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 1nca_1_N DATA FIRST_RESID 81 DATA SEQUENCE IRDFNNLTKG LcTINSWHIY GKDNAVRIGE DSDVLVTREP YVScDPDEcR DATA SEQUENCE FYALSQGTTI RGKHSNGTIH DRSQYRALIS WPLSSPPTYN SRVEcIGWSS DATA SEQUENCE TScHDGKTRM SIcISGPNNN ASAVIWYNRR PVTEINTWAR NILRTQESEc DATA SEQUENCE VcHNGVcPVV FTDGSATGPA ETRIYYFKEG KILKWEPLAG TAKHIEEcSc DATA SEQUENCE YGERAEITcT cRDNWQGSNR PVIRIDPVAM THTSQYIcSP VLTDNPRPND DATA SEQUENCE PTVXGKcNDP YPGNNNNGVK GFSYLDGVNT WLGRTISIAS RSGYEMLKVP DATA SEQUENCE NALTDDKSKP TQXGQTIVLN TDWSGYSGSF MWAEGEcYRA cFYVELIRGR DATA SEQUENCE PKEDKVWWTS NSIVSMcSST EFLGQWDWPD GAKIEYFL 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 81 I HA 0.000 nan 4.170 nan 0.000 0.288 81 I C 0.000 176.128 176.117 0.019 0.000 1.063 81 I CA 0.000 61.318 61.300 0.030 0.000 1.566 81 I CB 0.000 38.088 38.000 0.146 0.000 1.214 82 R N 1.716 122.233 120.500 0.029 0.000 2.629 82 R HA 0.356 4.696 4.340 0.000 0.000 0.408 82 R C -1.062 175.220 176.300 -0.030 0.000 1.057 82 R CA -0.168 55.926 56.100 -0.010 0.000 1.119 82 R CB 0.235 30.529 30.300 -0.010 0.000 1.403 82 R HN 0.604 nan 8.270 nan 0.000 0.576 83 D N -0.898 119.509 120.400 0.012 0.000 2.645 83 D HA 0.189 4.829 4.640 0.000 0.000 0.228 83 D C -0.764 175.585 176.300 0.082 0.000 1.148 83 D CA -0.611 53.396 54.000 0.011 0.000 0.860 83 D CB 1.205 42.053 40.800 0.080 0.000 1.548 83 D HN -0.221 nan 8.370 nan 0.000 0.460 84 F N 1.458 121.486 119.950 0.130 0.000 2.545 84 F HA 0.095 4.622 4.527 0.000 0.000 0.348 84 F C 1.634 177.533 175.800 0.165 0.000 1.163 84 F CA 0.282 58.370 58.000 0.148 0.000 1.331 84 F CB 0.284 39.334 39.000 0.084 0.000 1.138 84 F HN 0.128 nan 8.300 nan 0.000 0.602 85 N N 1.925 120.893 118.700 0.446 0.000 2.498 85 N HA 0.151 4.891 4.740 0.000 0.000 0.287 85 N C -1.228 174.352 175.510 0.117 0.000 1.097 85 N CA -0.439 52.780 53.050 0.281 0.000 0.973 85 N CB 0.480 39.129 38.487 0.271 0.000 1.153 85 N HN 0.511 nan 8.380 nan 0.000 0.472 86 N N 2.550 121.286 118.700 0.061 0.000 2.296 86 N HA 0.323 5.063 4.740 0.000 0.000 0.294 86 N C -0.761 174.876 175.510 0.211 0.000 1.033 86 N CA -0.427 52.628 53.050 0.009 0.000 0.839 86 N CB 1.731 40.202 38.487 -0.026 0.000 1.395 86 N HN 0.446 nan 8.380 nan 0.000 0.479 87 L N 1.888 123.373 121.223 0.436 0.000 2.395 87 L HA 0.216 4.556 4.340 0.000 0.000 0.268 87 L C 1.455 178.496 176.870 0.286 0.000 1.223 87 L CA -0.130 54.907 54.840 0.329 0.000 1.093 87 L CB -0.506 41.688 42.059 0.224 0.000 1.349 87 L HN 0.610 nan 8.230 nan 0.000 0.427 88 T N -2.725 111.963 114.554 0.222 0.000 3.107 88 T HA 0.196 4.546 4.350 0.000 0.000 0.249 88 T C 0.702 175.399 174.700 -0.005 0.000 1.096 88 T CA -0.047 62.116 62.100 0.105 0.000 1.012 88 T CB 0.187 69.094 68.868 0.065 0.000 0.977 88 T HN 0.311 nan 8.240 nan 0.000 0.527 89 K N 0.023 120.356 120.400 -0.111 0.000 2.316 89 K HA 0.739 5.059 4.320 0.000 0.000 0.234 89 K C 0.323 176.846 176.600 -0.128 0.000 1.054 89 K CA -0.846 55.238 56.287 -0.338 0.000 0.879 89 K CB 1.573 33.547 32.500 -0.877 0.000 1.252 89 K HN 0.176 nan 8.250 nan 0.000 0.471 90 G N -0.092 108.643 108.800 -0.109 0.000 2.667 90 G HA2 0.517 4.477 3.960 0.000 0.000 0.310 90 G HA3 0.517 4.477 3.960 0.000 0.000 0.310 90 G C -0.715 174.230 174.900 0.075 0.000 1.259 90 G CA -0.913 44.222 45.100 0.058 0.000 1.019 90 G HN 0.335 nan 8.290 nan 0.000 0.496 91 L N -0.700 120.601 121.223 0.130 0.000 2.476 91 L HA 0.197 4.537 4.340 0.000 0.000 0.264 91 L C 0.368 177.234 176.870 -0.007 0.000 1.224 91 L CA -0.487 54.408 54.840 0.091 0.000 0.821 91 L CB 0.511 42.615 42.059 0.075 0.000 1.101 91 L HN 0.365 nan 8.230 nan 0.000 0.488 92 c N -0.076 118.488 118.600 -0.060 0.000 2.362 92 c HA 0.283 4.853 4.570 0.000 0.000 0.363 92 c C 0.706 174.716 174.090 -0.133 0.000 1.220 92 c CA -0.714 55.556 56.329 -0.100 0.000 2.379 92 c CB 0.842 43.276 42.510 -0.127 0.000 2.351 92 c HN 0.709 nan 8.230 nan 0.000 0.582 93 T N 3.363 117.841 114.554 -0.127 0.000 2.902 93 T HA 0.165 4.515 4.350 0.000 0.000 0.301 93 T C 0.070 174.609 174.700 -0.268 0.000 1.012 93 T CA 0.146 62.163 62.100 -0.139 0.000 1.151 93 T CB -0.088 68.718 68.868 -0.104 0.000 0.946 93 T HN 0.306 nan 8.240 nan 0.000 0.542 94 I N 4.064 124.451 120.570 -0.306 0.000 2.287 94 I HA 0.266 4.436 4.170 0.000 0.000 0.290 94 I C 0.703 176.501 176.117 -0.532 0.000 1.069 94 I CA -0.515 60.398 61.300 -0.645 0.000 1.237 94 I CB -0.109 37.386 38.000 -0.842 0.000 1.418 94 I HN 0.673 nan 8.210 nan 0.000 0.481 95 N N 3.169 121.496 118.700 -0.621 0.000 2.184 95 N HA 0.114 4.854 4.740 0.000 0.000 0.206 95 N C -0.124 174.997 175.510 -0.648 0.000 1.151 95 N CA -0.107 52.535 53.050 -0.681 0.000 0.878 95 N CB 0.646 38.418 38.487 -1.192 0.000 1.014 95 N HN 0.712 nan 8.380 nan 0.000 0.512 96 S N -1.617 113.671 115.700 -0.687 0.000 2.655 96 S HA 0.381 4.851 4.470 0.000 0.000 0.263 96 S C -2.225 171.994 174.600 -0.635 0.000 1.091 96 S CA -1.203 56.743 58.200 -0.423 0.000 0.865 96 S CB 0.833 63.978 63.200 -0.092 0.000 1.146 96 S HN 0.156 nan 8.310 nan 0.000 0.482 97 W N 0.708 121.925 121.300 -0.140 0.000 2.864 97 W HA 0.747 5.407 4.660 0.000 0.000 0.343 97 W C -0.159 176.338 176.519 -0.035 0.000 1.109 97 W CA -0.249 57.009 57.345 -0.145 0.000 1.192 97 W CB 1.226 30.638 29.460 -0.080 0.000 1.426 97 W HN 1.058 nan 8.180 nan 0.000 0.529 98 H N -0.661 118.496 119.070 0.145 0.000 2.622 98 H HA 0.696 5.252 4.556 0.000 0.000 0.363 98 H C -0.428 174.922 175.328 0.037 0.000 1.151 98 H CA -1.317 54.791 56.048 0.100 0.000 1.184 98 H CB 0.747 30.541 29.762 0.055 0.000 1.643 98 H HN 0.243 nan 8.280 nan 0.000 0.531 99 I N 1.570 122.128 120.570 -0.021 0.000 2.710 99 I HA -0.013 4.157 4.170 0.000 0.000 0.286 99 I C 0.403 176.532 176.117 0.021 0.000 1.181 99 I CA 0.043 61.209 61.300 -0.224 0.000 1.430 99 I CB -0.485 37.236 38.000 -0.466 0.000 1.367 99 I HN 0.724 nan 8.210 nan 0.000 0.577 100 Y N 4.397 124.594 120.300 -0.171 0.000 2.569 100 Y HA 0.597 5.147 4.550 0.000 0.000 0.278 100 Y C 1.079 176.982 175.900 0.005 0.000 1.130 100 Y CA 0.559 58.647 58.100 -0.021 0.000 1.280 100 Y CB 0.220 38.673 38.460 -0.012 0.000 1.379 100 Y HN 0.650 nan 8.280 nan 0.000 0.508 101 G N 0.751 109.563 108.800 0.020 0.000 2.682 101 G HA2 0.501 4.461 3.960 0.000 0.000 0.300 101 G HA3 0.501 4.461 3.960 0.000 0.000 0.300 101 G C -1.934 173.045 174.900 0.131 0.000 1.391 101 G CA -0.862 44.257 45.100 0.032 0.000 0.990 101 G HN 0.055 nan 8.290 nan 0.000 0.501 102 K N 1.390 121.868 120.400 0.130 0.000 2.565 102 K HA 0.295 4.615 4.320 0.000 0.000 0.249 102 K C -0.180 176.555 176.600 0.224 0.000 0.958 102 K CA -0.650 55.730 56.287 0.155 0.000 0.806 102 K CB 2.390 34.949 32.500 0.099 0.000 1.194 102 K HN 0.382 nan 8.250 nan 0.000 0.434 103 D N 2.255 122.832 120.400 0.295 0.000 2.095 103 D HA -0.134 4.506 4.640 0.000 0.000 0.192 103 D C -0.092 176.318 176.300 0.183 0.000 0.990 103 D CA 1.786 55.969 54.000 0.305 0.000 0.836 103 D CB 0.157 41.113 40.800 0.259 0.000 0.979 103 D HN 0.763 nan 8.370 nan 0.000 0.447 104 N N -1.145 117.644 118.700 0.149 0.000 2.747 104 N HA -0.243 4.497 4.740 0.000 0.000 0.249 104 N C 0.816 176.378 175.510 0.088 0.000 1.107 104 N CA 0.719 53.840 53.050 0.118 0.000 0.707 104 N CB -1.341 37.215 38.487 0.115 0.000 1.054 104 N HN 0.303 nan 8.380 nan 0.000 0.555 105 A N 0.022 122.884 122.820 0.070 0.000 1.909 105 A HA -0.263 4.057 4.320 0.000 0.000 0.221 105 A C 2.213 179.793 177.584 -0.008 0.000 1.223 105 A CA 2.574 54.612 52.037 0.001 0.000 0.658 105 A CB -0.633 18.347 19.000 -0.033 0.000 0.831 105 A HN 0.234 nan 8.150 nan 0.000 0.462 106 V N -0.347 119.587 119.914 0.032 0.000 2.407 106 V HA -0.184 3.936 4.120 0.000 0.000 0.245 106 V C 2.601 178.808 176.094 0.188 0.000 1.041 106 V CA 1.931 64.266 62.300 0.060 0.000 1.040 106 V CB -0.793 31.079 31.823 0.082 0.000 0.671 106 V HN 0.527 nan 8.190 nan 0.000 0.455 107 R N 0.005 120.612 120.500 0.179 0.000 2.096 107 R HA -0.057 4.283 4.340 0.000 0.000 0.235 107 R C 2.180 178.556 176.300 0.127 0.000 1.127 107 R CA 1.555 57.770 56.100 0.192 0.000 0.968 107 R CB -0.429 29.962 30.300 0.152 0.000 0.861 107 R HN 0.443 nan 8.270 nan 0.000 0.440 108 I N -0.032 120.586 120.570 0.080 0.000 2.500 108 I HA -0.068 4.102 4.170 0.000 0.000 0.252 108 I C 2.186 178.314 176.117 0.019 0.000 1.142 108 I CA 1.021 62.345 61.300 0.039 0.000 1.451 108 I CB -0.347 37.666 38.000 0.021 0.000 1.093 108 I HN 0.219 nan 8.210 nan 0.000 0.430 109 G N 0.128 108.940 108.800 0.019 0.000 2.956 109 G HA2 -0.144 3.816 3.960 0.000 0.000 0.207 109 G HA3 -0.144 3.816 3.960 0.000 0.000 0.207 109 G C 1.436 176.365 174.900 0.050 0.000 1.162 109 G CA 0.009 45.099 45.100 -0.017 0.000 0.796 109 G HN 0.276 nan 8.290 nan 0.000 0.527 110 E N 0.419 120.667 120.200 0.079 0.000 2.230 110 E HA -0.062 4.288 4.350 0.000 0.000 0.192 110 E C 1.255 177.806 176.600 -0.082 0.000 0.987 110 E CA 0.988 57.367 56.400 -0.036 0.000 0.841 110 E CB 0.286 29.842 29.700 -0.240 0.000 0.783 110 E HN 0.399 nan 8.360 nan 0.000 0.481 111 D N -1.016 119.354 120.400 -0.050 0.000 2.531 111 D HA 0.063 4.703 4.640 0.000 0.000 0.263 111 D C 0.106 176.389 176.300 -0.027 0.000 1.057 111 D CA 0.148 54.119 54.000 -0.048 0.000 0.909 111 D CB 0.589 41.358 40.800 -0.052 0.000 1.236 111 D HN -0.079 nan 8.370 nan 0.000 0.494 112 S N 0.135 115.821 115.700 -0.024 0.000 2.681 112 S HA 0.286 4.756 4.470 0.000 0.000 0.270 112 S C -0.447 174.120 174.600 -0.055 0.000 1.209 112 S CA -0.705 57.482 58.200 -0.021 0.000 0.988 112 S CB 0.676 63.866 63.200 -0.018 0.000 1.006 112 S HN 0.053 nan 8.310 nan 0.000 0.558 113 D N 1.776 122.130 120.400 -0.076 0.000 2.558 113 D HA 0.306 4.946 4.640 0.000 0.000 0.221 113 D C -0.515 175.628 176.300 -0.261 0.000 1.143 113 D CA 0.030 53.924 54.000 -0.176 0.000 1.010 113 D CB -0.095 40.554 40.800 -0.252 0.000 1.068 113 D HN 0.072 nan 8.370 nan 0.000 0.511 114 V N 1.850 121.633 119.914 -0.219 0.000 2.644 114 V HA 0.318 4.438 4.120 0.000 0.000 0.295 114 V C 0.697 176.622 176.094 -0.282 0.000 1.053 114 V CA -0.764 61.376 62.300 -0.267 0.000 0.987 114 V CB 1.788 33.477 31.823 -0.223 0.000 1.006 114 V HN 0.245 nan 8.190 nan 0.000 0.472 115 L N 3.204 124.234 121.223 -0.321 0.000 2.360 115 L HA 0.492 4.832 4.340 0.000 0.000 0.271 115 L C -0.244 176.469 176.870 -0.261 0.000 1.057 115 L CA -0.767 53.910 54.840 -0.271 0.000 0.803 115 L CB 1.630 43.528 42.059 -0.268 0.000 1.207 115 L HN 0.314 nan 8.230 nan 0.000 0.445 116 V N 1.254 121.045 119.914 -0.205 0.000 2.555 116 V HA 0.302 4.422 4.120 0.000 0.000 0.286 116 V C 0.580 176.598 176.094 -0.127 0.000 1.044 116 V CA 0.010 62.203 62.300 -0.177 0.000 1.026 116 V CB 0.972 32.721 31.823 -0.123 0.000 0.981 116 V HN 1.015 nan 8.190 nan 0.000 0.480 117 T N 3.502 117.992 114.554 -0.106 0.000 2.693 117 T HA 0.856 5.207 4.350 0.000 0.000 0.278 117 T C -0.575 174.114 174.700 -0.018 0.000 0.994 117 T CA -0.945 61.120 62.100 -0.058 0.000 1.033 117 T CB 2.602 71.424 68.868 -0.076 0.000 1.342 117 T HN 0.530 nan 8.240 nan 0.000 0.538 118 R N -0.524 119.984 120.500 0.014 0.000 2.829 118 R HA 0.316 4.656 4.340 0.000 0.000 0.283 118 R C -1.481 174.854 176.300 0.059 0.000 1.013 118 R CA -0.405 55.700 56.100 0.008 0.000 0.848 118 R CB 0.801 31.088 30.300 -0.020 0.000 1.291 118 R HN 0.962 nan 8.270 nan 0.000 0.496 119 E N -0.065 120.178 120.200 0.071 0.000 2.246 119 E HA -0.155 4.195 4.350 0.000 0.000 0.211 119 E C -2.381 174.364 176.600 0.242 0.000 1.278 119 E CA 0.803 57.347 56.400 0.240 0.000 0.694 119 E CB -1.096 28.770 29.700 0.275 0.000 1.166 119 E HN 0.360 nan 8.360 nan 0.000 0.370 120 P HA 0.253 nan 4.420 nan 0.000 0.277 120 P C -0.334 176.811 177.300 -0.258 0.000 1.276 120 P CA 0.013 63.059 63.100 -0.091 0.000 0.788 120 P CB 0.595 32.207 31.700 -0.147 0.000 1.114 121 Y N -4.263 115.586 120.300 -0.752 0.000 2.891 121 Y HA 0.583 5.133 4.550 0.000 0.000 0.361 121 Y C -1.885 173.599 175.900 -0.693 0.000 1.255 121 Y CA -1.262 56.146 58.100 -1.153 0.000 1.103 121 Y CB -0.049 38.126 38.460 -0.475 0.000 1.454 121 Y HN 0.163 nan 8.280 nan 0.000 0.449 122 V N 0.906 120.626 119.914 -0.323 0.000 3.007 122 V HA 0.857 4.977 4.120 0.000 0.000 0.311 122 V C -0.843 175.130 176.094 -0.201 0.000 1.120 122 V CA -0.239 61.834 62.300 -0.378 0.000 0.980 122 V CB 1.778 32.986 31.823 -1.025 0.000 1.033 122 V HN 0.968 nan 8.190 nan 0.000 0.429 123 S N 1.473 117.156 115.700 -0.027 0.000 2.537 123 S HA 0.634 5.104 4.470 0.000 0.000 0.271 123 S C -1.342 173.351 174.600 0.154 0.000 1.148 123 S CA -0.364 57.862 58.200 0.043 0.000 0.868 123 S CB 1.519 64.596 63.200 -0.206 0.000 1.115 123 S HN 0.845 nan 8.310 nan 0.000 0.461 124 c N 3.105 121.838 118.600 0.221 0.000 2.456 124 c HA 0.715 5.286 4.570 0.000 0.000 0.325 124 c C -0.251 173.871 174.090 0.054 0.000 1.217 124 c CA -0.717 55.733 56.329 0.201 0.000 1.687 124 c CB 0.896 43.611 42.510 0.343 0.000 2.270 124 c HN 0.905 nan 8.230 nan 0.000 0.499 125 D N 3.257 123.518 120.400 -0.231 0.000 2.388 125 D HA 0.301 4.941 4.640 0.000 0.000 0.254 125 D C -1.260 174.476 176.300 -0.941 0.000 1.111 125 D CA -1.589 51.917 54.000 -0.824 0.000 0.993 125 D CB 0.518 40.948 40.800 -0.616 0.000 1.118 125 D HN 0.258 nan 8.370 nan 0.000 0.502 126 P HA -0.208 nan 4.420 nan 0.000 0.218 126 P C 0.412 177.489 177.300 -0.370 0.000 1.146 126 P CA 1.434 63.922 63.100 -1.021 0.000 0.820 126 P CB 0.487 31.559 31.700 -1.046 0.000 0.778 127 D N -0.644 119.534 120.400 -0.370 0.000 2.259 127 D HA -0.011 4.629 4.640 0.000 0.000 0.216 127 D C 0.743 176.976 176.300 -0.111 0.000 0.961 127 D CA 0.538 54.425 54.000 -0.189 0.000 0.878 127 D CB 0.390 41.081 40.800 -0.183 0.000 1.009 127 D HN 0.362 nan 8.370 nan 0.000 0.490 128 E N -1.426 118.703 120.200 -0.119 0.000 2.390 128 E HA 0.448 4.798 4.350 0.000 0.000 0.277 128 E C -1.344 175.235 176.600 -0.034 0.000 0.939 128 E CA -0.948 55.410 56.400 -0.069 0.000 0.769 128 E CB 1.271 30.915 29.700 -0.095 0.000 1.251 128 E HN -0.088 nan 8.360 nan 0.000 0.450 129 c N 1.372 119.976 118.600 0.006 0.000 2.350 129 c HA 0.618 5.188 4.570 0.000 0.000 0.348 129 c C 0.020 174.045 174.090 -0.108 0.000 1.260 129 c CA -0.488 55.864 56.329 0.038 0.000 1.966 129 c CB -0.042 42.587 42.510 0.199 0.000 2.380 129 c HN 0.599 nan 8.230 nan 0.000 0.535 130 R N 1.241 121.674 120.500 -0.110 0.000 2.750 130 R HA 0.580 4.920 4.340 0.000 0.000 0.281 130 R C -1.189 174.918 176.300 -0.322 0.000 0.972 130 R CA -0.638 55.265 56.100 -0.328 0.000 0.912 130 R CB 1.336 31.408 30.300 -0.381 0.000 1.187 130 R HN 0.465 nan 8.270 nan 0.000 0.464 131 F N 1.673 121.109 119.950 -0.856 0.000 2.429 131 F HA 0.280 4.807 4.527 0.000 0.000 0.348 131 F C 0.028 174.978 175.800 -1.417 0.000 1.109 131 F CA -0.445 56.893 58.000 -1.104 0.000 1.232 131 F CB 0.315 38.451 39.000 -1.440 0.000 1.157 131 F HN 0.314 nan 8.300 nan 0.000 0.564 132 Y N 0.366 120.110 120.300 -0.927 0.000 2.512 132 Y HA 0.705 5.255 4.550 0.000 0.000 0.348 132 Y C -0.100 175.359 175.900 -0.734 0.000 0.990 132 Y CA -0.983 56.599 58.100 -0.863 0.000 1.033 132 Y CB 2.071 39.814 38.460 -1.194 0.000 1.259 132 Y HN 0.699 nan 8.280 nan 0.000 0.461 133 A N 1.482 124.193 122.820 -0.181 0.000 2.566 133 A HA 0.674 4.994 4.320 0.000 0.000 0.290 133 A C -2.558 175.061 177.584 0.058 0.000 1.071 133 A CA -0.661 51.361 52.037 -0.026 0.000 0.658 133 A CB 1.134 20.249 19.000 0.192 0.000 1.285 133 A HN 0.470 nan 8.150 nan 0.000 0.427 134 L N 1.450 122.728 121.223 0.091 0.000 2.264 134 L HA 0.598 4.938 4.340 0.000 0.000 0.289 134 L C 0.893 177.799 176.870 0.060 0.000 1.044 134 L CA 0.287 55.184 54.840 0.095 0.000 0.807 134 L CB 0.994 43.137 42.059 0.140 0.000 1.192 134 L HN 0.814 nan 8.230 nan 0.000 0.425 135 S N 2.640 118.361 115.700 0.035 0.000 2.645 135 S HA 0.324 4.794 4.470 0.000 0.000 0.266 135 S C 0.515 175.130 174.600 0.025 0.000 1.258 135 S CA -0.244 57.953 58.200 -0.005 0.000 0.990 135 S CB 0.770 63.951 63.200 -0.031 0.000 0.967 135 S HN 0.684 nan 8.310 nan 0.000 0.556 136 Q N 0.715 120.521 119.800 0.011 0.000 2.149 136 Q HA 0.214 4.554 4.340 0.000 0.000 0.221 136 Q C 0.801 176.839 176.000 0.063 0.000 0.807 136 Q CA 0.534 56.373 55.803 0.060 0.000 1.000 136 Q CB 1.039 29.811 28.738 0.058 0.000 1.157 136 Q HN 1.174 nan 8.270 nan 0.000 0.487 137 G N 1.823 110.630 108.800 0.012 0.000 2.160 137 G HA2 -0.238 3.722 3.960 0.000 0.000 0.244 137 G HA3 -0.238 3.722 3.960 0.000 0.000 0.244 137 G C 0.084 174.941 174.900 -0.072 0.000 1.022 137 G CA 0.943 46.035 45.100 -0.014 0.000 0.741 137 G HN 0.329 nan 8.290 nan 0.000 0.508 138 T N -1.036 113.478 114.554 -0.068 0.000 2.786 138 T HA 0.690 5.041 4.350 0.000 0.000 0.316 138 T C 0.181 174.820 174.700 -0.101 0.000 1.503 138 T CA 0.870 62.931 62.100 -0.064 0.000 1.019 138 T CB 1.253 70.123 68.868 0.003 0.000 1.415 138 T HN 1.206 nan 8.240 nan 0.000 0.496 139 T N 1.247 115.738 114.554 -0.105 0.000 2.918 139 T HA 0.523 4.873 4.350 0.000 0.000 0.283 139 T C 1.942 176.537 174.700 -0.176 0.000 1.001 139 T CA -0.810 61.198 62.100 -0.154 0.000 1.041 139 T CB 0.563 69.348 68.868 -0.139 0.000 1.028 139 T HN 0.547 nan 8.240 nan 0.000 0.511 140 I N 0.014 120.420 120.570 -0.272 0.000 2.151 140 I HA -0.195 3.975 4.170 0.000 0.000 0.243 140 I C 2.843 178.794 176.117 -0.277 0.000 1.080 140 I CA 1.347 62.368 61.300 -0.465 0.000 1.339 140 I CB -0.361 37.284 38.000 -0.592 0.000 1.039 140 I HN 0.502 nan 8.210 nan 0.000 0.409 141 R N 1.210 121.646 120.500 -0.106 0.000 2.153 141 R HA 0.100 4.440 4.340 0.000 0.000 0.218 141 R C 1.011 177.323 176.300 0.019 0.000 1.072 141 R CA 0.352 56.461 56.100 0.014 0.000 0.990 141 R CB -0.881 29.431 30.300 0.022 0.000 0.889 141 R HN 0.372 nan 8.270 nan 0.000 0.452 142 G N -0.073 108.722 108.800 -0.008 0.000 2.544 142 G HA2 0.010 3.970 3.960 0.000 0.000 0.242 142 G HA3 0.010 3.970 3.960 0.000 0.000 0.242 142 G C 0.106 175.011 174.900 0.009 0.000 1.247 142 G CA -0.444 44.663 45.100 0.012 0.000 0.840 142 G HN 0.189 nan 8.290 nan 0.000 0.578 143 K N -0.233 120.134 120.400 -0.054 0.000 2.280 143 K HA -0.093 4.227 4.320 0.000 0.000 0.202 143 K C 1.603 178.097 176.600 -0.177 0.000 1.047 143 K CA 0.830 57.042 56.287 -0.125 0.000 0.942 143 K CB -0.031 32.347 32.500 -0.205 0.000 0.739 143 K HN 0.550 nan 8.250 nan 0.000 0.457 144 H N -0.118 118.939 119.070 -0.021 0.000 2.563 144 H HA 0.004 4.561 4.556 0.000 0.000 0.272 144 H C 1.767 177.100 175.328 0.008 0.000 1.005 144 H CA 1.002 57.033 56.048 -0.029 0.000 1.171 144 H CB 0.130 29.850 29.762 -0.071 0.000 1.351 144 H HN 0.228 nan 8.280 nan 0.000 0.602 145 S N 0.086 115.853 115.700 0.111 0.000 2.603 145 S HA -0.081 4.389 4.470 0.000 0.000 0.220 145 S C 0.886 175.613 174.600 0.211 0.000 0.967 145 S CA -0.370 57.909 58.200 0.131 0.000 0.920 145 S CB -0.277 62.973 63.200 0.083 0.000 0.773 145 S HN 0.156 nan 8.310 nan 0.000 0.529 146 N N 1.811 120.613 118.700 0.170 0.000 2.405 146 N HA 0.433 5.173 4.740 0.000 0.000 0.260 146 N C 0.850 176.469 175.510 0.181 0.000 1.152 146 N CA 1.029 54.196 53.050 0.196 0.000 0.948 146 N CB 0.223 38.737 38.487 0.045 0.000 1.111 146 N HN 0.414 nan 8.380 nan 0.000 0.485 147 G N 1.900 110.831 108.800 0.218 0.000 2.205 147 G HA2 -0.253 3.708 3.960 0.000 0.000 0.180 147 G HA3 -0.253 3.708 3.960 0.000 0.000 0.180 147 G C 0.671 175.667 174.900 0.161 0.000 1.004 147 G CA 0.222 45.442 45.100 0.200 0.000 0.670 147 G HN 0.695 nan 8.290 nan 0.000 0.496 148 T N -0.667 113.972 114.554 0.142 0.000 3.308 148 T HA 0.266 4.616 4.350 0.000 0.000 0.255 148 T C 2.075 176.787 174.700 0.020 0.000 1.162 148 T CA 0.784 62.950 62.100 0.110 0.000 1.031 148 T CB 0.074 69.016 68.868 0.124 0.000 0.973 148 T HN 0.530 nan 8.240 nan 0.000 0.544 149 I N 0.441 120.953 120.570 -0.098 0.000 2.493 149 I HA -0.058 4.112 4.170 0.000 0.000 0.254 149 I C 0.405 176.394 176.117 -0.213 0.000 1.160 149 I CA 0.565 61.742 61.300 -0.204 0.000 1.445 149 I CB -0.080 37.734 38.000 -0.311 0.000 1.086 149 I HN 0.349 nan 8.210 nan 0.000 0.433 150 H N 1.363 120.438 119.070 0.008 0.000 2.899 150 H HA -0.005 4.551 4.556 0.000 0.000 0.303 150 H C 0.857 176.172 175.328 -0.022 0.000 1.042 150 H CA -0.324 55.715 56.048 -0.015 0.000 1.479 150 H CB 0.606 30.367 29.762 -0.003 0.000 1.493 150 H HN 0.144 nan 8.280 nan 0.000 0.534 151 D N 2.569 123.009 120.400 0.068 0.000 2.123 151 D HA -0.130 4.510 4.640 0.000 0.000 0.196 151 D C 0.680 176.954 176.300 -0.043 0.000 0.992 151 D CA 1.470 55.468 54.000 -0.003 0.000 0.833 151 D CB 0.306 41.077 40.800 -0.047 0.000 0.954 151 D HN 0.641 nan 8.370 nan 0.000 0.455 152 R N -0.613 119.792 120.500 -0.158 0.000 2.564 152 R HA 0.513 4.853 4.340 0.000 0.000 0.284 152 R C -0.976 175.187 176.300 -0.227 0.000 1.031 152 R CA -0.637 55.264 56.100 -0.332 0.000 0.904 152 R CB 1.924 31.553 30.300 -1.118 0.000 1.199 152 R HN -0.010 nan 8.270 nan 0.000 0.443 153 S N 1.297 116.957 115.700 -0.067 0.000 2.727 153 S HA 0.159 4.629 4.470 0.000 0.000 0.278 153 S C -0.334 174.190 174.600 -0.128 0.000 1.186 153 S CA -0.911 57.221 58.200 -0.113 0.000 0.836 153 S CB 1.566 64.737 63.200 -0.048 0.000 1.186 153 S HN 0.723 nan 8.310 nan 0.000 0.499 154 Q N -0.079 119.426 119.800 -0.491 0.000 2.212 154 Q HA 0.205 4.546 4.340 0.000 0.000 0.213 154 Q C -0.639 175.058 176.000 -0.505 0.000 0.874 154 Q CA 0.114 55.668 55.803 -0.415 0.000 0.965 154 Q CB -0.688 27.832 28.738 -0.363 0.000 1.074 154 Q HN 0.817 nan 8.270 nan 0.000 0.473 155 Y N -0.080 120.258 120.300 0.064 0.000 2.557 155 Y HA 0.400 4.950 4.550 0.000 0.000 0.247 155 Y C 0.525 176.446 175.900 0.035 0.000 1.164 155 Y CA -0.808 57.308 58.100 0.028 0.000 1.218 155 Y CB 0.551 39.012 38.460 0.003 0.000 1.210 155 Y HN -0.051 nan 8.280 nan 0.000 0.529 156 R N 1.599 122.173 120.500 0.123 0.000 2.459 156 R HA 0.764 5.104 4.340 0.000 0.000 0.281 156 R C -0.361 175.983 176.300 0.073 0.000 1.050 156 R CA -0.218 55.953 56.100 0.117 0.000 1.055 156 R CB 1.293 31.693 30.300 0.166 0.000 1.045 156 R HN 0.212 nan 8.270 nan 0.000 0.495 157 A N 2.173 125.020 122.820 0.045 0.000 2.594 157 A HA 0.385 4.705 4.320 0.000 0.000 0.295 157 A C -1.517 176.067 177.584 0.001 0.000 1.071 157 A CA -0.772 51.266 52.037 0.002 0.000 0.685 157 A CB 1.506 20.494 19.000 -0.019 0.000 1.285 157 A HN 0.546 nan 8.150 nan 0.000 0.405 158 L N 3.306 124.515 121.223 -0.023 0.000 2.278 158 L HA 0.711 5.051 4.340 0.000 0.000 0.287 158 L C -0.276 176.586 176.870 -0.013 0.000 1.072 158 L CA 0.017 54.863 54.840 0.009 0.000 0.819 158 L CB -0.184 41.891 42.059 0.028 0.000 1.176 158 L HN 0.611 nan 8.230 nan 0.000 0.435 159 I N 1.325 121.903 120.570 0.013 0.000 3.023 159 I HA 0.817 4.987 4.170 0.000 0.000 0.312 159 I C -0.246 175.839 176.117 -0.053 0.000 1.056 159 I CA -0.751 60.552 61.300 0.006 0.000 1.033 159 I CB 2.020 40.047 38.000 0.045 0.000 1.233 159 I HN 0.573 nan 8.210 nan 0.000 0.462 160 S N 1.569 117.209 115.700 -0.100 0.000 2.541 160 S HA 0.802 5.272 4.470 0.000 0.000 0.280 160 S C -1.809 172.745 174.600 -0.077 0.000 1.112 160 S CA -0.496 57.446 58.200 -0.431 0.000 0.925 160 S CB 1.146 63.978 63.200 -0.614 0.000 1.067 160 S HN 0.827 nan 8.310 nan 0.000 0.479 161 W N 2.881 123.992 121.300 -0.315 0.000 3.137 161 W HA 0.688 5.348 4.660 0.000 0.000 0.324 161 W C -3.209 173.171 176.519 -0.231 0.000 1.253 161 W CA -1.961 55.257 57.345 -0.213 0.000 1.183 161 W CB -0.155 29.215 29.460 -0.150 0.000 1.424 161 W HN 0.400 nan 8.180 nan 0.000 0.566 162 P HA 0.042 nan 4.420 nan 0.000 0.269 162 P C -0.331 176.690 177.300 -0.465 0.000 1.209 162 P CA -0.044 62.896 63.100 -0.266 0.000 0.776 162 P CB 1.036 32.652 31.700 -0.140 0.000 0.876 163 L N 2.938 123.783 121.223 -0.629 0.000 2.628 163 L HA -0.063 4.277 4.340 0.000 0.000 0.274 163 L C 0.569 177.000 176.870 -0.732 0.000 1.209 163 L CA 1.349 55.571 54.840 -1.030 0.000 0.930 163 L CB -0.831 40.794 42.059 -0.723 0.000 1.183 163 L HN 0.549 nan 8.230 nan 0.000 0.492 164 S N 1.507 116.639 115.700 -0.946 0.000 3.361 164 S HA -0.189 4.281 4.470 0.000 0.000 0.288 164 S C 0.592 175.190 174.600 -0.004 0.000 1.269 164 S CA 1.039 59.079 58.200 -0.266 0.000 0.976 164 S CB -1.771 61.303 63.200 -0.209 0.000 1.162 164 S HN 0.795 nan 8.310 nan 0.000 0.643 165 S N 2.521 118.264 115.700 0.071 0.000 2.632 165 S HA 0.562 5.032 4.470 0.000 0.000 0.271 165 S C -1.836 172.933 174.600 0.281 0.000 1.260 165 S CA -0.997 57.303 58.200 0.166 0.000 1.010 165 S CB 0.945 64.250 63.200 0.175 0.000 0.965 165 S HN 0.282 nan 8.310 nan 0.000 0.534 166 P HA 0.277 nan 4.420 nan 0.000 0.276 166 P C -2.857 174.047 177.300 -0.659 0.000 1.252 166 P CA -2.161 60.857 63.100 -0.137 0.000 0.802 166 P CB -0.179 31.459 31.700 -0.103 0.000 1.035 167 P HA 0.076 nan 4.420 nan 0.000 0.260 167 P C 0.196 177.053 177.300 -0.739 0.000 1.651 167 P CA 0.223 62.372 63.100 -1.585 0.000 1.139 167 P CB -0.253 30.317 31.700 -1.885 0.000 1.756 168 T N 2.045 116.300 114.554 -0.498 0.000 5.471 168 T HA -0.042 4.308 4.350 0.000 0.000 0.311 168 T C 0.658 175.126 174.700 -0.387 0.000 0.900 168 T CA 0.288 62.169 62.100 -0.366 0.000 1.367 168 T CB -0.861 67.869 68.868 -0.230 0.000 1.584 168 T HN 0.216 nan 8.240 nan 0.000 0.338 169 Y N 2.105 122.358 120.300 -0.077 0.000 4.468 169 Y HA -0.327 4.223 4.550 0.000 0.000 0.286 169 Y C 1.438 177.308 175.900 -0.050 0.000 0.913 169 Y CA 1.444 59.509 58.100 -0.057 0.000 2.313 169 Y CB -2.234 36.196 38.460 -0.051 0.000 1.337 169 Y HN 0.719 nan 8.280 nan 0.000 0.539 170 N N -1.998 116.722 118.700 0.033 0.000 2.238 170 N HA 0.270 5.010 4.740 0.000 0.000 0.235 170 N C -0.239 175.285 175.510 0.024 0.000 1.209 170 N CA 0.027 53.097 53.050 0.033 0.000 0.879 170 N CB 0.589 39.099 38.487 0.039 0.000 1.136 170 N HN 0.016 nan 8.380 nan 0.000 0.517 171 S N 1.038 116.729 115.700 -0.014 0.000 2.654 171 S HA 0.386 4.857 4.470 0.000 0.000 0.283 171 S C -0.583 174.009 174.600 -0.012 0.000 1.180 171 S CA -0.768 57.434 58.200 0.005 0.000 1.021 171 S CB 1.717 64.881 63.200 -0.061 0.000 1.018 171 S HN 0.331 nan 8.310 nan 0.000 0.532 172 R N 1.795 122.284 120.500 -0.018 0.000 2.532 172 R HA 0.444 4.784 4.340 0.000 0.000 0.297 172 R C -1.939 174.320 176.300 -0.068 0.000 0.984 172 R CA -0.432 55.639 56.100 -0.047 0.000 0.884 172 R CB 0.959 31.224 30.300 -0.058 0.000 1.182 172 R HN 0.466 nan 8.270 nan 0.000 0.442 173 V N 5.304 125.172 119.914 -0.078 0.000 2.455 173 V HA 0.107 4.227 4.120 0.000 0.000 0.273 173 V C 0.989 176.978 176.094 -0.175 0.000 1.045 173 V CA -0.168 62.066 62.300 -0.110 0.000 0.976 173 V CB 1.448 33.210 31.823 -0.102 0.000 0.993 173 V HN 0.805 nan 8.190 nan 0.000 0.475 174 E N 2.671 122.754 120.200 -0.196 0.000 2.075 174 E HA 0.064 4.414 4.350 0.000 0.000 0.190 174 E C 0.539 176.779 176.600 -0.601 0.000 0.969 174 E CA 0.987 57.219 56.400 -0.280 0.000 0.815 174 E CB 0.342 29.978 29.700 -0.108 0.000 0.776 174 E HN 0.894 nan 8.360 nan 0.000 0.457 175 c N -0.718 117.580 118.600 -0.502 0.000 3.314 175 c HA 0.618 5.188 4.570 0.000 0.000 0.344 175 c C -0.556 173.367 174.090 -0.278 0.000 1.461 175 c CA -1.286 54.654 56.329 -0.648 0.000 1.249 175 c CB 0.708 42.725 42.510 -0.821 0.000 1.632 175 c HN 0.035 nan 8.230 nan 0.000 0.452 176 I N 2.150 122.627 120.570 -0.156 0.000 2.359 176 I HA 0.762 4.932 4.170 0.000 0.000 0.294 176 I C 0.735 176.799 176.117 -0.088 0.000 0.987 176 I CA 0.963 62.219 61.300 -0.074 0.000 1.225 176 I CB 0.489 38.477 38.000 -0.020 0.000 1.366 176 I HN 1.371 nan 8.210 nan 0.000 0.466 177 G N 6.305 115.050 108.800 -0.090 0.000 2.336 177 G HA2 0.113 4.073 3.960 0.000 0.000 0.300 177 G HA3 0.113 4.073 3.960 0.000 0.000 0.300 177 G C -0.902 173.960 174.900 -0.062 0.000 1.375 177 G CA -0.665 44.309 45.100 -0.209 0.000 0.885 177 G HN 0.636 nan 8.290 nan 0.000 0.599 178 W N 0.069 121.378 121.300 0.014 0.000 2.991 178 W HA 0.609 5.269 4.660 0.000 0.000 0.391 178 W C 0.123 176.673 176.519 0.051 0.000 1.054 178 W CA 0.079 57.441 57.345 0.028 0.000 1.856 178 W CB 0.186 29.654 29.460 0.014 0.000 1.132 178 W HN 0.975 nan 8.180 nan 0.000 0.601 179 S N 1.725 117.520 115.700 0.159 0.000 2.535 179 S HA 0.597 5.067 4.470 0.000 0.000 0.272 179 S C -0.705 173.928 174.600 0.054 0.000 1.149 179 S CA 0.008 58.314 58.200 0.177 0.000 0.888 179 S CB 1.449 64.784 63.200 0.224 0.000 1.110 179 S HN 0.250 nan 8.310 nan 0.000 0.463 180 S N 1.979 117.729 115.700 0.084 0.000 2.656 180 S HA 0.884 5.354 4.470 0.000 0.000 0.273 180 S C -0.807 173.783 174.600 -0.017 0.000 1.168 180 S CA -0.566 57.666 58.200 0.054 0.000 0.817 180 S CB 1.583 64.864 63.200 0.135 0.000 1.146 180 S HN 1.058 nan 8.310 nan 0.000 0.475 181 T N -0.025 114.498 114.554 -0.050 0.000 2.885 181 T HA 0.731 5.081 4.350 0.000 0.000 0.322 181 T C -1.794 172.864 174.700 -0.071 0.000 1.387 181 T CA -0.177 61.821 62.100 -0.170 0.000 1.041 181 T CB 1.599 70.344 68.868 -0.206 0.000 1.287 181 T HN 1.283 nan 8.240 nan 0.000 0.491 182 S N 1.345 116.986 115.700 -0.099 0.000 2.533 182 S HA 0.807 5.277 4.470 0.000 0.000 0.271 182 S C -1.102 173.457 174.600 -0.069 0.000 1.143 182 S CA -0.342 57.823 58.200 -0.058 0.000 0.891 182 S CB 0.345 63.503 63.200 -0.071 0.000 1.105 182 S HN 1.411 nan 8.310 nan 0.000 0.468 183 c N 2.657 121.271 118.600 0.023 0.000 3.307 183 c HA 0.669 5.239 4.570 0.000 0.000 0.333 183 c C -1.223 172.983 174.090 0.193 0.000 1.291 183 c CA -0.852 55.544 56.329 0.112 0.000 1.273 183 c CB 0.945 43.535 42.510 0.133 0.000 1.580 183 c HN 1.005 nan 8.230 nan 0.000 0.481 184 H N 1.579 120.765 119.070 0.193 0.000 2.504 184 H HA 0.332 4.888 4.556 0.000 0.000 0.322 184 H C -0.015 175.526 175.328 0.355 0.000 1.055 184 H CA 0.431 56.597 56.048 0.197 0.000 1.231 184 H CB 1.888 31.679 29.762 0.048 0.000 1.417 184 H HN 0.952 nan 8.280 nan 0.000 0.472 185 D N 2.509 123.070 120.400 0.268 0.000 2.355 185 D HA 0.096 4.736 4.640 0.000 0.000 0.218 185 D C 1.493 178.151 176.300 0.596 0.000 1.004 185 D CA 0.798 55.069 54.000 0.452 0.000 0.880 185 D CB 0.559 41.655 40.800 0.492 0.000 0.911 185 D HN 0.837 nan 8.370 nan 0.000 0.528 186 G N 0.013 109.182 108.800 0.615 0.000 2.541 186 G HA2 -0.276 3.684 3.960 0.000 0.000 0.201 186 G HA3 -0.276 3.684 3.960 0.000 0.000 0.201 186 G C 1.191 176.249 174.900 0.264 0.000 1.026 186 G CA 0.110 45.575 45.100 0.609 0.000 0.687 186 G HN 0.338 nan 8.290 nan 0.000 0.492 187 K N -0.453 119.976 120.400 0.048 0.000 2.108 187 K HA 0.415 4.735 4.320 0.000 0.000 0.204 187 K C 1.320 177.830 176.600 -0.149 0.000 1.036 187 K CA 1.436 57.668 56.287 -0.091 0.000 0.965 187 K CB 0.223 32.557 32.500 -0.278 0.000 0.804 187 K HN 0.344 nan 8.250 nan 0.000 0.454 188 T N -0.842 113.488 114.554 -0.374 0.000 2.572 188 T HA 0.404 4.754 4.350 0.000 0.000 0.274 188 T C -1.737 172.452 174.700 -0.852 0.000 0.949 188 T CA -0.881 60.854 62.100 -0.609 0.000 1.126 188 T CB 1.192 69.774 68.868 -0.476 0.000 1.478 188 T HN 0.281 nan 8.240 nan 0.000 0.492 189 R N 0.509 120.719 120.500 -0.483 0.000 2.795 189 R HA 0.751 5.091 4.340 0.000 0.000 0.275 189 R C -0.866 175.434 176.300 0.000 0.000 0.981 189 R CA -0.893 55.092 56.100 -0.192 0.000 0.917 189 R CB 1.503 31.799 30.300 -0.006 0.000 1.202 189 R HN 0.629 nan 8.270 nan 0.000 0.469 190 M N 2.422 122.112 119.600 0.150 0.000 2.188 190 M HA 0.344 4.824 4.480 0.000 0.000 0.357 190 M C -1.198 175.159 176.300 0.096 0.000 1.204 190 M CA 0.060 55.474 55.300 0.189 0.000 1.095 190 M CB 1.480 34.183 32.600 0.172 0.000 1.604 190 M HN 0.837 nan 8.290 nan 0.000 0.464 191 S N 5.531 121.290 115.700 0.098 0.000 2.547 191 S HA 0.666 5.136 4.470 0.000 0.000 0.281 191 S C -1.015 173.618 174.600 0.055 0.000 1.118 191 S CA -0.690 57.540 58.200 0.050 0.000 0.947 191 S CB 1.506 64.717 63.200 0.020 0.000 1.053 191 S HN 0.686 nan 8.310 nan 0.000 0.482 192 I N 1.855 122.435 120.570 0.017 0.000 2.447 192 I HA 0.441 4.611 4.170 0.000 0.000 0.287 192 I C -0.827 175.299 176.117 0.015 0.000 1.023 192 I CA -0.454 60.867 61.300 0.035 0.000 1.083 192 I CB 1.504 39.509 38.000 0.008 0.000 1.245 192 I HN 0.492 nan 8.210 nan 0.000 0.434 193 c N 6.722 125.329 118.600 0.011 0.000 2.411 193 c HA 0.659 5.229 4.570 0.000 0.000 0.330 193 c C 0.167 174.183 174.090 -0.123 0.000 1.224 193 c CA -0.534 55.757 56.329 -0.064 0.000 1.770 193 c CB 1.198 43.648 42.510 -0.100 0.000 2.297 193 c HN 0.556 nan 8.230 nan 0.000 0.507 194 I N 1.934 122.335 120.570 -0.281 0.000 2.603 194 I HA 0.666 4.836 4.170 0.000 0.000 0.300 194 I C 0.129 175.678 176.117 -0.947 0.000 1.017 194 I CA 0.209 61.217 61.300 -0.486 0.000 1.098 194 I CB 1.902 39.631 38.000 -0.452 0.000 1.279 194 I HN 0.656 nan 8.210 nan 0.000 0.437 195 S N 2.247 117.414 115.700 -0.889 0.000 2.656 195 S HA 0.912 5.382 4.470 0.000 0.000 0.273 195 S C -0.639 173.790 174.600 -0.284 0.000 1.168 195 S CA 0.206 57.926 58.200 -0.800 0.000 0.817 195 S CB 1.825 64.816 63.200 -0.349 0.000 1.146 195 S HN 1.333 nan 8.310 nan 0.000 0.475 196 G N 1.643 110.519 108.800 0.128 0.000 2.541 196 G HA2 0.060 4.020 3.960 0.000 0.000 0.686 196 G HA3 0.060 4.020 3.960 0.000 0.000 0.686 196 G C -3.445 171.666 174.900 0.353 0.000 1.286 196 G CA -0.653 44.565 45.100 0.196 0.000 0.894 196 G HN 0.708 nan 8.290 nan 0.000 0.575 197 P HA 0.166 nan 4.420 nan 0.000 0.269 197 P C 0.966 178.335 177.300 0.116 0.000 1.217 197 P CA -0.113 63.044 63.100 0.095 0.000 0.783 197 P CB 0.256 31.980 31.700 0.040 0.000 0.898 198 N N 1.193 119.909 118.700 0.027 0.000 2.364 198 N HA -0.148 4.592 4.740 0.000 0.000 0.183 198 N C 0.843 176.365 175.510 0.019 0.000 1.022 198 N CA 0.595 53.653 53.050 0.013 0.000 0.883 198 N CB -0.322 38.129 38.487 -0.061 0.000 0.965 198 N HN 0.552 nan 8.380 nan 0.000 0.438 199 N N -0.490 118.216 118.700 0.010 0.000 2.230 199 N HA 0.025 4.765 4.740 0.000 0.000 0.202 199 N C -0.309 175.199 175.510 -0.004 0.000 1.119 199 N CA 0.197 53.245 53.050 -0.004 0.000 0.851 199 N CB 0.345 38.828 38.487 -0.007 0.000 0.990 199 N HN -0.059 nan 8.380 nan 0.000 0.497 200 N N 0.092 118.797 118.700 0.008 0.000 2.581 200 N HA 0.251 4.991 4.740 0.000 0.000 0.274 200 N C -1.335 174.176 175.510 0.001 0.000 1.629 200 N CA -0.182 52.867 53.050 -0.003 0.000 0.884 200 N CB 1.027 39.516 38.487 0.004 0.000 1.423 200 N HN 0.351 nan 8.380 nan 0.000 0.507 201 A N -0.128 122.690 122.820 -0.004 0.000 2.304 201 A HA 0.793 5.113 4.320 0.000 0.000 0.271 201 A C 0.176 177.693 177.584 -0.113 0.000 1.091 201 A CA 0.047 52.072 52.037 -0.020 0.000 0.812 201 A CB 0.607 19.623 19.000 0.027 0.000 1.056 201 A HN 0.167 nan 8.150 nan 0.000 0.489 202 S N -0.856 114.750 115.700 -0.156 0.000 2.570 202 S HA 0.752 5.222 4.470 0.000 0.000 0.286 202 S C -0.489 173.997 174.600 -0.190 0.000 1.099 202 S CA -0.023 58.085 58.200 -0.154 0.000 0.913 202 S CB 1.894 65.032 63.200 -0.102 0.000 1.085 202 S HN 1.422 nan 8.310 nan 0.000 0.480 203 A N 1.384 124.108 122.820 -0.159 0.000 2.331 203 A HA 0.799 5.119 4.320 0.000 0.000 0.320 203 A C -0.783 176.770 177.584 -0.053 0.000 1.138 203 A CA -0.771 51.202 52.037 -0.107 0.000 0.790 203 A CB 1.070 20.012 19.000 -0.096 0.000 1.206 203 A HN 0.841 nan 8.150 nan 0.000 0.470 204 V N 4.000 123.923 119.914 0.015 0.000 2.540 204 V HA 0.660 4.780 4.120 0.000 0.000 0.302 204 V C -1.078 175.101 176.094 0.142 0.000 1.035 204 V CA -0.696 61.625 62.300 0.035 0.000 0.873 204 V CB 1.245 33.084 31.823 0.027 0.000 0.992 204 V HN 0.680 nan 8.190 nan 0.000 0.428 205 I N 7.595 128.179 120.570 0.023 0.000 2.322 205 I HA 0.331 4.501 4.170 0.000 0.000 0.292 205 I C -0.588 175.569 176.117 0.067 0.000 1.060 205 I CA 0.315 61.605 61.300 -0.017 0.000 1.309 205 I CB 0.673 38.493 38.000 -0.299 0.000 1.415 205 I HN 0.612 nan 8.210 nan 0.000 0.492 206 W N 7.188 128.458 121.300 -0.051 0.000 2.322 206 W HA 0.320 4.980 4.660 0.000 0.000 0.307 206 W C -0.394 176.164 176.519 0.065 0.000 1.220 206 W CA -0.288 57.058 57.345 0.001 0.000 1.210 206 W CB 0.430 29.887 29.460 -0.006 0.000 1.223 206 W HN 0.284 nan 8.180 nan 0.000 0.511 207 Y N 3.998 124.352 120.300 0.090 0.000 2.350 207 Y HA 0.250 4.800 4.550 0.000 0.000 0.338 207 Y C 0.444 176.384 175.900 0.067 0.000 0.961 207 Y CA -2.051 56.083 58.100 0.056 0.000 1.100 207 Y CB 0.940 39.413 38.460 0.022 0.000 1.179 207 Y HN 0.627 nan 8.280 nan 0.000 0.454 208 N N 4.505 122.962 118.700 -0.405 0.000 2.727 208 N HA -0.245 4.495 4.740 0.000 0.000 0.251 208 N C -0.418 175.059 175.510 -0.055 0.000 1.040 208 N CA 1.220 54.073 53.050 -0.329 0.000 0.712 208 N CB -0.470 37.733 38.487 -0.474 0.000 0.912 208 N HN 0.852 nan 8.380 nan 0.000 0.545 209 R N -2.064 118.483 120.500 0.080 0.000 3.610 209 R HA -0.258 4.082 4.340 0.000 0.000 0.274 209 R C -0.496 175.996 176.300 0.320 0.000 1.123 209 R CA 1.513 57.755 56.100 0.237 0.000 0.747 209 R CB -1.659 28.707 30.300 0.110 0.000 1.149 209 R HN 0.633 nan 8.270 nan 0.000 0.471 210 R N 0.177 120.796 120.500 0.199 0.000 2.673 210 R HA 0.347 4.687 4.340 0.000 0.000 0.281 210 R C -2.498 173.586 176.300 -0.360 0.000 0.991 210 R CA -1.940 54.118 56.100 -0.070 0.000 0.896 210 R CB 2.458 32.722 30.300 -0.060 0.000 1.201 210 R HN -0.139 nan 8.270 nan 0.000 0.457 211 P HA 0.034 nan 4.420 nan 0.000 0.281 211 P C -0.077 176.985 177.300 -0.396 0.000 1.286 211 P CA 0.003 62.535 63.100 -0.946 0.000 0.772 211 P CB 1.401 32.428 31.700 -1.121 0.000 0.862 212 V N 3.183 122.957 119.914 -0.234 0.000 2.484 212 V HA 0.096 4.216 4.120 0.000 0.000 0.236 212 V C 1.149 177.194 176.094 -0.082 0.000 1.062 212 V CA 1.562 63.805 62.300 -0.096 0.000 1.081 212 V CB -0.247 31.575 31.823 -0.002 0.000 0.751 212 V HN 0.509 nan 8.190 nan 0.000 0.484 213 T N 1.380 115.890 114.554 -0.073 0.000 2.907 213 T HA 0.588 4.938 4.350 0.000 0.000 0.292 213 T C -1.245 173.426 174.700 -0.049 0.000 1.043 213 T CA -0.583 61.500 62.100 -0.029 0.000 1.003 213 T CB 1.920 70.815 68.868 0.045 0.000 1.084 213 T HN 0.460 nan 8.240 nan 0.000 0.483 214 E N 1.927 122.109 120.200 -0.031 0.000 2.369 214 E HA 0.645 4.995 4.350 0.000 0.000 0.270 214 E C -1.307 175.273 176.600 -0.034 0.000 0.909 214 E CA -1.015 55.360 56.400 -0.041 0.000 0.775 214 E CB 2.037 31.706 29.700 -0.051 0.000 1.270 214 E HN 0.501 nan 8.360 nan 0.000 0.445 215 I N 1.432 121.958 120.570 -0.073 0.000 2.512 215 I HA 0.254 4.424 4.170 0.000 0.000 0.287 215 I C 0.264 176.324 176.117 -0.094 0.000 1.069 215 I CA -0.673 60.573 61.300 -0.090 0.000 1.056 215 I CB 1.832 39.697 38.000 -0.225 0.000 1.229 215 I HN 0.434 nan 8.210 nan 0.000 0.429 216 N N 2.728 121.402 118.700 -0.044 0.000 2.347 216 N HA 0.160 4.900 4.740 0.000 0.000 0.253 216 N C -0.103 175.364 175.510 -0.072 0.000 1.274 216 N CA -0.029 52.990 53.050 -0.052 0.000 0.941 216 N CB 1.171 39.649 38.487 -0.015 0.000 1.200 216 N HN 0.546 nan 8.380 nan 0.000 0.514 217 T N -0.337 114.145 114.554 -0.120 0.000 2.899 217 T HA 0.168 4.518 4.350 0.000 0.000 0.295 217 T C 0.667 175.324 174.700 -0.072 0.000 1.033 217 T CA -0.116 61.834 62.100 -0.250 0.000 1.084 217 T CB 0.155 68.897 68.868 -0.209 0.000 0.979 217 T HN 0.662 nan 8.240 nan 0.000 0.532 218 W N 2.301 123.557 121.300 -0.074 0.000 2.865 218 W HA 0.641 5.301 4.660 0.000 0.000 0.300 218 W C 0.961 177.465 176.519 -0.025 0.000 1.096 218 W CA 0.095 57.404 57.345 -0.061 0.000 1.524 218 W CB -0.068 29.330 29.460 -0.104 0.000 0.991 218 W HN 0.657 nan 8.180 nan 0.000 0.571 219 A N 0.813 123.613 122.820 -0.033 0.000 2.603 219 A HA 0.425 4.745 4.320 0.000 0.000 0.277 219 A C 1.067 178.623 177.584 -0.046 0.000 1.158 219 A CA -0.494 51.559 52.037 0.028 0.000 0.962 219 A CB -0.367 18.674 19.000 0.068 0.000 1.189 219 A HN 0.172 nan 8.150 nan 0.000 0.552 220 R N -0.274 120.176 120.500 -0.084 0.000 3.502 220 R HA -0.203 4.137 4.340 0.000 0.000 0.266 220 R C -0.437 175.831 176.300 -0.053 0.000 1.077 220 R CA 1.042 57.105 56.100 -0.062 0.000 0.718 220 R CB -1.643 28.643 30.300 -0.022 0.000 1.120 220 R HN 0.518 nan 8.270 nan 0.000 0.457 221 N N 0.541 119.197 118.700 -0.074 0.000 2.701 221 N HA 0.147 4.887 4.740 0.000 0.000 0.258 221 N C -0.512 174.976 175.510 -0.036 0.000 1.262 221 N CA -0.563 52.462 53.050 -0.041 0.000 0.780 221 N CB 0.495 38.965 38.487 -0.028 0.000 1.380 221 N HN 0.256 nan 8.380 nan 0.000 0.548 222 I N 1.367 121.938 120.570 0.001 0.000 6.400 222 I HA -0.329 3.841 4.170 0.000 0.000 0.126 222 I C -0.086 176.090 176.117 0.099 0.000 1.494 222 I CA 0.080 61.434 61.300 0.090 0.000 2.484 222 I CB -0.700 37.307 38.000 0.012 0.000 2.837 222 I HN 0.395 nan 8.210 nan 0.000 0.286 223 L N 6.594 127.835 121.223 0.031 0.000 2.534 223 L HA 0.309 4.649 4.340 0.000 0.000 0.271 223 L C 0.598 177.523 176.870 0.092 0.000 1.178 223 L CA 0.766 55.529 54.840 -0.128 0.000 0.907 223 L CB 0.325 42.169 42.059 -0.357 0.000 1.164 223 L HN 0.370 nan 8.230 nan 0.000 0.482 224 R N 2.891 123.462 120.500 0.118 0.000 2.930 224 R HA 0.873 5.213 4.340 0.000 0.000 0.257 224 R C -0.381 176.008 176.300 0.149 0.000 1.107 224 R CA -0.698 55.514 56.100 0.186 0.000 0.999 224 R CB 1.469 31.876 30.300 0.179 0.000 1.209 224 R HN 0.662 nan 8.270 nan 0.000 0.486 225 T N -1.608 112.985 114.554 0.065 0.000 2.647 225 T HA 0.147 4.497 4.350 0.000 0.000 0.295 225 T C 0.380 175.023 174.700 -0.095 0.000 1.126 225 T CA -0.481 61.558 62.100 -0.101 0.000 1.040 225 T CB 1.249 69.955 68.868 -0.270 0.000 1.472 225 T HN 0.571 nan 8.240 nan 0.000 0.500 226 Q N 0.168 119.857 119.800 -0.185 0.000 2.118 226 Q HA -0.159 4.181 4.340 0.000 0.000 0.211 226 Q C -0.019 175.910 176.000 -0.119 0.000 0.998 226 Q CA 2.246 57.954 55.803 -0.159 0.000 0.872 226 Q CB -0.055 28.552 28.738 -0.218 0.000 0.925 226 Q HN 0.622 nan 8.270 nan 0.000 0.414 227 E N -0.661 119.472 120.200 -0.111 0.000 2.722 227 E HA -0.176 4.174 4.350 0.000 0.000 0.265 227 E C -0.799 175.657 176.600 -0.239 0.000 1.081 227 E CA 1.196 57.571 56.400 -0.042 0.000 0.781 227 E CB -2.244 27.555 29.700 0.165 0.000 1.372 227 E HN 0.459 nan 8.360 nan 0.000 0.423 228 S N -1.925 113.364 115.700 -0.684 0.000 2.636 228 S HA 0.463 4.933 4.470 0.000 0.000 0.266 228 S C -0.323 173.823 174.600 -0.756 0.000 1.147 228 S CA -0.908 56.850 58.200 -0.737 0.000 0.815 228 S CB 1.564 64.713 63.200 -0.085 0.000 1.119 228 S HN 0.220 nan 8.310 nan 0.000 0.470 229 E N -0.187 119.764 120.200 -0.416 0.000 2.383 229 E HA 0.486 4.836 4.350 0.000 0.000 0.264 229 E C 0.460 176.991 176.600 -0.115 0.000 1.050 229 E CA -0.958 55.308 56.400 -0.224 0.000 0.896 229 E CB 0.203 29.886 29.700 -0.028 0.000 0.982 229 E HN 0.823 nan 8.360 nan 0.000 0.424 230 c N 1.216 119.771 118.600 -0.076 0.000 2.480 230 c HA 0.738 5.308 4.570 0.000 0.000 0.344 230 c C 0.184 174.298 174.090 0.039 0.000 1.380 230 c CA -0.900 55.413 56.329 -0.025 0.000 2.386 230 c CB 0.007 42.519 42.510 0.003 0.000 2.210 230 c HN 0.588 nan 8.230 nan 0.000 0.640 231 V N -0.217 119.729 119.914 0.054 0.000 2.760 231 V HA 0.526 4.646 4.120 0.000 0.000 0.309 231 V C -0.258 175.904 176.094 0.113 0.000 1.077 231 V CA -0.215 62.133 62.300 0.079 0.000 0.910 231 V CB 1.296 33.135 31.823 0.027 0.000 1.008 231 V HN 1.202 nan 8.190 nan 0.000 0.424 232 c N 2.491 121.184 118.600 0.156 0.000 2.529 232 c HA 0.793 5.363 4.570 0.000 0.000 0.329 232 c C -0.369 173.836 174.090 0.191 0.000 1.194 232 c CA -0.609 55.828 56.329 0.180 0.000 1.779 232 c CB 1.135 43.782 42.510 0.228 0.000 2.322 232 c HN 1.032 nan 8.230 nan 0.000 0.500 233 H N 1.360 120.469 119.070 0.064 0.000 3.172 233 H HA 0.352 4.908 4.556 0.000 0.000 0.322 233 H C 0.099 175.422 175.328 -0.009 0.000 1.003 233 H CA 0.271 56.345 56.048 0.043 0.000 1.466 233 H CB 0.254 30.035 29.762 0.031 0.000 1.673 233 H HN 0.720 nan 8.280 nan 0.000 0.512 234 N N 3.654 122.144 118.700 -0.350 0.000 2.741 234 N HA -0.193 4.547 4.740 0.000 0.000 0.250 234 N C 0.972 176.081 175.510 -0.668 0.000 1.115 234 N CA 2.193 55.011 53.050 -0.386 0.000 0.724 234 N CB -1.186 37.063 38.487 -0.396 0.000 1.090 234 N HN 1.298 nan 8.380 nan 0.000 0.558 235 G N -3.256 105.171 108.800 -0.621 0.000 2.213 235 G HA2 -0.233 3.727 3.960 0.000 0.000 0.226 235 G HA3 -0.233 3.727 3.960 0.000 0.000 0.226 235 G C -0.035 174.724 174.900 -0.235 0.000 0.992 235 G CA 0.059 44.667 45.100 -0.820 0.000 0.632 235 G HN 0.764 nan 8.290 nan 0.000 0.511 236 V N 1.226 121.078 119.914 -0.103 0.000 2.432 236 V HA 0.514 4.634 4.120 0.000 0.000 0.275 236 V C 0.420 176.598 176.094 0.140 0.000 1.043 236 V CA -0.196 62.133 62.300 0.049 0.000 0.925 236 V CB 1.423 33.284 31.823 0.064 0.000 0.985 236 V HN 0.494 nan 8.190 nan 0.000 0.466 237 c N 7.504 126.224 118.600 0.200 0.000 2.437 237 c HA 0.398 4.968 4.570 0.000 0.000 0.307 237 c C -2.329 171.873 174.090 0.187 0.000 1.093 237 c CA -1.526 54.925 56.329 0.203 0.000 1.463 237 c CB 0.592 43.238 42.510 0.228 0.000 1.926 237 c HN 0.631 nan 8.230 nan 0.000 0.420 238 P HA 0.229 nan 4.420 nan 0.000 0.268 238 P C -0.608 176.646 177.300 -0.076 0.000 1.204 238 P CA 0.502 63.531 63.100 -0.118 0.000 0.768 238 P CB 1.108 32.714 31.700 -0.157 0.000 0.842 239 V N 4.201 124.051 119.914 -0.106 0.000 2.638 239 V HA 0.214 4.334 4.120 0.000 0.000 0.306 239 V C 0.066 176.044 176.094 -0.194 0.000 1.052 239 V CA -0.800 61.434 62.300 -0.110 0.000 0.885 239 V CB 2.569 34.445 31.823 0.089 0.000 0.999 239 V HN 0.231 nan 8.190 nan 0.000 0.424 240 V N 5.517 125.271 119.914 -0.266 0.000 2.394 240 V HA 0.552 4.672 4.120 0.000 0.000 0.282 240 V C -0.628 175.326 176.094 -0.234 0.000 1.031 240 V CA -0.285 61.918 62.300 -0.162 0.000 0.881 240 V CB 1.139 32.874 31.823 -0.147 0.000 0.982 240 V HN 0.650 nan 8.190 nan 0.000 0.451 241 F N 1.777 121.797 119.950 0.117 0.000 2.546 241 F HA 0.710 5.237 4.527 0.000 0.000 0.320 241 F C 0.502 176.432 175.800 0.217 0.000 1.076 241 F CA -0.532 57.574 58.000 0.176 0.000 0.928 241 F CB 2.397 41.605 39.000 0.346 0.000 1.189 241 F HN 0.312 nan 8.300 nan 0.000 0.465 242 T N 1.102 115.848 114.554 0.321 0.000 2.876 242 T HA 0.420 4.770 4.350 0.000 0.000 0.289 242 T C -1.808 172.954 174.700 0.104 0.000 1.014 242 T CA -0.680 61.554 62.100 0.222 0.000 0.986 242 T CB 1.904 70.808 68.868 0.060 0.000 1.021 242 T HN 0.463 nan 8.240 nan 0.000 0.458 243 D N 0.464 120.902 120.400 0.064 0.000 2.879 243 D HA 0.668 5.308 4.640 0.000 0.000 0.236 243 D C 0.066 176.352 176.300 -0.023 0.000 1.171 243 D CA 0.449 54.333 54.000 -0.194 0.000 0.868 243 D CB 1.770 42.058 40.800 -0.853 0.000 1.598 243 D HN 0.973 nan 8.370 nan 0.000 0.497 244 G N 1.122 109.909 108.800 -0.022 0.000 2.384 244 G HA2 0.144 4.105 3.960 0.000 0.000 0.668 244 G HA3 0.144 4.105 3.960 0.000 0.000 0.668 244 G C -0.555 174.372 174.900 0.045 0.000 1.280 244 G CA -0.239 44.876 45.100 0.024 0.000 0.992 244 G HN 0.584 nan 8.290 nan 0.000 0.512 245 S N -0.648 115.068 115.700 0.026 0.000 2.573 245 S HA 0.496 4.966 4.470 0.000 0.000 0.277 245 S C 1.552 176.214 174.600 0.103 0.000 1.346 245 S CA 1.007 59.212 58.200 0.009 0.000 1.034 245 S CB 0.853 63.999 63.200 -0.089 0.000 0.879 245 S HN 2.141 nan 8.310 nan 0.000 0.528 246 A N 3.137 125.994 122.820 0.060 0.000 2.308 246 A HA 0.306 4.626 4.320 0.000 0.000 0.217 246 A C 1.000 178.516 177.584 -0.114 0.000 1.216 246 A CA 0.042 52.139 52.037 0.100 0.000 0.864 246 A CB 0.144 19.216 19.000 0.119 0.000 0.902 246 A HN 0.700 nan 8.150 nan 0.000 0.499 247 T N 0.295 114.741 114.554 -0.179 0.000 3.584 247 T HA 0.544 4.894 4.350 0.000 0.000 0.259 247 T C 0.061 174.432 174.700 -0.549 0.000 1.009 247 T CA 0.475 62.465 62.100 -0.183 0.000 1.103 247 T CB 0.275 69.100 68.868 -0.072 0.000 1.099 247 T HN 0.903 nan 8.240 nan 0.000 0.539 248 G N 1.667 109.856 108.800 -1.018 0.000 2.324 248 G HA2 0.401 4.362 3.960 0.000 0.000 0.293 248 G HA3 0.401 4.362 3.960 0.000 0.000 0.293 248 G C -3.286 170.967 174.900 -1.079 0.000 1.297 248 G CA -0.988 43.189 45.100 -1.539 0.000 0.853 248 G HN -0.081 nan 8.290 nan 0.000 0.535 249 P HA 0.348 nan 4.420 nan 0.000 0.261 249 P C 0.037 177.313 177.300 -0.040 0.000 1.165 249 P CA 1.248 64.210 63.100 -0.230 0.000 0.759 249 P CB 0.776 32.372 31.700 -0.174 0.000 0.772 250 A N 3.073 125.962 122.820 0.115 0.000 2.530 250 A HA 0.512 4.832 4.320 0.000 0.000 0.288 250 A C -0.848 176.823 177.584 0.145 0.000 1.172 250 A CA -0.621 51.490 52.037 0.124 0.000 0.733 250 A CB 1.291 20.381 19.000 0.150 0.000 1.320 250 A HN 0.450 nan 8.150 nan 0.000 0.419 251 E N 1.162 121.482 120.200 0.201 0.000 2.035 251 E HA 0.363 4.713 4.350 0.000 0.000 0.271 251 E C -0.946 175.874 176.600 0.366 0.000 0.953 251 E CA -0.183 56.390 56.400 0.289 0.000 0.777 251 E CB 1.139 31.097 29.700 0.430 0.000 1.104 251 E HN 0.529 nan 8.360 nan 0.000 0.408 252 T N 4.220 118.908 114.554 0.222 0.000 2.845 252 T HA 0.386 4.736 4.350 0.000 0.000 0.288 252 T C 0.004 174.797 174.700 0.156 0.000 0.980 252 T CA -0.628 61.594 62.100 0.203 0.000 1.071 252 T CB 0.691 69.616 68.868 0.095 0.000 0.941 252 T HN 0.276 nan 8.240 nan 0.000 0.487 253 R N 2.246 122.851 120.500 0.175 0.000 2.725 253 R HA 0.573 4.913 4.340 0.000 0.000 0.277 253 R C -1.484 174.888 176.300 0.119 0.000 0.987 253 R CA -1.038 55.087 56.100 0.043 0.000 0.901 253 R CB 1.520 31.644 30.300 -0.293 0.000 1.207 253 R HN 0.381 nan 8.270 nan 0.000 0.463 254 I N 2.205 122.741 120.570 -0.057 0.000 2.321 254 I HA 0.277 4.447 4.170 0.000 0.000 0.291 254 I C -0.696 175.248 176.117 -0.289 0.000 0.998 254 I CA -0.422 60.747 61.300 -0.219 0.000 1.227 254 I CB 0.577 38.296 38.000 -0.468 0.000 1.368 254 I HN 0.380 nan 8.210 nan 0.000 0.466 255 Y N 5.536 125.624 120.300 -0.352 0.000 2.420 255 Y HA 0.511 5.061 4.550 0.000 0.000 0.334 255 Y C -0.865 174.607 175.900 -0.713 0.000 1.094 255 Y CA -0.444 57.391 58.100 -0.442 0.000 1.126 255 Y CB 1.444 39.602 38.460 -0.503 0.000 1.217 255 Y HN 0.357 nan 8.280 nan 0.000 0.462 256 Y N 3.379 123.541 120.300 -0.229 0.000 2.447 256 Y HA 0.404 4.954 4.550 0.000 0.000 0.325 256 Y C -1.032 174.780 175.900 -0.147 0.000 0.976 256 Y CA -1.033 56.986 58.100 -0.135 0.000 1.280 256 Y CB 0.319 38.740 38.460 -0.065 0.000 1.104 256 Y HN 0.371 nan 8.280 nan 0.000 0.486 257 F N 2.227 122.306 119.950 0.215 0.000 2.378 257 F HA 0.587 5.114 4.527 0.000 0.000 0.325 257 F C 0.215 176.053 175.800 0.063 0.000 1.097 257 F CA -1.066 57.017 58.000 0.139 0.000 1.079 257 F CB 1.218 40.286 39.000 0.114 0.000 1.240 257 F HN 0.171 nan 8.300 nan 0.000 0.519 258 K N 0.936 121.450 120.400 0.190 0.000 2.565 258 K HA 0.196 4.516 4.320 0.000 0.000 0.251 258 K C -0.708 175.830 176.600 -0.103 0.000 0.956 258 K CA -0.403 55.897 56.287 0.021 0.000 0.809 258 K CB 1.112 33.597 32.500 -0.025 0.000 1.267 258 K HN 0.786 nan 8.250 nan 0.000 0.438 259 E N 2.115 122.111 120.200 -0.341 0.000 2.539 259 E HA -0.282 4.068 4.350 0.000 0.000 0.253 259 E C 0.465 176.607 176.600 -0.763 0.000 1.145 259 E CA 0.889 56.744 56.400 -0.908 0.000 0.738 259 E CB -1.346 28.168 29.700 -0.311 0.000 1.308 259 E HN 1.160 nan 8.360 nan 0.000 0.409 260 G N 0.076 108.605 108.800 -0.452 0.000 2.184 260 G HA2 -0.378 3.582 3.960 0.000 0.000 0.264 260 G HA3 -0.378 3.582 3.960 0.000 0.000 0.264 260 G C 0.205 175.108 174.900 0.005 0.000 0.975 260 G CA 0.857 45.860 45.100 -0.161 0.000 0.642 260 G HN 0.275 nan 8.290 nan 0.000 0.536 261 K N -0.115 120.330 120.400 0.076 0.000 2.118 261 K HA 0.686 5.006 4.320 0.000 0.000 0.254 261 K C 0.336 177.115 176.600 0.297 0.000 0.961 261 K CA -1.018 55.364 56.287 0.158 0.000 0.876 261 K CB 0.769 33.317 32.500 0.080 0.000 1.077 261 K HN 0.144 nan 8.250 nan 0.000 0.440 262 I N 5.743 126.482 120.570 0.282 0.000 2.322 262 I HA 0.004 4.174 4.170 0.000 0.000 0.292 262 I C 1.162 177.371 176.117 0.154 0.000 1.060 262 I CA -0.110 61.343 61.300 0.255 0.000 1.309 262 I CB 0.634 38.805 38.000 0.285 0.000 1.415 262 I HN 0.596 nan 8.210 nan 0.000 0.492 263 L N 5.304 126.600 121.223 0.121 0.000 2.072 263 L HA -0.008 4.332 4.340 0.000 0.000 0.205 263 L C 0.785 177.680 176.870 0.043 0.000 1.079 263 L CA 1.167 56.047 54.840 0.066 0.000 0.752 263 L CB -0.354 41.730 42.059 0.042 0.000 0.906 263 L HN 0.605 nan 8.230 nan 0.000 0.436 264 K N -0.570 119.878 120.400 0.079 0.000 2.642 264 K HA 0.297 4.617 4.320 0.000 0.000 0.290 264 K C -2.234 174.437 176.600 0.119 0.000 1.006 264 K CA -0.840 55.460 56.287 0.021 0.000 0.869 264 K CB 0.998 33.460 32.500 -0.063 0.000 1.499 264 K HN 0.105 nan 8.250 nan 0.000 0.403 265 W N 1.593 122.765 121.300 -0.213 0.000 3.118 265 W HA 0.689 5.349 4.660 0.000 0.000 0.328 265 W C -1.512 174.845 176.519 -0.270 0.000 1.239 265 W CA -0.574 56.510 57.345 -0.435 0.000 1.176 265 W CB 0.852 29.626 29.460 -1.143 0.000 1.433 265 W HN 0.800 nan 8.180 nan 0.000 0.562 266 E N 1.331 121.637 120.200 0.177 0.000 2.383 266 E HA 0.538 4.888 4.350 0.000 0.000 0.275 266 E C -2.848 173.892 176.600 0.234 0.000 0.918 266 E CA -2.248 54.224 56.400 0.120 0.000 0.764 266 E CB 2.868 32.652 29.700 0.140 0.000 1.252 266 E HN -0.042 nan 8.360 nan 0.000 0.449 267 P HA -0.031 nan 4.420 nan 0.000 0.270 267 P C 0.090 177.519 177.300 0.215 0.000 1.223 267 P CA -0.425 62.779 63.100 0.175 0.000 0.785 267 P CB 0.883 32.664 31.700 0.135 0.000 0.923 268 L N 1.305 122.635 121.223 0.179 0.000 2.499 268 L HA 0.266 4.606 4.340 0.000 0.000 0.273 268 L C -0.082 176.935 176.870 0.244 0.000 1.195 268 L CA 0.161 55.150 54.840 0.249 0.000 0.882 268 L CB 0.041 42.185 42.059 0.142 0.000 1.133 268 L HN 0.472 nan 8.230 nan 0.000 0.483 269 A N 3.856 126.851 122.820 0.292 0.000 2.374 269 A HA 0.846 5.166 4.320 0.000 0.000 0.305 269 A C -0.120 177.471 177.584 0.013 0.000 1.053 269 A CA 0.322 52.380 52.037 0.035 0.000 0.726 269 A CB 1.689 20.587 19.000 -0.170 0.000 1.229 269 A HN 1.103 nan 8.150 nan 0.000 0.431 270 G N -0.002 108.817 108.800 0.032 0.000 2.340 270 G HA2 0.408 4.368 3.960 0.000 0.000 0.282 270 G HA3 0.408 4.368 3.960 0.000 0.000 0.282 270 G C 0.241 175.189 174.900 0.080 0.000 1.312 270 G CA 0.535 45.660 45.100 0.041 0.000 0.942 270 G HN 1.595 nan 8.290 nan 0.000 0.495 271 T N -1.276 113.341 114.554 0.105 0.000 3.122 271 T HA 0.619 4.969 4.350 0.000 0.000 0.250 271 T C 1.052 175.910 174.700 0.263 0.000 1.067 271 T CA 1.318 63.511 62.100 0.155 0.000 0.966 271 T CB 0.328 69.282 68.868 0.144 0.000 1.002 271 T HN 1.894 nan 8.240 nan 0.000 0.542 272 A N 1.343 124.276 122.820 0.188 0.000 2.450 272 A HA 0.531 4.851 4.320 0.000 0.000 0.255 272 A C 1.210 178.943 177.584 0.248 0.000 1.096 272 A CA -0.516 51.606 52.037 0.142 0.000 0.778 272 A CB 0.506 19.475 19.000 -0.051 0.000 1.031 272 A HN 0.168 nan 8.150 nan 0.000 0.494 273 K N 0.228 120.856 120.400 0.379 0.000 2.242 273 K HA 0.092 4.412 4.320 0.000 0.000 0.200 273 K C 0.573 177.460 176.600 0.478 0.000 1.050 273 K CA 1.214 57.733 56.287 0.387 0.000 0.981 273 K CB 0.051 32.741 32.500 0.317 0.000 0.795 273 K HN 0.836 nan 8.250 nan 0.000 0.477 274 H N -1.264 117.978 119.070 0.288 0.000 3.012 274 H HA 0.384 4.940 4.556 0.000 0.000 0.367 274 H C -1.507 173.908 175.328 0.145 0.000 1.211 274 H CA -0.892 55.315 56.048 0.264 0.000 1.139 274 H CB 1.375 31.377 29.762 0.399 0.000 1.838 274 H HN -0.156 nan 8.280 nan 0.000 0.550 275 I N 2.850 123.230 120.570 -0.316 0.000 2.499 275 I HA 0.263 4.433 4.170 0.000 0.000 0.288 275 I C -0.760 175.230 176.117 -0.211 0.000 1.048 275 I CA -0.048 61.149 61.300 -0.173 0.000 1.062 275 I CB 2.009 39.954 38.000 -0.091 0.000 1.238 275 I HN 0.619 nan 8.210 nan 0.000 0.426 276 E N 3.992 124.145 120.200 -0.078 0.000 2.356 276 E HA 0.491 4.841 4.350 0.000 0.000 0.275 276 E C -1.123 175.459 176.600 -0.031 0.000 0.904 276 E CA -0.615 55.769 56.400 -0.028 0.000 0.757 276 E CB 1.455 31.191 29.700 0.059 0.000 1.232 276 E HN 0.491 nan 8.360 nan 0.000 0.442 277 E N 0.692 120.872 120.200 -0.033 0.000 2.197 277 E HA -0.263 4.088 4.350 0.000 0.000 0.184 277 E C -0.772 175.778 176.600 -0.084 0.000 1.439 277 E CA 0.148 56.510 56.400 -0.063 0.000 0.688 277 E CB -1.737 27.902 29.700 -0.100 0.000 1.090 277 E HN 0.341 nan 8.360 nan 0.000 0.341 278 c N 1.263 119.811 118.600 -0.085 0.000 2.662 278 c HA 0.214 4.784 4.570 0.000 0.000 0.420 278 c C 1.159 175.207 174.090 -0.070 0.000 1.314 278 c CA -0.218 56.061 56.329 -0.083 0.000 1.963 278 c CB 0.618 43.068 42.510 -0.101 0.000 2.686 278 c HN 0.432 nan 8.230 nan 0.000 0.609 279 S N 1.297 116.976 115.700 -0.034 0.000 2.478 279 S HA 0.609 5.079 4.470 0.000 0.000 0.312 279 S C -0.484 174.124 174.600 0.013 0.000 1.094 279 S CA -0.460 57.750 58.200 0.016 0.000 1.081 279 S CB 0.689 63.939 63.200 0.084 0.000 1.007 279 S HN 0.874 nan 8.310 nan 0.000 0.475 280 c N 2.842 121.447 118.600 0.009 0.000 2.848 280 c HA 0.931 5.501 4.570 0.000 0.000 0.317 280 c C -1.007 173.110 174.090 0.044 0.000 1.260 280 c CA -1.084 55.209 56.329 -0.059 0.000 1.656 280 c CB 0.581 43.023 42.510 -0.112 0.000 2.174 280 c HN 0.977 nan 8.230 nan 0.000 0.479 281 Y N -1.162 119.100 120.300 -0.063 0.000 2.638 281 Y HA 0.831 5.381 4.550 0.000 0.000 0.335 281 Y C -0.340 175.539 175.900 -0.035 0.000 1.155 281 Y CA -0.904 57.173 58.100 -0.039 0.000 1.046 281 Y CB 1.006 39.445 38.460 -0.035 0.000 1.303 281 Y HN 0.931 nan 8.280 nan 0.000 0.460 282 G N 0.606 109.434 108.800 0.046 0.000 2.571 282 G HA2 0.684 4.644 3.960 0.000 0.000 0.304 282 G HA3 0.684 4.644 3.960 0.000 0.000 0.304 282 G C -1.920 173.050 174.900 0.117 0.000 1.314 282 G CA -1.079 44.013 45.100 -0.014 0.000 0.975 282 G HN 0.857 nan 8.290 nan 0.000 0.485 283 E N -0.293 120.007 120.200 0.166 0.000 2.392 283 E HA 0.575 4.925 4.350 0.000 0.000 0.279 283 E C -0.288 176.409 176.600 0.163 0.000 0.964 283 E CA -1.236 55.338 56.400 0.289 0.000 0.777 283 E CB 1.160 31.081 29.700 0.369 0.000 1.249 283 E HN 0.557 nan 8.360 nan 0.000 0.449 284 R N 1.603 122.202 120.500 0.164 0.000 3.158 284 R HA -0.129 4.211 4.340 0.000 0.000 0.244 284 R C 0.165 176.456 176.300 -0.014 0.000 0.900 284 R CA 0.583 56.725 56.100 0.070 0.000 0.618 284 R CB -2.345 27.990 30.300 0.058 0.000 1.061 284 R HN 1.442 nan 8.270 nan 0.000 0.471 285 A N -0.513 122.254 122.820 -0.088 0.000 2.790 285 A HA -0.297 4.023 4.320 0.000 0.000 0.277 285 A C 0.373 177.806 177.584 -0.252 0.000 1.435 285 A CA 2.038 53.860 52.037 -0.357 0.000 0.877 285 A CB -0.911 17.887 19.000 -0.337 0.000 1.007 285 A HN 0.755 nan 8.150 nan 0.000 0.613 286 E N -0.929 119.197 120.200 -0.123 0.000 2.292 286 E HA 0.692 5.042 4.350 0.000 0.000 0.272 286 E C -0.919 175.622 176.600 -0.099 0.000 0.881 286 E CA -0.889 55.457 56.400 -0.090 0.000 0.754 286 E CB 1.233 30.902 29.700 -0.052 0.000 1.201 286 E HN 0.439 nan 8.360 nan 0.000 0.425 287 I N 3.283 123.785 120.570 -0.113 0.000 2.321 287 I HA 0.249 4.419 4.170 0.000 0.000 0.291 287 I C -0.538 175.417 176.117 -0.270 0.000 0.998 287 I CA -0.279 60.913 61.300 -0.179 0.000 1.227 287 I CB 1.887 39.833 38.000 -0.090 0.000 1.368 287 I HN 0.473 nan 8.210 nan 0.000 0.466 288 T N 5.324 119.554 114.554 -0.540 0.000 2.770 288 T HA 0.359 4.709 4.350 0.000 0.000 0.283 288 T C -0.637 173.789 174.700 -0.456 0.000 0.988 288 T CA -0.325 61.480 62.100 -0.492 0.000 0.957 288 T CB 0.722 69.232 68.868 -0.597 0.000 0.930 288 T HN 0.479 nan 8.240 nan 0.000 0.443 289 c N 3.265 121.727 118.600 -0.230 0.000 2.351 289 c HA 0.692 5.262 4.570 0.000 0.000 0.326 289 c C 0.723 174.753 174.090 -0.100 0.000 1.272 289 c CA -0.730 55.507 56.329 -0.154 0.000 1.650 289 c CB 0.823 43.253 42.510 -0.133 0.000 2.257 289 c HN 0.854 nan 8.230 nan 0.000 0.505 290 T N 2.508 117.027 114.554 -0.057 0.000 2.771 290 T HA 0.523 4.873 4.350 0.000 0.000 0.281 290 T C 0.004 174.673 174.700 -0.053 0.000 0.982 290 T CA -0.237 61.834 62.100 -0.049 0.000 0.978 290 T CB 0.581 69.433 68.868 -0.027 0.000 0.930 290 T HN 0.812 nan 8.240 nan 0.000 0.447 291 c N 1.811 120.368 118.600 -0.071 0.000 3.188 291 c HA 0.729 5.299 4.570 0.000 0.000 0.379 291 c C 0.163 174.227 174.090 -0.044 0.000 2.263 291 c CA -1.079 55.211 56.329 -0.066 0.000 1.616 291 c CB 1.252 43.713 42.510 -0.082 0.000 2.632 291 c HN 0.838 nan 8.230 nan 0.000 0.488 292 R N 1.243 121.732 120.500 -0.018 0.000 2.409 292 R HA 0.323 4.663 4.340 0.000 0.000 0.313 292 R C -1.817 174.553 176.300 0.117 0.000 0.953 292 R CA -0.094 56.029 56.100 0.039 0.000 0.849 292 R CB 0.912 31.235 30.300 0.037 0.000 1.171 292 R HN 0.790 nan 8.270 nan 0.000 0.458 293 D N 3.172 123.668 120.400 0.159 0.000 2.411 293 D HA 0.067 4.707 4.640 0.000 0.000 0.225 293 D C 0.400 176.849 176.300 0.249 0.000 1.156 293 D CA -0.068 54.099 54.000 0.279 0.000 0.874 293 D CB 1.086 42.061 40.800 0.292 0.000 1.034 293 D HN 0.573 nan 8.370 nan 0.000 0.502 294 N N 2.938 121.847 118.700 0.348 0.000 2.354 294 N HA -0.064 4.676 4.740 0.000 0.000 0.179 294 N C 1.167 176.754 175.510 0.129 0.000 1.021 294 N CA 0.589 53.770 53.050 0.217 0.000 0.887 294 N CB 0.071 38.707 38.487 0.249 0.000 0.974 294 N HN 0.526 nan 8.380 nan 0.000 0.437 295 W N 0.792 121.969 121.300 -0.205 0.000 2.488 295 W HA 0.141 4.801 4.660 0.000 0.000 0.304 295 W C 1.046 177.533 176.519 -0.053 0.000 1.175 295 W CA 1.302 58.519 57.345 -0.214 0.000 1.365 295 W CB -0.110 29.130 29.460 -0.367 0.000 1.131 295 W HN 0.066 nan 8.180 nan 0.000 0.520 296 Q N -0.844 118.826 119.800 -0.217 0.000 2.126 296 Q HA 0.274 4.614 4.340 0.000 0.000 0.233 296 Q C 0.679 176.621 176.000 -0.098 0.000 0.788 296 Q CA 0.233 55.863 55.803 -0.289 0.000 0.968 296 Q CB 1.234 29.622 28.738 -0.585 0.000 1.163 296 Q HN 0.089 nan 8.270 nan 0.000 0.471 297 G N -0.118 108.707 108.800 0.043 0.000 2.377 297 G HA2 0.366 4.326 3.960 0.000 0.000 0.299 297 G HA3 0.366 4.326 3.960 0.000 0.000 0.299 297 G C 0.118 175.092 174.900 0.123 0.000 1.150 297 G CA -0.277 44.897 45.100 0.124 0.000 0.847 297 G HN 0.015 nan 8.290 nan 0.000 0.501 298 S N 0.380 116.161 115.700 0.135 0.000 2.520 298 S HA 0.074 4.545 4.470 0.000 0.000 0.219 298 S C 0.776 175.431 174.600 0.092 0.000 1.028 298 S CA -0.391 57.879 58.200 0.116 0.000 0.921 298 S CB 0.094 63.380 63.200 0.143 0.000 0.844 298 S HN 0.828 nan 8.310 nan 0.000 0.495 299 N N 1.832 120.619 118.700 0.144 0.000 2.489 299 N HA 0.351 5.091 4.740 0.000 0.000 0.284 299 N C -0.793 174.853 175.510 0.225 0.000 1.158 299 N CA -0.596 52.539 53.050 0.142 0.000 0.965 299 N CB 0.650 39.236 38.487 0.165 0.000 1.195 299 N HN -0.015 nan 8.380 nan 0.000 0.506 300 R N 0.091 120.672 120.500 0.136 0.000 2.407 300 R HA 0.434 4.774 4.340 0.000 0.000 0.303 300 R C -2.318 173.923 176.300 -0.098 0.000 0.981 300 R CA -1.640 54.481 56.100 0.036 0.000 0.905 300 R CB 1.054 31.344 30.300 -0.017 0.000 1.099 300 R HN 0.429 nan 8.270 nan 0.000 0.459 301 P HA -0.016 nan 4.420 nan 0.000 0.266 301 P C -0.870 176.280 177.300 -0.250 0.000 1.195 301 P CA 0.012 62.770 63.100 -0.571 0.000 0.768 301 P CB 0.697 32.089 31.700 -0.513 0.000 0.838 302 V N 5.110 124.913 119.914 -0.186 0.000 2.604 302 V HA 0.414 4.534 4.120 0.000 0.000 0.305 302 V C 0.164 176.211 176.094 -0.078 0.000 1.043 302 V CA -0.507 61.735 62.300 -0.097 0.000 0.888 302 V CB 1.751 33.544 31.823 -0.050 0.000 0.995 302 V HN 0.390 nan 8.190 nan 0.000 0.429 303 I N 4.945 125.475 120.570 -0.067 0.000 2.378 303 I HA 0.539 4.709 4.170 0.000 0.000 0.291 303 I C -0.061 176.036 176.117 -0.033 0.000 0.992 303 I CA -0.585 60.700 61.300 -0.025 0.000 1.154 303 I CB 1.578 39.544 38.000 -0.058 0.000 1.315 303 I HN 0.445 nan 8.210 nan 0.000 0.448 304 R N 6.961 127.465 120.500 0.007 0.000 2.387 304 R HA 0.686 5.026 4.340 0.000 0.000 0.314 304 R C -1.001 175.318 176.300 0.032 0.000 0.958 304 R CA -0.714 55.374 56.100 -0.020 0.000 0.846 304 R CB 2.226 32.516 30.300 -0.015 0.000 1.147 304 R HN 0.530 nan 8.270 nan 0.000 0.447 305 I N 1.317 121.894 120.570 0.012 0.000 2.530 305 I HA 0.171 4.341 4.170 0.000 0.000 0.297 305 I C -0.400 175.745 176.117 0.046 0.000 1.011 305 I CA -0.757 60.592 61.300 0.082 0.000 1.107 305 I CB 2.179 40.223 38.000 0.073 0.000 1.285 305 I HN 0.415 nan 8.210 nan 0.000 0.436 306 D N 7.739 128.181 120.400 0.070 0.000 2.454 306 D HA 0.243 4.883 4.640 0.000 0.000 0.225 306 D C -1.771 174.543 176.300 0.024 0.000 1.081 306 D CA -2.237 51.768 54.000 0.008 0.000 0.864 306 D CB 1.736 42.525 40.800 -0.018 0.000 1.040 306 D HN 0.205 nan 8.370 nan 0.000 0.517 307 P HA -0.080 nan 4.420 nan 0.000 0.229 307 P C 1.288 178.605 177.300 0.030 0.000 1.160 307 P CA 0.245 63.395 63.100 0.084 0.000 0.777 307 P CB 0.819 32.594 31.700 0.125 0.000 0.814 308 V N 0.631 120.547 119.914 0.004 0.000 2.426 308 V HA 0.007 4.127 4.120 0.000 0.000 0.242 308 V C 2.689 178.743 176.094 -0.066 0.000 1.036 308 V CA 2.029 64.334 62.300 0.007 0.000 1.044 308 V CB -1.336 30.501 31.823 0.023 0.000 0.688 308 V HN 0.080 nan 8.190 nan 0.000 0.462 309 A N -1.433 121.333 122.820 -0.090 0.000 2.147 309 A HA 0.236 4.556 4.320 0.000 0.000 0.211 309 A C 1.217 178.673 177.584 -0.214 0.000 1.160 309 A CA 0.220 52.185 52.037 -0.121 0.000 0.781 309 A CB -0.315 18.632 19.000 -0.088 0.000 0.842 309 A HN 0.474 nan 8.150 nan 0.000 0.475 310 M N 0.627 120.049 119.600 -0.298 0.000 2.450 310 M HA -0.147 4.333 4.480 0.000 0.000 0.192 310 M C 0.063 176.113 176.300 -0.418 0.000 0.753 310 M CA 0.911 55.783 55.300 -0.714 0.000 0.532 310 M CB -2.387 29.636 32.600 -0.960 0.000 1.263 310 M HN 0.688 nan 8.290 nan 0.000 0.885 311 T N -2.371 112.129 114.554 -0.090 0.000 2.841 311 T HA 0.899 5.250 4.350 0.000 0.000 0.296 311 T C -0.720 174.097 174.700 0.195 0.000 1.166 311 T CA -0.589 61.545 62.100 0.057 0.000 1.007 311 T CB 2.959 71.800 68.868 -0.045 0.000 1.253 311 T HN 0.594 nan 8.240 nan 0.000 0.511 312 H N -0.786 118.322 119.070 0.062 0.000 2.990 312 H HA 0.780 5.336 4.556 0.000 0.000 0.343 312 H C -1.383 173.954 175.328 0.016 0.000 1.270 312 H CA -0.771 55.302 56.048 0.042 0.000 1.118 312 H CB 1.446 31.241 29.762 0.054 0.000 1.861 312 H HN 1.004 nan 8.280 nan 0.000 0.544 313 T N -0.509 114.037 114.554 -0.014 0.000 2.896 313 T HA 0.597 4.947 4.350 0.000 0.000 0.297 313 T C -0.640 174.105 174.700 0.074 0.000 1.108 313 T CA -0.852 61.217 62.100 -0.052 0.000 1.004 313 T CB 1.634 70.482 68.868 -0.034 0.000 1.159 313 T HN 0.849 nan 8.240 nan 0.000 0.499 314 S N 0.764 116.501 115.700 0.062 0.000 2.548 314 S HA 0.812 5.282 4.470 0.000 0.000 0.286 314 S C -0.804 173.817 174.600 0.034 0.000 1.098 314 S CA -0.900 57.330 58.200 0.050 0.000 0.930 314 S CB 2.217 65.455 63.200 0.063 0.000 1.070 314 S HN 1.207 nan 8.310 nan 0.000 0.480 315 Q N 0.595 120.398 119.800 0.006 0.000 2.893 315 Q HA 0.677 5.017 4.340 0.000 0.000 0.331 315 Q C -1.889 174.128 176.000 0.029 0.000 0.893 315 Q CA -0.999 54.850 55.803 0.077 0.000 0.783 315 Q CB 0.739 29.523 28.738 0.078 0.000 1.440 315 Q HN 0.655 nan 8.270 nan 0.000 0.508 316 Y N -0.242 120.072 120.300 0.024 0.000 2.587 316 Y HA 0.517 5.067 4.550 0.000 0.000 0.337 316 Y C -0.117 175.790 175.900 0.011 0.000 1.065 316 Y CA -1.230 56.883 58.100 0.021 0.000 1.126 316 Y CB 1.627 40.102 38.460 0.026 0.000 1.279 316 Y HN 0.485 nan 8.280 nan 0.000 0.489 317 I N 2.105 122.770 120.570 0.159 0.000 2.581 317 I HA -0.120 4.050 4.170 0.000 0.000 0.285 317 I C 0.671 176.837 176.117 0.081 0.000 1.129 317 I CA 0.059 61.408 61.300 0.081 0.000 1.397 317 I CB 0.236 38.256 38.000 0.033 0.000 1.399 317 I HN 0.811 nan 8.210 nan 0.000 0.537 318 c N 3.360 121.993 118.600 0.056 0.000 2.403 318 c HA -0.166 4.404 4.570 0.000 0.000 0.277 318 c C 1.951 176.038 174.090 -0.005 0.000 1.248 318 c CA 0.525 56.871 56.329 0.030 0.000 1.762 318 c CB -0.950 41.572 42.510 0.020 0.000 2.014 318 c HN 0.883 nan 8.230 nan 0.000 0.486 319 S N 1.700 117.385 115.700 -0.024 0.000 2.573 319 S HA -0.020 4.450 4.470 0.000 0.000 0.297 319 S C -0.578 173.962 174.600 -0.101 0.000 1.280 319 S CA -0.586 57.579 58.200 -0.058 0.000 1.061 319 S CB 0.674 63.835 63.200 -0.065 0.000 0.812 319 S HN 0.406 nan 8.310 nan 0.000 0.500 320 P HA -0.040 nan 4.420 nan 0.000 0.225 320 P C 0.231 177.420 177.300 -0.184 0.000 1.148 320 P CA 0.510 63.496 63.100 -0.190 0.000 0.779 320 P CB -0.122 31.490 31.700 -0.147 0.000 0.780 321 V N 2.705 122.536 119.914 -0.139 0.000 2.324 321 V HA -0.016 4.104 4.120 0.000 0.000 0.244 321 V C 1.066 177.078 176.094 -0.137 0.000 1.144 321 V CA 0.074 62.294 62.300 -0.133 0.000 1.158 321 V CB -1.233 30.518 31.823 -0.120 0.000 1.254 321 V HN 0.003 nan 8.190 nan 0.000 0.492 322 L N 4.895 126.024 121.223 -0.157 0.000 2.455 322 L HA 0.210 4.550 4.340 0.000 0.000 0.272 322 L C 1.308 178.120 176.870 -0.097 0.000 1.174 322 L CA 0.239 54.999 54.840 -0.132 0.000 0.869 322 L CB 0.710 42.681 42.059 -0.146 0.000 1.130 322 L HN 0.715 nan 8.230 nan 0.000 0.474 323 T N -3.590 110.919 114.554 -0.074 0.000 3.091 323 T HA 0.118 4.468 4.350 0.000 0.000 0.277 323 T C 0.266 174.938 174.700 -0.047 0.000 0.996 323 T CA -0.559 61.488 62.100 -0.088 0.000 0.897 323 T CB 0.204 68.997 68.868 -0.124 0.000 1.109 323 T HN 0.464 nan 8.240 nan 0.000 0.534 324 D N 2.287 122.684 120.400 -0.004 0.000 2.440 324 D HA 0.286 4.926 4.640 0.000 0.000 0.269 324 D C -0.243 176.075 176.300 0.031 0.000 1.249 324 D CA -0.332 53.685 54.000 0.027 0.000 1.055 324 D CB 0.696 41.531 40.800 0.058 0.000 1.104 324 D HN 0.308 nan 8.370 nan 0.000 0.561 325 N N -0.049 118.687 118.700 0.060 0.000 2.600 325 N HA 0.149 4.889 4.740 0.000 0.000 0.272 325 N C -3.099 172.462 175.510 0.086 0.000 1.095 325 N CA -1.014 52.077 53.050 0.068 0.000 0.993 325 N CB 2.362 40.898 38.487 0.080 0.000 1.603 325 N HN 0.085 nan 8.380 nan 0.000 0.526 326 P HA 0.197 nan 4.420 nan 0.000 0.272 326 P C -0.899 176.432 177.300 0.052 0.000 1.230 326 P CA 0.007 63.143 63.100 0.060 0.000 0.788 326 P CB 0.974 32.707 31.700 0.056 0.000 0.949 327 R N 0.503 121.028 120.500 0.041 0.000 2.707 327 R HA 0.592 4.932 4.340 0.000 0.000 0.272 327 R C -2.903 173.421 176.300 0.040 0.000 1.011 327 R CA -2.155 53.970 56.100 0.042 0.000 0.893 327 R CB 0.886 31.199 30.300 0.020 0.000 1.233 327 R HN 0.217 nan 8.270 nan 0.000 0.464 328 P HA -0.034 nan 4.420 nan 0.000 0.271 328 P C -0.757 176.561 177.300 0.029 0.000 1.244 328 P CA -0.334 62.805 63.100 0.064 0.000 0.793 328 P CB 0.472 32.251 31.700 0.131 0.000 0.984 329 N N 1.192 119.906 118.700 0.022 0.000 2.513 329 N HA 0.019 4.759 4.740 0.000 0.000 0.268 329 N C -0.301 175.182 175.510 -0.045 0.000 1.180 329 N CA -0.005 53.039 53.050 -0.010 0.000 0.948 329 N CB 0.287 38.772 38.487 -0.003 0.000 1.083 329 N HN 0.355 nan 8.380 nan 0.000 0.455 330 D N 3.382 123.733 120.400 -0.081 0.000 2.531 330 D HA 0.026 4.666 4.640 0.000 0.000 0.239 330 D C -1.241 174.981 176.300 -0.130 0.000 1.144 330 D CA -0.323 53.592 54.000 -0.141 0.000 0.869 330 D CB 0.511 41.235 40.800 -0.126 0.000 1.160 330 D HN 0.386 nan 8.370 nan 0.000 0.484 331 P HA 0.093 nan 4.420 nan 0.000 0.337 331 P C 0.465 177.711 177.300 -0.091 0.000 1.340 331 P CA 0.041 63.072 63.100 -0.115 0.000 0.764 331 P CB 0.565 32.170 31.700 -0.157 0.000 1.718 332 T N -4.218 110.302 114.554 -0.056 0.000 2.964 332 T HA 0.284 4.635 4.350 0.000 0.000 0.249 332 T C 0.894 175.567 174.700 -0.044 0.000 1.000 332 T CA -0.060 62.012 62.100 -0.047 0.000 0.992 332 T CB -0.278 68.574 68.868 -0.026 0.000 1.087 332 T HN 0.124 nan 8.240 nan 0.000 0.489 336 K N -0.283 120.159 120.400 0.070 0.000 2.652 336 K HA 0.386 4.706 4.320 0.000 0.000 0.249 336 K C -0.099 176.507 176.600 0.010 0.000 0.986 336 K CA -0.674 55.637 56.287 0.039 0.000 0.867 336 K CB 1.672 34.185 32.500 0.021 0.000 1.201 336 K HN 0.461 nan 8.250 nan 0.000 0.450 337 c N 1.195 119.808 118.600 0.022 0.000 2.464 337 c HA 0.026 4.596 4.570 0.000 0.000 0.278 337 c C 1.423 175.568 174.090 0.092 0.000 1.375 337 c CA 0.194 56.560 56.329 0.063 0.000 1.761 337 c CB -0.415 42.125 42.510 0.049 0.000 1.944 337 c HN 0.740 nan 8.230 nan 0.000 0.509 338 N N 0.412 119.124 118.700 0.021 0.000 2.184 338 N HA 0.150 4.890 4.740 0.000 0.000 0.206 338 N C -0.711 174.766 175.510 -0.055 0.000 1.151 338 N CA 0.468 53.547 53.050 0.047 0.000 0.878 338 N CB 0.388 38.895 38.487 0.034 0.000 1.014 338 N HN 0.592 nan 8.380 nan 0.000 0.512 339 D N 0.323 120.542 120.400 -0.302 0.000 2.645 339 D HA 0.265 4.905 4.640 0.000 0.000 0.228 339 D C -2.726 173.003 176.300 -0.953 0.000 1.148 339 D CA -1.278 52.432 54.000 -0.484 0.000 0.860 339 D CB 3.179 43.818 40.800 -0.268 0.000 1.548 339 D HN -0.152 nan 8.370 nan 0.000 0.460 340 P HA -0.079 nan 4.420 nan 0.000 0.264 340 P C -0.684 176.421 177.300 -0.326 0.000 1.183 340 P CA 0.210 62.958 63.100 -0.586 0.000 0.763 340 P CB 0.143 31.649 31.700 -0.325 0.000 0.807 341 Y N 6.486 126.640 120.300 -0.244 0.000 2.359 341 Y HA 0.246 4.796 4.550 0.000 0.000 0.334 341 Y C -1.782 174.047 175.900 -0.120 0.000 1.058 341 Y CA -2.016 55.993 58.100 -0.151 0.000 1.244 341 Y CB 0.662 39.066 38.460 -0.093 0.000 1.187 341 Y HN 0.304 nan 8.280 nan 0.000 0.510 342 P HA 0.382 nan 4.420 nan 0.000 0.284 342 P C -0.159 177.002 177.300 -0.232 0.000 1.253 342 P CA 0.382 63.242 63.100 -0.401 0.000 0.800 342 P CB 2.082 33.524 31.700 -0.430 0.000 0.961 343 G N 2.966 111.705 108.800 -0.102 0.000 4.142 343 G HA2 -0.110 3.850 3.960 0.000 0.000 0.131 343 G HA3 -0.110 3.850 3.960 0.000 0.000 0.131 343 G C -0.226 174.670 174.900 -0.006 0.000 2.153 343 G CA -0.307 44.779 45.100 -0.023 0.000 0.993 343 G HN 0.638 nan 8.290 nan 0.000 0.294 344 N N 1.612 120.322 118.700 0.017 0.000 2.509 344 N HA 0.481 5.221 4.740 0.000 0.000 0.287 344 N C -0.921 174.594 175.510 0.008 0.000 1.121 344 N CA 0.085 53.148 53.050 0.022 0.000 0.977 344 N CB 1.181 39.692 38.487 0.041 0.000 1.167 344 N HN 0.716 nan 8.380 nan 0.000 0.476 345 N N -0.119 118.591 118.700 0.018 0.000 2.229 345 N HA 0.288 5.028 4.740 0.000 0.000 0.298 345 N C -1.110 174.436 175.510 0.060 0.000 1.114 345 N CA -0.763 52.301 53.050 0.022 0.000 0.776 345 N CB 1.057 39.552 38.487 0.014 0.000 1.501 345 N HN 0.594 nan 8.380 nan 0.000 0.474 346 N N -0.722 118.036 118.700 0.097 0.000 2.708 346 N HA -0.283 4.458 4.740 0.000 0.000 0.249 346 N C -1.311 174.249 175.510 0.083 0.000 1.097 346 N CA 0.670 53.782 53.050 0.104 0.000 0.710 346 N CB -0.801 37.742 38.487 0.093 0.000 1.032 346 N HN 0.692 nan 8.380 nan 0.000 0.551 347 N N -0.835 117.917 118.700 0.087 0.000 2.853 347 N HA 0.844 5.584 4.740 0.000 0.000 0.258 347 N C -0.461 175.113 175.510 0.106 0.000 1.444 347 N CA 0.418 53.522 53.050 0.090 0.000 0.837 347 N CB 2.049 40.580 38.487 0.073 0.000 1.489 347 N HN 0.197 nan 8.380 nan 0.000 0.529 348 G N -0.958 107.911 108.800 0.116 0.000 2.320 348 G HA2 0.445 4.405 3.960 0.000 0.000 0.296 348 G HA3 0.445 4.405 3.960 0.000 0.000 0.296 348 G C -2.103 172.886 174.900 0.147 0.000 1.306 348 G CA -0.085 45.087 45.100 0.121 0.000 0.836 348 G HN 0.674 nan 8.290 nan 0.000 0.517 349 V N -0.023 119.970 119.914 0.132 0.000 2.888 349 V HA 0.706 4.826 4.120 0.000 0.000 0.309 349 V C -0.039 176.042 176.094 -0.021 0.000 1.114 349 V CA -0.934 61.468 62.300 0.171 0.000 0.940 349 V CB 1.784 33.735 31.823 0.213 0.000 1.021 349 V HN 1.020 nan 8.190 nan 0.000 0.426 350 K N 3.734 123.903 120.400 -0.385 0.000 2.489 350 K HA 0.508 4.828 4.320 0.000 0.000 0.278 350 K C -0.006 176.503 176.600 -0.152 0.000 1.000 350 K CA 0.943 56.966 56.287 -0.440 0.000 1.012 350 K CB 0.548 32.462 32.500 -0.976 0.000 0.903 350 K HN 1.035 nan 8.250 nan 0.000 0.485 351 G N 2.640 111.412 108.800 -0.047 0.000 2.684 351 G HA2 0.598 4.558 3.960 0.000 0.000 0.290 351 G HA3 0.598 4.558 3.960 0.000 0.000 0.290 351 G C -1.644 173.310 174.900 0.090 0.000 1.425 351 G CA -0.924 44.213 45.100 0.062 0.000 0.822 351 G HN 0.599 nan 8.290 nan 0.000 0.482 352 F N -0.608 119.309 119.950 -0.055 0.000 2.664 352 F HA 0.913 5.440 4.527 0.000 0.000 0.329 352 F C -0.276 175.497 175.800 -0.046 0.000 1.090 352 F CA -1.433 56.530 58.000 -0.063 0.000 0.978 352 F CB 1.946 40.904 39.000 -0.069 0.000 1.378 352 F HN 0.938 nan 8.300 nan 0.000 0.495 353 S N -0.404 115.132 115.700 -0.274 0.000 2.542 353 S HA 0.504 4.974 4.470 0.000 0.000 0.276 353 S C -2.185 172.343 174.600 -0.121 0.000 1.148 353 S CA -0.764 57.277 58.200 -0.265 0.000 0.886 353 S CB 0.712 63.821 63.200 -0.152 0.000 1.109 353 S HN 0.701 nan 8.310 nan 0.000 0.458 354 Y N 1.758 122.109 120.300 0.085 0.000 2.454 354 Y HA 0.478 5.028 4.550 0.000 0.000 0.345 354 Y C -0.096 175.865 175.900 0.101 0.000 0.970 354 Y CA -0.651 57.443 58.100 -0.010 0.000 1.204 354 Y CB 1.007 39.481 38.460 0.022 0.000 1.122 354 Y HN 0.576 nan 8.280 nan 0.000 0.514 355 L N 4.508 125.862 121.223 0.219 0.000 2.314 355 L HA 0.279 4.619 4.340 0.000 0.000 0.275 355 L C -0.319 176.670 176.870 0.199 0.000 1.068 355 L CA -0.054 54.903 54.840 0.194 0.000 0.894 355 L CB 0.362 42.518 42.059 0.162 0.000 1.275 355 L HN 0.559 nan 8.230 nan 0.000 0.432 356 D N 2.576 123.079 120.400 0.171 0.000 2.772 356 D HA 0.406 5.046 4.640 0.000 0.000 0.326 356 D C 0.731 177.094 176.300 0.104 0.000 1.207 356 D CA 0.541 54.629 54.000 0.147 0.000 0.777 356 D CB 0.605 41.501 40.800 0.159 0.000 1.169 356 D HN 0.547 nan 8.370 nan 0.000 0.506 357 G N 0.047 108.896 108.800 0.082 0.000 2.556 357 G HA2 -0.364 3.596 3.960 0.000 0.000 0.283 357 G HA3 -0.364 3.596 3.960 0.000 0.000 0.283 357 G C 1.228 176.157 174.900 0.049 0.000 1.177 357 G CA 0.188 45.322 45.100 0.056 0.000 0.978 357 G HN 0.579 nan 8.290 nan 0.000 0.554 358 V N 1.228 121.167 119.914 0.041 0.000 2.594 358 V HA -0.070 4.050 4.120 0.000 0.000 0.253 358 V C 1.972 178.098 176.094 0.053 0.000 1.069 358 V CA 2.329 64.648 62.300 0.032 0.000 1.082 358 V CB -0.571 31.271 31.823 0.031 0.000 0.680 358 V HN 0.636 nan 8.190 nan 0.000 0.469 359 N N 0.648 119.400 118.700 0.087 0.000 2.652 359 N HA 0.001 4.741 4.740 0.000 0.000 0.259 359 N C -0.035 175.600 175.510 0.210 0.000 1.240 359 N CA 0.166 53.303 53.050 0.145 0.000 0.951 359 N CB -0.373 38.181 38.487 0.110 0.000 1.281 359 N HN 0.359 nan 8.380 nan 0.000 0.507 360 T N 0.280 114.920 114.554 0.142 0.000 2.767 360 T HA 0.313 4.663 4.350 0.000 0.000 0.284 360 T C -0.760 174.018 174.700 0.130 0.000 0.973 360 T CA -0.219 61.980 62.100 0.164 0.000 0.996 360 T CB 0.558 69.468 68.868 0.070 0.000 0.927 360 T HN 0.171 nan 8.240 nan 0.000 0.456 361 W N 2.949 124.329 121.300 0.134 0.000 2.761 361 W HA 0.698 5.358 4.660 0.000 0.000 0.340 361 W C -0.941 175.591 176.519 0.022 0.000 1.072 361 W CA -0.830 56.604 57.345 0.147 0.000 1.215 361 W CB 1.197 30.881 29.460 0.374 0.000 1.420 361 W HN 0.336 nan 8.180 nan 0.000 0.519 362 L N 2.529 123.802 121.223 0.082 0.000 2.381 362 L HA 0.864 5.204 4.340 0.000 0.000 0.268 362 L C 0.434 177.137 176.870 -0.278 0.000 0.997 362 L CA -1.122 53.619 54.840 -0.166 0.000 0.818 362 L CB 1.662 43.622 42.059 -0.164 0.000 1.310 362 L HN 0.553 nan 8.230 nan 0.000 0.416 363 G N 1.604 110.060 108.800 -0.573 0.000 2.417 363 G HA2 0.857 4.817 3.960 0.000 0.000 0.334 363 G HA3 0.857 4.817 3.960 0.000 0.000 0.334 363 G C -1.038 173.555 174.900 -0.512 0.000 1.150 363 G CA -0.508 44.254 45.100 -0.563 0.000 0.923 363 G HN 0.756 nan 8.290 nan 0.000 0.485 364 R N -0.913 119.151 120.500 -0.727 0.000 2.687 364 R HA 0.522 4.862 4.340 0.000 0.000 0.265 364 R C -0.199 175.717 176.300 -0.639 0.000 1.048 364 R CA -0.852 54.937 56.100 -0.519 0.000 0.884 364 R CB 0.058 30.193 30.300 -0.275 0.000 1.258 364 R HN 0.694 nan 8.270 nan 0.000 0.469 365 T N -0.689 113.690 114.554 -0.291 0.000 2.937 365 T HA 0.150 4.500 4.350 0.000 0.000 0.316 365 T C 1.245 175.889 174.700 -0.094 0.000 1.079 365 T CA -0.314 61.731 62.100 -0.092 0.000 1.131 365 T CB 0.391 69.292 68.868 0.055 0.000 1.000 365 T HN 0.569 nan 8.240 nan 0.000 0.549 366 I N 0.959 121.510 120.570 -0.033 0.000 2.400 366 I HA -0.018 4.152 4.170 0.000 0.000 0.248 366 I C 2.018 178.125 176.117 -0.017 0.000 1.109 366 I CA 0.380 61.660 61.300 -0.034 0.000 1.425 366 I CB -0.325 37.670 38.000 -0.009 0.000 1.094 366 I HN 0.735 nan 8.210 nan 0.000 0.425 367 S N 1.478 117.183 115.700 0.009 0.000 2.568 367 S HA 0.069 4.539 4.470 0.000 0.000 0.282 367 S C 1.205 175.817 174.600 0.021 0.000 1.338 367 S CA -0.383 57.829 58.200 0.019 0.000 1.045 367 S CB 0.674 63.901 63.200 0.046 0.000 0.873 367 S HN 0.351 nan 8.310 nan 0.000 0.516 368 I N 1.340 121.922 120.570 0.019 0.000 3.265 368 I HA 0.334 4.504 4.170 0.000 0.000 0.282 368 I C 1.536 177.675 176.117 0.037 0.000 1.207 368 I CA 0.668 61.980 61.300 0.019 0.000 1.449 368 I CB -0.422 37.584 38.000 0.010 0.000 1.121 368 I HN 0.571 nan 8.210 nan 0.000 0.442 369 A N 0.442 123.289 122.820 0.046 0.000 2.197 369 A HA 0.454 4.775 4.320 0.000 0.000 0.210 369 A C 0.966 178.599 177.584 0.081 0.000 1.180 369 A CA 0.105 52.176 52.037 0.056 0.000 0.846 369 A CB 0.067 19.097 19.000 0.049 0.000 0.884 369 A HN 0.426 nan 8.150 nan 0.000 0.487 370 S N -1.269 114.495 115.700 0.106 0.000 2.661 370 S HA 0.463 4.933 4.470 0.000 0.000 0.285 370 S C -0.408 174.313 174.600 0.201 0.000 1.138 370 S CA -0.773 57.526 58.200 0.165 0.000 0.855 370 S CB 1.251 64.595 63.200 0.241 0.000 1.136 370 S HN 0.347 nan 8.310 nan 0.000 0.484 371 R N 2.084 122.738 120.500 0.256 0.000 4.164 371 R HA 0.251 4.591 4.340 0.000 0.000 0.195 371 R C -0.352 176.205 176.300 0.429 0.000 1.712 371 R CA -0.121 56.151 56.100 0.285 0.000 1.457 371 R CB -0.360 30.069 30.300 0.214 0.000 1.387 371 R HN 0.578 nan 8.270 nan 0.000 0.785 372 S N -0.729 115.151 115.700 0.300 0.000 2.536 372 S HA 0.770 5.240 4.470 0.000 0.000 0.287 372 S C 0.185 174.857 174.600 0.120 0.000 1.101 372 S CA -0.336 57.979 58.200 0.191 0.000 0.950 372 S CB 2.343 65.504 63.200 -0.065 0.000 1.056 372 S HN 0.592 nan 8.310 nan 0.000 0.481 373 G N 0.738 109.612 108.800 0.122 0.000 2.880 373 G HA2 0.024 3.984 3.960 0.000 0.000 0.617 373 G HA3 0.024 3.984 3.960 0.000 0.000 0.617 373 G C -1.166 173.879 174.900 0.242 0.000 1.493 373 G CA -0.214 44.969 45.100 0.139 0.000 0.916 373 G HN 1.758 nan 8.290 nan 0.000 0.553 374 Y N 0.715 121.070 120.300 0.091 0.000 2.333 374 Y HA 0.499 5.049 4.550 0.000 0.000 0.319 374 Y C -0.246 175.704 175.900 0.083 0.000 1.200 374 Y CA -0.228 57.926 58.100 0.090 0.000 1.084 374 Y CB 1.228 39.767 38.460 0.131 0.000 1.268 374 Y HN 0.974 nan 8.280 nan 0.000 0.422 375 E N 5.243 125.284 120.200 -0.265 0.000 2.336 375 E HA 0.685 5.035 4.350 0.000 0.000 0.267 375 E C -1.431 175.062 176.600 -0.178 0.000 0.906 375 E CA -1.375 54.984 56.400 -0.068 0.000 0.781 375 E CB 2.622 32.301 29.700 -0.033 0.000 1.261 375 E HN 0.304 nan 8.360 nan 0.000 0.436 376 M N 2.395 122.025 119.600 0.050 0.000 2.243 376 M HA 0.445 4.925 4.480 0.000 0.000 0.324 376 M C -1.118 175.383 176.300 0.335 0.000 1.031 376 M CA -0.545 54.849 55.300 0.156 0.000 0.949 376 M CB 1.056 33.777 32.600 0.202 0.000 1.615 376 M HN 0.593 nan 8.290 nan 0.000 0.430 377 L N 2.112 123.410 121.223 0.125 0.000 2.362 377 L HA 0.563 4.903 4.340 0.000 0.000 0.271 377 L C 0.075 176.603 176.870 -0.570 0.000 1.002 377 L CA -0.875 53.867 54.840 -0.164 0.000 0.818 377 L CB 2.599 44.564 42.059 -0.156 0.000 1.298 377 L HN 0.625 nan 8.230 nan 0.000 0.420 378 K N 2.225 121.932 120.400 -1.155 0.000 2.285 378 K HA 0.444 4.764 4.320 0.000 0.000 0.286 378 K C -1.267 175.002 176.600 -0.551 0.000 1.072 378 K CA -0.331 55.170 56.287 -1.310 0.000 0.913 378 K CB 0.860 32.593 32.500 -1.279 0.000 1.067 378 K HN 0.392 nan 8.250 nan 0.000 0.479 379 V N 7.566 127.268 119.914 -0.354 0.000 2.327 379 V HA 0.237 4.357 4.120 0.000 0.000 0.272 379 V C -2.343 173.672 176.094 -0.132 0.000 1.019 379 V CA -2.074 60.108 62.300 -0.198 0.000 0.814 379 V CB 0.941 32.674 31.823 -0.151 0.000 1.040 379 V HN 0.809 nan 8.190 nan 0.000 0.440 380 P HA 0.120 nan 4.420 nan 0.000 0.265 380 P C 0.554 177.836 177.300 -0.030 0.000 1.193 380 P CA 0.542 63.610 63.100 -0.053 0.000 0.765 380 P CB 0.085 31.760 31.700 -0.042 0.000 0.823 381 N N 0.895 119.592 118.700 -0.006 0.000 2.708 381 N HA -0.291 4.449 4.740 0.000 0.000 0.251 381 N C 0.984 176.491 175.510 -0.004 0.000 1.123 381 N CA 0.385 53.436 53.050 0.002 0.000 0.739 381 N CB -1.148 37.339 38.487 0.000 0.000 1.113 381 N HN 0.486 nan 8.380 nan 0.000 0.561 382 A N 0.124 122.936 122.820 -0.013 0.000 1.986 382 A HA -0.153 4.167 4.320 0.000 0.000 0.220 382 A C 2.083 179.666 177.584 -0.002 0.000 1.171 382 A CA 1.725 53.749 52.037 -0.021 0.000 0.640 382 A CB -0.246 18.733 19.000 -0.035 0.000 0.811 382 A HN 0.402 nan 8.150 nan 0.000 0.451 383 L N -0.058 121.173 121.223 0.014 0.000 2.093 383 L HA -0.075 4.265 4.340 0.000 0.000 0.208 383 L C 2.415 179.302 176.870 0.027 0.000 1.085 383 L CA 2.770 57.626 54.840 0.026 0.000 0.755 383 L CB -0.377 41.703 42.059 0.036 0.000 0.904 383 L HN 0.521 nan 8.230 nan 0.000 0.435 384 T N -4.968 109.598 114.554 0.020 0.000 2.971 384 T HA 0.131 4.481 4.350 0.000 0.000 0.252 384 T C 0.526 175.232 174.700 0.011 0.000 1.022 384 T CA -0.056 62.056 62.100 0.019 0.000 0.980 384 T CB -0.205 68.674 68.868 0.018 0.000 1.044 384 T HN 0.230 nan 8.240 nan 0.000 0.501 385 D N 3.257 123.659 120.400 0.003 0.000 2.317 385 D HA 0.180 4.820 4.640 0.000 0.000 0.234 385 D C 0.070 176.365 176.300 -0.009 0.000 1.112 385 D CA -0.638 53.359 54.000 -0.004 0.000 0.840 385 D CB 1.183 41.977 40.800 -0.010 0.000 1.078 385 D HN 0.254 nan 8.370 nan 0.000 0.486 386 D N 2.464 122.860 120.400 -0.007 0.000 2.323 386 D HA -0.017 4.623 4.640 0.000 0.000 0.239 386 D C 0.358 176.643 176.300 -0.024 0.000 1.129 386 D CA 0.121 54.114 54.000 -0.012 0.000 0.865 386 D CB 0.117 40.916 40.800 -0.002 0.000 0.913 386 D HN 0.205 nan 8.370 nan 0.000 0.517 387 K N -0.458 119.925 120.400 -0.027 0.000 2.533 387 K HA 0.187 4.507 4.320 0.000 0.000 0.202 387 K C -0.454 176.121 176.600 -0.041 0.000 1.096 387 K CA -0.236 56.031 56.287 -0.034 0.000 1.056 387 K CB 1.069 33.554 32.500 -0.025 0.000 0.890 387 K HN -0.084 nan 8.250 nan 0.000 0.552 388 S N 2.316 117.990 115.700 -0.044 0.000 2.546 388 S HA 0.098 4.568 4.470 0.000 0.000 0.290 388 S C 0.012 174.571 174.600 -0.068 0.000 1.262 388 S CA 0.067 58.235 58.200 -0.053 0.000 1.083 388 S CB 0.360 63.528 63.200 -0.052 0.000 0.859 388 S HN 0.008 nan 8.310 nan 0.000 0.495 389 K N 2.873 123.231 120.400 -0.070 0.000 2.340 389 K HA 0.564 4.884 4.320 0.000 0.000 0.244 389 K C -2.700 173.844 176.600 -0.094 0.000 0.973 389 K CA -2.533 53.707 56.287 -0.078 0.000 0.828 389 K CB 0.880 33.342 32.500 -0.063 0.000 1.226 389 K HN 0.257 nan 8.250 nan 0.000 0.437 390 P HA 0.097 nan 4.420 nan 0.000 0.272 390 P C 0.125 177.353 177.300 -0.120 0.000 1.223 390 P CA 0.060 63.076 63.100 -0.141 0.000 0.784 390 P CB 0.562 32.179 31.700 -0.137 0.000 0.923 391 T N -2.597 111.867 114.554 -0.150 0.000 2.975 391 T HA 0.187 4.537 4.350 0.000 0.000 0.261 391 T C 0.543 175.197 174.700 -0.076 0.000 0.984 391 T CA 0.012 62.055 62.100 -0.095 0.000 0.911 391 T CB 0.550 69.371 68.868 -0.079 0.000 1.127 391 T HN 0.472 nan 8.240 nan 0.000 0.514 395 Q N -0.594 119.479 119.800 0.455 0.000 2.327 395 Q HA 0.524 4.864 4.340 0.000 0.000 0.265 395 Q C -1.325 174.860 176.000 0.308 0.000 0.993 395 Q CA -0.526 55.527 55.803 0.416 0.000 0.885 395 Q CB 2.114 31.175 28.738 0.539 0.000 1.379 395 Q HN 0.577 nan 8.270 nan 0.000 0.408 396 T N 4.671 119.388 114.554 0.272 0.000 2.771 396 T HA 0.336 4.686 4.350 0.000 0.000 0.291 396 T C 0.799 175.685 174.700 0.311 0.000 0.954 396 T CA -0.372 61.871 62.100 0.237 0.000 1.045 396 T CB 0.530 69.509 68.868 0.185 0.000 0.917 396 T HN 0.457 nan 8.240 nan 0.000 0.484 397 I N 2.232 123.007 120.570 0.341 0.000 3.194 397 I HA 0.206 4.376 4.170 0.000 0.000 0.271 397 I C 0.502 176.852 176.117 0.388 0.000 1.150 397 I CA 0.591 62.151 61.300 0.433 0.000 1.440 397 I CB -0.053 38.233 38.000 0.477 0.000 1.276 397 I HN 0.295 nan 8.210 nan 0.000 0.457 398 V N 3.090 123.192 119.914 0.313 0.000 2.588 398 V HA 0.393 4.513 4.120 0.000 0.000 0.304 398 V C 0.169 176.350 176.094 0.144 0.000 1.042 398 V CA -0.739 61.694 62.300 0.221 0.000 0.877 398 V CB 2.709 34.675 31.823 0.237 0.000 0.996 398 V HN 0.054 nan 8.190 nan 0.000 0.425 399 L N 2.668 123.930 121.223 0.065 0.000 2.473 399 L HA 0.171 4.512 4.340 0.000 0.000 0.268 399 L C 1.662 178.531 176.870 -0.003 0.000 1.215 399 L CA -0.007 54.849 54.840 0.026 0.000 0.823 399 L CB 0.180 42.231 42.059 -0.013 0.000 1.099 399 L HN 0.745 nan 8.230 nan 0.000 0.483 400 N N 0.162 118.850 118.700 -0.019 0.000 2.381 400 N HA -0.142 4.598 4.740 0.000 0.000 0.182 400 N C 1.449 176.875 175.510 -0.140 0.000 1.025 400 N CA 1.256 54.274 53.050 -0.053 0.000 0.888 400 N CB 0.096 38.559 38.487 -0.040 0.000 0.965 400 N HN 0.770 nan 8.380 nan 0.000 0.438 401 T N -3.401 111.069 114.554 -0.140 0.000 3.284 401 T HA 0.096 4.446 4.350 0.000 0.000 0.252 401 T C -0.144 174.383 174.700 -0.288 0.000 1.144 401 T CA -0.018 61.957 62.100 -0.208 0.000 1.021 401 T CB -0.135 68.651 68.868 -0.137 0.000 0.984 401 T HN -0.009 nan 8.240 nan 0.000 0.545 402 D N -0.377 119.867 120.400 -0.259 0.000 2.547 402 D HA 0.272 4.912 4.640 0.000 0.000 0.231 402 D C -0.988 175.203 176.300 -0.181 0.000 1.099 402 D CA -0.726 53.117 54.000 -0.262 0.000 0.901 402 D CB 1.312 42.072 40.800 -0.067 0.000 1.478 402 D HN 0.350 nan 8.370 nan 0.000 0.471 403 W N 1.190 122.517 121.300 0.045 0.000 2.261 403 W HA 0.260 4.920 4.660 0.000 0.000 0.323 403 W C 1.298 177.870 176.519 0.088 0.000 1.243 403 W CA -0.256 57.122 57.345 0.055 0.000 1.210 403 W CB 1.077 30.555 29.460 0.030 0.000 1.149 403 W HN 0.331 nan 8.180 nan 0.000 0.562 404 S N 1.624 117.565 115.700 0.402 0.000 3.986 404 S HA 0.974 5.445 4.470 0.000 0.000 0.228 404 S C 0.227 174.982 174.600 0.258 0.000 1.044 404 S CA -0.074 58.307 58.200 0.301 0.000 1.556 404 S CB 1.373 64.784 63.200 0.352 0.000 1.056 404 S HN 0.934 nan 8.310 nan 0.000 0.715 405 G N -0.450 108.510 108.800 0.266 0.000 2.534 405 G HA2 0.252 4.212 3.960 0.000 0.000 0.142 405 G HA3 0.252 4.212 3.960 0.000 0.000 0.142 405 G C -1.768 173.362 174.900 0.384 0.000 1.178 405 G CA -0.690 44.561 45.100 0.252 0.000 1.037 405 G HN 0.559 nan 8.290 nan 0.000 0.474 406 Y N 2.103 122.491 120.300 0.148 0.000 2.411 406 Y HA 0.559 5.109 4.550 0.000 0.000 0.333 406 Y C 1.202 177.157 175.900 0.092 0.000 1.186 406 Y CA -0.495 57.700 58.100 0.158 0.000 1.381 406 Y CB 1.152 39.736 38.460 0.207 0.000 1.273 406 Y HN 0.758 nan 8.280 nan 0.000 0.546 407 S N 0.957 116.703 115.700 0.077 0.000 2.627 407 S HA 0.993 5.463 4.470 0.000 0.000 0.283 407 S C -0.348 174.043 174.600 -0.348 0.000 1.127 407 S CA -0.363 57.688 58.200 -0.247 0.000 0.863 407 S CB 2.456 65.639 63.200 -0.029 0.000 1.121 407 S HN 0.979 nan 8.310 nan 0.000 0.479 408 G N 0.258 108.541 108.800 -0.861 0.000 2.559 408 G HA2 0.626 4.586 3.960 0.000 0.000 0.291 408 G HA3 0.626 4.586 3.960 0.000 0.000 0.291 408 G C -1.147 173.501 174.900 -0.420 0.000 1.424 408 G CA -0.329 44.534 45.100 -0.395 0.000 0.786 408 G HN 1.422 nan 8.290 nan 0.000 0.485 409 S N -1.024 114.676 115.700 -0.001 0.000 2.578 409 S HA 0.912 5.382 4.470 0.000 0.000 0.301 409 S C -0.734 174.088 174.600 0.370 0.000 1.091 409 S CA -0.704 57.558 58.200 0.103 0.000 1.032 409 S CB 1.611 64.896 63.200 0.141 0.000 1.064 409 S HN 1.783 nan 8.310 nan 0.000 0.508 410 F N -0.923 119.128 119.950 0.169 0.000 2.686 410 F HA 0.791 5.318 4.527 0.000 0.000 0.311 410 F C -0.769 175.097 175.800 0.110 0.000 1.128 410 F CA -1.205 56.884 58.000 0.147 0.000 0.946 410 F CB 0.981 40.070 39.000 0.148 0.000 1.336 410 F HN 0.595 nan 8.300 nan 0.000 0.457 411 M N -0.696 118.978 119.600 0.123 0.000 2.351 411 M HA 0.181 4.661 4.480 0.000 0.000 0.428 411 M C -0.376 175.975 176.300 0.086 0.000 2.017 411 M CA -0.329 54.930 55.300 -0.069 0.000 1.199 411 M CB 0.451 32.983 32.600 -0.113 0.000 3.126 411 M HN 0.808 nan 8.290 nan 0.000 0.810 412 W N 1.357 122.732 121.300 0.126 0.000 5.678 412 W HA -0.209 4.451 4.660 0.000 0.000 0.341 412 W C 0.219 176.798 176.519 0.100 0.000 1.155 412 W CA 0.687 58.099 57.345 0.111 0.000 0.938 412 W CB -2.015 27.485 29.460 0.066 0.000 2.204 412 W HN 0.605 nan 8.180 nan 0.000 1.680 413 A N 0.943 123.911 122.820 0.247 0.000 2.440 413 A HA 0.287 4.607 4.320 0.000 0.000 0.251 413 A C 0.661 178.319 177.584 0.124 0.000 1.089 413 A CA -0.011 52.130 52.037 0.174 0.000 0.779 413 A CB 0.283 19.371 19.000 0.147 0.000 1.022 413 A HN 0.274 nan 8.150 nan 0.000 0.492 414 E N 0.461 120.718 120.200 0.095 0.000 2.383 414 E HA 0.461 4.811 4.350 0.000 0.000 0.264 414 E C 0.519 177.134 176.600 0.026 0.000 1.050 414 E CA 0.935 57.370 56.400 0.059 0.000 0.896 414 E CB 0.779 30.511 29.700 0.053 0.000 0.982 414 E HN 1.204 nan 8.360 nan 0.000 0.424 415 G N 1.480 110.279 108.800 -0.002 0.000 2.357 415 G HA2 -0.143 3.817 3.960 0.000 0.000 0.643 415 G HA3 -0.143 3.817 3.960 0.000 0.000 0.643 415 G C 0.128 174.986 174.900 -0.071 0.000 1.358 415 G CA -0.750 44.333 45.100 -0.029 0.000 0.986 415 G HN 0.420 nan 8.290 nan 0.000 0.620 416 E N -1.217 118.938 120.200 -0.074 0.000 2.153 416 E HA -0.000 4.350 4.350 0.000 0.000 0.194 416 E C 1.650 178.152 176.600 -0.164 0.000 0.988 416 E CA 1.804 58.144 56.400 -0.099 0.000 0.811 416 E CB -0.497 29.160 29.700 -0.071 0.000 0.746 416 E HN 1.114 nan 8.360 nan 0.000 0.466 417 c N -1.885 116.611 118.600 -0.174 0.000 3.318 417 c HA 0.663 5.233 4.570 0.000 0.000 0.329 417 c C -0.616 173.352 174.090 -0.204 0.000 1.449 417 c CA -1.433 54.752 56.329 -0.240 0.000 1.397 417 c CB 0.304 42.735 42.510 -0.131 0.000 1.810 417 c HN 0.057 nan 8.230 nan 0.000 0.449 418 Y N 0.276 120.547 120.300 -0.048 0.000 2.320 418 Y HA 0.621 5.172 4.550 0.000 0.000 0.334 418 Y C 0.838 176.670 175.900 -0.114 0.000 1.055 418 Y CA -0.351 57.712 58.100 -0.062 0.000 1.143 418 Y CB 0.617 39.060 38.460 -0.027 0.000 1.193 418 Y HN 0.623 nan 8.280 nan 0.000 0.477 419 R N 2.193 122.712 120.500 0.032 0.000 2.196 419 R HA 0.622 4.962 4.340 0.000 0.000 0.340 419 R C -0.421 175.741 176.300 -0.229 0.000 1.043 419 R CA -0.447 55.578 56.100 -0.124 0.000 0.883 419 R CB 0.300 30.541 30.300 -0.099 0.000 1.078 419 R HN 0.848 nan 8.270 nan 0.000 0.462 420 A N 3.836 126.437 122.820 -0.365 0.000 2.488 420 A HA 0.277 4.597 4.320 0.000 0.000 0.249 420 A C -0.404 176.902 177.584 -0.463 0.000 1.083 420 A CA -0.231 51.443 52.037 -0.606 0.000 0.768 420 A CB 0.144 18.507 19.000 -1.062 0.000 1.017 420 A HN 0.838 nan 8.150 nan 0.000 0.496 421 c N 1.215 119.506 118.600 -0.515 0.000 2.971 421 c HA 0.923 5.493 4.570 0.000 0.000 0.310 421 c C -0.547 173.227 174.090 -0.527 0.000 1.285 421 c CA -0.561 55.356 56.329 -0.688 0.000 1.593 421 c CB 1.151 42.755 42.510 -1.509 0.000 2.076 421 c HN 0.967 nan 8.230 nan 0.000 0.472 422 F N -0.210 119.412 119.950 -0.546 0.000 2.685 422 F HA 0.831 5.358 4.527 0.000 0.000 0.315 422 F C -1.214 174.515 175.800 -0.118 0.000 1.126 422 F CA -1.255 56.409 58.000 -0.559 0.000 0.950 422 F CB 0.883 39.070 39.000 -1.356 0.000 1.360 422 F HN 0.701 nan 8.300 nan 0.000 0.469 423 Y N -0.339 119.965 120.300 0.007 0.000 2.570 423 Y HA 0.884 5.434 4.550 0.000 0.000 0.345 423 Y C -1.859 174.043 175.900 0.003 0.000 1.014 423 Y CA -1.928 56.139 58.100 -0.055 0.000 1.063 423 Y CB 1.454 39.892 38.460 -0.037 0.000 1.272 423 Y HN 0.593 nan 8.280 nan 0.000 0.477 424 V N 2.041 121.982 119.914 0.045 0.000 2.680 424 V HA 0.326 4.446 4.120 0.000 0.000 0.309 424 V C -0.546 175.640 176.094 0.152 0.000 1.052 424 V CA -1.027 61.234 62.300 -0.065 0.000 0.908 424 V CB 1.630 33.315 31.823 -0.230 0.000 1.001 424 V HN 0.893 nan 8.190 nan 0.000 0.431 425 E N 4.428 124.760 120.200 0.219 0.000 2.259 425 E HA 0.442 4.792 4.350 0.000 0.000 0.281 425 E C -1.288 175.399 176.600 0.145 0.000 1.027 425 E CA -0.543 55.983 56.400 0.209 0.000 0.838 425 E CB 1.030 30.885 29.700 0.259 0.000 1.066 425 E HN 0.644 nan 8.360 nan 0.000 0.401 426 L N 6.757 128.051 121.223 0.118 0.000 2.297 426 L HA 0.381 4.721 4.340 0.000 0.000 0.277 426 L C -0.183 176.749 176.870 0.103 0.000 1.040 426 L CA -0.632 54.290 54.840 0.137 0.000 0.867 426 L CB 0.313 42.458 42.059 0.143 0.000 1.244 426 L HN 0.569 nan 8.230 nan 0.000 0.433 427 I N 3.462 124.070 120.570 0.065 0.000 2.575 427 I HA 0.307 4.477 4.170 0.000 0.000 0.285 427 I C 0.365 176.428 176.117 -0.090 0.000 1.085 427 I CA -0.110 61.172 61.300 -0.031 0.000 1.403 427 I CB 0.481 38.414 38.000 -0.111 0.000 1.409 427 I HN 0.511 nan 8.210 nan 0.000 0.557 428 R N 3.933 124.389 120.500 -0.074 0.000 2.548 428 R HA 0.648 4.988 4.340 0.000 0.000 0.280 428 R C -0.246 175.964 176.300 -0.149 0.000 1.061 428 R CA -0.461 55.589 56.100 -0.083 0.000 0.915 428 R CB 2.090 32.462 30.300 0.120 0.000 1.210 428 R HN 0.971 nan 8.270 nan 0.000 0.442 429 G N 2.058 110.600 108.800 -0.430 0.000 2.342 429 G HA2 -0.171 3.789 3.960 0.000 0.000 0.220 429 G HA3 -0.171 3.789 3.960 0.000 0.000 0.220 429 G C -0.983 173.614 174.900 -0.505 0.000 1.243 429 G CA -0.999 43.707 45.100 -0.657 0.000 1.083 429 G HN 0.483 nan 8.290 nan 0.000 0.500 430 R N 1.404 121.633 120.500 -0.452 0.000 2.679 430 R HA 0.290 4.630 4.340 0.000 0.000 0.268 430 R C -1.068 175.045 176.300 -0.312 0.000 1.044 430 R CA -0.263 55.617 56.100 -0.368 0.000 1.105 430 R CB 0.783 30.896 30.300 -0.312 0.000 0.989 430 R HN 0.413 nan 8.270 nan 0.000 0.447 431 P HA 0.016 nan 4.420 nan 0.000 0.245 431 P C 0.079 177.209 177.300 -0.284 0.000 1.199 431 P CA 0.570 63.505 63.100 -0.275 0.000 0.807 431 P CB 0.525 32.101 31.700 -0.206 0.000 1.002 432 K N 0.866 121.058 120.400 -0.347 0.000 2.217 432 K HA -0.017 4.303 4.320 0.000 0.000 0.202 432 K C 0.772 177.233 176.600 -0.232 0.000 1.051 432 K CA 0.923 57.043 56.287 -0.278 0.000 0.952 432 K CB -0.082 32.163 32.500 -0.424 0.000 0.736 432 K HN 0.429 nan 8.250 nan 0.000 0.453 433 E N 2.124 122.126 120.200 -0.328 0.000 2.884 433 E HA 0.006 4.356 4.350 0.000 0.000 0.221 433 E C -0.103 176.258 176.600 -0.397 0.000 1.137 433 E CA -0.199 56.028 56.400 -0.287 0.000 1.160 433 E CB 0.410 29.934 29.700 -0.293 0.000 1.385 433 E HN 0.183 nan 8.360 nan 0.000 0.442 434 D N 1.080 121.262 120.400 -0.363 0.000 2.378 434 D HA -0.175 4.465 4.640 0.000 0.000 0.227 434 D C 1.265 177.233 176.300 -0.552 0.000 1.012 434 D CA 0.400 54.122 54.000 -0.464 0.000 0.905 434 D CB 0.185 40.756 40.800 -0.382 0.000 0.895 434 D HN 0.129 nan 8.370 nan 0.000 0.532 435 K N 0.067 120.217 120.400 -0.416 0.000 2.360 435 K HA -0.047 4.273 4.320 0.000 0.000 0.201 435 K C 0.836 177.193 176.600 -0.406 0.000 1.046 435 K CA 0.626 56.706 56.287 -0.344 0.000 0.945 435 K CB 0.196 32.574 32.500 -0.204 0.000 0.750 435 K HN 0.261 nan 8.250 nan 0.000 0.464 436 V N -4.406 115.160 119.914 -0.581 0.000 3.103 436 V HA 0.352 4.472 4.120 0.000 0.000 0.318 436 V C -0.272 175.384 176.094 -0.731 0.000 1.114 436 V CA -0.994 60.952 62.300 -0.590 0.000 1.020 436 V CB 1.131 32.375 31.823 -0.965 0.000 1.085 436 V HN 0.157 nan 8.190 nan 0.000 0.446 437 W N 0.081 121.202 121.300 -0.299 0.000 3.008 437 W HA 0.409 5.069 4.660 0.000 0.000 0.355 437 W C 0.545 177.033 176.519 -0.051 0.000 1.095 437 W CA -0.634 56.627 57.345 -0.140 0.000 1.738 437 W CB 0.338 29.785 29.460 -0.022 0.000 1.091 437 W HN 0.776 nan 8.180 nan 0.000 0.574 438 W N 0.586 121.907 121.300 0.036 0.000 2.436 438 W HA 0.755 5.415 4.660 0.000 0.000 0.347 438 W C -0.622 175.830 176.519 -0.112 0.000 1.136 438 W CA -0.874 56.455 57.345 -0.027 0.000 1.286 438 W CB 0.063 29.497 29.460 -0.043 0.000 1.253 438 W HN -0.458 nan 8.180 nan 0.000 0.617 439 T N 1.720 116.422 114.554 0.246 0.000 2.863 439 T HA 0.472 4.822 4.350 0.000 0.000 0.285 439 T C -0.692 174.151 174.700 0.238 0.000 1.009 439 T CA -0.280 61.893 62.100 0.121 0.000 0.989 439 T CB 2.045 70.891 68.868 -0.037 0.000 1.004 439 T HN 0.549 nan 8.240 nan 0.000 0.455 440 S N 1.768 117.613 115.700 0.243 0.000 2.800 440 S HA 0.780 5.250 4.470 0.000 0.000 0.293 440 S C -1.839 172.797 174.600 0.059 0.000 1.209 440 S CA -0.741 57.511 58.200 0.087 0.000 0.884 440 S CB 1.156 64.322 63.200 -0.056 0.000 1.244 440 S HN 1.072 nan 8.310 nan 0.000 0.540 441 N N -0.753 117.955 118.700 0.013 0.000 3.185 441 N HA 0.582 5.322 4.740 0.000 0.000 0.238 441 N C -1.189 174.335 175.510 0.024 0.000 1.451 441 N CA -0.317 52.751 53.050 0.030 0.000 0.888 441 N CB 1.278 39.778 38.487 0.022 0.000 1.413 441 N HN 0.749 nan 8.380 nan 0.000 0.511 442 S N -0.440 115.291 115.700 0.052 0.000 2.811 442 S HA 0.772 5.242 4.470 0.000 0.000 0.311 442 S C -0.985 173.639 174.600 0.040 0.000 1.152 442 S CA -0.878 57.353 58.200 0.052 0.000 0.864 442 S CB 0.885 64.131 63.200 0.077 0.000 1.226 442 S HN 0.578 nan 8.310 nan 0.000 0.541 443 I N 0.791 121.367 120.570 0.009 0.000 2.608 443 I HA 0.592 4.762 4.170 0.000 0.000 0.295 443 I C -1.320 174.786 176.117 -0.020 0.000 1.049 443 I CA -1.119 60.128 61.300 -0.089 0.000 1.063 443 I CB 2.278 39.992 38.000 -0.476 0.000 1.248 443 I HN 0.440 nan 8.210 nan 0.000 0.424 444 V N 3.696 123.600 119.914 -0.017 0.000 2.540 444 V HA 0.576 4.697 4.120 0.000 0.000 0.302 444 V C -0.395 175.640 176.094 -0.098 0.000 1.035 444 V CA -0.449 61.829 62.300 -0.037 0.000 0.873 444 V CB 1.828 33.642 31.823 -0.014 0.000 0.992 444 V HN 0.843 nan 8.190 nan 0.000 0.428 445 S N 4.600 120.237 115.700 -0.105 0.000 2.568 445 S HA 0.902 5.372 4.470 0.000 0.000 0.293 445 S C -0.637 173.765 174.600 -0.330 0.000 1.089 445 S CA -0.776 57.336 58.200 -0.147 0.000 0.945 445 S CB 2.337 65.704 63.200 0.278 0.000 1.077 445 S HN 0.613 nan 8.310 nan 0.000 0.485 446 M N 1.089 120.252 119.600 -0.730 0.000 2.690 446 M HA 0.713 5.193 4.480 0.000 0.000 0.302 446 M C -1.672 174.319 176.300 -0.515 0.000 1.234 446 M CA -0.019 54.904 55.300 -0.628 0.000 0.853 446 M CB 2.000 34.123 32.600 -0.795 0.000 1.748 446 M HN 0.891 nan 8.290 nan 0.000 0.469 447 c N 0.078 118.403 118.600 -0.458 0.000 2.994 447 c HA 0.787 5.357 4.570 0.000 0.000 0.305 447 c C -0.437 173.474 174.090 -0.299 0.000 1.251 447 c CA -1.056 55.039 56.329 -0.391 0.000 1.478 447 c CB 2.170 44.384 42.510 -0.493 0.000 1.922 447 c HN 0.947 nan 8.230 nan 0.000 0.472 448 S N 1.394 116.864 115.700 -0.383 0.000 2.585 448 S HA 0.600 5.070 4.470 0.000 0.000 0.273 448 S C -0.202 174.207 174.600 -0.319 0.000 1.339 448 S CA -0.304 57.491 58.200 -0.674 0.000 1.028 448 S CB 1.191 63.839 63.200 -0.920 0.000 0.906 448 S HN 1.063 nan 8.310 nan 0.000 0.528 449 S N -0.233 115.248 115.700 -0.365 0.000 2.632 449 S HA 0.605 5.075 4.470 0.000 0.000 0.289 449 S C 0.683 175.085 174.600 -0.330 0.000 1.115 449 S CA -0.091 57.983 58.200 -0.209 0.000 0.889 449 S CB 1.335 64.493 63.200 -0.071 0.000 1.116 449 S HN 1.000 nan 8.310 nan 0.000 0.486 450 T N -0.818 113.585 114.554 -0.252 0.000 3.044 450 T HA 0.296 4.646 4.350 0.000 0.000 0.250 450 T C 0.341 174.871 174.700 -0.283 0.000 1.081 450 T CA -0.104 61.829 62.100 -0.278 0.000 1.040 450 T CB -0.202 68.564 68.868 -0.170 0.000 0.962 450 T HN 0.538 nan 8.240 nan 0.000 0.506 451 E N 1.245 121.339 120.200 -0.178 0.000 2.409 451 E HA 0.291 4.641 4.350 0.000 0.000 0.257 451 E C -1.009 175.500 176.600 -0.151 0.000 1.150 451 E CA -0.311 56.056 56.400 -0.055 0.000 0.942 451 E CB 0.336 30.036 29.700 0.001 0.000 0.979 451 E HN 0.377 nan 8.360 nan 0.000 0.447 452 F N 1.201 121.160 119.950 0.015 0.000 2.334 452 F HA 0.280 4.807 4.527 0.000 0.000 0.367 452 F C 0.317 176.149 175.800 0.054 0.000 1.115 452 F CA -0.357 57.667 58.000 0.040 0.000 1.116 452 F CB 0.387 39.421 39.000 0.057 0.000 1.230 452 F HN 0.023 nan 8.300 nan 0.000 0.484 453 L N 2.302 123.637 121.223 0.186 0.000 2.352 453 L HA 0.663 5.003 4.340 0.000 0.000 0.269 453 L C 0.939 177.923 176.870 0.191 0.000 1.034 453 L CA -1.058 53.880 54.840 0.164 0.000 0.806 453 L CB 1.173 43.316 42.059 0.140 0.000 1.244 453 L HN 0.657 nan 8.230 nan 0.000 0.447 454 G N 0.807 109.701 108.800 0.157 0.000 2.544 454 G HA2 0.304 4.265 3.960 0.000 0.000 0.242 454 G HA3 0.304 4.265 3.960 0.000 0.000 0.242 454 G C -0.644 174.380 174.900 0.208 0.000 1.247 454 G CA -0.363 44.827 45.100 0.150 0.000 0.840 454 G HN 0.679 nan 8.290 nan 0.000 0.578 455 Q N -0.110 119.828 119.800 0.229 0.000 2.266 455 Q HA 0.558 4.898 4.340 0.000 0.000 0.261 455 Q C -1.414 174.791 176.000 0.341 0.000 0.985 455 Q CA -0.997 55.000 55.803 0.323 0.000 0.873 455 Q CB 2.185 31.111 28.738 0.314 0.000 1.306 455 Q HN 0.512 nan 8.270 nan 0.000 0.447 456 W N 2.070 123.499 121.300 0.215 0.000 3.055 456 W HA 0.394 5.054 4.660 0.000 0.000 0.340 456 W C -1.535 174.932 176.519 -0.086 0.000 1.180 456 W CA -0.836 56.483 57.345 -0.043 0.000 1.077 456 W CB 1.721 31.019 29.460 -0.270 0.000 1.479 456 W HN 0.903 nan 8.180 nan 0.000 0.593 457 D N -0.161 120.049 120.400 -0.316 0.000 2.374 457 D HA 0.436 5.076 4.640 0.000 0.000 0.239 457 D C -1.478 174.276 176.300 -0.909 0.000 0.991 457 D CA -0.470 53.344 54.000 -0.310 0.000 0.960 457 D CB 1.631 42.355 40.800 -0.126 0.000 1.284 457 D HN 0.347 nan 8.370 nan 0.000 0.512 458 W N 0.447 121.697 121.300 -0.084 0.000 2.451 458 W HA 0.310 4.970 4.660 0.000 0.000 0.285 458 W C -2.477 174.012 176.519 -0.049 0.000 1.024 458 W CA -1.621 55.659 57.345 -0.108 0.000 1.421 458 W CB 1.294 30.745 29.460 -0.015 0.000 1.319 458 W HN 0.049 nan 8.180 nan 0.000 0.366 459 P HA -0.011 nan 4.420 nan 0.000 0.271 459 P C 0.812 178.167 177.300 0.091 0.000 1.216 459 P CA 0.266 63.388 63.100 0.038 0.000 0.776 459 P CB 1.484 33.157 31.700 -0.044 0.000 0.881 460 D N 3.091 123.563 120.400 0.120 0.000 2.127 460 D HA -0.189 4.451 4.640 0.000 0.000 0.190 460 D C 1.446 177.815 176.300 0.114 0.000 1.000 460 D CA 2.907 56.986 54.000 0.131 0.000 0.839 460 D CB -0.507 40.384 40.800 0.151 0.000 0.955 460 D HN 0.609 nan 8.370 nan 0.000 0.446 461 G N -1.071 107.790 108.800 0.100 0.000 2.218 461 G HA2 -0.086 3.874 3.960 0.000 0.000 0.216 461 G HA3 -0.086 3.874 3.960 0.000 0.000 0.216 461 G C 0.397 175.365 174.900 0.114 0.000 0.994 461 G CA 0.436 45.586 45.100 0.084 0.000 0.637 461 G HN 0.803 nan 8.290 nan 0.000 0.505 462 A N 0.493 123.408 122.820 0.159 0.000 2.304 462 A HA 0.662 4.982 4.320 0.000 0.000 0.271 462 A C 0.380 178.054 177.584 0.150 0.000 1.091 462 A CA -0.070 52.100 52.037 0.222 0.000 0.812 462 A CB 0.455 19.668 19.000 0.355 0.000 1.056 462 A HN 0.275 nan 8.150 nan 0.000 0.489 463 K N 2.581 123.039 120.400 0.097 0.000 2.292 463 K HA 0.251 4.571 4.320 0.000 0.000 0.270 463 K C 0.103 176.741 176.600 0.062 0.000 1.062 463 K CA -0.653 55.569 56.287 -0.108 0.000 0.916 463 K CB 1.224 33.369 32.500 -0.591 0.000 1.166 463 K HN 0.570 nan 8.250 nan 0.000 0.458 464 I N 2.017 122.631 120.570 0.073 0.000 2.908 464 I HA -0.199 3.971 4.170 0.000 0.000 0.271 464 I C 1.338 177.550 176.117 0.160 0.000 1.275 464 I CA 1.466 62.822 61.300 0.092 0.000 1.446 464 I CB -0.349 37.600 38.000 -0.084 0.000 1.092 464 I HN 0.610 nan 8.210 nan 0.000 0.482 465 E N -0.845 119.383 120.200 0.047 0.000 2.474 465 E HA -0.085 4.265 4.350 0.000 0.000 0.194 465 E C 0.736 177.430 176.600 0.157 0.000 1.041 465 E CA 0.181 56.611 56.400 0.051 0.000 0.874 465 E CB 0.286 29.964 29.700 -0.036 0.000 0.914 465 E HN 0.446 nan 8.360 nan 0.000 0.498 466 Y N -1.380 119.026 120.300 0.177 0.000 2.493 466 Y HA 0.135 4.685 4.550 0.000 0.000 0.275 466 Y C 0.777 176.593 175.900 -0.140 0.000 1.183 466 Y CA -0.265 57.819 58.100 -0.027 0.000 1.258 466 Y CB -0.154 38.194 38.460 -0.187 0.000 1.108 466 Y HN 0.011 nan 8.280 nan 0.000 0.521 467 F N -0.985 119.110 119.950 0.242 0.000 2.678 467 F HA 0.282 4.809 4.527 0.000 0.000 0.305 467 F C 0.529 176.440 175.800 0.185 0.000 1.090 467 F CA -0.228 57.914 58.000 0.236 0.000 1.272 467 F CB 0.178 39.376 39.000 0.330 0.000 1.060 467 F HN -0.185 nan 8.300 nan 0.000 0.576 468 L N 0.000 121.396 121.223 0.289 0.000 2.949 468 L HA 0.000 4.340 4.340 0.000 0.000 0.249 468 L CA 0.000 54.956 54.840 0.194 0.000 0.813 468 L CB 0.000 42.146 42.059 0.146 0.000 0.961 468 L HN 0.000 nan 8.230 nan 0.000 0.502