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 3p4s_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEMKNLKIEV VRYNPEVDTA PHSAFYEVPY DATTSLLDAL GYIKDNLAPD DATA SEQUENCE LSYRWSCRMA ICGSCGMMVN NVPKLACKTF LRDYTDGMKV EALANFPIER DATA SEQUENCE DLVVDMTHFI ESLEAIKPYI IGNSRTADQG TNIQTPAQMA KYHQFSGCIN DATA SEQUENCE CGLCYAACPQ FGLNPEFIGP AAITLAHRYN EDSRDHGKKE RMAQLNSQNG DATA SEQUENCE VWSCTFVGYC SEVCPKHVDP AAAIQQGKVE SSKDFLIATL KPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.573 177.584 -0.018 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.014 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 2 E N 2.006 122.189 120.200 -0.029 0.000 2.278 2 E HA 0.692 5.039 4.350 -0.006 0.000 0.272 2 E C -1.241 175.321 176.600 -0.063 0.000 0.890 2 E CA -0.207 56.171 56.400 -0.037 0.000 0.770 2 E CB 1.475 31.157 29.700 -0.030 0.000 1.212 2 E HN 0.690 nan 8.360 nan 0.000 0.415 3 M N 3.244 122.798 119.600 -0.077 0.000 2.363 3 M HA 0.440 4.916 4.480 -0.006 0.000 0.343 3 M C -0.325 175.874 176.300 -0.168 0.000 1.165 3 M CA -0.653 54.568 55.300 -0.133 0.000 1.046 3 M CB 1.101 33.627 32.600 -0.123 0.000 1.648 3 M HN 0.311 nan 8.290 nan 0.000 0.452 4 K N 2.233 122.458 120.400 -0.292 0.000 2.295 4 K HA 0.211 4.527 4.320 -0.006 0.000 0.270 4 K C -0.840 175.611 176.600 -0.249 0.000 1.011 4 K CA -0.268 55.834 56.287 -0.310 0.000 0.953 4 K CB 0.355 32.574 32.500 -0.469 0.000 0.956 4 K HN 0.552 nan 8.250 nan 0.000 0.477 5 N N 0.618 119.312 118.700 -0.010 0.000 2.459 5 N HA 0.560 5.296 4.740 -0.006 0.000 0.288 5 N C -1.520 174.178 175.510 0.314 0.000 1.186 5 N CA -0.638 52.492 53.050 0.133 0.000 0.917 5 N CB 0.977 39.507 38.487 0.073 0.000 1.219 5 N HN 0.291 nan 8.380 nan 0.000 0.525 6 L N 0.153 121.521 121.223 0.242 0.000 2.482 6 L HA 0.427 4.764 4.340 -0.006 0.000 0.263 6 L C -1.194 175.736 176.870 0.100 0.000 0.957 6 L CA -0.600 54.326 54.840 0.143 0.000 0.836 6 L CB 1.731 43.776 42.059 -0.023 0.000 1.324 6 L HN 0.396 nan 8.230 nan 0.000 0.406 7 K N 5.063 125.522 120.400 0.097 0.000 2.267 7 K HA 0.551 4.867 4.320 -0.006 0.000 0.282 7 K C -1.077 175.603 176.600 0.135 0.000 1.078 7 K CA -0.230 56.136 56.287 0.131 0.000 0.903 7 K CB 0.353 32.930 32.500 0.128 0.000 1.111 7 K HN 0.609 nan 8.250 nan 0.000 0.475 8 I N 3.343 123.999 120.570 0.142 0.000 2.359 8 I HA 0.154 4.321 4.170 -0.006 0.000 0.294 8 I C 0.114 176.279 176.117 0.082 0.000 0.987 8 I CA -0.609 60.742 61.300 0.085 0.000 1.225 8 I CB 1.640 39.662 38.000 0.036 0.000 1.366 8 I HN 0.599 nan 8.210 nan 0.000 0.466 9 E N 6.117 126.290 120.200 -0.045 0.000 2.167 9 E HA 0.448 4.795 4.350 -0.006 0.000 0.284 9 E C -1.525 174.943 176.600 -0.220 0.000 1.016 9 E CA -0.532 55.669 56.400 -0.332 0.000 0.817 9 E CB 1.224 30.709 29.700 -0.358 0.000 1.080 9 E HN 0.359 nan 8.360 nan 0.000 0.397 10 V N 5.030 124.829 119.914 -0.193 0.000 2.487 10 V HA 0.229 4.346 4.120 -0.006 0.000 0.298 10 V C -0.218 175.798 176.094 -0.130 0.000 1.028 10 V CA -0.989 61.259 62.300 -0.087 0.000 0.860 10 V CB 1.744 33.594 31.823 0.045 0.000 0.991 10 V HN 0.505 nan 8.190 nan 0.000 0.427 11 V N 6.203 126.045 119.914 -0.119 0.000 2.389 11 V HA 0.398 4.514 4.120 -0.006 0.000 0.264 11 V C 0.414 176.442 176.094 -0.109 0.000 1.049 11 V CA -0.474 61.751 62.300 -0.126 0.000 0.932 11 V CB 0.586 32.356 31.823 -0.088 0.000 1.011 11 V HN 0.712 nan 8.190 nan 0.000 0.475 12 R N 3.679 124.048 120.500 -0.219 0.000 2.540 12 R HA 0.549 4.885 4.340 -0.006 0.000 0.287 12 R C -1.150 175.055 176.300 -0.158 0.000 0.980 12 R CA -0.698 55.282 56.100 -0.199 0.000 0.966 12 R CB 2.043 32.194 30.300 -0.249 0.000 1.106 12 R HN 0.695 nan 8.270 nan 0.000 0.480 13 Y N 1.335 121.562 120.300 -0.121 0.000 2.399 13 Y HA 0.263 4.810 4.550 -0.006 0.000 0.327 13 Y C -1.511 174.404 175.900 0.025 0.000 1.111 13 Y CA -0.894 57.188 58.100 -0.030 0.000 1.047 13 Y CB 1.598 40.051 38.460 -0.012 0.000 1.259 13 Y HN 0.511 nan 8.280 nan 0.000 0.434 14 N N 8.037 126.409 118.700 -0.548 0.000 2.483 14 N HA 0.433 5.170 4.740 -0.006 0.000 0.267 14 N C -2.479 172.612 175.510 -0.699 0.000 0.998 14 N CA -2.654 50.112 53.050 -0.473 0.000 0.918 14 N CB 2.517 40.903 38.487 -0.168 0.000 1.215 14 N HN 0.353 nan 8.380 nan 0.000 0.500 15 P HA -0.107 nan 4.420 nan 0.000 0.217 15 P C 0.591 177.791 177.300 -0.166 0.000 1.148 15 P CA 1.296 64.188 63.100 -0.345 0.000 0.828 15 P CB 0.546 32.179 31.700 -0.112 0.000 0.783 16 E N -0.996 119.121 120.200 -0.138 0.000 2.072 16 E HA -0.091 4.256 4.350 -0.006 0.000 0.191 16 E C 1.696 178.258 176.600 -0.063 0.000 0.985 16 E CA 1.216 57.572 56.400 -0.073 0.000 0.801 16 E CB -0.166 29.501 29.700 -0.055 0.000 0.750 16 E HN 0.122 nan 8.360 nan 0.000 0.452 17 V N 0.650 120.514 119.914 -0.083 0.000 2.743 17 V HA -0.009 4.108 4.120 -0.006 0.000 0.237 17 V C 0.181 176.254 176.094 -0.035 0.000 1.113 17 V CA 0.390 62.663 62.300 -0.046 0.000 1.141 17 V CB -0.012 31.794 31.823 -0.029 0.000 0.873 17 V HN 0.062 nan 8.190 nan 0.000 0.486 18 D N 0.956 121.319 120.400 -0.062 0.000 2.345 18 D HA 0.257 4.894 4.640 -0.006 0.000 0.247 18 D C 1.032 177.398 176.300 0.110 0.000 1.108 18 D CA 0.275 54.298 54.000 0.038 0.000 0.894 18 D CB 1.715 42.592 40.800 0.128 0.000 1.203 18 D HN 0.078 nan 8.370 nan 0.000 0.430 19 T N 0.195 114.840 114.554 0.153 0.000 2.851 19 T HA 0.231 4.578 4.350 -0.006 0.000 0.262 19 T C 0.714 175.565 174.700 0.252 0.000 1.043 19 T CA 0.779 62.979 62.100 0.167 0.000 1.140 19 T CB 0.236 69.165 68.868 0.101 0.000 0.872 19 T HN 0.541 nan 8.240 nan 0.000 0.446 20 A N 0.989 123.970 122.820 0.268 0.000 2.569 20 A HA 0.725 5.042 4.320 -0.006 0.000 0.290 20 A C -2.982 174.795 177.584 0.322 0.000 1.136 20 A CA -1.908 50.261 52.037 0.221 0.000 0.710 20 A CB 0.734 19.802 19.000 0.112 0.000 1.303 20 A HN 0.006 nan 8.150 nan 0.000 0.413 21 P HA 0.468 nan 4.420 nan 0.000 0.271 21 P C -1.089 176.302 177.300 0.152 0.000 1.218 21 P CA 0.486 63.679 63.100 0.155 0.000 0.780 21 P CB 0.381 32.078 31.700 -0.005 0.000 0.901 22 H N -2.162 116.965 119.070 0.095 0.000 2.928 22 H HA 0.710 5.263 4.556 -0.006 0.000 0.371 22 H C -0.858 174.485 175.328 0.025 0.000 1.186 22 H CA -1.035 55.049 56.048 0.060 0.000 1.134 22 H CB 0.740 30.543 29.762 0.068 0.000 1.824 22 H HN 0.086 nan 8.280 nan 0.000 0.554 23 S N 0.318 116.057 115.700 0.065 0.000 2.610 23 S HA 0.744 5.211 4.470 -0.006 0.000 0.273 23 S C -0.381 174.170 174.600 -0.082 0.000 1.274 23 S CA -0.154 57.972 58.200 -0.123 0.000 1.023 23 S CB 1.084 64.159 63.200 -0.207 0.000 0.962 23 S HN 0.914 nan 8.310 nan 0.000 0.523 24 A N 1.837 124.472 122.820 -0.309 0.000 2.455 24 A HA 0.772 5.089 4.320 -0.006 0.000 0.300 24 A C -1.444 175.804 177.584 -0.560 0.000 1.040 24 A CA -0.666 51.224 52.037 -0.246 0.000 0.697 24 A CB 0.667 19.625 19.000 -0.069 0.000 1.265 24 A HN 0.579 nan 8.150 nan 0.000 0.407 25 F N 0.888 120.580 119.950 -0.430 0.000 2.469 25 F HA 0.704 5.228 4.527 -0.005 0.000 0.332 25 F C -0.650 174.819 175.800 -0.552 0.000 1.103 25 F CA -0.332 57.480 58.000 -0.313 0.000 0.979 25 F CB 1.694 40.611 39.000 -0.138 0.000 1.137 25 F HN 0.484 nan 8.300 nan 0.000 0.463 26 Y N 0.611 121.018 120.300 0.179 0.000 2.421 26 Y HA 0.329 4.876 4.550 -0.005 0.000 0.339 26 Y C -0.214 175.758 175.900 0.120 0.000 0.996 26 Y CA -1.173 57.007 58.100 0.133 0.000 1.046 26 Y CB 1.620 40.138 38.460 0.097 0.000 1.226 26 Y HN 0.425 nan 8.280 nan 0.000 0.445 27 E N 3.071 123.423 120.200 0.253 0.000 2.105 27 E HA 0.353 4.700 4.350 -0.006 0.000 0.285 27 E C -1.131 175.564 176.600 0.158 0.000 1.055 27 E CA -0.237 56.268 56.400 0.175 0.000 0.843 27 E CB 1.547 31.327 29.700 0.133 0.000 1.067 27 E HN 0.353 nan 8.360 nan 0.000 0.398 28 V N 6.662 126.625 119.914 0.082 0.000 2.531 28 V HA 0.278 4.394 4.120 -0.006 0.000 0.301 28 V C -2.181 173.855 176.094 -0.097 0.000 1.034 28 V CA -1.960 60.290 62.300 -0.085 0.000 0.865 28 V CB 2.079 33.868 31.823 -0.057 0.000 0.995 28 V HN 0.502 nan 8.190 nan 0.000 0.424 29 P HA 0.281 nan 4.420 nan 0.000 0.275 29 P C -1.545 175.729 177.300 -0.043 0.000 1.227 29 P CA 0.078 63.090 63.100 -0.146 0.000 0.781 29 P CB 0.572 32.134 31.700 -0.230 0.000 0.906 30 Y N 0.260 120.498 120.300 -0.104 0.000 2.588 30 Y HA 0.745 5.291 4.550 -0.006 0.000 0.343 30 Y C -0.993 174.889 175.900 -0.030 0.000 1.065 30 Y CA -1.129 56.935 58.100 -0.061 0.000 1.038 30 Y CB 1.479 39.922 38.460 -0.028 0.000 1.297 30 Y HN 0.355 nan 8.280 nan 0.000 0.467 31 D N 0.958 121.384 120.400 0.043 0.000 2.781 31 D HA 0.466 5.103 4.640 -0.006 0.000 0.295 31 D C 0.652 177.033 176.300 0.135 0.000 1.143 31 D CA -0.455 53.529 54.000 -0.027 0.000 1.076 31 D CB 1.005 41.774 40.800 -0.052 0.000 1.444 31 D HN 0.849 nan 8.370 nan 0.000 0.567 32 A N -0.749 122.105 122.820 0.057 0.000 2.076 32 A HA -0.073 4.244 4.320 -0.006 0.000 0.220 32 A C 1.733 179.322 177.584 0.008 0.000 1.160 32 A CA 2.682 54.745 52.037 0.044 0.000 0.653 32 A CB -1.164 17.830 19.000 -0.011 0.000 0.801 32 A HN 0.726 nan 8.150 nan 0.000 0.455 33 T N -4.344 110.231 114.554 0.034 0.000 3.023 33 T HA 0.141 4.487 4.350 -0.006 0.000 0.253 33 T C 0.515 175.332 174.700 0.195 0.000 1.038 33 T CA 0.537 62.652 62.100 0.025 0.000 0.962 33 T CB -0.433 68.442 68.868 0.012 0.000 1.018 33 T HN 0.169 nan 8.240 nan 0.000 0.521 34 T N 4.084 118.768 114.554 0.217 0.000 2.784 34 T HA 0.386 4.732 4.350 -0.006 0.000 0.291 34 T C 0.552 175.424 174.700 0.286 0.000 0.942 34 T CA -0.229 61.998 62.100 0.211 0.000 1.161 34 T CB 0.570 69.540 68.868 0.170 0.000 0.885 34 T HN 0.616 nan 8.240 nan 0.000 0.534 35 S N 3.508 119.309 115.700 0.167 0.000 2.632 35 S HA 0.293 4.760 4.470 -0.006 0.000 0.271 35 S C 1.316 175.822 174.600 -0.155 0.000 1.260 35 S CA -1.007 57.129 58.200 -0.108 0.000 1.010 35 S CB 0.734 63.786 63.200 -0.246 0.000 0.965 35 S HN 0.479 nan 8.310 nan 0.000 0.534 36 L N 1.628 122.703 121.223 -0.247 0.000 2.079 36 L HA -0.006 4.331 4.340 -0.006 0.000 0.210 36 L C 2.041 178.747 176.870 -0.272 0.000 1.081 36 L CA 1.712 56.408 54.840 -0.240 0.000 0.752 36 L CB -1.257 40.643 42.059 -0.266 0.000 0.896 36 L HN 0.826 nan 8.230 nan 0.000 0.433 37 L N -0.297 120.756 121.223 -0.284 0.000 2.046 37 L HA -0.202 4.134 4.340 -0.006 0.000 0.208 37 L C 2.134 178.808 176.870 -0.326 0.000 1.077 37 L CA 1.879 56.516 54.840 -0.339 0.000 0.747 37 L CB -1.104 40.783 42.059 -0.286 0.000 0.896 37 L HN 0.360 nan 8.230 nan 0.000 0.432 38 D N -0.098 120.174 120.400 -0.212 0.000 2.104 38 D HA -0.194 4.443 4.640 -0.006 0.000 0.194 38 D C 2.134 178.371 176.300 -0.105 0.000 0.994 38 D CA 1.644 55.562 54.000 -0.136 0.000 0.830 38 D CB -0.141 40.628 40.800 -0.052 0.000 0.959 38 D HN 0.505 nan 8.370 nan 0.000 0.452 39 A N 0.919 123.666 122.820 -0.123 0.000 1.930 39 A HA -0.098 4.218 4.320 -0.006 0.000 0.217 39 A C 2.457 179.968 177.584 -0.122 0.000 1.175 39 A CA 0.752 52.733 52.037 -0.094 0.000 0.627 39 A CB -0.697 18.234 19.000 -0.116 0.000 0.815 39 A HN 0.177 nan 8.150 nan 0.000 0.443 40 L N -0.726 120.328 121.223 -0.281 0.000 2.046 40 L HA -0.143 4.194 4.340 -0.006 0.000 0.208 40 L C 2.861 179.588 176.870 -0.237 0.000 1.077 40 L CA 1.185 55.764 54.840 -0.436 0.000 0.747 40 L CB -1.067 40.416 42.059 -0.960 0.000 0.896 40 L HN 0.494 nan 8.230 nan 0.000 0.432 41 G N -0.759 107.946 108.800 -0.159 0.000 2.446 41 G HA2 -0.369 3.587 3.960 -0.006 0.000 0.217 41 G HA3 -0.369 3.587 3.960 -0.006 0.000 0.217 41 G C 1.514 176.429 174.900 0.024 0.000 1.168 41 G CA 0.962 46.060 45.100 -0.003 0.000 0.771 41 G HN 0.374 nan 8.290 nan 0.000 0.551 42 Y N 1.386 121.637 120.300 -0.082 0.000 2.165 42 Y HA -0.162 4.385 4.550 -0.005 0.000 0.286 42 Y C 2.592 178.460 175.900 -0.054 0.000 1.155 42 Y CA 1.688 59.757 58.100 -0.051 0.000 1.164 42 Y CB -0.132 38.304 38.460 -0.040 0.000 0.978 42 Y HN 0.224 nan 8.280 nan 0.000 0.513 43 I N 0.216 120.806 120.570 0.033 0.000 2.142 43 I HA -0.317 3.849 4.170 -0.006 0.000 0.240 43 I C 2.540 178.576 176.117 -0.135 0.000 1.078 43 I CA 1.857 63.090 61.300 -0.112 0.000 1.343 43 I CB -0.541 37.271 38.000 -0.314 0.000 1.046 43 I HN 0.098 nan 8.210 nan 0.000 0.405 44 K N 1.019 121.384 120.400 -0.059 0.000 2.063 44 K HA -0.240 4.077 4.320 -0.006 0.000 0.208 44 K C 1.631 178.201 176.600 -0.051 0.000 1.048 44 K CA 2.171 58.452 56.287 -0.011 0.000 0.928 44 K CB -0.046 32.508 32.500 0.090 0.000 0.713 44 K HN 0.224 nan 8.250 nan 0.000 0.442 45 D N -0.179 120.167 120.400 -0.090 0.000 2.144 45 D HA -0.100 4.537 4.640 -0.006 0.000 0.200 45 D C 1.301 177.510 176.300 -0.152 0.000 0.978 45 D CA 1.089 55.022 54.000 -0.111 0.000 0.833 45 D CB 0.029 40.752 40.800 -0.128 0.000 0.961 45 D HN 0.288 nan 8.370 nan 0.000 0.470 46 N N -1.029 117.525 118.700 -0.243 0.000 2.612 46 N HA 0.153 4.889 4.740 -0.006 0.000 0.224 46 N C 1.741 177.178 175.510 -0.121 0.000 1.051 46 N CA 0.150 53.056 53.050 -0.241 0.000 0.889 46 N CB 0.221 38.420 38.487 -0.481 0.000 1.449 46 N HN 0.121 nan 8.380 nan 0.000 0.442 47 L N 0.066 121.231 121.223 -0.097 0.000 2.298 47 L HA 0.439 4.775 4.340 -0.006 0.000 0.209 47 L C 0.259 177.176 176.870 0.079 0.000 1.084 47 L CA 0.291 55.161 54.840 0.050 0.000 0.816 47 L CB 0.076 42.235 42.059 0.167 0.000 0.967 47 L HN 0.020 nan 8.230 nan 0.000 0.460 48 A N -0.569 122.253 122.820 0.004 0.000 2.509 48 A HA 0.514 4.831 4.320 -0.006 0.000 0.282 48 A C -2.412 175.171 177.584 -0.002 0.000 1.054 48 A CA -0.613 51.442 52.037 0.030 0.000 0.820 48 A CB 0.755 19.796 19.000 0.070 0.000 1.333 48 A HN -0.156 nan 8.150 nan 0.000 0.409 49 P HA 0.022 nan 4.420 nan 0.000 0.241 49 P C 0.415 177.719 177.300 0.007 0.000 1.191 49 P CA 0.937 64.037 63.100 0.000 0.000 0.771 49 P CB 0.246 31.945 31.700 -0.002 0.000 0.929 50 D N -1.418 118.994 120.400 0.020 0.000 2.340 50 D HA 0.035 4.672 4.640 -0.006 0.000 0.217 50 D C 0.476 176.793 176.300 0.029 0.000 1.081 50 D CA -0.214 53.799 54.000 0.022 0.000 0.842 50 D CB -0.196 40.623 40.800 0.032 0.000 0.934 50 D HN 0.114 nan 8.370 nan 0.000 0.511 51 L N 1.238 122.483 121.223 0.036 0.000 2.380 51 L HA 0.309 4.646 4.340 -0.006 0.000 0.273 51 L C -0.489 176.429 176.870 0.081 0.000 1.138 51 L CA 0.103 54.986 54.840 0.071 0.000 0.832 51 L CB 1.391 43.491 42.059 0.068 0.000 1.124 51 L HN -0.217 nan 8.230 nan 0.000 0.454 52 S N 4.285 120.047 115.700 0.104 0.000 2.513 52 S HA 0.826 5.292 4.470 -0.006 0.000 0.299 52 S C -1.447 173.258 174.600 0.174 0.000 1.087 52 S CA -0.335 57.882 58.200 0.029 0.000 1.012 52 S CB 1.401 64.604 63.200 0.006 0.000 1.044 52 S HN 0.594 nan 8.310 nan 0.000 0.485 53 Y N -0.656 119.685 120.300 0.068 0.000 2.677 53 Y HA 0.659 5.206 4.550 -0.004 0.000 0.334 53 Y C -1.042 174.946 175.900 0.147 0.000 1.196 53 Y CA -1.494 56.658 58.100 0.088 0.000 1.059 53 Y CB 0.853 39.357 38.460 0.074 0.000 1.315 53 Y HN 0.402 nan 8.280 nan 0.000 0.455 54 R N 2.068 122.738 120.500 0.284 0.000 2.532 54 R HA 0.562 4.899 4.340 -0.006 0.000 0.295 54 R C -1.501 175.009 176.300 0.351 0.000 0.968 54 R CA -0.607 55.585 56.100 0.154 0.000 0.916 54 R CB 1.972 32.285 30.300 0.020 0.000 1.124 54 R HN 0.965 nan 8.270 nan 0.000 0.463 55 W N -0.250 121.063 121.300 0.023 0.000 3.235 55 W HA 0.209 4.867 4.660 -0.004 0.000 0.318 55 W C -1.391 175.129 176.519 0.001 0.000 1.124 55 W CA -0.626 56.739 57.345 0.034 0.000 1.110 55 W CB 0.558 30.085 29.460 0.112 0.000 1.415 55 W HN 0.605 nan 8.180 nan 0.000 0.563 56 S N 0.055 115.807 115.700 0.087 0.000 4.428 56 S HA -0.039 4.427 4.470 -0.006 0.000 0.199 56 S C 1.583 176.277 174.600 0.156 0.000 1.156 56 S CA 1.371 59.481 58.200 -0.149 0.000 1.134 56 S CB -0.830 62.236 63.200 -0.222 0.000 1.531 56 S HN 0.999 nan 8.310 nan 0.000 0.551 57 C N 3.194 122.572 119.300 0.130 0.000 2.422 57 C HA 0.384 4.841 4.460 -0.006 0.000 0.279 57 C C 1.609 176.696 174.990 0.161 0.000 1.305 57 C CA 1.189 60.276 59.018 0.114 0.000 1.757 57 C CB -1.664 26.117 27.740 0.068 0.000 1.962 57 C HN 0.799 nan 8.230 nan 0.000 0.499 58 R N -0.153 120.472 120.500 0.209 0.000 3.994 58 R HA -0.240 4.097 4.340 -0.006 0.000 0.403 58 R C 0.529 176.885 176.300 0.093 0.000 1.126 58 R CA 1.618 57.809 56.100 0.151 0.000 1.143 58 R CB -2.303 28.087 30.300 0.150 0.000 1.695 58 R HN 0.880 nan 8.270 nan 0.000 0.555 59 M N -4.122 115.530 119.600 0.086 0.000 3.262 59 M HA 0.567 5.044 4.480 -0.006 0.000 0.450 59 M C 0.300 176.638 176.300 0.062 0.000 1.524 59 M CA 0.224 55.568 55.300 0.073 0.000 0.770 59 M CB 1.686 34.329 32.600 0.072 0.000 1.459 59 M HN 0.141 nan 8.290 nan 0.000 0.517 60 A N 0.761 123.613 122.820 0.053 0.000 2.791 60 A HA -0.184 4.132 4.320 -0.006 0.000 0.292 60 A C 0.585 178.195 177.584 0.042 0.000 1.487 60 A CA 1.559 53.622 52.037 0.043 0.000 0.760 60 A CB -1.962 17.067 19.000 0.048 0.000 1.031 60 A HN 0.876 nan 8.150 nan 0.000 0.503 61 I N -1.922 118.671 120.570 0.038 0.000 4.770 61 I HA 0.064 4.230 4.170 -0.006 0.000 0.327 61 I C 1.965 178.093 176.117 0.017 0.000 1.271 61 I CA 1.236 62.554 61.300 0.030 0.000 1.320 61 I CB 0.529 38.548 38.000 0.033 0.000 1.319 61 I HN 0.931 nan 8.210 nan 0.000 0.462 62 C N 0.547 119.855 119.300 0.015 0.000 2.518 62 C HA 0.569 5.025 4.460 -0.006 0.000 0.279 62 C C 2.116 177.089 174.990 -0.027 0.000 1.279 62 C CA 0.704 59.717 59.018 -0.007 0.000 1.703 62 C CB -0.611 27.123 27.740 -0.010 0.000 2.072 62 C HN 0.769 nan 8.230 nan 0.000 0.487 63 G N 0.478 109.266 108.800 -0.020 0.000 2.184 63 G HA2 -0.220 3.736 3.960 -0.006 0.000 0.206 63 G HA3 -0.220 3.736 3.960 -0.006 0.000 0.206 63 G C 0.828 175.685 174.900 -0.072 0.000 0.995 63 G CA 0.809 45.882 45.100 -0.045 0.000 0.651 63 G HN 1.399 nan 8.290 nan 0.000 0.511 64 S N -1.297 114.371 115.700 -0.053 0.000 2.701 64 S HA 0.241 4.707 4.470 -0.006 0.000 0.220 64 S C 1.594 176.193 174.600 -0.001 0.000 0.954 64 S CA 0.921 59.084 58.200 -0.062 0.000 0.936 64 S CB 0.081 63.240 63.200 -0.069 0.000 0.777 64 S HN 0.821 nan 8.310 nan 0.000 0.518 65 C N 2.062 121.372 119.300 0.016 0.000 2.791 65 C HA 0.477 4.934 4.460 -0.006 0.000 0.270 65 C C 1.582 176.580 174.990 0.013 0.000 1.257 65 C CA -0.485 58.563 59.018 0.050 0.000 1.699 65 C CB -1.781 25.985 27.740 0.043 0.000 1.904 65 C HN 0.702 nan 8.230 nan 0.000 0.603 66 G N 2.237 111.033 108.800 -0.008 0.000 2.365 66 G HA2 0.471 4.428 3.960 -0.006 0.000 0.249 66 G HA3 0.471 4.428 3.960 -0.006 0.000 0.249 66 G C -0.453 174.453 174.900 0.010 0.000 1.288 66 G CA 0.422 45.521 45.100 -0.001 0.000 0.887 66 G HN 0.676 nan 8.290 nan 0.000 0.524 67 M N 1.369 120.976 119.600 0.011 0.000 3.012 67 M HA 0.530 5.006 4.480 -0.006 0.000 0.272 67 M C -1.379 174.926 176.300 0.008 0.000 1.187 67 M CA -1.173 54.132 55.300 0.009 0.000 0.813 67 M CB 1.705 34.290 32.600 -0.025 0.000 1.626 67 M HN 0.208 nan 8.290 nan 0.000 0.507 68 M N 2.409 122.012 119.600 0.006 0.000 2.209 68 M HA 0.591 5.068 4.480 -0.006 0.000 0.355 68 M C -1.004 175.270 176.300 -0.044 0.000 1.171 68 M CA -0.706 54.599 55.300 0.007 0.000 1.069 68 M CB 1.081 33.697 32.600 0.027 0.000 1.622 68 M HN 0.578 nan 8.290 nan 0.000 0.459 69 V N 4.658 124.545 119.914 -0.046 0.000 2.380 69 V HA 0.302 4.418 4.120 -0.006 0.000 0.286 69 V C -0.164 175.907 176.094 -0.039 0.000 1.015 69 V CA -0.934 61.290 62.300 -0.126 0.000 0.834 69 V CB 1.147 32.824 31.823 -0.243 0.000 1.009 69 V HN 0.936 nan 8.190 nan 0.000 0.428 70 N N 4.701 123.380 118.700 -0.034 0.000 2.714 70 N HA -0.204 4.533 4.740 -0.006 0.000 0.253 70 N C 0.544 176.091 175.510 0.061 0.000 1.024 70 N CA 1.080 54.153 53.050 0.037 0.000 0.726 70 N CB -1.072 37.480 38.487 0.110 0.000 0.908 70 N HN 0.885 nan 8.380 nan 0.000 0.542 71 N N -3.557 115.170 118.700 0.045 0.000 2.753 71 N HA -0.182 4.555 4.740 -0.006 0.000 0.251 71 N C -0.850 174.719 175.510 0.099 0.000 1.097 71 N CA 1.200 54.287 53.050 0.062 0.000 0.786 71 N CB -1.138 37.381 38.487 0.053 0.000 1.137 71 N HN 0.354 nan 8.380 nan 0.000 0.566 72 V N 0.547 120.522 119.914 0.101 0.000 2.540 72 V HA 0.423 4.540 4.120 -0.006 0.000 0.302 72 V C -2.187 173.964 176.094 0.096 0.000 1.035 72 V CA -1.590 60.792 62.300 0.137 0.000 0.873 72 V CB 2.309 34.227 31.823 0.158 0.000 0.992 72 V HN -0.193 nan 8.190 nan 0.000 0.428 73 P HA 0.324 nan 4.420 nan 0.000 0.270 73 P C -0.737 176.582 177.300 0.032 0.000 1.242 73 P CA 0.064 63.200 63.100 0.062 0.000 0.768 73 P CB 0.289 32.022 31.700 0.055 0.000 0.820 74 K N 2.520 122.931 120.400 0.018 0.000 2.512 74 K HA 0.493 4.810 4.320 -0.006 0.000 0.263 74 K C -0.791 175.796 176.600 -0.021 0.000 0.966 74 K CA -1.020 55.267 56.287 0.001 0.000 0.851 74 K CB 1.960 34.465 32.500 0.007 0.000 1.395 74 K HN 0.227 nan 8.250 nan 0.000 0.440 75 L N 1.947 123.151 121.223 -0.032 0.000 2.260 75 L HA 0.244 4.581 4.340 -0.006 0.000 0.289 75 L C 1.391 178.203 176.870 -0.096 0.000 1.057 75 L CA -0.256 54.558 54.840 -0.044 0.000 0.811 75 L CB 1.219 43.261 42.059 -0.027 0.000 1.184 75 L HN 0.900 nan 8.230 nan 0.000 0.429 76 A N 2.350 125.105 122.820 -0.107 0.000 1.948 76 A HA -0.263 4.053 4.320 -0.006 0.000 0.220 76 A C 2.303 179.760 177.584 -0.212 0.000 1.177 76 A CA 2.042 53.974 52.037 -0.175 0.000 0.636 76 A CB -0.943 17.949 19.000 -0.180 0.000 0.815 76 A HN 1.019 nan 8.150 nan 0.000 0.449 77 C N -0.740 118.477 119.300 -0.138 0.000 2.392 77 C HA -0.147 4.310 4.460 -0.006 0.000 0.276 77 C C 2.211 177.073 174.990 -0.213 0.000 1.212 77 C CA 1.868 60.816 59.018 -0.117 0.000 1.791 77 C CB -0.764 26.961 27.740 -0.026 0.000 2.063 77 C HN 0.606 nan 8.230 nan 0.000 0.481 78 K N -0.650 119.586 120.400 -0.273 0.000 2.501 78 K HA 0.135 4.451 4.320 -0.006 0.000 0.204 78 K C -0.311 175.911 176.600 -0.630 0.000 1.067 78 K CA -0.011 56.044 56.287 -0.386 0.000 1.060 78 K CB 0.374 32.824 32.500 -0.083 0.000 0.873 78 K HN 0.399 nan 8.250 nan 0.000 0.540 79 T N 1.050 115.262 114.554 -0.570 0.000 2.845 79 T HA 0.396 4.743 4.350 -0.006 0.000 0.288 79 T C -0.628 173.732 174.700 -0.566 0.000 0.980 79 T CA -0.006 61.870 62.100 -0.372 0.000 1.071 79 T CB 0.380 69.136 68.868 -0.187 0.000 0.941 79 T HN -0.017 nan 8.240 nan 0.000 0.487 80 F N 2.070 122.096 119.950 0.126 0.000 2.467 80 F HA 0.386 4.909 4.527 -0.005 0.000 0.336 80 F C 1.297 177.169 175.800 0.121 0.000 1.123 80 F CA -1.034 57.019 58.000 0.088 0.000 0.964 80 F CB 1.216 40.254 39.000 0.062 0.000 1.136 80 F HN 0.378 nan 8.300 nan 0.000 0.447 81 L N 2.601 123.946 121.223 0.204 0.000 2.187 81 L HA -0.184 4.153 4.340 -0.006 0.000 0.213 81 L C 2.657 179.491 176.870 -0.060 0.000 1.100 81 L CA 1.256 56.101 54.840 0.008 0.000 0.765 81 L CB -0.576 41.371 42.059 -0.187 0.000 0.904 81 L HN 0.696 nan 8.230 nan 0.000 0.437 82 R N 0.080 120.637 120.500 0.095 0.000 2.139 82 R HA -0.208 4.129 4.340 -0.006 0.000 0.243 82 R C 1.382 177.703 176.300 0.036 0.000 1.145 82 R CA 1.947 58.112 56.100 0.107 0.000 0.976 82 R CB -0.533 29.846 30.300 0.132 0.000 0.866 82 R HN 0.311 nan 8.270 nan 0.000 0.449 83 D N 0.241 120.657 120.400 0.027 0.000 2.149 83 D HA -0.095 4.541 4.640 -0.006 0.000 0.201 83 D C 0.286 176.410 176.300 -0.294 0.000 0.972 83 D CA 1.096 54.999 54.000 -0.162 0.000 0.835 83 D CB -0.040 40.591 40.800 -0.281 0.000 0.966 83 D HN 0.364 nan 8.370 nan 0.000 0.476 84 Y N 1.078 121.350 120.300 -0.046 0.000 2.928 84 Y HA 0.119 4.666 4.550 -0.005 0.000 0.390 84 Y C 1.774 177.620 175.900 -0.090 0.000 1.101 84 Y CA -0.382 57.684 58.100 -0.058 0.000 1.777 84 Y CB -0.363 38.059 38.460 -0.063 0.000 1.720 84 Y HN -0.119 nan 8.280 nan 0.000 0.484 85 T N -3.818 110.740 114.554 0.008 0.000 2.788 85 T HA -0.197 4.150 4.350 -0.006 0.000 0.268 85 T C 1.117 175.837 174.700 0.033 0.000 1.044 85 T CA 1.896 63.999 62.100 0.004 0.000 1.139 85 T CB -0.067 68.821 68.868 0.033 0.000 0.867 85 T HN 0.313 nan 8.240 nan 0.000 0.454 86 D N 1.579 122.005 120.400 0.043 0.000 2.183 86 D HA 0.378 5.015 4.640 -0.006 0.000 0.203 86 D C 1.139 177.476 176.300 0.062 0.000 0.969 86 D CA 1.294 55.323 54.000 0.049 0.000 0.842 86 D CB -0.219 40.607 40.800 0.043 0.000 0.957 86 D HN 0.748 nan 8.370 nan 0.000 0.484 87 G N -0.739 108.110 108.800 0.082 0.000 2.384 87 G HA2 0.403 4.359 3.960 -0.006 0.000 0.300 87 G HA3 0.403 4.359 3.960 -0.006 0.000 0.300 87 G C -1.894 173.064 174.900 0.096 0.000 1.582 87 G CA -0.894 44.256 45.100 0.084 0.000 0.875 87 G HN 0.025 nan 8.290 nan 0.000 0.628 88 M N 1.183 120.809 119.600 0.043 0.000 2.277 88 M HA 0.643 5.119 4.480 -0.006 0.000 0.282 88 M C -1.629 174.627 176.300 -0.073 0.000 1.074 88 M CA -0.805 54.464 55.300 -0.051 0.000 0.954 88 M CB 2.052 34.566 32.600 -0.144 0.000 1.672 88 M HN 0.520 nan 8.290 nan 0.000 0.471 89 K N 4.344 124.685 120.400 -0.099 0.000 2.463 89 K HA 0.648 4.964 4.320 -0.006 0.000 0.255 89 K C -2.010 174.517 176.600 -0.122 0.000 0.942 89 K CA -0.612 55.619 56.287 -0.094 0.000 0.814 89 K CB 1.870 34.343 32.500 -0.044 0.000 1.122 89 K HN 0.567 nan 8.250 nan 0.000 0.425 90 V N 4.424 124.260 119.914 -0.129 0.000 2.313 90 V HA 0.295 4.411 4.120 -0.006 0.000 0.278 90 V C -0.408 175.633 176.094 -0.088 0.000 1.017 90 V CA -0.670 61.554 62.300 -0.125 0.000 0.823 90 V CB 1.021 32.755 31.823 -0.149 0.000 1.010 90 V HN 0.829 nan 8.190 nan 0.000 0.443 91 E N 2.377 122.541 120.200 -0.060 0.000 2.232 91 E HA 0.769 5.116 4.350 -0.006 0.000 0.264 91 E C 0.052 176.646 176.600 -0.011 0.000 0.973 91 E CA -0.793 55.588 56.400 -0.033 0.000 0.849 91 E CB 1.933 31.623 29.700 -0.016 0.000 1.198 91 E HN 0.764 nan 8.360 nan 0.000 0.407 92 A N 1.360 124.184 122.820 0.008 0.000 2.425 92 A HA 0.111 4.428 4.320 -0.006 0.000 0.242 92 A C -0.214 177.413 177.584 0.071 0.000 1.077 92 A CA -0.378 51.681 52.037 0.036 0.000 0.781 92 A CB 0.112 19.137 19.000 0.043 0.000 1.020 92 A HN 0.487 nan 8.150 nan 0.000 0.494 93 L N 1.587 122.872 121.223 0.104 0.000 2.640 93 L HA 0.269 4.605 4.340 -0.006 0.000 0.280 93 L C 0.964 177.984 176.870 0.250 0.000 1.229 93 L CA 1.034 55.984 54.840 0.182 0.000 0.919 93 L CB -0.538 41.654 42.059 0.222 0.000 1.168 93 L HN 0.866 nan 8.230 nan 0.000 0.496 94 A N 4.463 127.402 122.820 0.198 0.000 2.386 94 A HA 0.317 4.634 4.320 -0.006 0.000 0.246 94 A C 1.033 178.685 177.584 0.114 0.000 1.089 94 A CA 0.216 52.338 52.037 0.141 0.000 0.790 94 A CB -0.041 19.022 19.000 0.105 0.000 1.042 94 A HN 0.958 nan 8.150 nan 0.000 0.497 95 N N -2.217 116.492 118.700 0.015 0.000 2.778 95 N HA -0.163 4.573 4.740 -0.006 0.000 0.249 95 N C -0.925 174.437 175.510 -0.247 0.000 1.069 95 N CA 1.804 54.776 53.050 -0.131 0.000 0.831 95 N CB -1.560 36.873 38.487 -0.090 0.000 1.142 95 N HN 0.472 nan 8.380 nan 0.000 0.573 96 F N 0.232 120.255 119.950 0.123 0.000 2.551 96 F HA 0.496 5.020 4.527 -0.005 0.000 0.316 96 F C -1.907 173.920 175.800 0.046 0.000 1.089 96 F CA -2.324 55.745 58.000 0.114 0.000 0.915 96 F CB 1.439 40.516 39.000 0.127 0.000 1.186 96 F HN -0.296 nan 8.300 nan 0.000 0.456 97 P HA 0.271 nan 4.420 nan 0.000 0.271 97 P C -0.541 176.816 177.300 0.095 0.000 1.216 97 P CA -0.010 63.163 63.100 0.121 0.000 0.771 97 P CB 0.516 32.281 31.700 0.109 0.000 0.864 98 I N 3.367 123.947 120.570 0.018 0.000 2.322 98 I HA 0.055 4.222 4.170 -0.006 0.000 0.292 98 I C 1.546 177.704 176.117 0.069 0.000 1.060 98 I CA -0.121 61.184 61.300 0.008 0.000 1.309 98 I CB 0.769 38.709 38.000 -0.100 0.000 1.415 98 I HN 0.362 nan 8.210 nan 0.000 0.492 99 E N 4.807 125.075 120.200 0.113 0.000 2.051 99 E HA -0.031 4.316 4.350 -0.006 0.000 0.189 99 E C 0.618 177.358 176.600 0.233 0.000 0.979 99 E CA 0.833 57.322 56.400 0.149 0.000 0.803 99 E CB 0.210 29.958 29.700 0.081 0.000 0.761 99 E HN 0.492 nan 8.360 nan 0.000 0.451 100 R N 0.116 120.739 120.500 0.205 0.000 2.634 100 R HA 0.087 4.424 4.340 -0.006 0.000 0.263 100 R C -0.442 175.957 176.300 0.164 0.000 1.060 100 R CA 0.038 56.253 56.100 0.192 0.000 0.898 100 R CB 0.632 30.979 30.300 0.078 0.000 1.253 100 R HN -0.213 nan 8.270 nan 0.000 0.461 101 D N 1.846 122.343 120.400 0.162 0.000 4.057 101 D HA -0.326 4.311 4.640 -0.006 0.000 0.389 101 D C 0.727 177.084 176.300 0.095 0.000 0.607 101 D CA 2.730 56.797 54.000 0.112 0.000 0.951 101 D CB -0.408 40.444 40.800 0.087 0.000 0.346 101 D HN 0.561 nan 8.370 nan 0.000 0.281 102 L N 0.430 121.708 121.223 0.092 0.000 2.818 102 L HA 0.228 4.565 4.340 -0.006 0.000 0.243 102 L C 0.035 176.950 176.870 0.075 0.000 1.185 102 L CA -0.241 54.645 54.840 0.076 0.000 0.988 102 L CB 0.794 42.899 42.059 0.076 0.000 1.292 102 L HN -0.078 nan 8.230 nan 0.000 0.519 103 V N 0.505 120.462 119.914 0.072 0.000 2.394 103 V HA 0.375 4.492 4.120 -0.006 0.000 0.282 103 V C 0.151 176.263 176.094 0.029 0.000 1.031 103 V CA -0.447 61.877 62.300 0.040 0.000 0.881 103 V CB 2.435 34.277 31.823 0.032 0.000 0.982 103 V HN -0.155 nan 8.190 nan 0.000 0.451 104 V N 3.046 122.950 119.914 -0.016 0.000 2.919 104 V HA 0.437 4.553 4.120 -0.006 0.000 0.316 104 V C -0.437 175.615 176.094 -0.070 0.000 1.077 104 V CA -0.747 61.539 62.300 -0.023 0.000 0.977 104 V CB 2.371 34.166 31.823 -0.045 0.000 1.039 104 V HN 0.893 nan 8.190 nan 0.000 0.441 105 D N 2.985 123.376 120.400 -0.016 0.000 2.339 105 D HA 0.265 4.902 4.640 -0.006 0.000 0.241 105 D C 0.133 176.389 176.300 -0.073 0.000 1.183 105 D CA 0.075 54.068 54.000 -0.010 0.000 0.859 105 D CB 0.934 41.776 40.800 0.069 0.000 1.067 105 D HN 0.402 nan 8.370 nan 0.000 0.484 106 M N 3.172 122.669 119.600 -0.172 0.000 2.756 106 M HA 0.042 4.518 4.480 -0.006 0.000 0.320 106 M C 1.184 177.471 176.300 -0.022 0.000 1.245 106 M CA -0.222 54.922 55.300 -0.259 0.000 0.972 106 M CB 0.521 32.837 32.600 -0.474 0.000 1.327 106 M HN 0.247 nan 8.290 nan 0.000 0.505 107 T N -0.957 113.639 114.554 0.071 0.000 2.674 107 T HA -0.215 4.132 4.350 -0.006 0.000 0.265 107 T C 1.614 176.412 174.700 0.164 0.000 1.039 107 T CA 1.810 63.969 62.100 0.099 0.000 1.150 107 T CB -0.313 68.615 68.868 0.101 0.000 0.864 107 T HN 0.542 nan 8.240 nan 0.000 0.427 108 H N 0.137 119.318 119.070 0.185 0.000 2.390 108 H HA -0.095 4.458 4.556 -0.006 0.000 0.298 108 H C 1.872 177.283 175.328 0.139 0.000 1.106 108 H CA 1.784 57.955 56.048 0.205 0.000 1.297 108 H CB -0.464 29.503 29.762 0.341 0.000 1.375 108 H HN 0.404 nan 8.280 nan 0.000 0.509 109 F N 0.479 120.457 119.950 0.048 0.000 2.010 109 F HA -0.265 4.259 4.527 -0.006 0.000 0.296 109 F C 2.186 177.877 175.800 -0.181 0.000 1.146 109 F CA 1.660 59.538 58.000 -0.205 0.000 1.181 109 F CB -0.276 38.537 39.000 -0.312 0.000 0.965 109 F HN 0.126 nan 8.300 nan 0.000 0.480 110 I N 0.755 121.502 120.570 0.294 0.000 2.145 110 I HA -0.343 3.824 4.170 -0.006 0.000 0.244 110 I C 2.283 178.420 176.117 0.034 0.000 1.075 110 I CA 1.866 63.260 61.300 0.157 0.000 1.332 110 I CB -1.629 36.404 38.000 0.056 0.000 1.033 110 I HN 0.413 nan 8.210 nan 0.000 0.410 111 E N 0.455 120.642 120.200 -0.022 0.000 2.110 111 E HA -0.147 4.199 4.350 -0.006 0.000 0.193 111 E C 2.369 178.880 176.600 -0.149 0.000 0.988 111 E CA 1.430 57.784 56.400 -0.077 0.000 0.804 111 E CB -0.039 29.613 29.700 -0.079 0.000 0.745 111 E HN 0.395 nan 8.360 nan 0.000 0.458 112 S N 1.167 116.708 115.700 -0.265 0.000 2.368 112 S HA -0.117 4.350 4.470 -0.006 0.000 0.225 112 S C 1.982 176.464 174.600 -0.196 0.000 1.030 112 S CA 0.599 58.627 58.200 -0.287 0.000 0.999 112 S CB -0.181 62.788 63.200 -0.386 0.000 0.844 112 S HN 0.223 nan 8.310 nan 0.000 0.459 113 L N 1.393 122.512 121.223 -0.172 0.000 2.083 113 L HA -0.147 4.189 4.340 -0.006 0.000 0.209 113 L C 2.346 179.190 176.870 -0.043 0.000 1.083 113 L CA 1.440 56.228 54.840 -0.087 0.000 0.752 113 L CB -0.271 41.805 42.059 0.028 0.000 0.899 113 L HN 0.353 nan 8.230 nan 0.000 0.433 114 E N -0.349 119.831 120.200 -0.033 0.000 2.072 114 E HA -0.220 4.127 4.350 -0.006 0.000 0.191 114 E C 2.179 178.762 176.600 -0.029 0.000 0.985 114 E CA 1.041 57.436 56.400 -0.009 0.000 0.801 114 E CB -0.206 29.493 29.700 -0.002 0.000 0.750 114 E HN 0.628 nan 8.360 nan 0.000 0.452 115 A N 1.572 124.357 122.820 -0.058 0.000 2.024 115 A HA -0.173 4.144 4.320 -0.006 0.000 0.220 115 A C 2.183 179.723 177.584 -0.073 0.000 1.164 115 A CA 1.344 53.347 52.037 -0.057 0.000 0.643 115 A CB -0.690 18.270 19.000 -0.067 0.000 0.806 115 A HN 0.367 nan 8.150 nan 0.000 0.451 116 I N -4.296 116.214 120.570 -0.099 0.000 3.684 116 I HA 0.193 4.360 4.170 -0.006 0.000 0.304 116 I C 0.172 176.159 176.117 -0.216 0.000 1.278 116 I CA -0.059 61.165 61.300 -0.126 0.000 1.272 116 I CB -0.506 37.428 38.000 -0.111 0.000 1.029 116 I HN 0.144 nan 8.210 nan 0.000 0.458 117 K N 0.925 121.172 120.400 -0.255 0.000 4.361 117 K HA -0.105 4.212 4.320 -0.006 0.000 0.294 117 K C -2.252 173.793 176.600 -0.926 0.000 0.970 117 K CA 0.452 56.382 56.287 -0.594 0.000 0.913 117 K CB -1.301 30.850 32.500 -0.582 0.000 1.583 117 K HN 0.340 nan 8.250 nan 0.000 0.438 118 P HA 0.107 nan 4.420 nan 0.000 0.219 118 P C -1.279 175.440 177.300 -0.968 0.000 1.832 118 P CA 0.051 62.751 63.100 -0.668 0.000 1.014 118 P CB -0.385 31.244 31.700 -0.117 0.000 1.939 119 Y N -0.818 118.807 120.300 -1.124 0.000 2.641 119 Y HA 0.420 4.967 4.550 -0.005 0.000 0.333 119 Y C -0.410 175.163 175.900 -0.545 0.000 1.174 119 Y CA -2.146 55.479 58.100 -0.791 0.000 1.057 119 Y CB 0.263 38.537 38.460 -0.311 0.000 1.322 119 Y HN -0.246 nan 8.280 nan 0.000 0.457 120 I N 3.418 123.998 120.570 0.018 0.000 2.741 120 I HA 0.035 4.202 4.170 -0.006 0.000 0.288 120 I C -0.005 176.187 176.117 0.124 0.000 1.192 120 I CA 0.326 61.682 61.300 0.093 0.000 1.426 120 I CB -0.497 37.585 38.000 0.136 0.000 1.367 120 I HN 0.564 nan 8.210 nan 0.000 0.563 121 I N 4.243 124.856 120.570 0.072 0.000 2.436 121 I HA 0.381 4.547 4.170 -0.006 0.000 0.289 121 I C 0.810 177.004 176.117 0.130 0.000 1.010 121 I CA -0.508 60.849 61.300 0.095 0.000 1.098 121 I CB 1.852 39.867 38.000 0.025 0.000 1.266 121 I HN 0.773 nan 8.210 nan 0.000 0.434 122 G N 3.768 112.637 108.800 0.115 0.000 2.221 122 G HA2 -0.269 3.688 3.960 -0.006 0.000 0.265 122 G HA3 -0.269 3.688 3.960 -0.006 0.000 0.265 122 G C -0.157 174.813 174.900 0.116 0.000 1.041 122 G CA -0.197 44.960 45.100 0.095 0.000 0.807 122 G HN 0.650 nan 8.290 nan 0.000 0.502 123 N N 0.331 119.128 118.700 0.162 0.000 2.469 123 N HA 0.431 5.167 4.740 -0.006 0.000 0.253 123 N C 1.345 176.894 175.510 0.063 0.000 0.970 123 N CA 0.181 53.324 53.050 0.154 0.000 0.940 123 N CB 1.298 39.925 38.487 0.233 0.000 1.128 123 N HN 0.317 nan 8.380 nan 0.000 0.503 124 S N 2.439 118.147 115.700 0.014 0.000 2.593 124 S HA 0.086 4.553 4.470 -0.006 0.000 0.217 124 S C 0.934 175.542 174.600 0.013 0.000 0.966 124 S CA -0.273 57.930 58.200 0.006 0.000 0.914 124 S CB 0.240 63.430 63.200 -0.017 0.000 0.776 124 S HN 0.557 nan 8.310 nan 0.000 0.523 125 R N 2.374 122.890 120.500 0.026 0.000 2.640 125 R HA 0.169 4.506 4.340 -0.006 0.000 0.270 125 R C 0.000 176.315 176.300 0.024 0.000 1.024 125 R CA 0.949 57.065 56.100 0.027 0.000 1.085 125 R CB 0.230 30.555 30.300 0.041 0.000 0.963 125 R HN 0.478 nan 8.270 nan 0.000 0.426 126 T N 0.245 114.810 114.554 0.018 0.000 2.932 126 T HA 0.493 4.840 4.350 -0.006 0.000 0.289 126 T C 1.073 175.783 174.700 0.015 0.000 1.039 126 T CA -0.420 61.688 62.100 0.015 0.000 1.024 126 T CB 1.884 70.758 68.868 0.009 0.000 1.090 126 T HN 0.587 nan 8.240 nan 0.000 0.496 127 A N 1.569 124.397 122.820 0.013 0.000 1.892 127 A HA -0.130 4.187 4.320 -0.006 0.000 0.218 127 A C 1.899 179.490 177.584 0.012 0.000 1.188 127 A CA 1.937 53.982 52.037 0.013 0.000 0.631 127 A CB -1.114 17.893 19.000 0.011 0.000 0.822 127 A HN 0.995 nan 8.150 nan 0.000 0.447 128 D N -0.298 120.107 120.400 0.009 0.000 2.392 128 D HA -0.138 4.499 4.640 -0.006 0.000 0.228 128 D C 1.025 177.330 176.300 0.008 0.000 1.003 128 D CA 0.781 54.786 54.000 0.008 0.000 0.917 128 D CB -0.429 40.374 40.800 0.005 0.000 0.890 128 D HN 0.704 nan 8.370 nan 0.000 0.532 129 Q N 0.305 120.112 119.800 0.011 0.000 2.219 129 Q HA 0.360 4.697 4.340 -0.006 0.000 0.209 129 Q C 0.866 176.874 176.000 0.014 0.000 0.854 129 Q CA 0.102 55.912 55.803 0.012 0.000 0.960 129 Q CB 1.091 29.837 28.738 0.013 0.000 1.116 129 Q HN 0.346 nan 8.270 nan 0.000 0.500 130 G N 1.815 110.624 108.800 0.014 0.000 2.828 130 G HA2 -0.277 3.680 3.960 -0.006 0.000 0.463 130 G HA3 -0.277 3.680 3.960 -0.006 0.000 0.463 130 G C 0.098 175.010 174.900 0.020 0.000 1.394 130 G CA -0.385 44.724 45.100 0.016 0.000 0.862 130 G HN 0.289 nan 8.290 nan 0.000 0.540 131 T N -0.570 113.997 114.554 0.021 0.000 2.748 131 T HA 0.394 4.740 4.350 -0.006 0.000 0.304 131 T C 0.930 175.648 174.700 0.031 0.000 1.041 131 T CA 0.246 62.362 62.100 0.027 0.000 1.033 131 T CB 0.515 69.398 68.868 0.026 0.000 0.995 131 T HN 0.763 nan 8.240 nan 0.000 0.536 132 N N 0.431 119.154 118.700 0.038 0.000 2.371 132 N HA 0.165 4.902 4.740 -0.006 0.000 0.243 132 N C -0.283 175.249 175.510 0.036 0.000 1.287 132 N CA -0.334 52.742 53.050 0.043 0.000 0.911 132 N CB 0.360 38.879 38.487 0.052 0.000 1.142 132 N HN 0.493 nan 8.380 nan 0.000 0.451 133 I N 1.275 121.867 120.570 0.036 0.000 2.321 133 I HA 0.225 4.392 4.170 -0.006 0.000 0.291 133 I C 0.224 176.361 176.117 0.033 0.000 0.998 133 I CA -0.034 61.284 61.300 0.029 0.000 1.227 133 I CB 0.718 38.733 38.000 0.025 0.000 1.368 133 I HN 0.419 nan 8.210 nan 0.000 0.466 134 Q N 4.683 124.500 119.800 0.029 0.000 2.274 134 Q HA 0.388 4.725 4.340 -0.006 0.000 0.268 134 Q C -0.595 175.410 176.000 0.009 0.000 1.015 134 Q CA -0.554 55.268 55.803 0.032 0.000 0.775 134 Q CB 2.259 31.033 28.738 0.059 0.000 1.256 134 Q HN 0.812 nan 8.270 nan 0.000 0.442 135 T N 0.998 115.552 114.554 0.001 0.000 2.910 135 T HA 0.311 4.658 4.350 -0.006 0.000 0.293 135 T C -1.911 172.761 174.700 -0.046 0.000 1.015 135 T CA -1.490 60.599 62.100 -0.019 0.000 1.094 135 T CB 0.925 69.785 68.868 -0.014 0.000 0.968 135 T HN 0.397 nan 8.240 nan 0.000 0.521 136 P HA -0.164 nan 4.420 nan 0.000 0.217 136 P C 1.589 178.824 177.300 -0.108 0.000 1.148 136 P CA 1.637 64.676 63.100 -0.101 0.000 0.834 136 P CB -0.257 31.391 31.700 -0.087 0.000 0.783 137 A N -0.350 122.428 122.820 -0.071 0.000 1.858 137 A HA -0.255 4.062 4.320 -0.006 0.000 0.216 137 A C 2.280 179.827 177.584 -0.062 0.000 1.190 137 A CA 1.598 53.599 52.037 -0.060 0.000 0.617 137 A CB -1.386 17.593 19.000 -0.034 0.000 0.827 137 A HN 0.175 nan 8.150 nan 0.000 0.443 138 Q N -1.508 118.269 119.800 -0.040 0.000 2.234 138 Q HA -0.175 4.162 4.340 -0.006 0.000 0.206 138 Q C 2.084 178.055 176.000 -0.049 0.000 0.980 138 Q CA 1.648 57.445 55.803 -0.011 0.000 0.869 138 Q CB -0.212 28.541 28.738 0.024 0.000 0.912 138 Q HN 0.795 nan 8.270 nan 0.000 0.436 139 M N -0.409 119.098 119.600 -0.154 0.000 2.193 139 M HA -0.031 4.446 4.480 -0.006 0.000 0.265 139 M C 1.930 177.908 176.300 -0.538 0.000 1.071 139 M CA 1.245 56.302 55.300 -0.405 0.000 1.140 139 M CB 0.020 32.426 32.600 -0.324 0.000 1.369 139 M HN 0.164 nan 8.290 nan 0.000 0.423 140 A N -0.030 122.611 122.820 -0.300 0.000 2.234 140 A HA -0.193 4.124 4.320 -0.006 0.000 0.216 140 A C 1.863 179.346 177.584 -0.168 0.000 1.167 140 A CA 1.605 53.511 52.037 -0.218 0.000 0.698 140 A CB -0.617 18.298 19.000 -0.142 0.000 0.779 140 A HN 0.466 nan 8.150 nan 0.000 0.475 141 K N -0.659 119.649 120.400 -0.153 0.000 2.057 141 K HA -0.134 4.183 4.320 -0.006 0.000 0.206 141 K C 1.300 177.929 176.600 0.048 0.000 1.050 141 K CA 2.058 58.334 56.287 -0.019 0.000 0.935 141 K CB -0.331 32.204 32.500 0.058 0.000 0.715 141 K HN 0.789 nan 8.250 nan 0.000 0.439 142 Y N -4.185 116.123 120.300 0.014 0.000 2.471 142 Y HA 0.328 4.874 4.550 -0.005 0.000 0.249 142 Y C 1.767 177.672 175.900 0.009 0.000 1.116 142 Y CA -0.386 57.743 58.100 0.048 0.000 1.240 142 Y CB -0.728 37.723 38.460 -0.015 0.000 1.251 142 Y HN 0.100 nan 8.280 nan 0.000 0.527 143 H N 1.528 120.327 119.070 -0.452 0.000 2.319 143 H HA -0.233 4.320 4.556 -0.006 0.000 0.297 143 H C 1.935 177.152 175.328 -0.185 0.000 1.097 143 H CA 2.367 58.209 56.048 -0.343 0.000 1.285 143 H CB 0.075 29.616 29.762 -0.368 0.000 1.368 143 H HN 0.617 nan 8.280 nan 0.000 0.495 144 Q N -0.118 119.439 119.800 -0.404 0.000 2.135 144 Q HA -0.166 4.171 4.340 -0.006 0.000 0.204 144 Q C 1.851 177.647 176.000 -0.339 0.000 0.981 144 Q CA 1.811 57.331 55.803 -0.473 0.000 0.856 144 Q CB -0.116 28.279 28.738 -0.572 0.000 0.902 144 Q HN 0.405 nan 8.270 nan 0.000 0.425 145 F N 0.241 120.177 119.950 -0.024 0.000 2.604 145 F HA -0.016 4.507 4.527 -0.006 0.000 0.298 145 F C 2.505 178.299 175.800 -0.010 0.000 1.131 145 F CA 0.956 58.961 58.000 0.009 0.000 1.457 145 F CB -0.401 38.635 39.000 0.059 0.000 1.095 145 F HN 0.169 nan 8.300 nan 0.000 0.574 146 S N -0.726 115.028 115.700 0.091 0.000 2.527 146 S HA 0.076 4.543 4.470 -0.006 0.000 0.222 146 S C 1.993 176.592 174.600 -0.002 0.000 0.985 146 S CA 0.578 58.805 58.200 0.046 0.000 0.921 146 S CB -0.642 62.607 63.200 0.082 0.000 0.772 146 S HN 0.272 nan 8.310 nan 0.000 0.529 147 G N 0.625 109.396 108.800 -0.048 0.000 3.314 147 G HA2 0.190 4.147 3.960 -0.006 0.000 0.238 147 G HA3 0.190 4.147 3.960 -0.006 0.000 0.238 147 G C 0.297 175.209 174.900 0.019 0.000 1.184 147 G CA -0.156 44.917 45.100 -0.044 0.000 0.806 147 G HN 0.589 nan 8.290 nan 0.000 0.536 148 C N 1.114 120.447 119.300 0.056 0.000 2.593 148 C HA 0.508 4.965 4.460 -0.006 0.000 0.409 148 C C 1.671 176.704 174.990 0.072 0.000 1.304 148 C CA -0.893 58.174 59.018 0.081 0.000 2.007 148 C CB -0.475 27.336 27.740 0.118 0.000 2.614 148 C HN 0.549 nan 8.230 nan 0.000 0.585 149 I N 2.314 122.920 120.570 0.060 0.000 3.914 149 I HA 0.361 4.528 4.170 -0.006 0.000 0.333 149 I C 0.370 176.484 176.117 -0.004 0.000 1.449 149 I CA -0.149 61.168 61.300 0.028 0.000 1.135 149 I CB -0.592 37.418 38.000 0.015 0.000 1.073 149 I HN 0.693 nan 8.210 nan 0.000 0.401 150 N N 1.299 120.022 118.700 0.040 0.000 2.727 150 N HA -0.224 4.512 4.740 -0.006 0.000 0.249 150 N C 1.271 176.612 175.510 -0.281 0.000 1.048 150 N CA 1.176 54.179 53.050 -0.079 0.000 0.714 150 N CB -2.162 36.206 38.487 -0.200 0.000 0.959 150 N HN 0.888 nan 8.380 nan 0.000 0.544 151 C N -3.248 115.995 119.300 -0.095 0.000 2.435 151 C HA 0.297 4.754 4.460 -0.006 0.000 0.279 151 C C 2.224 177.143 174.990 -0.120 0.000 1.321 151 C CA 0.921 59.881 59.018 -0.097 0.000 1.752 151 C CB -0.915 26.819 27.740 -0.009 0.000 1.959 151 C HN 0.932 nan 8.230 nan 0.000 0.500 152 G N 0.837 109.641 108.800 0.006 0.000 2.225 152 G HA2 -0.283 3.674 3.960 -0.006 0.000 0.254 152 G HA3 -0.283 3.674 3.960 -0.006 0.000 0.254 152 G C 0.740 175.839 174.900 0.333 0.000 0.988 152 G CA 0.437 45.656 45.100 0.199 0.000 0.625 152 G HN 0.546 nan 8.290 nan 0.000 0.527 153 L N 0.800 122.139 121.223 0.193 0.000 2.089 153 L HA -0.260 4.077 4.340 -0.006 0.000 0.213 153 L C 3.361 180.324 176.870 0.154 0.000 1.079 153 L CA 2.638 57.567 54.840 0.148 0.000 0.758 153 L CB -0.988 41.106 42.059 0.059 0.000 0.891 153 L HN 0.830 nan 8.230 nan 0.000 0.433 154 C N -2.780 116.635 119.300 0.192 0.000 2.457 154 C HA -0.134 4.323 4.460 -0.006 0.000 0.278 154 C C 2.512 177.578 174.990 0.127 0.000 1.309 154 C CA -0.298 58.788 59.018 0.114 0.000 1.735 154 C CB -1.447 26.343 27.740 0.084 0.000 1.992 154 C HN 0.389 nan 8.230 nan 0.000 0.493 155 Y N 2.430 122.752 120.300 0.037 0.000 2.242 155 Y HA 0.051 4.598 4.550 -0.005 0.000 0.291 155 Y C 2.919 178.852 175.900 0.054 0.000 1.137 155 Y CA 1.537 59.585 58.100 -0.087 0.000 1.181 155 Y CB -0.979 37.341 38.460 -0.234 0.000 0.989 155 Y HN 0.354 nan 8.280 nan 0.000 0.527 156 A N -0.219 122.769 122.820 0.279 0.000 1.933 156 A HA -0.082 4.234 4.320 -0.006 0.000 0.218 156 A C 2.405 180.103 177.584 0.190 0.000 1.175 156 A CA 1.714 53.879 52.037 0.213 0.000 0.628 156 A CB -1.067 18.077 19.000 0.240 0.000 0.814 156 A HN 0.378 nan 8.150 nan 0.000 0.444 157 A N -1.520 121.401 122.820 0.168 0.000 1.970 157 A HA 0.027 4.344 4.320 -0.006 0.000 0.216 157 A C 1.437 179.180 177.584 0.265 0.000 1.170 157 A CA 0.873 53.034 52.037 0.208 0.000 0.645 157 A CB -1.004 17.962 19.000 -0.057 0.000 0.816 157 A HN 0.634 nan 8.150 nan 0.000 0.447 158 C N 1.481 120.887 119.300 0.176 0.000 2.624 158 C HA 0.396 4.853 4.460 -0.006 0.000 0.397 158 C C -0.862 174.230 174.990 0.170 0.000 1.331 158 C CA -1.438 57.679 59.018 0.166 0.000 1.716 158 C CB 0.226 28.039 27.740 0.123 0.000 2.452 158 C HN 0.403 nan 8.230 nan 0.000 0.586 159 P HA -0.123 nan 4.420 nan 0.000 0.217 159 P C 1.480 178.802 177.300 0.036 0.000 1.150 159 P CA 1.328 64.467 63.100 0.064 0.000 0.832 159 P CB 0.007 31.727 31.700 0.034 0.000 0.787 160 Q N -1.291 118.523 119.800 0.024 0.000 2.084 160 Q HA -0.158 4.179 4.340 -0.006 0.000 0.202 160 Q C 2.067 178.095 176.000 0.046 0.000 0.978 160 Q CA 1.325 57.095 55.803 -0.054 0.000 0.844 160 Q CB -1.271 27.325 28.738 -0.238 0.000 0.898 160 Q HN 0.306 nan 8.270 nan 0.000 0.426 161 F N 1.150 121.150 119.950 0.082 0.000 2.293 161 F HA -0.010 4.513 4.527 -0.006 0.000 0.300 161 F C 2.010 177.812 175.800 0.005 0.000 1.086 161 F CA 1.285 59.380 58.000 0.158 0.000 1.375 161 F CB -0.416 38.654 39.000 0.117 0.000 1.045 161 F HN 0.070 nan 8.300 nan 0.000 0.516 162 G N 0.801 109.564 108.800 -0.063 0.000 2.421 162 G HA2 -0.228 3.728 3.960 -0.006 0.000 0.216 162 G HA3 -0.228 3.728 3.960 -0.006 0.000 0.216 162 G C 1.724 176.508 174.900 -0.193 0.000 1.171 162 G CA 1.168 46.171 45.100 -0.162 0.000 0.775 162 G HN 0.429 nan 8.290 nan 0.000 0.543 163 L N -0.150 120.999 121.223 -0.123 0.000 2.156 163 L HA 0.115 4.452 4.340 -0.006 0.000 0.208 163 L C 0.821 177.613 176.870 -0.130 0.000 1.095 163 L CA 0.443 55.217 54.840 -0.110 0.000 0.770 163 L CB -0.096 41.918 42.059 -0.075 0.000 0.914 163 L HN 0.171 nan 8.230 nan 0.000 0.439 164 N N -0.625 117.986 118.700 -0.149 0.000 2.540 164 N HA 0.201 4.938 4.740 -0.006 0.000 0.275 164 N C -2.279 173.082 175.510 -0.248 0.000 1.053 164 N CA -1.969 51.008 53.050 -0.121 0.000 0.876 164 N CB 1.897 40.375 38.487 -0.015 0.000 1.284 164 N HN -0.269 nan 8.380 nan 0.000 0.518 165 P HA -0.035 nan 4.420 nan 0.000 0.221 165 P C 0.858 177.992 177.300 -0.277 0.000 1.150 165 P CA 0.838 63.573 63.100 -0.608 0.000 0.800 165 P CB 0.552 32.008 31.700 -0.406 0.000 0.787 166 E N -1.076 119.126 120.200 0.004 0.000 2.204 166 E HA -0.125 4.222 4.350 -0.006 0.000 0.194 166 E C 0.382 177.223 176.600 0.402 0.000 0.989 166 E CA -0.150 56.385 56.400 0.224 0.000 0.824 166 E CB -0.359 29.439 29.700 0.164 0.000 0.756 166 E HN 0.059 nan 8.360 nan 0.000 0.477 167 F N 2.181 122.266 119.950 0.224 0.000 2.593 167 F HA -0.102 4.422 4.527 -0.005 0.000 0.393 167 F C 1.146 177.162 175.800 0.360 0.000 1.037 167 F CA -0.158 57.988 58.000 0.244 0.000 1.195 167 F CB 0.291 39.409 39.000 0.196 0.000 1.034 167 F HN 0.024 nan 8.300 nan 0.000 0.552 168 I N 3.668 124.148 120.570 -0.150 0.000 2.454 168 I HA 0.159 4.326 4.170 -0.006 0.000 0.254 168 I C 1.132 176.878 176.117 -0.620 0.000 1.156 168 I CA 0.742 61.888 61.300 -0.257 0.000 1.433 168 I CB -1.218 36.676 38.000 -0.176 0.000 1.082 168 I HN 0.908 nan 8.210 nan 0.000 0.432 169 G N 1.078 108.929 108.800 -1.581 0.000 2.662 169 G HA2 -0.120 3.837 3.960 -0.006 0.000 0.686 169 G HA3 -0.120 3.837 3.960 -0.006 0.000 0.686 169 G C -2.201 172.105 174.900 -0.989 0.000 1.271 169 G CA -0.334 43.724 45.100 -1.736 0.000 0.816 169 G HN 0.080 nan 8.290 nan 0.000 0.608 170 P HA -0.083 nan 4.420 nan 0.000 0.213 170 P C 2.246 179.402 177.300 -0.240 0.000 1.170 170 P CA 2.916 65.783 63.100 -0.388 0.000 0.893 170 P CB -0.253 31.267 31.700 -0.300 0.000 0.784 171 A N 0.515 123.279 122.820 -0.093 0.000 1.927 171 A HA -0.212 4.105 4.320 -0.006 0.000 0.220 171 A C 2.512 180.046 177.584 -0.084 0.000 1.185 171 A CA 2.926 54.983 52.037 0.033 0.000 0.639 171 A CB -1.678 17.443 19.000 0.201 0.000 0.820 171 A HN 0.272 nan 8.150 nan 0.000 0.451 172 A N -0.400 122.310 122.820 -0.183 0.000 1.873 172 A HA -0.023 4.293 4.320 -0.006 0.000 0.215 172 A C 2.136 179.625 177.584 -0.159 0.000 1.186 172 A CA 1.450 53.367 52.037 -0.201 0.000 0.616 172 A CB -0.570 18.275 19.000 -0.259 0.000 0.823 172 A HN 0.496 nan 8.150 nan 0.000 0.442 173 I N -0.107 120.344 120.570 -0.199 0.000 2.226 173 I HA -0.226 3.941 4.170 -0.006 0.000 0.245 173 I C 2.534 178.555 176.117 -0.159 0.000 1.100 173 I CA 1.708 62.900 61.300 -0.180 0.000 1.374 173 I CB -0.580 37.291 38.000 -0.215 0.000 1.057 173 I HN 0.275 nan 8.210 nan 0.000 0.413 174 T N 1.072 115.527 114.554 -0.164 0.000 2.720 174 T HA -0.191 4.156 4.350 -0.006 0.000 0.268 174 T C 1.859 176.527 174.700 -0.053 0.000 1.037 174 T CA 1.230 63.232 62.100 -0.163 0.000 1.144 174 T CB -0.333 68.482 68.868 -0.088 0.000 0.864 174 T HN 0.127 nan 8.240 nan 0.000 0.444 175 L N 1.086 122.307 121.223 -0.004 0.000 2.093 175 L HA 0.171 4.508 4.340 -0.006 0.000 0.208 175 L C 2.661 179.585 176.870 0.091 0.000 1.085 175 L CA 1.407 56.286 54.840 0.065 0.000 0.755 175 L CB -1.035 41.073 42.059 0.081 0.000 0.904 175 L HN 0.251 nan 8.230 nan 0.000 0.435 176 A N -1.645 121.189 122.820 0.025 0.000 1.933 176 A HA -0.296 4.020 4.320 -0.006 0.000 0.218 176 A C 2.252 179.863 177.584 0.044 0.000 1.175 176 A CA 1.782 53.830 52.037 0.018 0.000 0.628 176 A CB -0.892 18.084 19.000 -0.041 0.000 0.814 176 A HN 0.612 nan 8.150 nan 0.000 0.444 177 H N -0.347 118.654 119.070 -0.115 0.000 2.423 177 H HA -0.041 4.512 4.556 -0.006 0.000 0.297 177 H C 2.185 177.468 175.328 -0.075 0.000 1.075 177 H CA 1.609 57.567 56.048 -0.150 0.000 1.342 177 H CB -0.090 29.474 29.762 -0.330 0.000 1.395 177 H HN 0.362 nan 8.280 nan 0.000 0.530 178 R N -0.257 120.214 120.500 -0.049 0.000 2.081 178 R HA -0.173 4.163 4.340 -0.006 0.000 0.235 178 R C 1.378 177.492 176.300 -0.309 0.000 1.131 178 R CA 1.810 57.856 56.100 -0.090 0.000 0.960 178 R CB -0.701 29.559 30.300 -0.067 0.000 0.856 178 R HN 0.428 nan 8.270 nan 0.000 0.436 179 Y N 0.848 121.040 120.300 -0.181 0.000 2.286 179 Y HA -0.030 4.517 4.550 -0.005 0.000 0.293 179 Y C 2.253 178.020 175.900 -0.222 0.000 1.124 179 Y CA 1.234 59.195 58.100 -0.232 0.000 1.178 179 Y CB -0.375 37.969 38.460 -0.193 0.000 1.010 179 Y HN 0.162 nan 8.280 nan 0.000 0.536 180 N N 0.291 118.969 118.700 -0.038 0.000 2.060 180 N HA -0.182 4.554 4.740 -0.006 0.000 0.195 180 N C 1.273 176.708 175.510 -0.125 0.000 1.028 180 N CA 1.678 54.682 53.050 -0.076 0.000 0.861 180 N CB -0.260 38.193 38.487 -0.056 0.000 1.029 180 N HN 0.354 nan 8.380 nan 0.000 0.428 181 E N 0.226 120.307 120.200 -0.198 0.000 2.489 181 E HA -0.014 4.333 4.350 -0.006 0.000 0.193 181 E C -0.396 176.172 176.600 -0.055 0.000 1.057 181 E CA 0.017 56.340 56.400 -0.128 0.000 0.866 181 E CB -0.079 29.525 29.700 -0.161 0.000 0.916 181 E HN 0.305 nan 8.360 nan 0.000 0.500 182 D N 0.875 121.130 120.400 -0.243 0.000 2.317 182 D HA -0.008 4.629 4.640 -0.006 0.000 0.252 182 D C 1.039 177.242 176.300 -0.162 0.000 1.174 182 D CA 0.031 53.803 54.000 -0.381 0.000 0.866 182 D CB 1.427 41.819 40.800 -0.679 0.000 1.127 182 D HN -0.163 nan 8.370 nan 0.000 0.467 183 S N 3.819 119.502 115.700 -0.028 0.000 2.440 183 S HA -0.152 4.314 4.470 -0.006 0.000 0.238 183 S C 1.463 175.997 174.600 -0.111 0.000 1.010 183 S CA 1.108 59.289 58.200 -0.031 0.000 0.972 183 S CB 0.045 63.273 63.200 0.046 0.000 0.774 183 S HN 0.511 nan 8.310 nan 0.000 0.501 184 R N 0.306 120.732 120.500 -0.124 0.000 2.317 184 R HA 0.237 4.574 4.340 -0.006 0.000 0.208 184 R C -0.244 175.896 176.300 -0.267 0.000 0.914 184 R CA 0.285 56.311 56.100 -0.123 0.000 1.060 184 R CB 0.041 30.327 30.300 -0.024 0.000 1.015 184 R HN 0.355 nan 8.270 nan 0.000 0.498 185 D N -0.226 119.969 120.400 -0.341 0.000 2.193 185 D HA 0.098 4.735 4.640 -0.006 0.000 0.244 185 D C -0.468 175.551 176.300 -0.469 0.000 1.064 185 D CA -0.478 53.354 54.000 -0.280 0.000 0.845 185 D CB 0.800 41.542 40.800 -0.097 0.000 1.148 185 D HN 0.103 nan 8.370 nan 0.000 0.464 186 H N 1.603 120.679 119.070 0.010 0.000 2.505 186 H HA 0.416 4.968 4.556 -0.006 0.000 0.260 186 H C 0.728 176.054 175.328 -0.003 0.000 1.168 186 H CA -0.466 55.586 56.048 0.006 0.000 0.945 186 H CB 1.456 31.224 29.762 0.011 0.000 1.800 186 H HN 0.407 nan 8.280 nan 0.000 0.586 187 G N 0.158 108.979 108.800 0.036 0.000 4.144 187 G HA2 0.008 3.965 3.960 -0.006 0.000 0.297 187 G HA3 0.008 3.965 3.960 -0.006 0.000 0.297 187 G C 1.124 176.009 174.900 -0.025 0.000 1.090 187 G CA -0.361 44.739 45.100 -0.000 0.000 0.870 187 G HN 0.216 nan 8.290 nan 0.000 0.532 188 K N 1.380 121.777 120.400 -0.005 0.000 2.063 188 K HA -0.123 4.193 4.320 -0.006 0.000 0.208 188 K C 2.512 179.111 176.600 -0.001 0.000 1.048 188 K CA 1.704 57.987 56.287 -0.006 0.000 0.928 188 K CB 0.038 32.542 32.500 0.007 0.000 0.713 188 K HN 0.407 nan 8.250 nan 0.000 0.442 189 K N -0.123 120.282 120.400 0.008 0.000 2.283 189 K HA -0.084 4.233 4.320 -0.006 0.000 0.202 189 K C 1.311 177.911 176.600 -0.001 0.000 1.048 189 K CA 1.111 57.404 56.287 0.010 0.000 0.948 189 K CB 0.099 32.608 32.500 0.016 0.000 0.742 189 K HN 0.074 nan 8.250 nan 0.000 0.458 190 E N 1.757 121.947 120.200 -0.017 0.000 2.152 190 E HA -0.134 4.212 4.350 -0.006 0.000 0.192 190 E C 1.694 178.267 176.600 -0.045 0.000 0.983 190 E CA 1.141 57.522 56.400 -0.031 0.000 0.818 190 E CB 0.029 29.697 29.700 -0.053 0.000 0.758 190 E HN 0.634 nan 8.360 nan 0.000 0.467 191 R N -0.657 119.811 120.500 -0.053 0.000 2.397 191 R HA 0.295 4.632 4.340 -0.006 0.000 0.241 191 R C 1.700 177.984 176.300 -0.025 0.000 0.914 191 R CA -0.183 55.882 56.100 -0.058 0.000 1.071 191 R CB 0.061 30.304 30.300 -0.095 0.000 1.116 191 R HN -0.046 nan 8.270 nan 0.000 0.524 192 M N 1.434 121.032 119.600 -0.004 0.000 2.200 192 M HA 0.072 4.549 4.480 -0.006 0.000 0.265 192 M C 2.325 178.648 176.300 0.038 0.000 1.066 192 M CA 1.493 56.806 55.300 0.021 0.000 1.127 192 M CB -0.832 31.790 32.600 0.037 0.000 1.379 192 M HN 0.344 nan 8.290 nan 0.000 0.420 193 A N 0.095 122.934 122.820 0.031 0.000 1.892 193 A HA -0.220 4.097 4.320 -0.006 0.000 0.218 193 A C 2.157 179.770 177.584 0.049 0.000 1.188 193 A CA 1.517 53.580 52.037 0.043 0.000 0.631 193 A CB -0.617 18.400 19.000 0.029 0.000 0.822 193 A HN 0.484 nan 8.150 nan 0.000 0.447 194 Q N -0.388 119.426 119.800 0.024 0.000 2.050 194 Q HA -0.104 4.233 4.340 -0.006 0.000 0.202 194 Q C 2.243 178.262 176.000 0.032 0.000 0.980 194 Q CA 1.512 57.328 55.803 0.021 0.000 0.840 194 Q CB -0.492 28.238 28.738 -0.013 0.000 0.898 194 Q HN 0.753 nan 8.270 nan 0.000 0.424 195 L N 0.943 122.173 121.223 0.011 0.000 2.083 195 L HA -0.177 4.160 4.340 -0.006 0.000 0.209 195 L C 1.800 178.694 176.870 0.040 0.000 1.083 195 L CA 0.836 55.667 54.840 -0.014 0.000 0.752 195 L CB -0.509 41.520 42.059 -0.050 0.000 0.899 195 L HN 0.144 nan 8.230 nan 0.000 0.433 196 N N -0.423 118.353 118.700 0.125 0.000 2.396 196 N HA -0.073 4.664 4.740 -0.006 0.000 0.180 196 N C 1.051 176.750 175.510 0.315 0.000 1.028 196 N CA 0.355 53.566 53.050 0.268 0.000 0.893 196 N CB -0.187 38.439 38.487 0.232 0.000 0.967 196 N HN 0.161 nan 8.380 nan 0.000 0.440 197 S N 0.140 115.965 115.700 0.208 0.000 2.569 197 S HA -0.050 4.417 4.470 -0.006 0.000 0.274 197 S C 1.388 176.139 174.600 0.251 0.000 1.353 197 S CA -0.268 58.045 58.200 0.190 0.000 1.023 197 S CB 0.980 64.261 63.200 0.134 0.000 0.876 197 S HN 0.142 nan 8.310 nan 0.000 0.540 198 Q N 1.783 121.700 119.800 0.196 0.000 2.119 198 Q HA 0.003 4.339 4.340 -0.006 0.000 0.201 198 Q C 1.473 177.590 176.000 0.194 0.000 0.972 198 Q CA 1.798 57.717 55.803 0.193 0.000 0.847 198 Q CB -0.169 28.635 28.738 0.110 0.000 0.903 198 Q HN 0.723 nan 8.270 nan 0.000 0.433 199 N N -0.111 118.707 118.700 0.196 0.000 2.571 199 N HA -0.020 4.716 4.740 -0.006 0.000 0.189 199 N C 0.697 176.407 175.510 0.334 0.000 1.154 199 N CA 0.773 53.989 53.050 0.277 0.000 0.907 199 N CB 0.052 38.680 38.487 0.235 0.000 0.977 199 N HN 0.293 nan 8.380 nan 0.000 0.449 200 G N 0.654 109.589 108.800 0.226 0.000 2.935 200 G HA2 0.061 4.018 3.960 -0.006 0.000 0.157 200 G HA3 0.061 4.018 3.960 -0.006 0.000 0.157 200 G C 1.434 176.411 174.900 0.128 0.000 1.712 200 G CA 0.506 45.691 45.100 0.141 0.000 1.071 200 G HN 0.077 nan 8.290 nan 0.000 0.539 201 V N -3.247 116.587 119.914 -0.133 0.000 2.626 201 V HA -0.029 4.088 4.120 -0.006 0.000 0.252 201 V C 1.959 177.827 176.094 -0.377 0.000 1.067 201 V CA 1.229 63.324 62.300 -0.343 0.000 1.081 201 V CB -0.992 30.428 31.823 -0.672 0.000 0.686 201 V HN 0.562 nan 8.190 nan 0.000 0.468 202 W N 0.604 121.897 121.300 -0.012 0.000 3.446 202 W HA 0.339 4.996 4.660 -0.006 0.000 0.298 202 W C 2.009 178.457 176.519 -0.119 0.000 1.299 202 W CA 0.312 57.621 57.345 -0.059 0.000 1.686 202 W CB -0.227 29.207 29.460 -0.043 0.000 1.046 202 W HN 0.143 nan 8.180 nan 0.000 0.746 203 S N -1.051 114.595 115.700 -0.091 0.000 2.505 203 S HA 0.007 4.474 4.470 -0.006 0.000 0.216 203 S C 0.643 174.949 174.600 -0.490 0.000 1.018 203 S CA -0.389 57.584 58.200 -0.377 0.000 0.911 203 S CB 0.005 62.736 63.200 -0.782 0.000 0.818 203 S HN 0.212 nan 8.310 nan 0.000 0.497 204 C N 4.356 123.442 119.300 -0.356 0.000 2.576 204 C HA 0.414 4.871 4.460 -0.006 0.000 0.401 204 C C 1.779 176.718 174.990 -0.086 0.000 1.314 204 C CA 0.024 58.904 59.018 -0.229 0.000 1.855 204 C CB -0.327 27.309 27.740 -0.172 0.000 2.537 204 C HN 0.575 nan 8.230 nan 0.000 0.578 205 T N 2.738 117.271 114.554 -0.034 0.000 3.243 205 T HA 0.203 4.550 4.350 -0.006 0.000 0.264 205 T C 0.523 175.324 174.700 0.168 0.000 1.000 205 T CA -0.313 61.818 62.100 0.052 0.000 0.901 205 T CB -0.736 68.144 68.868 0.019 0.000 1.083 205 T HN 1.010 nan 8.240 nan 0.000 0.559 206 F N 0.943 120.871 119.950 -0.036 0.000 2.891 206 F HA -0.305 4.219 4.527 -0.005 0.000 0.272 206 F C 0.583 176.382 175.800 -0.003 0.000 1.004 206 F CA -0.552 57.436 58.000 -0.019 0.000 0.938 206 F CB -1.237 37.755 39.000 -0.014 0.000 0.939 206 F HN 0.150 nan 8.300 nan 0.000 0.833 207 V N 0.866 120.945 119.914 0.275 0.000 2.323 207 V HA -0.063 4.054 4.120 -0.006 0.000 0.244 207 V C 2.141 178.395 176.094 0.266 0.000 1.041 207 V CA 2.099 64.517 62.300 0.197 0.000 1.025 207 V CB -0.661 31.239 31.823 0.127 0.000 0.656 207 V HN 1.175 nan 8.190 nan 0.000 0.451 208 G N -1.555 107.415 108.800 0.284 0.000 2.157 208 G HA2 -0.379 3.578 3.960 -0.006 0.000 0.248 208 G HA3 -0.379 3.578 3.960 -0.006 0.000 0.248 208 G C 0.637 175.676 174.900 0.231 0.000 0.979 208 G CA 0.520 45.788 45.100 0.280 0.000 0.650 208 G HN 0.476 nan 8.290 nan 0.000 0.529 209 Y N 1.232 121.579 120.300 0.078 0.000 2.516 209 Y HA 0.020 4.567 4.550 -0.005 0.000 0.291 209 Y C 2.859 178.787 175.900 0.046 0.000 1.131 209 Y CA 1.489 59.623 58.100 0.056 0.000 1.281 209 Y CB -0.576 37.913 38.460 0.050 0.000 1.013 209 Y HN 0.742 nan 8.280 nan 0.000 0.554 210 C N -2.052 117.244 119.300 -0.006 0.000 2.429 210 C HA -0.102 4.355 4.460 -0.006 0.000 0.277 210 C C 2.740 177.675 174.990 -0.091 0.000 1.262 210 C CA 1.114 60.083 59.018 -0.082 0.000 1.733 210 C CB -1.372 26.346 27.740 -0.037 0.000 2.010 210 C HN 0.445 nan 8.230 nan 0.000 0.483 211 S N 0.715 116.395 115.700 -0.033 0.000 2.419 211 S HA -0.130 4.336 4.470 -0.006 0.000 0.233 211 S C 1.967 176.528 174.600 -0.065 0.000 1.016 211 S CA 1.310 59.497 58.200 -0.021 0.000 0.974 211 S CB -0.450 62.772 63.200 0.037 0.000 0.786 211 S HN 0.637 nan 8.310 nan 0.000 0.492 212 E N 0.807 120.959 120.200 -0.081 0.000 2.152 212 E HA -0.070 4.277 4.350 -0.006 0.000 0.192 212 E C 2.057 178.536 176.600 -0.200 0.000 0.983 212 E CA 1.119 57.460 56.400 -0.098 0.000 0.818 212 E CB 0.000 29.706 29.700 0.008 0.000 0.758 212 E HN 0.567 nan 8.360 nan 0.000 0.467 213 V N -1.768 117.965 119.914 -0.302 0.000 3.650 213 V HA 0.180 4.296 4.120 -0.006 0.000 0.271 213 V C 1.189 177.187 176.094 -0.161 0.000 1.281 213 V CA -0.453 61.691 62.300 -0.260 0.000 1.120 213 V CB -0.569 31.044 31.823 -0.350 0.000 0.856 213 V HN 0.041 nan 8.190 nan 0.000 0.443 214 C N 4.564 123.771 119.300 -0.155 0.000 2.638 214 C HA 0.326 4.782 4.460 -0.006 0.000 0.410 214 C C 0.352 175.242 174.990 -0.166 0.000 1.404 214 C CA -0.336 58.613 59.018 -0.115 0.000 1.651 214 C CB 0.642 28.330 27.740 -0.086 0.000 2.495 214 C HN 0.574 nan 8.230 nan 0.000 0.606 215 P HA -0.039 nan 4.420 nan 0.000 0.222 215 P C 0.700 178.036 177.300 0.060 0.000 1.153 215 P CA 1.323 64.408 63.100 -0.026 0.000 0.798 215 P CB 0.075 31.784 31.700 0.015 0.000 0.796 216 K N -1.051 119.387 120.400 0.063 0.000 2.410 216 K HA 0.080 4.396 4.320 -0.006 0.000 0.200 216 K C -0.216 176.506 176.600 0.203 0.000 1.023 216 K CA -0.401 55.969 56.287 0.140 0.000 1.149 216 K CB -1.028 31.517 32.500 0.076 0.000 0.859 216 K HN 0.219 nan 8.250 nan 0.000 0.514 217 H N -0.912 118.164 119.070 0.010 0.000 2.604 217 H HA -0.121 4.431 4.556 -0.006 0.000 0.321 217 H C 1.094 176.421 175.328 -0.001 0.000 1.132 217 H CA 0.402 56.454 56.048 0.006 0.000 1.129 217 H CB -2.230 27.530 29.762 -0.003 0.000 1.526 217 H HN -0.086 nan 8.280 nan 0.000 0.415 218 V N -0.420 119.547 119.914 0.089 0.000 2.488 218 V HA -0.135 3.982 4.120 -0.006 0.000 0.246 218 V C 1.431 177.615 176.094 0.149 0.000 1.046 218 V CA 1.315 63.678 62.300 0.105 0.000 1.053 218 V CB -0.205 31.702 31.823 0.139 0.000 0.679 218 V HN 0.907 nan 8.190 nan 0.000 0.458 219 D N -0.432 120.040 120.400 0.118 0.000 2.848 219 D HA -0.131 4.506 4.640 -0.006 0.000 0.245 219 D C -1.223 175.191 176.300 0.190 0.000 1.122 219 D CA 0.761 54.841 54.000 0.133 0.000 0.769 219 D CB -0.385 40.495 40.800 0.134 0.000 1.025 219 D HN 0.331 nan 8.370 nan 0.000 0.423 220 P HA -0.112 nan 4.420 nan 0.000 0.220 220 P C 1.382 178.613 177.300 -0.115 0.000 1.148 220 P CA 1.530 64.632 63.100 0.003 0.000 0.803 220 P CB -0.012 31.672 31.700 -0.027 0.000 0.782 221 A N 0.645 123.400 122.820 -0.108 0.000 1.972 221 A HA -0.036 4.280 4.320 -0.006 0.000 0.219 221 A C 2.443 179.811 177.584 -0.359 0.000 1.169 221 A CA 1.916 53.796 52.037 -0.262 0.000 0.635 221 A CB -1.359 17.516 19.000 -0.210 0.000 0.810 221 A HN 0.249 nan 8.150 nan 0.000 0.446 222 A N -0.292 122.440 122.820 -0.148 0.000 1.929 222 A HA 0.279 4.596 4.320 -0.006 0.000 0.216 222 A C 2.441 179.896 177.584 -0.214 0.000 1.176 222 A CA 1.623 53.611 52.037 -0.083 0.000 0.628 222 A CB -0.828 18.266 19.000 0.157 0.000 0.816 222 A HN 0.968 nan 8.150 nan 0.000 0.444 223 A N 0.244 122.837 122.820 -0.380 0.000 1.933 223 A HA -0.077 4.240 4.320 -0.006 0.000 0.218 223 A C 2.079 179.227 177.584 -0.727 0.000 1.175 223 A CA 1.495 53.041 52.037 -0.818 0.000 0.628 223 A CB -0.585 17.845 19.000 -0.950 0.000 0.814 223 A HN 0.512 nan 8.150 nan 0.000 0.444 224 I N -0.758 119.509 120.570 -0.505 0.000 2.202 224 I HA -0.254 3.913 4.170 -0.006 0.000 0.242 224 I C 2.704 178.542 176.117 -0.465 0.000 1.091 224 I CA 1.117 62.142 61.300 -0.458 0.000 1.368 224 I CB -0.523 37.252 38.000 -0.375 0.000 1.058 224 I HN 0.302 nan 8.210 nan 0.000 0.410 225 Q N 0.921 120.459 119.800 -0.435 0.000 2.030 225 Q HA -0.262 4.074 4.340 -0.006 0.000 0.204 225 Q C 2.177 178.024 176.000 -0.254 0.000 0.986 225 Q CA 1.804 57.419 55.803 -0.313 0.000 0.843 225 Q CB -0.589 28.012 28.738 -0.228 0.000 0.904 225 Q HN 0.616 nan 8.270 nan 0.000 0.420 226 Q N -0.556 119.073 119.800 -0.284 0.000 2.135 226 Q HA -0.132 4.205 4.340 -0.006 0.000 0.204 226 Q C 2.083 177.903 176.000 -0.300 0.000 0.981 226 Q CA 1.329 56.990 55.803 -0.238 0.000 0.856 226 Q CB -0.422 28.174 28.738 -0.236 0.000 0.902 226 Q HN 0.518 nan 8.270 nan 0.000 0.425 227 G N 1.275 109.777 108.800 -0.497 0.000 2.422 227 G HA2 -0.246 3.710 3.960 -0.006 0.000 0.218 227 G HA3 -0.246 3.710 3.960 -0.006 0.000 0.218 227 G C 1.260 175.959 174.900 -0.334 0.000 1.146 227 G CA 0.646 45.512 45.100 -0.390 0.000 0.769 227 G HN 0.211 nan 8.290 nan 0.000 0.547 228 K N -0.081 120.064 120.400 -0.424 0.000 2.057 228 K HA 0.031 4.348 4.320 -0.006 0.000 0.206 228 K C 2.549 179.094 176.600 -0.092 0.000 1.050 228 K CA 0.865 56.846 56.287 -0.510 0.000 0.935 228 K CB -0.236 31.907 32.500 -0.595 0.000 0.715 228 K HN 0.197 nan 8.250 nan 0.000 0.439 229 V N 1.486 121.371 119.914 -0.050 0.000 2.343 229 V HA -0.224 3.893 4.120 -0.006 0.000 0.247 229 V C 2.268 178.402 176.094 0.067 0.000 1.051 229 V CA 1.897 64.223 62.300 0.044 0.000 1.036 229 V CB -0.344 31.499 31.823 0.032 0.000 0.654 229 V HN 0.315 nan 8.190 nan 0.000 0.451 230 E N 0.096 120.315 120.200 0.032 0.000 2.106 230 E HA -0.179 4.167 4.350 -0.006 0.000 0.192 230 E C 2.436 179.092 176.600 0.094 0.000 0.984 230 E CA 1.545 57.982 56.400 0.061 0.000 0.806 230 E CB -0.434 29.300 29.700 0.056 0.000 0.750 230 E HN 0.457 nan 8.360 nan 0.000 0.458 231 S N -0.966 114.789 115.700 0.092 0.000 2.383 231 S HA -0.113 4.354 4.470 -0.006 0.000 0.227 231 S C 2.024 176.813 174.600 0.315 0.000 1.026 231 S CA 1.463 59.785 58.200 0.203 0.000 0.981 231 S CB -0.354 62.972 63.200 0.211 0.000 0.818 231 S HN 0.312 nan 8.310 nan 0.000 0.472 232 S N 1.274 117.159 115.700 0.309 0.000 2.356 232 S HA -0.042 4.425 4.470 -0.006 0.000 0.223 232 S C 1.850 176.587 174.600 0.229 0.000 1.032 232 S CA 1.126 59.487 58.200 0.268 0.000 1.005 232 S CB -0.298 63.031 63.200 0.216 0.000 0.867 232 S HN 0.532 nan 8.310 nan 0.000 0.449 233 K N 0.994 121.496 120.400 0.171 0.000 2.032 233 K HA -0.166 4.151 4.320 -0.006 0.000 0.209 233 K C 1.985 178.668 176.600 0.138 0.000 1.048 233 K CA 1.516 57.883 56.287 0.134 0.000 0.927 233 K CB -0.242 32.319 32.500 0.101 0.000 0.712 233 K HN 0.239 nan 8.250 nan 0.000 0.441 234 D N 0.332 120.823 120.400 0.151 0.000 2.097 234 D HA -0.174 4.463 4.640 -0.006 0.000 0.195 234 D C 1.759 178.144 176.300 0.143 0.000 0.989 234 D CA 0.973 55.050 54.000 0.129 0.000 0.827 234 D CB -0.096 40.782 40.800 0.130 0.000 0.966 234 D HN 0.090 nan 8.370 nan 0.000 0.456 235 F N 0.620 120.614 119.950 0.073 0.000 2.126 235 F HA -0.208 4.316 4.527 -0.006 0.000 0.299 235 F C 2.155 177.974 175.800 0.032 0.000 1.096 235 F CA 0.918 58.949 58.000 0.051 0.000 1.255 235 F CB -0.248 38.781 39.000 0.048 0.000 0.997 235 F HN 0.002 nan 8.300 nan 0.000 0.479 236 L N 0.723 122.099 121.223 0.255 0.000 1.961 236 L HA -0.196 4.140 4.340 -0.006 0.000 0.210 236 L C 2.233 179.121 176.870 0.029 0.000 1.072 236 L CA 1.929 56.857 54.840 0.146 0.000 0.749 236 L CB -1.021 41.123 42.059 0.142 0.000 0.889 236 L HN 0.221 nan 8.230 nan 0.000 0.432 237 I N -0.203 120.387 120.570 0.034 0.000 2.185 237 I HA -0.366 3.801 4.170 -0.006 0.000 0.246 237 I C 2.468 178.561 176.117 -0.041 0.000 1.088 237 I CA 1.499 62.802 61.300 0.005 0.000 1.347 237 I CB -0.687 37.326 38.000 0.021 0.000 1.041 237 I HN 0.388 nan 8.210 nan 0.000 0.415 238 A N -0.230 122.540 122.820 -0.083 0.000 2.121 238 A HA -0.134 4.183 4.320 -0.006 0.000 0.218 238 A C 2.305 179.763 177.584 -0.211 0.000 1.154 238 A CA 1.949 53.898 52.037 -0.145 0.000 0.679 238 A CB -0.808 18.084 19.000 -0.181 0.000 0.795 238 A HN 0.415 nan 8.150 nan 0.000 0.458 239 T N 0.195 114.608 114.554 -0.234 0.000 2.896 239 T HA 0.047 4.393 4.350 -0.006 0.000 0.263 239 T C 1.316 175.957 174.700 -0.098 0.000 1.050 239 T CA 1.034 63.011 62.100 -0.204 0.000 1.140 239 T CB -0.236 68.534 68.868 -0.164 0.000 0.877 239 T HN 0.395 nan 8.240 nan 0.000 0.457 240 L N 0.727 121.912 121.223 -0.063 0.000 2.627 240 L HA 0.296 4.633 4.340 -0.006 0.000 0.232 240 L C 2.150 178.999 176.870 -0.035 0.000 1.150 240 L CA 0.287 55.106 54.840 -0.035 0.000 0.917 240 L CB -0.254 41.796 42.059 -0.015 0.000 1.104 240 L HN 0.072 nan 8.230 nan 0.000 0.445 241 K N 1.222 121.592 120.400 -0.051 0.000 2.366 241 K HA 0.049 4.365 4.320 -0.006 0.000 0.198 241 K C -1.236 175.344 176.600 -0.033 0.000 1.044 241 K CA -0.208 56.054 56.287 -0.042 0.000 0.973 241 K CB -0.190 32.278 32.500 -0.054 0.000 0.767 241 K HN 0.186 nan 8.250 nan 0.000 0.475 242 P HA -0.029 nan 4.420 nan 0.000 0.257 242 P C -0.722 176.568 177.300 -0.017 0.000 1.359 242 P CA 0.337 63.422 63.100 -0.025 0.000 1.239 242 P CB 0.120 31.806 31.700 -0.024 0.000 1.549 243 R N 0.000 120.491 120.500 -0.015 0.000 2.786 243 R HA 0.000 4.337 4.340 -0.006 0.000 0.208 243 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 243 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535