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 2otp_1_B DATA FIRST_RESID 3 DATA SEQUENCE LPKPTLWAEP GSVIIQGSPV TLRcQGSLQA EEYHLYRENK SASWVRRIQE DATA SEQUENCE PGKNGQFPIP SITWEHAGRY HcQYYSHNHS SEYSDPLELV VTGAYSKPTL DATA SEQUENCE SALPSPVVTL GGNVTLQCVS QVAFDGFILc KEGEDEHPQc LNSHSHARGW DATA SEQUENCE SWAIFSVGPV SPSRRWSYRC YAYDSNSPYV WSLPSDLLEL LVPG 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.872 176.870 0.003 0.000 1.165 3 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 3 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 4 P HA -0.035 nan 4.420 nan 0.000 0.267 4 P C -0.550 176.828 177.300 0.129 0.000 1.201 4 P CA 0.406 63.574 63.100 0.114 0.000 0.775 4 P CB 0.343 32.132 31.700 0.149 0.000 0.854 5 K N 3.507 123.951 120.400 0.074 0.000 2.368 5 K HA 0.174 4.491 4.320 -0.005 0.000 0.282 5 K C -2.059 174.650 176.600 0.183 0.000 1.035 5 K CA -1.453 54.871 56.287 0.062 0.000 0.973 5 K CB 0.017 32.523 32.500 0.011 0.000 0.957 5 K HN 0.330 nan 8.250 nan 0.000 0.474 6 P HA 0.163 nan 4.420 nan 0.000 0.278 6 P C -1.175 176.257 177.300 0.221 0.000 1.266 6 P CA -0.380 62.919 63.100 0.332 0.000 0.807 6 P CB 1.011 32.997 31.700 0.478 0.000 1.094 7 T N -1.585 113.117 114.554 0.247 0.000 3.109 7 T HA 0.530 4.877 4.350 -0.005 0.000 0.311 7 T C -0.582 174.340 174.700 0.370 0.000 1.011 7 T CA -0.785 61.448 62.100 0.222 0.000 1.026 7 T CB 0.429 69.371 68.868 0.124 0.000 1.047 7 T HN 0.404 nan 8.240 nan 0.000 0.448 8 L N 3.634 125.050 121.223 0.323 0.000 2.360 8 L HA 1.047 5.384 4.340 -0.005 0.000 0.271 8 L C -0.933 176.180 176.870 0.405 0.000 1.057 8 L CA -0.390 54.648 54.840 0.329 0.000 0.803 8 L CB 1.101 43.234 42.059 0.124 0.000 1.207 8 L HN 0.998 nan 8.230 nan 0.000 0.445 9 W N 2.766 124.048 121.300 -0.029 0.000 3.248 9 W HA 0.835 5.492 4.660 -0.005 0.000 0.311 9 W C -1.591 174.883 176.519 -0.075 0.000 1.258 9 W CA -0.872 56.445 57.345 -0.047 0.000 1.191 9 W CB 0.527 29.973 29.460 -0.023 0.000 1.389 9 W HN 0.818 nan 8.180 nan 0.000 0.561 10 A N 1.641 124.405 122.820 -0.092 0.000 2.316 10 A HA 0.362 4.679 4.320 -0.005 0.000 0.284 10 A C 0.620 178.100 177.584 -0.172 0.000 1.115 10 A CA -0.113 51.791 52.037 -0.222 0.000 0.812 10 A CB 1.223 20.133 19.000 -0.150 0.000 1.064 10 A HN 0.930 nan 8.150 nan 0.000 0.489 11 E N 1.160 121.217 120.200 -0.239 0.000 2.057 11 E HA -0.016 4.331 4.350 -0.005 0.000 0.190 11 E C -0.685 175.853 176.600 -0.103 0.000 0.969 11 E CA 0.525 56.848 56.400 -0.129 0.000 0.812 11 E CB -0.253 29.347 29.700 -0.166 0.000 0.777 11 E HN 0.678 nan 8.360 nan 0.000 0.455 12 P HA 0.132 nan 4.420 nan 0.000 0.245 12 P C 0.076 177.210 177.300 -0.277 0.000 1.212 12 P CA 0.757 63.743 63.100 -0.190 0.000 0.774 12 P CB 0.620 32.216 31.700 -0.174 0.000 0.999 13 G N -0.216 108.468 108.800 -0.193 0.000 2.406 13 G HA2 -0.042 3.915 3.960 -0.005 0.000 0.680 13 G HA3 -0.042 3.915 3.960 -0.005 0.000 0.680 13 G C 0.305 175.178 174.900 -0.045 0.000 1.338 13 G CA -0.000 45.022 45.100 -0.129 0.000 0.941 13 G HN 0.055 nan 8.290 nan 0.000 0.633 14 S N -1.506 114.223 115.700 0.048 0.000 2.486 14 S HA 0.340 4.807 4.470 -0.005 0.000 0.220 14 S C 0.849 175.439 174.600 -0.016 0.000 1.011 14 S CA 1.424 59.615 58.200 -0.015 0.000 0.921 14 S CB 0.109 63.315 63.200 0.011 0.000 0.785 14 S HN 1.454 nan 8.310 nan 0.000 0.517 15 V N 2.843 122.788 119.914 0.051 0.000 2.409 15 V HA 0.634 4.750 4.120 -0.005 0.000 0.291 15 V C -0.767 175.341 176.094 0.024 0.000 1.020 15 V CA -0.744 61.572 62.300 0.027 0.000 0.848 15 V CB 1.043 32.891 31.823 0.042 0.000 0.990 15 V HN 0.371 nan 8.190 nan 0.000 0.430 16 I N 4.634 125.183 120.570 -0.034 0.000 3.074 16 I HA 0.655 4.822 4.170 -0.005 0.000 0.310 16 I C -0.327 175.742 176.117 -0.080 0.000 1.153 16 I CA -0.877 60.385 61.300 -0.063 0.000 0.993 16 I CB 1.962 39.894 38.000 -0.115 0.000 1.237 16 I HN 0.595 nan 8.210 nan 0.000 0.443 17 I N -0.686 119.833 120.570 -0.085 0.000 2.783 17 I HA 0.659 4.826 4.170 -0.005 0.000 0.312 17 I C 0.084 176.093 176.117 -0.179 0.000 0.988 17 I CA -0.932 60.309 61.300 -0.097 0.000 1.182 17 I CB 0.544 38.515 38.000 -0.048 0.000 1.368 17 I HN 0.518 nan 8.210 nan 0.000 0.511 18 Q N 2.067 121.728 119.800 -0.232 0.000 2.364 18 Q HA 0.419 4.756 4.340 -0.005 0.000 0.267 18 Q C 0.909 176.801 176.000 -0.179 0.000 0.999 18 Q CA 1.534 57.144 55.803 -0.321 0.000 0.886 18 Q CB 0.720 29.229 28.738 -0.381 0.000 1.243 18 Q HN 1.137 nan 8.270 nan 0.000 0.415 19 G N 1.982 110.675 108.800 -0.179 0.000 2.176 19 G HA2 -0.220 3.736 3.960 -0.005 0.000 0.253 19 G HA3 -0.220 3.736 3.960 -0.005 0.000 0.253 19 G C -0.193 174.639 174.900 -0.113 0.000 0.979 19 G CA 0.249 45.278 45.100 -0.118 0.000 0.641 19 G HN 0.632 nan 8.290 nan 0.000 0.530 20 S N 1.458 117.076 115.700 -0.136 0.000 2.501 20 S HA 0.691 5.158 4.470 -0.005 0.000 0.301 20 S C -2.603 171.909 174.600 -0.147 0.000 1.096 20 S CA -1.179 56.947 58.200 -0.124 0.000 1.063 20 S CB 2.560 65.692 63.200 -0.112 0.000 1.042 20 S HN 0.164 nan 8.310 nan 0.000 0.494 21 P HA 0.298 nan 4.420 nan 0.000 0.276 21 P C -1.252 175.947 177.300 -0.169 0.000 1.230 21 P CA -0.383 62.627 63.100 -0.150 0.000 0.776 21 P CB 0.442 32.065 31.700 -0.128 0.000 0.888 22 V N 3.536 123.332 119.914 -0.195 0.000 2.409 22 V HA 0.471 4.588 4.120 -0.005 0.000 0.291 22 V C -0.131 175.828 176.094 -0.225 0.000 1.020 22 V CA -0.308 61.863 62.300 -0.215 0.000 0.848 22 V CB 1.689 33.364 31.823 -0.247 0.000 0.990 22 V HN 0.526 nan 8.190 nan 0.000 0.430 23 T N 5.544 119.963 114.554 -0.225 0.000 2.930 23 T HA 0.618 4.965 4.350 -0.005 0.000 0.313 23 T C -0.463 174.063 174.700 -0.291 0.000 1.019 23 T CA -0.484 61.474 62.100 -0.236 0.000 1.004 23 T CB 0.789 69.533 68.868 -0.206 0.000 0.987 23 T HN 0.421 nan 8.240 nan 0.000 0.456 24 L N 2.238 123.276 121.223 -0.307 0.000 2.399 24 L HA 0.779 5.116 4.340 -0.005 0.000 0.266 24 L C 0.367 176.980 176.870 -0.427 0.000 1.114 24 L CA -1.022 53.592 54.840 -0.376 0.000 0.804 24 L CB 0.568 42.408 42.059 -0.365 0.000 1.146 24 L HN 0.385 nan 8.230 nan 0.000 0.451 25 R N 1.137 121.236 120.500 -0.668 0.000 2.564 25 R HA 0.532 4.869 4.340 -0.005 0.000 0.284 25 R C -1.700 174.183 176.300 -0.695 0.000 1.031 25 R CA -0.547 55.055 56.100 -0.829 0.000 0.904 25 R CB 2.027 31.526 30.300 -1.335 0.000 1.199 25 R HN 0.779 nan 8.270 nan 0.000 0.443 26 c N 4.641 123.104 118.600 -0.228 0.000 2.386 26 c HA 0.308 4.875 4.570 -0.005 0.000 0.318 26 c C 0.281 174.644 174.090 0.455 0.000 1.128 26 c CA -0.442 56.019 56.329 0.220 0.000 1.438 26 c CB 0.437 43.111 42.510 0.274 0.000 1.987 26 c HN 0.921 nan 8.230 nan 0.000 0.426 27 Q N 5.063 125.236 119.800 0.621 0.000 2.414 27 Q HA 0.699 5.036 4.340 -0.005 0.000 0.206 27 Q C 0.249 176.397 176.000 0.246 0.000 1.058 27 Q CA 0.579 56.642 55.803 0.433 0.000 1.025 27 Q CB 1.453 30.430 28.738 0.398 0.000 1.196 27 Q HN 0.933 nan 8.270 nan 0.000 0.586 28 G N 0.251 109.083 108.800 0.053 0.000 2.818 28 G HA2 0.251 4.208 3.960 -0.005 0.000 0.109 28 G HA3 0.251 4.208 3.960 -0.005 0.000 0.109 28 G C -1.320 173.458 174.900 -0.204 0.000 1.206 28 G CA -0.027 44.965 45.100 -0.181 0.000 1.243 28 G HN 0.752 nan 8.290 nan 0.000 0.609 29 S N 0.265 115.721 115.700 -0.407 0.000 2.593 29 S HA 0.545 5.012 4.470 -0.005 0.000 0.297 29 S C 0.939 175.439 174.600 -0.166 0.000 1.112 29 S CA -0.735 57.344 58.200 -0.201 0.000 1.043 29 S CB 1.770 64.893 63.200 -0.129 0.000 1.054 29 S HN 0.564 nan 8.310 nan 0.000 0.516 30 L N 0.931 122.111 121.223 -0.071 0.000 2.650 30 L HA -0.036 4.301 4.340 -0.005 0.000 0.235 30 L C 1.985 178.834 176.870 -0.036 0.000 1.149 30 L CA 0.404 55.220 54.840 -0.041 0.000 0.887 30 L CB -1.136 40.916 42.059 -0.010 0.000 1.021 30 L HN 0.770 nan 8.230 nan 0.000 0.441 31 Q N 0.832 120.601 119.800 -0.050 0.000 2.297 31 Q HA 0.239 4.576 4.340 -0.005 0.000 0.203 31 Q C 1.325 177.279 176.000 -0.078 0.000 0.931 31 Q CA 0.350 56.135 55.803 -0.030 0.000 0.885 31 Q CB -0.050 28.704 28.738 0.026 0.000 0.991 31 Q HN 0.351 nan 8.270 nan 0.000 0.498 32 A N 1.965 124.713 122.820 -0.120 0.000 2.641 32 A HA -0.122 4.195 4.320 -0.005 0.000 0.239 32 A C 0.737 178.282 177.584 -0.065 0.000 1.123 32 A CA 0.822 52.787 52.037 -0.120 0.000 0.822 32 A CB 0.190 19.004 19.000 -0.309 0.000 1.050 32 A HN 0.399 nan 8.150 nan 0.000 0.520 33 E N -0.651 119.539 120.200 -0.017 0.000 2.608 33 E HA 0.151 4.497 4.350 -0.005 0.000 0.204 33 E C 0.123 176.764 176.600 0.068 0.000 0.884 33 E CA 0.328 56.739 56.400 0.018 0.000 1.533 33 E CB 0.479 30.185 29.700 0.009 0.000 1.559 33 E HN 0.811 nan 8.360 nan 0.000 0.864 34 E N -0.737 119.519 120.200 0.094 0.000 2.442 34 E HA 0.613 4.959 4.350 -0.005 0.000 0.261 34 E C -1.257 175.439 176.600 0.160 0.000 0.935 34 E CA -0.653 55.858 56.400 0.185 0.000 0.856 34 E CB 2.180 31.986 29.700 0.176 0.000 1.571 34 E HN -0.158 nan 8.360 nan 0.000 0.431 35 Y N -1.083 119.448 120.300 0.384 0.000 2.818 35 Y HA 0.496 5.042 4.550 -0.005 0.000 0.322 35 Y C -0.884 175.303 175.900 0.479 0.000 1.323 35 Y CA -0.553 57.824 58.100 0.462 0.000 1.090 35 Y CB 2.248 41.046 38.460 0.562 0.000 1.328 35 Y HN 0.496 nan 8.280 nan 0.000 0.482 36 H N -0.127 119.254 119.070 0.519 0.000 3.079 36 H HA 0.580 5.133 4.556 -0.005 0.000 0.356 36 H C -1.600 173.837 175.328 0.181 0.000 1.221 36 H CA -0.485 55.768 56.048 0.340 0.000 1.185 36 H CB 1.544 31.481 29.762 0.291 0.000 1.882 36 H HN 0.495 nan 8.280 nan 0.000 0.543 37 L N 1.879 123.264 121.223 0.270 0.000 2.343 37 L HA 0.410 4.747 4.340 -0.005 0.000 0.264 37 L C 0.084 177.198 176.870 0.407 0.000 1.050 37 L CA -1.135 53.870 54.840 0.275 0.000 0.956 37 L CB 0.929 43.195 42.059 0.344 0.000 1.576 37 L HN 0.716 nan 8.230 nan 0.000 0.521 38 Y N 1.313 121.754 120.300 0.235 0.000 2.158 38 Y HA 0.416 4.963 4.550 -0.005 0.000 0.365 38 Y C -0.210 175.778 175.900 0.146 0.000 1.301 38 Y CA -0.850 57.340 58.100 0.150 0.000 1.735 38 Y CB 0.316 38.576 38.460 -0.333 0.000 1.509 38 Y HN 0.558 nan 8.280 nan 0.000 0.657 39 R N 0.107 120.484 120.500 -0.206 0.000 4.920 39 R HA 0.264 4.601 4.340 -0.005 0.000 0.241 39 R C -2.129 174.147 176.300 -0.039 0.000 0.971 39 R CA -0.264 55.621 56.100 -0.358 0.000 1.351 39 R CB 0.081 30.229 30.300 -0.254 0.000 1.208 39 R HN 0.899 nan 8.270 nan 0.000 0.653 40 E N 1.255 121.445 120.200 -0.017 0.000 2.573 40 E HA 0.372 4.718 4.350 -0.005 0.000 0.218 40 E C -0.010 176.590 176.600 -0.001 0.000 0.777 40 E CA -0.845 55.590 56.400 0.058 0.000 0.970 40 E CB 0.487 30.271 29.700 0.141 0.000 1.666 40 E HN 0.649 nan 8.360 nan 0.000 0.384 41 N N 0.650 119.362 118.700 0.020 0.000 2.289 41 N HA -0.076 4.661 4.740 -0.005 0.000 0.184 41 N C 0.139 175.642 175.510 -0.011 0.000 1.016 41 N CA 1.180 54.231 53.050 0.001 0.000 0.872 41 N CB 0.166 38.662 38.487 0.015 0.000 0.973 41 N HN 0.131 nan 8.380 nan 0.000 0.433 42 K N -0.571 119.827 120.400 -0.004 0.000 3.099 42 K HA 0.283 4.600 4.320 -0.005 0.000 0.197 42 K C -0.474 176.110 176.600 -0.026 0.000 1.114 42 K CA -0.069 56.207 56.287 -0.018 0.000 1.024 42 K CB 1.108 33.606 32.500 -0.003 0.000 0.711 42 K HN -0.099 nan 8.250 nan 0.000 0.432 43 S N 0.477 116.145 115.700 -0.053 0.000 2.738 43 S HA 0.764 5.231 4.470 -0.005 0.000 0.284 43 S C -0.496 173.956 174.600 -0.247 0.000 1.146 43 S CA -0.504 57.635 58.200 -0.101 0.000 0.997 43 S CB 1.372 64.509 63.200 -0.104 0.000 1.081 43 S HN 0.399 nan 8.310 nan 0.000 0.553 44 A N 0.842 123.429 122.820 -0.389 0.000 2.355 44 A HA 0.745 5.062 4.320 -0.005 0.000 0.324 44 A C -0.284 176.795 177.584 -0.842 0.000 1.117 44 A CA -0.504 51.204 52.037 -0.548 0.000 0.785 44 A CB 1.472 20.122 19.000 -0.583 0.000 1.254 44 A HN 0.560 nan 8.150 nan 0.000 0.453 45 S N -0.120 115.149 115.700 -0.718 0.000 2.654 45 S HA 0.770 5.237 4.470 -0.005 0.000 0.283 45 S C -1.034 173.139 174.600 -0.712 0.000 1.180 45 S CA -0.275 57.590 58.200 -0.557 0.000 1.021 45 S CB 0.305 63.375 63.200 -0.217 0.000 1.018 45 S HN 0.561 nan 8.310 nan 0.000 0.532 46 W N 0.969 122.233 121.300 -0.061 0.000 3.205 46 W HA 0.846 5.503 4.660 -0.005 0.000 0.336 46 W C -0.268 176.271 176.519 0.034 0.000 1.171 46 W CA -0.603 56.776 57.345 0.056 0.000 1.035 46 W CB 0.480 30.076 29.460 0.227 0.000 1.500 46 W HN 0.503 nan 8.180 nan 0.000 0.602 47 V N 0.284 120.484 119.914 0.477 0.000 3.298 47 V HA 0.692 4.808 4.120 -0.005 0.000 0.276 47 V C -1.755 174.500 176.094 0.268 0.000 1.699 47 V CA -1.032 61.486 62.300 0.363 0.000 1.039 47 V CB 2.344 34.228 31.823 0.102 0.000 1.243 47 V HN 0.670 nan 8.190 nan 0.000 0.472 48 R N 2.211 122.846 120.500 0.225 0.000 2.634 48 R HA 0.669 5.005 4.340 -0.005 0.000 0.263 48 R C -1.612 174.775 176.300 0.145 0.000 1.060 48 R CA -0.664 55.448 56.100 0.021 0.000 0.898 48 R CB 1.810 31.884 30.300 -0.376 0.000 1.253 48 R HN 0.765 nan 8.270 nan 0.000 0.461 49 R N 3.950 124.494 120.500 0.073 0.000 2.604 49 R HA 0.570 4.907 4.340 -0.005 0.000 0.287 49 R C -0.441 175.916 176.300 0.095 0.000 0.970 49 R CA -1.040 55.116 56.100 0.095 0.000 0.946 49 R CB 1.356 31.682 30.300 0.044 0.000 1.127 49 R HN 0.350 nan 8.270 nan 0.000 0.473 50 I N 1.876 122.514 120.570 0.112 0.000 2.569 50 I HA 0.207 4.374 4.170 -0.005 0.000 0.296 50 I C 1.281 177.430 176.117 0.052 0.000 1.028 50 I CA -1.006 60.352 61.300 0.097 0.000 1.082 50 I CB 1.506 39.593 38.000 0.144 0.000 1.264 50 I HN 0.612 nan 8.210 nan 0.000 0.429 51 Q N 2.516 122.338 119.800 0.037 0.000 1.328 51 Q HA -0.170 4.167 4.340 -0.005 0.000 0.642 51 Q C 0.708 176.717 176.000 0.016 0.000 0.962 51 Q CA 2.368 58.184 55.803 0.022 0.000 0.880 51 Q CB 0.367 29.116 28.738 0.018 0.000 0.929 51 Q HN 0.694 nan 8.270 nan 0.000 0.333 52 E N -1.810 118.397 120.200 0.012 0.000 3.454 52 E HA 0.147 4.494 4.350 -0.005 0.000 0.208 52 E C -2.258 174.341 176.600 -0.002 0.000 1.153 52 E CA -0.311 56.090 56.400 0.001 0.000 1.553 52 E CB 0.860 30.565 29.700 0.009 0.000 1.423 52 E HN 0.305 nan 8.360 nan 0.000 0.662 53 P HA 0.119 nan 4.420 nan 0.000 0.274 53 P C -0.241 177.064 177.300 0.010 0.000 1.246 53 P CA 0.126 63.230 63.100 0.007 0.000 0.795 53 P CB 0.886 32.594 31.700 0.013 0.000 1.006 54 G N 1.551 110.353 108.800 0.005 0.000 2.339 54 G HA2 0.255 4.212 3.960 -0.005 0.000 0.287 54 G HA3 0.255 4.212 3.960 -0.005 0.000 0.287 54 G C 0.444 175.365 174.900 0.036 0.000 1.163 54 G CA -0.377 44.731 45.100 0.013 0.000 0.872 54 G HN 0.306 nan 8.290 nan 0.000 0.464 55 K N 1.773 122.210 120.400 0.061 0.000 2.409 55 K HA 0.197 4.514 4.320 -0.005 0.000 0.237 55 K C 1.085 177.731 176.600 0.077 0.000 1.083 55 K CA 0.575 56.897 56.287 0.058 0.000 0.914 55 K CB 0.086 32.615 32.500 0.048 0.000 1.300 55 K HN 0.534 nan 8.250 nan 0.000 0.454 56 N N -1.928 116.828 118.700 0.093 0.000 2.182 56 N HA 0.112 4.849 4.740 -0.005 0.000 0.262 56 N C -0.756 174.819 175.510 0.108 0.000 1.063 56 N CA 0.460 53.568 53.050 0.096 0.000 0.787 56 N CB 1.432 39.938 38.487 0.031 0.000 1.699 56 N HN 0.336 nan 8.380 nan 0.000 0.616 57 G N 1.698 110.535 108.800 0.062 0.000 3.273 57 G HA2 -0.171 3.786 3.960 -0.005 0.000 0.325 57 G HA3 -0.171 3.786 3.960 -0.005 0.000 0.325 57 G C -1.118 173.593 174.900 -0.314 0.000 0.960 57 G CA -0.250 44.743 45.100 -0.178 0.000 0.808 57 G HN 0.180 nan 8.290 nan 0.000 0.387 58 Q N 0.047 119.674 119.800 -0.289 0.000 2.372 58 Q HA 0.790 5.127 4.340 -0.005 0.000 0.273 58 Q C -0.766 175.088 176.000 -0.244 0.000 1.078 58 Q CA -0.644 55.029 55.803 -0.217 0.000 0.806 58 Q CB 1.960 30.570 28.738 -0.214 0.000 1.332 58 Q HN 0.436 nan 8.270 nan 0.000 0.435 59 F N 3.041 122.804 119.950 -0.312 0.000 2.434 59 F HA 0.482 5.005 4.527 -0.005 0.000 0.355 59 F C -2.242 173.397 175.800 -0.269 0.000 1.115 59 F CA -2.021 55.824 58.000 -0.259 0.000 1.010 59 F CB 1.768 40.625 39.000 -0.239 0.000 1.234 59 F HN 0.329 nan 8.300 nan 0.000 0.439 60 P HA 0.531 nan 4.420 nan 0.000 0.293 60 P C -0.867 176.308 177.300 -0.208 0.000 1.291 60 P CA -0.581 62.409 63.100 -0.184 0.000 0.867 60 P CB 2.934 34.527 31.700 -0.179 0.000 1.074 61 I N 3.910 124.337 120.570 -0.238 0.000 2.787 61 I HA 0.262 4.429 4.170 -0.005 0.000 0.275 61 I C -2.074 173.892 176.117 -0.251 0.000 1.371 61 I CA -2.668 58.456 61.300 -0.294 0.000 0.949 61 I CB 1.400 39.140 38.000 -0.433 0.000 1.407 61 I HN 0.099 nan 8.210 nan 0.000 0.557 62 P HA -0.114 nan 4.420 nan 0.000 0.211 62 P C 0.364 177.563 177.300 -0.169 0.000 1.181 62 P CA 1.141 64.145 63.100 -0.160 0.000 0.929 62 P CB 0.030 31.655 31.700 -0.125 0.000 0.789 63 S N 0.641 116.245 115.700 -0.160 0.000 2.701 63 S HA 0.203 4.670 4.470 -0.005 0.000 0.317 63 S C 0.595 175.064 174.600 -0.218 0.000 1.149 63 S CA -0.367 57.737 58.200 -0.160 0.000 1.052 63 S CB -1.030 62.103 63.200 -0.112 0.000 1.257 63 S HN -0.037 nan 8.310 nan 0.000 0.532 64 I N 3.619 124.038 120.570 -0.252 0.000 2.892 64 I HA 0.178 4.345 4.170 -0.005 0.000 0.287 64 I C 0.619 176.546 176.117 -0.316 0.000 1.205 64 I CA 1.057 62.176 61.300 -0.301 0.000 1.409 64 I CB 0.688 38.516 38.000 -0.287 0.000 1.367 64 I HN 0.430 nan 8.210 nan 0.000 0.597 65 T N 5.798 120.211 114.554 -0.235 0.000 2.923 65 T HA 0.172 4.519 4.350 -0.005 0.000 0.311 65 T C 0.314 174.940 174.700 -0.124 0.000 1.183 65 T CA -0.312 61.638 62.100 -0.249 0.000 1.020 65 T CB 0.672 69.601 68.868 0.101 0.000 1.165 65 T HN 0.587 nan 8.240 nan 0.000 0.482 66 W N 1.132 122.472 121.300 0.068 0.000 2.304 66 W HA -0.139 4.518 4.660 -0.006 0.000 0.315 66 W C 2.104 178.653 176.519 0.049 0.000 1.233 66 W CA 0.874 58.236 57.345 0.029 0.000 1.261 66 W CB -0.349 29.107 29.460 -0.006 0.000 1.150 66 W HN 0.638 nan 8.180 nan 0.000 0.494 67 E N -0.189 120.170 120.200 0.265 0.000 2.118 67 E HA -0.193 4.154 4.350 -0.005 0.000 0.195 67 E C 1.804 178.442 176.600 0.063 0.000 0.992 67 E CA 1.352 57.825 56.400 0.121 0.000 0.804 67 E CB -0.893 28.829 29.700 0.038 0.000 0.741 67 E HN 0.546 nan 8.360 nan 0.000 0.458 68 H N 0.127 119.279 119.070 0.137 0.000 2.521 68 H HA 0.089 4.641 4.556 -0.005 0.000 0.286 68 H C 0.487 175.869 175.328 0.089 0.000 1.034 68 H CA 0.752 56.874 56.048 0.124 0.000 1.278 68 H CB -0.051 29.728 29.762 0.028 0.000 1.386 68 H HN -0.021 nan 8.280 nan 0.000 0.567 69 A N 1.601 124.522 122.820 0.169 0.000 2.496 69 A HA 0.430 4.746 4.320 -0.005 0.000 0.278 69 A C 0.880 178.510 177.584 0.077 0.000 1.137 69 A CA 0.809 52.914 52.037 0.113 0.000 0.805 69 A CB -0.455 18.619 19.000 0.122 0.000 1.077 69 A HN 0.454 nan 8.150 nan 0.000 0.513 70 G N 2.017 110.850 108.800 0.055 0.000 2.523 70 G HA2 0.501 4.458 3.960 -0.005 0.000 0.291 70 G HA3 0.501 4.458 3.960 -0.005 0.000 0.291 70 G C -0.882 174.002 174.900 -0.026 0.000 1.450 70 G CA -1.107 43.956 45.100 -0.062 0.000 0.790 70 G HN 0.753 nan 8.290 nan 0.000 0.496 71 R N -0.340 120.153 120.500 -0.012 0.000 2.490 71 R HA 0.477 4.814 4.340 -0.005 0.000 0.280 71 R C -0.821 175.486 176.300 0.012 0.000 1.077 71 R CA 0.046 56.188 56.100 0.070 0.000 1.065 71 R CB 0.668 31.020 30.300 0.086 0.000 1.003 71 R HN 0.568 nan 8.270 nan 0.000 0.470 72 Y N 0.227 120.432 120.300 -0.160 0.000 2.650 72 Y HA 0.442 4.989 4.550 -0.005 0.000 0.331 72 Y C 0.397 176.156 175.900 -0.234 0.000 1.082 72 Y CA -0.784 57.293 58.100 -0.038 0.000 1.171 72 Y CB 1.906 40.312 38.460 -0.090 0.000 1.326 72 Y HN 0.401 nan 8.280 nan 0.000 0.513 73 H N -0.153 119.151 119.070 0.391 0.000 3.038 73 H HA 0.354 4.907 4.556 -0.005 0.000 0.362 73 H C -1.641 173.863 175.328 0.293 0.000 1.167 73 H CA -0.841 55.412 56.048 0.342 0.000 1.197 73 H CB 1.927 31.924 29.762 0.391 0.000 1.840 73 H HN 0.703 nan 8.280 nan 0.000 0.540 74 c N 3.287 122.119 118.600 0.386 0.000 2.397 74 c HA 0.466 5.033 4.570 -0.005 0.000 0.325 74 c C -0.881 173.400 174.090 0.318 0.000 1.201 74 c CA -0.220 56.310 56.329 0.335 0.000 1.377 74 c CB 0.727 43.419 42.510 0.303 0.000 2.038 74 c HN 0.901 nan 8.230 nan 0.000 0.457 75 Q N 5.620 125.600 119.800 0.300 0.000 2.269 75 Q HA 0.455 4.792 4.340 -0.005 0.000 0.263 75 Q C -1.592 174.474 176.000 0.110 0.000 0.983 75 Q CA -0.485 55.383 55.803 0.109 0.000 0.777 75 Q CB 1.508 30.248 28.738 0.002 0.000 1.273 75 Q HN 0.877 nan 8.270 nan 0.000 0.440 76 Y N 1.688 121.991 120.300 0.006 0.000 2.418 76 Y HA 0.676 5.223 4.550 -0.005 0.000 0.327 76 Y C -1.427 174.416 175.900 -0.095 0.000 1.309 76 Y CA -0.887 57.186 58.100 -0.045 0.000 1.423 76 Y CB 0.709 39.039 38.460 -0.217 0.000 1.423 76 Y HN 0.473 nan 8.280 nan 0.000 0.532 77 Y N 0.092 120.513 120.300 0.200 0.000 2.462 77 Y HA 0.426 4.973 4.550 -0.005 0.000 0.346 77 Y C 0.742 176.728 175.900 0.143 0.000 0.976 77 Y CA -0.048 58.127 58.100 0.124 0.000 1.044 77 Y CB 2.503 41.017 38.460 0.089 0.000 1.230 77 Y HN 0.868 nan 8.280 nan 0.000 0.455 78 S N 1.302 117.144 115.700 0.237 0.000 2.967 78 S HA 0.222 4.689 4.470 -0.005 0.000 0.167 78 S C 0.706 175.256 174.600 -0.084 0.000 0.696 78 S CA 0.177 58.425 58.200 0.080 0.000 0.874 78 S CB 0.182 63.478 63.200 0.160 0.000 0.718 78 S HN 0.722 nan 8.310 nan 0.000 0.634 79 H N 0.278 119.447 119.070 0.165 0.000 2.429 79 H HA 0.396 4.949 4.556 -0.005 0.000 0.303 79 H C 1.620 177.052 175.328 0.174 0.000 1.201 79 H CA 0.829 56.963 56.048 0.142 0.000 1.776 79 H CB -0.586 29.239 29.762 0.106 0.000 1.505 79 H HN 0.466 nan 8.280 nan 0.000 0.631 80 N N -0.257 118.663 118.700 0.366 0.000 2.454 80 N HA -0.038 4.699 4.740 -0.005 0.000 0.177 80 N C 0.127 175.795 175.510 0.262 0.000 1.049 80 N CA 0.279 53.505 53.050 0.293 0.000 0.887 80 N CB 0.437 39.094 38.487 0.284 0.000 1.095 80 N HN 0.159 nan 8.380 nan 0.000 0.446 81 H N -1.106 118.022 119.070 0.096 0.000 2.580 81 H HA 0.526 5.079 4.556 -0.005 0.000 0.324 81 H C -0.296 174.973 175.328 -0.099 0.000 1.436 81 H CA -0.787 55.269 56.048 0.012 0.000 1.464 81 H CB 1.026 30.782 29.762 -0.011 0.000 1.752 81 H HN 0.027 nan 8.280 nan 0.000 0.726 82 S N 0.117 115.739 115.700 -0.129 0.000 2.594 82 S HA 0.446 4.913 4.470 -0.005 0.000 0.296 82 S C -0.010 174.364 174.600 -0.377 0.000 1.124 82 S CA -0.518 57.389 58.200 -0.489 0.000 1.011 82 S CB 0.851 63.594 63.200 -0.762 0.000 1.016 82 S HN 0.820 nan 8.310 nan 0.000 0.485 83 S N 2.699 118.073 115.700 -0.544 0.000 2.658 83 S HA 0.195 4.662 4.470 -0.005 0.000 0.249 83 S C 0.184 174.588 174.600 -0.327 0.000 1.363 83 S CA -0.397 57.495 58.200 -0.514 0.000 0.964 83 S CB -0.409 62.159 63.200 -1.053 0.000 0.973 83 S HN 0.957 nan 8.310 nan 0.000 0.588 84 E N 0.003 120.073 120.200 -0.218 0.000 2.266 84 E HA 0.296 4.643 4.350 -0.005 0.000 0.277 84 E C -0.843 175.731 176.600 -0.043 0.000 1.018 84 E CA -1.011 55.334 56.400 -0.091 0.000 0.840 84 E CB 0.304 29.957 29.700 -0.078 0.000 1.082 84 E HN 0.731 nan 8.360 nan 0.000 0.395 85 Y N 1.403 121.660 120.300 -0.071 0.000 2.650 85 Y HA 0.162 4.709 4.550 -0.005 0.000 0.342 85 Y C 0.509 176.475 175.900 0.110 0.000 1.110 85 Y CA -0.912 57.196 58.100 0.014 0.000 1.438 85 Y CB 0.262 38.711 38.460 -0.018 0.000 1.181 85 Y HN 0.514 nan 8.280 nan 0.000 0.526 86 S N 3.418 119.157 115.700 0.064 0.000 2.537 86 S HA -0.107 4.360 4.470 -0.005 0.000 0.280 86 S C 0.028 174.633 174.600 0.009 0.000 1.335 86 S CA -0.406 57.818 58.200 0.039 0.000 1.025 86 S CB -0.028 63.264 63.200 0.153 0.000 0.836 86 S HN 0.821 nan 8.310 nan 0.000 0.523 87 D N 4.427 124.816 120.400 -0.019 0.000 2.493 87 D HA 0.153 4.790 4.640 -0.005 0.000 0.240 87 D C -1.966 174.332 176.300 -0.002 0.000 1.142 87 D CA -0.497 53.500 54.000 -0.006 0.000 0.872 87 D CB 0.230 41.030 40.800 0.001 0.000 1.173 87 D HN 0.427 nan 8.370 nan 0.000 0.467 88 P HA 0.007 nan 4.420 nan 0.000 0.267 88 P C -0.317 176.917 177.300 -0.110 0.000 1.195 88 P CA -0.078 62.814 63.100 -0.347 0.000 0.773 88 P CB 0.563 32.177 31.700 -0.143 0.000 0.837 89 L N 1.649 122.819 121.223 -0.089 0.000 2.504 89 L HA 0.242 4.579 4.340 -0.005 0.000 0.265 89 L C -0.182 176.703 176.870 0.026 0.000 0.975 89 L CA -0.334 54.503 54.840 -0.004 0.000 0.864 89 L CB 1.176 43.241 42.059 0.009 0.000 1.212 89 L HN 0.248 nan 8.230 nan 0.000 0.416 90 E N 4.869 125.084 120.200 0.026 0.000 2.351 90 E HA 0.109 4.456 4.350 -0.005 0.000 0.266 90 E C -0.640 175.957 176.600 -0.005 0.000 1.031 90 E CA -0.314 56.108 56.400 0.037 0.000 0.911 90 E CB 1.294 31.008 29.700 0.022 0.000 0.986 90 E HN 0.391 nan 8.360 nan 0.000 0.446 91 L N 4.455 125.679 121.223 0.000 0.000 2.319 91 L HA 0.125 4.462 4.340 -0.005 0.000 0.280 91 L C -0.937 175.914 176.870 -0.031 0.000 1.099 91 L CA -0.303 54.477 54.840 -0.100 0.000 0.828 91 L CB 0.910 42.843 42.059 -0.210 0.000 1.150 91 L HN 0.290 nan 8.230 nan 0.000 0.442 92 V N 6.026 125.912 119.914 -0.046 0.000 2.409 92 V HA 0.415 4.532 4.120 -0.005 0.000 0.291 92 V C -0.367 175.712 176.094 -0.025 0.000 1.020 92 V CA -0.721 61.569 62.300 -0.017 0.000 0.848 92 V CB 1.676 33.492 31.823 -0.011 0.000 0.990 92 V HN 0.504 nan 8.190 nan 0.000 0.430 93 V N 5.709 125.627 119.914 0.007 0.000 2.398 93 V HA 0.736 4.853 4.120 -0.005 0.000 0.286 93 V C 0.326 176.477 176.094 0.094 0.000 1.026 93 V CA 0.115 62.412 62.300 -0.005 0.000 0.868 93 V CB 2.172 33.973 31.823 -0.036 0.000 0.982 93 V HN 1.099 nan 8.190 nan 0.000 0.443 94 T N 2.539 117.131 114.554 0.062 0.000 2.927 94 T HA 0.731 5.078 4.350 -0.005 0.000 0.286 94 T C 0.778 175.620 174.700 0.237 0.000 1.040 94 T CA -0.177 61.986 62.100 0.104 0.000 1.010 94 T CB 1.507 70.395 68.868 0.035 0.000 1.177 94 T HN 1.863 nan 8.240 nan 0.000 0.546 95 G N -0.615 108.269 108.800 0.140 0.000 2.137 95 G HA2 -0.040 3.916 3.960 -0.005 0.000 0.237 95 G HA3 -0.040 3.916 3.960 -0.005 0.000 0.237 95 G C 0.805 175.757 174.900 0.087 0.000 1.002 95 G CA 0.256 45.442 45.100 0.144 0.000 0.702 95 G HN 1.172 nan 8.290 nan 0.000 0.515 96 A N -0.714 121.910 122.820 -0.326 0.000 1.840 96 A HA 0.497 4.814 4.320 -0.005 0.000 0.214 96 A C 1.251 178.487 177.584 -0.580 0.000 1.198 96 A CA 2.109 53.581 52.037 -0.942 0.000 0.608 96 A CB -0.233 17.850 19.000 -1.528 0.000 0.839 96 A HN 1.354 nan 8.150 nan 0.000 0.443 97 Y N -1.198 119.046 120.300 -0.094 0.000 3.175 97 Y HA 0.587 5.134 4.550 -0.005 0.000 0.313 97 Y C 0.750 176.684 175.900 0.057 0.000 1.525 97 Y CA -1.584 56.509 58.100 -0.011 0.000 0.992 97 Y CB -0.562 37.932 38.460 0.057 0.000 1.347 97 Y HN 0.036 nan 8.280 nan 0.000 0.691 98 S N 1.195 117.118 115.700 0.372 0.000 2.575 98 S HA 0.042 4.509 4.470 -0.005 0.000 0.295 98 S C -0.214 174.543 174.600 0.262 0.000 1.267 98 S CA -0.753 57.584 58.200 0.228 0.000 1.074 98 S CB 0.045 63.321 63.200 0.126 0.000 0.829 98 S HN 0.596 nan 8.310 nan 0.000 0.497 99 K N 3.571 124.076 120.400 0.175 0.000 2.270 99 K HA 0.343 4.660 4.320 -0.005 0.000 0.276 99 K C -2.349 174.344 176.600 0.155 0.000 1.023 99 K CA -1.589 54.791 56.287 0.156 0.000 0.955 99 K CB 0.360 32.926 32.500 0.109 0.000 0.975 99 K HN 0.427 nan 8.250 nan 0.000 0.471 100 P HA 0.200 nan 4.420 nan 0.000 0.286 100 P C -1.130 176.247 177.300 0.128 0.000 1.292 100 P CA -0.605 62.599 63.100 0.172 0.000 0.842 100 P CB 1.541 33.385 31.700 0.240 0.000 1.207 101 T N 0.148 114.770 114.554 0.115 0.000 2.888 101 T HA 0.492 4.839 4.350 -0.005 0.000 0.284 101 T C -0.999 173.752 174.700 0.085 0.000 1.017 101 T CA -0.569 61.582 62.100 0.086 0.000 1.022 101 T CB 0.157 69.063 68.868 0.065 0.000 1.013 101 T HN 0.129 nan 8.240 nan 0.000 0.465 102 L N 4.031 125.297 121.223 0.071 0.000 2.276 102 L HA 0.595 4.932 4.340 -0.005 0.000 0.286 102 L C -0.131 176.766 176.870 0.046 0.000 1.024 102 L CA 0.189 55.066 54.840 0.062 0.000 0.826 102 L CB 1.291 43.388 42.059 0.062 0.000 1.211 102 L HN 0.634 nan 8.230 nan 0.000 0.422 103 S N 3.653 119.376 115.700 0.038 0.000 2.653 103 S HA 0.647 5.114 4.470 -0.005 0.000 0.272 103 S C -0.040 174.575 174.600 0.025 0.000 1.221 103 S CA -0.613 57.605 58.200 0.029 0.000 1.149 103 S CB 0.618 63.833 63.200 0.026 0.000 1.029 103 S HN 0.737 nan 8.310 nan 0.000 0.481 104 A N 5.194 128.029 122.820 0.025 0.000 2.526 104 A HA 0.300 4.617 4.320 -0.005 0.000 0.287 104 A C -0.049 177.547 177.584 0.019 0.000 1.232 104 A CA 0.157 52.208 52.037 0.023 0.000 0.900 104 A CB -0.581 18.433 19.000 0.023 0.000 1.077 104 A HN 0.703 nan 8.150 nan 0.000 0.535 105 L N 5.062 126.296 121.223 0.017 0.000 2.350 105 L HA 0.389 4.725 4.340 -0.005 0.000 0.275 105 L C -1.076 175.803 176.870 0.015 0.000 1.099 105 L CA -0.981 53.868 54.840 0.015 0.000 0.808 105 L CB 1.196 43.262 42.059 0.013 0.000 1.149 105 L HN 0.488 nan 8.230 nan 0.000 0.442 106 P HA 0.164 nan 4.420 nan 0.000 0.257 106 P C -0.883 176.423 177.300 0.011 0.000 1.281 106 P CA 0.161 63.267 63.100 0.010 0.000 0.826 106 P CB 0.714 32.419 31.700 0.008 0.000 1.237 107 S N 0.230 115.937 115.700 0.012 0.000 2.580 107 S HA 0.254 4.721 4.470 -0.005 0.000 0.281 107 S C -2.519 172.089 174.600 0.013 0.000 1.129 107 S CA -0.628 57.579 58.200 0.012 0.000 0.862 107 S CB 1.731 64.937 63.200 0.009 0.000 1.090 107 S HN -0.118 nan 8.310 nan 0.000 0.451 108 P HA 0.030 nan 4.420 nan 0.000 0.222 108 P C 0.615 177.923 177.300 0.013 0.000 1.153 108 P CA 0.425 63.535 63.100 0.016 0.000 0.798 108 P CB 0.117 31.828 31.700 0.017 0.000 0.796 109 V N 1.494 121.415 119.914 0.011 0.000 2.529 109 V HA 0.217 4.334 4.120 -0.005 0.000 0.292 109 V C -0.113 175.985 176.094 0.008 0.000 1.028 109 V CA 0.262 62.568 62.300 0.009 0.000 1.074 109 V CB 0.572 32.399 31.823 0.007 0.000 0.958 109 V HN -0.050 nan 8.190 nan 0.000 0.481 110 V N 5.892 125.810 119.914 0.007 0.000 3.000 110 V HA 0.602 4.718 4.120 -0.005 0.000 0.300 110 V C -0.114 175.983 176.094 0.004 0.000 1.251 110 V CA 0.029 62.333 62.300 0.006 0.000 0.972 110 V CB 2.790 34.618 31.823 0.008 0.000 1.065 110 V HN 1.062 nan 8.190 nan 0.000 0.431 111 T N 4.028 118.583 114.554 0.002 0.000 2.899 111 T HA 0.536 4.883 4.350 -0.005 0.000 0.295 111 T C 0.135 174.835 174.700 0.000 0.000 1.033 111 T CA -0.523 61.578 62.100 0.000 0.000 1.084 111 T CB 0.627 69.494 68.868 -0.003 0.000 0.979 111 T HN 0.814 nan 8.240 nan 0.000 0.532 112 L N 2.253 123.476 121.223 0.000 0.000 2.737 112 L HA 0.417 4.754 4.340 -0.005 0.000 0.288 112 L C 1.428 178.296 176.870 -0.003 0.000 1.185 112 L CA 0.632 55.471 54.840 -0.000 0.000 1.127 112 L CB -1.385 40.674 42.059 -0.000 0.000 1.432 112 L HN 1.159 nan 8.230 nan 0.000 0.449 113 G N 0.831 109.630 108.800 -0.003 0.000 2.147 113 G HA2 -0.039 3.918 3.960 -0.005 0.000 0.128 113 G HA3 -0.039 3.918 3.960 -0.005 0.000 0.128 113 G C 0.191 175.088 174.900 -0.006 0.000 1.026 113 G CA -0.554 44.543 45.100 -0.005 0.000 0.693 113 G HN 0.912 nan 8.290 nan 0.000 0.499 114 G N -0.355 108.443 108.800 -0.002 0.000 2.410 114 G HA2 0.577 4.533 3.960 -0.005 0.000 0.330 114 G HA3 0.577 4.533 3.960 -0.005 0.000 0.330 114 G C -0.175 174.728 174.900 0.004 0.000 1.142 114 G CA -0.536 44.562 45.100 -0.002 0.000 0.902 114 G HN 0.178 nan 8.290 nan 0.000 0.491 115 N N -1.353 117.350 118.700 0.005 0.000 2.413 115 N HA 0.657 5.394 4.740 -0.005 0.000 0.266 115 N C -0.502 175.019 175.510 0.019 0.000 1.238 115 N CA -0.347 52.712 53.050 0.015 0.000 0.972 115 N CB 1.815 40.311 38.487 0.016 0.000 1.210 115 N HN 0.482 nan 8.380 nan 0.000 0.547 116 V N -1.073 118.858 119.914 0.028 0.000 3.155 116 V HA 0.407 4.524 4.120 -0.005 0.000 0.272 116 V C -1.741 174.373 176.094 0.034 0.000 1.639 116 V CA -0.540 61.776 62.300 0.027 0.000 1.006 116 V CB 1.826 33.662 31.823 0.022 0.000 1.244 116 V HN 0.727 nan 8.190 nan 0.000 0.458 117 T N 6.384 120.956 114.554 0.030 0.000 3.133 117 T HA 0.455 4.801 4.350 -0.005 0.000 0.368 117 T C -0.494 174.222 174.700 0.026 0.000 1.190 117 T CA -0.244 61.875 62.100 0.031 0.000 1.282 117 T CB 0.527 69.413 68.868 0.029 0.000 1.042 117 T HN 0.612 nan 8.240 nan 0.000 0.536 118 L N 3.230 124.471 121.223 0.030 0.000 2.562 118 L HA 0.164 4.501 4.340 -0.005 0.000 0.271 118 L C 0.722 177.608 176.870 0.026 0.000 1.167 118 L CA 0.242 55.101 54.840 0.031 0.000 0.917 118 L CB 0.246 42.328 42.059 0.038 0.000 1.187 118 L HN 0.443 nan 8.230 nan 0.000 0.482 119 Q N 2.953 122.765 119.800 0.021 0.000 2.282 119 Q HA 0.305 4.642 4.340 -0.005 0.000 0.260 119 Q C -0.940 175.074 176.000 0.024 0.000 0.964 119 Q CA -0.528 55.279 55.803 0.007 0.000 0.880 119 Q CB 2.681 31.418 28.738 -0.002 0.000 1.286 119 Q HN 0.627 nan 8.270 nan 0.000 0.445 120 C N 3.469 122.778 119.300 0.016 0.000 2.409 120 C HA 0.478 4.935 4.460 -0.005 0.000 0.297 120 C C -0.294 174.731 174.990 0.058 0.000 1.083 120 C CA -0.483 58.585 59.018 0.083 0.000 1.515 120 C CB -0.217 27.629 27.740 0.177 0.000 1.869 120 C HN 0.690 nan 8.230 nan 0.000 0.413 121 V N 5.872 125.829 119.914 0.071 0.000 2.439 121 V HA 0.719 4.836 4.120 -0.005 0.000 0.282 121 V C -0.004 176.197 176.094 0.178 0.000 1.039 121 V CA 0.400 62.742 62.300 0.069 0.000 0.913 121 V CB 1.817 33.654 31.823 0.023 0.000 0.983 121 V HN 0.826 nan 8.190 nan 0.000 0.460 122 S N 3.607 119.468 115.700 0.268 0.000 2.501 122 S HA 0.460 4.927 4.470 -0.005 0.000 0.301 122 S C 0.547 175.193 174.600 0.076 0.000 1.096 122 S CA -0.550 57.798 58.200 0.248 0.000 1.063 122 S CB 2.029 65.493 63.200 0.438 0.000 1.042 122 S HN 0.927 nan 8.310 nan 0.000 0.494 123 Q N 1.681 121.488 119.800 0.012 0.000 2.061 123 Q HA -0.007 4.330 4.340 -0.005 0.000 0.204 123 Q C 0.350 176.263 176.000 -0.145 0.000 0.984 123 Q CA 1.292 57.066 55.803 -0.048 0.000 0.846 123 Q CB -0.278 28.437 28.738 -0.038 0.000 0.902 123 Q HN 0.582 nan 8.270 nan 0.000 0.421 124 V N 0.942 120.670 119.914 -0.310 0.000 2.509 124 V HA 0.431 4.548 4.120 -0.005 0.000 0.284 124 V C 0.056 175.779 176.094 -0.619 0.000 1.047 124 V CA -0.783 61.206 62.300 -0.518 0.000 0.952 124 V CB 1.147 32.505 31.823 -0.776 0.000 0.988 124 V HN 0.240 nan 8.190 nan 0.000 0.469 125 A N 5.547 128.145 122.820 -0.369 0.000 2.729 125 A HA 0.324 4.641 4.320 -0.005 0.000 0.291 125 A C -0.112 177.383 177.584 -0.149 0.000 1.574 125 A CA 0.293 52.224 52.037 -0.177 0.000 1.194 125 A CB -1.005 17.938 19.000 -0.095 0.000 1.047 125 A HN 0.659 nan 8.150 nan 0.000 0.578 126 F N 0.392 120.371 119.950 0.047 0.000 2.403 126 F HA 0.416 4.940 4.527 -0.005 0.000 0.326 126 F C 1.221 177.097 175.800 0.127 0.000 1.099 126 F CA -0.421 57.538 58.000 -0.068 0.000 1.036 126 F CB 1.521 40.279 39.000 -0.404 0.000 1.336 126 F HN 0.650 nan 8.300 nan 0.000 0.497 127 D N -1.667 118.889 120.400 0.260 0.000 2.490 127 D HA 0.164 4.801 4.640 -0.005 0.000 0.246 127 D C 0.132 176.565 176.300 0.222 0.000 1.196 127 D CA 0.045 54.216 54.000 0.285 0.000 0.812 127 D CB 0.008 40.895 40.800 0.145 0.000 1.191 127 D HN 0.485 nan 8.370 nan 0.000 0.531 128 G N 0.372 109.133 108.800 -0.064 0.000 2.468 128 G HA2 0.520 4.477 3.960 -0.005 0.000 0.315 128 G HA3 0.520 4.477 3.960 -0.005 0.000 0.315 128 G C -1.341 173.377 174.900 -0.304 0.000 1.203 128 G CA -0.561 44.475 45.100 -0.107 0.000 0.962 128 G HN -0.021 nan 8.290 nan 0.000 0.476 129 F N 1.914 121.864 119.950 0.001 0.000 2.493 129 F HA 0.576 5.100 4.527 -0.005 0.000 0.329 129 F C -0.026 175.788 175.800 0.024 0.000 1.126 129 F CA -1.083 56.928 58.000 0.019 0.000 0.937 129 F CB 2.208 41.238 39.000 0.050 0.000 1.146 129 F HN 0.188 nan 8.300 nan 0.000 0.442 130 I N 3.839 124.504 120.570 0.159 0.000 2.493 130 I HA 0.439 4.606 4.170 -0.005 0.000 0.298 130 I C -0.905 175.285 176.117 0.122 0.000 0.998 130 I CA -0.787 60.582 61.300 0.116 0.000 1.137 130 I CB 1.660 39.693 38.000 0.055 0.000 1.310 130 I HN 0.374 nan 8.210 nan 0.000 0.445 131 L N 5.929 127.218 121.223 0.110 0.000 2.309 131 L HA 0.609 4.946 4.340 -0.005 0.000 0.282 131 L C -1.127 175.785 176.870 0.070 0.000 1.036 131 L CA 0.142 55.038 54.840 0.093 0.000 0.806 131 L CB 1.173 43.286 42.059 0.090 0.000 1.220 131 L HN 0.730 nan 8.230 nan 0.000 0.429 132 c N 5.017 123.652 118.600 0.058 0.000 2.660 132 c HA 0.348 4.915 4.570 -0.005 0.000 0.336 132 c C -0.150 173.959 174.090 0.033 0.000 1.058 132 c CA -1.243 55.110 56.329 0.039 0.000 1.368 132 c CB 0.622 43.151 42.510 0.032 0.000 1.884 132 c HN 0.792 nan 8.230 nan 0.000 0.454 133 K N 2.987 123.404 120.400 0.029 0.000 2.249 133 K HA 0.298 4.614 4.320 -0.005 0.000 0.280 133 K C 0.229 176.839 176.600 0.016 0.000 1.033 133 K CA 0.059 56.361 56.287 0.026 0.000 0.946 133 K CB 0.699 33.217 32.500 0.029 0.000 1.005 133 K HN 0.675 nan 8.250 nan 0.000 0.469 134 E N 1.986 122.197 120.200 0.019 0.000 2.318 134 E HA 0.217 4.564 4.350 -0.005 0.000 0.265 134 E C 0.205 176.817 176.600 0.020 0.000 1.069 134 E CA -0.733 55.676 56.400 0.015 0.000 0.893 134 E CB 1.212 30.927 29.700 0.025 0.000 1.076 134 E HN 0.733 nan 8.360 nan 0.000 0.414 135 G N 0.251 109.062 108.800 0.020 0.000 2.451 135 G HA2 0.065 4.022 3.960 -0.005 0.000 0.303 135 G HA3 0.065 4.022 3.960 -0.005 0.000 0.303 135 G C 0.532 175.453 174.900 0.035 0.000 1.166 135 G CA -0.345 44.773 45.100 0.029 0.000 0.884 135 G HN 0.646 nan 8.290 nan 0.000 0.514 136 E N -0.320 119.900 120.200 0.034 0.000 2.028 136 E HA -0.121 4.226 4.350 -0.005 0.000 0.191 136 E C 0.745 177.364 176.600 0.032 0.000 0.988 136 E CA 1.508 57.926 56.400 0.031 0.000 0.799 136 E CB 0.212 29.928 29.700 0.027 0.000 0.755 136 E HN 0.539 nan 8.360 nan 0.000 0.447 137 D N -0.350 120.071 120.400 0.035 0.000 2.479 137 D HA 0.018 4.655 4.640 -0.005 0.000 0.221 137 D C -0.338 175.994 176.300 0.054 0.000 1.104 137 D CA 0.093 54.114 54.000 0.036 0.000 0.849 137 D CB 0.283 41.099 40.800 0.026 0.000 1.072 137 D HN 0.304 nan 8.370 nan 0.000 0.502 138 E N 1.548 121.785 120.200 0.063 0.000 2.313 138 E HA 0.226 4.572 4.350 -0.005 0.000 0.276 138 E C 0.108 176.784 176.600 0.126 0.000 1.031 138 E CA -0.581 55.878 56.400 0.098 0.000 0.857 138 E CB 0.286 30.027 29.700 0.069 0.000 1.040 138 E HN 0.300 nan 8.360 nan 0.000 0.408 139 H N 0.919 119.999 119.070 0.016 0.000 2.815 139 H HA 0.169 4.722 4.556 -0.005 0.000 0.350 139 H C -2.043 173.300 175.328 0.025 0.000 1.080 139 H CA -2.078 53.979 56.048 0.016 0.000 1.433 139 H CB -0.045 29.721 29.762 0.008 0.000 1.432 139 H HN 0.277 nan 8.280 nan 0.000 0.592 140 P HA -0.185 nan 4.420 nan 0.000 0.261 140 P C -0.564 176.588 177.300 -0.246 0.000 1.158 140 P CA 0.615 63.640 63.100 -0.126 0.000 0.758 140 P CB 0.415 32.086 31.700 -0.049 0.000 0.763 141 Q N 2.627 122.350 119.800 -0.127 0.000 2.274 141 Q HA 0.330 4.667 4.340 -0.005 0.000 0.256 141 Q C -1.285 174.699 176.000 -0.026 0.000 0.927 141 Q CA -0.435 55.317 55.803 -0.085 0.000 0.939 141 Q CB 0.497 29.231 28.738 -0.007 0.000 1.201 141 Q HN 0.437 nan 8.270 nan 0.000 0.426 142 c N 5.302 123.894 118.600 -0.014 0.000 2.417 142 c HA 0.592 5.158 4.570 -0.005 0.000 0.324 142 c C -0.613 173.511 174.090 0.058 0.000 1.240 142 c CA -0.843 55.499 56.329 0.022 0.000 1.632 142 c CB 0.323 42.840 42.510 0.012 0.000 2.241 142 c HN 0.847 nan 8.230 nan 0.000 0.499 143 L N 2.405 123.675 121.223 0.079 0.000 2.343 143 L HA 0.670 5.007 4.340 -0.005 0.000 0.278 143 L C -0.571 176.377 176.870 0.130 0.000 0.996 143 L CA -0.374 54.536 54.840 0.117 0.000 0.831 143 L CB 0.671 42.806 42.059 0.126 0.000 1.232 143 L HN 0.542 nan 8.230 nan 0.000 0.413 144 N N 1.317 120.106 118.700 0.147 0.000 2.466 144 N HA 0.525 5.262 4.740 -0.005 0.000 0.294 144 N C -0.956 174.679 175.510 0.209 0.000 1.129 144 N CA -0.350 52.792 53.050 0.153 0.000 0.931 144 N CB 2.092 40.640 38.487 0.101 0.000 1.193 144 N HN 0.634 nan 8.380 nan 0.000 0.500 145 S N 1.032 116.842 115.700 0.183 0.000 2.542 145 S HA 0.316 4.783 4.470 -0.005 0.000 0.245 145 S C -1.428 173.224 174.600 0.087 0.000 1.325 145 S CA -0.692 57.577 58.200 0.115 0.000 1.176 145 S CB -0.647 62.628 63.200 0.126 0.000 1.045 145 S HN 0.747 nan 8.310 nan 0.000 0.481 146 H N 0.721 119.694 119.070 -0.161 0.000 2.616 146 H HA 0.905 5.458 4.556 -0.005 0.000 0.353 146 H C -0.282 174.840 175.328 -0.344 0.000 1.170 146 H CA -1.088 54.836 56.048 -0.207 0.000 1.212 146 H CB 1.552 31.196 29.762 -0.195 0.000 1.653 146 H HN 0.352 nan 8.280 nan 0.000 0.537 147 S N -0.327 115.168 115.700 -0.341 0.000 2.697 147 S HA 0.304 4.771 4.470 -0.005 0.000 0.289 147 S C -0.760 173.488 174.600 -0.587 0.000 1.149 147 S CA -1.091 56.816 58.200 -0.489 0.000 0.850 147 S CB 1.408 64.436 63.200 -0.286 0.000 1.151 147 S HN 0.663 nan 8.310 nan 0.000 0.491 148 H N -0.469 118.265 119.070 -0.560 0.000 2.885 148 H HA 0.757 5.309 4.556 -0.006 0.000 0.263 148 H C 0.803 175.977 175.328 -0.255 0.000 1.564 148 H CA -0.164 55.535 56.048 -0.581 0.000 1.632 148 H CB 0.948 29.852 29.762 -1.430 0.000 1.650 148 H HN 0.747 nan 8.280 nan 0.000 0.928 149 A N -0.121 122.719 122.820 0.033 0.000 1.519 149 A HA 0.119 4.436 4.320 -0.005 0.000 0.210 149 A C 0.966 178.670 177.584 0.200 0.000 1.889 149 A CA -0.162 51.937 52.037 0.103 0.000 1.478 149 A CB 0.026 19.058 19.000 0.054 0.000 1.432 149 A HN 0.450 nan 8.150 nan 0.000 0.340 150 R N -0.400 120.238 120.500 0.229 0.000 2.583 150 R HA 0.469 4.806 4.340 -0.005 0.000 0.268 150 R C 1.320 177.796 176.300 0.294 0.000 1.101 150 R CA 1.315 57.542 56.100 0.213 0.000 1.180 150 R CB 0.334 30.728 30.300 0.157 0.000 1.128 150 R HN 1.268 nan 8.270 nan 0.000 0.568 151 G N 1.039 109.872 108.800 0.055 0.000 2.561 151 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.289 151 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.289 151 G C -1.203 173.640 174.900 -0.095 0.000 1.169 151 G CA 0.301 45.305 45.100 -0.160 0.000 0.980 151 G HN 0.533 nan 8.290 nan 0.000 0.550 152 W N 1.543 122.848 121.300 0.008 0.000 2.453 152 W HA 0.722 5.379 4.660 -0.005 0.000 0.310 152 W C 0.646 177.317 176.519 0.252 0.000 1.000 152 W CA -1.056 56.330 57.345 0.068 0.000 1.367 152 W CB 0.921 30.368 29.460 -0.022 0.000 1.269 152 W HN 0.721 nan 8.180 nan 0.000 0.418 153 S N 3.345 119.395 115.700 0.583 0.000 2.711 153 S HA 0.034 4.501 4.470 -0.005 0.000 0.320 153 S C -0.415 174.538 174.600 0.587 0.000 1.240 153 S CA 0.797 59.340 58.200 0.570 0.000 1.034 153 S CB 0.231 63.574 63.200 0.238 0.000 0.741 153 S HN 0.404 nan 8.310 nan 0.000 0.496 154 W N 2.219 123.534 121.300 0.024 0.000 3.118 154 W HA 0.769 5.425 4.660 -0.006 0.000 0.328 154 W C -0.938 175.599 176.519 0.031 0.000 1.239 154 W CA -0.994 56.340 57.345 -0.018 0.000 1.176 154 W CB 0.807 30.221 29.460 -0.076 0.000 1.433 154 W HN 0.685 nan 8.180 nan 0.000 0.562 155 A N 2.367 125.147 122.820 -0.067 0.000 2.340 155 A HA 0.883 5.200 4.320 -0.005 0.000 0.331 155 A C -1.331 175.935 177.584 -0.531 0.000 1.140 155 A CA -0.923 50.886 52.037 -0.381 0.000 0.801 155 A CB 0.755 19.496 19.000 -0.431 0.000 1.234 155 A HN 0.671 nan 8.150 nan 0.000 0.469 156 I N 0.150 120.263 120.570 -0.761 0.000 2.498 156 I HA 0.480 4.646 4.170 -0.005 0.000 0.290 156 I C -1.315 174.327 176.117 -0.791 0.000 1.032 156 I CA -0.193 60.714 61.300 -0.654 0.000 1.073 156 I CB 1.542 39.258 38.000 -0.474 0.000 1.251 156 I HN 0.406 nan 8.210 nan 0.000 0.426 157 F N 3.551 123.452 119.950 -0.082 0.000 2.293 157 F HA 0.424 4.949 4.527 -0.004 0.000 0.370 157 F C 0.782 176.596 175.800 0.024 0.000 1.090 157 F CA -0.861 57.129 58.000 -0.016 0.000 1.133 157 F CB 1.016 40.028 39.000 0.020 0.000 1.360 157 F HN 0.483 nan 8.300 nan 0.000 0.489 158 S N 3.014 118.820 115.700 0.176 0.000 2.416 158 S HA 0.586 5.053 4.470 -0.005 0.000 0.302 158 S C -0.394 174.308 174.600 0.169 0.000 1.120 158 S CA -0.644 57.674 58.200 0.196 0.000 1.067 158 S CB -0.164 63.233 63.200 0.329 0.000 1.057 158 S HN 0.318 nan 8.310 nan 0.000 0.518 159 V N 3.224 123.222 119.914 0.141 0.000 2.732 159 V HA 0.821 4.938 4.120 -0.005 0.000 0.310 159 V C 1.302 177.447 176.094 0.085 0.000 1.053 159 V CA -0.542 61.828 62.300 0.117 0.000 0.957 159 V CB 0.988 32.888 31.823 0.127 0.000 1.018 159 V HN 0.863 nan 8.190 nan 0.000 0.452 160 G N 1.626 110.464 108.800 0.064 0.000 2.735 160 G HA2 0.389 4.345 3.960 -0.005 0.000 0.192 160 G HA3 0.389 4.345 3.960 -0.005 0.000 0.192 160 G C -2.448 172.478 174.900 0.043 0.000 1.547 160 G CA -0.981 44.146 45.100 0.044 0.000 1.080 160 G HN 0.656 nan 8.290 nan 0.000 0.569 161 P HA 0.159 nan 4.420 nan 0.000 0.258 161 P C 0.061 177.382 177.300 0.035 0.000 1.172 161 P CA -0.083 63.035 63.100 0.030 0.000 0.762 161 P CB 0.599 32.281 31.700 -0.030 0.000 0.764 162 V N 1.498 121.445 119.914 0.055 0.000 2.461 162 V HA 0.493 4.610 4.120 -0.005 0.000 0.275 162 V C 0.262 176.383 176.094 0.044 0.000 1.047 162 V CA -0.364 61.984 62.300 0.081 0.000 0.955 162 V CB 0.985 32.854 31.823 0.077 0.000 0.988 162 V HN 0.558 nan 8.190 nan 0.000 0.471 163 S N 5.448 121.198 115.700 0.083 0.000 2.532 163 S HA 0.560 5.027 4.470 -0.005 0.000 0.256 163 S C -2.050 172.553 174.600 0.006 0.000 1.298 163 S CA -1.114 57.107 58.200 0.034 0.000 1.166 163 S CB 0.754 63.987 63.200 0.055 0.000 1.022 163 S HN 0.864 nan 8.310 nan 0.000 0.480 164 P HA 0.315 nan 4.420 nan 0.000 0.271 164 P C 0.178 177.275 177.300 -0.339 0.000 1.216 164 P CA -0.149 62.449 63.100 -0.838 0.000 0.776 164 P CB 1.813 32.932 31.700 -0.967 0.000 0.881 165 S N 1.867 117.521 115.700 -0.076 0.000 3.597 165 S HA 0.234 4.701 4.470 -0.005 0.000 0.206 165 S C 0.824 175.514 174.600 0.151 0.000 0.948 165 S CA 0.065 58.330 58.200 0.108 0.000 0.863 165 S CB 0.200 63.521 63.200 0.201 0.000 1.015 165 S HN 0.342 nan 8.310 nan 0.000 0.616 166 R N 0.548 121.247 120.500 0.332 0.000 2.917 166 R HA 0.592 4.929 4.340 -0.005 0.000 0.220 166 R C -0.714 175.798 176.300 0.354 0.000 1.485 166 R CA -0.757 55.488 56.100 0.242 0.000 1.037 166 R CB 0.077 30.472 30.300 0.158 0.000 1.929 166 R HN 0.062 nan 8.270 nan 0.000 0.526 167 R N 0.967 121.597 120.500 0.217 0.000 2.486 167 R HA -0.116 4.220 4.340 -0.005 0.000 0.304 167 R C -1.024 175.455 176.300 0.298 0.000 0.913 167 R CA 0.763 56.986 56.100 0.205 0.000 1.124 167 R CB -0.033 30.328 30.300 0.102 0.000 0.891 167 R HN 0.432 nan 8.270 nan 0.000 0.410 168 W N 3.740 125.056 121.300 0.026 0.000 2.438 168 W HA 0.455 5.112 4.660 -0.005 0.000 0.324 168 W C -0.556 176.007 176.519 0.073 0.000 1.119 168 W CA -0.367 57.013 57.345 0.059 0.000 1.221 168 W CB 1.605 31.118 29.460 0.089 0.000 1.253 168 W HN 0.446 nan 8.180 nan 0.000 0.555 169 S N 2.726 118.354 115.700 -0.119 0.000 2.709 169 S HA 0.221 4.688 4.470 -0.005 0.000 0.305 169 S C -1.792 172.710 174.600 -0.163 0.000 0.974 169 S CA -0.648 57.536 58.200 -0.027 0.000 0.837 169 S CB 0.413 63.595 63.200 -0.030 0.000 1.032 169 S HN 0.341 nan 8.310 nan 0.000 0.461 170 Y N 1.432 121.613 120.300 -0.198 0.000 2.562 170 Y HA 0.772 5.319 4.550 -0.004 0.000 0.343 170 Y C 0.482 176.281 175.900 -0.169 0.000 1.025 170 Y CA -0.853 57.121 58.100 -0.210 0.000 1.082 170 Y CB 1.663 40.005 38.460 -0.198 0.000 1.264 170 Y HN 0.555 nan 8.280 nan 0.000 0.478 171 R N 0.517 120.976 120.500 -0.069 0.000 2.698 171 R HA 0.713 5.050 4.340 -0.005 0.000 0.275 171 R C -1.776 174.373 176.300 -0.252 0.000 1.001 171 R CA -0.532 55.467 56.100 -0.169 0.000 0.896 171 R CB 2.123 32.290 30.300 -0.221 0.000 1.218 171 R HN 0.775 nan 8.270 nan 0.000 0.462 172 C N 1.564 120.663 119.300 -0.334 0.000 2.562 172 C HA 0.731 5.188 4.460 -0.005 0.000 0.332 172 C C -1.266 173.455 174.990 -0.449 0.000 1.201 172 C CA -0.349 58.510 59.018 -0.265 0.000 1.803 172 C CB 1.030 28.726 27.740 -0.074 0.000 2.328 172 C HN 0.786 nan 8.230 nan 0.000 0.500 173 Y N 0.131 120.418 120.300 -0.021 0.000 2.592 173 Y HA 0.603 5.149 4.550 -0.006 0.000 0.334 173 Y C -0.128 175.703 175.900 -0.115 0.000 1.136 173 Y CA -0.794 57.281 58.100 -0.042 0.000 1.042 173 Y CB 1.743 40.138 38.460 -0.109 0.000 1.325 173 Y HN 0.806 nan 8.280 nan 0.000 0.457 174 A N 2.168 125.071 122.820 0.139 0.000 2.459 174 A HA 0.780 5.097 4.320 -0.005 0.000 0.296 174 A C -2.023 175.581 177.584 0.034 0.000 1.039 174 A CA -0.627 51.378 52.037 -0.054 0.000 0.698 174 A CB 0.783 19.770 19.000 -0.022 0.000 1.261 174 A HN 0.718 nan 8.150 nan 0.000 0.405 175 Y N -0.062 120.230 120.300 -0.014 0.000 2.698 175 Y HA 0.828 5.375 4.550 -0.005 0.000 0.332 175 Y C -0.464 175.461 175.900 0.041 0.000 1.119 175 Y CA -1.242 56.901 58.100 0.072 0.000 1.109 175 Y CB 0.926 39.488 38.460 0.170 0.000 1.308 175 Y HN 0.546 nan 8.280 nan 0.000 0.499 176 D N -0.212 120.367 120.400 0.298 0.000 2.268 176 D HA 0.161 4.798 4.640 -0.005 0.000 0.249 176 D C 0.607 177.056 176.300 0.248 0.000 1.008 176 D CA -0.129 53.973 54.000 0.170 0.000 0.939 176 D CB 2.554 43.417 40.800 0.105 0.000 1.170 176 D HN 0.654 nan 8.370 nan 0.000 0.468 177 S N 1.905 117.690 115.700 0.142 0.000 2.359 177 S HA -0.189 4.278 4.470 -0.005 0.000 0.224 177 S C 1.460 176.113 174.600 0.088 0.000 1.035 177 S CA 1.817 60.089 58.200 0.119 0.000 1.018 177 S CB -0.260 62.981 63.200 0.068 0.000 0.876 177 S HN 0.556 nan 8.310 nan 0.000 0.448 178 N N 0.265 119.008 118.700 0.071 0.000 2.188 178 N HA 0.013 4.750 4.740 -0.005 0.000 0.184 178 N C 0.370 175.914 175.510 0.057 0.000 1.018 178 N CA 0.792 53.874 53.050 0.053 0.000 0.858 178 N CB 0.030 38.542 38.487 0.043 0.000 0.989 178 N HN 0.164 nan 8.380 nan 0.000 0.426 179 S N 0.244 115.992 115.700 0.080 0.000 2.622 179 S HA 0.327 4.794 4.470 -0.005 0.000 0.283 179 S C -2.232 172.417 174.600 0.083 0.000 1.197 179 S CA -1.677 56.569 58.200 0.077 0.000 1.146 179 S CB 0.943 64.192 63.200 0.082 0.000 1.007 179 S HN -0.014 nan 8.310 nan 0.000 0.478 180 P HA 0.150 nan 4.420 nan 0.000 0.245 180 P C 0.175 177.245 177.300 -0.384 0.000 1.199 180 P CA 0.338 63.258 63.100 -0.299 0.000 0.807 180 P CB -0.030 31.395 31.700 -0.458 0.000 1.002 181 Y N -0.242 119.992 120.300 -0.110 0.000 2.583 181 Y HA 0.251 4.798 4.550 -0.005 0.000 0.294 181 Y C 0.386 176.092 175.900 -0.323 0.000 1.170 181 Y CA -0.288 57.659 58.100 -0.256 0.000 1.265 181 Y CB 0.462 38.798 38.460 -0.207 0.000 1.119 181 Y HN -0.319 nan 8.280 nan 0.000 0.522 182 V N 0.328 120.216 119.914 -0.043 0.000 2.419 182 V HA 0.217 4.334 4.120 -0.005 0.000 0.287 182 V C -0.904 175.362 176.094 0.285 0.000 1.017 182 V CA -1.057 61.250 62.300 0.011 0.000 0.844 182 V CB 0.434 32.296 31.823 0.066 0.000 1.011 182 V HN 0.168 nan 8.190 nan 0.000 0.429 183 W N 2.122 123.403 121.300 -0.032 0.000 2.509 183 W HA 0.664 5.322 4.660 -0.003 0.000 0.351 183 W C 0.979 177.504 176.519 0.011 0.000 1.107 183 W CA -1.248 56.090 57.345 -0.012 0.000 1.264 183 W CB 1.405 30.722 29.460 -0.239 0.000 1.312 183 W HN 0.632 nan 8.180 nan 0.000 0.608 184 S N 0.875 116.789 115.700 0.357 0.000 2.617 184 S HA 0.488 4.955 4.470 -0.005 0.000 0.255 184 S C 0.166 174.981 174.600 0.358 0.000 1.318 184 S CA -0.657 57.714 58.200 0.284 0.000 0.978 184 S CB 0.045 63.388 63.200 0.238 0.000 0.961 184 S HN 0.283 nan 8.310 nan 0.000 0.582 185 L N 1.472 122.857 121.223 0.271 0.000 2.473 185 L HA 0.346 4.683 4.340 -0.005 0.000 0.268 185 L C -1.803 175.268 176.870 0.336 0.000 1.215 185 L CA -1.774 53.230 54.840 0.273 0.000 0.823 185 L CB -0.664 41.485 42.059 0.151 0.000 1.099 185 L HN 0.514 nan 8.230 nan 0.000 0.483 186 P HA 0.113 nan 4.420 nan 0.000 0.271 186 P C -0.791 176.485 177.300 -0.039 0.000 1.233 186 P CA -0.258 62.858 63.100 0.025 0.000 0.789 186 P CB 0.866 32.602 31.700 0.060 0.000 0.951 187 S N -0.444 115.172 115.700 -0.140 0.000 2.776 187 S HA 0.284 4.751 4.470 -0.005 0.000 0.306 187 S C -0.083 174.486 174.600 -0.053 0.000 1.114 187 S CA -0.456 57.702 58.200 -0.070 0.000 0.973 187 S CB 0.382 63.537 63.200 -0.074 0.000 1.250 187 S HN 0.483 nan 8.310 nan 0.000 0.549 188 D N -0.064 120.319 120.400 -0.028 0.000 2.325 188 D HA 0.271 4.907 4.640 -0.005 0.000 0.237 188 D C -0.770 175.519 176.300 -0.019 0.000 1.328 188 D CA 0.225 54.216 54.000 -0.015 0.000 0.918 188 D CB 0.174 40.972 40.800 -0.004 0.000 1.156 188 D HN 0.203 nan 8.370 nan 0.000 0.485 189 L N 0.852 122.074 121.223 -0.001 0.000 2.322 189 L HA 0.495 4.832 4.340 -0.005 0.000 0.279 189 L C -0.627 176.262 176.870 0.032 0.000 1.036 189 L CA -0.852 53.995 54.840 0.012 0.000 0.807 189 L CB 1.227 43.297 42.059 0.017 0.000 1.226 189 L HN 0.203 nan 8.230 nan 0.000 0.433 190 L N 2.529 123.788 121.223 0.060 0.000 2.381 190 L HA 0.511 4.848 4.340 -0.005 0.000 0.274 190 L C -0.640 176.307 176.870 0.128 0.000 0.988 190 L CA -0.118 54.756 54.840 0.058 0.000 0.824 190 L CB 1.746 43.802 42.059 -0.005 0.000 1.263 190 L HN 0.706 nan 8.230 nan 0.000 0.410 191 E N 4.988 125.276 120.200 0.146 0.000 2.183 191 E HA 0.463 4.810 4.350 -0.005 0.000 0.271 191 E C -1.441 175.323 176.600 0.273 0.000 0.919 191 E CA -0.735 55.839 56.400 0.290 0.000 0.781 191 E CB 1.326 31.173 29.700 0.246 0.000 1.140 191 E HN 0.632 nan 8.360 nan 0.000 0.402 192 L N 5.070 126.608 121.223 0.525 0.000 2.326 192 L HA 0.341 4.677 4.340 -0.005 0.000 0.278 192 L C -0.184 176.694 176.870 0.013 0.000 1.092 192 L CA -0.677 54.297 54.840 0.223 0.000 0.810 192 L CB 0.682 42.925 42.059 0.305 0.000 1.153 192 L HN 0.503 nan 8.230 nan 0.000 0.439 193 L N 4.518 125.724 121.223 -0.028 0.000 2.272 193 L HA 0.541 4.878 4.340 -0.005 0.000 0.289 193 L C -0.578 176.226 176.870 -0.111 0.000 1.032 193 L CA -0.608 54.192 54.840 -0.066 0.000 0.810 193 L CB 1.655 43.693 42.059 -0.035 0.000 1.205 193 L HN 0.291 nan 8.230 nan 0.000 0.422 194 V N 3.849 123.673 119.914 -0.150 0.000 2.569 194 V HA 0.401 4.518 4.120 -0.005 0.000 0.301 194 V C -1.485 174.532 176.094 -0.129 0.000 1.044 194 V CA -1.037 61.170 62.300 -0.156 0.000 0.874 194 V CB 1.759 33.453 31.823 -0.215 0.000 1.002 194 V HN 0.734 nan 8.190 nan 0.000 0.424 195 P HA 0.527 nan 4.420 nan 0.000 0.293 195 P C 0.031 177.281 177.300 -0.084 0.000 1.298 195 P CA -0.087 62.960 63.100 -0.087 0.000 0.757 195 P CB 0.797 32.447 31.700 -0.083 0.000 1.262 196 G N 0.000 108.760 108.800 -0.066 0.000 5.446 196 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 196 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 196 G CA 0.000 45.066 45.100 -0.056 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925