CB 1.502 70.350 68.868 -0.033 0.000 0.962 110 T HN 0.276 nan 8.240 nan 0.000 0.438 111 V N 3.888 123.855 119.914 0.087 0.000 2.320 111 V HA 0.668 4.788 4.120 -0.000 0.000 0.265 111 V C 0.426 176.585 176.094 0.110 0.000 1.048 111 V CA -0.376 61.975 62.300 0.086 0.000 0.865 111 V CB 0.050 31.919 31.823 0.077 0.000 1.043 111 V HN 1.106 nan 8.190 nan 0.000 0.474 112 S N 3.674 119.452 115.700 0.130 0.000 2.607 112 S HA 0.767 5.236 4.470 -0.000 0.000 0.273 112 S C 0.573 175.225 174.600 0.087 0.000 1.148 112 S CA 0.201 58.484 58.200 0.140 0.000 0.833 112 S CB 2.229 65.601 63.200 0.287 0.000 1.130 112 S HN 0.778 nan 8.310 nan 0.000 0.470 113 A N 1.247 124.085 122.820 0.030 0.000 2.267 113 A HA 0.720 5.040 4.320 -0.000 0.000 0.213 113 A C 1.239 178.798 177.584 -0.042 0.000 1.192 113 A CA 0.675 52.710 52.037 -0.003 0.000 0.851 113 A CB -0.918 18.070 19.000 -0.019 0.000 0.881 113 A HN 1.252 nan 8.150 nan 0.000 0.494 114 A N -0.248 122.511 122.820 -0.101 0.000 2.227 114 A HA 0.484 4.803 4.320 -0.000 0.000 0.279 114 A C 0.509 178.013 177.584 -0.134 0.000 1.367 114 A CA 0.619 52.499 52.037 -0.262 0.000 0.824 114 A CB -0.379 18.187 19.000 -0.723 0.000 1.214 114 A HN 0.250 nan 8.150 nan 0.000 0.514 115 T N 0.441 114.875 114.554 -0.199 0.000 2.807 115 T HA 0.457 4.807 4.350 -0.000 0.000 0.279 115 T C -0.295 174.502 174.700 0.162 0.000 0.993 115 T CA -0.103 61.994 62.100 -0.004 0.000 0.970 115 T CB 1.107 69.971 68.868 -0.005 0.000 0.950 115 T HN 0.535 nan 8.240 nan 0.000 0.441 116 T N 3.492 118.180 114.554 0.224 0.000 2.761 116 T HA 0.335 4.685 4.350 -0.000 0.000 0.287 116 T C 0.339 175.208 174.700 0.281 0.000 0.931 116 T CA 0.280 62.563 62.100 0.305 0.000 1.164 116 T CB -0.020 68.980 68.868 0.220 0.000 0.876 116 T HN 0.661 nan 8.240 nan 0.000 0.534 117 T N 2.247 117.013 114.554 0.353 0.000 2.949 117 T HA 0.642 4.992 4.350 -0.000 0.000 0.300 117 T C -0.026 174.788 174.700 0.190 0.000 0.988 117 T CA -0.775 61.493 62.100 0.280 0.000 0.993 117 T CB 0.794 69.879 68.868 0.362 0.000 0.984 117 T HN 0.648 nan 8.240 nan 0.000 0.442 118 A N 6.538 129.430 122.820 0.120 0.000 2.425 118 A HA 0.663 4.982 4.320 -0.000 0.000 0.242 118 A C -2.157 175.400 177.584 -0.045 0.000 1.077 118 A CA -1.089 50.944 52.037 -0.006 0.000 0.781 118 A CB -0.219 18.829 19.000 0.080 0.000 1.020 118 A HN 0.756 nan 8.150 nan 0.000 0.494 119 P HA 0.287 nan 4.420 nan 0.000 0.281 119 P C -0.690 176.546 177.300 -0.108 0.000 1.249 119 P CA -0.292 62.786 63.100 -0.036 0.000 0.810 119 P CB 1.244 32.880 31.700 -0.107 0.000 1.008 120 S N 0.551 116.155 115.700 -0.158 0.000 2.508 120 S HA 0.404 4.874 4.470 -0.000 0.000 0.284 120 S C -0.093 174.196 174.600 -0.518 0.000 1.192 120 S CA -0.609 57.391 58.200 -0.333 0.000 1.070 120 S CB 0.841 63.817 63.200 -0.374 0.000 1.004 120 S HN 0.215 nan 8.310 nan 0.000 0.493 121 V N 4.313 123.914 119.914 -0.521 0.000 2.357 121 V HA 0.410 4.530 4.120 -0.000 0.000 0.284 121 V C -1.383 174.456 176.094 -0.425 0.000 1.018 121 V CA -0.664 61.387 62.300 -0.415 0.000 0.841 121 V CB 0.293 31.975 31.823 -0.235 0.000 0.991 121 V HN 0.769 nan 8.190 nan 0.000 0.437 122 Y N 6.154 126.450 120.300 -0.007 0.000 2.409 122 Y HA 0.587 5.136 4.550 -0.001 0.000 0.339 122 Y C -2.080 173.827 175.900 0.012 0.000 1.033 122 Y CA -3.356 54.747 58.100 0.004 0.000 1.094 122 Y CB 1.439 39.905 38.460 0.010 0.000 1.210 122 Y HN 0.406 nan 8.280 nan 0.000 0.456 123 P HA 0.234 nan 4.420 nan 0.000 0.274 123 P C -0.975 176.398 177.300 0.121 0.000 1.231 123 P CA -0.138 63.039 63.100 0.128 0.000 0.790 123 P CB 1.443 33.218 31.700 0.125 0.000 0.951 124 L N 2.366 123.649 121.223 0.099 0.000 2.342 124 L HA 0.488 4.828 4.340 -0.000 0.000 0.276 124 L C 0.203 177.084 176.870 0.018 0.000 0.997 124 L CA -0.959 53.920 54.840 0.065 0.000 0.838 124 L CB 1.782 43.880 42.059 0.065 0.000 1.224 124 L HN 0.210 nan 8.230 nan 0.000 0.416 125 V N 1.215 121.146 119.914 0.028 0.000 2.962 125 V HA 0.725 4.845 4.120 -0.000 0.000 0.313 125 V C -2.534 173.583 176.094 0.039 0.000 1.099 125 V CA -2.197 60.112 62.300 0.016 0.000 0.971 125 V CB 1.511 33.406 31.823 0.120 0.000 1.028 125 V HN 0.488 nan 8.190 nan 0.000 0.430 126 P HA 0.341 nan 4.420 nan 0.000 0.269 126 P C 0.609 177.954 177.300 0.074 0.000 1.215 126 P CA 0.615 63.747 63.100 0.054 0.000 0.780 126 P CB 0.314 32.057 31.700 0.072 0.000 0.898 134 S N -1.361 114.351 115.700 0.020 0.000 2.501 134 S HA 0.390 4.860 4.470 -0.000 0.000 0.220 134 S C 1.071 175.684 174.600 0.021 0.000 0.997 134 S CA 1.251 59.463 58.200 0.019 0.000 0.919 134 S CB -0.247 62.960 63.200 0.012 0.000 0.778 134 S HN 1.943 nan 8.310 nan 0.000 0.523 135 S N -0.370 115.340 115.700 0.017 0.000 2.618 135 S HA 0.774 5.243 4.470 -0.000 0.000 0.277 135 S C -1.212 173.393 174.600 0.008 0.000 1.138 135 S CA -0.542 57.664 58.200 0.010 0.000 0.844 135 S CB 1.790 64.982 63.200 -0.013 0.000 1.127 135 S HN 0.723 nan 8.310 nan 0.000 0.474 136 V N 1.047 120.954 119.914 -0.010 0.000 2.808 136 V HA 0.699 4.819 4.120 -0.000 0.000 0.308 136 V C -0.997 175.016 176.094 -0.134 0.000 1.099 136 V CA -0.126 62.153 62.300 -0.036 0.000 0.920 136 V CB 2.120 33.966 31.823 0.038 0.000 1.014 136 V HN 1.112 nan 8.190 nan 0.000 0.425 137 T N 8.237 122.705 114.554 -0.143 0.000 2.733 137 T HA 0.614 4.964 4.350 -0.000 0.000 0.294 137 T C -0.144 174.408 174.700 -0.247 0.000 0.956 137 T CA 0.002 61.989 62.100 -0.189 0.000 0.987 137 T CB 0.485 69.278 68.868 -0.125 0.000 0.920 137 T HN 0.543 nan 8.240 nan 0.000 0.470 138 L N 2.077 123.091 121.223 -0.348 0.000 2.341 138 L HA 0.999 5.339 4.340 -0.000 0.000 0.267 138 L C 0.773 177.525 176.870 -0.197 0.000 1.022 138 L CA -1.018 53.621 54.840 -0.335 0.000 0.844 138 L CB 1.581 43.335 42.059 -0.509 0.000 1.436 138 L HN 0.790 nan 8.230 nan 0.000 0.483 139 G N -1.143 107.691 108.800 0.056 0.000 2.325 139 G HA2 0.357 4.317 3.960 -0.000 0.000 0.297 139 G HA3 0.357 4.317 3.960 -0.000 0.000 0.297 139 G C -2.261 172.844 174.900 0.343 0.000 1.448 139 G CA -0.542 44.754 45.100 0.326 0.000 0.838 139 G HN 0.569 nan 8.290 nan 0.000 0.579 140 c N 0.273 119.049 118.600 0.293 0.000 2.345 140 c HA 0.672 5.242 4.570 -0.000 0.000 0.323 140 c C 0.106 174.243 174.090 0.078 0.000 1.276 140 c CA -0.598 55.782 56.329 0.086 0.000 1.543 140 c CB 0.358 42.795 42.510 -0.121 0.000 2.211 140 c HN 0.809 nan 8.230 nan 0.000 0.493 141 L N 5.474 126.750 121.223 0.090 0.000 2.260 141 L HA 0.641 4.981 4.340 -0.000 0.000 0.289 141 L C -0.507 176.399 176.870 0.060 0.000 1.057 141 L CA 0.434 55.338 54.840 0.107 0.000 0.811 141 L CB 0.743 42.901 42.059 0.165 0.000 1.184 141 L HN 0.522 nan 8.230 nan 0.000 0.429 142 V N 6.204 126.159 119.914 0.067 0.000 2.334 142 V HA 0.542 4.662 4.120 -0.000 0.000 0.281 142 V C 0.025 176.217 176.094 0.164 0.000 1.016 142 V CA -0.695 61.638 62.300 0.055 0.000 0.832 142 V CB 0.980 32.832 31.823 0.048 0.000 0.999 142 V HN 0.770 nan 8.190 nan 0.000 0.439 143 K N 2.270 122.730 120.400 0.100 0.000 2.395 143 K HA 0.728 5.048 4.320 -0.000 0.000 0.245 143 K C 0.701 177.341 176.600 0.066 0.000 1.017 143 K CA -0.555 55.793 56.287 0.102 0.000 0.852 143 K CB 2.052 34.605 32.500 0.088 0.000 1.311 143 K HN 0.865 nan 8.250 nan 0.000 0.452 144 G N 1.371 110.155 108.800 -0.027 0.000 2.295 144 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.287 144 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.287 144 G C -0.586 174.374 174.900 0.099 0.000 1.055 144 G CA 1.085 46.076 45.100 -0.182 0.000 0.922 144 G HN 0.573 nan 8.290 nan 0.000 0.503 145 Y N -2.413 118.029 120.300 0.237 0.000 2.562 145 Y HA 0.881 5.430 4.550 -0.001 0.000 0.343 145 Y C -0.542 175.615 175.900 0.429 0.000 1.025 145 Y CA -2.831 55.366 58.100 0.161 0.000 1.082 145 Y CB 1.654 39.996 38.460 -0.197 0.000 1.264 145 Y HN 0.475 nan 8.280 nan 0.000 0.478 146 F N 2.271 122.428 119.950 0.344 0.000 2.680 146 F HA 0.552 5.079 4.527 -0.001 0.000 0.315 146 F C -2.993 173.065 175.800 0.430 0.000 1.099 146 F CA -1.849 56.366 58.000 0.359 0.000 1.033 146 F CB 1.973 41.032 39.000 0.097 0.000 1.285 146 F HN 0.401 nan 8.300 nan 0.000 0.457 147 P HA 0.276 nan 4.420 nan 0.000 0.333 147 P C -0.945 176.335 177.300 -0.034 0.000 1.315 147 P CA -0.220 62.421 63.100 -0.765 0.000 0.746 147 P CB 0.597 31.878 31.700 -0.698 0.000 1.575 148 E N 0.154 120.204 120.200 -0.249 0.000 2.371 148 E HA 0.230 4.579 4.350 -0.000 0.000 0.257 148 E C -1.936 174.618 176.600 -0.077 0.000 1.134 148 E CA -1.258 55.059 56.400 -0.139 0.000 0.919 148 E CB -0.419 29.049 29.700 -0.387 0.000 1.025 148 E HN 0.428 nan 8.360 nan 0.000 0.438 149 P HA 0.315 nan 4.420 nan 0.000 0.321 149 P C -1.197 176.061 177.300 -0.070 0.000 1.277 149 P CA -0.569 62.501 63.100 -0.049 0.000 0.839 149 P CB 1.256 32.911 31.700 -0.075 0.000 1.352 150 V N -4.011 115.807 119.914 -0.160 0.000 2.962 150 V HA 0.872 4.992 4.120 -0.000 0.000 0.313 150 V C -0.499 175.511 176.094 -0.140 0.000 1.099 150 V CA -0.730 61.430 62.300 -0.234 0.000 0.971 150 V CB 1.173 32.680 31.823 -0.527 0.000 1.028 150 V HN 0.809 nan 8.190 nan 0.000 0.430 151 T N 0.168 114.647 114.554 -0.125 0.000 2.863 151 T HA 0.820 5.169 4.350 -0.000 0.000 0.285 151 T C -0.747 173.884 174.700 -0.115 0.000 1.009 151 T CA -0.700 61.347 62.100 -0.089 0.000 0.989 151 T CB 1.579 70.409 68.868 -0.064 0.000 1.004 151 T HN 1.020 nan 8.240 nan 0.000 0.455 152 V N 3.329 123.187 119.914 -0.094 0.000 2.448 152 V HA 0.563 4.683 4.120 -0.000 0.000 0.295 152 V C -0.006 176.011 176.094 -0.128 0.000 1.025 152 V CA -0.843 61.364 62.300 -0.154 0.000 0.859 152 V CB 1.471 33.219 31.823 -0.124 0.000 0.988 152 V HN 0.932 nan 8.190 nan 0.000 0.431 153 K N 2.697 122.953 120.400 -0.241 0.000 2.313 153 K HA 0.699 5.018 4.320 -0.000 0.000 0.235 153 K C -1.674 174.712 176.600 -0.357 0.000 1.035 153 K CA -0.693 55.505 56.287 -0.149 0.000 0.868 153 K CB 2.277 34.711 32.500 -0.110 0.000 1.232 153 K HN 0.545 nan 8.250 nan 0.000 0.459 154 W N 0.377 121.627 121.300 -0.084 0.000 2.998 154 W HA 0.265 4.925 4.660 -0.000 0.000 0.335 154 W C -0.339 176.153 176.519 -0.044 0.000 1.110 154 W CA -0.409 56.886 57.345 -0.083 0.000 1.230 154 W CB 1.251 30.680 29.460 -0.053 0.000 1.405 154 W HN 0.603 nan 8.180 nan 0.000 0.493 155 N N 2.479 121.279 118.700 0.167 0.000 2.696 155 N HA -0.298 4.441 4.740 -0.000 0.000 0.249 155 N C -0.574 175.153 175.510 0.362 0.000 1.090 155 N CA 1.740 54.943 53.050 0.256 0.000 0.716 155 N CB -1.866 36.777 38.487 0.260 0.000 1.020 155 N HN 0.714 nan 8.380 nan 0.000 0.548 156 Y N -3.415 116.913 120.300 0.047 0.000 4.272 156 Y HA -0.208 4.342 4.550 -0.001 0.000 0.232 156 Y C 1.591 177.513 175.900 0.038 0.000 1.149 156 Y CA 1.669 59.782 58.100 0.023 0.000 1.961 156 Y CB -1.641 36.830 38.460 0.017 0.000 1.611 156 Y HN 0.477 nan 8.280 nan 0.000 0.682 157 G N -2.090 106.801 108.800 0.152 0.000 2.238 157 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.217 157 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.217 157 G C 1.144 176.117 174.900 0.122 0.000 0.996 157 G CA 0.535 45.709 45.100 0.123 0.000 0.632 157 G HN 1.327 nan 8.290 nan 0.000 0.503 158 A N -0.203 122.703 122.820 0.144 0.000 1.930 158 A HA 0.446 4.766 4.320 -0.000 0.000 0.217 158 A C 1.352 178.997 177.584 0.102 0.000 1.175 158 A CA 1.443 53.549 52.037 0.115 0.000 0.627 158 A CB -0.051 19.023 19.000 0.123 0.000 0.815 158 A HN 1.018 nan 8.150 nan 0.000 0.443 159 L N 1.304 122.605 121.223 0.130 0.000 2.255 159 L HA 0.284 4.624 4.340 -0.000 0.000 0.289 159 L C 0.498 177.421 176.870 0.089 0.000 1.046 159 L CA 0.089 54.987 54.840 0.096 0.000 0.816 159 L CB 1.343 43.469 42.059 0.112 0.000 1.197 159 L HN 0.389 nan 8.230 nan 0.000 0.427 160 S N -0.231 115.494 115.700 0.041 0.000 2.728 160 S HA 0.216 4.686 4.470 -0.000 0.000 0.257 160 S C 0.387 174.985 174.600 -0.002 0.000 1.060 160 S CA -0.437 57.786 58.200 0.037 0.000 1.126 160 S CB 0.600 63.828 63.200 0.046 0.000 1.099 160 S HN 0.446 nan 8.310 nan 0.000 0.617 161 S N 1.185 116.869 115.700 -0.027 0.000 2.489 161 S HA 0.656 5.125 4.470 -0.000 0.000 0.291 161 S C 0.976 175.524 174.600 -0.086 0.000 1.151 161 S CA 0.064 58.239 58.200 -0.043 0.000 1.082 161 S CB 1.188 64.371 63.200 -0.029 0.000 1.019 161 S HN 1.048 nan 8.310 nan 0.000 0.492 162 G N 1.395 110.145 108.800 -0.084 0.000 2.157 162 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.248 162 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.248 162 G C 0.003 174.811 174.900 -0.153 0.000 0.979 162 G CA -0.108 44.923 45.100 -0.115 0.000 0.650 162 G HN 0.701 nan 8.290 nan 0.000 0.529 163 V N 2.077 121.913 119.914 -0.129 0.000 2.488 163 V HA 0.601 4.721 4.120 -0.000 0.000 0.277 163 V C 0.389 176.458 176.094 -0.043 0.000 1.046 163 V CA -0.347 61.879 62.300 -0.122 0.000 0.986 163 V CB 1.299 33.096 31.823 -0.044 0.000 0.989 163 V HN 0.292 nan 8.190 nan 0.000 0.475 164 R N 3.014 123.497 120.500 -0.029 0.000 2.422 164 R HA 0.423 4.762 4.340 -0.000 0.000 0.307 164 R C -0.622 175.707 176.300 0.049 0.000 1.004 164 R CA -0.400 55.703 56.100 0.006 0.000 0.882 164 R CB 1.670 31.962 30.300 -0.013 0.000 1.164 164 R HN 0.653 nan 8.270 nan 0.000 0.489 165 T N 2.723 117.313 114.554 0.061 0.000 2.743 165 T HA 0.249 4.598 4.350 -0.000 0.000 0.292 165 T C 0.802 175.536 174.700 0.057 0.000 0.972 165 T CA -0.609 61.535 62.100 0.075 0.000 0.967 165 T CB 1.222 70.135 68.868 0.075 0.000 0.926 165 T HN 0.352 nan 8.240 nan 0.000 0.459 166 V N 2.145 122.096 119.914 0.061 0.000 2.834 166 V HA 0.613 4.733 4.120 -0.000 0.000 0.301 166 V C 0.808 176.939 176.094 0.063 0.000 1.066 166 V CA -1.085 61.248 62.300 0.056 0.000 1.052 166 V CB 0.727 32.584 31.823 0.057 0.000 1.021 166 V HN 0.950 nan 8.190 nan 0.000 0.480 167 S N 3.090 118.825 115.700 0.057 0.000 2.572 167 S HA 0.253 4.723 4.470 -0.000 0.000 0.267 167 S C 0.464 175.115 174.600 0.086 0.000 1.361 167 S CA 0.040 58.277 58.200 0.061 0.000 1.009 167 S CB 0.287 63.519 63.200 0.054 0.000 0.888 167 S HN 1.934 nan 8.310 nan 0.000 0.553 168 S N 0.106 115.863 115.700 0.095 0.000 2.617 168 S HA 0.597 5.067 4.470 -0.000 0.000 0.269 168 S C 0.052 174.757 174.600 0.175 0.000 1.292 168 S CA -0.322 57.966 58.200 0.147 0.000 1.010 168 S CB 0.673 63.942 63.200 0.114 0.000 0.944 168 S HN 1.885 nan 8.310 nan 0.000 0.536 169 V N -0.167 119.875 119.914 0.212 0.000 2.789 169 V HA 0.796 4.916 4.120 -0.000 0.000 0.311 169 V C -1.018 175.176 176.094 0.167 0.000 1.073 169 V CA -1.119 61.285 62.300 0.173 0.000 0.921 169 V CB 1.427 33.310 31.823 0.099 0.000 1.009 169 V HN 0.902 nan 8.190 nan 0.000 0.426 170 L N 3.766 125.029 121.223 0.066 0.000 2.287 170 L HA 0.728 5.068 4.340 -0.000 0.000 0.287 170 L C -0.358 176.439 176.870 -0.122 0.000 1.022 170 L CA 0.349 55.077 54.840 -0.187 0.000 0.814 170 L CB 1.146 43.057 42.059 -0.246 0.000 1.217 170 L HN 1.040 nan 8.230 nan 0.000 0.420 171 Q N 2.942 122.662 119.800 -0.134 0.000 2.295 171 Q HA 0.350 4.690 4.340 -0.000 0.000 0.268 171 Q C -0.364 175.612 176.000 -0.041 0.000 1.010 171 Q CA -0.309 55.457 55.803 -0.062 0.000 0.856 171 Q CB 1.830 30.560 28.738 -0.014 0.000 1.349 171 Q HN 0.745 nan 8.270 nan 0.000 0.412 172 S N 2.090 117.763 115.700 -0.046 0.000 3.641 172 S HA -0.255 4.215 4.470 -0.000 0.000 0.346 172 S C 0.802 175.336 174.600 -0.110 0.000 1.074 172 S CA 1.305 59.492 58.200 -0.020 0.000 1.026 172 S CB -1.673 61.571 63.200 0.074 0.000 0.908 172 S HN 1.369 nan 8.310 nan 0.000 0.479 173 G N -1.167 107.471 108.800 -0.271 0.000 2.184 173 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.264 173 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.264 173 G C -0.086 174.363 174.900 -0.753 0.000 0.975 173 G CA 0.528 45.295 45.100 -0.556 0.000 0.642 173 G HN 0.680 nan 8.290 nan 0.000 0.536 174 F N -0.435 119.363 119.950 -0.253 0.000 2.522 174 F HA 0.776 5.302 4.527 -0.001 0.000 0.324 174 F C 0.396 175.982 175.800 -0.358 0.000 1.077 174 F CA -1.458 56.414 58.000 -0.214 0.000 0.944 174 F CB 1.167 40.087 39.000 -0.134 0.000 1.175 174 F HN 0.005 nan 8.300 nan 0.000 0.468 175 Y N 0.425 120.637 120.300 -0.148 0.000 2.458 175 Y HA 0.619 5.168 4.550 -0.001 0.000 0.322 175 Y C 0.158 175.772 175.900 -0.476 0.000 1.259 175 Y CA -0.630 57.223 58.100 -0.411 0.000 1.302 175 Y CB 1.855 39.885 38.460 -0.717 0.000 1.314 175 Y HN 0.528 nan 8.280 nan 0.000 0.509 176 S N 1.608 117.308 115.700 0.000 0.000 2.548 176 S HA 0.747 5.217 4.470 -0.000 0.000 0.278 176 S C -1.817 172.906 174.600 0.204 0.000 1.150 176 S CA -0.921 57.354 58.200 0.126 0.000 0.907 176 S CB 1.131 64.386 63.200 0.090 0.000 1.108 176 S HN 0.738 nan 8.310 nan 0.000 0.459 177 L N -0.994 120.375 121.223 0.244 0.000 2.469 177 L HA 1.024 5.364 4.340 -0.000 0.000 0.256 177 L C -0.781 176.168 176.870 0.133 0.000 1.006 177 L CA -0.776 54.167 54.840 0.173 0.000 0.832 177 L CB 1.640 43.803 42.059 0.173 0.000 1.421 177 L HN 0.898 nan 8.230 nan 0.000 0.410 178 S N -0.241 115.524 115.700 0.109 0.000 2.532 178 S HA 0.815 5.284 4.470 -0.000 0.000 0.299 178 S C -0.540 174.128 174.600 0.114 0.000 1.105 178 S CA -0.443 57.819 58.200 0.104 0.000 1.018 178 S CB 1.422 64.680 63.200 0.097 0.000 1.021 178 S HN 1.030 nan 8.310 nan 0.000 0.483 179 S N 2.565 118.357 115.700 0.153 0.000 2.454 179 S HA 0.779 5.248 4.470 -0.000 0.000 0.306 179 S C -1.098 173.697 174.600 0.325 0.000 1.100 179 S CA -0.634 57.704 58.200 0.230 0.000 1.087 179 S CB 0.050 63.419 63.200 0.280 0.000 1.019 179 S HN 0.624 nan 8.310 nan 0.000 0.480 180 L N 4.130 125.448 121.223 0.158 0.000 2.370 180 L HA 0.758 5.098 4.340 -0.000 0.000 0.266 180 L C -0.439 176.247 176.870 -0.307 0.000 1.002 180 L CA -0.677 54.146 54.840 -0.029 0.000 0.818 180 L CB 1.969 44.001 42.059 -0.045 0.000 1.325 180 L HN 0.510 nan 8.230 nan 0.000 0.418 181 V N 0.724 120.249 119.914 -0.649 0.000 2.823 181 V HA 0.730 4.850 4.120 -0.000 0.000 0.312 181 V C -0.748 175.056 176.094 -0.482 0.000 1.072 181 V CA -0.101 61.763 62.300 -0.727 0.000 0.937 181 V CB 2.586 33.622 31.823 -1.311 0.000 1.013 181 V HN 0.831 nan 8.190 nan 0.000 0.430 182 T N 5.377 119.733 114.554 -0.329 0.000 2.807 182 T HA 0.716 5.066 4.350 -0.000 0.000 0.279 182 T C -0.630 173.960 174.700 -0.182 0.000 0.993 182 T CA -0.364 61.601 62.100 -0.226 0.000 0.970 182 T CB 1.354 70.133 68.868 -0.149 0.000 0.950 182 T HN 0.972 nan 8.240 nan 0.000 0.441 183 V N 1.098 120.924 119.914 -0.146 0.000 3.130 183 V HA 0.787 4.907 4.120 -0.000 0.000 0.310 183 V C -3.080 172.999 176.094 -0.026 0.000 1.158 183 V CA -3.358 58.894 62.300 -0.081 0.000 1.029 183 V CB 1.538 33.319 31.823 -0.070 0.000 1.057 183 V HN 0.485 nan 8.190 nan 0.000 0.436 184 P HA 0.189 nan 4.420 nan 0.000 0.268 184 P C 0.964 178.301 177.300 0.061 0.000 1.205 184 P CA 0.347 63.462 63.100 0.024 0.000 0.771 184 P CB 0.804 32.519 31.700 0.024 0.000 0.858 185 S N 0.574 116.313 115.700 0.065 0.000 2.469 185 S HA -0.155 4.315 4.470 -0.000 0.000 0.238 185 S C 1.649 176.309 174.600 0.100 0.000 0.998 185 S CA 1.318 59.579 58.200 0.102 0.000 0.957 185 S CB -1.194 62.053 63.200 0.078 0.000 0.764 185 S HN 0.537 nan 8.310 nan 0.000 0.514 186 S N 0.981 116.723 115.700 0.070 0.000 2.461 186 S HA -0.028 4.442 4.470 -0.000 0.000 0.228 186 S C 1.614 176.257 174.600 0.071 0.000 1.005 186 S CA 0.898 59.131 58.200 0.054 0.000 0.942 186 S CB -1.046 62.176 63.200 0.036 0.000 0.776 186 S HN 0.524 nan 8.310 nan 0.000 0.514 187 T N -0.088 114.528 114.554 0.103 0.000 3.067 187 T HA 0.143 4.493 4.350 -0.000 0.000 0.261 187 T C -0.285 174.550 174.700 0.225 0.000 1.110 187 T CA 0.441 62.618 62.100 0.129 0.000 1.113 187 T CB -0.175 68.759 68.868 0.110 0.000 0.917 187 T HN 0.656 nan 8.240 nan 0.000 0.499 188 W N 1.153 122.458 121.300 0.008 0.000 3.138 188 W HA 0.436 5.095 4.660 -0.001 0.000 0.331 188 W C -2.722 173.805 176.519 0.013 0.000 1.166 188 W CA -2.119 55.235 57.345 0.015 0.000 1.212 188 W CB 1.729 31.197 29.460 0.012 0.000 1.399 188 W HN -0.224 nan 8.180 nan 0.000 0.514 189 P HA -0.029 nan 4.420 nan 0.000 0.255 189 P C 1.481 178.521 177.300 -0.434 0.000 1.248 189 P CA 1.155 63.531 63.100 -1.207 0.000 0.807 189 P CB 0.338 31.233 31.700 -1.341 0.000 1.150 190 S N -1.197 114.377 115.700 -0.209 0.000 2.380 190 S HA -0.221 4.249 4.470 -0.000 0.000 0.229 190 S C 1.096 175.674 174.600 -0.037 0.000 1.043 190 S CA 1.089 59.231 58.200 -0.097 0.000 1.038 190 S CB -0.926 62.247 63.200 -0.045 0.000 0.872 190 S HN 0.254 nan 8.310 nan 0.000 0.456 191 Q N 0.428 120.241 119.800 0.022 0.000 2.194 191 Q HA 0.480 4.820 4.340 -0.000 0.000 0.245 191 Q C -0.701 175.385 176.000 0.142 0.000 0.993 191 Q CA -0.620 55.230 55.803 0.078 0.000 0.930 191 Q CB 1.172 29.970 28.738 0.101 0.000 1.238 191 Q HN 0.188 nan 8.270 nan 0.000 0.486 192 T N 0.611 115.258 114.554 0.155 0.000 2.889 192 T HA 0.399 4.749 4.350 -0.000 0.000 0.291 192 T C -0.667 174.194 174.700 0.267 0.000 0.995 192 T CA -0.454 61.767 62.100 0.200 0.000 1.092 192 T CB 0.694 69.656 68.868 0.157 0.000 0.954 192 T HN 0.222 nan 8.240 nan 0.000 0.506 193 V N 4.358 124.465 119.914 0.321 0.000 2.488 193 V HA 0.487 4.607 4.120 -0.000 0.000 0.293 193 V C -0.510 175.755 176.094 0.285 0.000 1.027 193 V CA -0.682 61.809 62.300 0.317 0.000 0.862 193 V CB 1.247 33.241 31.823 0.285 0.000 1.008 193 V HN 0.786 nan 8.190 nan 0.000 0.428 194 I N 4.231 124.940 120.570 0.231 0.000 2.689 194 I HA 0.629 4.798 4.170 -0.000 0.000 0.299 194 I C -0.199 175.778 176.117 -0.233 0.000 1.059 194 I CA -0.626 60.687 61.300 0.022 0.000 1.055 194 I CB 2.341 40.331 38.000 -0.017 0.000 1.243 194 I HN 0.766 nan 8.210 nan 0.000 0.425 195 c N 2.217 120.467 118.600 -0.583 0.000 2.456 195 c HA 0.642 5.212 4.570 -0.000 0.000 0.325 195 c C -0.585 173.104 174.090 -0.668 0.000 1.217 195 c CA -0.784 54.921 56.329 -1.040 0.000 1.687 195 c CB 0.521 42.061 42.510 -1.617 0.000 2.270 195 c HN 0.756 nan 8.230 nan 0.000 0.499 196 N N 1.893 120.220 118.700 -0.621 0.000 2.621 196 N HA 0.485 5.225 4.740 -0.000 0.000 0.237 196 N C -0.675 174.638 175.510 -0.328 0.000 0.997 196 N CA -0.282 52.503 53.050 -0.441 0.000 0.918 196 N CB 1.578 39.801 38.487 -0.440 0.000 1.122 196 N HN 0.676 nan 8.380 nan 0.000 0.510 197 V N 1.235 120.981 119.914 -0.281 0.000 2.461 197 V HA 0.688 4.808 4.120 -0.000 0.000 0.275 197 V C 0.270 176.266 176.094 -0.164 0.000 1.047 197 V CA -0.625 61.539 62.300 -0.226 0.000 0.955 197 V CB 0.843 32.531 31.823 -0.224 0.000 0.988 197 V HN 0.667 nan 8.190 nan 0.000 0.471 198 A N 3.984 126.718 122.820 -0.144 0.000 2.343 198 A HA 0.613 4.933 4.320 -0.000 0.000 0.308 198 A C -0.564 176.978 177.584 -0.071 0.000 1.092 198 A CA -0.507 51.473 52.037 -0.095 0.000 0.751 198 A CB 0.751 19.699 19.000 -0.085 0.000 1.203 198 A HN 0.962 nan 8.150 nan 0.000 0.452 199 H N 4.974 123.951 119.070 -0.156 0.000 2.791 199 H HA 0.296 4.851 4.556 -0.001 0.000 0.272 199 H C -2.327 172.948 175.328 -0.088 0.000 1.188 199 H CA -1.822 54.130 56.048 -0.160 0.000 1.436 199 H CB 1.596 31.255 29.762 -0.170 0.000 1.467 199 H HN 0.369 nan 8.280 nan 0.000 0.500 200 P HA -0.114 nan 4.420 nan 0.000 0.218 200 P C 1.252 178.354 177.300 -0.330 0.000 1.148 200 P CA 1.373 64.323 63.100 -0.249 0.000 0.822 200 P CB 0.144 31.737 31.700 -0.178 0.000 0.784 201 A N -0.499 121.955 122.820 -0.611 0.000 2.248 201 A HA -0.020 4.300 4.320 -0.000 0.000 0.210 201 A C 1.720 179.159 177.584 -0.243 0.000 1.174 201 A CA 1.603 53.386 52.037 -0.424 0.000 0.750 201 A CB -0.934 17.828 19.000 -0.397 0.000 0.780 201 A HN 0.338 nan 8.150 nan 0.000 0.478 202 S N -2.319 113.245 115.700 -0.227 0.000 2.893 202 S HA 0.221 4.691 4.470 -0.000 0.000 0.258 202 S C 0.115 174.715 174.600 0.000 0.000 1.034 202 S CA 0.001 58.208 58.200 0.011 0.000 1.167 202 S CB 0.106 63.438 63.200 0.219 0.000 1.137 202 S HN 0.282 nan 8.310 nan 0.000 0.650 203 K N 1.084 121.450 120.400 -0.056 0.000 3.148 203 K HA -0.111 4.209 4.320 -0.000 0.000 0.267 203 K C -0.744 175.850 176.600 -0.009 0.000 0.996 203 K CA 0.922 57.188 56.287 -0.035 0.000 0.737 203 K CB -2.923 29.565 32.500 -0.021 0.000 1.308 203 K HN 0.580 nan 8.250 nan 0.000 0.470 204 T N 0.836 115.390 114.554 -0.000 0.000 2.841 204 T HA 0.394 4.744 4.350 -0.000 0.000 0.283 204 T C -0.441 174.255 174.700 -0.007 0.000 1.000 204 T CA -0.645 61.465 62.100 0.017 0.000 0.977 204 T CB 2.195 71.101 68.868 0.063 0.000 0.979 204 T HN 0.119 nan 8.240 nan 0.000 0.446 205 E N 2.915 123.105 120.200 -0.018 0.000 2.216 205 E HA 0.428 4.778 4.350 -0.000 0.000 0.260 205 E C -1.018 175.553 176.600 -0.048 0.000 0.880 205 E CA -0.471 55.905 56.400 -0.040 0.000 0.765 205 E CB 1.512 31.195 29.700 -0.028 0.000 1.174 205 E HN 0.463 nan 8.360 nan 0.000 0.417 206 L N 4.984 126.158 121.223 -0.082 0.000 2.325 206 L HA 0.611 4.951 4.340 -0.000 0.000 0.278 206 L C 0.150 176.943 176.870 -0.129 0.000 1.023 206 L CA -0.986 53.799 54.840 -0.092 0.000 0.811 206 L CB 1.348 43.341 42.059 -0.109 0.000 1.249 206 L HN 0.501 nan 8.230 nan 0.000 0.431 207 I N 0.479 120.986 120.570 -0.104 0.000 2.509 207 I HA 0.675 4.845 4.170 -0.000 0.000 0.293 207 I C -0.895 175.159 176.117 -0.105 0.000 1.020 207 I CA -0.756 60.463 61.300 -0.135 0.000 1.088 207 I CB 1.985 39.938 38.000 -0.079 0.000 1.267 207 I HN 0.463 nan 8.210 nan 0.000 0.430 208 K N 5.700 126.017 120.400 -0.139 0.000 2.545 208 K HA 0.430 4.749 4.320 -0.000 0.000 0.252 208 K C -1.025 175.549 176.600 -0.043 0.000 0.948 208 K CA -0.582 55.657 56.287 -0.080 0.000 0.827 208 K CB 1.475 33.916 32.500 -0.099 0.000 1.128 208 K HN 0.804 nan 8.250 nan 0.000 0.429 209 R N 4.865 125.383 120.500 0.030 0.000 2.390 209 R HA 0.309 4.649 4.340 -0.000 0.000 0.291 209 R C -0.412 175.975 176.300 0.145 0.000 1.070 209 R CA -0.470 55.687 56.100 0.095 0.000 1.014 209 R CB 0.526 30.892 30.300 0.110 0.000 1.007 209 R HN 0.547 nan 8.270 nan 0.000 0.466 210 I N 4.694 125.400 120.570 0.228 0.000 2.301 210 I HA 0.222 4.391 4.170 -0.000 0.000 0.292 210 I C 0.101 176.514 176.117 0.494 0.000 1.046 210 I CA 0.033 61.516 61.300 0.305 0.000 1.282 210 I CB 0.771 38.913 38.000 0.237 0.000 1.409 210 I HN 0.672 nan 8.210 nan 0.000 0.484 211 E N 7.159 127.585 120.200 0.378 0.000 2.235 211 E HA 0.545 4.895 4.350 -0.000 0.000 0.265 211 E C -2.219 174.583 176.600 0.336 0.000 0.940 211 E CA -1.668 54.910 56.400 0.297 0.000 0.819 211 E CB 1.476 31.264 29.700 0.147 0.000 1.206 211 E HN 0.259 nan 8.360 nan 0.000 0.409 212 P HA 0.122 nan 4.420 nan 0.000 0.272 212 P C -0.025 177.343 177.300 0.113 0.000 1.254 212 P CA -0.064 63.097 63.100 0.102 0.000 0.795 212 P CB 0.667 32.299 31.700 -0.112 0.000 1.022 213 R N 0.000 120.561 120.500 0.102 0.000 2.786 213 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 213 R CA 0.000 56.144 56.100 0.074 0.000 0.921 213 R CB 0.000 30.344 30.300 0.073 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535