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 1w8x_1_I DATA FIRST_RESID 4 DATA SEQUENCE VQQLTPAQQA ALRNQQAMAA NLQARQIVLQ QSYPVIQQVE TQTFDPANRS DATA SEQUENCE VFDVTPANVG IVKGFLVKVT AAITNNHATE AVALTDFGPA NLVQRVIYYD DATA SEQUENCE PDNQRHTETS GWHLHFVNTA KQGAPFLSSM VTDSPIKYGD VMNVIDAPAT DATA SEQUENCE IAAGATGELT MYYWVPLAYS ETDLTGAVLA NVPQSKQRLK LEFANNNTAF DATA SEQUENCE AAVGANPLEA IYQGAGAADC EFEEISYTVY QSYLDQLPVG QNGYILPLID DATA SEQUENCE LSTLYNLENS AQAGLTPNVD FVVQYANLYR YLSTIAVFDN GGSFNAGTDI DATA SEQUENCE NYLSQRTANF SDTRKLDPKT WAAQTRRRIA TDFPKGVYYC DNRDKPIYTL DATA SEQUENCE QYGNVGFVVN PKTVNQNARL LMGYEYFTSR TELVNAGTIS TT 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.077 176.094 -0.028 0.000 1.182 4 V CA 0.000 62.353 62.300 0.089 0.000 1.235 4 V CB 0.000 17.584 31.823 -23.731 0.000 1.184 5 Q N 1.480 120.859 119.800 -0.702 0.000 2.299 5 Q HA 0.592 4.932 4.340 0.000 0.000 0.246 5 Q C -0.567 175.469 176.000 0.060 0.000 0.935 5 Q CA 0.104 55.863 55.803 -0.073 0.000 0.887 5 Q CB 1.470 30.131 28.738 -0.130 0.000 1.223 5 Q HN 0.682 nan 8.270 nan 0.000 0.439 6 Q N 1.568 121.439 119.800 0.119 0.000 2.356 6 Q HA 0.303 4.643 4.340 0.000 0.000 0.270 6 Q C -0.654 175.372 176.000 0.043 0.000 1.058 6 Q CA -0.431 55.424 55.803 0.088 0.000 0.802 6 Q CB 1.727 30.531 28.738 0.111 0.000 1.303 6 Q HN 0.450 nan 8.270 nan 0.000 0.444 7 L N -0.275 120.975 121.223 0.044 0.000 3.058 7 L HA 0.475 4.815 4.340 0.000 0.000 0.179 7 L C 0.710 177.617 176.870 0.062 0.000 1.400 7 L CA 0.719 55.591 54.840 0.054 0.000 1.241 7 L CB -0.221 41.868 42.059 0.050 0.000 1.515 7 L HN 0.700 nan 8.230 nan 0.000 0.724 8 T N -1.477 113.113 114.554 0.060 0.000 2.618 8 T HA 0.277 4.627 4.350 0.000 0.000 0.255 8 T C -2.303 172.426 174.700 0.049 0.000 0.988 8 T CA -0.103 62.025 62.100 0.046 0.000 1.221 8 T CB 0.332 69.223 68.868 0.038 0.000 1.674 8 T HN 0.021 nan 8.240 nan 0.000 0.448 9 P HA 0.301 nan 4.420 nan 0.000 0.249 9 P C 0.842 178.158 177.300 0.027 0.000 1.229 9 P CA 0.330 63.444 63.100 0.023 0.000 0.788 9 P CB -0.340 31.368 31.700 0.013 0.000 1.072 10 A N 0.592 123.433 122.820 0.035 0.000 2.070 10 A HA -0.200 4.120 4.320 0.000 0.000 0.220 10 A C 2.243 179.855 177.584 0.047 0.000 1.159 10 A CA 1.145 53.204 52.037 0.036 0.000 0.656 10 A CB -0.962 18.061 19.000 0.038 0.000 0.800 10 A HN 0.228 nan 8.150 nan 0.000 0.453 11 Q N -0.566 119.273 119.800 0.065 0.000 2.135 11 Q HA -0.261 4.079 4.340 0.000 0.000 0.204 11 Q C 2.165 178.188 176.000 0.039 0.000 0.981 11 Q CA 1.821 57.676 55.803 0.086 0.000 0.856 11 Q CB -0.233 28.581 28.738 0.127 0.000 0.902 11 Q HN 0.809 nan 8.270 nan 0.000 0.425 12 Q N 0.044 119.854 119.800 0.017 0.000 2.083 12 Q HA -0.062 4.278 4.340 0.000 0.000 0.198 12 Q C 2.119 178.123 176.000 0.006 0.000 0.969 12 Q CA 1.091 56.894 55.803 -0.000 0.000 0.838 12 Q CB -0.160 28.574 28.738 -0.007 0.000 0.900 12 Q HN 0.368 nan 8.270 nan 0.000 0.436 13 A N 0.966 123.794 122.820 0.014 0.000 2.070 13 A HA -0.067 4.253 4.320 0.000 0.000 0.220 13 A C 2.144 179.739 177.584 0.018 0.000 1.159 13 A CA 1.500 53.545 52.037 0.014 0.000 0.656 13 A CB -0.436 18.573 19.000 0.016 0.000 0.800 13 A HN 0.382 nan 8.150 nan 0.000 0.453 14 A N -0.854 121.982 122.820 0.026 0.000 1.943 14 A HA 0.271 4.591 4.320 0.000 0.000 0.213 14 A C 1.887 179.485 177.584 0.025 0.000 1.181 14 A CA 1.026 53.081 52.037 0.031 0.000 0.653 14 A CB -0.350 18.679 19.000 0.048 0.000 0.833 14 A HN 0.353 nan 8.150 nan 0.000 0.451 15 L N -1.229 120.005 121.223 0.018 0.000 1.994 15 L HA -0.025 4.315 4.340 0.000 0.000 0.208 15 L C 1.618 178.490 176.870 0.004 0.000 1.071 15 L CA 1.898 56.743 54.840 0.008 0.000 0.745 15 L CB -0.751 41.303 42.059 -0.009 0.000 0.892 15 L HN 0.542 nan 8.230 nan 0.000 0.431 16 R N -2.514 117.986 120.500 0.000 0.000 4.113 16 R HA -0.259 4.081 4.340 0.000 0.000 0.226 16 R C -0.003 176.295 176.300 -0.004 0.000 0.242 16 R CA 0.379 56.479 56.100 0.000 0.000 0.830 16 R CB -1.428 28.875 30.300 0.005 0.000 1.047 16 R HN 0.267 nan 8.270 nan 0.000 0.537 17 N N 1.435 120.132 118.700 -0.005 0.000 2.725 17 N HA -0.193 4.547 4.740 0.000 0.000 0.251 17 N C 0.505 176.008 175.510 -0.012 0.000 1.031 17 N CA 1.549 54.596 53.050 -0.006 0.000 0.720 17 N CB -0.986 37.499 38.487 -0.003 0.000 0.930 17 N HN 0.480 nan 8.380 nan 0.000 0.543 18 Q N -0.061 119.736 119.800 -0.006 0.000 2.156 18 Q HA -0.305 4.035 4.340 0.000 0.000 0.211 18 Q C 1.590 177.584 176.000 -0.009 0.000 0.995 18 Q CA 2.140 57.938 55.803 -0.009 0.000 0.877 18 Q CB -0.149 28.586 28.738 -0.006 0.000 0.920 18 Q HN 0.689 nan 8.270 nan 0.000 0.416 19 Q N 0.045 119.841 119.800 -0.006 0.000 2.096 19 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 19 Q C 2.201 178.198 176.000 -0.006 0.000 0.982 19 Q CA 1.335 57.136 55.803 -0.005 0.000 0.850 19 Q CB -0.298 28.439 28.738 -0.002 0.000 0.901 19 Q HN 0.431 nan 8.270 nan 0.000 0.422 20 A N 1.234 124.049 122.820 -0.007 0.000 1.858 20 A HA -0.176 4.144 4.320 0.000 0.000 0.216 20 A C 2.145 179.719 177.584 -0.017 0.000 1.190 20 A CA 1.514 53.545 52.037 -0.010 0.000 0.617 20 A CB -0.534 18.460 19.000 -0.010 0.000 0.827 20 A HN 0.276 nan 8.150 nan 0.000 0.443 21 M N -0.546 119.041 119.600 -0.022 0.000 2.117 21 M HA -0.130 4.350 4.480 0.000 0.000 0.262 21 M C 2.551 178.835 176.300 -0.026 0.000 1.065 21 M CA 1.393 56.674 55.300 -0.031 0.000 1.114 21 M CB -0.536 32.044 32.600 -0.034 0.000 1.361 21 M HN 0.486 nan 8.290 nan 0.000 0.408 22 A N 0.628 123.437 122.820 -0.019 0.000 1.902 22 A HA -0.064 4.256 4.320 0.000 0.000 0.217 22 A C 2.401 179.977 177.584 -0.013 0.000 1.181 22 A CA 2.039 54.067 52.037 -0.015 0.000 0.623 22 A CB -0.896 18.098 19.000 -0.010 0.000 0.818 22 A HN 0.495 nan 8.150 nan 0.000 0.443 23 A N 0.218 123.032 122.820 -0.011 0.000 1.873 23 A HA -0.195 4.125 4.320 0.000 0.000 0.215 23 A C 1.959 179.537 177.584 -0.010 0.000 1.186 23 A CA 2.048 54.081 52.037 -0.007 0.000 0.616 23 A CB -0.849 18.149 19.000 -0.003 0.000 0.823 23 A HN 0.656 nan 8.150 nan 0.000 0.442 24 N N -0.272 118.418 118.700 -0.017 0.000 2.036 24 N HA -0.200 4.540 4.740 0.000 0.000 0.195 24 N C 1.583 177.077 175.510 -0.026 0.000 1.037 24 N CA 1.900 54.936 53.050 -0.023 0.000 0.855 24 N CB -0.363 38.102 38.487 -0.037 0.000 1.033 24 N HN 0.294 nan 8.380 nan 0.000 0.423 25 L N 1.089 122.294 121.223 -0.029 0.000 2.079 25 L HA -0.135 4.205 4.340 0.000 0.000 0.210 25 L C 2.337 179.196 176.870 -0.020 0.000 1.081 25 L CA 1.785 56.608 54.840 -0.029 0.000 0.752 25 L CB -1.153 40.888 42.059 -0.029 0.000 0.896 25 L HN 0.432 nan 8.230 nan 0.000 0.433 26 Q N -0.916 118.876 119.800 -0.014 0.000 2.079 26 Q HA -0.188 4.152 4.340 0.000 0.000 0.200 26 Q C 2.118 178.115 176.000 -0.006 0.000 0.974 26 Q CA 1.710 57.508 55.803 -0.008 0.000 0.840 26 Q CB -0.179 28.556 28.738 -0.004 0.000 0.898 26 Q HN 0.625 nan 8.270 nan 0.000 0.430 27 A N 1.352 124.169 122.820 -0.005 0.000 1.933 27 A HA -0.210 4.110 4.320 0.000 0.000 0.218 27 A C 2.134 179.713 177.584 -0.007 0.000 1.175 27 A CA 1.464 53.500 52.037 -0.001 0.000 0.628 27 A CB -0.681 18.320 19.000 0.003 0.000 0.814 27 A HN 0.436 nan 8.150 nan 0.000 0.444 28 R N -0.277 120.214 120.500 -0.015 0.000 2.083 28 R HA -0.188 4.152 4.340 0.000 0.000 0.237 28 R C 2.286 178.575 176.300 -0.018 0.000 1.137 28 R CA 1.886 57.974 56.100 -0.020 0.000 0.951 28 R CB -0.358 29.926 30.300 -0.027 0.000 0.851 28 R HN 0.695 nan 8.270 nan 0.000 0.434 29 Q N 0.097 119.887 119.800 -0.016 0.000 2.124 29 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 29 Q C 2.275 178.268 176.000 -0.011 0.000 0.977 29 Q CA 1.521 57.316 55.803 -0.015 0.000 0.850 29 Q CB -0.090 28.640 28.738 -0.013 0.000 0.901 29 Q HN 0.476 nan 8.270 nan 0.000 0.429 30 I N 0.166 120.733 120.570 -0.006 0.000 2.252 30 I HA -0.233 3.937 4.170 0.000 0.000 0.245 30 I C 2.307 178.422 176.117 -0.003 0.000 1.102 30 I CA 0.751 62.051 61.300 -0.000 0.000 1.385 30 I CB -0.267 37.737 38.000 0.008 0.000 1.064 30 I HN 0.008 nan 8.210 nan 0.000 0.414 31 V N 1.201 121.108 119.914 -0.010 0.000 2.295 31 V HA -0.275 3.845 4.120 0.000 0.000 0.246 31 V C 2.405 178.485 176.094 -0.023 0.000 1.049 31 V CA 1.758 64.046 62.300 -0.020 0.000 1.024 31 V CB -0.436 31.370 31.823 -0.028 0.000 0.648 31 V HN 0.360 nan 8.190 nan 0.000 0.447 32 L N -0.370 120.837 121.223 -0.027 0.000 2.083 32 L HA -0.238 4.102 4.340 0.000 0.000 0.209 32 L C 2.622 179.471 176.870 -0.035 0.000 1.083 32 L CA 1.987 56.804 54.840 -0.038 0.000 0.752 32 L CB -0.564 41.473 42.059 -0.038 0.000 0.899 32 L HN 0.438 nan 8.230 nan 0.000 0.433 33 Q N -0.605 119.183 119.800 -0.020 0.000 2.083 33 Q HA -0.194 4.146 4.340 0.000 0.000 0.198 33 Q C 2.166 178.169 176.000 0.005 0.000 0.969 33 Q CA 1.137 56.934 55.803 -0.010 0.000 0.838 33 Q CB 0.213 28.949 28.738 -0.005 0.000 0.900 33 Q HN 0.457 nan 8.270 nan 0.000 0.436 34 Q N 0.299 120.105 119.800 0.009 0.000 2.250 34 Q HA 0.054 4.394 4.340 0.000 0.000 0.200 34 Q C 1.239 177.264 176.000 0.042 0.000 0.941 34 Q CA 0.749 56.568 55.803 0.027 0.000 0.872 34 Q CB 0.425 29.178 28.738 0.025 0.000 0.965 34 Q HN 0.346 nan 8.270 nan 0.000 0.480 35 S N -0.565 115.149 115.700 0.024 0.000 2.634 35 S HA 0.319 4.789 4.470 0.000 0.000 0.261 35 S C -0.579 174.065 174.600 0.074 0.000 1.271 35 S CA -0.631 57.593 58.200 0.041 0.000 0.985 35 S CB 0.779 63.981 63.200 0.003 0.000 0.968 35 S HN 0.205 nan 8.310 nan 0.000 0.568 36 Y N 0.842 121.121 120.300 -0.035 0.000 2.391 36 Y HA 0.525 5.075 4.550 0.000 0.000 0.341 36 Y C -2.828 173.016 175.900 -0.094 0.000 0.965 36 Y CA -2.283 55.786 58.100 -0.052 0.000 1.067 36 Y CB 1.911 40.346 38.460 -0.042 0.000 1.199 36 Y HN 0.517 nan 8.280 nan 0.000 0.450 37 P HA 0.236 nan 4.420 nan 0.000 0.276 37 P C -1.401 175.742 177.300 -0.262 0.000 1.230 37 P CA 0.026 62.908 63.100 -0.363 0.000 0.776 37 P CB 1.065 32.525 31.700 -0.401 0.000 0.888 38 V N 4.728 124.428 119.914 -0.358 0.000 2.760 38 V HA 0.467 4.587 4.120 0.000 0.000 0.309 38 V C -0.275 175.629 176.094 -0.317 0.000 1.077 38 V CA -0.634 61.447 62.300 -0.365 0.000 0.910 38 V CB 2.345 33.754 31.823 -0.690 0.000 1.008 38 V HN 0.472 nan 8.190 nan 0.000 0.424 39 I N 3.697 124.218 120.570 -0.080 0.000 2.418 39 I HA 0.627 4.797 4.170 0.000 0.000 0.287 39 I C -0.747 175.487 176.117 0.195 0.000 1.008 39 I CA -0.094 61.251 61.300 0.073 0.000 1.104 39 I CB 1.521 39.556 38.000 0.059 0.000 1.264 39 I HN 0.844 nan 8.210 nan 0.000 0.438 40 Q N 6.675 126.679 119.800 0.339 0.000 2.331 40 Q HA 0.296 4.636 4.340 0.000 0.000 0.272 40 Q C -1.446 174.779 176.000 0.375 0.000 1.062 40 Q CA -0.756 55.268 55.803 0.368 0.000 0.806 40 Q CB 2.245 31.199 28.738 0.360 0.000 1.312 40 Q HN 0.729 nan 8.270 nan 0.000 0.431 41 Q N 2.045 121.998 119.800 0.256 0.000 2.311 41 Q HA 0.166 4.506 4.340 0.000 0.000 0.272 41 Q C 0.202 176.213 176.000 0.018 0.000 1.012 41 Q CA 0.177 55.924 55.803 -0.092 0.000 0.891 41 Q CB 0.979 29.587 28.738 -0.218 0.000 1.201 41 Q HN 0.644 nan 8.270 nan 0.000 0.391 42 V N 0.087 120.007 119.914 0.010 0.000 3.572 42 V HA 0.430 4.550 4.120 0.000 0.000 0.260 42 V C 0.074 176.181 176.094 0.022 0.000 1.324 42 V CA 0.425 62.761 62.300 0.060 0.000 1.068 42 V CB 0.400 32.300 31.823 0.128 0.000 0.837 42 V HN 0.834 nan 8.190 nan 0.000 0.450 43 E N -0.619 119.573 120.200 -0.015 0.000 2.400 43 E HA 0.520 4.870 4.350 0.000 0.000 0.285 43 E C -1.582 174.961 176.600 -0.095 0.000 1.005 43 E CA -0.295 56.094 56.400 -0.019 0.000 0.816 43 E CB 2.192 31.934 29.700 0.070 0.000 1.220 43 E HN 0.270 nan 8.360 nan 0.000 0.426 44 T N 2.561 116.995 114.554 -0.198 0.000 2.909 44 T HA 0.559 4.909 4.350 0.000 0.000 0.299 44 T C -1.390 173.007 174.700 -0.504 0.000 1.073 44 T CA -0.642 61.248 62.100 -0.350 0.000 0.999 44 T CB 1.779 70.513 68.868 -0.224 0.000 1.098 44 T HN 0.475 nan 8.240 nan 0.000 0.477 45 Q N 0.793 120.109 119.800 -0.805 0.000 2.438 45 Q HA 0.555 4.895 4.340 0.000 0.000 0.272 45 Q C -1.825 173.880 176.000 -0.493 0.000 0.994 45 Q CA -0.583 54.825 55.803 -0.659 0.000 0.887 45 Q CB 1.929 30.168 28.738 -0.831 0.000 1.432 45 Q HN 0.657 nan 8.270 nan 0.000 0.392 46 T N 3.626 118.049 114.554 -0.217 0.000 2.841 46 T HA 0.814 5.164 4.350 0.000 0.000 0.283 46 T C -1.158 173.560 174.700 0.031 0.000 1.000 46 T CA -0.400 61.612 62.100 -0.147 0.000 0.977 46 T CB 0.468 69.253 68.868 -0.139 0.000 0.979 46 T HN 0.475 nan 8.240 nan 0.000 0.446 47 F N -0.493 119.362 119.950 -0.159 0.000 2.745 47 F HA 0.740 5.267 4.527 0.000 0.000 0.316 47 F C -1.726 174.057 175.800 -0.028 0.000 1.155 47 F CA -1.262 56.710 58.000 -0.047 0.000 0.937 47 F CB 1.243 40.282 39.000 0.065 0.000 1.361 47 F HN 0.329 nan 8.300 nan 0.000 0.472 48 D N 1.386 121.867 120.400 0.135 0.000 2.381 48 D HA 0.426 5.066 4.640 0.000 0.000 0.235 48 D C -2.167 174.270 176.300 0.228 0.000 1.068 48 D CA -2.405 51.627 54.000 0.052 0.000 0.832 48 D CB 2.287 43.139 40.800 0.087 0.000 1.101 48 D HN 0.205 nan 8.370 nan 0.000 0.515 49 P HA -0.117 nan 4.420 nan 0.000 0.220 49 P C 0.902 178.328 177.300 0.210 0.000 1.144 49 P CA 0.993 64.231 63.100 0.230 0.000 0.800 49 P CB 0.313 32.021 31.700 0.014 0.000 0.772 50 A N -0.734 122.196 122.820 0.183 0.000 2.015 50 A HA -0.173 4.147 4.320 0.000 0.000 0.219 50 A C 2.056 179.713 177.584 0.122 0.000 1.163 50 A CA 1.577 53.704 52.037 0.149 0.000 0.646 50 A CB -0.823 18.254 19.000 0.129 0.000 0.806 50 A HN 0.163 nan 8.150 nan 0.000 0.448 51 N N -1.410 117.372 118.700 0.137 0.000 2.387 51 N HA 0.102 4.842 4.740 0.000 0.000 0.176 51 N C 0.749 176.299 175.510 0.067 0.000 1.022 51 N CA 0.577 53.687 53.050 0.100 0.000 0.883 51 N CB 0.204 38.757 38.487 0.110 0.000 1.019 51 N HN 0.558 nan 8.380 nan 0.000 0.435 52 R N -0.740 119.824 120.500 0.107 0.000 2.664 52 R HA 0.262 4.602 4.340 0.000 0.000 0.266 52 R C -0.927 175.373 176.300 -0.001 0.000 1.046 52 R CA -0.070 56.001 56.100 -0.049 0.000 0.885 52 R CB 0.729 30.889 30.300 -0.234 0.000 1.254 52 R HN 0.060 nan 8.270 nan 0.000 0.465 53 S N 0.107 115.727 115.700 -0.134 0.000 2.800 53 S HA 0.213 4.683 4.470 0.000 0.000 0.266 53 S C -0.676 173.938 174.600 0.023 0.000 1.029 53 S CA -0.318 57.933 58.200 0.085 0.000 1.302 53 S CB 0.857 64.183 63.200 0.210 0.000 1.212 53 S HN 0.146 nan 8.310 nan 0.000 0.683 54 V N 2.888 122.584 119.914 -0.363 0.000 2.448 54 V HA 0.677 4.797 4.120 0.000 0.000 0.295 54 V C -1.342 174.366 176.094 -0.644 0.000 1.025 54 V CA -0.421 61.700 62.300 -0.298 0.000 0.859 54 V CB 0.990 32.678 31.823 -0.224 0.000 0.988 54 V HN 0.426 nan 8.190 nan 0.000 0.431 55 F N 2.153 122.030 119.950 -0.122 0.000 2.576 55 F HA 0.508 5.035 4.527 0.000 0.000 0.313 55 F C -0.070 175.648 175.800 -0.135 0.000 1.078 55 F CA -0.843 57.086 58.000 -0.117 0.000 0.921 55 F CB 1.965 40.910 39.000 -0.092 0.000 1.232 55 F HN 0.382 nan 8.300 nan 0.000 0.459 56 D N 2.604 123.039 120.400 0.059 0.000 2.441 56 D HA 0.361 5.001 4.640 0.000 0.000 0.231 56 D C -1.177 175.129 176.300 0.010 0.000 1.073 56 D CA -0.087 53.904 54.000 -0.016 0.000 0.850 56 D CB 1.651 42.417 40.800 -0.056 0.000 1.062 56 D HN 0.220 nan 8.370 nan 0.000 0.524 57 V N 3.369 123.262 119.914 -0.035 0.000 2.546 57 V HA 0.276 4.396 4.120 0.000 0.000 0.284 57 V C 0.687 176.742 176.094 -0.064 0.000 1.050 57 V CA -0.229 62.055 62.300 -0.027 0.000 0.981 57 V CB 1.681 33.458 31.823 -0.077 0.000 0.990 57 V HN 0.531 nan 8.190 nan 0.000 0.474 58 T N 7.277 121.817 114.554 -0.023 0.000 2.801 58 T HA 0.384 4.734 4.350 0.000 0.000 0.306 58 T C -2.331 172.375 174.700 0.009 0.000 1.020 58 T CA -0.867 61.220 62.100 -0.022 0.000 0.948 58 T CB 1.194 70.056 68.868 -0.010 0.000 0.962 58 T HN 0.474 nan 8.240 nan 0.000 0.465 59 P HA 0.387 nan 4.420 nan 0.000 0.273 59 P C -0.711 176.648 177.300 0.097 0.000 1.250 59 P CA -0.563 62.621 63.100 0.141 0.000 0.793 59 P CB 0.473 32.360 31.700 0.311 0.000 1.011 60 A N 1.166 124.036 122.820 0.083 0.000 2.327 60 A HA 0.229 4.549 4.320 0.000 0.000 0.283 60 A C 0.012 177.572 177.584 -0.040 0.000 1.127 60 A CA -0.474 51.560 52.037 -0.004 0.000 0.810 60 A CB -0.382 18.583 19.000 -0.060 0.000 1.066 60 A HN 0.572 nan 8.150 nan 0.000 0.492 61 N N 0.921 119.598 118.700 -0.038 0.000 2.868 61 N HA 0.361 5.101 4.740 0.000 0.000 0.252 61 N C -1.162 174.300 175.510 -0.080 0.000 1.130 61 N CA -0.028 53.002 53.050 -0.033 0.000 1.026 61 N CB 0.930 39.417 38.487 0.000 0.000 1.335 61 N HN 0.390 nan 8.380 nan 0.000 0.516 62 V N 1.557 121.366 119.914 -0.176 0.000 2.733 62 V HA 0.676 4.796 4.120 0.000 0.000 0.306 62 V C 0.635 176.623 176.094 -0.176 0.000 1.084 62 V CA 0.174 62.347 62.300 -0.211 0.000 0.905 62 V CB 0.941 32.537 31.823 -0.379 0.000 1.010 62 V HN 0.758 nan 8.190 nan 0.000 0.424 63 G N 6.258 115.039 108.800 -0.033 0.000 2.594 63 G HA2 -0.265 3.695 3.960 0.000 0.000 0.297 63 G HA3 -0.265 3.695 3.960 0.000 0.000 0.297 63 G C -0.097 174.809 174.900 0.011 0.000 1.273 63 G CA 0.538 45.648 45.100 0.017 0.000 0.974 63 G HN 1.246 nan 8.290 nan 0.000 0.552 64 I N 0.765 121.362 120.570 0.046 0.000 2.312 64 I HA 0.373 4.543 4.170 0.000 0.000 0.290 64 I C 0.394 176.551 176.117 0.066 0.000 1.008 64 I CA -0.721 60.598 61.300 0.031 0.000 1.226 64 I CB 1.564 39.568 38.000 0.006 0.000 1.371 64 I HN 0.320 nan 8.210 nan 0.000 0.468 65 V N 7.705 127.629 119.914 0.017 0.000 2.461 65 V HA 0.183 4.303 4.120 0.000 0.000 0.275 65 V C 0.921 176.954 176.094 -0.102 0.000 1.047 65 V CA -0.284 61.989 62.300 -0.045 0.000 0.955 65 V CB 1.121 32.871 31.823 -0.121 0.000 0.988 65 V HN 0.754 nan 8.190 nan 0.000 0.471 66 K N 2.923 123.264 120.400 -0.098 0.000 2.276 66 K HA 0.458 4.778 4.320 0.000 0.000 0.198 66 K C 0.808 177.316 176.600 -0.153 0.000 1.052 66 K CA 0.723 56.992 56.287 -0.031 0.000 0.984 66 K CB 0.762 33.328 32.500 0.110 0.000 0.836 66 K HN 0.899 nan 8.250 nan 0.000 0.490 67 G N 0.218 108.711 108.800 -0.512 0.000 2.320 67 G HA2 0.390 4.350 3.960 0.000 0.000 0.296 67 G HA3 0.390 4.350 3.960 0.000 0.000 0.296 67 G C -1.975 172.059 174.900 -1.444 0.000 1.306 67 G CA -0.995 43.440 45.100 -1.109 0.000 0.836 67 G HN -0.002 nan 8.290 nan 0.000 0.517 68 F N -0.451 118.897 119.950 -1.003 0.000 2.547 68 F HA 0.641 5.168 4.527 0.000 0.000 0.316 68 F C -0.225 175.438 175.800 -0.229 0.000 1.121 68 F CA -0.805 56.952 58.000 -0.405 0.000 0.911 68 F CB 2.395 41.258 39.000 -0.228 0.000 1.179 68 F HN 0.413 nan 8.300 nan 0.000 0.443 69 L N 4.628 126.106 121.223 0.425 0.000 2.265 69 L HA 0.698 5.038 4.340 0.000 0.000 0.289 69 L C -1.033 176.175 176.870 0.563 0.000 1.033 69 L CA -0.478 54.750 54.840 0.646 0.000 0.814 69 L CB 1.073 43.563 42.059 0.719 0.000 1.203 69 L HN 0.400 nan 8.230 nan 0.000 0.423 70 V N 5.644 125.853 119.914 0.492 0.000 2.347 70 V HA 0.400 4.520 4.120 0.000 0.000 0.280 70 V C 0.043 176.331 176.094 0.324 0.000 1.021 70 V CA -0.788 61.741 62.300 0.383 0.000 0.847 70 V CB 1.180 33.161 31.823 0.262 0.000 0.990 70 V HN 0.714 nan 8.190 nan 0.000 0.444 71 K N 4.284 124.790 120.400 0.178 0.000 2.211 71 K HA 0.702 5.022 4.320 0.000 0.000 0.275 71 K C -1.388 175.210 176.600 -0.003 0.000 1.024 71 K CA -0.387 55.749 56.287 -0.251 0.000 0.887 71 K CB 1.592 33.953 32.500 -0.231 0.000 1.084 71 K HN 0.504 nan 8.250 nan 0.000 0.463 72 V N 3.535 123.433 119.914 -0.028 0.000 2.531 72 V HA 0.359 4.479 4.120 0.000 0.000 0.301 72 V C -0.378 175.747 176.094 0.052 0.000 1.034 72 V CA -0.834 61.550 62.300 0.140 0.000 0.865 72 V CB 1.666 33.699 31.823 0.350 0.000 0.995 72 V HN 1.000 nan 8.190 nan 0.000 0.424 73 T N 1.325 115.899 114.554 0.033 0.000 2.908 73 T HA 0.957 5.307 4.350 0.000 0.000 0.290 73 T C -0.489 174.228 174.700 0.028 0.000 1.034 73 T CA -0.542 61.576 62.100 0.030 0.000 1.010 73 T CB 2.273 71.146 68.868 0.008 0.000 1.068 73 T HN 1.353 nan 8.240 nan 0.000 0.481 74 A N 0.829 123.700 122.820 0.085 0.000 2.594 74 A HA 0.908 5.228 4.320 0.000 0.000 0.295 74 A C -0.954 176.722 177.584 0.152 0.000 1.071 74 A CA -0.807 51.311 52.037 0.135 0.000 0.685 74 A CB 1.271 20.456 19.000 0.308 0.000 1.285 74 A HN 1.657 nan 8.150 nan 0.000 0.405 75 A N 1.374 124.286 122.820 0.154 0.000 2.318 75 A HA 0.765 5.085 4.320 0.000 0.000 0.317 75 A C -0.832 176.819 177.584 0.110 0.000 1.159 75 A CA -0.287 51.809 52.037 0.098 0.000 0.799 75 A CB 0.366 19.394 19.000 0.047 0.000 1.194 75 A HN 0.747 nan 8.150 nan 0.000 0.479 76 I N 2.096 122.677 120.570 0.017 0.000 2.406 76 I HA 0.340 4.510 4.170 0.000 0.000 0.290 76 I C -0.259 175.761 176.117 -0.161 0.000 0.999 76 I CA -0.228 61.008 61.300 -0.107 0.000 1.124 76 I CB 2.410 40.325 38.000 -0.142 0.000 1.289 76 I HN 0.559 nan 8.210 nan 0.000 0.441 77 T N 4.459 118.902 114.554 -0.186 0.000 2.771 77 T HA 0.214 4.564 4.350 0.000 0.000 0.281 77 T C -0.054 174.490 174.700 -0.260 0.000 0.982 77 T CA -0.536 61.456 62.100 -0.179 0.000 0.978 77 T CB 0.799 69.601 68.868 -0.110 0.000 0.930 77 T HN 0.384 nan 8.240 nan 0.000 0.447 78 N N 2.958 121.518 118.700 -0.233 0.000 2.521 78 N HA 0.073 4.813 4.740 0.000 0.000 0.236 78 N C 0.650 176.081 175.510 -0.132 0.000 1.067 78 N CA -0.245 52.667 53.050 -0.229 0.000 0.939 78 N CB 0.188 38.552 38.487 -0.205 0.000 1.201 78 N HN 0.666 nan 8.380 nan 0.000 0.511 79 N N 2.272 120.897 118.700 -0.125 0.000 2.383 79 N HA -0.109 4.631 4.740 0.000 0.000 0.192 79 N C -0.194 175.284 175.510 -0.054 0.000 1.141 79 N CA -0.205 52.795 53.050 -0.083 0.000 0.851 79 N CB 0.104 38.538 38.487 -0.088 0.000 0.976 79 N HN 0.565 nan 8.380 nan 0.000 0.465 80 H N -0.312 118.691 119.070 -0.112 0.000 2.852 80 H HA 0.170 4.726 4.556 0.000 0.000 0.362 80 H C 1.242 176.531 175.328 -0.065 0.000 1.122 80 H CA 0.738 56.735 56.048 -0.084 0.000 1.419 80 H CB 1.347 31.058 29.762 -0.085 0.000 1.401 80 H HN 0.177 nan 8.280 nan 0.000 0.609 81 A N 2.399 125.014 122.820 -0.343 0.000 1.898 81 A HA -0.112 4.208 4.320 0.000 0.000 0.216 81 A C 1.879 179.492 177.584 0.048 0.000 1.181 81 A CA 2.084 54.040 52.037 -0.135 0.000 0.620 81 A CB -0.467 18.411 19.000 -0.204 0.000 0.819 81 A HN 0.870 nan 8.150 nan 0.000 0.442 82 T N -4.834 109.883 114.554 0.273 0.000 3.092 82 T HA 0.205 4.555 4.350 0.000 0.000 0.273 82 T C -0.074 174.703 174.700 0.129 0.000 0.898 82 T CA -0.296 61.911 62.100 0.178 0.000 0.868 82 T CB 0.203 69.138 68.868 0.111 0.000 1.228 82 T HN 0.176 nan 8.240 nan 0.000 0.555 83 E N 1.608 121.871 120.200 0.106 0.000 2.204 83 E HA 0.754 5.104 4.350 0.000 0.000 0.276 83 E C -0.248 176.240 176.600 -0.187 0.000 0.974 83 E CA -0.446 55.823 56.400 -0.218 0.000 0.815 83 E CB 2.012 31.360 29.700 -0.587 0.000 1.119 83 E HN 0.517 nan 8.360 nan 0.000 0.393 84 A N 1.920 124.666 122.820 -0.123 0.000 2.247 84 A HA 0.727 5.047 4.320 0.000 0.000 0.313 84 A C -0.114 177.416 177.584 -0.091 0.000 1.109 84 A CA -0.543 51.437 52.037 -0.095 0.000 0.890 84 A CB 0.785 19.754 19.000 -0.052 0.000 1.239 84 A HN 0.399 nan 8.150 nan 0.000 0.506 85 V N -4.075 115.803 119.914 -0.059 0.000 3.078 85 V HA 0.950 5.070 4.120 0.000 0.000 0.311 85 V C -0.242 175.934 176.094 0.138 0.000 1.138 85 V CA -0.331 61.984 62.300 0.024 0.000 1.007 85 V CB 1.125 32.964 31.823 0.027 0.000 1.045 85 V HN 1.910 nan 8.190 nan 0.000 0.432 86 A N 2.438 125.397 122.820 0.231 0.000 2.454 86 A HA 0.852 5.172 4.320 0.000 0.000 0.302 86 A C -0.559 177.156 177.584 0.218 0.000 1.079 86 A CA -0.995 51.196 52.037 0.257 0.000 0.731 86 A CB 1.464 20.528 19.000 0.107 0.000 1.299 86 A HN 1.105 nan 8.150 nan 0.000 0.413 87 L N 1.880 123.121 121.223 0.029 0.000 2.543 87 L HA 0.123 4.463 4.340 0.000 0.000 0.285 87 L C 1.489 178.259 176.870 -0.167 0.000 1.236 87 L CA 0.163 54.812 54.840 -0.319 0.000 0.871 87 L CB 0.367 42.273 42.059 -0.256 0.000 1.121 87 L HN 0.996 nan 8.230 nan 0.000 0.501 88 T N -1.878 112.548 114.554 -0.213 0.000 2.770 88 T HA 0.084 4.434 4.350 0.000 0.000 0.281 88 T C 0.758 175.370 174.700 -0.147 0.000 0.981 88 T CA -0.787 61.206 62.100 -0.180 0.000 0.955 88 T CB 0.786 69.512 68.868 -0.236 0.000 1.060 88 T HN 0.504 nan 8.240 nan 0.000 0.531 89 D N -0.216 120.070 120.400 -0.190 0.000 2.178 89 D HA -0.017 4.623 4.640 0.000 0.000 0.201 89 D C 1.529 177.971 176.300 0.237 0.000 0.980 89 D CA 1.069 55.049 54.000 -0.033 0.000 0.842 89 D CB -0.229 40.504 40.800 -0.113 0.000 0.948 89 D HN 0.473 nan 8.370 nan 0.000 0.472 90 F N 0.188 120.064 119.950 -0.124 0.000 2.473 90 F HA 0.245 4.772 4.527 0.000 0.000 0.294 90 F C 2.186 177.932 175.800 -0.091 0.000 1.103 90 F CA 0.414 58.376 58.000 -0.062 0.000 1.442 90 F CB -0.951 37.980 39.000 -0.114 0.000 1.097 90 F HN -0.027 nan 8.300 nan 0.000 0.547 91 G N 2.676 111.492 108.800 0.028 0.000 2.672 91 G HA2 -0.339 3.621 3.960 0.000 0.000 0.324 91 G HA3 -0.339 3.621 3.960 0.000 0.000 0.324 91 G C -1.116 173.756 174.900 -0.047 0.000 1.286 91 G CA 0.558 45.594 45.100 -0.106 0.000 1.004 91 G HN 0.209 nan 8.290 nan 0.000 0.548 92 P HA 0.037 nan 4.420 nan 0.000 0.228 92 P C 1.604 178.915 177.300 0.019 0.000 1.151 92 P CA 2.280 65.389 63.100 0.015 0.000 0.770 92 P CB -0.380 31.322 31.700 0.003 0.000 0.786 93 A N 0.050 122.842 122.820 -0.047 0.000 2.172 93 A HA -0.095 4.225 4.320 0.000 0.000 0.216 93 A C 1.838 179.557 177.584 0.224 0.000 1.154 93 A CA 0.996 53.000 52.037 -0.054 0.000 0.701 93 A CB -0.973 17.886 19.000 -0.235 0.000 0.789 93 A HN 0.125 nan 8.150 nan 0.000 0.465 94 N N -0.387 118.443 118.700 0.217 0.000 2.268 94 N HA 0.184 4.924 4.740 0.000 0.000 0.204 94 N C 1.054 176.706 175.510 0.238 0.000 1.124 94 N CA 0.077 53.277 53.050 0.251 0.000 0.838 94 N CB 0.107 38.722 38.487 0.213 0.000 0.994 94 N HN 0.468 nan 8.380 nan 0.000 0.489 95 L N -0.250 121.148 121.223 0.291 0.000 2.201 95 L HA -0.002 4.338 4.340 0.000 0.000 0.212 95 L C 0.300 177.347 176.870 0.296 0.000 1.105 95 L CA 0.782 55.822 54.840 0.332 0.000 0.775 95 L CB 0.229 42.507 42.059 0.365 0.000 0.913 95 L HN -0.120 nan 8.230 nan 0.000 0.440 96 V N -0.098 119.914 119.914 0.163 0.000 2.384 96 V HA 0.130 4.250 4.120 0.000 0.000 0.287 96 V C 0.532 176.532 176.094 -0.157 0.000 1.020 96 V CA -0.549 61.615 62.300 -0.227 0.000 0.850 96 V CB 1.709 33.081 31.823 -0.751 0.000 0.987 96 V HN 0.162 nan 8.190 nan 0.000 0.436 97 Q N 3.504 123.223 119.800 -0.136 0.000 2.123 97 Q HA 0.195 4.535 4.340 0.000 0.000 0.196 97 Q C 0.469 176.376 176.000 -0.155 0.000 0.958 97 Q CA 1.019 56.784 55.803 -0.062 0.000 0.841 97 Q CB 0.464 29.199 28.738 -0.005 0.000 0.915 97 Q HN 0.627 nan 8.270 nan 0.000 0.455 98 R N -1.059 119.299 120.500 -0.237 0.000 2.710 98 R HA 0.632 4.972 4.340 0.000 0.000 0.270 98 R C -1.378 174.734 176.300 -0.314 0.000 1.021 98 R CA -0.520 55.431 56.100 -0.249 0.000 0.889 98 R CB 2.249 32.450 30.300 -0.165 0.000 1.243 98 R HN -0.187 nan 8.270 nan 0.000 0.464 99 V N 2.557 122.303 119.914 -0.280 0.000 2.841 99 V HA 0.620 4.740 4.120 0.000 0.000 0.310 99 V C -0.772 175.209 176.094 -0.189 0.000 1.090 99 V CA -0.678 61.458 62.300 -0.273 0.000 0.930 99 V CB 2.330 33.967 31.823 -0.310 0.000 1.014 99 V HN 0.565 nan 8.190 nan 0.000 0.425 100 I N 3.683 124.161 120.570 -0.152 0.000 2.607 100 I HA 0.452 4.622 4.170 0.000 0.000 0.290 100 I C -1.741 174.325 176.117 -0.085 0.000 1.129 100 I CA -0.704 60.517 61.300 -0.132 0.000 1.042 100 I CB 2.374 40.307 38.000 -0.113 0.000 1.242 100 I HN 0.688 nan 8.210 nan 0.000 0.421 101 Y N 6.246 126.401 120.300 -0.241 0.000 2.376 101 Y HA 0.594 5.144 4.550 0.000 0.000 0.340 101 Y C -1.711 174.064 175.900 -0.208 0.000 0.965 101 Y CA -0.697 57.296 58.100 -0.178 0.000 1.078 101 Y CB 1.290 39.652 38.460 -0.162 0.000 1.193 101 Y HN 0.361 nan 8.280 nan 0.000 0.452 102 Y N 4.656 124.446 120.300 -0.849 0.000 2.364 102 Y HA 0.293 4.843 4.550 0.000 0.000 0.340 102 Y C -0.104 175.257 175.900 -0.899 0.000 0.975 102 Y CA -1.031 56.728 58.100 -0.569 0.000 1.089 102 Y CB 1.167 39.440 38.460 -0.312 0.000 1.192 102 Y HN 0.716 nan 8.280 nan 0.000 0.454 103 D N 2.697 122.949 120.400 -0.247 0.000 2.451 103 D HA 0.236 4.876 4.640 0.000 0.000 0.259 103 D C -2.207 174.094 176.300 0.000 0.000 1.201 103 D CA -2.283 51.670 54.000 -0.078 0.000 1.028 103 D CB 0.381 41.322 40.800 0.236 0.000 1.095 103 D HN 0.169 nan 8.370 nan 0.000 0.539 104 P HA -0.060 nan 4.420 nan 0.000 0.221 104 P C -0.042 177.284 177.300 0.043 0.000 1.145 104 P CA 1.014 64.136 63.100 0.036 0.000 0.795 104 P CB 0.104 31.836 31.700 0.054 0.000 0.775 105 D N -1.679 118.765 120.400 0.073 0.000 2.358 105 D HA 0.035 4.675 4.640 0.000 0.000 0.224 105 D C 0.465 176.809 176.300 0.075 0.000 1.123 105 D CA 0.050 54.092 54.000 0.070 0.000 0.833 105 D CB -1.062 39.789 40.800 0.085 0.000 0.946 105 D HN 0.207 nan 8.370 nan 0.000 0.505 106 N N 0.634 119.380 118.700 0.076 0.000 2.800 106 N HA -0.260 4.480 4.740 0.000 0.000 0.250 106 N C -0.160 175.465 175.510 0.191 0.000 1.078 106 N CA 0.191 53.304 53.050 0.106 0.000 0.804 106 N CB -0.423 38.093 38.487 0.049 0.000 1.135 106 N HN 0.158 nan 8.380 nan 0.000 0.565 107 Q N 1.614 121.518 119.800 0.173 0.000 2.256 107 Q HA 0.356 4.696 4.340 0.000 0.000 0.254 107 Q C -0.520 175.572 176.000 0.153 0.000 0.916 107 Q CA -0.245 55.645 55.803 0.144 0.000 0.932 107 Q CB 0.881 29.681 28.738 0.104 0.000 1.207 107 Q HN 0.182 nan 8.270 nan 0.000 0.426 108 R N 2.946 123.447 120.500 0.003 0.000 2.441 108 R HA 0.284 4.624 4.340 0.000 0.000 0.284 108 R C 0.259 176.567 176.300 0.013 0.000 1.070 108 R CA -0.145 55.857 56.100 -0.162 0.000 1.047 108 R CB 0.690 30.776 30.300 -0.355 0.000 1.016 108 R HN 0.821 nan 8.270 nan 0.000 0.477 109 H N 0.203 119.235 119.070 -0.063 0.000 5.067 109 H HA 0.147 4.703 4.556 0.000 0.000 0.118 109 H C 0.077 175.324 175.328 -0.133 0.000 1.355 109 H CA -0.364 55.662 56.048 -0.036 0.000 0.741 109 H CB 0.276 30.086 29.762 0.080 0.000 1.615 109 H HN 0.379 nan 8.280 nan 0.000 0.266 110 T N 1.533 116.091 114.554 0.008 0.000 2.916 110 T HA 0.089 4.439 4.350 0.000 0.000 0.303 110 T C 0.111 174.745 174.700 -0.108 0.000 1.025 110 T CA 0.461 62.487 62.100 -0.123 0.000 1.142 110 T CB 0.319 69.076 68.868 -0.185 0.000 0.947 110 T HN 0.394 nan 8.240 nan 0.000 0.544 111 E N 2.214 122.354 120.200 -0.101 0.000 2.642 111 E HA 0.431 4.781 4.350 0.000 0.000 0.284 111 E C -0.777 175.780 176.600 -0.071 0.000 1.039 111 E CA -0.474 55.868 56.400 -0.096 0.000 0.777 111 E CB 0.910 30.562 29.700 -0.080 0.000 1.473 111 E HN 0.589 nan 8.360 nan 0.000 0.388 112 T N 0.979 115.464 114.554 -0.115 0.000 2.671 112 T HA 0.464 4.814 4.350 0.000 0.000 0.300 112 T C -0.910 173.657 174.700 -0.223 0.000 1.238 112 T CA -0.195 61.833 62.100 -0.121 0.000 1.020 112 T CB 1.050 69.916 68.868 -0.003 0.000 1.503 112 T HN 0.419 nan 8.240 nan 0.000 0.497 113 S N -0.045 115.450 115.700 -0.342 0.000 2.617 113 S HA 0.488 4.958 4.470 0.000 0.000 0.269 113 S C 1.620 175.956 174.600 -0.440 0.000 1.292 113 S CA 0.053 57.975 58.200 -0.463 0.000 1.010 113 S CB 0.860 63.544 63.200 -0.861 0.000 0.944 113 S HN 1.070 nan 8.310 nan 0.000 0.536 114 G N 1.082 109.682 108.800 -0.333 0.000 2.418 114 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 114 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 114 G C 1.321 176.210 174.900 -0.018 0.000 1.158 114 G CA 0.751 45.706 45.100 -0.241 0.000 0.771 114 G HN 0.960 nan 8.290 nan 0.000 0.545 115 W N 0.191 121.447 121.300 -0.072 0.000 2.388 115 W HA -0.021 4.639 4.660 0.000 0.000 0.294 115 W C 1.783 177.990 176.519 -0.520 0.000 1.212 115 W CA 0.834 57.950 57.345 -0.381 0.000 1.271 115 W CB -1.030 28.170 29.460 -0.435 0.000 1.126 115 W HN 0.416 nan 8.180 nan 0.000 0.535 116 H N 1.264 119.973 119.070 -0.601 0.000 2.357 116 H HA -0.180 4.376 4.556 0.000 0.000 0.301 116 H C 2.352 177.573 175.328 -0.177 0.000 1.082 116 H CA 1.785 57.611 56.048 -0.370 0.000 1.342 116 H CB -0.124 29.254 29.762 -0.641 0.000 1.389 116 H HN 0.118 nan 8.280 nan 0.000 0.511 117 L N 1.060 122.061 121.223 -0.370 0.000 2.043 117 L HA -0.217 4.123 4.340 0.000 0.000 0.212 117 L C 2.589 179.360 176.870 -0.164 0.000 1.075 117 L CA 2.456 57.113 54.840 -0.305 0.000 0.752 117 L CB -1.110 40.839 42.059 -0.184 0.000 0.891 117 L HN 0.375 nan 8.230 nan 0.000 0.432 118 H N -1.040 117.955 119.070 -0.125 0.000 2.353 118 H HA -0.187 4.369 4.556 0.000 0.000 0.300 118 H C 1.929 177.237 175.328 -0.034 0.000 1.090 118 H CA 2.227 58.196 56.048 -0.132 0.000 1.327 118 H CB -0.585 29.071 29.762 -0.178 0.000 1.383 118 H HN 0.473 nan 8.280 nan 0.000 0.508 119 F N -0.733 119.101 119.950 -0.193 0.000 2.171 119 F HA -0.162 4.365 4.527 0.000 0.000 0.300 119 F C 2.539 178.272 175.800 -0.112 0.000 1.090 119 F CA 0.561 58.498 58.000 -0.104 0.000 1.293 119 F CB -0.058 38.927 39.000 -0.025 0.000 1.013 119 F HN 0.086 nan 8.300 nan 0.000 0.486 120 V N 0.257 120.156 119.914 -0.026 0.000 2.427 120 V HA -0.286 3.834 4.120 0.000 0.000 0.248 120 V C 1.668 177.700 176.094 -0.103 0.000 1.051 120 V CA 1.957 64.225 62.300 -0.054 0.000 1.048 120 V CB -0.774 30.946 31.823 -0.171 0.000 0.666 120 V HN 0.377 nan 8.190 nan 0.000 0.456 121 N N -0.300 118.251 118.700 -0.247 0.000 2.104 121 N HA -0.191 4.549 4.740 0.000 0.000 0.190 121 N C 1.836 177.210 175.510 -0.226 0.000 1.024 121 N CA 1.832 54.616 53.050 -0.443 0.000 0.853 121 N CB -0.202 37.622 38.487 -1.104 0.000 1.008 121 N HN 0.418 nan 8.380 nan 0.000 0.424 122 T N 0.573 115.024 114.554 -0.172 0.000 2.708 122 T HA -0.091 4.259 4.350 0.000 0.000 0.266 122 T C 2.057 176.716 174.700 -0.069 0.000 1.037 122 T CA 1.195 63.263 62.100 -0.054 0.000 1.146 122 T CB -0.335 68.474 68.868 -0.098 0.000 0.865 122 T HN 0.332 nan 8.240 nan 0.000 0.435 123 A N 1.894 124.681 122.820 -0.055 0.000 1.908 123 A HA -0.153 4.167 4.320 0.000 0.000 0.218 123 A C 2.278 179.844 177.584 -0.030 0.000 1.181 123 A CA 1.395 53.362 52.037 -0.116 0.000 0.627 123 A CB -0.332 18.560 19.000 -0.180 0.000 0.818 123 A HN 0.290 nan 8.150 nan 0.000 0.445 124 K N -0.627 119.762 120.400 -0.017 0.000 2.155 124 K HA -0.140 4.180 4.320 0.000 0.000 0.203 124 K C 2.146 178.724 176.600 -0.037 0.000 1.052 124 K CA 1.449 57.716 56.287 -0.033 0.000 0.948 124 K CB -0.239 32.215 32.500 -0.077 0.000 0.728 124 K HN 0.766 nan 8.250 nan 0.000 0.448 125 Q N -0.062 119.734 119.800 -0.007 0.000 2.187 125 Q HA -0.077 4.263 4.340 0.000 0.000 0.199 125 Q C 0.649 176.631 176.000 -0.030 0.000 0.957 125 Q CA 1.306 57.110 55.803 0.003 0.000 0.857 125 Q CB 0.240 29.031 28.738 0.088 0.000 0.929 125 Q HN 0.442 nan 8.270 nan 0.000 0.453 126 G N -0.615 108.160 108.800 -0.043 0.000 2.141 126 G HA2 -0.162 3.798 3.960 0.000 0.000 0.231 126 G HA3 -0.162 3.798 3.960 0.000 0.000 0.231 126 G C -0.061 174.791 174.900 -0.081 0.000 0.984 126 G CA 0.190 45.255 45.100 -0.057 0.000 0.660 126 G HN 0.827 nan 8.290 nan 0.000 0.525 127 A N -1.287 121.481 122.820 -0.085 0.000 2.586 127 A HA 0.794 5.114 4.320 0.000 0.000 0.291 127 A C -3.144 174.398 177.584 -0.070 0.000 1.062 127 A CA -0.759 51.220 52.037 -0.097 0.000 0.666 127 A CB 0.702 19.656 19.000 -0.076 0.000 1.281 127 A HN 0.152 nan 8.150 nan 0.000 0.421 128 P HA 0.120 nan 4.420 nan 0.000 0.258 128 P C -0.348 177.011 177.300 0.098 0.000 1.172 128 P CA 0.549 63.657 63.100 0.013 0.000 0.762 128 P CB -0.158 31.552 31.700 0.017 0.000 0.764 129 F N 5.763 125.714 119.950 0.001 0.000 2.604 129 F HA -0.067 4.460 4.527 0.000 0.000 0.393 129 F C 1.175 176.993 175.800 0.029 0.000 1.043 129 F CA 0.383 58.393 58.000 0.017 0.000 1.227 129 F CB -0.401 38.634 39.000 0.059 0.000 1.016 129 F HN 0.274 nan 8.300 nan 0.000 0.556 130 L N 3.587 124.437 121.223 -0.620 0.000 3.839 130 L HA -0.323 4.017 4.340 0.000 0.000 0.416 130 L C 0.625 177.340 176.870 -0.258 0.000 1.195 130 L CA 0.557 55.052 54.840 -0.576 0.000 0.946 130 L CB -2.341 39.223 42.059 -0.825 0.000 1.891 130 L HN 0.735 nan 8.230 nan 0.000 0.963 131 S N -1.829 113.783 115.700 -0.146 0.000 2.645 131 S HA 0.529 4.999 4.470 0.000 0.000 0.266 131 S C 0.319 174.867 174.600 -0.086 0.000 1.258 131 S CA -0.026 58.127 58.200 -0.077 0.000 0.990 131 S CB 2.191 65.372 63.200 -0.033 0.000 0.967 131 S HN 0.278 nan 8.310 nan 0.000 0.556 132 S N 1.555 117.221 115.700 -0.056 0.000 2.498 132 S HA 0.402 4.872 4.470 0.000 0.000 0.324 132 S C -0.355 174.222 174.600 -0.039 0.000 1.071 132 S CA -0.836 57.334 58.200 -0.049 0.000 1.113 132 S CB -0.047 63.136 63.200 -0.028 0.000 0.976 132 S HN 0.786 nan 8.310 nan 0.000 0.462 133 M N 5.973 125.542 119.600 -0.051 0.000 2.238 133 M HA 0.381 4.861 4.480 0.000 0.000 0.347 133 M C -1.087 175.192 176.300 -0.035 0.000 1.173 133 M CA -0.228 55.044 55.300 -0.047 0.000 1.147 133 M CB 0.637 33.199 32.600 -0.064 0.000 1.547 133 M HN 0.424 nan 8.290 nan 0.000 0.455 134 V N 4.647 124.546 119.914 -0.025 0.000 2.465 134 V HA 0.503 4.623 4.120 0.000 0.000 0.279 134 V C 0.424 176.507 176.094 -0.019 0.000 1.045 134 V CA -0.241 62.051 62.300 -0.013 0.000 0.938 134 V CB 1.073 32.892 31.823 -0.006 0.000 0.986 134 V HN 1.023 nan 8.190 nan 0.000 0.467 135 T N -0.230 114.316 114.554 -0.012 0.000 2.838 135 T HA 0.347 4.697 4.350 0.000 0.000 0.292 135 T C 0.259 174.961 174.700 0.003 0.000 1.113 135 T CA -0.275 61.815 62.100 -0.016 0.000 1.008 135 T CB 1.903 70.746 68.868 -0.040 0.000 1.259 135 T HN 0.631 nan 8.240 nan 0.000 0.520 136 D N -0.065 120.337 120.400 0.002 0.000 2.336 136 D HA 0.074 4.714 4.640 0.000 0.000 0.229 136 D C 0.660 176.976 176.300 0.027 0.000 1.061 136 D CA -0.177 53.830 54.000 0.012 0.000 0.875 136 D CB -0.381 40.422 40.800 0.005 0.000 0.904 136 D HN 0.391 nan 8.370 nan 0.000 0.525 137 S N 1.792 117.518 115.700 0.043 0.000 2.544 137 S HA 0.078 4.548 4.470 0.000 0.000 0.290 137 S C -1.048 173.604 174.600 0.088 0.000 1.276 137 S CA -0.925 57.326 58.200 0.085 0.000 1.075 137 S CB 0.991 64.289 63.200 0.164 0.000 0.849 137 S HN 0.101 nan 8.310 nan 0.000 0.494 138 P HA 0.068 nan 4.420 nan 0.000 0.225 138 P C 0.115 177.430 177.300 0.025 0.000 1.156 138 P CA 0.321 63.443 63.100 0.037 0.000 0.787 138 P CB -0.039 31.675 31.700 0.023 0.000 0.802 139 I N 1.169 121.767 120.570 0.046 0.000 2.648 139 I HA -0.020 4.150 4.170 0.000 0.000 0.284 139 I C 1.320 177.377 176.117 -0.100 0.000 1.153 139 I CA 0.271 61.538 61.300 -0.055 0.000 1.426 139 I CB 0.182 38.139 38.000 -0.071 0.000 1.381 139 I HN -0.270 nan 8.210 nan 0.000 0.571 140 K N 6.642 126.936 120.400 -0.177 0.000 3.233 140 K HA 0.083 4.403 4.320 0.000 0.000 0.283 140 K C -0.709 175.801 176.600 -0.151 0.000 1.209 140 K CA -0.003 56.210 56.287 -0.123 0.000 1.197 140 K CB -0.570 31.878 32.500 -0.088 0.000 1.431 140 K HN 0.388 nan 8.250 nan 0.000 0.326 141 Y N 0.428 120.716 120.300 -0.020 0.000 2.296 141 Y HA 0.304 4.854 4.550 0.000 0.000 0.343 141 Y C 1.546 177.432 175.900 -0.024 0.000 1.292 141 Y CA 0.571 58.657 58.100 -0.025 0.000 1.490 141 Y CB 0.916 39.359 38.460 -0.028 0.000 1.359 141 Y HN 0.449 nan 8.280 nan 0.000 0.599 142 G N 0.162 109.055 108.800 0.155 0.000 2.332 142 G HA2 -0.044 3.916 3.960 0.000 0.000 0.265 142 G HA3 -0.044 3.916 3.960 0.000 0.000 0.265 142 G C -1.789 173.134 174.900 0.038 0.000 1.329 142 G CA -0.861 44.283 45.100 0.073 0.000 0.949 142 G HN 0.526 nan 8.290 nan 0.000 0.476 143 D N 0.523 120.936 120.400 0.021 0.000 2.508 143 D HA 0.443 5.083 4.640 0.000 0.000 0.224 143 D C 1.378 177.685 176.300 0.011 0.000 1.171 143 D CA 0.099 54.105 54.000 0.011 0.000 1.006 143 D CB 0.693 41.500 40.800 0.011 0.000 1.073 143 D HN 0.245 nan 8.370 nan 0.000 0.513 144 V N 2.837 122.756 119.914 0.009 0.000 2.575 144 V HA -0.032 4.088 4.120 0.000 0.000 0.242 144 V C 1.879 177.976 176.094 0.005 0.000 1.045 144 V CA 0.786 63.089 62.300 0.004 0.000 1.065 144 V CB -0.126 31.696 31.823 -0.002 0.000 0.717 144 V HN 0.555 nan 8.190 nan 0.000 0.467 145 M N -0.413 119.188 119.600 0.003 0.000 2.371 145 M HA 0.283 4.763 4.480 0.000 0.000 0.246 145 M C 0.369 176.683 176.300 0.023 0.000 1.103 145 M CA 0.090 55.395 55.300 0.009 0.000 1.010 145 M CB -0.652 31.945 32.600 -0.006 0.000 1.457 145 M HN 0.387 nan 8.290 nan 0.000 0.486 146 N N 1.149 119.862 118.700 0.021 0.000 2.699 146 N HA -0.142 4.598 4.740 0.000 0.000 0.256 146 N C 1.022 176.570 175.510 0.063 0.000 0.993 146 N CA 0.264 53.336 53.050 0.038 0.000 0.759 146 N CB -1.232 37.283 38.487 0.047 0.000 0.906 146 N HN 0.156 nan 8.380 nan 0.000 0.541 147 V N -0.196 119.737 119.914 0.032 0.000 2.287 147 V HA -0.109 4.011 4.120 0.000 0.000 0.248 147 V C 1.409 177.601 176.094 0.162 0.000 1.053 147 V CA 1.558 63.888 62.300 0.049 0.000 1.027 147 V CB 0.021 31.762 31.823 -0.138 0.000 0.646 147 V HN 0.410 nan 8.190 nan 0.000 0.447 148 I N 0.422 121.042 120.570 0.083 0.000 2.410 148 I HA 0.486 4.656 4.170 0.000 0.000 0.286 148 I C -1.138 175.016 176.117 0.061 0.000 1.009 148 I CA -0.304 61.056 61.300 0.100 0.000 1.111 148 I CB 1.759 39.798 38.000 0.065 0.000 1.262 148 I HN 0.223 nan 8.210 nan 0.000 0.443 149 D N 5.445 125.887 120.400 0.069 0.000 2.736 149 D HA 0.802 5.442 4.640 0.000 0.000 0.223 149 D C -1.612 174.732 176.300 0.073 0.000 1.231 149 D CA -0.304 53.733 54.000 0.062 0.000 0.818 149 D CB 2.314 43.154 40.800 0.066 0.000 1.587 149 D HN 0.680 nan 8.370 nan 0.000 0.463 150 A N 2.622 125.487 122.820 0.075 0.000 2.555 150 A HA 0.632 4.952 4.320 0.000 0.000 0.297 150 A C -2.847 174.815 177.584 0.130 0.000 1.060 150 A CA -1.206 50.899 52.037 0.114 0.000 0.710 150 A CB 1.157 20.207 19.000 0.084 0.000 1.282 150 A HN 0.433 nan 8.150 nan 0.000 0.399 151 P HA 0.339 nan 4.420 nan 0.000 0.268 151 P C 1.074 178.505 177.300 0.218 0.000 1.204 151 P CA 0.532 63.731 63.100 0.165 0.000 0.768 151 P CB 1.119 32.902 31.700 0.138 0.000 0.842 152 A N 3.032 125.935 122.820 0.138 0.000 1.978 152 A HA -0.022 4.298 4.320 0.000 0.000 0.220 152 A C 1.006 178.708 177.584 0.196 0.000 1.170 152 A CA 1.999 54.111 52.037 0.124 0.000 0.636 152 A CB -0.906 18.137 19.000 0.073 0.000 0.810 152 A HN 0.643 nan 8.150 nan 0.000 0.448 153 T N -3.867 110.794 114.554 0.178 0.000 2.883 153 T HA 0.676 5.026 4.350 0.000 0.000 0.301 153 T C -0.872 173.850 174.700 0.037 0.000 1.158 153 T CA -0.621 61.567 62.100 0.147 0.000 1.007 153 T CB 1.494 70.403 68.868 0.068 0.000 1.186 153 T HN 0.167 nan 8.240 nan 0.000 0.499 154 I N 1.728 122.242 120.570 -0.094 0.000 2.439 154 I HA 0.571 4.741 4.170 0.000 0.000 0.283 154 I C 0.613 176.650 176.117 -0.134 0.000 1.023 154 I CA -1.104 60.086 61.300 -0.183 0.000 1.100 154 I CB 1.443 39.197 38.000 -0.410 0.000 1.238 154 I HN 1.034 nan 8.210 nan 0.000 0.445 155 A N 4.727 127.497 122.820 -0.082 0.000 2.346 155 A HA 0.704 5.024 4.320 0.000 0.000 0.252 155 A C 0.643 178.188 177.584 -0.066 0.000 1.089 155 A CA -0.270 51.731 52.037 -0.060 0.000 0.797 155 A CB 0.440 19.418 19.000 -0.035 0.000 1.047 155 A HN 0.837 nan 8.150 nan 0.000 0.494 156 A N -0.031 122.765 122.820 -0.040 0.000 2.566 156 A HA 0.452 4.772 4.320 0.000 0.000 0.245 156 A C 1.622 179.191 177.584 -0.025 0.000 1.056 156 A CA 0.962 52.992 52.037 -0.011 0.000 0.757 156 A CB -1.117 17.908 19.000 0.042 0.000 0.979 156 A HN 2.751 nan 8.150 nan 0.000 0.508 157 G N 0.887 109.664 108.800 -0.039 0.000 2.199 157 G HA2 0.139 4.099 3.960 0.000 0.000 0.254 157 G HA3 0.139 4.099 3.960 0.000 0.000 0.254 157 G C 0.565 175.432 174.900 -0.055 0.000 0.982 157 G CA 0.567 45.641 45.100 -0.045 0.000 0.632 157 G HN 2.180 nan 8.290 nan 0.000 0.529 158 A N -0.479 122.301 122.820 -0.068 0.000 2.264 158 A HA 0.846 5.166 4.320 0.000 0.000 0.304 158 A C 0.257 177.786 177.584 -0.092 0.000 1.100 158 A CA 0.685 52.680 52.037 -0.070 0.000 0.839 158 A CB 1.052 20.012 19.000 -0.066 0.000 1.121 158 A HN 0.710 nan 8.150 nan 0.000 0.496 159 T N 0.536 115.046 114.554 -0.073 0.000 2.812 159 T HA 0.611 4.961 4.350 0.000 0.000 0.282 159 T C 0.155 174.820 174.700 -0.058 0.000 0.990 159 T CA 0.057 62.112 62.100 -0.074 0.000 0.960 159 T CB 1.496 70.336 68.868 -0.047 0.000 0.948 159 T HN 1.044 nan 8.240 nan 0.000 0.438 160 G N 1.908 110.665 108.800 -0.070 0.000 2.400 160 G HA2 0.636 4.596 3.960 0.000 0.000 0.333 160 G HA3 0.636 4.596 3.960 0.000 0.000 0.333 160 G C -0.883 174.033 174.900 0.027 0.000 1.143 160 G CA -0.575 44.511 45.100 -0.024 0.000 0.914 160 G HN 0.497 nan 8.290 nan 0.000 0.480 161 E N 0.620 120.852 120.200 0.053 0.000 2.158 161 E HA 0.480 4.830 4.350 0.000 0.000 0.271 161 E C -0.914 175.747 176.600 0.100 0.000 0.911 161 E CA -0.518 55.924 56.400 0.070 0.000 0.767 161 E CB 2.387 32.117 29.700 0.050 0.000 1.120 161 E HN 0.134 nan 8.360 nan 0.000 0.405 162 L N 1.393 122.689 121.223 0.121 0.000 2.341 162 L HA 0.539 4.879 4.340 0.000 0.000 0.267 162 L C 0.052 176.986 176.870 0.107 0.000 1.009 162 L CA -0.470 54.450 54.840 0.133 0.000 0.819 162 L CB 2.104 44.274 42.059 0.185 0.000 1.323 162 L HN 0.330 nan 8.230 nan 0.000 0.425 163 T N 2.223 116.835 114.554 0.097 0.000 2.921 163 T HA 0.736 5.086 4.350 0.000 0.000 0.297 163 T C -1.094 173.651 174.700 0.075 0.000 1.013 163 T CA -0.364 61.784 62.100 0.081 0.000 0.990 163 T CB 1.640 70.576 68.868 0.112 0.000 1.023 163 T HN 0.439 nan 8.240 nan 0.000 0.447 164 M N 3.171 122.785 119.600 0.022 0.000 2.501 164 M HA 0.684 5.164 4.480 0.000 0.000 0.293 164 M C -2.375 173.878 176.300 -0.079 0.000 1.192 164 M CA -0.758 54.532 55.300 -0.017 0.000 0.886 164 M CB 1.695 34.261 32.600 -0.056 0.000 1.710 164 M HN 0.619 nan 8.290 nan 0.000 0.457 165 Y N 2.720 122.987 120.300 -0.054 0.000 2.462 165 Y HA 0.706 5.256 4.550 0.000 0.000 0.346 165 Y C -1.529 174.414 175.900 0.072 0.000 0.976 165 Y CA -0.329 57.852 58.100 0.135 0.000 1.044 165 Y CB 2.063 40.657 38.460 0.224 0.000 1.230 165 Y HN 0.623 nan 8.280 nan 0.000 0.455 166 Y N 1.207 121.801 120.300 0.490 0.000 2.477 166 Y HA 0.283 4.833 4.550 0.000 0.000 0.347 166 Y C -1.021 175.095 175.900 0.361 0.000 0.981 166 Y CA -1.553 56.727 58.100 0.301 0.000 1.033 166 Y CB 2.036 40.560 38.460 0.107 0.000 1.245 166 Y HN 0.644 nan 8.280 nan 0.000 0.455 167 W N 5.010 126.393 121.300 0.139 0.000 2.361 167 W HA 0.666 5.326 4.660 0.000 0.000 0.314 167 W C -1.901 174.642 176.519 0.040 0.000 1.041 167 W CA -1.020 56.397 57.345 0.120 0.000 1.241 167 W CB 1.451 30.940 29.460 0.049 0.000 1.279 167 W HN 0.311 nan 8.180 nan 0.000 0.436 168 V N 9.393 129.021 119.914 -0.477 0.000 2.334 168 V HA 0.191 4.311 4.120 0.000 0.000 0.267 168 V C -1.590 174.012 176.094 -0.820 0.000 1.040 168 V CA -1.523 60.509 62.300 -0.447 0.000 0.866 168 V CB 0.940 32.630 31.823 -0.221 0.000 1.019 168 V HN 0.357 nan 8.190 nan 0.000 0.468 169 P HA 0.395 nan 4.420 nan 0.000 0.286 169 P C 0.035 177.232 177.300 -0.171 0.000 1.261 169 P CA -0.315 62.620 63.100 -0.275 0.000 0.821 169 P CB 2.536 34.397 31.700 0.267 0.000 1.013 170 L N 1.304 122.467 121.223 -0.099 0.000 2.675 170 L HA 0.323 4.663 4.340 0.000 0.000 0.178 170 L C 1.364 178.362 176.870 0.214 0.000 1.135 170 L CA 0.102 54.902 54.840 -0.067 0.000 0.855 170 L CB -0.778 41.105 42.059 -0.292 0.000 1.235 170 L HN 0.326 nan 8.230 nan 0.000 0.499 171 A N -0.906 122.008 122.820 0.157 0.000 2.445 171 A HA -0.014 4.306 4.320 0.000 0.000 0.242 171 A C 0.526 178.262 177.584 0.254 0.000 1.075 171 A CA 0.026 52.176 52.037 0.189 0.000 0.777 171 A CB -0.015 19.059 19.000 0.123 0.000 1.013 171 A HN 0.360 nan 8.150 nan 0.000 0.493 172 Y N 2.260 122.547 120.300 -0.021 0.000 2.181 172 Y HA -0.026 4.524 4.550 0.000 0.000 0.288 172 Y C 1.279 177.135 175.900 -0.073 0.000 1.146 172 Y CA 1.793 59.715 58.100 -0.297 0.000 1.164 172 Y CB 0.019 38.330 38.460 -0.248 0.000 0.982 172 Y HN 0.878 nan 8.280 nan 0.000 0.515 173 S N -2.424 113.253 115.700 -0.037 0.000 2.790 173 S HA 0.270 4.740 4.470 0.000 0.000 0.292 173 S C 0.350 174.932 174.600 -0.030 0.000 1.197 173 S CA -0.622 57.513 58.200 -0.108 0.000 0.851 173 S CB 1.083 64.204 63.200 -0.131 0.000 1.217 173 S HN 0.082 nan 8.310 nan 0.000 0.526 174 E N 1.098 121.251 120.200 -0.078 0.000 2.274 174 E HA 0.002 4.352 4.350 0.000 0.000 0.194 174 E C 1.694 178.266 176.600 -0.046 0.000 0.996 174 E CA 1.817 58.173 56.400 -0.074 0.000 0.840 174 E CB -0.323 29.305 29.700 -0.120 0.000 0.772 174 E HN 0.847 nan 8.360 nan 0.000 0.491 175 T N -2.435 112.103 114.554 -0.027 0.000 3.001 175 T HA 0.057 4.407 4.350 0.000 0.000 0.251 175 T C 0.447 175.153 174.700 0.010 0.000 1.040 175 T CA -0.304 61.787 62.100 -0.014 0.000 0.985 175 T CB 0.439 69.298 68.868 -0.015 0.000 1.011 175 T HN -0.208 nan 8.240 nan 0.000 0.509 176 D N 1.194 121.622 120.400 0.047 0.000 2.453 176 D HA 0.311 4.951 4.640 0.000 0.000 0.238 176 D C 0.621 176.953 176.300 0.054 0.000 1.088 176 D CA -0.672 53.365 54.000 0.061 0.000 0.854 176 D CB 1.021 41.920 40.800 0.164 0.000 1.076 176 D HN 0.216 nan 8.370 nan 0.000 0.533 177 L N 2.502 123.730 121.223 0.007 0.000 2.627 177 L HA 0.086 4.426 4.340 0.000 0.000 0.233 177 L C 0.773 177.636 176.870 -0.011 0.000 1.144 177 L CA 0.155 55.001 54.840 0.010 0.000 0.892 177 L CB -0.339 41.718 42.059 -0.004 0.000 1.039 177 L HN 0.254 nan 8.230 nan 0.000 0.442 178 T N 0.861 115.371 114.554 -0.073 0.000 2.871 178 T HA 0.226 4.576 4.350 0.000 0.000 0.296 178 T C 1.259 175.939 174.700 -0.034 0.000 0.998 178 T CA 1.058 63.043 62.100 -0.191 0.000 1.162 178 T CB 0.843 69.374 68.868 -0.562 0.000 0.947 178 T HN 0.632 nan 8.240 nan 0.000 0.536 179 G N 2.055 110.869 108.800 0.024 0.000 2.195 179 G HA2 -0.094 3.866 3.960 0.000 0.000 0.246 179 G HA3 -0.094 3.866 3.960 0.000 0.000 0.246 179 G C 0.363 175.373 174.900 0.184 0.000 0.984 179 G CA -0.031 45.186 45.100 0.194 0.000 0.633 179 G HN 1.159 nan 8.290 nan 0.000 0.525 180 A N -0.480 122.401 122.820 0.101 0.000 2.386 180 A HA 0.649 4.969 4.320 0.000 0.000 0.246 180 A C 0.403 178.028 177.584 0.068 0.000 1.089 180 A CA 0.750 52.821 52.037 0.057 0.000 0.790 180 A CB 0.874 19.894 19.000 0.034 0.000 1.042 180 A HN 1.196 nan 8.150 nan 0.000 0.497 181 V N 1.880 121.811 119.914 0.029 0.000 2.448 181 V HA 0.290 4.410 4.120 0.000 0.000 0.295 181 V C -0.480 175.645 176.094 0.051 0.000 1.025 181 V CA -0.510 61.827 62.300 0.062 0.000 0.859 181 V CB 1.346 33.205 31.823 0.059 0.000 0.988 181 V HN 0.768 nan 8.190 nan 0.000 0.431 182 L N 5.173 126.433 121.223 0.063 0.000 2.325 182 L HA 0.591 4.931 4.340 0.000 0.000 0.284 182 L C 0.865 177.770 176.870 0.058 0.000 1.089 182 L CA 0.708 55.577 54.840 0.048 0.000 0.836 182 L CB 0.992 43.084 42.059 0.054 0.000 1.184 182 L HN 0.749 nan 8.230 nan 0.000 0.444 183 A N 3.278 126.122 122.820 0.040 0.000 2.469 183 A HA 0.214 4.534 4.320 0.000 0.000 0.245 183 A C 1.287 178.887 177.584 0.027 0.000 1.221 183 A CA -0.136 51.924 52.037 0.039 0.000 0.946 183 A CB -0.258 18.762 19.000 0.033 0.000 1.049 183 A HN 0.731 nan 8.150 nan 0.000 0.529 184 N N -0.111 118.610 118.700 0.034 0.000 2.520 184 N HA -0.068 4.672 4.740 0.000 0.000 0.185 184 N C 1.008 176.569 175.510 0.085 0.000 1.068 184 N CA 1.141 54.228 53.050 0.061 0.000 0.911 184 N CB 0.277 38.814 38.487 0.085 0.000 0.961 184 N HN 0.287 nan 8.380 nan 0.000 0.446 185 V N 0.483 120.445 119.914 0.081 0.000 3.271 185 V HA 0.317 4.437 4.120 0.000 0.000 0.327 185 V C -2.446 173.682 176.094 0.058 0.000 1.389 185 V CA -0.463 61.886 62.300 0.082 0.000 1.156 185 V CB -0.343 31.539 31.823 0.098 0.000 1.103 185 V HN 0.127 nan 8.190 nan 0.000 0.453 186 P HA 0.223 nan 4.420 nan 0.000 0.400 186 P C -0.590 176.726 177.300 0.027 0.000 1.528 186 P CA -0.390 62.730 63.100 0.034 0.000 1.457 186 P CB 1.670 33.392 31.700 0.037 0.000 2.968 187 Q N -0.197 119.614 119.800 0.018 0.000 2.364 187 Q HA 0.029 4.369 4.340 0.000 0.000 0.207 187 Q C 0.956 176.960 176.000 0.005 0.000 0.970 187 Q CA 0.699 56.508 55.803 0.011 0.000 0.888 187 Q CB 0.074 28.817 28.738 0.008 0.000 0.951 187 Q HN 0.457 nan 8.270 nan 0.000 0.469 188 S N 1.797 117.500 115.700 0.006 0.000 2.544 188 S HA 0.006 4.476 4.470 0.000 0.000 0.290 188 S C -0.019 174.578 174.600 -0.005 0.000 1.276 188 S CA -0.375 57.824 58.200 -0.003 0.000 1.075 188 S CB 0.293 63.494 63.200 0.002 0.000 0.849 188 S HN 0.222 nan 8.310 nan 0.000 0.494 189 K N 4.323 124.710 120.400 -0.022 0.000 2.202 189 K HA 0.281 4.601 4.320 0.000 0.000 0.264 189 K C -0.112 176.460 176.600 -0.046 0.000 1.010 189 K CA -0.593 55.678 56.287 -0.027 0.000 0.940 189 K CB 0.541 33.019 32.500 -0.038 0.000 0.983 189 K HN 0.615 nan 8.250 nan 0.000 0.475 190 Q N 1.092 120.871 119.800 -0.036 0.000 2.212 190 Q HA 0.324 4.664 4.340 0.000 0.000 0.238 190 Q C -0.771 175.146 176.000 -0.138 0.000 0.955 190 Q CA -0.722 55.028 55.803 -0.089 0.000 0.906 190 Q CB 1.524 30.291 28.738 0.049 0.000 1.215 190 Q HN 0.462 nan 8.270 nan 0.000 0.478 191 R N 1.218 121.570 120.500 -0.247 0.000 2.483 191 R HA 0.380 4.720 4.340 0.000 0.000 0.303 191 R C -1.624 174.560 176.300 -0.194 0.000 0.987 191 R CA -0.736 55.258 56.100 -0.177 0.000 0.881 191 R CB 1.190 31.402 30.300 -0.147 0.000 1.177 191 R HN 0.330 nan 8.270 nan 0.000 0.451 192 L N 3.780 124.899 121.223 -0.173 0.000 2.301 192 L HA 0.390 4.730 4.340 0.000 0.000 0.278 192 L C -0.867 175.904 176.870 -0.165 0.000 1.022 192 L CA -0.256 54.468 54.840 -0.194 0.000 0.854 192 L CB 0.809 42.605 42.059 -0.438 0.000 1.226 192 L HN 0.398 nan 8.230 nan 0.000 0.429 193 K N 6.146 126.477 120.400 -0.114 0.000 2.201 193 K HA 0.597 4.917 4.320 0.000 0.000 0.278 193 K C -1.219 175.259 176.600 -0.204 0.000 1.027 193 K CA -0.407 55.810 56.287 -0.117 0.000 0.909 193 K CB 1.341 33.815 32.500 -0.044 0.000 1.062 193 K HN 0.542 nan 8.250 nan 0.000 0.465 194 L N 2.475 123.552 121.223 -0.244 0.000 2.381 194 L HA 0.359 4.699 4.340 0.000 0.000 0.274 194 L C -0.429 176.206 176.870 -0.392 0.000 0.988 194 L CA -0.621 53.955 54.840 -0.439 0.000 0.824 194 L CB 1.932 43.592 42.059 -0.665 0.000 1.263 194 L HN 0.649 nan 8.230 nan 0.000 0.410 195 E N 3.211 123.159 120.200 -0.420 0.000 2.129 195 E HA 0.449 4.799 4.350 0.000 0.000 0.268 195 E C -1.300 175.122 176.600 -0.297 0.000 0.900 195 E CA -0.608 55.650 56.400 -0.235 0.000 0.755 195 E CB 1.029 30.646 29.700 -0.139 0.000 1.117 195 E HN 0.299 nan 8.360 nan 0.000 0.410 196 F N 1.900 121.862 119.950 0.021 0.000 2.370 196 F HA 0.463 4.990 4.527 0.000 0.000 0.319 196 F C 1.076 176.904 175.800 0.046 0.000 1.129 196 F CA -0.547 57.491 58.000 0.062 0.000 1.109 196 F CB 0.832 39.964 39.000 0.219 0.000 1.262 196 F HN 0.507 nan 8.300 nan 0.000 0.534 197 A N 1.649 124.614 122.820 0.243 0.000 2.448 197 A HA 0.397 4.717 4.320 0.000 0.000 0.239 197 A C -0.261 177.381 177.584 0.097 0.000 1.080 197 A CA -0.167 51.971 52.037 0.169 0.000 0.779 197 A CB -0.196 18.954 19.000 0.249 0.000 1.026 197 A HN 0.893 nan 8.150 nan 0.000 0.499 198 N N -0.712 118.100 118.700 0.188 0.000 3.102 198 N HA 0.255 4.995 4.740 0.000 0.000 0.299 198 N C -0.119 175.639 175.510 0.414 0.000 1.482 198 N CA -0.822 52.366 53.050 0.231 0.000 0.785 198 N CB 0.350 38.947 38.487 0.182 0.000 1.680 198 N HN 0.298 nan 8.380 nan 0.000 0.594 199 N N -0.567 118.400 118.700 0.445 0.000 2.520 199 N HA -0.037 4.703 4.740 0.000 0.000 0.185 199 N C -0.026 175.695 175.510 0.352 0.000 1.068 199 N CA 0.668 54.020 53.050 0.504 0.000 0.911 199 N CB -0.537 38.201 38.487 0.417 0.000 0.961 199 N HN 0.579 nan 8.380 nan 0.000 0.446 200 N N -1.030 117.808 118.700 0.229 0.000 2.388 200 N HA -0.025 4.715 4.740 0.000 0.000 0.176 200 N C 1.507 177.087 175.510 0.116 0.000 1.062 200 N CA 0.808 53.958 53.050 0.166 0.000 0.895 200 N CB 0.387 38.952 38.487 0.130 0.000 1.018 200 N HN 0.244 nan 8.380 nan 0.000 0.456 201 T N -2.842 111.764 114.554 0.088 0.000 3.000 201 T HA 0.311 4.661 4.350 0.000 0.000 0.248 201 T C 1.847 176.512 174.700 -0.059 0.000 1.034 201 T CA 0.160 62.287 62.100 0.045 0.000 1.060 201 T CB 0.098 69.012 68.868 0.077 0.000 0.983 201 T HN 0.039 nan 8.240 nan 0.000 0.482 202 A N 0.803 123.477 122.820 -0.243 0.000 2.066 202 A HA 0.411 4.731 4.320 0.000 0.000 0.218 202 A C 0.285 177.364 177.584 -0.843 0.000 1.157 202 A CA 0.167 51.825 52.037 -0.632 0.000 0.670 202 A CB -0.625 17.774 19.000 -1.003 0.000 0.804 202 A HN 0.600 nan 8.150 nan 0.000 0.453 203 F N -0.837 119.172 119.950 0.098 0.000 2.477 203 F HA 0.649 5.176 4.527 0.000 0.000 0.335 203 F C 0.224 176.058 175.800 0.057 0.000 1.130 203 F CA -0.812 57.229 58.000 0.069 0.000 0.948 203 F CB 1.742 40.761 39.000 0.032 0.000 1.154 203 F HN 0.050 nan 8.300 nan 0.000 0.439 204 A N 2.205 125.137 122.820 0.186 0.000 2.304 204 A HA 0.854 5.174 4.320 0.000 0.000 0.323 204 A C -0.215 177.427 177.584 0.097 0.000 1.195 204 A CA -0.636 51.467 52.037 0.109 0.000 0.826 204 A CB 0.682 19.714 19.000 0.053 0.000 1.184 204 A HN 0.943 nan 8.150 nan 0.000 0.496 205 A N 1.793 124.659 122.820 0.076 0.000 2.366 205 A HA 0.524 4.844 4.320 0.000 0.000 0.249 205 A C 0.431 178.034 177.584 0.032 0.000 1.084 205 A CA -0.294 51.772 52.037 0.049 0.000 0.794 205 A CB -0.009 19.018 19.000 0.045 0.000 1.034 205 A HN 1.216 nan 8.150 nan 0.000 0.491 206 V N 1.389 121.312 119.914 0.016 0.000 2.694 206 V HA 0.352 4.472 4.120 0.000 0.000 0.306 206 V C 1.705 177.805 176.094 0.011 0.000 1.054 206 V CA 1.858 64.163 62.300 0.009 0.000 1.161 206 V CB 0.010 31.832 31.823 -0.002 0.000 0.916 206 V HN 1.982 nan 8.190 nan 0.000 0.490 207 G N 3.137 111.942 108.800 0.009 0.000 2.225 207 G HA2 -0.126 3.834 3.960 0.000 0.000 0.254 207 G HA3 -0.126 3.834 3.960 0.000 0.000 0.254 207 G C 0.383 175.289 174.900 0.010 0.000 0.988 207 G CA 0.287 45.390 45.100 0.006 0.000 0.625 207 G HN 1.525 nan 8.290 nan 0.000 0.527 208 A N -0.232 122.600 122.820 0.019 0.000 2.264 208 A HA 0.674 4.994 4.320 0.000 0.000 0.304 208 A C 0.471 178.072 177.584 0.030 0.000 1.100 208 A CA 0.019 52.072 52.037 0.026 0.000 0.839 208 A CB 0.454 19.476 19.000 0.037 0.000 1.121 208 A HN 0.491 nan 8.150 nan 0.000 0.496 209 N N 1.178 119.900 118.700 0.036 0.000 2.452 209 N HA 0.136 4.876 4.740 0.000 0.000 0.266 209 N C -1.772 173.762 175.510 0.040 0.000 1.209 209 N CA -1.283 51.804 53.050 0.061 0.000 0.929 209 N CB 1.007 39.533 38.487 0.066 0.000 1.063 209 N HN 0.351 nan 8.380 nan 0.000 0.472 210 P HA -0.000 nan 4.420 nan 0.000 0.261 210 P C 1.507 178.638 177.300 -0.283 0.000 1.268 210 P CA -0.134 62.899 63.100 -0.111 0.000 0.833 210 P CB 0.471 32.086 31.700 -0.142 0.000 1.231 211 L N 1.556 122.630 121.223 -0.249 0.000 2.010 211 L HA -0.188 4.152 4.340 0.000 0.000 0.219 211 L C 1.737 178.404 176.870 -0.339 0.000 1.077 211 L CA 2.207 56.772 54.840 -0.460 0.000 0.773 211 L CB -0.887 41.144 42.059 -0.046 0.000 0.892 211 L HN -0.119 nan 8.230 nan 0.000 0.436 212 E N -0.007 120.155 120.200 -0.064 0.000 2.474 212 E HA 0.288 4.638 4.350 0.000 0.000 0.195 212 E C 0.687 177.308 176.600 0.036 0.000 1.039 212 E CA 0.574 57.020 56.400 0.077 0.000 0.881 212 E CB -0.065 29.718 29.700 0.139 0.000 0.970 212 E HN 0.577 nan 8.360 nan 0.000 0.486 213 A N 0.750 123.539 122.820 -0.050 0.000 2.271 213 A HA 0.505 4.825 4.320 0.000 0.000 0.288 213 A C 1.108 178.646 177.584 -0.077 0.000 1.094 213 A CA -0.444 51.557 52.037 -0.060 0.000 0.828 213 A CB 0.529 19.500 19.000 -0.049 0.000 1.091 213 A HN 0.047 nan 8.150 nan 0.000 0.493 214 I N -1.568 118.947 120.570 -0.091 0.000 3.039 214 I HA 0.119 4.289 4.170 0.000 0.000 0.270 214 I C -0.353 175.578 176.117 -0.310 0.000 1.150 214 I CA 0.656 61.870 61.300 -0.142 0.000 1.448 214 I CB -0.012 37.964 38.000 -0.039 0.000 1.197 214 I HN 0.585 nan 8.210 nan 0.000 0.450 215 Y N 0.352 120.673 120.300 0.035 0.000 2.499 215 Y HA 0.564 5.114 4.550 0.000 0.000 0.347 215 Y C -0.235 175.720 175.900 0.091 0.000 0.987 215 Y CA -0.737 57.419 58.100 0.092 0.000 1.044 215 Y CB 1.760 40.327 38.460 0.179 0.000 1.245 215 Y HN -0.061 nan 8.280 nan 0.000 0.461 216 Q N 1.303 121.226 119.800 0.205 0.000 2.359 216 Q HA 0.770 5.110 4.340 0.000 0.000 0.274 216 Q C -0.979 175.078 176.000 0.094 0.000 1.074 216 Q CA -0.641 55.234 55.803 0.120 0.000 0.810 216 Q CB 2.691 31.455 28.738 0.043 0.000 1.342 216 Q HN 0.970 nan 8.270 nan 0.000 0.427 217 G N 0.342 109.174 108.800 0.053 0.000 2.336 217 G HA2 0.351 4.311 3.960 0.000 0.000 0.300 217 G HA3 0.351 4.311 3.960 0.000 0.000 0.300 217 G C -0.204 174.669 174.900 -0.044 0.000 1.375 217 G CA -0.128 44.974 45.100 0.004 0.000 0.885 217 G HN 0.739 nan 8.290 nan 0.000 0.599 218 A N -0.837 121.927 122.820 -0.093 0.000 2.024 218 A HA 0.290 4.610 4.320 0.000 0.000 0.220 218 A C 2.281 179.674 177.584 -0.319 0.000 1.164 218 A CA 2.806 54.747 52.037 -0.159 0.000 0.643 218 A CB -0.494 18.409 19.000 -0.163 0.000 0.806 218 A HN 2.033 nan 8.150 nan 0.000 0.451 219 G N -1.703 106.883 108.800 -0.356 0.000 3.189 219 G HA2 0.348 4.308 3.960 0.000 0.000 0.225 219 G HA3 0.348 4.308 3.960 0.000 0.000 0.225 219 G C 1.268 176.074 174.900 -0.156 0.000 1.159 219 G CA 0.865 45.688 45.100 -0.460 0.000 0.763 219 G HN 0.626 nan 8.290 nan 0.000 0.549 220 A N 1.452 124.219 122.820 -0.088 0.000 1.892 220 A HA 0.104 4.424 4.320 0.000 0.000 0.218 220 A C 2.771 180.345 177.584 -0.016 0.000 1.188 220 A CA 2.232 54.259 52.037 -0.017 0.000 0.631 220 A CB -0.734 18.319 19.000 0.088 0.000 0.822 220 A HN 0.804 nan 8.150 nan 0.000 0.447 221 A N -0.651 122.187 122.820 0.030 0.000 2.032 221 A HA -0.172 4.148 4.320 0.000 0.000 0.221 221 A C 1.340 178.931 177.584 0.011 0.000 1.165 221 A CA 1.804 53.871 52.037 0.050 0.000 0.645 221 A CB -0.354 18.688 19.000 0.071 0.000 0.807 221 A HN 0.488 nan 8.150 nan 0.000 0.453 222 D N -1.235 119.163 120.400 -0.003 0.000 2.424 222 D HA 0.201 4.841 4.640 0.000 0.000 0.220 222 D C -0.370 175.814 176.300 -0.194 0.000 1.150 222 D CA -0.045 53.924 54.000 -0.052 0.000 0.831 222 D CB -0.093 40.715 40.800 0.013 0.000 0.981 222 D HN 0.290 nan 8.370 nan 0.000 0.500 223 C N 1.537 120.598 119.300 -0.399 0.000 2.398 223 C HA 0.573 5.033 4.460 0.000 0.000 0.364 223 C C 0.527 175.007 174.990 -0.851 0.000 1.219 223 C CA -0.507 58.033 59.018 -0.796 0.000 2.312 223 C CB 0.880 27.762 27.740 -1.429 0.000 2.428 223 C HN 0.400 nan 8.230 nan 0.000 0.564 224 E N 0.608 120.402 120.200 -0.677 0.000 2.407 224 E HA 0.458 4.808 4.350 0.000 0.000 0.279 224 E C -1.733 174.820 176.600 -0.079 0.000 1.012 224 E CA -0.686 55.588 56.400 -0.209 0.000 0.800 224 E CB 0.626 30.303 29.700 -0.039 0.000 1.276 224 E HN 0.402 nan 8.360 nan 0.000 0.452 225 F N 1.456 121.525 119.950 0.198 0.000 2.427 225 F HA 0.157 4.684 4.527 0.000 0.000 0.352 225 F C 1.780 177.601 175.800 0.036 0.000 1.100 225 F CA 0.043 58.127 58.000 0.139 0.000 1.191 225 F CB 1.445 40.517 39.000 0.121 0.000 1.128 225 F HN 0.764 nan 8.300 nan 0.000 0.533 226 E N 2.422 122.732 120.200 0.183 0.000 2.076 226 E HA -0.047 4.303 4.350 0.000 0.000 0.190 226 E C -0.240 176.396 176.600 0.061 0.000 0.979 226 E CA 0.887 57.337 56.400 0.083 0.000 0.807 226 E CB 0.367 30.090 29.700 0.038 0.000 0.761 226 E HN 0.806 nan 8.360 nan 0.000 0.454 227 E N -1.012 119.223 120.200 0.058 0.000 2.398 227 E HA 0.352 4.702 4.350 0.000 0.000 0.280 227 E C -1.304 175.162 176.600 -0.223 0.000 1.122 227 E CA -0.689 55.638 56.400 -0.121 0.000 0.873 227 E CB 0.546 30.166 29.700 -0.133 0.000 1.294 227 E HN 0.045 nan 8.360 nan 0.000 0.435 228 I N 0.951 121.153 120.570 -0.612 0.000 2.647 228 I HA 0.567 4.737 4.170 0.000 0.000 0.295 228 I C -0.894 174.797 176.117 -0.710 0.000 1.078 228 I CA -0.946 59.929 61.300 -0.709 0.000 1.048 228 I CB 2.218 39.534 38.000 -1.141 0.000 1.239 228 I HN 0.562 nan 8.210 nan 0.000 0.421 229 S N 4.142 119.621 115.700 -0.369 0.000 2.549 229 S HA 0.782 5.252 4.470 0.000 0.000 0.280 229 S C -1.596 172.943 174.600 -0.103 0.000 1.109 229 S CA -0.435 57.609 58.200 -0.260 0.000 0.905 229 S CB 1.448 64.535 63.200 -0.188 0.000 1.081 229 S HN 0.484 nan 8.310 nan 0.000 0.477 230 Y N -0.185 120.031 120.300 -0.140 0.000 2.562 230 Y HA 0.828 5.378 4.550 0.000 0.000 0.345 230 Y C -0.870 175.004 175.900 -0.044 0.000 1.045 230 Y CA -0.840 57.236 58.100 -0.039 0.000 1.028 230 Y CB 1.409 39.915 38.460 0.076 0.000 1.297 230 Y HN 0.435 nan 8.280 nan 0.000 0.463 231 T N 2.896 117.562 114.554 0.187 0.000 2.928 231 T HA 0.536 4.886 4.350 0.000 0.000 0.296 231 T C -1.447 173.337 174.700 0.140 0.000 1.000 231 T CA -0.653 61.469 62.100 0.037 0.000 0.989 231 T CB 1.524 70.355 68.868 -0.061 0.000 1.005 231 T HN 0.625 nan 8.240 nan 0.000 0.442 232 V N 4.075 124.044 119.914 0.093 0.000 2.398 232 V HA 0.487 4.607 4.120 0.000 0.000 0.286 232 V C -1.144 174.983 176.094 0.056 0.000 1.026 232 V CA -0.765 61.632 62.300 0.162 0.000 0.868 232 V CB 0.899 32.819 31.823 0.161 0.000 0.982 232 V HN 0.818 nan 8.190 nan 0.000 0.443 233 Y N 2.981 123.463 120.300 0.302 0.000 2.352 233 Y HA 0.499 5.049 4.550 0.000 0.000 0.339 233 Y C 0.296 176.393 175.900 0.328 0.000 0.992 233 Y CA -0.331 57.944 58.100 0.292 0.000 1.100 233 Y CB 1.732 40.361 38.460 0.282 0.000 1.192 233 Y HN 0.565 nan 8.280 nan 0.000 0.458 234 Q N 2.163 122.230 119.800 0.444 0.000 2.271 234 Q HA 0.443 4.783 4.340 0.000 0.000 0.258 234 Q C -0.888 175.280 176.000 0.279 0.000 0.936 234 Q CA -0.574 55.407 55.803 0.297 0.000 0.909 234 Q CB 1.328 30.270 28.738 0.339 0.000 1.253 234 Q HN 0.653 nan 8.270 nan 0.000 0.440 235 S N 4.389 120.158 115.700 0.114 0.000 2.433 235 S HA 0.620 5.090 4.470 0.000 0.000 0.310 235 S C -1.369 173.312 174.600 0.135 0.000 1.097 235 S CA -0.378 57.914 58.200 0.153 0.000 1.103 235 S CB 0.223 63.619 63.200 0.327 0.000 0.992 235 S HN 0.571 nan 8.310 nan 0.000 0.469 236 Y N 2.082 122.381 120.300 -0.001 0.000 2.689 236 Y HA 0.725 5.275 4.550 0.000 0.000 0.333 236 Y C -1.806 174.091 175.900 -0.005 0.000 1.190 236 Y CA -1.585 56.501 58.100 -0.023 0.000 1.063 236 Y CB 0.884 39.330 38.460 -0.024 0.000 1.294 236 Y HN 0.413 nan 8.280 nan 0.000 0.466 237 L N 2.413 123.715 121.223 0.131 0.000 2.313 237 L HA 0.477 4.817 4.340 0.000 0.000 0.283 237 L C -0.848 176.117 176.870 0.159 0.000 1.013 237 L CA -0.565 54.297 54.840 0.037 0.000 0.816 237 L CB 1.426 43.489 42.059 0.007 0.000 1.236 237 L HN 0.688 nan 8.230 nan 0.000 0.419 238 D N 1.822 122.295 120.400 0.121 0.000 2.449 238 D HA 0.236 4.876 4.640 0.000 0.000 0.250 238 D C -0.338 176.024 176.300 0.102 0.000 1.050 238 D CA -0.017 54.089 54.000 0.178 0.000 1.024 238 D CB 1.426 42.367 40.800 0.236 0.000 1.218 238 D HN 0.362 nan 8.370 nan 0.000 0.566 239 Q N 0.163 120.016 119.800 0.089 0.000 2.470 239 Q HA -0.172 4.168 4.340 0.000 0.000 0.294 239 Q C -0.486 175.531 176.000 0.027 0.000 1.356 239 Q CA 0.363 56.208 55.803 0.069 0.000 0.805 239 Q CB -1.840 26.947 28.738 0.082 0.000 1.157 239 Q HN 0.470 nan 8.270 nan 0.000 0.431 240 L N 2.012 123.203 121.223 -0.053 0.000 2.490 240 L HA 0.121 4.461 4.340 0.000 0.000 0.274 240 L C -1.056 175.787 176.870 -0.044 0.000 1.201 240 L CA -1.103 53.645 54.840 -0.153 0.000 0.869 240 L CB -0.200 41.559 42.059 -0.499 0.000 1.123 240 L HN 0.010 nan 8.230 nan 0.000 0.484 241 P HA 0.137 nan 4.420 nan 0.000 0.271 241 P C -0.821 176.573 177.300 0.157 0.000 1.216 241 P CA -0.175 62.966 63.100 0.068 0.000 0.771 241 P CB 1.380 33.105 31.700 0.041 0.000 0.864 242 V N 2.471 122.489 119.914 0.174 0.000 2.667 242 V HA 0.770 4.890 4.120 0.000 0.000 0.308 242 V C 0.891 177.045 176.094 0.100 0.000 1.048 242 V CA -0.193 62.221 62.300 0.191 0.000 0.928 242 V CB 1.747 33.666 31.823 0.160 0.000 1.004 242 V HN 0.898 nan 8.190 nan 0.000 0.444 243 G N 1.199 110.047 108.800 0.080 0.000 3.222 243 G HA2 0.387 4.347 3.960 0.000 0.000 0.263 243 G HA3 0.387 4.347 3.960 0.000 0.000 0.263 243 G C -0.027 174.891 174.900 0.029 0.000 1.312 243 G CA -0.365 44.765 45.100 0.049 0.000 0.934 243 G HN 0.534 nan 8.290 nan 0.000 0.577 244 Q N -0.273 119.540 119.800 0.020 0.000 2.500 244 Q HA -0.036 4.304 4.340 0.000 0.000 0.213 244 Q C 1.351 177.354 176.000 0.006 0.000 0.974 244 Q CA 0.765 56.575 55.803 0.010 0.000 0.918 244 Q CB 0.105 28.849 28.738 0.010 0.000 0.980 244 Q HN 0.339 nan 8.270 nan 0.000 0.505 245 N N -0.704 118.003 118.700 0.012 0.000 2.388 245 N HA 0.112 4.852 4.740 0.000 0.000 0.176 245 N C 0.629 176.138 175.510 -0.002 0.000 1.062 245 N CA 0.999 54.055 53.050 0.010 0.000 0.895 245 N CB 1.155 39.655 38.487 0.022 0.000 1.018 245 N HN 0.286 nan 8.380 nan 0.000 0.456 246 G N -0.046 108.755 108.800 0.001 0.000 2.443 246 G HA2 -0.217 3.743 3.960 0.000 0.000 0.209 246 G HA3 -0.217 3.743 3.960 0.000 0.000 0.209 246 G C -0.883 174.062 174.900 0.076 0.000 1.176 246 G CA -0.814 44.269 45.100 -0.029 0.000 1.074 246 G HN 0.171 nan 8.290 nan 0.000 0.577 247 Y N 0.822 121.133 120.300 0.018 0.000 2.805 247 Y HA 0.223 4.773 4.550 0.000 0.000 0.331 247 Y C 1.447 177.358 175.900 0.018 0.000 1.241 247 Y CA -0.108 58.004 58.100 0.021 0.000 1.546 247 Y CB 0.157 38.632 38.460 0.024 0.000 1.248 247 Y HN 0.281 nan 8.280 nan 0.000 0.559 248 I N 6.730 127.410 120.570 0.183 0.000 2.308 248 I HA 0.121 4.291 4.170 0.000 0.000 0.293 248 I C -0.473 175.678 176.117 0.056 0.000 1.078 248 I CA 0.270 61.624 61.300 0.091 0.000 1.292 248 I CB 0.051 38.088 38.000 0.062 0.000 1.423 248 I HN 0.366 nan 8.210 nan 0.000 0.493 249 L N 8.632 129.887 121.223 0.053 0.000 2.401 249 L HA 0.509 4.849 4.340 0.000 0.000 0.266 249 L C -2.421 174.458 176.870 0.016 0.000 0.991 249 L CA -1.878 52.978 54.840 0.028 0.000 0.818 249 L CB 2.529 44.615 42.059 0.045 0.000 1.321 249 L HN 0.343 nan 8.230 nan 0.000 0.413 250 P HA 0.166 nan 4.420 nan 0.000 0.273 250 P C 0.647 177.943 177.300 -0.008 0.000 1.428 250 P CA -0.233 62.861 63.100 -0.010 0.000 0.995 250 P CB 0.655 32.342 31.700 -0.022 0.000 1.286 251 L N 2.687 123.910 121.223 -0.001 0.000 2.131 251 L HA -0.155 4.185 4.340 0.000 0.000 0.210 251 L C 2.370 179.233 176.870 -0.011 0.000 1.092 251 L CA 1.307 56.149 54.840 0.003 0.000 0.759 251 L CB -0.522 41.543 42.059 0.009 0.000 0.903 251 L HN 0.279 nan 8.230 nan 0.000 0.435 252 I N -0.426 120.127 120.570 -0.030 0.000 2.233 252 I HA -0.232 3.938 4.170 0.000 0.000 0.243 252 I C 2.109 178.182 176.117 -0.074 0.000 1.093 252 I CA 1.006 62.274 61.300 -0.053 0.000 1.380 252 I CB -0.418 37.539 38.000 -0.070 0.000 1.067 252 I HN 0.200 nan 8.210 nan 0.000 0.413 253 D N 1.339 121.693 120.400 -0.076 0.000 2.106 253 D HA -0.176 4.464 4.640 0.000 0.000 0.191 253 D C 2.195 178.470 176.300 -0.041 0.000 0.997 253 D CA 1.474 55.422 54.000 -0.087 0.000 0.834 253 D CB -0.397 40.366 40.800 -0.062 0.000 0.956 253 D HN 0.276 nan 8.370 nan 0.000 0.448 254 L N 0.410 121.628 121.223 -0.009 0.000 2.465 254 L HA -0.017 4.323 4.340 0.000 0.000 0.224 254 L C 1.716 178.609 176.870 0.039 0.000 1.145 254 L CA 0.744 55.601 54.840 0.027 0.000 0.834 254 L CB -0.243 41.836 42.059 0.033 0.000 0.944 254 L HN 0.034 nan 8.230 nan 0.000 0.451 255 S N -3.028 112.678 115.700 0.011 0.000 2.568 255 S HA 0.151 4.621 4.470 0.000 0.000 0.232 255 S C 0.568 175.166 174.600 -0.004 0.000 0.975 255 S CA -0.535 57.674 58.200 0.015 0.000 0.949 255 S CB 0.081 63.287 63.200 0.009 0.000 0.829 255 S HN 0.112 nan 8.310 nan 0.000 0.479 256 T N 2.747 117.287 114.554 -0.023 0.000 2.855 256 T HA 0.603 4.953 4.350 0.000 0.000 0.281 256 T C -0.608 174.087 174.700 -0.009 0.000 1.007 256 T CA -0.615 61.455 62.100 -0.050 0.000 1.009 256 T CB 1.405 70.177 68.868 -0.160 0.000 0.983 256 T HN 0.240 nan 8.240 nan 0.000 0.455 257 L N 2.942 124.159 121.223 -0.010 0.000 2.295 257 L HA 0.506 4.846 4.340 0.000 0.000 0.285 257 L C -1.031 175.922 176.870 0.138 0.000 1.035 257 L CA -1.130 53.684 54.840 -0.043 0.000 0.806 257 L CB 0.880 42.795 42.059 -0.240 0.000 1.214 257 L HN 0.628 nan 8.230 nan 0.000 0.426 258 Y N 4.069 124.419 120.300 0.084 0.000 2.388 258 Y HA 0.488 5.038 4.550 0.000 0.000 0.328 258 Y C -0.933 174.923 175.900 -0.074 0.000 0.963 258 Y CA -1.138 57.065 58.100 0.172 0.000 1.240 258 Y CB 0.650 39.347 38.460 0.394 0.000 1.118 258 Y HN 0.530 nan 8.280 nan 0.000 0.484 259 N N 5.849 124.106 118.700 -0.740 0.000 2.312 259 N HA 0.573 5.313 4.740 0.000 0.000 0.296 259 N C -1.521 173.473 175.510 -0.860 0.000 1.193 259 N CA -0.660 51.894 53.050 -0.826 0.000 0.773 259 N CB 2.369 40.364 38.487 -0.821 0.000 1.435 259 N HN 0.567 nan 8.380 nan 0.000 0.484 260 L N 0.490 121.418 121.223 -0.493 0.000 2.346 260 L HA 0.585 4.925 4.340 0.000 0.000 0.276 260 L C 0.016 176.881 176.870 -0.008 0.000 1.006 260 L CA -0.545 54.181 54.840 -0.190 0.000 0.817 260 L CB 1.713 43.647 42.059 -0.209 0.000 1.272 260 L HN 0.380 nan 8.230 nan 0.000 0.421 261 E N 2.076 122.407 120.200 0.220 0.000 2.390 261 E HA 0.341 4.691 4.350 0.000 0.000 0.277 261 E C -1.509 175.190 176.600 0.165 0.000 0.939 261 E CA -0.819 55.711 56.400 0.217 0.000 0.769 261 E CB 3.090 33.002 29.700 0.353 0.000 1.251 261 E HN 0.670 nan 8.360 nan 0.000 0.450 262 N N -0.002 118.730 118.700 0.053 0.000 2.453 262 N HA 0.566 5.306 4.740 0.000 0.000 0.290 262 N C -1.085 174.463 175.510 0.062 0.000 1.250 262 N CA -0.607 52.403 53.050 -0.067 0.000 0.815 262 N CB 1.856 40.205 38.487 -0.231 0.000 1.381 262 N HN 0.472 nan 8.380 nan 0.000 0.510 263 S N -1.972 113.765 115.700 0.061 0.000 2.615 263 S HA 0.864 5.334 4.470 0.000 0.000 0.269 263 S C -1.655 173.011 174.600 0.110 0.000 1.161 263 S CA -0.899 57.370 58.200 0.114 0.000 0.817 263 S CB 1.099 64.408 63.200 0.182 0.000 1.131 263 S HN 1.092 nan 8.310 nan 0.000 0.467 264 A N 0.860 123.753 122.820 0.122 0.000 2.414 264 A HA 0.840 5.160 4.320 0.000 0.000 0.306 264 A C -1.162 176.509 177.584 0.145 0.000 1.054 264 A CA -0.683 51.438 52.037 0.139 0.000 0.724 264 A CB 1.609 20.691 19.000 0.136 0.000 1.267 264 A HN 0.689 nan 8.150 nan 0.000 0.418 265 Q N 0.098 120.009 119.800 0.184 0.000 2.372 265 Q HA 0.725 5.065 4.340 0.000 0.000 0.273 265 Q C -0.701 175.468 176.000 0.282 0.000 1.078 265 Q CA -0.598 55.361 55.803 0.260 0.000 0.806 265 Q CB 2.518 31.457 28.738 0.335 0.000 1.332 265 Q HN 1.084 nan 8.270 nan 0.000 0.435 266 A N -0.430 122.562 122.820 0.286 0.000 2.486 266 A HA 0.909 5.229 4.320 0.000 0.000 0.289 266 A C 0.213 177.914 177.584 0.195 0.000 1.176 266 A CA -0.137 51.969 52.037 0.116 0.000 0.757 266 A CB 1.611 20.650 19.000 0.065 0.000 1.337 266 A HN 1.004 nan 8.150 nan 0.000 0.423 267 G N -0.916 107.883 108.800 -0.001 0.000 2.155 267 G HA2 0.014 3.974 3.960 0.000 0.000 0.135 267 G HA3 0.014 3.974 3.960 0.000 0.000 0.135 267 G C -0.400 174.483 174.900 -0.028 0.000 1.023 267 G CA -0.081 45.077 45.100 0.098 0.000 0.688 267 G HN 0.778 nan 8.290 nan 0.000 0.499 268 L N 1.386 122.369 121.223 -0.401 0.000 2.397 268 L HA 0.683 5.023 4.340 0.000 0.000 0.271 268 L C 0.584 177.358 176.870 -0.161 0.000 1.148 268 L CA 0.296 54.863 54.840 -0.454 0.000 0.825 268 L CB 1.445 43.111 42.059 -0.656 0.000 1.117 268 L HN 0.162 nan 8.230 nan 0.000 0.456 269 T N 2.414 116.909 114.554 -0.097 0.000 2.916 269 T HA 0.373 4.723 4.350 0.000 0.000 0.298 269 T C -2.636 172.031 174.700 -0.055 0.000 1.031 269 T CA -1.391 60.679 62.100 -0.050 0.000 0.993 269 T CB 1.920 70.780 68.868 -0.012 0.000 1.045 269 T HN 0.214 nan 8.240 nan 0.000 0.454 270 P HA 0.055 nan 4.420 nan 0.000 0.261 270 P C 0.364 177.636 177.300 -0.045 0.000 1.173 270 P CA 0.436 63.511 63.100 -0.042 0.000 0.760 270 P CB 0.147 31.832 31.700 -0.025 0.000 0.783 271 N N -0.908 117.751 118.700 -0.067 0.000 2.753 271 N HA -0.144 4.596 4.740 0.000 0.000 0.251 271 N C -0.606 174.871 175.510 -0.055 0.000 1.097 271 N CA 0.756 53.769 53.050 -0.063 0.000 0.786 271 N CB -1.651 36.821 38.487 -0.025 0.000 1.137 271 N HN 0.186 nan 8.380 nan 0.000 0.566 272 V N 0.923 120.800 119.914 -0.062 0.000 2.555 272 V HA 0.232 4.352 4.120 0.000 0.000 0.302 272 V C 0.094 176.161 176.094 -0.045 0.000 1.038 272 V CA -0.848 61.434 62.300 -0.030 0.000 0.887 272 V CB 2.157 33.980 31.823 -0.000 0.000 0.991 272 V HN -0.053 nan 8.190 nan 0.000 0.434 273 D N 3.318 123.702 120.400 -0.025 0.000 2.434 273 D HA 0.124 4.764 4.640 0.000 0.000 0.252 273 D C -0.571 175.747 176.300 0.030 0.000 1.185 273 D CA 0.498 54.480 54.000 -0.031 0.000 0.886 273 D CB 0.412 41.218 40.800 0.010 0.000 1.148 273 D HN 0.342 nan 8.370 nan 0.000 0.483 274 F N 3.601 123.459 119.950 -0.153 0.000 2.385 274 F HA 0.326 4.853 4.527 0.000 0.000 0.360 274 F C -0.721 175.024 175.800 -0.092 0.000 1.122 274 F CA -0.806 57.121 58.000 -0.122 0.000 1.090 274 F CB 0.809 39.709 39.000 -0.168 0.000 1.150 274 F HN -0.001 nan 8.300 nan 0.000 0.472 275 V N 6.964 126.610 119.914 -0.447 0.000 2.384 275 V HA 0.395 4.515 4.120 0.000 0.000 0.287 275 V C -0.568 175.276 176.094 -0.418 0.000 1.020 275 V CA -0.892 61.219 62.300 -0.315 0.000 0.850 275 V CB 1.420 33.137 31.823 -0.177 0.000 0.987 275 V HN 0.492 nan 8.190 nan 0.000 0.436 276 V N 5.468 125.234 119.914 -0.247 0.000 2.328 276 V HA 0.317 4.437 4.120 0.000 0.000 0.278 276 V C 0.227 176.187 176.094 -0.223 0.000 1.021 276 V CA -0.590 61.577 62.300 -0.222 0.000 0.838 276 V CB 1.082 32.840 31.823 -0.109 0.000 0.999 276 V HN 0.925 nan 8.190 nan 0.000 0.447 277 Q N 3.211 122.891 119.800 -0.200 0.000 2.352 277 Q HA 0.346 4.686 4.340 0.000 0.000 0.260 277 Q C -1.145 174.610 176.000 -0.408 0.000 0.976 277 Q CA -0.025 55.648 55.803 -0.217 0.000 0.881 277 Q CB 0.985 29.653 28.738 -0.117 0.000 1.235 277 Q HN 0.655 nan 8.270 nan 0.000 0.419 278 Y N 0.197 120.245 120.300 -0.422 0.000 2.320 278 Y HA 0.405 4.955 4.550 0.000 0.000 0.324 278 Y C 0.479 175.938 175.900 -0.736 0.000 1.190 278 Y CA -0.568 57.150 58.100 -0.636 0.000 1.215 278 Y CB 1.083 39.130 38.460 -0.687 0.000 1.221 278 Y HN 0.669 nan 8.280 nan 0.000 0.486 279 A N 2.401 124.950 122.820 -0.451 0.000 2.272 279 A HA 0.401 4.721 4.320 0.000 0.000 0.275 279 A C -0.259 177.123 177.584 -0.337 0.000 1.096 279 A CA -0.728 50.876 52.037 -0.722 0.000 0.822 279 A CB 0.059 18.822 19.000 -0.394 0.000 1.088 279 A HN 0.876 nan 8.150 nan 0.000 0.495 280 N N -1.434 117.101 118.700 -0.275 0.000 2.447 280 N HA 0.481 5.221 4.740 0.000 0.000 0.271 280 N C 0.202 175.608 175.510 -0.173 0.000 1.226 280 N CA -0.022 52.916 53.050 -0.186 0.000 0.980 280 N CB 1.039 39.449 38.487 -0.129 0.000 1.206 280 N HN 1.418 nan 8.380 nan 0.000 0.558 281 L N -3.361 117.809 121.223 -0.088 0.000 3.121 281 L HA -0.220 4.120 4.340 0.000 0.000 0.404 281 L C -1.049 176.102 176.870 0.468 0.000 0.695 281 L CA 1.596 56.542 54.840 0.177 0.000 3.096 281 L CB -1.765 40.340 42.059 0.076 0.000 0.683 281 L HN 0.745 nan 8.230 nan 0.000 0.743 282 Y N 1.909 122.222 120.300 0.021 0.000 2.309 282 Y HA 0.481 5.031 4.550 0.000 0.000 0.327 282 Y C 0.802 176.707 175.900 0.008 0.000 1.172 282 Y CA -0.921 57.053 58.100 -0.210 0.000 1.280 282 Y CB 0.503 38.363 38.460 -1.001 0.000 1.234 282 Y HN 0.070 nan 8.280 nan 0.000 0.512 283 R N 3.860 124.453 120.500 0.157 0.000 2.280 283 R HA 0.201 4.541 4.340 0.000 0.000 0.326 283 R C -1.696 174.666 176.300 0.103 0.000 1.080 283 R CA -0.644 55.547 56.100 0.151 0.000 1.002 283 R CB 0.275 30.598 30.300 0.038 0.000 1.136 283 R HN 0.578 nan 8.270 nan 0.000 0.509 284 Y N 2.965 123.366 120.300 0.170 0.000 2.531 284 Y HA 0.034 4.584 4.550 0.000 0.000 0.347 284 Y C 1.562 177.518 175.900 0.093 0.000 1.024 284 Y CA -0.189 58.025 58.100 0.188 0.000 1.306 284 Y CB 0.609 39.190 38.460 0.202 0.000 1.149 284 Y HN 0.440 nan 8.280 nan 0.000 0.527 285 L N 1.910 123.247 121.223 0.189 0.000 2.162 285 L HA 0.027 4.367 4.340 0.000 0.000 0.205 285 L C 0.770 177.744 176.870 0.173 0.000 1.086 285 L CA 0.628 55.520 54.840 0.086 0.000 0.778 285 L CB -0.128 41.897 42.059 -0.055 0.000 0.928 285 L HN 0.623 nan 8.230 nan 0.000 0.446 286 S N -1.964 113.900 115.700 0.273 0.000 2.570 286 S HA 0.601 5.071 4.470 0.000 0.000 0.270 286 S C -0.614 174.168 174.600 0.305 0.000 1.149 286 S CA -0.684 57.649 58.200 0.222 0.000 0.837 286 S CB 2.380 65.763 63.200 0.305 0.000 1.124 286 S HN -0.070 nan 8.310 nan 0.000 0.465 287 T N 1.986 116.631 114.554 0.151 0.000 2.886 287 T HA 0.612 4.962 4.350 0.000 0.000 0.292 287 T C -0.932 173.736 174.700 -0.054 0.000 1.012 287 T CA -0.421 61.716 62.100 0.062 0.000 0.982 287 T CB 0.883 69.827 68.868 0.127 0.000 1.018 287 T HN 0.660 nan 8.240 nan 0.000 0.451 288 I N 2.275 122.745 120.570 -0.167 0.000 2.465 288 I HA 0.709 4.879 4.170 0.000 0.000 0.291 288 I C -0.378 175.595 176.117 -0.239 0.000 1.014 288 I CA -0.979 60.278 61.300 -0.071 0.000 1.093 288 I CB 1.750 39.812 38.000 0.103 0.000 1.267 288 I HN 0.727 nan 8.210 nan 0.000 0.431 289 A N 6.371 129.113 122.820 -0.130 0.000 2.335 289 A HA 0.745 5.065 4.320 0.000 0.000 0.304 289 A C -1.097 176.591 177.584 0.174 0.000 1.118 289 A CA -0.472 51.505 52.037 -0.099 0.000 0.757 289 A CB 1.377 20.208 19.000 -0.281 0.000 1.188 289 A HN 0.394 nan 8.150 nan 0.000 0.460 290 V N 3.311 123.356 119.914 0.218 0.000 2.370 290 V HA 0.317 4.437 4.120 0.000 0.000 0.283 290 V C -0.659 175.652 176.094 0.362 0.000 1.023 290 V CA -0.389 62.086 62.300 0.292 0.000 0.857 290 V CB 1.208 33.170 31.823 0.232 0.000 0.985 290 V HN 0.778 nan 8.190 nan 0.000 0.443 291 F N 5.322 125.390 119.950 0.196 0.000 2.406 291 F HA 0.368 4.895 4.527 0.000 0.000 0.358 291 F C 0.438 176.141 175.800 -0.161 0.000 1.161 291 F CA -1.851 56.176 58.000 0.046 0.000 1.185 291 F CB 0.180 39.226 39.000 0.076 0.000 1.421 291 F HN 0.606 nan 8.300 nan 0.000 0.576 292 D N 4.142 124.541 120.400 -0.001 0.000 2.435 292 D HA -0.026 4.614 4.640 0.000 0.000 0.230 292 D C -0.067 175.908 176.300 -0.542 0.000 1.215 292 D CA 0.089 53.772 54.000 -0.528 0.000 0.947 292 D CB -0.310 40.429 40.800 -0.101 0.000 1.048 292 D HN 0.257 nan 8.370 nan 0.000 0.512 293 N N 2.865 120.991 118.700 -0.957 0.000 3.178 293 N HA 0.198 4.938 4.740 0.000 0.000 0.300 293 N C 0.739 175.954 175.510 -0.492 0.000 1.242 293 N CA 0.453 52.994 53.050 -0.848 0.000 1.192 293 N CB -0.464 37.327 38.487 -1.160 0.000 1.463 293 N HN 0.617 nan 8.380 nan 0.000 0.539 294 G N 0.786 109.394 108.800 -0.320 0.000 2.295 294 G HA2 -0.209 3.751 3.960 0.000 0.000 0.287 294 G HA3 -0.209 3.751 3.960 0.000 0.000 0.287 294 G C 0.965 175.741 174.900 -0.207 0.000 1.055 294 G CA 0.513 45.491 45.100 -0.203 0.000 0.922 294 G HN 1.084 nan 8.290 nan 0.000 0.503 295 G N -2.335 106.299 108.800 -0.277 0.000 2.195 295 G HA2 -0.054 3.906 3.960 0.000 0.000 0.246 295 G HA3 -0.054 3.906 3.960 0.000 0.000 0.246 295 G C 0.462 175.239 174.900 -0.204 0.000 0.984 295 G CA 0.682 45.688 45.100 -0.157 0.000 0.633 295 G HN 1.750 nan 8.290 nan 0.000 0.525 296 S N 0.117 115.565 115.700 -0.420 0.000 2.489 296 S HA 0.769 5.239 4.470 0.000 0.000 0.291 296 S C -0.820 173.388 174.600 -0.654 0.000 1.151 296 S CA -0.333 57.668 58.200 -0.332 0.000 1.082 296 S CB 0.927 63.967 63.200 -0.267 0.000 1.019 296 S HN 0.306 nan 8.310 nan 0.000 0.492 297 F N 2.918 122.766 119.950 -0.170 0.000 2.445 297 F HA 0.441 4.968 4.527 0.000 0.000 0.348 297 F C 0.466 176.206 175.800 -0.100 0.000 1.125 297 F CA -0.852 57.056 58.000 -0.153 0.000 0.983 297 F CB 1.175 40.086 39.000 -0.147 0.000 1.198 297 F HN 0.391 nan 8.300 nan 0.000 0.436 298 N N 1.426 120.125 118.700 -0.001 0.000 2.430 298 N HA 0.513 5.253 4.740 0.000 0.000 0.298 298 N C -0.489 175.089 175.510 0.114 0.000 1.130 298 N CA -0.707 52.364 53.050 0.034 0.000 0.894 298 N CB 2.198 40.670 38.487 -0.025 0.000 1.209 298 N HN 0.563 nan 8.380 nan 0.000 0.503 299 A N 0.524 123.407 122.820 0.105 0.000 3.037 299 A HA 0.469 4.789 4.320 0.000 0.000 0.272 299 A C 1.330 179.024 177.584 0.183 0.000 1.723 299 A CA 0.279 52.397 52.037 0.134 0.000 1.413 299 A CB -1.395 17.662 19.000 0.096 0.000 1.112 299 A HN 0.906 nan 8.150 nan 0.000 0.606 300 G N 1.129 110.102 108.800 0.288 0.000 2.257 300 G HA2 -0.418 3.542 3.960 0.000 0.000 0.267 300 G HA3 -0.418 3.542 3.960 0.000 0.000 0.267 300 G C 1.276 176.264 174.900 0.146 0.000 0.984 300 G CA 1.611 46.873 45.100 0.270 0.000 0.626 300 G HN 1.495 nan 8.290 nan 0.000 0.540 301 T N -0.751 113.870 114.554 0.111 0.000 3.007 301 T HA 0.058 4.408 4.350 0.000 0.000 0.270 301 T C 1.510 176.242 174.700 0.052 0.000 1.107 301 T CA 1.796 63.937 62.100 0.067 0.000 1.118 301 T CB -0.196 68.700 68.868 0.046 0.000 0.889 301 T HN 0.604 nan 8.240 nan 0.000 0.506 302 D N 0.415 120.857 120.400 0.070 0.000 2.368 302 D HA 0.227 4.867 4.640 0.000 0.000 0.218 302 D C 0.220 176.604 176.300 0.140 0.000 1.112 302 D CA -0.465 53.584 54.000 0.082 0.000 0.834 302 D CB -0.275 40.535 40.800 0.016 0.000 0.953 302 D HN 0.471 nan 8.370 nan 0.000 0.505 303 I N 0.424 121.033 120.570 0.066 0.000 2.545 303 I HA 0.222 4.392 4.170 0.000 0.000 0.292 303 I C 0.644 176.712 176.117 -0.081 0.000 1.040 303 I CA -0.882 60.384 61.300 -0.056 0.000 1.068 303 I CB 2.123 40.025 38.000 -0.164 0.000 1.251 303 I HN -0.271 nan 8.210 nan 0.000 0.424 304 N N 3.679 122.283 118.700 -0.160 0.000 2.197 304 N HA 0.014 4.754 4.740 0.000 0.000 0.184 304 N C -0.593 174.923 175.510 0.009 0.000 1.030 304 N CA 1.368 54.367 53.050 -0.085 0.000 0.851 304 N CB 0.289 38.683 38.487 -0.154 0.000 1.003 304 N HN 0.633 nan 8.380 nan 0.000 0.430 305 Y N -1.936 118.283 120.300 -0.134 0.000 2.713 305 Y HA 0.630 5.180 4.550 0.000 0.000 0.335 305 Y C -1.782 173.937 175.900 -0.302 0.000 1.222 305 Y CA -1.427 56.575 58.100 -0.163 0.000 1.061 305 Y CB 0.476 38.884 38.460 -0.087 0.000 1.314 305 Y HN -0.277 nan 8.280 nan 0.000 0.453 306 L N 1.687 122.827 121.223 -0.139 0.000 2.333 306 L HA 0.929 5.269 4.340 0.000 0.000 0.263 306 L C -0.097 176.632 176.870 -0.234 0.000 1.014 306 L CA -0.541 53.971 54.840 -0.546 0.000 0.820 306 L CB 2.207 43.430 42.059 -1.394 0.000 1.352 306 L HN 0.902 nan 8.230 nan 0.000 0.421 307 S N -0.178 115.300 115.700 -0.371 0.000 2.636 307 S HA 0.575 5.045 4.470 0.000 0.000 0.266 307 S C -2.102 172.392 174.600 -0.177 0.000 1.147 307 S CA -0.629 57.550 58.200 -0.034 0.000 0.815 307 S CB 1.537 64.754 63.200 0.029 0.000 1.119 307 S HN 0.576 nan 8.310 nan 0.000 0.470 308 Q N 1.132 120.941 119.800 0.016 0.000 2.321 308 Q HA 0.531 4.871 4.340 0.000 0.000 0.270 308 Q C -1.067 174.957 176.000 0.041 0.000 1.032 308 Q CA -0.581 55.255 55.803 0.056 0.000 0.784 308 Q CB 2.333 31.152 28.738 0.135 0.000 1.264 308 Q HN 0.546 nan 8.270 nan 0.000 0.448 309 R N 1.240 121.770 120.500 0.049 0.000 2.575 309 R HA 0.499 4.839 4.340 0.000 0.000 0.293 309 R C -1.247 175.081 176.300 0.046 0.000 0.983 309 R CA -0.298 55.825 56.100 0.039 0.000 0.887 309 R CB 1.607 31.923 30.300 0.026 0.000 1.184 309 R HN 0.694 nan 8.270 nan 0.000 0.445 310 T N 1.098 115.683 114.554 0.051 0.000 2.779 310 T HA 0.563 4.913 4.350 0.000 0.000 0.280 310 T C 0.207 174.964 174.700 0.095 0.000 0.987 310 T CA -0.732 61.408 62.100 0.068 0.000 0.966 310 T CB 1.646 70.561 68.868 0.079 0.000 0.933 310 T HN 0.674 nan 8.240 nan 0.000 0.442 311 A N 4.026 126.887 122.820 0.069 0.000 2.553 311 A HA 0.444 4.764 4.320 0.000 0.000 0.258 311 A C 1.060 178.684 177.584 0.066 0.000 1.069 311 A CA -0.004 52.064 52.037 0.051 0.000 0.767 311 A CB -1.016 18.001 19.000 0.029 0.000 0.997 311 A HN 1.053 nan 8.150 nan 0.000 0.512 312 N N 0.625 119.349 118.700 0.040 0.000 2.363 312 N HA -0.207 4.533 4.740 0.000 0.000 0.202 312 N C 0.637 176.087 175.510 -0.099 0.000 1.661 312 N CA 1.833 54.849 53.050 -0.057 0.000 3.433 312 N CB -1.380 37.046 38.487 -0.103 0.000 1.416 312 N HN 0.466 nan 8.380 nan 0.000 1.054 313 F N 1.554 121.497 119.950 -0.011 0.000 2.128 313 F HA 0.220 4.747 4.527 0.000 0.000 0.295 313 F C 1.756 177.548 175.800 -0.015 0.000 1.100 313 F CA 1.939 59.932 58.000 -0.012 0.000 1.260 313 F CB -0.300 38.693 39.000 -0.012 0.000 1.009 313 F HN 0.262 nan 8.300 nan 0.000 0.476 314 S N -0.737 115.052 115.700 0.148 0.000 3.914 314 S HA -0.205 4.265 4.470 0.000 0.000 0.638 314 S C -0.967 173.682 174.600 0.081 0.000 1.812 314 S CA -0.446 57.803 58.200 0.082 0.000 1.988 314 S CB -1.533 61.698 63.200 0.052 0.000 0.329 314 S HN 0.336 nan 8.310 nan 0.000 1.785 315 D N 1.436 121.858 120.400 0.037 0.000 2.506 315 D HA 0.325 4.965 4.640 0.000 0.000 0.234 315 D C 1.495 177.807 176.300 0.019 0.000 1.143 315 D CA 0.933 54.945 54.000 0.020 0.000 0.871 315 D CB 0.465 41.257 40.800 -0.012 0.000 1.190 315 D HN 0.706 nan 8.370 nan 0.000 0.459 316 T N -1.051 113.506 114.554 0.005 0.000 3.044 316 T HA 0.041 4.391 4.350 0.000 0.000 0.250 316 T C 0.717 175.406 174.700 -0.018 0.000 1.081 316 T CA -0.392 61.693 62.100 -0.026 0.000 1.040 316 T CB -0.024 68.808 68.868 -0.061 0.000 0.962 316 T HN 0.625 nan 8.240 nan 0.000 0.506 317 R N 0.277 120.786 120.500 0.014 0.000 2.747 317 R HA 0.303 4.643 4.340 0.000 0.000 0.200 317 R C -0.948 175.422 176.300 0.118 0.000 1.438 317 R CA -0.652 55.470 56.100 0.036 0.000 1.334 317 R CB -0.341 29.953 30.300 -0.010 0.000 1.523 317 R HN 0.084 nan 8.270 nan 0.000 0.741 318 K N 2.998 123.425 120.400 0.044 0.000 2.310 318 K HA 0.323 4.643 4.320 0.000 0.000 0.290 318 K C -0.965 175.659 176.600 0.039 0.000 1.077 318 K CA -0.174 56.115 56.287 0.003 0.000 0.922 318 K CB 0.521 32.914 32.500 -0.178 0.000 1.057 318 K HN 0.452 nan 8.250 nan 0.000 0.479 319 L N 3.323 124.656 121.223 0.183 0.000 2.371 319 L HA 0.340 4.680 4.340 0.000 0.000 0.262 319 L C -0.422 176.582 176.870 0.223 0.000 1.006 319 L CA -1.368 53.599 54.840 0.211 0.000 0.818 319 L CB 2.050 44.307 42.059 0.330 0.000 1.354 319 L HN 0.745 nan 8.230 nan 0.000 0.415 320 D N 0.513 121.017 120.400 0.173 0.000 2.368 320 D HA 0.136 4.776 4.640 0.000 0.000 0.240 320 D C -2.112 174.301 176.300 0.189 0.000 1.169 320 D CA -1.151 52.944 54.000 0.159 0.000 0.906 320 D CB 0.619 41.492 40.800 0.122 0.000 1.187 320 D HN 0.194 nan 8.370 nan 0.000 0.435 321 P HA -0.200 nan 4.420 nan 0.000 0.216 321 P C 1.003 178.475 177.300 0.286 0.000 1.153 321 P CA 1.535 64.739 63.100 0.174 0.000 0.858 321 P CB 0.110 31.881 31.700 0.118 0.000 0.789 322 K N -1.201 119.328 120.400 0.215 0.000 2.097 322 K HA -0.054 4.266 4.320 0.000 0.000 0.205 322 K C 1.952 178.677 176.600 0.207 0.000 1.050 322 K CA 1.601 58.008 56.287 0.200 0.000 0.938 322 K CB -0.701 31.882 32.500 0.138 0.000 0.718 322 K HN 0.157 nan 8.250 nan 0.000 0.442 323 T N 0.516 115.190 114.554 0.199 0.000 2.904 323 T HA -0.149 4.201 4.350 0.000 0.000 0.267 323 T C 1.177 176.010 174.700 0.221 0.000 1.059 323 T CA 0.642 62.844 62.100 0.171 0.000 1.137 323 T CB -0.132 68.818 68.868 0.135 0.000 0.879 323 T HN 0.430 nan 8.240 nan 0.000 0.467 324 W N 2.152 123.522 121.300 0.116 0.000 2.381 324 W HA -0.063 4.597 4.660 0.000 0.000 0.301 324 W C 2.444 179.080 176.519 0.195 0.000 1.205 324 W CA 1.220 58.654 57.345 0.148 0.000 1.285 324 W CB -0.562 28.994 29.460 0.160 0.000 1.133 324 W HN 0.288 nan 8.180 nan 0.000 0.521 325 A N 0.881 123.994 122.820 0.488 0.000 1.972 325 A HA -0.057 4.263 4.320 0.000 0.000 0.219 325 A C 2.177 179.881 177.584 0.199 0.000 1.169 325 A CA 2.464 54.721 52.037 0.367 0.000 0.635 325 A CB -1.194 17.997 19.000 0.317 0.000 0.810 325 A HN 0.287 nan 8.150 nan 0.000 0.446 326 A N -0.735 122.176 122.820 0.151 0.000 1.902 326 A HA -0.195 4.125 4.320 0.000 0.000 0.217 326 A C 2.094 179.708 177.584 0.050 0.000 1.181 326 A CA 1.691 53.779 52.037 0.086 0.000 0.623 326 A CB -0.462 18.581 19.000 0.072 0.000 0.818 326 A HN 0.509 nan 8.150 nan 0.000 0.443 327 Q N -0.439 119.367 119.800 0.011 0.000 2.124 327 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 327 Q C 2.114 178.128 176.000 0.023 0.000 0.977 327 Q CA 2.013 57.791 55.803 -0.041 0.000 0.850 327 Q CB -1.326 27.302 28.738 -0.184 0.000 0.901 327 Q HN 0.637 nan 8.270 nan 0.000 0.429 328 T N 1.241 115.846 114.554 0.085 0.000 2.821 328 T HA -0.073 4.277 4.350 0.000 0.000 0.267 328 T C 1.818 176.579 174.700 0.102 0.000 1.046 328 T CA 0.818 63.042 62.100 0.207 0.000 1.139 328 T CB -0.062 69.025 68.868 0.364 0.000 0.871 328 T HN 0.268 nan 8.240 nan 0.000 0.454 329 R N 0.727 121.266 120.500 0.066 0.000 2.159 329 R HA 0.016 4.356 4.340 0.000 0.000 0.237 329 R C 2.444 178.746 176.300 0.003 0.000 1.131 329 R CA 0.794 56.903 56.100 0.015 0.000 0.982 329 R CB -0.083 30.231 30.300 0.023 0.000 0.868 329 R HN 0.242 nan 8.270 nan 0.000 0.453 330 R N 0.152 120.664 120.500 0.020 0.000 2.235 330 R HA 0.016 4.356 4.340 0.000 0.000 0.213 330 R C 1.851 178.162 176.300 0.019 0.000 1.059 330 R CA 0.694 56.802 56.100 0.014 0.000 0.997 330 R CB 0.031 30.340 30.300 0.015 0.000 0.884 330 R HN 0.169 nan 8.270 nan 0.000 0.462 331 R N 0.455 120.979 120.500 0.041 0.000 2.146 331 R HA 0.152 4.492 4.340 0.000 0.000 0.206 331 R C 2.029 178.310 176.300 -0.031 0.000 1.049 331 R CA 0.773 56.905 56.100 0.052 0.000 1.029 331 R CB 0.028 30.438 30.300 0.183 0.000 0.949 331 R HN 0.314 nan 8.270 nan 0.000 0.471 332 I N -3.938 116.573 120.570 -0.098 0.000 4.050 332 I HA 0.479 4.649 4.170 0.000 0.000 0.327 332 I C 0.479 176.500 176.117 -0.161 0.000 1.473 332 I CA 0.092 61.279 61.300 -0.188 0.000 1.124 332 I CB 0.890 38.645 38.000 -0.408 0.000 1.129 332 I HN -0.036 nan 8.210 nan 0.000 0.428 333 A N 0.253 123.013 122.820 -0.101 0.000 2.861 333 A HA -0.215 4.105 4.320 0.000 0.000 0.261 333 A C 0.642 178.175 177.584 -0.085 0.000 1.351 333 A CA 1.686 53.676 52.037 -0.078 0.000 0.904 333 A CB -2.304 16.653 19.000 -0.072 0.000 1.076 333 A HN 0.817 nan 8.150 nan 0.000 0.729 334 T N -1.872 112.612 114.554 -0.115 0.000 2.654 334 T HA 0.493 4.843 4.350 0.000 0.000 0.303 334 T C -2.142 172.478 174.700 -0.134 0.000 1.656 334 T CA 0.132 62.168 62.100 -0.107 0.000 0.971 334 T CB 0.922 69.718 68.868 -0.120 0.000 1.811 334 T HN 0.284 nan 8.240 nan 0.000 0.483 335 D N 0.613 120.953 120.400 -0.099 0.000 2.181 335 D HA 0.517 5.157 4.640 0.000 0.000 0.248 335 D C -0.251 175.965 176.300 -0.141 0.000 1.020 335 D CA -0.111 53.853 54.000 -0.059 0.000 0.891 335 D CB 0.809 41.622 40.800 0.022 0.000 1.187 335 D HN 0.330 nan 8.370 nan 0.000 0.443 336 F N 0.634 120.516 119.950 -0.114 0.000 2.399 336 F HA 0.219 4.746 4.527 0.000 0.000 0.313 336 F C -1.331 174.360 175.800 -0.181 0.000 1.202 336 F CA -1.260 56.595 58.000 -0.242 0.000 1.192 336 F CB 0.038 38.790 39.000 -0.413 0.000 1.256 336 F HN 0.079 nan 8.300 nan 0.000 0.558 337 P HA -0.004 nan 4.420 nan 0.000 0.270 337 P C -1.197 176.128 177.300 0.042 0.000 1.227 337 P CA -0.269 62.887 63.100 0.093 0.000 0.788 337 P CB 0.327 32.176 31.700 0.249 0.000 0.926 338 K N 1.100 121.535 120.400 0.057 0.000 2.530 338 K HA 0.142 4.462 4.320 0.000 0.000 0.280 338 K C 1.283 177.940 176.600 0.095 0.000 1.004 338 K CA 1.236 57.558 56.287 0.058 0.000 1.071 338 K CB -0.732 31.823 32.500 0.092 0.000 0.876 338 K HN 0.857 nan 8.250 nan 0.000 0.487 339 G N 1.175 109.980 108.800 0.009 0.000 2.179 339 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 339 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 339 G C 0.019 174.864 174.900 -0.092 0.000 0.977 339 G CA 0.040 45.209 45.100 0.115 0.000 0.641 339 G HN 0.428 nan 8.290 nan 0.000 0.533 340 V N 1.039 120.731 119.914 -0.370 0.000 2.370 340 V HA 0.644 4.764 4.120 0.000 0.000 0.279 340 V C -0.300 175.422 176.094 -0.621 0.000 1.029 340 V CA -0.765 61.322 62.300 -0.356 0.000 0.870 340 V CB 0.819 32.411 31.823 -0.385 0.000 0.984 340 V HN 0.253 nan 8.190 nan 0.000 0.451 341 Y N 4.263 124.606 120.300 0.072 0.000 2.376 341 Y HA 0.603 5.153 4.550 0.000 0.000 0.340 341 Y C -0.485 175.599 175.900 0.307 0.000 0.965 341 Y CA -0.772 57.473 58.100 0.243 0.000 1.078 341 Y CB 1.747 40.293 38.460 0.142 0.000 1.193 341 Y HN 0.639 nan 8.280 nan 0.000 0.452 342 Y N 2.435 123.024 120.300 0.481 0.000 2.468 342 Y HA 0.682 5.232 4.550 0.000 0.000 0.342 342 Y C -1.127 175.055 175.900 0.470 0.000 1.021 342 Y CA -1.795 56.488 58.100 0.306 0.000 1.079 342 Y CB 1.701 40.257 38.460 0.160 0.000 1.226 342 Y HN 0.798 nan 8.280 nan 0.000 0.460 343 C N 6.541 125.553 119.300 -0.480 0.000 2.505 343 C HA 0.365 4.825 4.460 0.000 0.000 0.342 343 C C -1.391 173.182 174.990 -0.694 0.000 1.121 343 C CA -0.701 58.093 59.018 -0.375 0.000 1.306 343 C CB -0.023 27.885 27.740 0.281 0.000 1.897 343 C HN 0.887 nan 8.230 nan 0.000 0.446 344 D N 3.973 124.052 120.400 -0.535 0.000 2.274 344 D HA 0.323 4.963 4.640 0.000 0.000 0.239 344 D C 0.035 176.285 176.300 -0.083 0.000 1.104 344 D CA 0.237 54.099 54.000 -0.230 0.000 0.840 344 D CB 0.791 41.596 40.800 0.007 0.000 1.100 344 D HN 0.709 nan 8.370 nan 0.000 0.477 345 N N 3.442 122.134 118.700 -0.012 0.000 2.451 345 N HA 0.101 4.841 4.740 0.000 0.000 0.271 345 N C 1.082 176.606 175.510 0.023 0.000 1.410 345 N CA -0.159 52.893 53.050 0.004 0.000 0.884 345 N CB 0.712 39.209 38.487 0.016 0.000 1.332 345 N HN 0.357 nan 8.380 nan 0.000 0.498 346 R N 0.474 120.999 120.500 0.041 0.000 2.081 346 R HA -0.042 4.298 4.340 0.000 0.000 0.235 346 R C 0.772 177.079 176.300 0.012 0.000 1.131 346 R CA 1.142 57.265 56.100 0.039 0.000 0.960 346 R CB 0.102 30.462 30.300 0.101 0.000 0.856 346 R HN 0.116 nan 8.270 nan 0.000 0.436 347 D N 0.382 120.791 120.400 0.015 0.000 2.224 347 D HA -0.039 4.601 4.640 0.000 0.000 0.205 347 D C 0.179 176.476 176.300 -0.005 0.000 0.965 347 D CA 1.248 55.250 54.000 0.004 0.000 0.852 347 D CB 0.245 41.046 40.800 0.003 0.000 0.947 347 D HN 0.114 nan 8.370 nan 0.000 0.494 348 K N 0.824 121.220 120.400 -0.007 0.000 2.752 348 K HA 0.287 4.607 4.320 0.000 0.000 0.199 348 K C -2.756 173.845 176.600 0.001 0.000 1.069 348 K CA -1.428 54.854 56.287 -0.008 0.000 1.033 348 K CB 2.487 34.974 32.500 -0.022 0.000 1.229 348 K HN -0.128 nan 8.250 nan 0.000 0.572 349 P HA -0.027 nan 4.420 nan 0.000 0.266 349 P C -0.094 177.248 177.300 0.071 0.000 1.195 349 P CA -0.196 62.932 63.100 0.046 0.000 0.768 349 P CB 0.460 32.185 31.700 0.042 0.000 0.838 350 I N 3.753 124.356 120.570 0.054 0.000 2.587 350 I HA -0.019 4.151 4.170 0.000 0.000 0.284 350 I C -0.045 176.194 176.117 0.202 0.000 1.134 350 I CA 0.415 61.696 61.300 -0.032 0.000 1.410 350 I CB -1.165 36.571 38.000 -0.441 0.000 1.392 350 I HN 0.419 nan 8.210 nan 0.000 0.545 351 Y N 6.023 126.323 120.300 -0.000 0.000 2.317 351 Y HA 0.154 4.704 4.550 0.000 0.000 0.329 351 Y C 1.136 177.042 175.900 0.010 0.000 1.101 351 Y CA -0.973 57.155 58.100 0.045 0.000 1.228 351 Y CB 1.355 39.843 38.460 0.047 0.000 1.123 351 Y HN 0.701 nan 8.280 nan 0.000 0.457 352 T N 0.899 115.326 114.554 -0.213 0.000 2.951 352 T HA -0.104 4.246 4.350 0.000 0.000 0.268 352 T C 1.724 176.242 174.700 -0.304 0.000 1.073 352 T CA 1.212 63.182 62.100 -0.217 0.000 1.134 352 T CB -0.152 68.617 68.868 -0.165 0.000 0.884 352 T HN 0.546 nan 8.240 nan 0.000 0.479 353 L N 0.159 121.131 121.223 -0.418 0.000 3.513 353 L HA -0.285 4.055 4.340 0.000 0.000 0.286 353 L C 0.864 177.627 176.870 -0.178 0.000 1.021 353 L CA 1.816 56.440 54.840 -0.360 0.000 0.829 353 L CB -1.682 40.234 42.059 -0.238 0.000 1.000 353 L HN 0.576 nan 8.230 nan 0.000 0.601 354 Q N -2.060 117.666 119.800 -0.123 0.000 2.312 354 Q HA 0.324 4.664 4.340 0.000 0.000 0.263 354 Q C -0.648 175.334 176.000 -0.029 0.000 0.995 354 Q CA -0.976 54.799 55.803 -0.046 0.000 0.853 354 Q CB 1.375 30.100 28.738 -0.022 0.000 1.300 354 Q HN 0.136 nan 8.270 nan 0.000 0.448 355 Y N 1.092 121.343 120.300 -0.083 0.000 2.745 355 Y HA 0.066 4.616 4.550 0.000 0.000 0.335 355 Y C 1.277 177.146 175.900 -0.053 0.000 1.212 355 Y CA 2.077 60.132 58.100 -0.075 0.000 1.535 355 Y CB 0.052 38.463 38.460 -0.082 0.000 1.220 355 Y HN 0.975 nan 8.280 nan 0.000 0.531 356 G N 4.005 112.623 108.800 -0.304 0.000 2.157 356 G HA2 -0.373 3.587 3.960 0.000 0.000 0.248 356 G HA3 -0.373 3.587 3.960 0.000 0.000 0.248 356 G C 0.948 175.821 174.900 -0.046 0.000 0.979 356 G CA 0.379 45.403 45.100 -0.128 0.000 0.650 356 G HN 0.659 nan 8.290 nan 0.000 0.529 357 N N -0.418 118.251 118.700 -0.052 0.000 2.272 357 N HA 0.045 4.785 4.740 0.000 0.000 0.185 357 N C 0.855 176.358 175.510 -0.011 0.000 1.014 357 N CA 1.619 54.654 53.050 -0.026 0.000 0.870 357 N CB 0.091 38.556 38.487 -0.037 0.000 0.975 357 N HN 0.527 nan 8.380 nan 0.000 0.433 358 V N -0.944 118.963 119.914 -0.011 0.000 2.735 358 V HA 0.797 4.917 4.120 0.000 0.000 0.310 358 V C 0.389 176.592 176.094 0.183 0.000 1.061 358 V CA -0.932 61.395 62.300 0.044 0.000 0.913 358 V CB 1.830 33.624 31.823 -0.049 0.000 1.005 358 V HN 0.144 nan 8.190 nan 0.000 0.428 359 G N 1.627 110.545 108.800 0.198 0.000 2.619 359 G HA2 0.672 4.632 3.960 0.000 0.000 0.296 359 G HA3 0.672 4.632 3.960 0.000 0.000 0.296 359 G C -1.934 173.115 174.900 0.249 0.000 1.334 359 G CA -0.635 44.569 45.100 0.174 0.000 0.934 359 G HN 0.485 nan 8.290 nan 0.000 0.476 360 F N 1.831 121.779 119.950 -0.002 0.000 2.410 360 F HA 0.637 5.164 4.527 0.000 0.000 0.349 360 F C -0.220 175.556 175.800 -0.040 0.000 1.117 360 F CA -0.514 57.512 58.000 0.042 0.000 1.104 360 F CB 1.654 40.617 39.000 -0.061 0.000 1.122 360 F HN 0.271 nan 8.300 nan 0.000 0.483 361 V N 6.541 126.148 119.914 -0.512 0.000 2.513 361 V HA 0.588 4.708 4.120 0.000 0.000 0.299 361 V C -0.811 175.032 176.094 -0.418 0.000 1.035 361 V CA -0.871 61.243 62.300 -0.310 0.000 0.889 361 V CB 1.612 33.342 31.823 -0.154 0.000 0.988 361 V HN 0.561 nan 8.190 nan 0.000 0.440 362 V N 3.933 123.711 119.914 -0.226 0.000 2.482 362 V HA 0.437 4.557 4.120 0.000 0.000 0.295 362 V C -0.383 175.497 176.094 -0.356 0.000 1.026 362 V CA -0.632 61.468 62.300 -0.333 0.000 0.856 362 V CB 1.938 33.592 31.823 -0.281 0.000 1.001 362 V HN 0.896 nan 8.190 nan 0.000 0.424 363 N N 7.076 125.420 118.700 -0.594 0.000 2.546 363 N HA 0.371 5.111 4.740 0.000 0.000 0.238 363 N C -2.732 172.486 175.510 -0.487 0.000 0.984 363 N CA -1.618 51.068 53.050 -0.608 0.000 0.935 363 N CB 2.508 40.316 38.487 -1.131 0.000 1.122 363 N HN 0.333 nan 8.380 nan 0.000 0.510 364 P HA 0.144 nan 4.420 nan 0.000 0.279 364 P C 0.198 177.427 177.300 -0.119 0.000 1.239 364 P CA -0.197 62.766 63.100 -0.229 0.000 0.789 364 P CB 2.090 33.648 31.700 -0.236 0.000 0.933 365 K N 1.629 122.004 120.400 -0.042 0.000 2.128 365 K HA 0.045 4.365 4.320 0.000 0.000 0.202 365 K C 0.514 177.114 176.600 -0.001 0.000 1.050 365 K CA 1.034 57.307 56.287 -0.023 0.000 0.966 365 K CB 0.161 32.658 32.500 -0.004 0.000 0.759 365 K HN 0.646 nan 8.250 nan 0.000 0.454 366 T N -1.429 113.145 114.554 0.033 0.000 2.886 366 T HA 0.517 4.867 4.350 0.000 0.000 0.292 366 T C -0.862 173.869 174.700 0.052 0.000 1.012 366 T CA -0.928 61.183 62.100 0.017 0.000 0.982 366 T CB 2.022 70.883 68.868 -0.012 0.000 1.018 366 T HN -0.180 nan 8.240 nan 0.000 0.451 367 V N 4.149 124.075 119.914 0.020 0.000 2.443 367 V HA 0.467 4.587 4.120 0.000 0.000 0.293 367 V C -0.320 175.755 176.094 -0.032 0.000 1.021 367 V CA -1.029 61.289 62.300 0.032 0.000 0.848 367 V CB 1.307 33.139 31.823 0.015 0.000 0.998 367 V HN 0.900 nan 8.190 nan 0.000 0.424 368 N N 2.556 121.208 118.700 -0.079 0.000 2.413 368 N HA 0.305 5.045 4.740 0.000 0.000 0.266 368 N C -0.020 175.447 175.510 -0.072 0.000 1.238 368 N CA -0.654 52.342 53.050 -0.092 0.000 0.972 368 N CB 0.518 38.919 38.487 -0.142 0.000 1.210 368 N HN 0.541 nan 8.380 nan 0.000 0.547 369 Q N 1.222 120.984 119.800 -0.063 0.000 2.337 369 Q HA 0.067 4.407 4.340 0.000 0.000 0.270 369 Q C -0.095 175.873 176.000 -0.053 0.000 1.002 369 Q CA 0.364 56.139 55.803 -0.047 0.000 0.888 369 Q CB 0.096 28.812 28.738 -0.037 0.000 1.222 369 Q HN 0.471 nan 8.270 nan 0.000 0.400 370 N N -1.128 117.549 118.700 -0.037 0.000 2.776 370 N HA -0.178 4.562 4.740 0.000 0.000 0.249 370 N C -0.728 174.756 175.510 -0.044 0.000 1.111 370 N CA 0.990 54.022 53.050 -0.031 0.000 0.711 370 N CB -1.290 37.182 38.487 -0.026 0.000 1.065 370 N HN 0.675 nan 8.380 nan 0.000 0.556 371 A N 0.775 123.568 122.820 -0.045 0.000 2.351 371 A HA 0.702 5.022 4.320 0.000 0.000 0.257 371 A C 0.869 178.449 177.584 -0.006 0.000 1.087 371 A CA 0.177 52.202 52.037 -0.020 0.000 0.798 371 A CB 0.676 19.703 19.000 0.045 0.000 1.033 371 A HN 0.479 nan 8.150 nan 0.000 0.488 372 R N 0.545 121.076 120.500 0.052 0.000 2.709 372 R HA 0.576 4.916 4.340 0.000 0.000 0.270 372 R C -2.143 174.220 176.300 0.105 0.000 1.038 372 R CA -0.927 55.188 56.100 0.024 0.000 0.872 372 R CB 0.783 31.118 30.300 0.059 0.000 1.259 372 R HN 0.452 nan 8.270 nan 0.000 0.473 373 L N 2.519 123.791 121.223 0.081 0.000 2.296 373 L HA 0.486 4.826 4.340 0.000 0.000 0.286 373 L C -0.679 176.293 176.870 0.171 0.000 1.023 373 L CA -1.046 53.875 54.840 0.136 0.000 0.812 373 L CB 1.647 43.789 42.059 0.138 0.000 1.223 373 L HN 0.448 nan 8.230 nan 0.000 0.421 374 L N 4.770 126.120 121.223 0.212 0.000 2.262 374 L HA 0.422 4.762 4.340 0.000 0.000 0.288 374 L C -0.103 176.871 176.870 0.173 0.000 1.035 374 L CA -0.286 54.712 54.840 0.263 0.000 0.820 374 L CB 1.134 43.470 42.059 0.461 0.000 1.204 374 L HN 0.487 nan 8.230 nan 0.000 0.424 375 M N 2.405 122.007 119.600 0.003 0.000 2.367 375 M HA 0.549 5.029 4.480 0.000 0.000 0.339 375 M C 0.377 176.386 176.300 -0.485 0.000 1.177 375 M CA -0.384 54.735 55.300 -0.302 0.000 1.068 375 M CB 1.450 33.827 32.600 -0.372 0.000 1.602 375 M HN 0.564 nan 8.290 nan 0.000 0.457 376 G N 2.447 110.769 108.800 -0.796 0.000 2.687 376 G HA2 0.695 4.655 3.960 0.000 0.000 0.301 376 G HA3 0.695 4.655 3.960 0.000 0.000 0.301 376 G C -2.034 172.396 174.900 -0.784 0.000 1.416 376 G CA -0.284 44.135 45.100 -1.135 0.000 1.005 376 G HN 0.581 nan 8.290 nan 0.000 0.509 377 Y N 0.194 120.495 120.300 0.001 0.000 2.499 377 Y HA 0.568 5.118 4.550 0.000 0.000 0.347 377 Y C 0.285 176.417 175.900 0.386 0.000 0.987 377 Y CA -0.909 57.397 58.100 0.345 0.000 1.044 377 Y CB 2.738 41.523 38.460 0.543 0.000 1.245 377 Y HN 0.420 nan 8.280 nan 0.000 0.461 378 E N 2.352 122.857 120.200 0.509 0.000 2.176 378 E HA 0.418 4.768 4.350 0.000 0.000 0.267 378 E C -1.745 174.993 176.600 0.231 0.000 0.893 378 E CA -0.774 55.765 56.400 0.231 0.000 0.761 378 E CB 1.686 31.553 29.700 0.279 0.000 1.133 378 E HN 0.557 nan 8.360 nan 0.000 0.409 379 Y N 0.845 121.128 120.300 -0.029 0.000 2.638 379 Y HA 0.577 5.127 4.550 0.000 0.000 0.335 379 Y C -1.704 174.139 175.900 -0.096 0.000 1.155 379 Y CA -1.439 56.554 58.100 -0.179 0.000 1.046 379 Y CB 0.973 39.175 38.460 -0.430 0.000 1.303 379 Y HN 0.305 nan 8.280 nan 0.000 0.460 380 F N 0.773 120.818 119.950 0.159 0.000 2.492 380 F HA 0.728 5.255 4.527 0.000 0.000 0.327 380 F C 0.251 176.101 175.800 0.084 0.000 1.079 380 F CA -0.901 57.143 58.000 0.073 0.000 0.967 380 F CB 2.533 41.527 39.000 -0.011 0.000 1.169 380 F HN 0.749 nan 8.300 nan 0.000 0.472 381 T N 0.644 115.356 114.554 0.264 0.000 2.840 381 T HA 0.257 4.607 4.350 0.000 0.000 0.317 381 T C -1.296 173.442 174.700 0.063 0.000 1.401 381 T CA -0.809 61.377 62.100 0.144 0.000 1.028 381 T CB 1.320 70.236 68.868 0.080 0.000 1.317 381 T HN 0.635 nan 8.240 nan 0.000 0.495 382 S N 3.089 118.842 115.700 0.088 0.000 2.455 382 S HA 0.311 4.781 4.470 0.000 0.000 0.278 382 S C 1.338 175.968 174.600 0.050 0.000 1.216 382 S CA -0.549 57.680 58.200 0.048 0.000 1.055 382 S CB 0.743 63.975 63.200 0.053 0.000 0.939 382 S HN 0.779 nan 8.310 nan 0.000 0.494 383 R N 2.186 122.698 120.500 0.019 0.000 2.154 383 R HA -0.114 4.226 4.340 0.000 0.000 0.248 383 R C 1.879 178.199 176.300 0.033 0.000 1.155 383 R CA 2.053 58.158 56.100 0.007 0.000 0.979 383 R CB -1.027 29.272 30.300 -0.001 0.000 0.869 383 R HN 0.739 nan 8.270 nan 0.000 0.452 384 T N 0.566 115.145 114.554 0.042 0.000 2.812 384 T HA -0.094 4.256 4.350 0.000 0.000 0.264 384 T C 1.518 176.256 174.700 0.063 0.000 1.042 384 T CA 1.104 63.232 62.100 0.048 0.000 1.140 384 T CB -0.048 68.845 68.868 0.041 0.000 0.870 384 T HN 0.378 nan 8.240 nan 0.000 0.445 385 E N 0.746 120.995 120.200 0.081 0.000 2.051 385 E HA -0.095 4.255 4.350 0.000 0.000 0.192 385 E C 2.047 178.729 176.600 0.136 0.000 0.991 385 E CA 0.924 57.389 56.400 0.108 0.000 0.799 385 E CB -0.256 29.530 29.700 0.143 0.000 0.748 385 E HN 0.278 nan 8.360 nan 0.000 0.449 386 L N 0.393 121.715 121.223 0.165 0.000 2.093 386 L HA -0.146 4.194 4.340 0.000 0.000 0.208 386 L C 2.390 179.334 176.870 0.124 0.000 1.085 386 L CA 1.014 55.976 54.840 0.204 0.000 0.755 386 L CB -0.937 41.218 42.059 0.161 0.000 0.904 386 L HN 0.065 nan 8.230 nan 0.000 0.435 387 V N 0.003 119.967 119.914 0.084 0.000 2.287 387 V HA -0.279 3.841 4.120 0.000 0.000 0.248 387 V C 2.042 178.171 176.094 0.057 0.000 1.053 387 V CA 2.355 64.693 62.300 0.064 0.000 1.027 387 V CB -0.202 31.651 31.823 0.051 0.000 0.646 387 V HN 0.579 nan 8.190 nan 0.000 0.447 388 N N -0.142 118.592 118.700 0.056 0.000 2.463 388 N HA 0.297 5.037 4.740 0.000 0.000 0.183 388 N C 0.751 176.282 175.510 0.035 0.000 1.064 388 N CA 0.988 54.062 53.050 0.041 0.000 0.879 388 N CB 0.385 38.893 38.487 0.035 0.000 1.148 388 N HN 0.518 nan 8.380 nan 0.000 0.451 389 A N 0.062 122.907 122.820 0.041 0.000 2.956 389 A HA 0.694 5.014 4.320 0.000 0.000 0.294 389 A C 0.212 177.797 177.584 0.001 0.000 0.993 389 A CA -0.388 51.661 52.037 0.019 0.000 1.032 389 A CB -0.231 18.782 19.000 0.022 0.000 1.129 389 A HN 0.110 nan 8.150 nan 0.000 0.505 390 G N -0.342 108.454 108.800 -0.007 0.000 2.566 390 G HA2 0.598 4.558 3.960 0.000 0.000 0.311 390 G HA3 0.598 4.558 3.960 0.000 0.000 0.311 390 G C -0.635 174.222 174.900 -0.072 0.000 1.322 390 G CA -0.267 44.777 45.100 -0.094 0.000 0.969 390 G HN 0.141 nan 8.290 nan 0.000 0.490 391 T N 0.740 115.246 114.554 -0.081 0.000 2.804 391 T HA 0.606 4.956 4.350 0.000 0.000 0.290 391 T C -0.344 174.373 174.700 0.028 0.000 1.099 391 T CA -0.421 61.673 62.100 -0.011 0.000 1.011 391 T CB 1.495 70.339 68.868 -0.039 0.000 1.291 391 T HN 0.400 nan 8.240 nan 0.000 0.523 392 I N 1.656 122.271 120.570 0.074 0.000 2.750 392 I HA 0.562 4.732 4.170 0.000 0.000 0.308 392 I C -0.383 175.834 176.117 0.168 0.000 1.016 392 I CA -0.451 60.889 61.300 0.068 0.000 1.098 392 I CB 1.884 39.921 38.000 0.060 0.000 1.279 392 I HN 0.996 nan 8.210 nan 0.000 0.454 393 S N 1.858 117.593 115.700 0.058 0.000 2.791 393 S HA -0.113 4.357 4.470 0.000 0.000 0.855 393 S C -0.227 174.537 174.600 0.272 0.000 0.833 393 S CA -0.119 58.154 58.200 0.121 0.000 1.520 393 S CB -1.508 61.746 63.200 0.090 0.000 1.092 393 S HN 0.815 nan 8.310 nan 0.000 0.298 394 T N 2.763 117.412 114.554 0.159 0.000 3.200 394 T HA 0.471 4.821 4.350 0.000 0.000 0.284 394 T C 0.670 175.380 174.700 0.016 0.000 1.009 394 T CA 0.413 62.607 62.100 0.157 0.000 0.907 394 T CB 0.165 69.147 68.868 0.190 0.000 1.120 394 T HN 1.467 nan 8.240 nan 0.000 0.534 395 T N 0.000 114.549 114.554 -0.008 0.000 3.816 395 T HA 0.000 4.350 4.350 0.000 0.000 0.228 395 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 395 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 395 T HN 0.000 nan 8.240 nan 0.000 0.658