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 3kse_1_A DATA FIRST_RESID 1 DATA SEQUENCE APRSVDWREK GYVTPVKNQG QcGSXWAFSA TGALEGQMFR KTGRLISLSE DATA SEQUENCE QNLVDcSGPQ GNEGcNGGLM DYAFQYVQDN GGLDSEESYP YEATEEScKY DATA SEQUENCE NPKYSVANDA GFVDIPKQEK ALMKAVATVG PISVAIDAGH ESFLFYKEGI DATA SEQUENCE YFEPDcSSED MDHGVLVVGY GFESTESDDN KYWLVKNSWG EEWGMGGYVK DATA SEQUENCE MAKDRRNHcG IASAASYPTV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.559 177.584 -0.042 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 1 A CB 0.000 18.976 19.000 -0.041 0.000 0.831 2 P HA -0.011 nan 4.420 nan 0.000 0.277 2 P C 0.341 177.658 177.300 0.029 0.000 1.237 2 P CA 0.496 63.642 63.100 0.077 0.000 0.819 2 P CB 0.192 31.947 31.700 0.091 0.000 0.841 3 R N -0.681 119.864 120.500 0.075 0.000 2.300 3 R HA 0.176 4.499 4.340 -0.028 0.000 0.199 3 R C 0.055 176.466 176.300 0.184 0.000 0.920 3 R CA 0.324 56.525 56.100 0.168 0.000 1.046 3 R CB 0.228 30.662 30.300 0.222 0.000 0.984 3 R HN 0.320 nan 8.270 nan 0.000 0.493 4 S N -0.077 115.596 115.700 -0.046 0.000 2.542 4 S HA 0.556 5.009 4.470 -0.028 0.000 0.293 4 S C -0.916 173.356 174.600 -0.547 0.000 1.089 4 S CA -0.716 57.302 58.200 -0.304 0.000 0.961 4 S CB 3.022 66.046 63.200 -0.294 0.000 1.062 4 S HN -0.176 nan 8.310 nan 0.000 0.483 5 V N 2.056 121.463 119.914 -0.846 0.000 2.686 5 V HA 0.588 4.692 4.120 -0.028 0.000 0.306 5 V C -1.459 174.235 176.094 -0.666 0.000 1.065 5 V CA -0.609 61.169 62.300 -0.869 0.000 0.894 5 V CB 2.127 33.276 31.823 -1.124 0.000 1.004 5 V HN 0.926 nan 8.190 nan 0.000 0.424 6 D N 2.671 122.699 120.400 -0.620 0.000 2.323 6 D HA 0.254 4.878 4.640 -0.028 0.000 0.242 6 D C 0.164 176.235 176.300 -0.382 0.000 1.347 6 D CA -0.451 53.322 54.000 -0.380 0.000 0.988 6 D CB 0.869 41.515 40.800 -0.255 0.000 1.314 6 D HN 0.469 nan 8.370 nan 0.000 0.564 7 W N 2.417 123.609 121.300 -0.179 0.000 2.468 7 W HA -0.022 4.619 4.660 -0.032 0.000 0.262 7 W C 2.122 178.559 176.519 -0.137 0.000 1.241 7 W CA 0.076 57.268 57.345 -0.255 0.000 1.232 7 W CB 0.139 29.421 29.460 -0.296 0.000 1.124 7 W HN 0.293 nan 8.180 nan 0.000 0.597 8 R N 0.411 120.959 120.500 0.080 0.000 2.127 8 R HA -0.173 4.151 4.340 -0.028 0.000 0.238 8 R C 1.613 177.911 176.300 -0.002 0.000 1.134 8 R CA 1.622 57.745 56.100 0.038 0.000 0.975 8 R CB -0.448 29.831 30.300 -0.036 0.000 0.865 8 R HN 0.336 nan 8.270 nan 0.000 0.447 9 E N 0.337 120.506 120.200 -0.051 0.000 2.347 9 E HA -0.115 4.218 4.350 -0.028 0.000 0.196 9 E C 1.122 177.722 176.600 -0.000 0.000 1.008 9 E CA 0.812 57.180 56.400 -0.053 0.000 0.852 9 E CB 0.214 29.849 29.700 -0.109 0.000 0.783 9 E HN 0.262 nan 8.360 nan 0.000 0.505 10 K N -0.764 119.670 120.400 0.056 0.000 2.358 10 K HA 0.147 4.451 4.320 -0.028 0.000 0.197 10 K C 0.653 177.353 176.600 0.167 0.000 1.025 10 K CA 0.427 56.823 56.287 0.182 0.000 1.104 10 K CB 1.280 33.962 32.500 0.303 0.000 0.855 10 K HN 0.169 nan 8.250 nan 0.000 0.531 11 G N 1.042 109.839 108.800 -0.004 0.000 2.132 11 G HA2 -0.275 3.668 3.960 -0.028 0.000 0.234 11 G HA3 -0.275 3.668 3.960 -0.028 0.000 0.234 11 G C 0.245 174.690 174.900 -0.758 0.000 0.989 11 G CA -0.132 44.793 45.100 -0.292 0.000 0.676 11 G HN 0.288 nan 8.290 nan 0.000 0.522 12 Y N -0.296 119.641 120.300 -0.605 0.000 2.544 12 Y HA 0.383 4.909 4.550 -0.039 0.000 0.286 12 Y C 1.453 177.228 175.900 -0.208 0.000 1.141 12 Y CA 0.474 58.260 58.100 -0.524 0.000 1.299 12 Y CB 0.637 39.001 38.460 -0.160 0.000 1.030 12 Y HN 0.223 nan 8.280 nan 0.000 0.543 13 V N 0.452 120.387 119.914 0.035 0.000 2.540 13 V HA 0.312 4.416 4.120 -0.028 0.000 0.302 13 V C 0.187 176.323 176.094 0.070 0.000 1.035 13 V CA -1.251 61.106 62.300 0.095 0.000 0.873 13 V CB 1.450 33.382 31.823 0.182 0.000 0.992 13 V HN 0.163 nan 8.190 nan 0.000 0.428 14 T N 3.207 117.808 114.554 0.077 0.000 2.828 14 T HA 0.484 4.817 4.350 -0.028 0.000 0.290 14 T C -2.411 172.349 174.700 0.101 0.000 1.019 14 T CA -1.504 60.641 62.100 0.075 0.000 1.031 14 T CB 0.890 69.799 68.868 0.068 0.000 1.001 14 T HN 0.457 nan 8.240 nan 0.000 0.531 15 P HA 0.202 nan 4.420 nan 0.000 0.270 15 P C -0.395 176.966 177.300 0.101 0.000 1.223 15 P CA -0.589 62.576 63.100 0.108 0.000 0.785 15 P CB 0.276 32.026 31.700 0.084 0.000 0.923 16 V N 2.509 122.488 119.914 0.108 0.000 2.673 16 V HA -0.011 4.092 4.120 -0.028 0.000 0.303 16 V C 0.848 176.961 176.094 0.032 0.000 1.046 16 V CA 0.770 63.098 62.300 0.047 0.000 1.126 16 V CB -0.172 31.680 31.823 0.048 0.000 0.934 16 V HN 0.498 nan 8.190 nan 0.000 0.487 17 K N 3.350 123.745 120.400 -0.008 0.000 2.393 17 K HA 0.500 4.804 4.320 -0.028 0.000 0.241 17 K C -0.435 176.048 176.600 -0.196 0.000 1.055 17 K CA -0.850 55.420 56.287 -0.028 0.000 0.951 17 K CB 1.209 33.782 32.500 0.121 0.000 1.285 17 K HN 0.678 nan 8.250 nan 0.000 0.500 18 N N 0.914 119.445 118.700 -0.281 0.000 2.533 18 N HA -0.013 4.711 4.740 -0.028 0.000 0.289 18 N C 0.305 175.540 175.510 -0.457 0.000 1.103 18 N CA -0.167 52.700 53.050 -0.306 0.000 0.877 18 N CB 1.028 39.466 38.487 -0.082 0.000 1.419 18 N HN 0.599 nan 8.380 nan 0.000 0.517 19 Q N 3.118 122.483 119.800 -0.725 0.000 2.369 19 Q HA 0.125 4.448 4.340 -0.028 0.000 0.206 19 Q C 1.069 177.095 176.000 0.045 0.000 0.963 19 Q CA 0.928 56.445 55.803 -0.477 0.000 0.894 19 Q CB 0.151 28.610 28.738 -0.466 0.000 0.965 19 Q HN 0.720 nan 8.270 nan 0.000 0.475 20 G N 1.618 110.378 108.800 -0.067 0.000 2.547 20 G HA2 -0.402 3.541 3.960 -0.028 0.000 0.271 20 G HA3 -0.402 3.541 3.960 -0.028 0.000 0.271 20 G C 0.185 175.022 174.900 -0.104 0.000 1.209 20 G CA 0.394 45.465 45.100 -0.049 0.000 0.959 20 G HN 0.470 nan 8.290 nan 0.000 0.563 21 Q N -0.704 119.055 119.800 -0.067 0.000 2.403 21 Q HA 0.264 4.588 4.340 -0.028 0.000 0.203 21 Q C 1.252 177.226 176.000 -0.044 0.000 0.932 21 Q CA 0.429 56.180 55.803 -0.086 0.000 0.945 21 Q CB 0.361 29.053 28.738 -0.077 0.000 1.045 21 Q HN 0.627 nan 8.270 nan 0.000 0.511 22 c N 0.261 118.868 118.600 0.012 0.000 2.388 22 c HA 0.580 5.134 4.570 -0.028 0.000 0.362 22 c C 1.405 175.545 174.090 0.084 0.000 1.266 22 c CA -0.671 55.694 56.329 0.060 0.000 2.028 22 c CB 0.260 42.834 42.510 0.106 0.000 2.440 22 c HN 0.550 nan 8.230 nan 0.000 0.547 23 G N 5.436 114.297 108.800 0.102 0.000 3.197 23 G HA2 0.396 4.339 3.960 -0.028 0.000 0.257 23 G HA3 0.396 4.339 3.960 -0.028 0.000 0.257 23 G C 0.387 175.436 174.900 0.250 0.000 0.835 23 G CA 0.417 45.606 45.100 0.148 0.000 2.001 23 G HN 1.094 nan 8.290 nan 0.000 0.625 27 A N 1.290 123.559 122.820 -0.919 0.000 1.929 27 A HA 0.097 4.400 4.320 -0.028 0.000 0.216 27 A C 1.717 178.950 177.584 -0.585 0.000 1.176 27 A CA 1.669 53.159 52.037 -0.912 0.000 0.628 27 A CB -1.168 16.970 19.000 -1.437 0.000 0.816 27 A HN 0.187 nan 8.150 nan 0.000 0.444 28 F N 0.043 119.751 119.950 -0.402 0.000 2.186 28 F HA -0.112 4.365 4.527 -0.085 0.000 0.299 28 F C 2.934 178.633 175.800 -0.170 0.000 1.090 28 F CA 1.473 59.313 58.000 -0.267 0.000 1.307 28 F CB -0.268 38.578 39.000 -0.257 0.000 1.019 28 F HN 0.280 nan 8.300 nan 0.000 0.489 29 S N -0.002 115.697 115.700 -0.002 0.000 2.368 29 S HA -0.146 4.308 4.470 -0.028 0.000 0.224 29 S C 2.279 176.901 174.600 0.036 0.000 1.029 29 S CA 1.104 59.300 58.200 -0.007 0.000 0.988 29 S CB -0.482 62.689 63.200 -0.048 0.000 0.838 29 S HN 0.274 nan 8.310 nan 0.000 0.462 30 A N 1.022 123.828 122.820 -0.023 0.000 1.873 30 A HA -0.051 4.253 4.320 -0.028 0.000 0.215 30 A C 2.488 180.172 177.584 0.167 0.000 1.186 30 A CA 2.286 54.352 52.037 0.047 0.000 0.616 30 A CB -1.660 17.208 19.000 -0.219 0.000 0.823 30 A HN 0.778 nan 8.150 nan 0.000 0.442 31 T N -2.613 111.939 114.554 -0.004 0.000 2.867 31 T HA 0.035 4.368 4.350 -0.028 0.000 0.268 31 T C 1.872 176.603 174.700 0.052 0.000 1.057 31 T CA 1.494 63.597 62.100 0.006 0.000 1.136 31 T CB -0.822 67.967 68.868 -0.132 0.000 0.874 31 T HN 0.408 nan 8.240 nan 0.000 0.466 32 G N 1.355 110.188 108.800 0.054 0.000 2.418 32 G HA2 0.048 3.992 3.960 -0.028 0.000 0.217 32 G HA3 0.048 3.992 3.960 -0.028 0.000 0.217 32 G C 1.895 176.854 174.900 0.099 0.000 1.158 32 G CA 0.780 45.924 45.100 0.075 0.000 0.771 32 G HN 0.730 nan 8.290 nan 0.000 0.545 33 A N 0.192 123.100 122.820 0.146 0.000 1.930 33 A HA 0.138 4.442 4.320 -0.028 0.000 0.217 33 A C 2.319 179.954 177.584 0.086 0.000 1.175 33 A CA 1.521 53.641 52.037 0.137 0.000 0.627 33 A CB -0.382 18.768 19.000 0.250 0.000 0.815 33 A HN 0.385 nan 8.150 nan 0.000 0.443 34 L N 0.206 121.509 121.223 0.133 0.000 2.093 34 L HA -0.097 4.227 4.340 -0.028 0.000 0.208 34 L C 2.106 179.011 176.870 0.058 0.000 1.085 34 L CA 2.167 57.057 54.840 0.082 0.000 0.755 34 L CB -0.704 41.443 42.059 0.145 0.000 0.904 34 L HN 0.516 nan 8.230 nan 0.000 0.435 35 E N -0.806 119.434 120.200 0.067 0.000 2.085 35 E HA -0.182 4.151 4.350 -0.028 0.000 0.194 35 E C 2.070 178.703 176.600 0.055 0.000 0.994 35 E CA 1.123 57.560 56.400 0.062 0.000 0.801 35 E CB -0.523 29.214 29.700 0.061 0.000 0.743 35 E HN 0.648 nan 8.360 nan 0.000 0.453 36 G N 0.573 109.403 108.800 0.049 0.000 2.408 36 G HA2 -0.238 3.705 3.960 -0.028 0.000 0.217 36 G HA3 -0.238 3.705 3.960 -0.028 0.000 0.217 36 G C 1.524 176.411 174.900 -0.022 0.000 1.150 36 G CA 0.294 45.420 45.100 0.044 0.000 0.776 36 G HN 0.059 nan 8.290 nan 0.000 0.542 37 Q N -0.149 119.638 119.800 -0.021 0.000 2.123 37 Q HA 0.077 4.401 4.340 -0.028 0.000 0.199 37 Q C 2.688 178.658 176.000 -0.049 0.000 0.966 37 Q CA 0.678 56.454 55.803 -0.044 0.000 0.845 37 Q CB -0.370 28.346 28.738 -0.036 0.000 0.907 37 Q HN 0.356 nan 8.270 nan 0.000 0.439 38 M N -0.610 118.977 119.600 -0.021 0.000 2.229 38 M HA -0.089 4.375 4.480 -0.028 0.000 0.264 38 M C 1.995 178.253 176.300 -0.070 0.000 1.063 38 M CA 0.870 56.154 55.300 -0.028 0.000 1.114 38 M CB -1.008 31.597 32.600 0.009 0.000 1.387 38 M HN 0.112 nan 8.290 nan 0.000 0.420 39 F N 1.267 121.087 119.950 -0.216 0.000 2.113 39 F HA -0.160 4.352 4.527 -0.025 0.000 0.297 39 F C 2.526 178.101 175.800 -0.375 0.000 1.103 39 F CA 1.649 59.460 58.000 -0.314 0.000 1.248 39 F CB -0.226 38.484 39.000 -0.484 0.000 0.999 39 F HN 0.020 nan 8.300 nan 0.000 0.475 40 R N 0.078 120.389 120.500 -0.316 0.000 2.105 40 R HA -0.148 4.176 4.340 -0.028 0.000 0.239 40 R C 1.792 177.966 176.300 -0.210 0.000 1.135 40 R CA 1.450 57.399 56.100 -0.252 0.000 0.967 40 R CB -0.171 30.070 30.300 -0.097 0.000 0.861 40 R HN 0.149 nan 8.270 nan 0.000 0.442 41 K N -0.670 119.625 120.400 -0.175 0.000 2.393 41 K HA 0.032 4.336 4.320 -0.028 0.000 0.193 41 K C 1.493 178.002 176.600 -0.152 0.000 1.026 41 K CA 1.102 57.313 56.287 -0.128 0.000 1.064 41 K CB 0.836 33.288 32.500 -0.080 0.000 0.833 41 K HN 0.348 nan 8.250 nan 0.000 0.521 42 T N -5.311 109.104 114.554 -0.231 0.000 3.046 42 T HA 0.204 4.538 4.350 -0.028 0.000 0.270 42 T C 1.295 175.803 174.700 -0.321 0.000 0.920 42 T CA 0.611 62.584 62.100 -0.211 0.000 0.874 42 T CB 0.523 69.305 68.868 -0.142 0.000 1.214 42 T HN 0.156 nan 8.240 nan 0.000 0.536 43 G N 1.950 110.388 108.800 -0.602 0.000 2.175 43 G HA2 -0.305 3.639 3.960 -0.028 0.000 0.265 43 G HA3 -0.305 3.639 3.960 -0.028 0.000 0.265 43 G C 0.018 174.516 174.900 -0.669 0.000 0.979 43 G CA 0.495 45.090 45.100 -0.842 0.000 0.663 43 G HN 0.899 nan 8.290 nan 0.000 0.533 44 R N -0.612 119.639 120.500 -0.415 0.000 2.534 44 R HA 0.672 4.995 4.340 -0.028 0.000 0.301 44 R C -0.902 175.502 176.300 0.173 0.000 0.961 44 R CA -1.079 54.989 56.100 -0.053 0.000 0.871 44 R CB 0.925 31.207 30.300 -0.030 0.000 1.170 44 R HN 0.233 nan 8.270 nan 0.000 0.446 45 L N 6.530 127.948 121.223 0.325 0.000 2.257 45 L HA 0.487 4.811 4.340 -0.028 0.000 0.290 45 L C -1.210 175.738 176.870 0.130 0.000 1.044 45 L CA 0.012 55.008 54.840 0.260 0.000 0.810 45 L CB 0.922 43.096 42.059 0.190 0.000 1.193 45 L HN 0.589 nan 8.230 nan 0.000 0.425 46 I N 3.741 124.371 120.570 0.100 0.000 2.466 46 I HA 0.276 4.429 4.170 -0.028 0.000 0.289 46 I C 0.030 176.184 176.117 0.063 0.000 1.026 46 I CA -0.671 60.672 61.300 0.072 0.000 1.078 46 I CB 2.035 40.075 38.000 0.065 0.000 1.249 46 I HN 0.564 nan 8.210 nan 0.000 0.429 47 S N 6.844 122.576 115.700 0.054 0.000 2.516 47 S HA 0.439 4.892 4.470 -0.028 0.000 0.282 47 S C -0.307 174.313 174.600 0.033 0.000 1.286 47 S CA -0.296 57.928 58.200 0.041 0.000 1.066 47 S CB 0.141 63.366 63.200 0.041 0.000 0.884 47 S HN 0.406 nan 8.310 nan 0.000 0.491 48 L N 3.527 124.757 121.223 0.012 0.000 2.387 48 L HA 0.474 4.798 4.340 -0.028 0.000 0.266 48 L C 0.690 177.525 176.870 -0.058 0.000 1.059 48 L CA -0.813 54.029 54.840 0.004 0.000 0.801 48 L CB 1.374 43.441 42.059 0.014 0.000 1.223 48 L HN 0.571 nan 8.230 nan 0.000 0.456 49 S N -0.112 115.556 115.700 -0.054 0.000 2.400 49 S HA 0.104 4.558 4.470 -0.028 0.000 0.295 49 S C 0.698 175.127 174.600 -0.286 0.000 1.113 49 S CA -0.529 57.588 58.200 -0.137 0.000 1.064 49 S CB 0.329 63.458 63.200 -0.118 0.000 0.990 49 S HN 0.590 nan 8.310 nan 0.000 0.502 50 E N 3.100 123.042 120.200 -0.430 0.000 2.106 50 E HA -0.139 4.194 4.350 -0.028 0.000 0.192 50 E C 1.903 178.261 176.600 -0.404 0.000 0.984 50 E CA 0.976 57.001 56.400 -0.626 0.000 0.806 50 E CB -0.116 28.816 29.700 -1.280 0.000 0.750 50 E HN 0.691 nan 8.360 nan 0.000 0.458 51 Q N 0.756 120.431 119.800 -0.208 0.000 2.135 51 Q HA -0.183 4.141 4.340 -0.028 0.000 0.204 51 Q C 1.733 177.401 176.000 -0.553 0.000 0.981 51 Q CA 1.891 57.580 55.803 -0.190 0.000 0.856 51 Q CB -0.327 28.415 28.738 0.007 0.000 0.902 51 Q HN 0.401 nan 8.270 nan 0.000 0.425 52 N N -1.300 116.835 118.700 -0.943 0.000 2.104 52 N HA -0.166 4.558 4.740 -0.028 0.000 0.190 52 N C 1.513 176.758 175.510 -0.442 0.000 1.024 52 N CA 1.149 53.626 53.050 -0.955 0.000 0.853 52 N CB -0.047 38.106 38.487 -0.556 0.000 1.008 52 N HN 0.272 nan 8.380 nan 0.000 0.424 53 L N -0.001 121.005 121.223 -0.362 0.000 2.027 53 L HA -0.112 4.212 4.340 -0.028 0.000 0.206 53 L C 2.344 179.152 176.870 -0.103 0.000 1.074 53 L CA 0.651 55.322 54.840 -0.281 0.000 0.745 53 L CB -0.482 41.453 42.059 -0.207 0.000 0.898 53 L HN 0.085 nan 8.230 nan 0.000 0.433 54 V N 0.067 119.907 119.914 -0.122 0.000 2.332 54 V HA -0.303 3.801 4.120 -0.028 0.000 0.248 54 V C 1.952 178.076 176.094 0.049 0.000 1.055 54 V CA 1.997 64.333 62.300 0.060 0.000 1.038 54 V CB -0.506 31.315 31.823 -0.003 0.000 0.651 54 V HN 0.455 nan 8.190 nan 0.000 0.450 55 D N -1.245 119.137 120.400 -0.030 0.000 2.249 55 D HA -0.035 4.589 4.640 -0.028 0.000 0.205 55 D C 1.774 178.074 176.300 -0.000 0.000 0.962 55 D CA 1.264 55.282 54.000 0.029 0.000 0.860 55 D CB -0.057 40.827 40.800 0.140 0.000 0.955 55 D HN 0.521 nan 8.370 nan 0.000 0.505 56 c N -0.078 118.445 118.600 -0.128 0.000 3.230 56 c HA 0.162 4.715 4.570 -0.028 0.000 0.300 56 c C 2.012 175.889 174.090 -0.355 0.000 1.292 56 c CA -0.110 56.108 56.329 -0.185 0.000 1.707 56 c CB -0.511 41.919 42.510 -0.134 0.000 2.181 56 c HN 0.256 nan 8.230 nan 0.000 0.655 57 S N 0.921 116.356 115.700 -0.441 0.000 2.660 57 S HA 0.185 4.639 4.470 -0.028 0.000 0.227 57 S C 1.552 176.070 174.600 -0.136 0.000 0.948 57 S CA 0.697 58.694 58.200 -0.338 0.000 0.948 57 S CB -0.367 62.629 63.200 -0.339 0.000 0.779 57 S HN 0.550 nan 8.310 nan 0.000 0.487 58 G N 2.996 111.739 108.800 -0.095 0.000 2.442 58 G HA2 -0.088 3.855 3.960 -0.028 0.000 0.219 58 G HA3 -0.088 3.855 3.960 -0.028 0.000 0.219 58 G C -0.697 174.149 174.900 -0.090 0.000 1.141 58 G CA 0.595 45.644 45.100 -0.085 0.000 0.763 58 G HN 0.530 nan 8.290 nan 0.000 0.554 59 P HA -0.060 nan 4.420 nan 0.000 0.219 59 P C 1.460 178.701 177.300 -0.098 0.000 1.146 59 P CA 0.988 64.059 63.100 -0.048 0.000 0.808 59 P CB 0.097 31.803 31.700 0.011 0.000 0.779 60 Q N -2.115 117.618 119.800 -0.112 0.000 2.403 60 Q HA 0.298 4.621 4.340 -0.028 0.000 0.203 60 Q C 1.398 177.076 176.000 -0.537 0.000 0.932 60 Q CA 0.879 56.556 55.803 -0.211 0.000 0.945 60 Q CB -0.326 28.379 28.738 -0.054 0.000 1.045 60 Q HN 0.229 nan 8.270 nan 0.000 0.511 61 G N -0.801 107.750 108.800 -0.415 0.000 2.211 61 G HA2 -0.190 3.753 3.960 -0.028 0.000 0.201 61 G HA3 -0.190 3.753 3.960 -0.028 0.000 0.201 61 G C 0.026 174.800 174.900 -0.210 0.000 0.997 61 G CA -0.477 44.338 45.100 -0.475 0.000 0.652 61 G HN 0.224 nan 8.290 nan 0.000 0.500 62 N N 1.068 119.636 118.700 -0.220 0.000 2.444 62 N HA 0.386 5.110 4.740 -0.028 0.000 0.255 62 N C 0.328 175.683 175.510 -0.259 0.000 1.255 62 N CA 0.233 53.047 53.050 -0.393 0.000 0.933 62 N CB 0.627 38.672 38.487 -0.737 0.000 1.143 62 N HN 0.274 nan 8.380 nan 0.000 0.453 63 E N 0.578 120.621 120.200 -0.261 0.000 2.989 63 E HA 0.202 4.536 4.350 -0.028 0.000 0.207 63 E C 1.102 177.733 176.600 0.052 0.000 0.989 63 E CA -0.423 55.927 56.400 -0.084 0.000 1.186 63 E CB -0.034 29.621 29.700 -0.076 0.000 1.141 63 E HN 0.825 nan 8.360 nan 0.000 0.454 64 G N 1.311 110.209 108.800 0.163 0.000 2.665 64 G HA2 -0.431 3.512 3.960 -0.028 0.000 0.326 64 G HA3 -0.431 3.512 3.960 -0.028 0.000 0.326 64 G C 1.212 176.330 174.900 0.365 0.000 1.231 64 G CA 0.625 45.899 45.100 0.290 0.000 0.992 64 G HN 0.471 nan 8.290 nan 0.000 0.549 65 c N 1.387 120.110 118.600 0.205 0.000 2.539 65 c HA 0.227 4.780 4.570 -0.028 0.000 0.271 65 c C 1.949 176.134 174.090 0.158 0.000 1.412 65 c CA 0.925 57.360 56.329 0.176 0.000 1.729 65 c CB -1.859 40.706 42.510 0.093 0.000 1.739 65 c HN 0.557 nan 8.230 nan 0.000 0.570 66 N N 0.388 119.173 118.700 0.142 0.000 2.279 66 N HA 0.395 5.119 4.740 -0.028 0.000 0.226 66 N C 0.494 176.050 175.510 0.076 0.000 1.126 66 N CA 0.414 53.515 53.050 0.085 0.000 0.846 66 N CB 0.424 38.933 38.487 0.037 0.000 1.050 66 N HN 0.521 nan 8.380 nan 0.000 0.502 67 G N -0.821 108.083 108.800 0.173 0.000 2.555 67 G HA2 0.321 4.265 3.960 -0.028 0.000 0.686 67 G HA3 0.321 4.265 3.960 -0.028 0.000 0.686 67 G C -0.496 174.137 174.900 -0.445 0.000 1.275 67 G CA -0.742 44.394 45.100 0.061 0.000 0.871 67 G HN 0.468 nan 8.290 nan 0.000 0.603 68 G N -1.559 106.756 108.800 -0.809 0.000 2.320 68 G HA2 0.651 4.594 3.960 -0.028 0.000 0.296 68 G HA3 0.651 4.594 3.960 -0.028 0.000 0.296 68 G C -1.661 172.745 174.900 -0.824 0.000 1.306 68 G CA -0.313 44.000 45.100 -1.312 0.000 0.836 68 G HN 1.308 nan 8.290 nan 0.000 0.517 69 L N 0.234 120.979 121.223 -0.797 0.000 2.381 69 L HA 0.410 4.734 4.340 -0.028 0.000 0.268 69 L C 1.175 177.741 176.870 -0.508 0.000 0.997 69 L CA -1.033 53.408 54.840 -0.665 0.000 0.818 69 L CB 2.226 43.590 42.059 -1.158 0.000 1.310 69 L HN 0.622 nan 8.230 nan 0.000 0.416 70 M N 0.288 119.639 119.600 -0.414 0.000 2.159 70 M HA -0.144 4.320 4.480 -0.028 0.000 0.263 70 M C 1.295 176.988 176.300 -1.012 0.000 1.063 70 M CA 1.511 56.452 55.300 -0.600 0.000 1.110 70 M CB -0.404 31.923 32.600 -0.454 0.000 1.374 70 M HN 0.539 nan 8.290 nan 0.000 0.411 71 D N -0.840 119.096 120.400 -0.773 0.000 2.117 71 D HA -0.163 4.461 4.640 -0.028 0.000 0.197 71 D C 1.975 178.004 176.300 -0.452 0.000 0.987 71 D CA 1.330 54.820 54.000 -0.851 0.000 0.829 71 D CB -0.272 39.912 40.800 -1.027 0.000 0.961 71 D HN 0.317 nan 8.370 nan 0.000 0.460 72 Y N 1.097 121.149 120.300 -0.413 0.000 2.165 72 Y HA -0.085 4.455 4.550 -0.017 0.000 0.286 72 Y C 2.483 178.295 175.900 -0.148 0.000 1.155 72 Y CA 0.399 58.353 58.100 -0.243 0.000 1.164 72 Y CB -1.293 36.993 38.460 -0.291 0.000 0.978 72 Y HN -0.078 nan 8.280 nan 0.000 0.513 73 A N -0.049 122.729 122.820 -0.071 0.000 1.877 73 A HA -0.171 4.133 4.320 -0.028 0.000 0.216 73 A C 2.227 179.884 177.584 0.121 0.000 1.186 73 A CA 1.482 53.535 52.037 0.027 0.000 0.620 73 A CB -1.469 17.512 19.000 -0.031 0.000 0.822 73 A HN 0.425 nan 8.150 nan 0.000 0.443 74 F N 0.038 120.053 119.950 0.109 0.000 2.161 74 F HA -0.258 4.228 4.527 -0.069 0.000 0.300 74 F C 2.827 178.740 175.800 0.189 0.000 1.089 74 F CA 1.260 59.344 58.000 0.141 0.000 1.282 74 F CB -0.378 38.710 39.000 0.147 0.000 1.010 74 F HN 0.292 nan 8.300 nan 0.000 0.485 75 Q N -0.464 119.551 119.800 0.358 0.000 2.084 75 Q HA -0.250 4.073 4.340 -0.028 0.000 0.202 75 Q C 2.031 178.140 176.000 0.182 0.000 0.978 75 Q CA 1.921 57.898 55.803 0.290 0.000 0.844 75 Q CB -0.519 28.376 28.738 0.263 0.000 0.898 75 Q HN 0.599 nan 8.270 nan 0.000 0.426 76 Y N 0.844 121.192 120.300 0.080 0.000 2.145 76 Y HA -0.238 4.294 4.550 -0.031 0.000 0.286 76 Y C 2.062 177.970 175.900 0.013 0.000 1.145 76 Y CA 1.250 59.364 58.100 0.024 0.000 1.148 76 Y CB -0.161 38.305 38.460 0.010 0.000 0.981 76 Y HN -0.170 nan 8.280 nan 0.000 0.507 77 V N 1.213 121.129 119.914 0.002 0.000 2.343 77 V HA -0.347 3.756 4.120 -0.028 0.000 0.247 77 V C 2.457 178.470 176.094 -0.136 0.000 1.051 77 V CA 2.315 64.547 62.300 -0.112 0.000 1.036 77 V CB -0.886 31.006 31.823 0.116 0.000 0.654 77 V HN 0.550 nan 8.190 nan 0.000 0.451 78 Q N 0.037 119.823 119.800 -0.023 0.000 2.020 78 Q HA -0.304 4.019 4.340 -0.028 0.000 0.202 78 Q C 2.087 178.034 176.000 -0.088 0.000 0.982 78 Q CA 2.462 58.250 55.803 -0.025 0.000 0.838 78 Q CB -0.233 28.529 28.738 0.041 0.000 0.899 78 Q HN 0.710 nan 8.270 nan 0.000 0.423 79 D N -0.248 120.085 120.400 -0.111 0.000 2.144 79 D HA -0.165 4.459 4.640 -0.028 0.000 0.199 79 D C 1.631 177.810 176.300 -0.202 0.000 0.984 79 D CA 1.382 55.306 54.000 -0.126 0.000 0.834 79 D CB -0.197 40.553 40.800 -0.082 0.000 0.955 79 D HN 0.258 nan 8.370 nan 0.000 0.465 80 N N -0.754 117.707 118.700 -0.398 0.000 2.409 80 N HA 0.001 4.725 4.740 -0.028 0.000 0.179 80 N C 1.095 176.423 175.510 -0.302 0.000 1.032 80 N CA 1.286 54.048 53.050 -0.479 0.000 0.898 80 N CB 0.134 37.991 38.487 -1.050 0.000 0.971 80 N HN 0.238 nan 8.380 nan 0.000 0.441 81 G N -1.847 106.820 108.800 -0.222 0.000 2.143 81 G HA2 -0.057 3.887 3.960 -0.028 0.000 0.248 81 G HA3 -0.057 3.887 3.960 -0.028 0.000 0.248 81 G C 0.307 175.178 174.900 -0.049 0.000 0.991 81 G CA 0.471 45.513 45.100 -0.097 0.000 0.689 81 G HN 0.851 nan 8.290 nan 0.000 0.522 82 G N -1.831 106.896 108.800 -0.122 0.000 2.316 82 G HA2 0.628 4.572 3.960 -0.028 0.000 0.296 82 G HA3 0.628 4.572 3.960 -0.028 0.000 0.296 82 G C -1.922 172.980 174.900 0.003 0.000 1.399 82 G CA 0.016 45.134 45.100 0.029 0.000 0.833 82 G HN 1.513 nan 8.290 nan 0.000 0.565 83 L N 0.257 121.596 121.223 0.194 0.000 2.493 83 L HA 0.649 4.972 4.340 -0.028 0.000 0.265 83 L C -1.272 175.796 176.870 0.329 0.000 0.954 83 L CA -0.701 54.299 54.840 0.268 0.000 0.844 83 L CB 2.179 44.346 42.059 0.179 0.000 1.302 83 L HN 0.536 nan 8.230 nan 0.000 0.405 84 D N 1.994 122.642 120.400 0.413 0.000 2.372 84 D HA 0.285 4.908 4.640 -0.028 0.000 0.243 84 D C 0.062 176.488 176.300 0.211 0.000 1.121 84 D CA 0.266 54.468 54.000 0.337 0.000 0.898 84 D CB 1.280 42.350 40.800 0.450 0.000 1.202 84 D HN 0.661 nan 8.370 nan 0.000 0.428 85 S N 0.831 116.639 115.700 0.181 0.000 2.573 85 S HA -0.038 4.415 4.470 -0.028 0.000 0.277 85 S C 1.213 175.876 174.600 0.105 0.000 1.346 85 S CA -0.469 57.799 58.200 0.115 0.000 1.034 85 S CB 1.287 64.537 63.200 0.085 0.000 0.879 85 S HN 0.452 nan 8.310 nan 0.000 0.528 86 E N 1.451 121.690 120.200 0.064 0.000 2.085 86 E HA -0.242 4.092 4.350 -0.028 0.000 0.194 86 E C 1.845 178.490 176.600 0.075 0.000 0.994 86 E CA 2.088 58.524 56.400 0.060 0.000 0.801 86 E CB -0.394 29.328 29.700 0.037 0.000 0.743 86 E HN 0.943 nan 8.360 nan 0.000 0.453 87 E N -0.105 120.121 120.200 0.044 0.000 2.110 87 E HA -0.182 4.151 4.350 -0.028 0.000 0.193 87 E C 1.940 178.529 176.600 -0.019 0.000 0.988 87 E CA 1.743 58.150 56.400 0.011 0.000 0.804 87 E CB -0.784 28.907 29.700 -0.015 0.000 0.745 87 E HN 0.236 nan 8.360 nan 0.000 0.458 88 S N -1.551 114.130 115.700 -0.031 0.000 2.527 88 S HA -0.029 4.425 4.470 -0.028 0.000 0.222 88 S C 0.049 174.685 174.600 0.059 0.000 0.985 88 S CA 0.015 58.149 58.200 -0.110 0.000 0.921 88 S CB -0.165 62.920 63.200 -0.192 0.000 0.772 88 S HN 0.370 nan 8.310 nan 0.000 0.529 89 Y N 2.306 122.610 120.300 0.006 0.000 2.520 89 Y HA 0.483 5.022 4.550 -0.019 0.000 0.339 89 Y C -3.116 172.813 175.900 0.049 0.000 1.113 89 Y CA -3.343 54.784 58.100 0.046 0.000 1.255 89 Y CB 0.955 39.469 38.460 0.090 0.000 1.099 89 Y HN 0.079 nan 8.280 nan 0.000 0.628 90 P HA 0.089 nan 4.420 nan 0.000 0.274 90 P C -0.804 176.645 177.300 0.247 0.000 1.237 90 P CA 0.064 63.294 63.100 0.217 0.000 0.793 90 P CB 0.956 32.735 31.700 0.131 0.000 0.977 91 Y N 1.355 121.701 120.300 0.076 0.000 2.377 91 Y HA 0.051 4.596 4.550 -0.008 0.000 0.330 91 Y C 1.362 177.303 175.900 0.070 0.000 1.108 91 Y CA 0.441 58.579 58.100 0.063 0.000 1.308 91 Y CB 0.669 39.182 38.460 0.089 0.000 1.216 91 Y HN 0.358 nan 8.280 nan 0.000 0.518 92 E N 4.150 124.056 120.200 -0.490 0.000 2.539 92 E HA 0.158 4.492 4.350 -0.028 0.000 0.215 92 E C 0.916 177.190 176.600 -0.543 0.000 0.965 92 E CA 0.568 56.743 56.400 -0.374 0.000 1.019 92 E CB 0.744 30.345 29.700 -0.165 0.000 1.059 92 E HN 0.809 nan 8.360 nan 0.000 0.496 93 A N 1.625 123.770 122.820 -1.125 0.000 2.826 93 A HA -0.185 4.119 4.320 -0.028 0.000 0.274 93 A C 0.604 178.042 177.584 -0.243 0.000 1.443 93 A CA 1.495 53.148 52.037 -0.641 0.000 0.833 93 A CB -2.469 16.332 19.000 -0.331 0.000 1.023 93 A HN 0.349 nan 8.150 nan 0.000 0.600 94 T N -3.181 111.248 114.554 -0.208 0.000 2.932 94 T HA 0.578 4.912 4.350 -0.028 0.000 0.318 94 T C -0.854 173.817 174.700 -0.048 0.000 1.265 94 T CA 0.081 62.129 62.100 -0.087 0.000 1.036 94 T CB 1.665 70.492 68.868 -0.068 0.000 1.209 94 T HN 0.901 nan 8.240 nan 0.000 0.484 95 E N 1.515 121.715 120.200 -0.001 0.000 2.257 95 E HA 0.268 4.602 4.350 -0.028 0.000 0.278 95 E C -0.238 176.377 176.600 0.025 0.000 1.049 95 E CA -0.151 56.265 56.400 0.026 0.000 0.876 95 E CB 0.504 30.233 29.700 0.047 0.000 1.035 95 E HN 0.621 nan 8.360 nan 0.000 0.419 96 E N 1.930 122.156 120.200 0.044 0.000 2.370 96 E HA 0.248 4.582 4.350 -0.028 0.000 0.259 96 E C -0.595 176.051 176.600 0.077 0.000 0.947 96 E CA -0.998 55.435 56.400 0.054 0.000 0.809 96 E CB 1.310 31.047 29.700 0.062 0.000 1.300 96 E HN 0.614 nan 8.360 nan 0.000 0.419 97 S N -0.484 115.258 115.700 0.071 0.000 2.572 97 S HA 0.020 4.473 4.470 -0.028 0.000 0.279 97 S C 0.350 175.029 174.600 0.132 0.000 1.341 97 S CA -0.867 57.380 58.200 0.078 0.000 1.043 97 S CB 0.625 63.857 63.200 0.053 0.000 0.887 97 S HN 0.622 nan 8.310 nan 0.000 0.516 98 c N 3.596 122.280 118.600 0.139 0.000 2.627 98 c HA 0.365 4.919 4.570 -0.028 0.000 0.404 98 c C 0.848 175.063 174.090 0.209 0.000 1.340 98 c CA -0.301 56.158 56.329 0.215 0.000 1.758 98 c CB -1.438 41.182 42.510 0.184 0.000 2.501 98 c HN 0.985 nan 8.230 nan 0.000 0.588 99 K N 4.829 125.388 120.400 0.265 0.000 2.758 99 K HA 0.069 4.372 4.320 -0.028 0.000 0.208 99 K C -0.447 176.230 176.600 0.129 0.000 1.091 99 K CA -0.354 55.963 56.287 0.050 0.000 1.059 99 K CB 0.308 32.669 32.500 -0.232 0.000 0.801 99 K HN 0.786 nan 8.250 nan 0.000 0.470 100 Y N 2.291 122.778 120.300 0.312 0.000 2.712 100 Y HA -0.034 4.499 4.550 -0.028 0.000 0.333 100 Y C -0.187 175.815 175.900 0.169 0.000 1.225 100 Y CA 0.165 58.474 58.100 0.348 0.000 1.499 100 Y CB 0.306 38.962 38.460 0.327 0.000 1.288 100 Y HN 0.083 nan 8.280 nan 0.000 0.575 101 N N 8.274 126.619 118.700 -0.592 0.000 2.491 101 N HA 0.306 5.030 4.740 -0.028 0.000 0.274 101 N C -2.255 172.713 175.510 -0.902 0.000 1.023 101 N CA -2.478 50.226 53.050 -0.577 0.000 0.902 101 N CB 1.949 40.280 38.487 -0.260 0.000 1.267 101 N HN 0.373 nan 8.380 nan 0.000 0.503 102 P HA -0.159 nan 4.420 nan 0.000 0.222 102 P C 1.005 178.129 177.300 -0.292 0.000 1.147 102 P CA 0.978 63.827 63.100 -0.419 0.000 0.790 102 P CB 0.653 32.290 31.700 -0.106 0.000 0.780 103 K N -0.357 119.777 120.400 -0.445 0.000 2.152 103 K HA -0.155 4.149 4.320 -0.028 0.000 0.206 103 K C 1.021 177.342 176.600 -0.464 0.000 1.048 103 K CA 1.271 57.247 56.287 -0.519 0.000 0.933 103 K CB -0.280 31.734 32.500 -0.811 0.000 0.721 103 K HN 0.108 nan 8.250 nan 0.000 0.447 104 Y N 0.383 120.637 120.300 -0.077 0.000 2.532 104 Y HA 0.226 4.759 4.550 -0.029 0.000 0.283 104 Y C 0.425 176.346 175.900 0.034 0.000 1.181 104 Y CA -0.610 57.480 58.100 -0.017 0.000 1.256 104 Y CB -0.042 38.413 38.460 -0.008 0.000 1.112 104 Y HN -0.112 nan 8.280 nan 0.000 0.521 105 S N 1.083 116.861 115.700 0.130 0.000 2.516 105 S HA 0.258 4.712 4.470 -0.028 0.000 0.282 105 S C 0.947 175.635 174.600 0.147 0.000 1.286 105 S CA -0.106 58.211 58.200 0.194 0.000 1.066 105 S CB 0.447 63.781 63.200 0.223 0.000 0.884 105 S HN 0.303 nan 8.310 nan 0.000 0.491 106 V N 2.227 122.227 119.914 0.144 0.000 3.346 106 V HA 0.779 4.882 4.120 -0.028 0.000 0.309 106 V C 0.250 176.394 176.094 0.083 0.000 1.457 106 V CA 0.270 62.631 62.300 0.102 0.000 1.069 106 V CB -0.695 31.187 31.823 0.098 0.000 0.944 106 V HN 0.911 nan 8.190 nan 0.000 0.449 107 A N 0.479 123.356 122.820 0.095 0.000 2.593 107 A HA 0.910 5.214 4.320 -0.028 0.000 0.290 107 A C -1.222 176.403 177.584 0.068 0.000 1.126 107 A CA -0.531 51.549 52.037 0.072 0.000 0.695 107 A CB 2.198 21.247 19.000 0.080 0.000 1.290 107 A HN 0.298 nan 8.150 nan 0.000 0.414 108 N N -0.693 118.036 118.700 0.048 0.000 3.322 108 N HA 0.515 5.239 4.740 -0.028 0.000 0.233 108 N C -2.467 173.058 175.510 0.026 0.000 1.399 108 N CA 0.190 53.261 53.050 0.035 0.000 0.894 108 N CB 2.021 40.520 38.487 0.020 0.000 1.440 108 N HN 0.958 nan 8.380 nan 0.000 0.503 109 D N -1.038 119.377 120.400 0.024 0.000 2.583 109 D HA 0.651 5.275 4.640 -0.028 0.000 0.248 109 D C -0.673 175.633 176.300 0.011 0.000 1.209 109 D CA -0.711 53.299 54.000 0.017 0.000 0.848 109 D CB 1.082 41.894 40.800 0.021 0.000 1.431 109 D HN 0.417 nan 8.370 nan 0.000 0.436 110 A N -0.257 122.561 122.820 -0.005 0.000 2.390 110 A HA 0.752 5.056 4.320 -0.028 0.000 0.232 110 A C 1.051 178.620 177.584 -0.026 0.000 1.233 110 A CA 0.817 52.844 52.037 -0.017 0.000 0.907 110 A CB -0.620 18.361 19.000 -0.031 0.000 0.967 110 A HN 1.283 nan 8.150 nan 0.000 0.512 111 G N -0.866 107.939 108.800 0.008 0.000 2.288 111 G HA2 0.408 4.352 3.960 -0.028 0.000 0.227 111 G HA3 0.408 4.352 3.960 -0.028 0.000 0.227 111 G C -0.715 174.211 174.900 0.043 0.000 1.339 111 G CA -0.187 44.918 45.100 0.008 0.000 1.057 111 G HN 1.354 nan 8.290 nan 0.000 0.470 112 F N -1.989 117.912 119.950 -0.083 0.000 2.713 112 F HA 0.819 5.334 4.527 -0.019 0.000 0.311 112 F C -0.990 174.654 175.800 -0.261 0.000 1.141 112 F CA -1.477 56.403 58.000 -0.199 0.000 0.939 112 F CB 1.487 40.504 39.000 0.028 0.000 1.325 112 F HN 0.611 nan 8.300 nan 0.000 0.453 113 V N 1.524 121.240 119.914 -0.331 0.000 2.487 113 V HA 0.387 4.490 4.120 -0.028 0.000 0.298 113 V C -1.212 174.783 176.094 -0.165 0.000 1.028 113 V CA -0.585 61.477 62.300 -0.397 0.000 0.860 113 V CB 1.563 32.934 31.823 -0.753 0.000 0.991 113 V HN 0.694 nan 8.190 nan 0.000 0.427 114 D N 4.131 124.552 120.400 0.035 0.000 2.249 114 D HA 0.473 5.096 4.640 -0.028 0.000 0.246 114 D C 0.013 176.347 176.300 0.057 0.000 1.114 114 D CA 0.008 54.063 54.000 0.092 0.000 0.854 114 D CB 1.758 42.640 40.800 0.136 0.000 1.132 114 D HN 0.355 nan 8.370 nan 0.000 0.461 115 I N 3.506 124.126 120.570 0.083 0.000 2.575 115 I HA 0.130 4.283 4.170 -0.028 0.000 0.285 115 I C -1.775 174.382 176.117 0.067 0.000 1.085 115 I CA -1.613 59.747 61.300 0.100 0.000 1.403 115 I CB 0.600 38.676 38.000 0.126 0.000 1.409 115 I HN 0.069 nan 8.210 nan 0.000 0.557 116 P HA 0.002 nan 4.420 nan 0.000 0.268 116 P C -0.837 176.489 177.300 0.044 0.000 1.208 116 P CA -0.123 63.008 63.100 0.050 0.000 0.777 116 P CB 0.340 32.072 31.700 0.053 0.000 0.875 117 K N 2.316 122.737 120.400 0.036 0.000 2.715 117 K HA 0.078 4.382 4.320 -0.028 0.000 0.248 117 K C -0.053 176.572 176.600 0.042 0.000 1.276 117 K CA 0.216 56.522 56.287 0.031 0.000 1.209 117 K CB -0.399 32.115 32.500 0.024 0.000 1.509 117 K HN 0.441 nan 8.250 nan 0.000 0.261 118 Q N -0.241 119.591 119.800 0.053 0.000 2.331 118 Q HA 0.149 4.472 4.340 -0.028 0.000 0.272 118 Q C -0.008 176.052 176.000 0.100 0.000 1.062 118 Q CA -0.529 55.317 55.803 0.072 0.000 0.806 118 Q CB 2.081 30.859 28.738 0.066 0.000 1.312 118 Q HN 0.191 nan 8.270 nan 0.000 0.431 119 E N 1.295 121.584 120.200 0.148 0.000 2.204 119 E HA -0.229 4.105 4.350 -0.028 0.000 0.195 119 E C 1.305 178.060 176.600 0.259 0.000 0.990 119 E CA 0.967 57.534 56.400 0.278 0.000 0.821 119 E CB 0.259 30.183 29.700 0.374 0.000 0.750 119 E HN 0.405 nan 8.360 nan 0.000 0.477 120 K N 0.787 121.272 120.400 0.141 0.000 2.057 120 K HA -0.132 4.171 4.320 -0.028 0.000 0.207 120 K C 2.060 178.724 176.600 0.106 0.000 1.049 120 K CA 1.169 57.513 56.287 0.094 0.000 0.931 120 K CB -0.044 32.489 32.500 0.056 0.000 0.714 120 K HN 0.060 nan 8.250 nan 0.000 0.440 121 A N 1.074 123.956 122.820 0.103 0.000 1.897 121 A HA -0.106 4.198 4.320 -0.028 0.000 0.215 121 A C 2.003 179.658 177.584 0.119 0.000 1.181 121 A CA 1.075 53.171 52.037 0.099 0.000 0.620 121 A CB -0.557 18.494 19.000 0.084 0.000 0.821 121 A HN 0.375 nan 8.150 nan 0.000 0.443 122 L N -0.570 120.722 121.223 0.114 0.000 2.046 122 L HA -0.139 4.184 4.340 -0.028 0.000 0.208 122 L C 2.453 179.451 176.870 0.213 0.000 1.077 122 L CA 2.551 57.433 54.840 0.070 0.000 0.747 122 L CB -0.498 41.477 42.059 -0.140 0.000 0.896 122 L HN 0.536 nan 8.230 nan 0.000 0.432 123 M N -0.793 119.020 119.600 0.355 0.000 2.117 123 M HA -0.271 4.192 4.480 -0.028 0.000 0.262 123 M C 2.366 178.798 176.300 0.219 0.000 1.065 123 M CA 2.134 57.600 55.300 0.278 0.000 1.114 123 M CB -0.198 32.359 32.600 -0.072 0.000 1.361 123 M HN 0.299 nan 8.290 nan 0.000 0.408 124 K N 0.050 120.544 120.400 0.157 0.000 2.057 124 K HA -0.155 4.149 4.320 -0.028 0.000 0.207 124 K C 1.745 178.443 176.600 0.163 0.000 1.049 124 K CA 1.558 57.932 56.287 0.146 0.000 0.931 124 K CB -0.206 32.359 32.500 0.108 0.000 0.714 124 K HN 0.439 nan 8.250 nan 0.000 0.440 125 A N 0.541 123.452 122.820 0.152 0.000 1.873 125 A HA -0.084 4.219 4.320 -0.028 0.000 0.215 125 A C 2.234 179.898 177.584 0.133 0.000 1.186 125 A CA 1.552 53.645 52.037 0.093 0.000 0.616 125 A CB -0.631 18.432 19.000 0.104 0.000 0.823 125 A HN 0.166 nan 8.150 nan 0.000 0.442 126 V N -0.053 120.024 119.914 0.272 0.000 2.343 126 V HA -0.259 3.845 4.120 -0.028 0.000 0.247 126 V C 3.025 179.456 176.094 0.561 0.000 1.051 126 V CA 1.991 64.550 62.300 0.431 0.000 1.036 126 V CB -1.199 30.984 31.823 0.599 0.000 0.654 126 V HN 0.613 nan 8.190 nan 0.000 0.451 127 A N 0.444 123.546 122.820 0.470 0.000 1.930 127 A HA -0.180 4.123 4.320 -0.028 0.000 0.217 127 A C 2.423 180.231 177.584 0.374 0.000 1.175 127 A CA 2.353 54.614 52.037 0.373 0.000 0.627 127 A CB -0.666 18.520 19.000 0.310 0.000 0.815 127 A HN 0.631 nan 8.150 nan 0.000 0.443 128 T N -4.784 109.928 114.554 0.263 0.000 3.037 128 T HA 0.203 4.536 4.350 -0.028 0.000 0.252 128 T C 1.400 176.142 174.700 0.070 0.000 1.073 128 T CA 1.029 63.234 62.100 0.175 0.000 1.091 128 T CB 0.302 69.234 68.868 0.106 0.000 0.935 128 T HN 0.025 nan 8.240 nan 0.000 0.488 129 V N 0.497 120.383 119.914 -0.047 0.000 2.806 129 V HA 0.632 4.735 4.120 -0.028 0.000 0.239 129 V C 1.524 177.350 176.094 -0.447 0.000 1.113 129 V CA 0.907 63.031 62.300 -0.293 0.000 1.137 129 V CB 0.040 31.481 31.823 -0.637 0.000 0.865 129 V HN 0.945 nan 8.190 nan 0.000 0.482 130 G N -0.250 108.220 108.800 -0.551 0.000 2.325 130 G HA2 0.068 4.011 3.960 -0.028 0.000 0.285 130 G HA3 0.068 4.011 3.960 -0.028 0.000 0.285 130 G C -3.288 171.236 174.900 -0.626 0.000 1.303 130 G CA -0.820 43.506 45.100 -1.290 0.000 0.970 130 G HN 0.074 nan 8.290 nan 0.000 0.490 131 P HA 0.418 nan 4.420 nan 0.000 0.265 131 P C -0.207 177.090 177.300 -0.005 0.000 1.193 131 P CA 0.066 63.138 63.100 -0.047 0.000 0.765 131 P CB 0.444 32.160 31.700 0.027 0.000 0.823 132 I N 1.622 122.235 120.570 0.071 0.000 2.569 132 I HA 0.216 4.370 4.170 -0.028 0.000 0.296 132 I C 0.389 176.563 176.117 0.095 0.000 1.028 132 I CA -0.549 60.808 61.300 0.095 0.000 1.082 132 I CB 1.701 39.750 38.000 0.081 0.000 1.264 132 I HN 0.176 nan 8.210 nan 0.000 0.429 133 S N 4.765 120.553 115.700 0.148 0.000 2.545 133 S HA 0.580 5.033 4.470 -0.028 0.000 0.275 133 S C -0.043 174.571 174.600 0.024 0.000 1.299 133 S CA -0.533 57.730 58.200 0.105 0.000 1.048 133 S CB 1.176 64.493 63.200 0.196 0.000 0.938 133 S HN 0.492 nan 8.310 nan 0.000 0.496 134 V N -0.192 119.692 119.914 -0.051 0.000 3.049 134 V HA 0.999 5.103 4.120 -0.028 0.000 0.309 134 V C -0.507 175.506 176.094 -0.134 0.000 1.148 134 V CA -1.328 60.912 62.300 -0.101 0.000 0.990 134 V CB 1.485 33.218 31.823 -0.150 0.000 1.039 134 V HN 0.895 nan 8.190 nan 0.000 0.430 135 A N 4.005 126.747 122.820 -0.130 0.000 2.324 135 A HA 0.984 5.288 4.320 -0.028 0.000 0.330 135 A C -0.355 177.149 177.584 -0.133 0.000 1.165 135 A CA -0.597 51.358 52.037 -0.136 0.000 0.813 135 A CB 0.817 19.749 19.000 -0.113 0.000 1.197 135 A HN 1.851 nan 8.150 nan 0.000 0.484 136 I N -1.392 119.088 120.570 -0.149 0.000 2.969 136 I HA 0.547 4.700 4.170 -0.028 0.000 0.307 136 I C -0.994 175.045 176.117 -0.129 0.000 1.149 136 I CA -0.995 60.221 61.300 -0.139 0.000 1.008 136 I CB 2.191 40.088 38.000 -0.172 0.000 1.232 136 I HN 0.442 nan 8.210 nan 0.000 0.435 137 D N 3.559 123.897 120.400 -0.103 0.000 2.352 137 D HA 0.443 5.066 4.640 -0.028 0.000 0.245 137 D C 0.334 176.557 176.300 -0.128 0.000 1.224 137 D CA -0.071 53.891 54.000 -0.064 0.000 0.879 137 D CB 1.477 42.284 40.800 0.012 0.000 1.057 137 D HN 0.746 nan 8.370 nan 0.000 0.491 138 A N 2.939 125.605 122.820 -0.257 0.000 2.535 138 A HA 0.395 4.699 4.320 -0.028 0.000 0.273 138 A C 1.452 178.932 177.584 -0.174 0.000 1.267 138 A CA -0.006 51.661 52.037 -0.616 0.000 0.940 138 A CB 0.237 18.648 19.000 -0.982 0.000 1.101 138 A HN 0.525 nan 8.150 nan 0.000 0.521 139 G N -0.551 108.213 108.800 -0.060 0.000 3.262 139 G HA2 0.328 4.272 3.960 -0.028 0.000 0.228 139 G HA3 0.328 4.272 3.960 -0.028 0.000 0.228 139 G C 0.139 174.937 174.900 -0.170 0.000 1.197 139 G CA -0.033 45.000 45.100 -0.113 0.000 0.819 139 G HN 0.605 nan 8.290 nan 0.000 0.531 140 H N -1.747 117.436 119.070 0.188 0.000 2.567 140 H HA 0.353 4.891 4.556 -0.031 0.000 0.345 140 H C 1.119 176.648 175.328 0.335 0.000 1.169 140 H CA -0.576 55.617 56.048 0.242 0.000 1.227 140 H CB 1.971 31.896 29.762 0.271 0.000 1.607 140 H HN 0.108 nan 8.280 nan 0.000 0.534 141 E N 0.753 121.199 120.200 0.410 0.000 2.118 141 E HA -0.209 4.124 4.350 -0.028 0.000 0.195 141 E C 1.658 178.599 176.600 0.568 0.000 0.992 141 E CA 1.997 58.661 56.400 0.440 0.000 0.804 141 E CB -0.012 29.878 29.700 0.315 0.000 0.741 141 E HN 0.649 nan 8.360 nan 0.000 0.458 142 S N -0.492 115.531 115.700 0.540 0.000 2.400 142 S HA -0.205 4.249 4.470 -0.028 0.000 0.232 142 S C 1.952 176.997 174.600 0.743 0.000 1.025 142 S CA 1.081 59.638 58.200 0.596 0.000 0.993 142 S CB -0.710 62.809 63.200 0.531 0.000 0.808 142 S HN 0.414 nan 8.310 nan 0.000 0.478 143 F N 2.187 122.482 119.950 0.575 0.000 2.206 143 F HA 0.208 4.711 4.527 -0.041 0.000 0.298 143 F C 1.950 178.093 175.800 0.571 0.000 1.090 143 F CA 0.755 58.940 58.000 0.308 0.000 1.323 143 F CB -0.270 38.815 39.000 0.141 0.000 1.028 143 F HN 0.105 nan 8.300 nan 0.000 0.492 144 L N -1.218 120.387 121.223 0.637 0.000 2.042 144 L HA -0.230 4.093 4.340 -0.028 0.000 0.210 144 L C 1.834 178.897 176.870 0.322 0.000 1.076 144 L CA 1.355 56.493 54.840 0.496 0.000 0.749 144 L CB -0.733 41.455 42.059 0.215 0.000 0.893 144 L HN 0.064 nan 8.230 nan 0.000 0.432 145 F N -2.094 118.055 119.950 0.333 0.000 2.732 145 F HA 0.051 4.562 4.527 -0.025 0.000 0.303 145 F C 0.858 176.676 175.800 0.031 0.000 1.110 145 F CA -0.700 57.401 58.000 0.168 0.000 1.355 145 F CB -0.390 38.695 39.000 0.141 0.000 1.081 145 F HN -0.065 nan 8.300 nan 0.000 0.565 146 Y N 2.122 122.429 120.300 0.012 0.000 2.717 146 Y HA -0.002 4.537 4.550 -0.019 0.000 0.330 146 Y C 1.041 176.673 175.900 -0.447 0.000 1.217 146 Y CA 0.220 58.195 58.100 -0.208 0.000 1.506 146 Y CB 0.431 38.614 38.460 -0.462 0.000 1.268 146 Y HN -0.094 nan 8.280 nan 0.000 0.561 147 K N 3.789 123.473 120.400 -1.193 0.000 2.631 147 K HA 0.126 4.430 4.320 -0.028 0.000 0.200 147 K C -0.699 175.297 176.600 -1.006 0.000 1.481 147 K CA 0.630 56.348 56.287 -0.948 0.000 1.087 147 K CB 0.686 32.914 32.500 -0.454 0.000 1.502 147 K HN 0.902 nan 8.250 nan 0.000 0.560 148 E N -1.095 118.520 120.200 -0.975 0.000 2.445 148 E HA 0.567 4.901 4.350 -0.028 0.000 0.279 148 E C 0.022 176.486 176.600 -0.227 0.000 1.018 148 E CA -0.878 55.214 56.400 -0.512 0.000 0.816 148 E CB 1.543 31.080 29.700 -0.270 0.000 1.356 148 E HN 0.051 nan 8.360 nan 0.000 0.462 149 G N 0.289 109.051 108.800 -0.063 0.000 2.642 149 G HA2 -0.208 3.736 3.960 -0.028 0.000 0.231 149 G HA3 -0.208 3.736 3.960 -0.028 0.000 0.231 149 G C -0.589 174.406 174.900 0.159 0.000 1.338 149 G CA -0.292 44.825 45.100 0.030 0.000 0.883 149 G HN 0.591 nan 8.290 nan 0.000 0.570 150 I N 0.688 121.353 120.570 0.158 0.000 2.304 150 I HA 0.292 4.445 4.170 -0.028 0.000 0.291 150 I C 0.320 176.631 176.117 0.324 0.000 1.018 150 I CA -0.540 60.885 61.300 0.208 0.000 1.260 150 I CB 1.243 39.344 38.000 0.168 0.000 1.390 150 I HN 0.534 nan 8.210 nan 0.000 0.475 151 Y N 7.730 128.170 120.300 0.233 0.000 2.544 151 Y HA 0.182 4.720 4.550 -0.020 0.000 0.330 151 Y C -1.007 175.089 175.900 0.326 0.000 1.136 151 Y CA 0.181 58.441 58.100 0.266 0.000 1.417 151 Y CB 0.394 38.908 38.460 0.089 0.000 1.229 151 Y HN 0.462 nan 8.280 nan 0.000 0.532 152 F N 6.589 126.299 119.950 -0.400 0.000 2.585 152 F HA 0.349 4.859 4.527 -0.028 0.000 0.319 152 F C -1.590 173.971 175.800 -0.398 0.000 1.165 152 F CA -0.756 56.994 58.000 -0.417 0.000 0.949 152 F CB 1.196 39.996 39.000 -0.333 0.000 1.218 152 F HN 0.486 nan 8.300 nan 0.000 0.453 153 E N 8.674 128.368 120.200 -0.843 0.000 2.186 153 E HA 0.471 4.805 4.350 -0.028 0.000 0.255 153 E C -2.349 173.825 176.600 -0.711 0.000 0.881 153 E CA -2.867 53.135 56.400 -0.662 0.000 0.752 153 E CB 1.644 31.015 29.700 -0.549 0.000 1.176 153 E HN 0.262 nan 8.360 nan 0.000 0.421 154 P HA -0.107 nan 4.420 nan 0.000 0.218 154 P C 0.357 177.542 177.300 -0.193 0.000 1.146 154 P CA 1.035 63.958 63.100 -0.295 0.000 0.813 154 P CB 0.375 32.063 31.700 -0.019 0.000 0.778 155 D N -1.876 118.380 120.400 -0.240 0.000 2.339 155 D HA -0.003 4.620 4.640 -0.028 0.000 0.217 155 D C -0.084 176.108 176.300 -0.181 0.000 1.050 155 D CA -0.214 53.702 54.000 -0.140 0.000 0.856 155 D CB -0.509 40.279 40.800 -0.021 0.000 0.922 155 D HN -0.014 nan 8.370 nan 0.000 0.518 156 c N 0.436 118.828 118.600 -0.346 0.000 2.657 156 c HA 0.307 4.860 4.570 -0.028 0.000 0.420 156 c C 0.639 174.675 174.090 -0.090 0.000 1.323 156 c CA -0.184 55.990 56.329 -0.258 0.000 1.894 156 c CB -0.252 41.955 42.510 -0.506 0.000 2.681 156 c HN 0.290 nan 8.230 nan 0.000 0.613 157 S N 2.343 118.040 115.700 -0.005 0.000 2.541 157 S HA 0.301 4.754 4.470 -0.028 0.000 0.283 157 S C 0.752 175.340 174.600 -0.020 0.000 1.196 157 S CA -0.440 57.763 58.200 0.005 0.000 1.062 157 S CB 1.210 64.428 63.200 0.030 0.000 1.009 157 S HN 0.835 nan 8.310 nan 0.000 0.502 158 S N 2.907 118.606 115.700 -0.002 0.000 2.556 158 S HA 0.221 4.674 4.470 -0.028 0.000 0.216 158 S C 1.006 175.606 174.600 -0.001 0.000 0.970 158 S CA -0.202 58.000 58.200 0.003 0.000 0.912 158 S CB 0.060 63.277 63.200 0.028 0.000 0.790 158 S HN 0.714 nan 8.310 nan 0.000 0.504 159 E N 0.685 120.884 120.200 -0.002 0.000 2.536 159 E HA 0.133 4.466 4.350 -0.028 0.000 0.220 159 E C -0.767 175.824 176.600 -0.015 0.000 0.876 159 E CA 0.307 56.703 56.400 -0.007 0.000 1.190 159 E CB 0.580 30.280 29.700 0.000 0.000 1.191 159 E HN 0.332 nan 8.360 nan 0.000 0.557 160 D N 1.334 121.726 120.400 -0.014 0.000 2.460 160 D HA 0.302 4.925 4.640 -0.028 0.000 0.232 160 D C -0.312 175.971 176.300 -0.028 0.000 1.079 160 D CA -0.222 53.766 54.000 -0.020 0.000 0.864 160 D CB 1.149 41.941 40.800 -0.013 0.000 1.048 160 D HN -0.093 nan 8.370 nan 0.000 0.523 161 M N 1.554 121.130 119.600 -0.040 0.000 2.336 161 M HA 0.175 4.639 4.480 -0.028 0.000 0.342 161 M C 0.419 176.693 176.300 -0.043 0.000 1.128 161 M CA -0.550 54.720 55.300 -0.050 0.000 1.016 161 M CB 1.654 34.215 32.600 -0.065 0.000 1.665 161 M HN 0.080 nan 8.290 nan 0.000 0.445 162 D N -0.962 119.418 120.400 -0.033 0.000 2.503 162 D HA 0.145 4.769 4.640 -0.028 0.000 0.218 162 D C -0.433 175.901 176.300 0.058 0.000 1.183 162 D CA 0.075 54.070 54.000 -0.008 0.000 0.827 162 D CB 0.091 40.873 40.800 -0.031 0.000 1.034 162 D HN 0.512 nan 8.370 nan 0.000 0.510 163 H N -0.451 118.556 119.070 -0.105 0.000 2.996 163 H HA 0.653 5.228 4.556 0.033 0.000 0.368 163 H C -0.952 174.312 175.328 -0.108 0.000 1.185 163 H CA -0.767 55.220 56.048 -0.101 0.000 1.160 163 H CB 2.099 31.737 29.762 -0.207 0.000 1.820 163 H HN 0.011 nan 8.280 nan 0.000 0.547 164 G N 2.580 111.231 108.800 -0.249 0.000 2.416 164 G HA2 0.588 4.532 3.960 -0.028 0.000 0.324 164 G HA3 0.588 4.532 3.960 -0.028 0.000 0.324 164 G C -0.743 173.867 174.900 -0.483 0.000 1.194 164 G CA -0.027 44.910 45.100 -0.271 0.000 0.922 164 G HN 0.729 nan 8.290 nan 0.000 0.467 165 V N 0.132 119.820 119.914 -0.378 0.000 3.087 165 V HA 0.882 4.986 4.120 -0.028 0.000 0.311 165 V C -1.241 174.759 176.094 -0.158 0.000 1.333 165 V CA -1.298 60.796 62.300 -0.342 0.000 1.054 165 V CB 1.614 33.188 31.823 -0.415 0.000 1.123 165 V HN 0.793 nan 8.190 nan 0.000 0.473 166 L N 0.414 121.576 121.223 -0.103 0.000 2.439 166 L HA 0.764 5.088 4.340 -0.028 0.000 0.270 166 L C -0.906 175.995 176.870 0.052 0.000 0.972 166 L CA -0.308 54.527 54.840 -0.008 0.000 0.836 166 L CB 1.868 43.938 42.059 0.019 0.000 1.255 166 L HN 0.621 nan 8.230 nan 0.000 0.404 167 V N 5.898 125.858 119.914 0.077 0.000 2.408 167 V HA 0.173 4.277 4.120 -0.028 0.000 0.267 167 V C 0.969 177.218 176.094 0.259 0.000 1.047 167 V CA 0.242 62.642 62.300 0.167 0.000 0.937 167 V CB 1.330 33.212 31.823 0.098 0.000 0.999 167 V HN 0.695 nan 8.190 nan 0.000 0.472 168 V N 2.453 122.567 119.914 0.333 0.000 3.621 168 V HA 0.773 4.876 4.120 -0.028 0.000 0.285 168 V C 0.662 176.977 176.094 0.368 0.000 1.346 168 V CA 0.960 63.492 62.300 0.388 0.000 1.104 168 V CB -0.141 31.907 31.823 0.376 0.000 0.913 168 V HN 1.006 nan 8.190 nan 0.000 0.432 169 G N -0.157 108.838 108.800 0.324 0.000 2.317 169 G HA2 0.506 4.450 3.960 -0.028 0.000 0.293 169 G HA3 0.506 4.450 3.960 -0.028 0.000 0.293 169 G C -1.598 173.452 174.900 0.249 0.000 1.287 169 G CA -0.158 44.996 45.100 0.089 0.000 0.850 169 G HN 1.054 nan 8.290 nan 0.000 0.515 170 Y N -2.368 117.940 120.300 0.012 0.000 2.656 170 Y HA 0.901 5.430 4.550 -0.035 0.000 0.334 170 Y C 0.253 175.883 175.900 -0.450 0.000 1.179 170 Y CA -0.709 57.275 58.100 -0.194 0.000 1.050 170 Y CB 1.197 39.474 38.460 -0.304 0.000 1.308 170 Y HN 1.833 nan 8.280 nan 0.000 0.456 171 G N 0.316 108.690 108.800 -0.711 0.000 2.494 171 G HA2 0.576 4.519 3.960 -0.028 0.000 0.308 171 G HA3 0.576 4.519 3.960 -0.028 0.000 0.308 171 G C -2.151 172.249 174.900 -0.833 0.000 1.263 171 G CA -0.445 44.196 45.100 -0.765 0.000 0.840 171 G HN 1.246 nan 8.290 nan 0.000 0.479 172 F N -0.726 118.987 119.950 -0.395 0.000 2.645 172 F HA 0.883 5.394 4.527 -0.027 0.000 0.310 172 F C -0.835 175.056 175.800 0.152 0.000 1.102 172 F CA -1.123 56.816 58.000 -0.103 0.000 0.952 172 F CB 2.015 40.957 39.000 -0.096 0.000 1.326 172 F HN 0.764 nan 8.300 nan 0.000 0.456 173 E N 0.557 120.988 120.200 0.385 0.000 2.343 173 E HA 0.462 4.795 4.350 -0.028 0.000 0.278 173 E C -1.603 175.139 176.600 0.236 0.000 0.910 173 E CA -1.164 55.394 56.400 0.264 0.000 0.757 173 E CB 1.922 31.721 29.700 0.165 0.000 1.218 173 E HN 0.549 nan 8.360 nan 0.000 0.435 174 S N 1.350 117.162 115.700 0.186 0.000 2.549 174 S HA 0.222 4.675 4.470 -0.028 0.000 0.286 174 S C -0.122 174.520 174.600 0.071 0.000 1.314 174 S CA 0.197 58.462 58.200 0.109 0.000 1.062 174 S CB 0.884 64.132 63.200 0.080 0.000 0.865 174 S HN 0.555 nan 8.310 nan 0.000 0.498 175 T N 0.524 115.104 114.554 0.045 0.000 2.896 175 T HA 0.284 4.618 4.350 -0.028 0.000 0.297 175 T C 1.096 175.798 174.700 0.004 0.000 1.108 175 T CA -0.831 61.284 62.100 0.025 0.000 1.004 175 T CB 1.074 69.957 68.868 0.025 0.000 1.159 175 T HN 0.654 nan 8.240 nan 0.000 0.499 176 E N 1.444 121.643 120.200 -0.002 0.000 2.204 176 E HA -0.085 4.248 4.350 -0.028 0.000 0.195 176 E C 1.467 178.054 176.600 -0.021 0.000 0.990 176 E CA 1.708 58.102 56.400 -0.010 0.000 0.821 176 E CB -0.284 29.410 29.700 -0.009 0.000 0.750 176 E HN 0.548 nan 8.360 nan 0.000 0.477 177 S N 0.064 115.746 115.700 -0.030 0.000 2.540 177 S HA 0.092 4.546 4.470 -0.028 0.000 0.218 177 S C 0.048 174.614 174.600 -0.057 0.000 0.977 177 S CA 0.131 58.302 58.200 -0.050 0.000 0.918 177 S CB 0.137 63.293 63.200 -0.073 0.000 0.806 177 S HN 0.029 nan 8.310 nan 0.000 0.496 178 D N 1.483 121.858 120.400 -0.040 0.000 3.012 178 D HA -0.110 4.514 4.640 -0.028 0.000 0.222 178 D C -1.269 174.997 176.300 -0.058 0.000 1.167 178 D CA 1.079 55.053 54.000 -0.043 0.000 0.854 178 D CB -1.502 39.270 40.800 -0.048 0.000 1.107 178 D HN 0.565 nan 8.370 nan 0.000 0.421 179 D N 0.571 120.931 120.400 -0.067 0.000 2.467 179 D HA 0.165 4.789 4.640 -0.028 0.000 0.220 179 D C 1.124 177.416 176.300 -0.013 0.000 1.103 179 D CA -0.373 53.577 54.000 -0.084 0.000 0.886 179 D CB 0.557 41.254 40.800 -0.173 0.000 1.025 179 D HN 0.071 nan 8.370 nan 0.000 0.514 180 N N 1.047 119.757 118.700 0.015 0.000 2.227 180 N HA 0.014 4.737 4.740 -0.028 0.000 0.196 180 N C 0.126 175.730 175.510 0.156 0.000 1.142 180 N CA 0.121 53.228 53.050 0.096 0.000 0.887 180 N CB 1.369 39.905 38.487 0.082 0.000 1.022 180 N HN 0.242 nan 8.380 nan 0.000 0.500 181 K N 0.877 121.314 120.400 0.062 0.000 2.130 181 K HA 0.318 4.621 4.320 -0.028 0.000 0.268 181 K C -0.947 175.664 176.600 0.018 0.000 0.983 181 K CA -0.561 55.713 56.287 -0.022 0.000 0.893 181 K CB 1.272 33.683 32.500 -0.148 0.000 1.066 181 K HN 0.021 nan 8.250 nan 0.000 0.450 182 Y N -1.600 118.651 120.300 -0.082 0.000 2.615 182 Y HA 0.531 5.060 4.550 -0.035 0.000 0.341 182 Y C -1.510 174.321 175.900 -0.114 0.000 1.089 182 Y CA -1.670 56.400 58.100 -0.049 0.000 1.049 182 Y CB 0.678 39.188 38.460 0.083 0.000 1.296 182 Y HN 0.485 nan 8.280 nan 0.000 0.470 183 W N 2.748 124.273 121.300 0.376 0.000 2.417 183 W HA 0.575 5.233 4.660 -0.004 0.000 0.317 183 W C -0.655 176.124 176.519 0.433 0.000 1.121 183 W CA -0.817 56.726 57.345 0.331 0.000 1.208 183 W CB 1.476 31.090 29.460 0.255 0.000 1.253 183 W HN 0.422 nan 8.180 nan 0.000 0.533 184 L N 4.553 126.163 121.223 0.646 0.000 2.283 184 L HA 0.416 4.740 4.340 -0.028 0.000 0.287 184 L C -0.723 176.422 176.870 0.457 0.000 1.073 184 L CA -0.404 54.743 54.840 0.511 0.000 0.822 184 L CB 0.267 42.550 42.059 0.374 0.000 1.186 184 L HN 0.181 nan 8.230 nan 0.000 0.436 185 V N 5.555 125.711 119.914 0.405 0.000 2.487 185 V HA 0.291 4.395 4.120 -0.028 0.000 0.298 185 V C 0.030 176.174 176.094 0.083 0.000 1.028 185 V CA -0.883 61.565 62.300 0.246 0.000 0.860 185 V CB 2.029 33.952 31.823 0.167 0.000 0.991 185 V HN 0.610 nan 8.190 nan 0.000 0.427 186 K N 4.059 124.392 120.400 -0.112 0.000 2.276 186 K HA 0.316 4.619 4.320 -0.028 0.000 0.285 186 K C -0.255 176.107 176.600 -0.398 0.000 1.062 186 K CA -0.318 55.586 56.287 -0.638 0.000 0.918 186 K CB 0.639 32.903 32.500 -0.393 0.000 1.055 186 K HN 0.706 nan 8.250 nan 0.000 0.477 187 N N 0.796 119.242 118.700 -0.423 0.000 2.530 187 N HA 0.216 4.939 4.740 -0.028 0.000 0.283 187 N C -0.835 174.466 175.510 -0.348 0.000 1.238 187 N CA -0.529 52.270 53.050 -0.418 0.000 0.971 187 N CB 1.436 39.578 38.487 -0.575 0.000 1.195 187 N HN 0.526 nan 8.380 nan 0.000 0.583 188 S N -0.275 115.213 115.700 -0.353 0.000 2.558 188 S HA 0.298 4.752 4.470 -0.028 0.000 0.238 188 S C -0.659 173.885 174.600 -0.093 0.000 1.183 188 S CA -0.668 57.336 58.200 -0.325 0.000 1.185 188 S CB -0.576 62.300 63.200 -0.539 0.000 1.003 188 S HN 0.537 nan 8.310 nan 0.000 0.478 189 W N 1.988 123.095 121.300 -0.320 0.000 2.771 189 W HA 0.616 5.275 4.660 -0.003 0.000 0.412 189 W C 1.035 177.472 176.519 -0.136 0.000 0.965 189 W CA -0.561 56.605 57.345 -0.299 0.000 2.045 189 W CB -0.072 29.093 29.460 -0.492 0.000 1.176 189 W HN 0.793 nan 8.180 nan 0.000 0.634 190 G N 0.811 109.659 108.800 0.079 0.000 2.758 190 G HA2 -0.272 3.672 3.960 -0.028 0.000 0.686 190 G HA3 -0.272 3.672 3.960 -0.028 0.000 0.686 190 G C 0.605 175.599 174.900 0.157 0.000 1.389 190 G CA -0.322 44.833 45.100 0.091 0.000 0.845 190 G HN 0.251 nan 8.290 nan 0.000 0.572 191 E N -0.199 120.076 120.200 0.124 0.000 2.347 191 E HA -0.053 4.281 4.350 -0.028 0.000 0.196 191 E C 2.076 178.760 176.600 0.140 0.000 1.008 191 E CA 0.932 57.415 56.400 0.137 0.000 0.852 191 E CB 0.216 29.979 29.700 0.105 0.000 0.783 191 E HN 0.680 nan 8.360 nan 0.000 0.505 192 E N 0.359 120.644 120.200 0.141 0.000 2.170 192 E HA -0.113 4.221 4.350 -0.028 0.000 0.191 192 E C 0.355 177.033 176.600 0.130 0.000 0.981 192 E CA -0.092 56.373 56.400 0.108 0.000 0.830 192 E CB 0.120 29.869 29.700 0.082 0.000 0.775 192 E HN 0.144 nan 8.360 nan 0.000 0.470 193 W N 1.567 122.895 121.300 0.046 0.000 2.190 193 W HA 0.324 4.970 4.660 -0.024 0.000 0.330 193 W C 0.892 177.441 176.519 0.050 0.000 1.299 193 W CA 1.619 58.999 57.345 0.060 0.000 1.215 193 W CB 0.419 29.979 29.460 0.165 0.000 1.147 193 W HN 0.399 nan 8.180 nan 0.000 0.563 194 G N 4.337 112.430 108.800 -1.179 0.000 2.552 194 G HA2 -0.362 3.582 3.960 -0.028 0.000 0.265 194 G HA3 -0.362 3.582 3.960 -0.028 0.000 0.265 194 G C -0.345 174.312 174.900 -0.405 0.000 1.234 194 G CA 0.225 44.660 45.100 -1.108 0.000 0.944 194 G HN 1.093 nan 8.290 nan 0.000 0.568 195 M N 1.946 121.464 119.600 -0.136 0.000 2.495 195 M HA 0.494 4.957 4.480 -0.028 0.000 0.346 195 M C 1.195 177.553 176.300 0.097 0.000 1.251 195 M CA 1.027 56.307 55.300 -0.034 0.000 1.249 195 M CB -0.527 32.092 32.600 0.032 0.000 1.229 195 M HN 2.620 nan 8.290 nan 0.000 0.450 196 G N 2.203 111.045 108.800 0.069 0.000 2.225 196 G HA2 -0.238 3.706 3.960 -0.028 0.000 0.267 196 G HA3 -0.238 3.706 3.960 -0.028 0.000 0.267 196 G C 0.747 175.804 174.900 0.262 0.000 1.024 196 G CA 0.303 45.492 45.100 0.149 0.000 0.784 196 G HN 1.668 nan 8.290 nan 0.000 0.507 197 G N -2.895 106.057 108.800 0.254 0.000 2.175 197 G HA2 -0.209 3.734 3.960 -0.028 0.000 0.244 197 G HA3 -0.209 3.734 3.960 -0.028 0.000 0.244 197 G C 0.258 175.272 174.900 0.191 0.000 0.982 197 G CA 0.769 46.046 45.100 0.296 0.000 0.641 197 G HN 1.244 nan 8.290 nan 0.000 0.527 198 Y N -1.172 119.240 120.300 0.187 0.000 2.602 198 Y HA 0.732 5.282 4.550 -0.001 0.000 0.330 198 Y C 0.294 176.268 175.900 0.123 0.000 1.114 198 Y CA -0.510 57.684 58.100 0.156 0.000 1.182 198 Y CB 2.310 40.823 38.460 0.088 0.000 1.305 198 Y HN 0.426 nan 8.280 nan 0.000 0.502 199 V N 2.201 122.223 119.914 0.179 0.000 2.733 199 V HA 0.471 4.575 4.120 -0.028 0.000 0.306 199 V C -1.605 174.474 176.094 -0.026 0.000 1.084 199 V CA -1.129 61.059 62.300 -0.186 0.000 0.905 199 V CB 1.678 33.210 31.823 -0.485 0.000 1.010 199 V HN 0.713 nan 8.190 nan 0.000 0.424 200 K N 7.611 127.978 120.400 -0.056 0.000 2.284 200 K HA 0.556 4.860 4.320 -0.028 0.000 0.287 200 K C -0.338 176.371 176.600 0.180 0.000 1.081 200 K CA -0.038 56.273 56.287 0.040 0.000 0.910 200 K CB 0.990 33.262 32.500 -0.380 0.000 1.088 200 K HN 0.661 nan 8.250 nan 0.000 0.478 201 M N 2.206 122.028 119.600 0.371 0.000 2.318 201 M HA 0.319 4.783 4.480 -0.028 0.000 0.347 201 M C 0.224 176.841 176.300 0.528 0.000 1.175 201 M CA -0.866 54.730 55.300 0.495 0.000 1.075 201 M CB 1.632 34.549 32.600 0.528 0.000 1.614 201 M HN 0.609 nan 8.290 nan 0.000 0.456 202 A N 3.205 126.309 122.820 0.473 0.000 2.546 202 A HA 0.152 4.455 4.320 -0.028 0.000 0.243 202 A C -0.109 177.677 177.584 0.336 0.000 1.063 202 A CA 0.287 52.498 52.037 0.290 0.000 0.757 202 A CB 0.015 19.063 19.000 0.080 0.000 0.991 202 A HN 0.831 nan 8.150 nan 0.000 0.503 203 K N 1.939 122.393 120.400 0.090 0.000 2.270 203 K HA 0.396 4.700 4.320 -0.028 0.000 0.255 203 K C -0.966 175.598 176.600 -0.060 0.000 0.936 203 K CA -0.495 55.709 56.287 -0.139 0.000 0.809 203 K CB 0.765 32.757 32.500 -0.846 0.000 1.131 203 K HN 0.700 nan 8.250 nan 0.000 0.427 204 D N 2.874 123.303 120.400 0.048 0.000 2.835 204 D HA -0.143 4.481 4.640 -0.028 0.000 0.230 204 D C -0.836 175.496 176.300 0.053 0.000 1.130 204 D CA 0.779 54.801 54.000 0.037 0.000 0.738 204 D CB -0.546 40.217 40.800 -0.062 0.000 1.090 204 D HN 0.665 nan 8.370 nan 0.000 0.433 205 R N 0.349 120.924 120.500 0.124 0.000 2.835 205 R HA 0.269 4.593 4.340 -0.028 0.000 0.290 205 R C 0.188 176.610 176.300 0.203 0.000 1.410 205 R CA -0.692 55.480 56.100 0.120 0.000 1.590 205 R CB 0.615 30.964 30.300 0.081 0.000 1.288 205 R HN 0.059 nan 8.270 nan 0.000 0.637 206 R N 1.530 122.125 120.500 0.159 0.000 3.264 206 R HA -0.235 4.089 4.340 -0.028 0.000 0.251 206 R C -0.384 176.029 176.300 0.187 0.000 0.971 206 R CA 0.614 56.807 56.100 0.155 0.000 0.658 206 R CB -1.522 28.856 30.300 0.129 0.000 1.095 206 R HN 0.690 nan 8.270 nan 0.000 0.443 207 N N 0.399 119.228 118.700 0.216 0.000 2.714 207 N HA -0.230 4.493 4.740 -0.028 0.000 0.253 207 N C -0.379 175.266 175.510 0.226 0.000 1.024 207 N CA 1.396 54.572 53.050 0.209 0.000 0.726 207 N CB -0.773 37.790 38.487 0.128 0.000 0.908 207 N HN 0.590 nan 8.380 nan 0.000 0.542 208 H N 0.681 119.869 119.070 0.197 0.000 3.157 208 H HA 0.140 4.679 4.556 -0.029 0.000 0.299 208 H C 1.209 176.620 175.328 0.139 0.000 0.961 208 H CA 1.484 57.639 56.048 0.177 0.000 1.428 208 H CB -0.069 29.853 29.762 0.267 0.000 1.459 208 H HN 0.462 nan 8.280 nan 0.000 0.566 209 c N 3.049 121.464 118.600 -0.308 0.000 4.400 209 c HA -0.178 4.375 4.570 -0.028 0.000 0.275 209 c C 1.757 175.801 174.090 -0.076 0.000 1.391 209 c CA 1.173 57.369 56.329 -0.220 0.000 1.816 209 c CB -2.237 40.143 42.510 -0.217 0.000 1.404 209 c HN 1.510 nan 8.230 nan 0.000 0.754 210 G N -0.491 108.294 108.800 -0.025 0.000 2.143 210 G HA2 -0.353 3.591 3.960 -0.028 0.000 0.248 210 G HA3 -0.353 3.591 3.960 -0.028 0.000 0.248 210 G C 0.578 175.451 174.900 -0.045 0.000 0.991 210 G CA 0.520 45.608 45.100 -0.021 0.000 0.689 210 G HN 0.945 nan 8.290 nan 0.000 0.522 211 I N -0.078 120.465 120.570 -0.045 0.000 2.315 211 I HA -0.094 4.060 4.170 -0.028 0.000 0.251 211 I C 2.516 178.523 176.117 -0.184 0.000 1.125 211 I CA 2.325 63.543 61.300 -0.137 0.000 1.392 211 I CB 0.002 37.887 38.000 -0.192 0.000 1.065 211 I HN 0.436 nan 8.210 nan 0.000 0.424 212 A N -1.304 121.449 122.820 -0.110 0.000 2.308 212 A HA 0.105 4.408 4.320 -0.028 0.000 0.217 212 A C 2.057 179.617 177.584 -0.041 0.000 1.216 212 A CA 0.489 52.473 52.037 -0.089 0.000 0.864 212 A CB -0.181 18.805 19.000 -0.025 0.000 0.902 212 A HN 0.387 nan 8.150 nan 0.000 0.499 213 S N -0.251 115.426 115.700 -0.038 0.000 2.489 213 S HA 0.296 4.749 4.470 -0.028 0.000 0.228 213 S C 1.006 175.586 174.600 -0.034 0.000 0.995 213 S CA 0.831 59.016 58.200 -0.025 0.000 0.934 213 S CB 0.170 63.356 63.200 -0.022 0.000 0.771 213 S HN 0.898 nan 8.310 nan 0.000 0.522 214 A N 0.812 123.601 122.820 -0.052 0.000 3.448 214 A HA 0.718 5.022 4.320 -0.028 0.000 0.232 214 A C -0.146 177.405 177.584 -0.054 0.000 1.018 214 A CA -0.384 51.618 52.037 -0.059 0.000 0.996 214 A CB 0.021 18.968 19.000 -0.088 0.000 1.283 214 A HN 0.304 nan 8.150 nan 0.000 0.586 215 A N 0.916 123.721 122.820 -0.026 0.000 2.301 215 A HA 0.911 5.214 4.320 -0.028 0.000 0.312 215 A C 0.361 177.986 177.584 0.069 0.000 1.182 215 A CA 0.287 52.326 52.037 0.002 0.000 0.826 215 A CB 0.600 19.588 19.000 -0.021 0.000 1.134 215 A HN 1.823 nan 8.150 nan 0.000 0.501 216 S N 0.293 116.072 115.700 0.132 0.000 2.611 216 S HA 0.806 5.260 4.470 -0.028 0.000 0.268 216 S C -1.083 173.684 174.600 0.279 0.000 1.156 216 S CA -0.571 57.733 58.200 0.174 0.000 0.817 216 S CB 0.890 64.187 63.200 0.162 0.000 1.122 216 S HN 1.795 nan 8.310 nan 0.000 0.466 217 Y N -2.049 118.293 120.300 0.069 0.000 2.552 217 Y HA 0.844 5.368 4.550 -0.044 0.000 0.337 217 Y C -3.369 172.286 175.900 -0.409 0.000 1.094 217 Y CA -2.497 55.509 58.100 -0.157 0.000 1.028 217 Y CB 1.063 39.469 38.460 -0.091 0.000 1.321 217 Y HN 0.580 nan 8.280 nan 0.000 0.456 218 P HA 0.130 nan 4.420 nan 0.000 0.275 218 P C -0.414 176.795 177.300 -0.152 0.000 1.228 218 P CA -0.095 62.602 63.100 -0.672 0.000 0.786 218 P CB 1.373 32.593 31.700 -0.800 0.000 0.927 219 T N -0.007 114.476 114.554 -0.117 0.000 2.733 219 T HA 0.465 4.799 4.350 -0.028 0.000 0.294 219 T C 0.228 174.913 174.700 -0.024 0.000 0.956 219 T CA -0.516 61.566 62.100 -0.030 0.000 0.987 219 T CB 0.067 68.896 68.868 -0.064 0.000 0.920 219 T HN 0.121 nan 8.240 nan 0.000 0.470 220 V N 0.000 119.911 119.914 -0.005 0.000 2.409 220 V HA 0.000 4.104 4.120 -0.028 0.000 0.244 220 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 220 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556