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 2sfa_1_A DATA FIRST_RESID 1 DATA SEQUENCE IAGGEAIYAA GGGRcSLGFN VRSSSGATYA LTAGHcTEIA STWYTNSGQT DATA SEQUENCE SLLGTRAGTS FPGNDYGLIR HSNASAADGR VYLYNGSYRD ITGAGNAYVG DATA SEQUENCE QTVQRSGSTT GLHSGRVTGL NATVNYGGGD IVSGLIQTNV cAEPGDSGGA DATA SEQUENCE LFAGSTALGL TSGGSGNcRT GGTTFFQPVT EALSAYGVSI L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.151 176.117 0.056 0.000 1.063 1 I CA 0.000 61.326 61.300 0.044 0.000 1.566 1 I CB 0.000 38.051 38.000 0.085 0.000 1.214 2 A N 4.489 127.357 122.820 0.080 0.000 2.288 2 A HA 0.877 5.192 4.320 -0.009 0.000 0.328 2 A C 0.214 177.846 177.584 0.080 0.000 1.123 2 A CA -0.087 52.021 52.037 0.120 0.000 0.861 2 A CB 0.969 20.150 19.000 0.302 0.000 1.272 2 A HN 0.964 nan 8.150 nan 0.000 0.490 3 G N -1.501 107.324 108.800 0.042 0.000 2.432 3 G HA2 0.488 4.443 3.960 -0.009 0.000 0.239 3 G HA3 0.488 4.443 3.960 -0.009 0.000 0.239 3 G C 1.147 176.048 174.900 0.002 0.000 1.291 3 G CA 0.579 45.630 45.100 -0.082 0.000 0.863 3 G HN 2.278 nan 8.290 nan 0.000 0.560 4 G N 1.181 109.989 108.800 0.014 0.000 2.258 4 G HA2 -0.239 3.716 3.960 -0.009 0.000 0.233 4 G HA3 -0.239 3.716 3.960 -0.009 0.000 0.233 4 G C 0.379 175.447 174.900 0.281 0.000 1.006 4 G CA 0.433 45.646 45.100 0.188 0.000 0.620 4 G HN 0.786 nan 8.290 nan 0.000 0.511 5 E N 1.069 121.376 120.200 0.178 0.000 2.373 5 E HA 0.550 4.895 4.350 -0.009 0.000 0.263 5 E C 0.797 177.454 176.600 0.095 0.000 1.073 5 E CA -0.071 56.424 56.400 0.158 0.000 0.894 5 E CB 1.015 30.745 29.700 0.050 0.000 1.008 5 E HN 0.709 nan 8.360 nan 0.000 0.420 6 A N 2.750 125.625 122.820 0.093 0.000 2.462 6 A HA 0.334 4.649 4.320 -0.009 0.000 0.243 6 A C 0.121 177.670 177.584 -0.058 0.000 1.076 6 A CA -0.046 51.961 52.037 -0.050 0.000 0.773 6 A CB -0.309 18.623 19.000 -0.113 0.000 1.010 6 A HN 0.585 nan 8.150 nan 0.000 0.493 7 I N -1.107 119.370 120.570 -0.156 0.000 2.545 7 I HA 0.736 4.900 4.170 -0.009 0.000 0.292 7 I C -1.591 174.560 176.117 0.056 0.000 1.040 7 I CA -0.893 60.448 61.300 0.068 0.000 1.068 7 I CB 1.901 39.940 38.000 0.064 0.000 1.251 7 I HN 0.527 nan 8.210 nan 0.000 0.424 8 Y N 3.869 124.416 120.300 0.412 0.000 2.376 8 Y HA 0.747 5.294 4.550 -0.005 0.000 0.340 8 Y C 0.416 176.297 175.900 -0.031 0.000 0.965 8 Y CA -0.809 57.429 58.100 0.231 0.000 1.078 8 Y CB 2.266 40.815 38.460 0.148 0.000 1.193 8 Y HN 0.823 nan 8.280 nan 0.000 0.452 9 A N 2.101 124.705 122.820 -0.359 0.000 2.354 9 A HA 0.694 5.009 4.320 -0.009 0.000 0.269 9 A C 0.102 177.482 177.584 -0.341 0.000 1.109 9 A CA -0.371 51.059 52.037 -1.012 0.000 0.800 9 A CB -0.019 18.345 19.000 -1.059 0.000 1.045 9 A HN 0.920 nan 8.150 nan 0.000 0.489 10 A N 1.424 124.078 122.820 -0.277 0.000 2.545 10 A HA 0.459 4.774 4.320 -0.009 0.000 0.253 10 A C 1.521 179.032 177.584 -0.120 0.000 1.074 10 A CA 0.810 52.813 52.037 -0.057 0.000 0.760 10 A CB -0.985 18.026 19.000 0.018 0.000 1.005 10 A HN 2.752 nan 8.150 nan 0.000 0.506 11 G N 1.357 110.094 108.800 -0.105 0.000 2.137 11 G HA2 0.344 4.299 3.960 -0.009 0.000 0.237 11 G HA3 0.344 4.299 3.960 -0.009 0.000 0.237 11 G C 1.384 176.239 174.900 -0.074 0.000 1.002 11 G CA 0.601 45.650 45.100 -0.086 0.000 0.702 11 G HN 3.191 nan 8.290 nan 0.000 0.515 12 G N -2.001 106.757 108.800 -0.070 0.000 2.697 12 G HA2 0.602 4.556 3.960 -0.009 0.000 0.686 12 G HA3 0.602 4.556 3.960 -0.009 0.000 0.686 12 G C 0.932 175.807 174.900 -0.041 0.000 1.179 12 G CA 1.105 46.188 45.100 -0.029 0.000 0.765 12 G HN 2.685 nan 8.290 nan 0.000 0.649 13 G N -0.200 108.612 108.800 0.020 0.000 3.055 13 G HA2 0.481 4.436 3.960 -0.009 0.000 0.685 13 G HA3 0.481 4.436 3.960 -0.009 0.000 0.685 13 G C -0.600 174.341 174.900 0.067 0.000 1.212 13 G CA 0.366 45.482 45.100 0.027 0.000 0.822 13 G HN 1.521 nan 8.290 nan 0.000 0.610 14 R N 1.045 121.573 120.500 0.048 0.000 2.599 14 R HA 0.852 5.187 4.340 -0.009 0.000 0.295 14 R C -0.035 176.253 176.300 -0.019 0.000 0.963 14 R CA -0.409 55.647 56.100 -0.074 0.000 0.883 14 R CB 1.536 31.726 30.300 -0.183 0.000 1.171 14 R HN 0.802 nan 8.270 nan 0.000 0.450 15 c N 0.248 118.828 118.600 -0.034 0.000 3.301 15 c HA 0.674 5.239 4.570 -0.009 0.000 0.367 15 c C -0.707 173.320 174.090 -0.105 0.000 1.980 15 c CA -0.480 55.812 56.329 -0.061 0.000 1.349 15 c CB 2.395 44.850 42.510 -0.092 0.000 2.412 15 c HN 0.849 nan 8.230 nan 0.000 0.451 16 S N 0.134 115.770 115.700 -0.106 0.000 2.566 16 S HA 0.647 5.112 4.470 -0.009 0.000 0.298 16 S C -0.994 173.537 174.600 -0.114 0.000 1.083 16 S CA -0.367 57.788 58.200 -0.075 0.000 0.978 16 S CB 1.411 64.596 63.200 -0.025 0.000 1.073 16 S HN 0.595 nan 8.310 nan 0.000 0.491 17 L N 2.272 123.441 121.223 -0.090 0.000 2.397 17 L HA 0.508 4.843 4.340 -0.009 0.000 0.271 17 L C 1.221 177.991 176.870 -0.167 0.000 1.148 17 L CA 0.205 54.974 54.840 -0.119 0.000 0.825 17 L CB 0.581 42.603 42.059 -0.062 0.000 1.117 17 L HN 0.864 nan 8.230 nan 0.000 0.456 18 G N 3.710 112.382 108.800 -0.213 0.000 2.655 18 G HA2 0.117 4.072 3.960 -0.009 0.000 0.217 18 G HA3 0.117 4.072 3.960 -0.009 0.000 0.217 18 G C -0.411 174.001 174.900 -0.813 0.000 1.279 18 G CA 0.041 44.870 45.100 -0.451 0.000 0.870 18 G HN 0.458 nan 8.290 nan 0.000 0.560 19 F N -0.441 119.536 119.950 0.046 0.000 2.631 19 F HA 0.436 4.953 4.527 -0.017 0.000 0.308 19 F C -0.618 175.219 175.800 0.063 0.000 1.097 19 F CA -1.288 56.738 58.000 0.044 0.000 0.952 19 F CB 1.503 40.525 39.000 0.037 0.000 1.307 19 F HN -0.088 nan 8.300 nan 0.000 0.450 20 N N 1.551 120.408 118.700 0.262 0.000 2.499 20 N HA 0.597 5.332 4.740 -0.009 0.000 0.281 20 N C -0.829 174.797 175.510 0.192 0.000 1.098 20 N CA -0.111 53.072 53.050 0.222 0.000 0.979 20 N CB 1.963 40.548 38.487 0.164 0.000 1.121 20 N HN 0.534 nan 8.380 nan 0.000 0.466 21 V N -0.054 119.980 119.914 0.201 0.000 3.160 21 V HA 0.824 4.939 4.120 -0.009 0.000 0.310 21 V C -0.661 175.553 176.094 0.200 0.000 1.181 21 V CA -1.165 61.233 62.300 0.163 0.000 1.047 21 V CB 2.395 34.303 31.823 0.143 0.000 1.068 21 V HN 0.800 nan 8.190 nan 0.000 0.441 22 R N 0.547 121.142 120.500 0.158 0.000 2.698 22 R HA 0.792 5.127 4.340 -0.009 0.000 0.275 22 R C -0.351 176.045 176.300 0.160 0.000 1.001 22 R CA -0.043 56.164 56.100 0.179 0.000 0.896 22 R CB 1.765 32.119 30.300 0.090 0.000 1.218 22 R HN 1.106 nan 8.270 nan 0.000 0.462 23 S N 0.577 116.404 115.700 0.211 0.000 2.655 23 S HA 0.077 4.542 4.470 -0.009 0.000 0.265 23 S C 1.026 175.679 174.600 0.088 0.000 1.240 23 S CA -0.204 58.082 58.200 0.145 0.000 0.986 23 S CB 1.307 64.623 63.200 0.193 0.000 0.985 23 S HN 0.813 nan 8.310 nan 0.000 0.562 24 S N 0.046 115.784 115.700 0.063 0.000 2.507 24 S HA -0.093 4.372 4.470 -0.009 0.000 0.235 24 S C 1.607 176.232 174.600 0.041 0.000 0.988 24 S CA 0.750 58.975 58.200 0.043 0.000 0.944 24 S CB -0.913 62.306 63.200 0.032 0.000 0.762 24 S HN 1.038 nan 8.310 nan 0.000 0.526 25 S N 0.159 115.891 115.700 0.054 0.000 2.575 25 S HA 0.476 4.941 4.470 -0.009 0.000 0.215 25 S C 1.502 176.124 174.600 0.036 0.000 0.966 25 S CA 0.430 58.655 58.200 0.042 0.000 0.911 25 S CB -0.346 62.882 63.200 0.047 0.000 0.780 25 S HN 1.381 nan 8.310 nan 0.000 0.514 26 G N 0.585 109.412 108.800 0.044 0.000 2.157 26 G HA2 -0.077 3.877 3.960 -0.009 0.000 0.239 26 G HA3 -0.077 3.877 3.960 -0.009 0.000 0.239 26 G C 0.234 175.142 174.900 0.014 0.000 0.982 26 G CA -0.120 44.995 45.100 0.025 0.000 0.650 26 G HN 1.281 nan 8.290 nan 0.000 0.527 27 A N 0.496 123.339 122.820 0.037 0.000 2.388 27 A HA 0.755 5.070 4.320 -0.009 0.000 0.257 27 A C 0.811 178.354 177.584 -0.068 0.000 1.095 27 A CA 1.086 53.096 52.037 -0.045 0.000 0.791 27 A CB 0.410 19.397 19.000 -0.021 0.000 1.029 27 A HN 1.779 nan 8.150 nan 0.000 0.489 28 T N -0.311 114.108 114.554 -0.224 0.000 2.888 28 T HA 0.762 5.107 4.350 -0.009 0.000 0.284 28 T C -0.734 173.802 174.700 -0.273 0.000 1.017 28 T CA -0.383 61.655 62.100 -0.102 0.000 1.022 28 T CB 0.749 69.577 68.868 -0.067 0.000 1.013 28 T HN 0.503 nan 8.240 nan 0.000 0.465 29 Y N -0.290 120.135 120.300 0.208 0.000 2.644 29 Y HA 0.703 5.247 4.550 -0.009 0.000 0.338 29 Y C -0.113 175.833 175.900 0.078 0.000 1.119 29 Y CA -1.483 56.663 58.100 0.077 0.000 1.060 29 Y CB 1.817 40.246 38.460 -0.051 0.000 1.294 29 Y HN 1.057 nan 8.280 nan 0.000 0.472 30 A N 1.561 124.412 122.820 0.050 0.000 2.331 30 A HA 0.771 5.085 4.320 -0.009 0.000 0.320 30 A C -1.404 176.171 177.584 -0.016 0.000 1.138 30 A CA -0.629 51.411 52.037 0.006 0.000 0.790 30 A CB 0.629 19.528 19.000 -0.169 0.000 1.206 30 A HN 0.715 nan 8.150 nan 0.000 0.470 31 L N 1.526 122.775 121.223 0.044 0.000 2.357 31 L HA 0.716 5.051 4.340 -0.009 0.000 0.273 31 L C 0.694 177.549 176.870 -0.026 0.000 1.080 31 L CA -0.041 54.831 54.840 0.052 0.000 0.803 31 L CB 1.933 44.093 42.059 0.167 0.000 1.174 31 L HN 0.914 nan 8.230 nan 0.000 0.443 32 T N 1.129 115.653 114.554 -0.050 0.000 2.648 32 T HA 0.604 4.949 4.350 -0.009 0.000 0.304 32 T C -1.343 173.298 174.700 -0.098 0.000 1.312 32 T CA -0.078 61.940 62.100 -0.137 0.000 1.023 32 T CB 1.222 69.908 68.868 -0.304 0.000 1.612 32 T HN 0.627 nan 8.240 nan 0.000 0.487 33 A N 0.104 122.793 122.820 -0.218 0.000 2.371 33 A HA 0.582 4.897 4.320 -0.009 0.000 0.257 33 A C 1.535 178.942 177.584 -0.294 0.000 1.089 33 A CA 0.398 52.274 52.037 -0.268 0.000 0.794 33 A CB -0.039 18.599 19.000 -0.603 0.000 1.029 33 A HN 1.103 nan 8.150 nan 0.000 0.488 34 G N 0.359 109.064 108.800 -0.158 0.000 2.422 34 G HA2 -0.206 3.749 3.960 -0.009 0.000 0.218 34 G HA3 -0.206 3.749 3.960 -0.009 0.000 0.218 34 G C 1.231 175.983 174.900 -0.247 0.000 1.140 34 G CA 1.159 46.214 45.100 -0.075 0.000 0.775 34 G HN 1.047 nan 8.290 nan 0.000 0.545 35 H N -0.920 117.733 119.070 -0.695 0.000 2.521 35 H HA 0.027 4.575 4.556 -0.013 0.000 0.286 35 H C 1.991 177.061 175.328 -0.430 0.000 1.034 35 H CA 1.042 56.420 56.048 -1.117 0.000 1.278 35 H CB -0.551 28.141 29.762 -1.783 0.000 1.386 35 H HN 0.319 nan 8.280 nan 0.000 0.567 36 c N 1.447 119.736 118.600 -0.518 0.000 2.602 36 c HA -0.069 4.496 4.570 -0.009 0.000 0.282 36 c C 3.173 177.292 174.090 0.049 0.000 1.313 36 c CA 1.396 57.597 56.329 -0.214 0.000 1.699 36 c CB -0.539 41.751 42.510 -0.366 0.000 2.124 36 c HN 0.815 nan 8.230 nan 0.000 0.509 37 T N 1.324 115.814 114.554 -0.106 0.000 2.929 37 T HA -0.220 4.125 4.350 -0.009 0.000 0.271 37 T C 1.426 176.240 174.700 0.190 0.000 1.085 37 T CA 1.837 63.969 62.100 0.054 0.000 1.125 37 T CB -0.709 68.113 68.868 -0.077 0.000 0.874 37 T HN 0.850 nan 8.240 nan 0.000 0.494 38 E N 1.938 122.208 120.200 0.116 0.000 2.268 38 E HA -0.095 4.250 4.350 -0.009 0.000 0.195 38 E C 2.258 178.946 176.600 0.146 0.000 0.995 38 E CA 1.066 57.548 56.400 0.138 0.000 0.836 38 E CB -0.784 29.011 29.700 0.158 0.000 0.763 38 E HN 0.852 nan 8.360 nan 0.000 0.491 39 I N -1.817 118.859 120.570 0.176 0.000 2.876 39 I HA 0.279 4.443 4.170 -0.009 0.000 0.264 39 I C 0.810 176.968 176.117 0.068 0.000 1.204 39 I CA 0.227 61.596 61.300 0.115 0.000 1.485 39 I CB 0.238 38.288 38.000 0.083 0.000 1.103 39 I HN 0.133 nan 8.210 nan 0.000 0.446 40 A N 0.632 123.527 122.820 0.125 0.000 2.605 40 A HA 0.522 4.837 4.320 -0.009 0.000 0.294 40 A C 0.545 178.214 177.584 0.141 0.000 1.062 40 A CA 0.035 52.061 52.037 -0.018 0.000 0.682 40 A CB 0.740 19.537 19.000 -0.338 0.000 1.278 40 A HN 0.216 nan 8.150 nan 0.000 0.410 41 S N -0.396 115.339 115.700 0.059 0.000 2.458 41 S HA 0.161 4.626 4.470 -0.009 0.000 0.223 41 S C 0.629 175.307 174.600 0.131 0.000 1.019 41 S CA 1.226 59.507 58.200 0.135 0.000 0.937 41 S CB -0.127 63.119 63.200 0.076 0.000 0.788 41 S HN 0.870 nan 8.310 nan 0.000 0.511 42 T N 1.910 116.419 114.554 -0.075 0.000 2.807 42 T HA 0.568 4.913 4.350 -0.009 0.000 0.279 42 T C -1.413 173.037 174.700 -0.416 0.000 0.993 42 T CA -0.467 61.559 62.100 -0.125 0.000 0.970 42 T CB 0.836 69.651 68.868 -0.088 0.000 0.950 42 T HN 0.425 nan 8.240 nan 0.000 0.441 43 W N 1.578 122.706 121.300 -0.285 0.000 2.844 43 W HA 0.672 5.328 4.660 -0.007 0.000 0.340 43 W C -1.071 175.146 176.519 -0.505 0.000 1.093 43 W CA -0.819 56.395 57.345 -0.220 0.000 1.212 43 W CB 1.288 30.675 29.460 -0.123 0.000 1.422 43 W HN 0.592 nan 8.180 nan 0.000 0.515 44 Y N -0.192 120.268 120.300 0.267 0.000 2.602 44 Y HA 0.368 4.913 4.550 -0.009 0.000 0.342 44 Y C 1.276 177.349 175.900 0.288 0.000 1.029 44 Y CA -0.957 57.263 58.100 0.200 0.000 1.080 44 Y CB 2.089 40.610 38.460 0.102 0.000 1.284 44 Y HN 0.436 nan 8.280 nan 0.000 0.485 45 T N -2.812 111.957 114.554 0.360 0.000 3.069 45 T HA 0.176 4.521 4.350 -0.009 0.000 0.252 45 T C -0.174 174.725 174.700 0.332 0.000 1.053 45 T CA -0.081 62.208 62.100 0.315 0.000 0.964 45 T CB -0.490 68.488 68.868 0.184 0.000 1.005 45 T HN 0.600 nan 8.240 nan 0.000 0.532 46 N N -0.217 118.618 118.700 0.225 0.000 2.262 46 N HA 0.325 5.060 4.740 -0.009 0.000 0.295 46 N C 0.614 175.771 175.510 -0.588 0.000 1.161 46 N CA -0.600 52.416 53.050 -0.056 0.000 0.767 46 N CB 1.576 40.042 38.487 -0.035 0.000 1.499 46 N HN -0.072 nan 8.380 nan 0.000 0.476 47 S N 0.461 115.651 115.700 -0.851 0.000 2.383 47 S HA -0.055 4.410 4.470 -0.009 0.000 0.229 47 S C 1.588 175.861 174.600 -0.545 0.000 1.030 47 S CA 1.721 59.278 58.200 -1.071 0.000 1.002 47 S CB -0.945 61.939 63.200 -0.526 0.000 0.829 47 S HN 0.785 nan 8.310 nan 0.000 0.467 48 G N -0.438 108.151 108.800 -0.350 0.000 2.679 48 G HA2 0.019 3.974 3.960 -0.009 0.000 0.212 48 G HA3 0.019 3.974 3.960 -0.009 0.000 0.212 48 G C 0.276 174.991 174.900 -0.309 0.000 1.137 48 G CA 0.290 45.239 45.100 -0.252 0.000 0.787 48 G HN 0.658 nan 8.290 nan 0.000 0.534 49 Q N -0.560 119.017 119.800 -0.371 0.000 2.463 49 Q HA -0.206 4.129 4.340 -0.009 0.000 0.299 49 Q C 1.334 176.943 176.000 -0.652 0.000 1.353 49 Q CA 0.779 56.188 55.803 -0.657 0.000 0.828 49 Q CB -2.094 26.129 28.738 -0.859 0.000 1.157 49 Q HN 0.676 nan 8.270 nan 0.000 0.436 50 T N -5.804 108.624 114.554 -0.210 0.000 2.969 50 T HA 0.173 4.518 4.350 -0.009 0.000 0.250 50 T C 0.548 175.329 174.700 0.134 0.000 1.021 50 T CA 0.405 62.474 62.100 -0.053 0.000 1.003 50 T CB 0.540 69.370 68.868 -0.064 0.000 1.040 50 T HN 0.161 nan 8.240 nan 0.000 0.492 51 S N 2.688 118.512 115.700 0.207 0.000 2.420 51 S HA 0.620 5.084 4.470 -0.009 0.000 0.313 51 S C -0.556 174.220 174.600 0.293 0.000 1.079 51 S CA -0.856 57.466 58.200 0.203 0.000 1.104 51 S CB 1.299 64.575 63.200 0.127 0.000 0.969 51 S HN 0.422 nan 8.310 nan 0.000 0.471 52 L N 4.626 125.953 121.223 0.174 0.000 2.410 52 L HA 0.288 4.623 4.340 -0.009 0.000 0.273 52 L C 0.858 177.696 176.870 -0.053 0.000 1.152 52 L CA 0.168 54.960 54.840 -0.080 0.000 0.855 52 L CB 0.395 42.401 42.059 -0.087 0.000 1.129 52 L HN 0.779 nan 8.230 nan 0.000 0.463 53 L N 4.054 125.209 121.223 -0.114 0.000 2.130 53 L HA 0.412 4.747 4.340 -0.009 0.000 0.200 53 L C 0.911 177.730 176.870 -0.086 0.000 1.075 53 L CA 1.110 55.929 54.840 -0.034 0.000 0.768 53 L CB 0.096 42.161 42.059 0.011 0.000 0.933 53 L HN 0.869 nan 8.230 nan 0.000 0.451 54 G N -1.186 107.548 108.800 -0.111 0.000 2.344 54 G HA2 0.198 4.153 3.960 -0.009 0.000 0.282 54 G HA3 0.198 4.153 3.960 -0.009 0.000 0.282 54 G C -1.112 173.775 174.900 -0.022 0.000 1.281 54 G CA 0.070 45.114 45.100 -0.092 0.000 0.877 54 G HN 0.207 nan 8.290 nan 0.000 0.494 55 T N -2.012 112.539 114.554 -0.005 0.000 2.893 55 T HA 0.702 5.047 4.350 -0.009 0.000 0.291 55 T C 0.142 174.886 174.700 0.073 0.000 1.028 55 T CA -0.539 61.603 62.100 0.071 0.000 0.995 55 T CB 2.225 71.113 68.868 0.034 0.000 1.051 55 T HN 0.855 nan 8.240 nan 0.000 0.470 56 R N 1.106 121.690 120.500 0.139 0.000 2.538 56 R HA 0.368 4.703 4.340 -0.009 0.000 0.282 56 R C 0.642 176.971 176.300 0.048 0.000 1.009 56 R CA 0.541 56.692 56.100 0.085 0.000 1.063 56 R CB 0.004 30.399 30.300 0.158 0.000 0.945 56 R HN 0.890 nan 8.270 nan 0.000 0.414 57 A N 3.223 126.046 122.820 0.004 0.000 2.390 57 A HA 0.353 4.668 4.320 -0.009 0.000 0.225 57 A C 0.299 177.833 177.584 -0.083 0.000 1.232 57 A CA 0.468 52.500 52.037 -0.009 0.000 0.964 57 A CB 0.824 19.861 19.000 0.061 0.000 1.064 57 A HN 0.863 nan 8.150 nan 0.000 0.525 58 G N -1.479 107.277 108.800 -0.072 0.000 2.442 58 G HA2 0.504 4.458 3.960 -0.009 0.000 0.296 58 G HA3 0.504 4.458 3.960 -0.009 0.000 0.296 58 G C -1.058 173.909 174.900 0.112 0.000 1.564 58 G CA 0.348 45.462 45.100 0.023 0.000 0.828 58 G HN 0.848 nan 8.290 nan 0.000 0.571 59 T N -1.521 113.138 114.554 0.176 0.000 3.032 59 T HA 0.674 5.019 4.350 -0.009 0.000 0.312 59 T C -1.079 173.670 174.700 0.080 0.000 1.078 59 T CA -0.105 62.076 62.100 0.135 0.000 1.028 59 T CB 1.836 70.765 68.868 0.102 0.000 1.091 59 T HN 1.345 nan 8.240 nan 0.000 0.457 60 S N 4.728 120.394 115.700 -0.057 0.000 2.395 60 S HA 0.688 5.152 4.470 -0.009 0.000 0.207 60 S C -1.460 173.049 174.600 -0.151 0.000 1.454 60 S CA -0.678 57.356 58.200 -0.276 0.000 1.211 60 S CB -0.461 62.271 63.200 -0.780 0.000 1.093 60 S HN 0.657 nan 8.310 nan 0.000 0.472 61 F N 5.952 125.817 119.950 -0.143 0.000 2.604 61 F HA 0.646 5.166 4.527 -0.012 0.000 0.316 61 F C -2.582 173.209 175.800 -0.016 0.000 1.136 61 F CA -1.483 56.480 58.000 -0.060 0.000 0.989 61 F CB 1.444 40.448 39.000 0.008 0.000 1.258 61 F HN 0.366 nan 8.300 nan 0.000 0.451 62 P HA 0.462 nan 4.420 nan 0.000 0.273 62 P C 0.516 177.598 177.300 -0.364 0.000 1.250 62 P CA 1.184 63.704 63.100 -0.967 0.000 0.793 62 P CB 1.204 32.379 31.700 -0.875 0.000 1.011 63 G N 1.203 109.859 108.800 -0.240 0.000 5.353 63 G HA2 -0.249 3.705 3.960 -0.009 0.000 0.283 63 G HA3 -0.249 3.705 3.960 -0.009 0.000 0.283 63 G C 0.285 175.154 174.900 -0.051 0.000 1.457 63 G CA 0.468 45.497 45.100 -0.120 0.000 0.951 63 G HN 0.752 nan 8.290 nan 0.000 0.731 64 N N 0.776 119.440 118.700 -0.060 0.000 2.643 64 N HA 0.575 5.310 4.740 -0.009 0.000 0.305 64 N C -1.165 174.402 175.510 0.094 0.000 1.283 64 N CA -0.160 52.889 53.050 -0.001 0.000 0.946 64 N CB 1.011 39.403 38.487 -0.158 0.000 1.149 64 N HN 0.309 nan 8.380 nan 0.000 0.600 65 D N 0.001 120.490 120.400 0.148 0.000 2.823 65 D HA 0.177 4.812 4.640 -0.009 0.000 0.255 65 D C -1.840 174.584 176.300 0.207 0.000 1.257 65 D CA -0.248 53.913 54.000 0.269 0.000 0.803 65 D CB -0.083 40.974 40.800 0.428 0.000 1.384 65 D HN 0.508 nan 8.370 nan 0.000 0.541 66 Y N -0.726 119.666 120.300 0.153 0.000 2.597 66 Y HA 0.882 5.424 4.550 -0.013 0.000 0.340 66 Y C -0.327 175.650 175.900 0.128 0.000 1.097 66 Y CA -1.322 56.846 58.100 0.113 0.000 1.037 66 Y CB 1.367 39.904 38.460 0.129 0.000 1.305 66 Y HN 0.098 nan 8.280 nan 0.000 0.463 67 G N 1.100 110.099 108.800 0.331 0.000 2.698 67 G HA2 0.578 4.533 3.960 -0.009 0.000 0.293 67 G HA3 0.578 4.533 3.960 -0.009 0.000 0.293 67 G C -2.811 172.133 174.900 0.073 0.000 1.437 67 G CA -0.992 44.219 45.100 0.184 0.000 0.852 67 G HN 0.771 nan 8.290 nan 0.000 0.499 68 L N 0.305 121.471 121.223 -0.094 0.000 2.386 68 L HA 0.803 5.138 4.340 -0.009 0.000 0.271 68 L C -0.924 175.845 176.870 -0.168 0.000 0.993 68 L CA -0.798 53.902 54.840 -0.233 0.000 0.819 68 L CB 1.841 43.491 42.059 -0.681 0.000 1.294 68 L HN 0.472 nan 8.230 nan 0.000 0.414 69 I N 3.972 124.466 120.570 -0.128 0.000 2.436 69 I HA 0.470 4.635 4.170 -0.009 0.000 0.289 69 I C -0.496 175.595 176.117 -0.044 0.000 1.010 69 I CA -0.921 60.294 61.300 -0.141 0.000 1.098 69 I CB 1.704 39.508 38.000 -0.327 0.000 1.266 69 I HN 0.510 nan 8.210 nan 0.000 0.434 70 R N 5.651 126.140 120.500 -0.017 0.000 2.389 70 R HA 0.222 4.556 4.340 -0.009 0.000 0.295 70 R C -0.398 175.753 176.300 -0.249 0.000 1.075 70 R CA -0.097 55.890 56.100 -0.190 0.000 1.005 70 R CB 0.169 30.404 30.300 -0.109 0.000 0.987 70 R HN 0.413 nan 8.270 nan 0.000 0.452 71 H N 2.274 121.203 119.070 -0.235 0.000 2.803 71 H HA 0.012 4.563 4.556 -0.009 0.000 0.330 71 H C 0.738 175.986 175.328 -0.133 0.000 1.057 71 H CA 1.028 56.987 56.048 -0.147 0.000 1.458 71 H CB 1.206 30.885 29.762 -0.139 0.000 1.470 71 H HN 0.819 nan 8.280 nan 0.000 0.560 72 S N 2.324 118.038 115.700 0.023 0.000 2.470 72 S HA -0.100 4.365 4.470 -0.009 0.000 0.225 72 S C 0.781 175.388 174.600 0.012 0.000 1.006 72 S CA 0.076 58.274 58.200 -0.004 0.000 0.934 72 S CB 0.191 63.380 63.200 -0.018 0.000 0.778 72 S HN 0.576 nan 8.310 nan 0.000 0.517 73 N N 0.326 119.056 118.700 0.049 0.000 2.504 73 N HA 0.617 5.352 4.740 -0.009 0.000 0.280 73 N C 0.365 175.839 175.510 -0.059 0.000 1.052 73 N CA 0.089 53.139 53.050 0.001 0.000 0.887 73 N CB 1.553 40.041 38.487 0.002 0.000 1.323 73 N HN 0.048 nan 8.380 nan 0.000 0.509 74 A N 2.245 125.011 122.820 -0.090 0.000 2.024 74 A HA -0.091 4.223 4.320 -0.009 0.000 0.220 74 A C 1.842 179.306 177.584 -0.199 0.000 1.164 74 A CA 1.624 53.564 52.037 -0.162 0.000 0.643 74 A CB -0.432 18.501 19.000 -0.112 0.000 0.806 74 A HN 0.621 nan 8.150 nan 0.000 0.451 75 S N -0.656 114.962 115.700 -0.136 0.000 2.474 75 S HA 0.098 4.563 4.470 -0.009 0.000 0.235 75 S C 1.889 176.400 174.600 -0.149 0.000 0.997 75 S CA 0.769 58.895 58.200 -0.123 0.000 0.949 75 S CB -0.194 62.959 63.200 -0.078 0.000 0.766 75 S HN 0.769 nan 8.310 nan 0.000 0.517 76 A N 0.649 123.361 122.820 -0.181 0.000 2.208 76 A HA 0.535 4.850 4.320 -0.009 0.000 0.209 76 A C 1.171 178.584 177.584 -0.284 0.000 1.161 76 A CA 0.373 52.325 52.037 -0.142 0.000 0.782 76 A CB -0.195 18.812 19.000 0.012 0.000 0.816 76 A HN 0.374 nan 8.150 nan 0.000 0.477 77 A N 1.007 123.522 122.820 -0.508 0.000 3.004 77 A HA 0.398 4.713 4.320 -0.009 0.000 0.286 77 A C -0.406 177.065 177.584 -0.189 0.000 1.632 77 A CA -0.325 51.413 52.037 -0.498 0.000 1.339 77 A CB -0.566 18.067 19.000 -0.612 0.000 1.136 77 A HN 0.232 nan 8.150 nan 0.000 0.577 78 D N 2.204 122.539 120.400 -0.108 0.000 2.317 78 D HA 0.326 4.961 4.640 -0.009 0.000 0.252 78 D C 1.067 177.356 176.300 -0.018 0.000 1.174 78 D CA 0.316 54.270 54.000 -0.075 0.000 0.866 78 D CB 1.181 41.930 40.800 -0.084 0.000 1.127 78 D HN 0.325 nan 8.370 nan 0.000 0.467 79 G N 4.157 112.945 108.800 -0.019 0.000 3.530 79 G HA2 0.132 4.087 3.960 -0.009 0.000 0.269 79 G HA3 0.132 4.087 3.960 -0.009 0.000 0.269 79 G C 0.387 175.309 174.900 0.037 0.000 1.314 79 G CA -0.285 44.828 45.100 0.022 0.000 1.441 79 G HN 0.359 nan 8.290 nan 0.000 0.595 80 R N -1.373 119.158 120.500 0.050 0.000 2.888 80 R HA 0.659 4.993 4.340 -0.009 0.000 0.264 80 R C -1.410 174.951 176.300 0.102 0.000 1.045 80 R CA -0.864 55.282 56.100 0.076 0.000 0.962 80 R CB 2.263 32.617 30.300 0.089 0.000 1.210 80 R HN 0.010 nan 8.270 nan 0.000 0.479 81 V N 1.488 121.431 119.914 0.049 0.000 2.555 81 V HA 0.234 4.349 4.120 -0.009 0.000 0.302 81 V C -1.121 175.012 176.094 0.064 0.000 1.038 81 V CA -0.794 61.477 62.300 -0.049 0.000 0.887 81 V CB 1.531 33.095 31.823 -0.432 0.000 0.991 81 V HN 0.548 nan 8.190 nan 0.000 0.434 82 Y N 4.408 124.637 120.300 -0.118 0.000 2.335 82 Y HA 0.385 4.931 4.550 -0.007 0.000 0.331 82 Y C 0.723 176.460 175.900 -0.271 0.000 1.094 82 Y CA -0.677 57.160 58.100 -0.438 0.000 1.253 82 Y CB 1.023 39.135 38.460 -0.580 0.000 1.203 82 Y HN 0.568 nan 8.280 nan 0.000 0.508 83 L N 6.713 127.485 121.223 -0.751 0.000 2.607 83 L HA 0.032 4.367 4.340 -0.009 0.000 0.228 83 L C -0.045 176.518 176.870 -0.513 0.000 1.123 83 L CA 0.155 54.752 54.840 -0.405 0.000 0.890 83 L CB -0.304 41.644 42.059 -0.186 0.000 1.103 83 L HN 0.884 nan 8.230 nan 0.000 0.468 84 Y N 0.033 119.490 120.300 -1.404 0.000 4.907 84 Y HA -0.354 4.193 4.550 -0.005 0.000 0.246 84 Y C 1.121 176.755 175.900 -0.444 0.000 0.968 84 Y CA 1.090 58.651 58.100 -0.899 0.000 1.961 84 Y CB -2.122 36.126 38.460 -0.353 0.000 1.487 84 Y HN 0.631 nan 8.280 nan 0.000 0.575 85 N N -0.992 117.498 118.700 -0.350 0.000 2.197 85 N HA 0.453 5.188 4.740 -0.009 0.000 0.228 85 N C 1.298 176.764 175.510 -0.074 0.000 1.212 85 N CA 0.252 53.230 53.050 -0.121 0.000 0.883 85 N CB 1.353 39.787 38.487 -0.088 0.000 1.107 85 N HN 0.347 nan 8.380 nan 0.000 0.519 86 G N -0.542 108.203 108.800 -0.092 0.000 2.176 86 G HA2 -0.250 3.705 3.960 -0.009 0.000 0.232 86 G HA3 -0.250 3.705 3.960 -0.009 0.000 0.232 86 G C -0.138 174.792 174.900 0.050 0.000 0.986 86 G CA 0.097 45.244 45.100 0.079 0.000 0.643 86 G HN 0.371 nan 8.290 nan 0.000 0.522 87 S N -0.758 114.874 115.700 -0.113 0.000 2.664 87 S HA 0.865 5.330 4.470 -0.009 0.000 0.304 87 S C -0.928 173.549 174.600 -0.205 0.000 1.099 87 S CA -0.461 57.716 58.200 -0.037 0.000 1.003 87 S CB 1.371 64.555 63.200 -0.026 0.000 1.092 87 S HN 0.338 nan 8.310 nan 0.000 0.525 88 Y N 0.368 120.700 120.300 0.054 0.000 2.545 88 Y HA 0.655 5.200 4.550 -0.007 0.000 0.348 88 Y C 0.022 175.928 175.900 0.011 0.000 1.002 88 Y CA -1.036 57.093 58.100 0.049 0.000 1.039 88 Y CB 1.393 39.890 38.460 0.062 0.000 1.271 88 Y HN 0.502 nan 8.280 nan 0.000 0.467 89 R N 1.585 122.167 120.500 0.137 0.000 2.437 89 R HA 0.351 4.686 4.340 -0.009 0.000 0.310 89 R C -1.580 174.746 176.300 0.043 0.000 0.955 89 R CA -0.560 55.578 56.100 0.064 0.000 0.851 89 R CB 0.912 31.219 30.300 0.012 0.000 1.161 89 R HN 0.661 nan 8.270 nan 0.000 0.446 90 D N 4.139 124.567 120.400 0.046 0.000 2.351 90 D HA 0.109 4.744 4.640 -0.009 0.000 0.251 90 D C -0.251 176.059 176.300 0.017 0.000 1.137 90 D CA -0.118 53.898 54.000 0.027 0.000 0.879 90 D CB 0.631 41.443 40.800 0.020 0.000 1.181 90 D HN 0.392 nan 8.370 nan 0.000 0.448 91 I N 4.167 124.745 120.570 0.013 0.000 2.325 91 I HA 0.094 4.259 4.170 -0.009 0.000 0.291 91 I C 1.560 177.670 176.117 -0.011 0.000 1.019 91 I CA -0.084 61.217 61.300 0.002 0.000 1.302 91 I CB 0.831 38.840 38.000 0.014 0.000 1.401 91 I HN 0.621 nan 8.210 nan 0.000 0.485 92 T N 1.448 115.993 114.554 -0.014 0.000 3.001 92 T HA 0.434 4.779 4.350 -0.009 0.000 0.251 92 T C 0.673 175.352 174.700 -0.035 0.000 1.040 92 T CA 0.151 62.241 62.100 -0.017 0.000 0.985 92 T CB 0.711 69.577 68.868 -0.002 0.000 1.011 92 T HN 0.729 nan 8.240 nan 0.000 0.509 93 G N 0.147 108.911 108.800 -0.059 0.000 2.489 93 G HA2 0.632 4.587 3.960 -0.009 0.000 0.305 93 G HA3 0.632 4.587 3.960 -0.009 0.000 0.305 93 G C -1.885 172.945 174.900 -0.117 0.000 1.311 93 G CA -0.435 44.623 45.100 -0.071 0.000 0.813 93 G HN 0.546 nan 8.290 nan 0.000 0.480 94 A N -1.521 121.235 122.820 -0.107 0.000 2.384 94 A HA 1.031 5.346 4.320 -0.009 0.000 0.312 94 A C 0.252 177.798 177.584 -0.065 0.000 1.113 94 A CA 0.144 52.103 52.037 -0.128 0.000 0.779 94 A CB 1.789 20.705 19.000 -0.140 0.000 1.307 94 A HN 2.232 nan 8.150 nan 0.000 0.436 95 G N -0.182 108.590 108.800 -0.047 0.000 2.721 95 G HA2 0.531 4.486 3.960 -0.009 0.000 0.296 95 G HA3 0.531 4.486 3.960 -0.009 0.000 0.296 95 G C -1.055 173.848 174.900 0.005 0.000 1.383 95 G CA -0.428 44.667 45.100 -0.008 0.000 0.788 95 G HN 1.194 nan 8.290 nan 0.000 0.500 96 N N -0.959 117.762 118.700 0.035 0.000 2.482 96 N HA 0.702 5.437 4.740 -0.009 0.000 0.279 96 N C -0.078 175.471 175.510 0.065 0.000 1.182 96 N CA -0.141 52.939 53.050 0.051 0.000 0.969 96 N CB 2.016 40.541 38.487 0.063 0.000 1.201 96 N HN 0.743 nan 8.380 nan 0.000 0.523 97 A N -0.088 122.759 122.820 0.045 0.000 2.311 97 A HA 0.709 5.024 4.320 -0.009 0.000 0.334 97 A C -1.423 176.203 177.584 0.071 0.000 1.139 97 A CA -0.673 51.342 52.037 -0.035 0.000 0.830 97 A CB 0.303 19.267 19.000 -0.060 0.000 1.234 97 A HN 0.872 nan 8.150 nan 0.000 0.483 98 Y N -1.786 118.507 120.300 -0.012 0.000 2.552 98 Y HA 0.576 5.137 4.550 0.018 0.000 0.337 98 Y C -0.845 175.048 175.900 -0.012 0.000 1.094 98 Y CA -1.550 56.545 58.100 -0.007 0.000 1.028 98 Y CB 0.394 38.849 38.460 -0.009 0.000 1.321 98 Y HN 0.402 nan 8.280 nan 0.000 0.456 99 V N 3.387 123.391 119.914 0.150 0.000 2.540 99 V HA 0.378 4.493 4.120 -0.009 0.000 0.297 99 V C 1.127 177.299 176.094 0.131 0.000 1.024 99 V CA 1.680 64.023 62.300 0.072 0.000 1.105 99 V CB 0.207 32.071 31.823 0.068 0.000 0.938 99 V HN 1.505 nan 8.190 nan 0.000 0.482 100 G N 3.345 112.154 108.800 0.014 0.000 2.194 100 G HA2 -0.234 3.721 3.960 -0.009 0.000 0.236 100 G HA3 -0.234 3.721 3.960 -0.009 0.000 0.236 100 G C 0.287 175.161 174.900 -0.043 0.000 0.987 100 G CA 0.256 45.379 45.100 0.037 0.000 0.635 100 G HN 0.769 nan 8.290 nan 0.000 0.520 101 Q N 1.420 121.007 119.800 -0.354 0.000 2.364 101 Q HA 0.474 4.809 4.340 -0.009 0.000 0.267 101 Q C 0.591 176.413 176.000 -0.297 0.000 0.999 101 Q CA 0.652 56.095 55.803 -0.600 0.000 0.886 101 Q CB 0.490 28.466 28.738 -1.270 0.000 1.243 101 Q HN 0.456 nan 8.270 nan 0.000 0.415 102 T N 2.336 116.772 114.554 -0.197 0.000 2.771 102 T HA 0.528 4.873 4.350 -0.009 0.000 0.291 102 T C -0.366 174.208 174.700 -0.210 0.000 0.954 102 T CA -0.435 61.567 62.100 -0.163 0.000 1.045 102 T CB 0.562 69.369 68.868 -0.102 0.000 0.917 102 T HN 0.457 nan 8.240 nan 0.000 0.484 103 V N 2.205 121.974 119.914 -0.243 0.000 3.074 103 V HA 0.743 4.858 4.120 -0.009 0.000 0.314 103 V C -0.987 174.890 176.094 -0.361 0.000 1.117 103 V CA -1.179 60.926 62.300 -0.326 0.000 1.014 103 V CB 1.882 33.488 31.823 -0.362 0.000 1.057 103 V HN 0.955 nan 8.190 nan 0.000 0.438 104 Q N 1.257 120.715 119.800 -0.570 0.000 2.375 104 Q HA 0.599 4.934 4.340 -0.009 0.000 0.271 104 Q C -1.165 174.503 176.000 -0.552 0.000 1.074 104 Q CA -0.697 54.728 55.803 -0.630 0.000 0.808 104 Q CB 3.305 31.509 28.738 -0.890 0.000 1.327 104 Q HN 0.798 nan 8.270 nan 0.000 0.441 105 R N 1.077 121.478 120.500 -0.165 0.000 2.534 105 R HA 0.498 4.833 4.340 -0.009 0.000 0.301 105 R C -1.328 175.112 176.300 0.233 0.000 0.961 105 R CA -0.214 55.946 56.100 0.101 0.000 0.871 105 R CB 1.902 32.322 30.300 0.198 0.000 1.170 105 R HN 0.564 nan 8.270 nan 0.000 0.446 106 S N 2.146 118.054 115.700 0.346 0.000 2.456 106 S HA 0.735 5.200 4.470 -0.009 0.000 0.316 106 S C -0.776 173.939 174.600 0.193 0.000 1.089 106 S CA -0.394 57.990 58.200 0.307 0.000 1.101 106 S CB 1.381 64.807 63.200 0.377 0.000 0.995 106 S HN 0.817 nan 8.310 nan 0.000 0.468 107 G N 1.348 110.194 108.800 0.076 0.000 2.672 107 G HA2 0.445 4.400 3.960 -0.009 0.000 0.292 107 G HA3 0.445 4.400 3.960 -0.009 0.000 0.292 107 G C 0.469 175.320 174.900 -0.082 0.000 1.375 107 G CA -0.198 44.917 45.100 0.024 0.000 0.890 107 G HN 0.833 nan 8.290 nan 0.000 0.476 108 S N -0.959 114.748 115.700 0.012 0.000 2.527 108 S HA 0.007 4.471 4.470 -0.009 0.000 0.222 108 S C 1.632 176.214 174.600 -0.029 0.000 0.985 108 S CA 1.582 59.815 58.200 0.055 0.000 0.921 108 S CB 0.089 63.347 63.200 0.097 0.000 0.772 108 S HN 0.418 nan 8.310 nan 0.000 0.529 109 T N 2.174 116.686 114.554 -0.069 0.000 2.953 109 T HA 0.046 4.391 4.350 -0.009 0.000 0.247 109 T C 1.873 176.516 174.700 -0.095 0.000 1.029 109 T CA 1.531 63.597 62.100 -0.056 0.000 1.144 109 T CB -0.350 68.492 68.868 -0.044 0.000 0.870 109 T HN 0.755 nan 8.240 nan 0.000 0.446 110 T N -1.017 113.453 114.554 -0.140 0.000 3.085 110 T HA 0.548 4.893 4.350 -0.009 0.000 0.264 110 T C 1.232 175.874 174.700 -0.096 0.000 1.019 110 T CA 0.499 62.532 62.100 -0.112 0.000 0.910 110 T CB 0.076 68.820 68.868 -0.207 0.000 1.059 110 T HN 0.560 nan 8.240 nan 0.000 0.542 111 G N 1.794 110.332 108.800 -0.438 0.000 2.539 111 G HA2 -0.156 3.799 3.960 -0.009 0.000 0.256 111 G HA3 -0.156 3.799 3.960 -0.009 0.000 0.256 111 G C -0.611 174.156 174.900 -0.222 0.000 1.233 111 G CA -0.195 44.444 45.100 -0.769 0.000 0.936 111 G HN 0.877 nan 8.290 nan 0.000 0.571 112 L N 1.149 122.323 121.223 -0.082 0.000 2.275 112 L HA 0.838 5.173 4.340 -0.009 0.000 0.288 112 L C -0.097 176.688 176.870 -0.141 0.000 1.046 112 L CA -0.428 54.428 54.840 0.026 0.000 0.805 112 L CB 1.131 43.217 42.059 0.045 0.000 1.193 112 L HN 0.737 nan 8.230 nan 0.000 0.426 113 H N 1.459 120.508 119.070 -0.036 0.000 2.821 113 H HA 0.794 5.340 4.556 -0.016 0.000 0.373 113 H C -0.739 174.542 175.328 -0.079 0.000 1.165 113 H CA -0.459 55.559 56.048 -0.050 0.000 1.154 113 H CB 1.996 31.736 29.762 -0.036 0.000 1.765 113 H HN 0.675 nan 8.280 nan 0.000 0.549 114 S N 0.159 115.855 115.700 -0.007 0.000 2.671 114 S HA 0.955 5.420 4.470 -0.009 0.000 0.299 114 S C 0.046 174.615 174.600 -0.052 0.000 1.116 114 S CA -0.272 57.882 58.200 -0.076 0.000 0.912 114 S CB 2.645 65.772 63.200 -0.121 0.000 1.130 114 S HN 0.977 nan 8.310 nan 0.000 0.501 115 G N 0.135 108.878 108.800 -0.095 0.000 2.450 115 G HA2 0.579 4.534 3.960 -0.009 0.000 0.273 115 G HA3 0.579 4.534 3.960 -0.009 0.000 0.273 115 G C -1.882 172.950 174.900 -0.112 0.000 1.221 115 G CA -0.833 44.220 45.100 -0.078 0.000 0.900 115 G HN 0.779 nan 8.290 nan 0.000 0.483 116 R N -0.628 119.809 120.500 -0.105 0.000 2.725 116 R HA 0.606 4.940 4.340 -0.009 0.000 0.277 116 R C -1.105 175.116 176.300 -0.131 0.000 0.987 116 R CA -0.570 55.457 56.100 -0.122 0.000 0.901 116 R CB 2.336 32.588 30.300 -0.080 0.000 1.207 116 R HN 0.395 nan 8.270 nan 0.000 0.463 117 V N 3.101 122.915 119.914 -0.165 0.000 2.479 117 V HA 0.069 4.184 4.120 -0.009 0.000 0.281 117 V C 1.324 177.368 176.094 -0.083 0.000 1.031 117 V CA 0.480 62.694 62.300 -0.142 0.000 1.038 117 V CB 1.065 32.772 31.823 -0.193 0.000 0.981 117 V HN 1.026 nan 8.190 nan 0.000 0.478 118 T N 0.650 115.170 114.554 -0.057 0.000 3.010 118 T HA 0.489 4.834 4.350 -0.009 0.000 0.257 118 T C 0.563 175.261 174.700 -0.002 0.000 1.020 118 T CA 0.381 62.464 62.100 -0.029 0.000 0.938 118 T CB 0.548 69.394 68.868 -0.037 0.000 1.049 118 T HN 1.031 nan 8.240 nan 0.000 0.522 119 G N 0.341 109.146 108.800 0.008 0.000 2.547 119 G HA2 0.583 4.538 3.960 -0.009 0.000 0.291 119 G HA3 0.583 4.538 3.960 -0.009 0.000 0.291 119 G C -2.048 172.891 174.900 0.065 0.000 1.471 119 G CA -0.950 44.176 45.100 0.043 0.000 0.798 119 G HN 0.291 nan 8.290 nan 0.000 0.504 120 L N -0.705 120.563 121.223 0.076 0.000 2.257 120 L HA 0.523 4.858 4.340 -0.009 0.000 0.257 120 L C 0.598 177.523 176.870 0.092 0.000 1.033 120 L CA -0.968 53.924 54.840 0.087 0.000 0.835 120 L CB 1.960 44.062 42.059 0.071 0.000 1.398 120 L HN 0.849 nan 8.230 nan 0.000 0.429 121 N N -0.684 118.070 118.700 0.089 0.000 2.725 121 N HA -0.185 4.550 4.740 -0.009 0.000 0.249 121 N C -0.360 175.196 175.510 0.076 0.000 1.103 121 N CA 0.522 53.615 53.050 0.071 0.000 0.707 121 N CB -0.817 37.700 38.487 0.051 0.000 1.043 121 N HN 0.662 nan 8.380 nan 0.000 0.553 122 A N -0.083 122.810 122.820 0.122 0.000 2.322 122 A HA 0.656 4.971 4.320 -0.009 0.000 0.269 122 A C 0.597 178.183 177.584 0.004 0.000 1.094 122 A CA 0.277 52.390 52.037 0.126 0.000 0.807 122 A CB 0.791 20.004 19.000 0.355 0.000 1.047 122 A HN 0.146 nan 8.150 nan 0.000 0.487 123 T N 0.567 115.048 114.554 -0.122 0.000 2.876 123 T HA 0.551 4.896 4.350 -0.009 0.000 0.289 123 T C -0.964 173.473 174.700 -0.437 0.000 1.014 123 T CA -0.380 61.591 62.100 -0.215 0.000 0.986 123 T CB 1.469 70.245 68.868 -0.154 0.000 1.021 123 T HN 0.999 nan 8.240 nan 0.000 0.458 124 V N 2.795 122.415 119.914 -0.490 0.000 2.789 124 V HA 0.655 4.770 4.120 -0.009 0.000 0.311 124 V C -1.231 174.501 176.094 -0.603 0.000 1.073 124 V CA -0.932 60.952 62.300 -0.695 0.000 0.921 124 V CB 2.073 33.334 31.823 -0.937 0.000 1.009 124 V HN 0.959 nan 8.190 nan 0.000 0.426 125 N N 4.140 122.515 118.700 -0.541 0.000 2.518 125 N HA 0.405 5.140 4.740 -0.009 0.000 0.254 125 N C -0.874 174.447 175.510 -0.314 0.000 0.979 125 N CA -0.494 52.341 53.050 -0.359 0.000 0.930 125 N CB 1.052 39.414 38.487 -0.208 0.000 1.152 125 N HN 0.727 nan 8.380 nan 0.000 0.505 126 Y N 2.682 122.950 120.300 -0.053 0.000 2.466 126 Y HA 0.308 4.849 4.550 -0.016 0.000 0.272 126 Y C 1.498 177.386 175.900 -0.020 0.000 1.169 126 Y CA 0.328 58.411 58.100 -0.029 0.000 1.285 126 Y CB -0.031 38.440 38.460 0.019 0.000 1.078 126 Y HN 0.716 nan 8.280 nan 0.000 0.523 127 G N -0.455 108.391 108.800 0.076 0.000 2.828 127 G HA2 0.108 4.062 3.960 -0.009 0.000 0.463 127 G HA3 0.108 4.062 3.960 -0.009 0.000 0.463 127 G C 0.718 175.645 174.900 0.044 0.000 1.394 127 G CA -0.276 44.848 45.100 0.040 0.000 0.862 127 G HN 1.021 nan 8.290 nan 0.000 0.540 128 G N -1.181 107.632 108.800 0.022 0.000 2.296 128 G HA2 0.319 4.274 3.960 -0.009 0.000 0.282 128 G HA3 0.319 4.274 3.960 -0.009 0.000 0.282 128 G C 2.069 176.969 174.900 -0.000 0.000 1.014 128 G CA 1.146 46.256 45.100 0.017 0.000 0.812 128 G HN 3.126 nan 8.290 nan 0.000 0.508 129 G N -1.173 107.615 108.800 -0.019 0.000 2.176 129 G HA2 -0.261 3.694 3.960 -0.009 0.000 0.253 129 G HA3 -0.261 3.694 3.960 -0.009 0.000 0.253 129 G C 0.189 175.037 174.900 -0.086 0.000 0.979 129 G CA 0.560 45.630 45.100 -0.050 0.000 0.641 129 G HN 0.810 nan 8.290 nan 0.000 0.530 130 D N 1.274 121.641 120.400 -0.054 0.000 2.600 130 D HA 0.326 4.961 4.640 -0.009 0.000 0.226 130 D C 0.884 177.128 176.300 -0.093 0.000 1.119 130 D CA 0.393 54.338 54.000 -0.093 0.000 1.051 130 D CB -0.195 40.692 40.800 0.144 0.000 1.106 130 D HN 0.469 nan 8.370 nan 0.000 0.491 131 I N 1.038 121.507 120.570 -0.168 0.000 2.336 131 I HA 0.227 4.392 4.170 -0.009 0.000 0.292 131 I C 0.056 176.069 176.117 -0.173 0.000 0.991 131 I CA -0.911 60.282 61.300 -0.178 0.000 1.227 131 I CB 1.769 39.680 38.000 -0.148 0.000 1.366 131 I HN -0.211 nan 8.210 nan 0.000 0.466 132 V N 5.239 125.057 119.914 -0.160 0.000 2.459 132 V HA 0.547 4.661 4.120 -0.009 0.000 0.295 132 V C 0.112 176.153 176.094 -0.089 0.000 1.029 132 V CA -0.364 61.896 62.300 -0.067 0.000 0.874 132 V CB 1.692 33.569 31.823 0.091 0.000 0.985 132 V HN 0.920 nan 8.190 nan 0.000 0.438 133 S N 2.141 117.820 115.700 -0.035 0.000 2.740 133 S HA 0.821 5.286 4.470 -0.009 0.000 0.300 133 S C 0.655 175.275 174.600 0.033 0.000 1.147 133 S CA -0.008 58.179 58.200 -0.023 0.000 0.871 133 S CB 1.707 64.885 63.200 -0.035 0.000 1.173 133 S HN 2.351 nan 8.310 nan 0.000 0.510 134 G N 0.069 108.895 108.800 0.043 0.000 2.198 134 G HA2 -0.193 3.762 3.960 -0.009 0.000 0.260 134 G HA3 -0.193 3.762 3.960 -0.009 0.000 0.260 134 G C -0.209 174.760 174.900 0.115 0.000 1.025 134 G CA 0.568 45.711 45.100 0.073 0.000 0.769 134 G HN 0.789 nan 8.290 nan 0.000 0.507 135 L N -0.485 120.820 121.223 0.135 0.000 2.421 135 L HA 0.565 4.899 4.340 -0.009 0.000 0.263 135 L C 1.190 178.206 176.870 0.243 0.000 1.122 135 L CA -1.070 53.899 54.840 0.215 0.000 0.804 135 L CB 1.049 43.256 42.059 0.246 0.000 1.150 135 L HN 0.050 nan 8.230 nan 0.000 0.457 136 I N 1.782 122.516 120.570 0.274 0.000 2.371 136 I HA 0.132 4.297 4.170 -0.009 0.000 0.290 136 I C 0.167 176.437 176.117 0.254 0.000 1.028 136 I CA 0.070 61.503 61.300 0.221 0.000 1.345 136 I CB 1.103 39.214 38.000 0.185 0.000 1.407 136 I HN 0.608 nan 8.210 nan 0.000 0.501 137 Q N 5.678 125.559 119.800 0.135 0.000 2.230 137 Q HA 0.538 4.873 4.340 -0.009 0.000 0.253 137 Q C -0.595 175.351 176.000 -0.090 0.000 0.919 137 Q CA -0.526 55.235 55.803 -0.070 0.000 0.908 137 Q CB 1.694 30.420 28.738 -0.020 0.000 1.245 137 Q HN 0.782 nan 8.270 nan 0.000 0.437 138 T N -0.235 114.222 114.554 -0.162 0.000 2.841 138 T HA 0.346 4.691 4.350 -0.009 0.000 0.296 138 T C -0.105 174.528 174.700 -0.112 0.000 1.166 138 T CA -0.754 61.295 62.100 -0.085 0.000 1.007 138 T CB 0.848 69.708 68.868 -0.013 0.000 1.253 138 T HN 0.736 nan 8.240 nan 0.000 0.511 139 N N -0.002 118.654 118.700 -0.073 0.000 2.251 139 N HA 0.182 4.917 4.740 -0.009 0.000 0.217 139 N C -0.215 175.275 175.510 -0.032 0.000 1.124 139 N CA -0.389 52.624 53.050 -0.061 0.000 0.843 139 N CB -0.101 38.358 38.487 -0.047 0.000 1.024 139 N HN 0.446 nan 8.380 nan 0.000 0.501 140 V N 1.799 121.711 119.914 -0.004 0.000 2.555 140 V HA 0.138 4.252 4.120 -0.009 0.000 0.286 140 V C 1.279 177.381 176.094 0.013 0.000 1.044 140 V CA -1.287 61.032 62.300 0.031 0.000 1.026 140 V CB 0.163 32.029 31.823 0.072 0.000 0.981 140 V HN 0.526 nan 8.190 nan 0.000 0.480 141 c N 3.393 121.969 118.600 -0.040 0.000 2.580 141 c HA 0.935 5.500 4.570 -0.009 0.000 0.371 141 c C 0.357 174.364 174.090 -0.138 0.000 1.308 141 c CA -0.224 56.043 56.329 -0.104 0.000 2.428 141 c CB 0.042 42.456 42.510 -0.160 0.000 2.529 141 c HN 1.328 nan 8.230 nan 0.000 0.657 142 A N 1.085 123.830 122.820 -0.124 0.000 2.608 142 A HA 0.784 5.099 4.320 -0.009 0.000 0.292 142 A C -1.110 176.419 177.584 -0.092 0.000 1.066 142 A CA -0.563 51.405 52.037 -0.115 0.000 0.676 142 A CB 1.036 19.994 19.000 -0.071 0.000 1.277 142 A HN 0.928 nan 8.150 nan 0.000 0.413 143 E N 0.448 120.598 120.200 -0.084 0.000 2.392 143 E HA 0.559 4.904 4.350 -0.009 0.000 0.269 143 E C -2.811 173.764 176.600 -0.042 0.000 0.924 143 E CA -2.216 54.150 56.400 -0.057 0.000 0.784 143 E CB 2.199 31.862 29.700 -0.062 0.000 1.292 143 E HN 0.408 nan 8.360 nan 0.000 0.447 144 P HA 0.004 nan 4.420 nan 0.000 0.262 144 P C 0.467 177.754 177.300 -0.021 0.000 1.182 144 P CA 1.001 64.086 63.100 -0.025 0.000 0.761 144 P CB 0.401 32.087 31.700 -0.024 0.000 0.795 145 G N 2.972 111.761 108.800 -0.018 0.000 2.352 145 G HA2 -0.194 3.761 3.960 -0.009 0.000 0.204 145 G HA3 -0.194 3.761 3.960 -0.009 0.000 0.204 145 G C 0.861 175.740 174.900 -0.035 0.000 1.004 145 G CA -0.046 45.038 45.100 -0.027 0.000 0.648 145 G HN 0.446 nan 8.290 nan 0.000 0.491 146 D N 1.477 121.858 120.400 -0.033 0.000 2.317 146 D HA 0.165 4.800 4.640 -0.009 0.000 0.211 146 D C 1.467 177.752 176.300 -0.025 0.000 0.966 146 D CA 0.928 54.910 54.000 -0.029 0.000 0.876 146 D CB -0.042 40.736 40.800 -0.037 0.000 0.927 146 D HN 0.412 nan 8.370 nan 0.000 0.519 147 S N -0.478 115.207 115.700 -0.024 0.000 2.573 147 S HA 0.279 4.744 4.470 -0.009 0.000 0.297 147 S C 1.602 176.141 174.600 -0.101 0.000 1.280 147 S CA 0.663 58.847 58.200 -0.026 0.000 1.061 147 S CB 0.877 64.118 63.200 0.069 0.000 0.812 147 S HN 0.456 nan 8.310 nan 0.000 0.500 148 G N 1.964 110.700 108.800 -0.106 0.000 2.205 148 G HA2 -0.197 3.757 3.960 -0.009 0.000 0.261 148 G HA3 -0.197 3.757 3.960 -0.009 0.000 0.261 148 G C 0.458 175.312 174.900 -0.075 0.000 0.980 148 G CA -0.011 45.017 45.100 -0.120 0.000 0.632 148 G HN 1.161 nan 8.290 nan 0.000 0.533 149 G N 0.142 108.923 108.800 -0.032 0.000 2.684 149 G HA2 0.640 4.595 3.960 -0.009 0.000 0.255 149 G HA3 0.640 4.595 3.960 -0.009 0.000 0.255 149 G C 0.536 175.430 174.900 -0.011 0.000 1.219 149 G CA 0.553 45.640 45.100 -0.021 0.000 0.901 149 G HN 1.573 nan 8.290 nan 0.000 0.548 150 A N -0.514 122.245 122.820 -0.101 0.000 2.366 150 A HA 0.548 4.863 4.320 -0.009 0.000 0.272 150 A C -0.414 177.367 177.584 0.329 0.000 1.135 150 A CA -0.308 51.642 52.037 -0.144 0.000 0.804 150 A CB 0.822 19.581 19.000 -0.401 0.000 1.064 150 A HN 0.878 nan 8.150 nan 0.000 0.499 151 L N 4.244 125.712 121.223 0.408 0.000 2.325 151 L HA 0.839 5.173 4.340 -0.009 0.000 0.281 151 L C -1.003 176.106 176.870 0.398 0.000 1.004 151 L CA -0.289 54.641 54.840 0.150 0.000 0.823 151 L CB 0.750 42.577 42.059 -0.386 0.000 1.236 151 L HN 0.688 nan 8.230 nan 0.000 0.415 152 F N 3.359 123.345 119.950 0.060 0.000 2.662 152 F HA 0.961 5.496 4.527 0.013 0.000 0.312 152 F C -1.062 174.732 175.800 -0.009 0.000 1.113 152 F CA -1.035 57.011 58.000 0.077 0.000 0.951 152 F CB 1.459 40.572 39.000 0.188 0.000 1.344 152 F HN 0.531 nan 8.300 nan 0.000 0.462 153 A N 1.698 124.558 122.820 0.067 0.000 2.411 153 A HA 0.746 5.061 4.320 -0.009 0.000 0.285 153 A C 0.348 177.990 177.584 0.098 0.000 1.129 153 A CA -0.141 51.869 52.037 -0.045 0.000 0.736 153 A CB 0.298 19.246 19.000 -0.086 0.000 1.186 153 A HN 2.547 nan 8.150 nan 0.000 0.445 154 G N 1.666 110.539 108.800 0.121 0.000 2.565 154 G HA2 -0.238 3.717 3.960 -0.009 0.000 0.295 154 G HA3 -0.238 3.717 3.960 -0.009 0.000 0.295 154 G C 1.142 176.182 174.900 0.235 0.000 1.165 154 G CA 0.697 45.888 45.100 0.151 0.000 0.977 154 G HN 1.489 nan 8.290 nan 0.000 0.546 155 S N 1.151 116.939 115.700 0.145 0.000 2.572 155 S HA 0.442 4.907 4.470 -0.009 0.000 0.228 155 S C 0.412 175.059 174.600 0.079 0.000 0.963 155 S CA 1.000 59.264 58.200 0.108 0.000 0.939 155 S CB 0.131 63.366 63.200 0.058 0.000 0.804 155 S HN 0.770 nan 8.310 nan 0.000 0.480 156 T N 2.638 117.254 114.554 0.104 0.000 2.771 156 T HA 0.596 4.941 4.350 -0.009 0.000 0.281 156 T C -0.016 174.711 174.700 0.045 0.000 0.982 156 T CA -0.459 61.664 62.100 0.039 0.000 0.978 156 T CB 1.491 70.377 68.868 0.030 0.000 0.930 156 T HN 0.218 nan 8.240 nan 0.000 0.447 157 A N 3.329 126.065 122.820 -0.140 0.000 2.401 157 A HA 0.596 4.911 4.320 -0.009 0.000 0.259 157 A C 0.726 178.219 177.584 -0.152 0.000 1.103 157 A CA -0.342 51.478 52.037 -0.362 0.000 0.789 157 A CB 0.032 18.369 19.000 -1.105 0.000 1.035 157 A HN 0.976 nan 8.150 nan 0.000 0.491 158 L N 1.839 123.080 121.223 0.029 0.000 2.663 158 L HA 0.436 4.771 4.340 -0.009 0.000 0.218 158 L C 1.138 178.076 176.870 0.113 0.000 1.043 158 L CA 0.609 55.470 54.840 0.035 0.000 0.876 158 L CB 0.283 42.335 42.059 -0.012 0.000 1.263 158 L HN 0.834 nan 8.230 nan 0.000 0.486 159 G N -0.159 108.802 108.800 0.268 0.000 2.548 159 G HA2 0.619 4.574 3.960 -0.009 0.000 0.301 159 G HA3 0.619 4.574 3.960 -0.009 0.000 0.301 159 G C -2.071 173.126 174.900 0.495 0.000 1.349 159 G CA -0.547 44.760 45.100 0.346 0.000 0.792 159 G HN -0.116 nan 8.290 nan 0.000 0.481 160 L N 0.710 122.215 121.223 0.470 0.000 2.385 160 L HA 0.450 4.785 4.340 -0.009 0.000 0.273 160 L C 0.113 177.185 176.870 0.336 0.000 0.990 160 L CA -0.865 54.190 54.840 0.360 0.000 0.821 160 L CB 2.358 44.564 42.059 0.245 0.000 1.279 160 L HN 0.491 nan 8.230 nan 0.000 0.412 161 T N 0.504 115.189 114.554 0.219 0.000 2.829 161 T HA -0.011 4.334 4.350 -0.009 0.000 0.293 161 T C 0.904 175.559 174.700 -0.075 0.000 0.970 161 T CA 0.249 62.247 62.100 -0.169 0.000 1.168 161 T CB 1.307 70.112 68.868 -0.105 0.000 0.911 161 T HN 0.765 nan 8.240 nan 0.000 0.535 162 S N 2.416 118.059 115.700 -0.095 0.000 2.433 162 S HA 0.550 5.015 4.470 -0.009 0.000 0.216 162 S C 0.968 175.679 174.600 0.185 0.000 1.031 162 S CA 0.761 59.064 58.200 0.172 0.000 0.931 162 S CB -0.107 63.254 63.200 0.269 0.000 0.875 162 S HN 1.088 nan 8.310 nan 0.000 0.553 163 G N -1.601 107.280 108.800 0.135 0.000 2.325 163 G HA2 0.516 4.471 3.960 -0.009 0.000 0.295 163 G HA3 0.516 4.471 3.960 -0.009 0.000 0.295 163 G C -0.301 174.747 174.900 0.247 0.000 1.274 163 G CA 0.016 45.212 45.100 0.158 0.000 0.857 163 G HN 1.248 nan 8.290 nan 0.000 0.499 164 G N -1.441 107.512 108.800 0.255 0.000 2.336 164 G HA2 0.707 4.662 3.960 -0.009 0.000 0.286 164 G HA3 0.707 4.662 3.960 -0.009 0.000 0.286 164 G C -0.473 174.542 174.900 0.192 0.000 1.269 164 G CA 1.029 46.331 45.100 0.337 0.000 0.873 164 G HN 2.062 nan 8.290 nan 0.000 0.494 165 S N -1.165 114.634 115.700 0.165 0.000 2.689 165 S HA 0.947 5.412 4.470 -0.009 0.000 0.306 165 S C 0.700 175.324 174.600 0.041 0.000 1.104 165 S CA 0.632 58.888 58.200 0.093 0.000 0.973 165 S CB 1.455 64.716 63.200 0.102 0.000 1.121 165 S HN 2.855 nan 8.310 nan 0.000 0.523 166 G N 1.081 109.896 108.800 0.025 0.000 2.642 166 G HA2 -0.069 3.886 3.960 -0.009 0.000 0.231 166 G HA3 -0.069 3.886 3.960 -0.009 0.000 0.231 166 G C -0.683 174.210 174.900 -0.012 0.000 1.338 166 G CA -0.187 44.916 45.100 0.004 0.000 0.883 166 G HN 1.656 nan 8.290 nan 0.000 0.570 167 N N -3.044 115.640 118.700 -0.027 0.000 3.344 167 N HA 0.342 5.077 4.740 -0.009 0.000 0.296 167 N C 0.304 175.771 175.510 -0.072 0.000 1.571 167 N CA -0.205 52.816 53.050 -0.049 0.000 0.844 167 N CB 1.095 39.562 38.487 -0.034 0.000 1.718 167 N HN 0.747 nan 8.380 nan 0.000 0.589 168 c N -0.091 118.450 118.600 -0.099 0.000 2.613 168 c HA 0.245 4.810 4.570 -0.009 0.000 0.273 168 c C 2.202 176.273 174.090 -0.031 0.000 1.304 168 c CA -0.019 56.239 56.329 -0.118 0.000 1.702 168 c CB -1.696 40.663 42.510 -0.251 0.000 1.792 168 c HN 0.565 nan 8.230 nan 0.000 0.588 169 R N 0.631 121.119 120.500 -0.020 0.000 2.087 169 R HA -0.019 4.316 4.340 -0.009 0.000 0.216 169 R C 2.330 178.631 176.300 0.001 0.000 1.114 169 R CA 1.799 57.899 56.100 -0.001 0.000 1.002 169 R CB -0.539 29.760 30.300 -0.002 0.000 0.903 169 R HN 0.562 nan 8.270 nan 0.000 0.445 170 T N -2.381 112.171 114.554 -0.005 0.000 3.037 170 T HA 0.338 4.683 4.350 -0.009 0.000 0.251 170 T C 0.825 175.523 174.700 -0.003 0.000 1.079 170 T CA 0.286 62.384 62.100 -0.002 0.000 1.067 170 T CB 0.634 69.501 68.868 -0.002 0.000 0.948 170 T HN 0.411 nan 8.240 nan 0.000 0.496 171 G N -0.924 107.870 108.800 -0.010 0.000 2.619 171 G HA2 0.437 4.392 3.960 -0.009 0.000 0.686 171 G HA3 0.437 4.392 3.960 -0.009 0.000 0.686 171 G C -0.245 174.644 174.900 -0.018 0.000 1.256 171 G CA -0.561 44.532 45.100 -0.013 0.000 0.826 171 G HN 1.298 nan 8.290 nan 0.000 0.619 172 G N -1.514 107.270 108.800 -0.025 0.000 2.619 172 G HA2 0.920 4.875 3.960 -0.009 0.000 0.305 172 G HA3 0.920 4.875 3.960 -0.009 0.000 0.305 172 G C -0.969 173.905 174.900 -0.044 0.000 1.330 172 G CA 0.647 45.733 45.100 -0.023 0.000 0.789 172 G HN 1.408 nan 8.290 nan 0.000 0.487 173 T N 0.765 115.283 114.554 -0.059 0.000 2.881 173 T HA 0.699 5.044 4.350 -0.009 0.000 0.290 173 T C -0.253 174.283 174.700 -0.274 0.000 1.000 173 T CA -0.306 61.690 62.100 -0.175 0.000 0.978 173 T CB 1.501 70.261 68.868 -0.179 0.000 0.997 173 T HN 0.984 nan 8.240 nan 0.000 0.443 174 T N 0.184 114.525 114.554 -0.356 0.000 2.908 174 T HA 0.819 5.164 4.350 -0.009 0.000 0.290 174 T C -1.013 173.342 174.700 -0.574 0.000 1.034 174 T CA -0.811 61.088 62.100 -0.335 0.000 1.010 174 T CB 0.981 69.744 68.868 -0.175 0.000 1.068 174 T HN 0.305 nan 8.240 nan 0.000 0.481 175 F N 1.130 120.952 119.950 -0.214 0.000 2.482 175 F HA 0.743 5.352 4.527 0.136 0.000 0.331 175 F C -0.724 174.860 175.800 -0.361 0.000 1.115 175 F CA -1.298 56.648 58.000 -0.090 0.000 0.955 175 F CB 1.536 40.520 39.000 -0.025 0.000 1.136 175 F HN 0.494 nan 8.300 nan 0.000 0.452 176 F N 0.535 120.624 119.950 0.231 0.000 2.563 176 F HA 0.453 4.881 4.527 -0.165 0.000 0.316 176 F C -0.219 175.697 175.800 0.194 0.000 1.076 176 F CA -1.208 56.906 58.000 0.189 0.000 0.921 176 F CB 1.842 40.920 39.000 0.129 0.000 1.209 176 F HN 0.295 nan 8.300 nan 0.000 0.462 177 Q N 4.244 124.264 119.800 0.368 0.000 2.294 177 Q HA 0.397 4.732 4.340 -0.009 0.000 0.257 177 Q C -2.737 173.432 176.000 0.282 0.000 0.955 177 Q CA -1.987 54.000 55.803 0.308 0.000 0.936 177 Q CB 1.249 30.180 28.738 0.320 0.000 1.188 177 Q HN 0.167 nan 8.270 nan 0.000 0.420 178 P HA -0.120 nan 4.420 nan 0.000 0.263 178 P C 0.253 177.619 177.300 0.110 0.000 1.195 178 P CA 0.096 63.283 63.100 0.147 0.000 0.762 178 P CB 0.919 32.683 31.700 0.106 0.000 0.799 179 V N 3.984 123.957 119.914 0.098 0.000 2.407 179 V HA -0.228 3.887 4.120 -0.009 0.000 0.248 179 V C 2.089 178.151 176.094 -0.053 0.000 1.055 179 V CA 2.944 65.272 62.300 0.047 0.000 1.049 179 V CB -1.279 30.575 31.823 0.051 0.000 0.662 179 V HN 0.720 nan 8.190 nan 0.000 0.455 180 T N -2.602 111.924 114.554 -0.048 0.000 2.833 180 T HA -0.275 4.069 4.350 -0.009 0.000 0.269 180 T C 1.764 176.401 174.700 -0.104 0.000 1.054 180 T CA 1.862 63.920 62.100 -0.070 0.000 1.135 180 T CB -0.534 68.308 68.868 -0.042 0.000 0.869 180 T HN 0.662 nan 8.240 nan 0.000 0.466 181 E N 1.214 121.354 120.200 -0.100 0.000 2.110 181 E HA -0.066 4.279 4.350 -0.009 0.000 0.193 181 E C 2.432 178.800 176.600 -0.386 0.000 0.988 181 E CA 0.961 57.276 56.400 -0.141 0.000 0.804 181 E CB -0.403 29.279 29.700 -0.031 0.000 0.745 181 E HN 0.693 nan 8.360 nan 0.000 0.458 182 A N 0.820 123.284 122.820 -0.593 0.000 1.873 182 A HA -0.144 4.171 4.320 -0.009 0.000 0.215 182 A C 2.156 179.463 177.584 -0.461 0.000 1.186 182 A CA 1.069 52.517 52.037 -0.982 0.000 0.616 182 A CB -0.683 17.866 19.000 -0.752 0.000 0.823 182 A HN 0.255 nan 8.150 nan 0.000 0.442 183 L N -0.408 120.678 121.223 -0.227 0.000 2.042 183 L HA -0.203 4.131 4.340 -0.009 0.000 0.210 183 L C 2.851 179.654 176.870 -0.112 0.000 1.076 183 L CA 1.564 56.340 54.840 -0.106 0.000 0.749 183 L CB -0.673 41.340 42.059 -0.076 0.000 0.893 183 L HN 0.315 nan 8.230 nan 0.000 0.432 184 S N -0.104 115.506 115.700 -0.150 0.000 2.356 184 S HA -0.175 4.290 4.470 -0.009 0.000 0.223 184 S C 2.251 176.765 174.600 -0.143 0.000 1.032 184 S CA 1.251 59.381 58.200 -0.118 0.000 1.005 184 S CB -0.353 62.788 63.200 -0.099 0.000 0.867 184 S HN 0.497 nan 8.310 nan 0.000 0.449 185 A N 0.304 122.963 122.820 -0.268 0.000 1.948 185 A HA -0.134 4.181 4.320 -0.009 0.000 0.220 185 A C 1.608 179.025 177.584 -0.278 0.000 1.177 185 A CA 1.691 53.523 52.037 -0.342 0.000 0.636 185 A CB -0.677 17.966 19.000 -0.596 0.000 0.815 185 A HN 0.621 nan 8.150 nan 0.000 0.449 186 Y N -1.355 118.890 120.300 -0.091 0.000 2.467 186 Y HA 0.404 4.948 4.550 -0.010 0.000 0.250 186 Y C 1.676 177.514 175.900 -0.102 0.000 1.155 186 Y CA -0.522 57.513 58.100 -0.109 0.000 1.249 186 Y CB -0.362 37.992 38.460 -0.176 0.000 1.146 186 Y HN 0.415 nan 8.280 nan 0.000 0.524 187 G N 1.345 110.171 108.800 0.043 0.000 2.295 187 G HA2 -0.186 3.769 3.960 -0.009 0.000 0.287 187 G HA3 -0.186 3.769 3.960 -0.009 0.000 0.287 187 G C -0.068 174.846 174.900 0.025 0.000 1.055 187 G CA 0.369 45.483 45.100 0.023 0.000 0.922 187 G HN 0.441 nan 8.290 nan 0.000 0.503 188 V N -2.566 117.362 119.914 0.022 0.000 2.919 188 V HA 0.998 5.113 4.120 -0.009 0.000 0.316 188 V C 0.232 176.337 176.094 0.017 0.000 1.077 188 V CA -0.184 62.132 62.300 0.026 0.000 0.977 188 V CB 2.061 33.890 31.823 0.011 0.000 1.039 188 V HN 1.541 nan 8.190 nan 0.000 0.441 189 S N 2.740 118.457 115.700 0.029 0.000 2.570 189 S HA 0.714 5.179 4.470 -0.009 0.000 0.286 189 S C -0.540 174.069 174.600 0.015 0.000 1.099 189 S CA -0.881 57.324 58.200 0.009 0.000 0.913 189 S CB 1.686 64.890 63.200 0.006 0.000 1.085 189 S HN 0.787 nan 8.310 nan 0.000 0.480 190 I N 3.033 123.592 120.570 -0.019 0.000 2.683 190 I HA 0.095 4.260 4.170 -0.009 0.000 0.286 190 I C 0.696 176.812 176.117 -0.001 0.000 1.175 190 I CA -0.288 60.997 61.300 -0.025 0.000 1.429 190 I CB 0.065 38.006 38.000 -0.099 0.000 1.371 190 I HN 0.661 nan 8.210 nan 0.000 0.569 191 L N 0.000 121.237 121.223 0.023 0.000 2.949 191 L HA 0.000 4.335 4.340 -0.009 0.000 0.249 191 L CA 0.000 54.851 54.840 0.019 0.000 0.813 191 L CB 0.000 42.081 42.059 0.037 0.000 0.961 191 L HN 0.000 nan 8.230 nan 0.000 0.502