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 3h0g_1_C DATA FIRST_RESID 4 DATA SEQUENCE ETHITIRNIS KNSVDFVLTN TSLAVANSLR RVVLAEIPTV AIDLVEINVN DATA SEQUENCE TSVMPDEFLA HRLGMIPLDS SNIDEPPPVG LEYTRNcDCD QYCPKcSVEL DATA SEQUENCE FLNAKCTGEG TMEIYARDLV VSSNSSLGHP ILADPKSRGP LICKLRKEQE DATA SEQUENCE ISLRCIAKKG IAKEHAKWSP TSAVAFEYDP WNKLQHTDYW FENDADAEWP DATA SEQUENCE KSKNADWEEP PREGEPFNFQ EEPRRFYMDV ESVGSIPPNE IMVQGLRILQ DATA SEQUENCE EKLAVLVRDL DEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.557 176.600 -0.072 0.000 1.382 4 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 4 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 5 T N -2.529 111.965 114.554 -0.100 0.000 2.664 5 T HA 0.473 4.823 4.350 0.000 0.000 0.232 5 T C 0.635 175.163 174.700 -0.287 0.000 0.958 5 T CA 0.408 62.477 62.100 -0.052 0.000 1.095 5 T CB 0.943 69.838 68.868 0.045 0.000 1.938 5 T HN 0.200 nan 8.240 nan 0.000 0.536 6 H N -0.804 118.292 119.070 0.044 0.000 3.049 6 H HA 0.472 5.028 4.556 0.000 0.000 0.212 6 H C 0.127 175.502 175.328 0.077 0.000 0.894 6 H CA 0.131 56.212 56.048 0.054 0.000 0.968 6 H CB 0.506 30.291 29.762 0.039 0.000 1.271 6 H HN 0.696 nan 8.280 nan 0.000 0.531 7 I N -0.538 120.144 120.570 0.187 0.000 2.646 7 I HA 0.727 4.897 4.170 0.000 0.000 0.299 7 I C -1.076 175.128 176.117 0.145 0.000 1.036 7 I CA -0.718 60.688 61.300 0.175 0.000 1.074 7 I CB 2.848 40.912 38.000 0.106 0.000 1.258 7 I HN -0.125 nan 8.210 nan 0.000 0.430 8 T N 6.782 121.440 114.554 0.173 0.000 3.135 8 T HA 0.347 4.697 4.350 0.000 0.000 0.357 8 T C -0.018 174.790 174.700 0.180 0.000 1.112 8 T CA -0.394 61.797 62.100 0.151 0.000 1.290 8 T CB 0.268 69.219 68.868 0.139 0.000 1.018 8 T HN 0.628 nan 8.240 nan 0.000 0.527 9 I N 0.385 121.064 120.570 0.182 0.000 2.938 9 I HA 0.530 4.700 4.170 0.000 0.000 0.285 9 I C 0.380 176.597 176.117 0.167 0.000 1.182 9 I CA -0.271 61.151 61.300 0.202 0.000 1.388 9 I CB 0.617 38.707 38.000 0.150 0.000 1.390 9 I HN 0.339 nan 8.210 nan 0.000 0.600 10 R N 2.866 123.460 120.500 0.157 0.000 1.787 10 R HA 0.344 4.684 4.340 0.000 0.000 0.132 10 R C -0.100 176.278 176.300 0.130 0.000 2.093 10 R CA -0.078 56.116 56.100 0.156 0.000 1.747 10 R CB -0.443 29.944 30.300 0.146 0.000 1.388 10 R HN 0.686 nan 8.270 nan 0.000 0.484 11 N N 0.596 119.364 118.700 0.114 0.000 2.492 11 N HA 0.379 5.119 4.740 0.000 0.000 0.289 11 N C -0.734 174.831 175.510 0.091 0.000 1.133 11 N CA -0.402 52.705 53.050 0.094 0.000 0.961 11 N CB 1.079 39.615 38.487 0.082 0.000 1.186 11 N HN 0.167 nan 8.380 nan 0.000 0.493 12 I N -2.609 118.005 120.570 0.074 0.000 3.145 12 I HA 0.796 4.966 4.170 0.000 0.000 0.313 12 I C 0.451 176.600 176.117 0.054 0.000 1.122 12 I CA -0.920 60.421 61.300 0.068 0.000 0.987 12 I CB 1.561 39.595 38.000 0.058 0.000 1.236 12 I HN 0.569 nan 8.210 nan 0.000 0.453 13 S N 1.104 116.833 115.700 0.048 0.000 3.939 13 S HA 0.606 5.076 4.470 0.000 0.000 0.302 13 S C 0.080 174.699 174.600 0.032 0.000 1.108 13 S CA -0.071 58.151 58.200 0.038 0.000 1.225 13 S CB 0.595 63.817 63.200 0.037 0.000 1.467 13 S HN 0.709 nan 8.310 nan 0.000 0.735 14 K N 0.248 120.665 120.400 0.028 0.000 2.373 14 K HA 0.518 4.838 4.320 0.000 0.000 0.200 14 K C 0.532 177.147 176.600 0.026 0.000 1.054 14 K CA 0.233 56.534 56.287 0.023 0.000 1.065 14 K CB -0.157 32.354 32.500 0.017 0.000 0.886 14 K HN 0.313 nan 8.250 nan 0.000 0.546 15 N N 0.019 118.737 118.700 0.031 0.000 2.145 15 N HA 0.114 4.854 4.740 0.000 0.000 0.219 15 N C -0.945 174.592 175.510 0.044 0.000 1.266 15 N CA 0.313 53.383 53.050 0.034 0.000 0.902 15 N CB 1.275 39.780 38.487 0.030 0.000 1.078 15 N HN 0.298 nan 8.380 nan 0.000 0.513 16 S N -1.316 114.415 115.700 0.051 0.000 2.570 16 S HA 0.638 5.109 4.470 0.000 0.000 0.270 16 S C -1.001 173.650 174.600 0.085 0.000 1.149 16 S CA -0.631 57.610 58.200 0.068 0.000 0.837 16 S CB 2.390 65.627 63.200 0.062 0.000 1.124 16 S HN -0.227 nan 8.310 nan 0.000 0.465 17 V N 1.986 121.975 119.914 0.124 0.000 2.454 17 V HA 0.370 4.490 4.120 0.000 0.000 0.267 17 V C -0.920 175.346 176.094 0.286 0.000 0.993 17 V CA -0.471 61.932 62.300 0.171 0.000 0.836 17 V CB 0.757 32.676 31.823 0.160 0.000 1.055 17 V HN 1.003 nan 8.190 nan 0.000 0.452 18 D N 4.455 124.973 120.400 0.198 0.000 2.348 18 D HA 0.526 5.167 4.640 0.000 0.000 0.253 18 D C -0.401 176.047 176.300 0.246 0.000 1.161 18 D CA 0.360 54.450 54.000 0.151 0.000 0.876 18 D CB 0.577 41.415 40.800 0.064 0.000 1.160 18 D HN 0.380 nan 8.370 nan 0.000 0.459 19 F N 0.916 120.877 119.950 0.018 0.000 2.985 19 F HA 0.678 5.205 4.527 0.000 0.000 0.322 19 F C -1.868 173.927 175.800 -0.008 0.000 1.187 19 F CA -1.141 56.864 58.000 0.008 0.000 0.910 19 F CB 0.922 39.934 39.000 0.021 0.000 1.411 19 F HN 0.014 nan 8.300 nan 0.000 0.492 20 V N 2.404 122.388 119.914 0.116 0.000 2.623 20 V HA 0.411 4.531 4.120 0.000 0.000 0.304 20 V C -0.373 175.800 176.094 0.132 0.000 1.054 20 V CA -0.726 61.531 62.300 -0.073 0.000 0.882 20 V CB 1.480 33.193 31.823 -0.182 0.000 1.002 20 V HN 0.818 nan 8.190 nan 0.000 0.424 21 L N 3.067 124.359 121.223 0.114 0.000 2.436 21 L HA 0.469 4.809 4.340 0.000 0.000 0.265 21 L C 1.044 177.991 176.870 0.129 0.000 1.168 21 L CA 0.389 55.357 54.840 0.214 0.000 0.815 21 L CB 1.684 43.910 42.059 0.279 0.000 1.109 21 L HN 0.867 nan 8.230 nan 0.000 0.462 22 T N -0.394 114.239 114.554 0.132 0.000 2.995 22 T HA 0.064 4.414 4.350 0.000 0.000 0.170 22 T C 0.171 174.893 174.700 0.036 0.000 0.844 22 T CA -0.309 61.809 62.100 0.031 0.000 1.137 22 T CB -0.017 68.833 68.868 -0.029 0.000 2.193 22 T HN 0.378 nan 8.240 nan 0.000 0.384 23 N N 2.611 121.274 118.700 -0.062 0.000 2.466 23 N HA 0.364 5.104 4.740 0.000 0.000 0.263 23 N C -0.781 174.804 175.510 0.124 0.000 1.178 23 N CA 0.389 53.416 53.050 -0.039 0.000 0.983 23 N CB -0.111 38.249 38.487 -0.212 0.000 1.331 23 N HN 0.541 nan 8.380 nan 0.000 0.500 24 T N 0.058 114.713 114.554 0.168 0.000 2.686 24 T HA 0.422 4.772 4.350 0.000 0.000 0.308 24 T C -1.206 173.630 174.700 0.227 0.000 1.667 24 T CA -0.651 61.555 62.100 0.177 0.000 0.987 24 T CB -0.099 68.862 68.868 0.156 0.000 1.652 24 T HN 0.299 nan 8.240 nan 0.000 0.496 25 S N 2.269 118.033 115.700 0.108 0.000 2.690 25 S HA 0.577 5.047 4.470 0.000 0.000 0.291 25 S C 1.430 175.991 174.600 -0.065 0.000 1.138 25 S CA -0.918 57.340 58.200 0.098 0.000 1.013 25 S CB 1.221 64.439 63.200 0.030 0.000 1.053 25 S HN 0.809 nan 8.310 nan 0.000 0.539 26 L N 1.394 122.619 121.223 0.004 0.000 1.970 26 L HA -0.106 4.235 4.340 0.000 0.000 0.212 26 L C 2.544 179.211 176.870 -0.338 0.000 1.071 26 L CA 2.837 57.547 54.840 -0.217 0.000 0.751 26 L CB -2.017 39.961 42.059 -0.135 0.000 0.889 26 L HN 0.982 nan 8.230 nan 0.000 0.432 27 A N 0.180 122.882 122.820 -0.196 0.000 1.883 27 A HA -0.311 4.009 4.320 0.000 0.000 0.222 27 A C 2.286 179.733 177.584 -0.228 0.000 1.339 27 A CA 3.480 55.411 52.037 -0.177 0.000 0.692 27 A CB -1.441 17.494 19.000 -0.108 0.000 0.845 27 A HN 0.420 nan 8.150 nan 0.000 0.467 28 V N -0.114 119.676 119.914 -0.207 0.000 2.370 28 V HA -0.310 3.811 4.120 0.000 0.000 0.252 28 V C 2.977 178.901 176.094 -0.283 0.000 1.068 28 V CA 2.357 64.538 62.300 -0.198 0.000 1.061 28 V CB -1.723 30.013 31.823 -0.145 0.000 0.656 28 V HN 0.759 nan 8.190 nan 0.000 0.455 29 A N 0.722 123.253 122.820 -0.482 0.000 1.842 29 A HA -0.342 3.978 4.320 0.000 0.000 0.217 29 A C 2.203 179.513 177.584 -0.456 0.000 1.206 29 A CA 2.487 54.151 52.037 -0.622 0.000 0.630 29 A CB -0.972 17.281 19.000 -1.245 0.000 0.839 29 A HN 0.554 nan 8.150 nan 0.000 0.447 30 N N 0.110 118.534 118.700 -0.459 0.000 2.069 30 N HA -0.118 4.622 4.740 0.000 0.000 0.191 30 N C 1.817 177.166 175.510 -0.267 0.000 1.031 30 N CA 1.875 54.688 53.050 -0.395 0.000 0.852 30 N CB -0.447 37.852 38.487 -0.314 0.000 1.018 30 N HN 0.371 nan 8.380 nan 0.000 0.423 31 S N 0.149 115.719 115.700 -0.217 0.000 2.469 31 S HA -0.069 4.401 4.470 0.000 0.000 0.238 31 S C 1.611 176.133 174.600 -0.130 0.000 0.998 31 S CA 0.299 58.410 58.200 -0.148 0.000 0.957 31 S CB -0.055 63.070 63.200 -0.126 0.000 0.764 31 S HN 0.308 nan 8.310 nan 0.000 0.514 32 L N 1.906 123.036 121.223 -0.156 0.000 2.168 32 L HA 0.203 4.543 4.340 0.000 0.000 0.203 32 L C 2.023 178.834 176.870 -0.098 0.000 1.078 32 L CA 1.314 56.089 54.840 -0.108 0.000 0.780 32 L CB -0.599 41.404 42.059 -0.093 0.000 0.939 32 L HN 0.035 nan 8.230 nan 0.000 0.451 33 R N -0.242 120.160 120.500 -0.163 0.000 2.112 33 R HA -0.220 4.120 4.340 0.000 0.000 0.242 33 R C 2.292 178.539 176.300 -0.088 0.000 1.137 33 R CA 2.186 58.196 56.100 -0.151 0.000 0.944 33 R CB -0.658 29.457 30.300 -0.310 0.000 0.857 33 R HN 0.405 nan 8.270 nan 0.000 0.435 34 R N 0.398 120.837 120.500 -0.102 0.000 2.070 34 R HA -0.107 4.233 4.340 0.000 0.000 0.233 34 R C 2.465 178.744 176.300 -0.035 0.000 1.137 34 R CA 1.686 57.750 56.100 -0.060 0.000 0.945 34 R CB -0.862 29.398 30.300 -0.067 0.000 0.845 34 R HN 0.077 nan 8.270 nan 0.000 0.430 35 V N 1.071 120.960 119.914 -0.042 0.000 2.278 35 V HA -0.256 3.864 4.120 0.000 0.000 0.251 35 V C 2.395 178.485 176.094 -0.006 0.000 1.062 35 V CA 1.910 64.195 62.300 -0.025 0.000 1.038 35 V CB -0.439 31.365 31.823 -0.032 0.000 0.646 35 V HN 0.174 nan 8.190 nan 0.000 0.447 36 V N -0.573 119.340 119.914 -0.003 0.000 2.759 36 V HA -0.125 3.995 4.120 0.000 0.000 0.256 36 V C 1.899 178.011 176.094 0.029 0.000 1.080 36 V CA 1.432 63.742 62.300 0.017 0.000 1.101 36 V CB -0.306 31.535 31.823 0.029 0.000 0.698 36 V HN 0.482 nan 8.190 nan 0.000 0.477 37 L N -1.349 119.888 121.223 0.023 0.000 2.567 37 L HA 0.267 4.607 4.340 0.000 0.000 0.225 37 L C 1.663 178.559 176.870 0.044 0.000 1.119 37 L CA 0.755 55.617 54.840 0.037 0.000 0.871 37 L CB -0.211 41.867 42.059 0.031 0.000 1.036 37 L HN 0.383 nan 8.230 nan 0.000 0.459 38 A N -0.063 122.778 122.820 0.036 0.000 1.795 38 A HA 0.180 4.500 4.320 0.000 0.000 0.182 38 A C 0.540 178.148 177.584 0.040 0.000 2.073 38 A CA -0.276 51.785 52.037 0.041 0.000 1.402 38 A CB 0.126 19.140 19.000 0.023 0.000 0.977 38 A HN 0.187 nan 8.150 nan 0.000 0.648 39 E N 1.645 121.857 120.200 0.021 0.000 2.148 39 E HA 0.274 4.625 4.350 0.000 0.000 0.308 39 E C -0.971 175.642 176.600 0.021 0.000 1.278 39 E CA 0.063 56.473 56.400 0.017 0.000 1.368 39 E CB -0.671 29.031 29.700 0.003 0.000 1.229 39 E HN 0.545 nan 8.360 nan 0.000 0.494 40 I N -1.593 118.993 120.570 0.027 0.000 2.595 40 I HA 0.357 4.527 4.170 0.000 0.000 0.275 40 I C -2.620 173.505 176.117 0.013 0.000 1.092 40 I CA -2.874 58.440 61.300 0.023 0.000 1.145 40 I CB 0.515 38.533 38.000 0.030 0.000 1.276 40 I HN -0.160 nan 8.210 nan 0.000 0.497 41 P HA -0.133 nan 4.420 nan 0.000 0.264 41 P C -0.021 177.249 177.300 -0.049 0.000 1.139 41 P CA 1.018 64.055 63.100 -0.106 0.000 0.754 41 P CB 0.456 32.084 31.700 -0.121 0.000 0.737 42 T N 1.375 115.911 114.554 -0.030 0.000 2.802 42 T HA 0.441 4.791 4.350 0.000 0.000 0.311 42 T C -1.146 173.700 174.700 0.244 0.000 1.405 42 T CA -0.590 61.577 62.100 0.112 0.000 1.016 42 T CB 0.847 69.841 68.868 0.210 0.000 1.352 42 T HN -0.014 nan 8.240 nan 0.000 0.498 43 V N 1.958 121.997 119.914 0.208 0.000 2.617 43 V HA 0.957 5.077 4.120 0.000 0.000 0.298 43 V C 0.409 176.598 176.094 0.158 0.000 1.048 43 V CA -0.359 62.084 62.300 0.238 0.000 0.964 43 V CB 0.806 32.686 31.823 0.094 0.000 1.004 43 V HN 1.242 nan 8.190 nan 0.000 0.466 44 A N 4.001 126.841 122.820 0.034 0.000 2.597 44 A HA 0.727 5.047 4.320 0.000 0.000 0.292 44 A C -0.949 176.424 177.584 -0.352 0.000 1.057 44 A CA -0.661 51.157 52.037 -0.364 0.000 0.674 44 A CB 1.245 19.670 19.000 -0.958 0.000 1.278 44 A HN 1.197 nan 8.150 nan 0.000 0.416 45 I N -1.351 119.020 120.570 -0.332 0.000 2.396 45 I HA 0.786 4.956 4.170 0.000 0.000 0.292 45 I C -0.451 175.499 176.117 -0.278 0.000 0.999 45 I CA 0.102 61.264 61.300 -0.229 0.000 1.310 45 I CB 1.593 39.488 38.000 -0.174 0.000 1.404 45 I HN 0.517 nan 8.210 nan 0.000 0.496 46 D N 5.681 125.983 120.400 -0.163 0.000 2.785 46 D HA 0.456 5.096 4.640 0.000 0.000 0.324 46 D C -1.076 175.172 176.300 -0.086 0.000 1.523 46 D CA -0.036 53.891 54.000 -0.121 0.000 0.789 46 D CB 0.444 41.273 40.800 0.047 0.000 1.171 46 D HN 0.639 nan 8.370 nan 0.000 0.447 47 L N 0.686 121.833 121.223 -0.127 0.000 3.055 47 L HA 0.285 4.626 4.340 0.000 0.000 0.261 47 L C -1.671 175.110 176.870 -0.148 0.000 0.939 47 L CA -0.669 54.086 54.840 -0.142 0.000 1.091 47 L CB 1.339 43.268 42.059 -0.217 0.000 1.690 47 L HN -0.088 nan 8.230 nan 0.000 0.520 48 V N 0.386 120.230 119.914 -0.116 0.000 2.604 48 V HA 0.684 4.804 4.120 0.000 0.000 0.305 48 V C -0.527 175.514 176.094 -0.088 0.000 1.043 48 V CA -0.538 61.699 62.300 -0.106 0.000 0.888 48 V CB 1.930 33.706 31.823 -0.077 0.000 0.995 48 V HN 0.749 nan 8.190 nan 0.000 0.429 49 E N 4.359 124.503 120.200 -0.093 0.000 2.151 49 E HA 0.601 4.951 4.350 0.000 0.000 0.275 49 E C -0.802 175.770 176.600 -0.046 0.000 0.936 49 E CA -0.726 55.634 56.400 -0.067 0.000 0.777 49 E CB 2.295 31.950 29.700 -0.075 0.000 1.108 49 E HN 0.862 nan 8.360 nan 0.000 0.401 50 I N 0.457 121.010 120.570 -0.028 0.000 2.385 50 I HA 0.374 4.544 4.170 0.000 0.000 0.294 50 I C 0.195 176.307 176.117 -0.008 0.000 0.988 50 I CA -0.253 61.038 61.300 -0.014 0.000 1.265 50 I CB 0.933 38.929 38.000 -0.007 0.000 1.388 50 I HN 0.250 nan 8.210 nan 0.000 0.480 51 N N 3.807 122.507 118.700 -0.001 0.000 2.476 51 N HA 0.304 5.044 4.740 0.000 0.000 0.234 51 N C -0.329 175.184 175.510 0.004 0.000 1.035 51 N CA 0.588 53.640 53.050 0.004 0.000 1.194 51 N CB 0.008 38.502 38.487 0.012 0.000 1.542 51 N HN 0.503 nan 8.380 nan 0.000 0.628 52 V N 1.717 121.634 119.914 0.005 0.000 2.483 52 V HA 0.486 4.606 4.120 0.000 0.000 0.295 52 V C -0.544 175.550 176.094 0.001 0.000 1.035 52 V CA -0.810 61.492 62.300 0.003 0.000 0.896 52 V CB 1.260 33.085 31.823 0.003 0.000 0.986 52 V HN 0.400 nan 8.190 nan 0.000 0.447 53 N N 1.839 120.538 118.700 -0.002 0.000 2.594 53 N HA 0.215 4.955 4.740 0.000 0.000 0.280 53 N C -0.362 175.142 175.510 -0.010 0.000 1.156 53 N CA -0.170 52.877 53.050 -0.006 0.000 0.831 53 N CB 2.101 40.586 38.487 -0.004 0.000 1.379 53 N HN 0.581 nan 8.380 nan 0.000 0.536 54 T N 0.975 115.521 114.554 -0.014 0.000 3.215 54 T HA 0.200 4.550 4.350 0.000 0.000 0.271 54 T C 0.552 175.237 174.700 -0.025 0.000 1.012 54 T CA 0.139 62.229 62.100 -0.017 0.000 0.899 54 T CB -0.408 68.452 68.868 -0.014 0.000 1.089 54 T HN 0.583 nan 8.240 nan 0.000 0.552 55 S N -0.522 115.160 115.700 -0.031 0.000 2.549 55 S HA 0.315 4.785 4.470 0.000 0.000 0.260 55 S C 1.433 175.998 174.600 -0.057 0.000 1.217 55 S CA -0.275 57.898 58.200 -0.045 0.000 1.001 55 S CB 0.470 63.640 63.200 -0.050 0.000 1.059 55 S HN 0.027 nan 8.310 nan 0.000 0.537 56 V N -0.172 119.693 119.914 -0.082 0.000 2.949 56 V HA 0.232 4.352 4.120 0.000 0.000 0.245 56 V C 0.623 176.626 176.094 -0.152 0.000 1.086 56 V CA 0.457 62.695 62.300 -0.103 0.000 1.097 56 V CB -0.580 31.177 31.823 -0.109 0.000 0.762 56 V HN 0.630 nan 8.190 nan 0.000 0.470 57 M N 1.850 121.337 119.600 -0.188 0.000 2.246 57 M HA 0.265 4.745 4.480 0.000 0.000 0.350 57 M C -2.307 173.939 176.300 -0.091 0.000 1.406 57 M CA -2.494 52.650 55.300 -0.261 0.000 1.089 57 M CB -0.181 32.264 32.600 -0.259 0.000 1.782 57 M HN -0.017 nan 8.290 nan 0.000 0.457 58 P HA 0.107 nan 4.420 nan 0.000 0.273 58 P C -0.050 177.301 177.300 0.085 0.000 1.250 58 P CA -0.308 62.820 63.100 0.047 0.000 0.793 58 P CB 0.579 32.336 31.700 0.095 0.000 1.011 59 D N 0.393 120.828 120.400 0.060 0.000 2.092 59 D HA -0.186 4.455 4.640 0.000 0.000 0.193 59 D C 1.555 177.905 176.300 0.084 0.000 0.994 59 D CA 1.575 55.608 54.000 0.055 0.000 0.828 59 D CB -0.700 40.118 40.800 0.030 0.000 0.963 59 D HN 0.545 nan 8.370 nan 0.000 0.450 60 E N -0.220 120.030 120.200 0.084 0.000 2.147 60 E HA -0.219 4.131 4.350 0.000 0.000 0.199 60 E C 2.018 178.689 176.600 0.118 0.000 1.005 60 E CA 0.754 57.202 56.400 0.080 0.000 0.810 60 E CB -0.364 29.375 29.700 0.064 0.000 0.736 60 E HN 0.350 nan 8.360 nan 0.000 0.460 61 F N 0.865 120.821 119.950 0.010 0.000 2.367 61 F HA -0.026 4.501 4.527 0.000 0.000 0.298 61 F C 2.012 177.834 175.800 0.037 0.000 1.094 61 F CA 0.420 58.427 58.000 0.013 0.000 1.409 61 F CB 0.226 39.222 39.000 -0.007 0.000 1.064 61 F HN -0.091 nan 8.300 nan 0.000 0.528 62 L N -0.363 121.047 121.223 0.311 0.000 2.072 62 L HA -0.148 4.192 4.340 0.000 0.000 0.205 62 L C 2.827 179.761 176.870 0.106 0.000 1.079 62 L CA 1.008 55.962 54.840 0.191 0.000 0.752 62 L CB -1.091 41.026 42.059 0.097 0.000 0.906 62 L HN 0.185 nan 8.230 nan 0.000 0.436 63 A N -0.103 122.760 122.820 0.071 0.000 1.873 63 A HA -0.344 3.976 4.320 0.000 0.000 0.218 63 A C 2.104 179.681 177.584 -0.012 0.000 1.193 63 A CA 2.264 54.307 52.037 0.009 0.000 0.629 63 A CB -1.086 17.916 19.000 0.004 0.000 0.826 63 A HN 0.574 nan 8.150 nan 0.000 0.447 64 H N -1.252 117.777 119.070 -0.068 0.000 2.456 64 H HA -0.032 4.525 4.556 0.000 0.000 0.296 64 H C 2.201 177.475 175.328 -0.090 0.000 1.079 64 H CA 1.820 57.807 56.048 -0.102 0.000 1.322 64 H CB 0.008 29.675 29.762 -0.158 0.000 1.388 64 H HN 0.464 nan 8.280 nan 0.000 0.538 65 R N -0.489 120.060 120.500 0.082 0.000 2.105 65 R HA 0.109 4.449 4.340 0.000 0.000 0.214 65 R C 2.106 178.401 176.300 -0.009 0.000 1.091 65 R CA 0.604 56.755 56.100 0.086 0.000 1.007 65 R CB 0.097 30.527 30.300 0.217 0.000 0.912 65 R HN 0.320 nan 8.270 nan 0.000 0.450 66 L N 0.023 121.236 121.223 -0.018 0.000 2.265 66 L HA -0.053 4.287 4.340 0.000 0.000 0.215 66 L C 2.222 179.017 176.870 -0.126 0.000 1.117 66 L CA 1.119 55.927 54.840 -0.052 0.000 0.782 66 L CB -0.527 41.505 42.059 -0.045 0.000 0.914 66 L HN 0.440 nan 8.230 nan 0.000 0.441 67 G N 0.057 108.740 108.800 -0.195 0.000 2.464 67 G HA2 -0.263 3.697 3.960 0.000 0.000 0.214 67 G HA3 -0.263 3.697 3.960 0.000 0.000 0.214 67 G C 1.532 176.248 174.900 -0.306 0.000 1.218 67 G CA 0.461 45.373 45.100 -0.313 0.000 0.794 67 G HN 0.190 nan 8.290 nan 0.000 0.542 68 M N 0.370 119.804 119.600 -0.276 0.000 2.435 68 M HA 0.033 4.514 4.480 0.000 0.000 0.262 68 M C 1.164 177.382 176.300 -0.135 0.000 1.065 68 M CA 0.146 55.319 55.300 -0.212 0.000 1.076 68 M CB -0.355 32.152 32.600 -0.155 0.000 1.403 68 M HN 0.289 nan 8.290 nan 0.000 0.454 69 I N 2.214 122.720 120.570 -0.107 0.000 2.664 69 I HA 0.124 4.294 4.170 0.000 0.000 0.284 69 I C -2.346 173.730 176.117 -0.069 0.000 1.154 69 I CA -2.191 59.074 61.300 -0.059 0.000 1.402 69 I CB 0.001 37.984 38.000 -0.028 0.000 1.395 69 I HN -0.158 nan 8.210 nan 0.000 0.545 70 P HA 0.226 nan 4.420 nan 0.000 0.268 70 P C -1.223 176.066 177.300 -0.017 0.000 1.208 70 P CA 0.038 63.119 63.100 -0.031 0.000 0.777 70 P CB 0.511 32.208 31.700 -0.006 0.000 0.875 71 L N 0.609 121.828 121.223 -0.007 0.000 2.327 71 L HA 0.471 4.811 4.340 0.000 0.000 0.258 71 L C 0.078 176.966 176.870 0.030 0.000 1.024 71 L CA -0.818 54.029 54.840 0.013 0.000 0.825 71 L CB 0.942 43.002 42.059 0.001 0.000 1.386 71 L HN 0.207 nan 8.230 nan 0.000 0.417 72 D N -0.619 119.808 120.400 0.045 0.000 2.414 72 D HA 0.320 4.960 4.640 0.000 0.000 0.242 72 D C 0.132 176.456 176.300 0.040 0.000 1.129 72 D CA 0.607 54.636 54.000 0.049 0.000 0.885 72 D CB 1.110 41.954 40.800 0.073 0.000 1.198 72 D HN 0.531 nan 8.370 nan 0.000 0.437 73 S N 0.967 116.688 115.700 0.035 0.000 3.084 73 S HA 0.081 4.551 4.470 0.000 0.000 0.262 73 S C 1.020 175.632 174.600 0.020 0.000 1.081 73 S CA 0.452 58.669 58.200 0.027 0.000 0.855 73 S CB -0.372 62.847 63.200 0.032 0.000 0.857 73 S HN 0.771 nan 8.310 nan 0.000 0.449 74 S N 3.425 119.137 115.700 0.021 0.000 4.150 74 S HA -0.408 4.062 4.470 0.000 0.000 0.551 74 S C 1.064 175.669 174.600 0.008 0.000 1.874 74 S CA 1.696 59.905 58.200 0.015 0.000 4.241 74 S CB -1.721 61.490 63.200 0.018 0.000 0.292 74 S HN 0.391 nan 8.310 nan 0.000 0.469 75 N N 2.870 121.574 118.700 0.006 0.000 2.062 75 N HA 0.202 4.942 4.740 0.000 0.000 0.191 75 N C 1.949 177.456 175.510 -0.005 0.000 1.042 75 N CA 1.655 54.706 53.050 0.001 0.000 0.845 75 N CB -1.000 37.488 38.487 0.002 0.000 1.024 75 N HN 0.963 nan 8.380 nan 0.000 0.424 76 I N -1.275 119.290 120.570 -0.008 0.000 4.687 76 I HA -0.398 3.772 4.170 0.000 0.000 0.047 76 I C -0.372 175.730 176.117 -0.026 0.000 0.625 76 I CA 1.973 63.260 61.300 -0.022 0.000 0.733 76 I CB -1.118 36.863 38.000 -0.032 0.000 0.682 76 I HN 0.040 nan 8.210 nan 0.000 0.158 77 D N 3.178 123.566 120.400 -0.019 0.000 2.767 77 D HA 0.262 4.902 4.640 0.000 0.000 0.231 77 D C 0.153 176.451 176.300 -0.004 0.000 1.105 77 D CA 0.792 54.786 54.000 -0.009 0.000 1.024 77 D CB -0.217 40.582 40.800 -0.002 0.000 1.123 77 D HN 0.457 nan 8.370 nan 0.000 0.470 78 E N 0.871 121.068 120.200 -0.004 0.000 2.829 78 E HA 0.146 4.496 4.350 0.000 0.000 0.369 78 E C -2.783 173.817 176.600 -0.001 0.000 1.097 78 E CA -1.309 55.090 56.400 -0.001 0.000 0.822 78 E CB 0.964 30.663 29.700 -0.002 0.000 1.502 78 E HN 0.020 nan 8.360 nan 0.000 0.387 79 P HA 0.188 nan 4.420 nan 0.000 0.275 79 P C -2.078 175.223 177.300 0.002 0.000 1.266 79 P CA -0.869 62.232 63.100 0.002 0.000 0.793 79 P CB 0.533 32.236 31.700 0.004 0.000 1.074 80 P HA 0.110 nan 4.420 nan 0.000 0.213 80 P C -1.921 175.382 177.300 0.004 0.000 1.169 80 P CA 1.469 64.571 63.100 0.004 0.000 0.885 80 P CB -1.549 30.153 31.700 0.004 0.000 0.779 81 P HA 0.033 nan 4.420 nan 0.000 0.286 81 P C 0.193 177.495 177.300 0.004 0.000 1.293 81 P CA -0.065 63.038 63.100 0.005 0.000 0.770 81 P CB 0.163 31.867 31.700 0.007 0.000 1.206 82 V N -1.625 118.293 119.914 0.006 0.000 3.919 82 V HA -0.210 3.910 4.120 0.000 0.000 0.203 82 V C 0.539 176.634 176.094 0.002 0.000 0.540 82 V CA 1.939 64.243 62.300 0.007 0.000 0.950 82 V CB -2.393 29.435 31.823 0.008 0.000 1.024 82 V HN 1.081 nan 8.190 nan 0.000 1.096 83 G N 0.059 108.858 108.800 -0.002 0.000 2.050 83 G HA2 0.498 4.459 3.960 0.000 0.000 0.274 83 G HA3 0.498 4.459 3.960 0.000 0.000 0.274 83 G C -1.176 173.716 174.900 -0.013 0.000 1.733 83 G CA -0.324 44.770 45.100 -0.011 0.000 0.905 83 G HN 1.142 nan 8.290 nan 0.000 0.728 84 L N 0.474 121.682 121.223 -0.026 0.000 2.341 84 L HA 0.884 5.224 4.340 0.000 0.000 0.278 84 L C 0.339 177.179 176.870 -0.049 0.000 1.005 84 L CA -1.024 53.802 54.840 -0.024 0.000 0.818 84 L CB 1.891 43.941 42.059 -0.016 0.000 1.259 84 L HN 0.758 nan 8.230 nan 0.000 0.418 85 E N 2.264 122.457 120.200 -0.013 0.000 2.390 85 E HA 0.169 4.519 4.350 0.000 0.000 0.261 85 E C -1.069 175.549 176.600 0.030 0.000 1.076 85 E CA -0.736 55.677 56.400 0.023 0.000 0.905 85 E CB 0.385 30.127 29.700 0.070 0.000 0.984 85 E HN 0.593 nan 8.360 nan 0.000 0.427 86 Y N 1.250 121.513 120.300 -0.061 0.000 3.119 86 Y HA -0.186 4.364 4.550 0.000 0.000 0.348 86 Y C 1.944 177.812 175.900 -0.054 0.000 1.267 86 Y CA 1.351 59.404 58.100 -0.078 0.000 1.578 86 Y CB 0.112 38.513 38.460 -0.099 0.000 1.198 86 Y HN 0.739 nan 8.280 nan 0.000 0.615 87 T N 2.496 117.100 114.554 0.083 0.000 3.163 87 T HA -0.067 4.283 4.350 0.000 0.000 0.260 87 T C 1.922 176.622 174.700 -0.001 0.000 1.156 87 T CA 1.117 63.241 62.100 0.040 0.000 1.072 87 T CB -0.188 68.725 68.868 0.075 0.000 0.937 87 T HN 0.706 nan 8.240 nan 0.000 0.528 88 R N 0.531 121.054 120.500 0.039 0.000 2.075 88 R HA 0.143 4.483 4.340 0.000 0.000 0.220 88 R C 0.298 176.578 176.300 -0.033 0.000 1.118 88 R CA 0.818 56.910 56.100 -0.014 0.000 0.986 88 R CB 0.146 30.441 30.300 -0.008 0.000 0.884 88 R HN 0.195 nan 8.270 nan 0.000 0.439 89 N N 0.391 119.083 118.700 -0.013 0.000 2.920 89 N HA 0.088 4.828 4.740 0.000 0.000 0.310 89 N C -1.178 174.326 175.510 -0.010 0.000 1.384 89 N CA -0.097 52.936 53.050 -0.028 0.000 1.083 89 N CB 0.371 38.830 38.487 -0.048 0.000 1.389 89 N HN 0.155 nan 8.380 nan 0.000 0.521 90 c N -0.065 118.524 118.600 -0.019 0.000 2.366 90 c HA 0.308 4.878 4.570 0.000 0.000 0.345 90 c C 1.287 175.364 174.090 -0.022 0.000 1.209 90 c CA -0.587 55.734 56.329 -0.014 0.000 2.050 90 c CB 0.588 43.088 42.510 -0.018 0.000 2.359 90 c HN 0.476 nan 8.230 nan 0.000 0.527 91 D N 1.560 121.952 120.400 -0.014 0.000 2.371 91 D HA 0.061 4.701 4.640 0.000 0.000 0.221 91 D C 0.758 177.049 176.300 -0.016 0.000 0.986 91 D CA 0.627 54.618 54.000 -0.014 0.000 0.899 91 D CB -0.130 40.665 40.800 -0.008 0.000 0.902 91 D HN 0.562 nan 8.370 nan 0.000 0.530 92 C N 0.327 119.615 119.300 -0.020 0.000 2.451 92 C HA 0.474 4.935 4.460 0.000 0.000 0.391 92 C C 0.151 175.118 174.990 -0.038 0.000 1.286 92 C CA -0.961 58.045 59.018 -0.020 0.000 1.935 92 C CB 1.486 29.220 27.740 -0.009 0.000 2.188 92 C HN 0.101 nan 8.230 nan 0.000 0.523 93 D N -0.014 120.366 120.400 -0.034 0.000 2.185 93 D HA 0.427 5.067 4.640 0.000 0.000 0.247 93 D C 0.375 176.632 176.300 -0.073 0.000 1.027 93 D CA -0.117 53.852 54.000 -0.051 0.000 0.861 93 D CB 1.214 41.998 40.800 -0.028 0.000 1.202 93 D HN 0.703 nan 8.370 nan 0.000 0.453 94 Q N 0.385 120.104 119.800 -0.135 0.000 2.075 94 Q HA -0.305 4.036 4.340 0.000 0.000 0.379 94 Q C -0.905 174.825 176.000 -0.449 0.000 0.742 94 Q CA 1.743 57.414 55.803 -0.219 0.000 0.973 94 Q CB -0.754 27.979 28.738 -0.009 0.000 2.260 94 Q HN 0.647 nan 8.270 nan 0.000 0.824 95 Y N -0.793 119.510 120.300 0.005 0.000 2.373 95 Y HA 0.603 5.153 4.550 0.000 0.000 0.336 95 Y C -0.660 175.241 175.900 0.002 0.000 0.979 95 Y CA -0.866 57.236 58.100 0.004 0.000 1.080 95 Y CB 2.118 40.578 38.460 -0.001 0.000 1.190 95 Y HN 0.457 nan 8.280 nan 0.000 0.446 96 C N 3.753 123.132 119.300 0.131 0.000 2.783 96 C HA 0.274 4.734 4.460 0.000 0.000 0.312 96 C C -1.562 173.468 174.990 0.066 0.000 1.182 96 C CA -1.543 57.522 59.018 0.079 0.000 1.432 96 C CB 2.606 30.372 27.740 0.043 0.000 1.933 96 C HN 0.602 nan 8.230 nan 0.000 0.473 97 P HA -0.130 nan 4.420 nan 0.000 0.224 97 P C 1.000 178.319 177.300 0.031 0.000 1.142 97 P CA 1.314 64.438 63.100 0.040 0.000 0.778 97 P CB 0.057 31.779 31.700 0.037 0.000 0.764 98 K N -1.855 118.562 120.400 0.030 0.000 2.432 98 K HA 0.042 4.363 4.320 0.000 0.000 0.196 98 K C 0.239 176.851 176.600 0.020 0.000 1.038 98 K CA 0.624 56.923 56.287 0.021 0.000 0.986 98 K CB -0.025 32.484 32.500 0.016 0.000 0.782 98 K HN 0.210 nan 8.250 nan 0.000 0.485 99 c N 0.709 119.326 118.600 0.029 0.000 3.482 99 c HA 0.200 4.770 4.570 0.000 0.000 0.299 99 c C -0.836 173.283 174.090 0.049 0.000 2.619 99 c CA -1.012 55.334 56.329 0.028 0.000 1.533 99 c CB -0.589 41.934 42.510 0.022 0.000 3.079 99 c HN 0.266 nan 8.230 nan 0.000 0.433 100 S N -1.033 114.697 115.700 0.050 0.000 2.605 100 S HA 0.364 4.834 4.470 0.000 0.000 0.324 100 S C -1.358 173.261 174.600 0.032 0.000 0.978 100 S CA -0.413 57.825 58.200 0.063 0.000 0.864 100 S CB 0.423 63.698 63.200 0.125 0.000 1.095 100 S HN 0.469 nan 8.310 nan 0.000 0.460 101 V N 2.684 122.606 119.914 0.014 0.000 2.406 101 V HA 0.495 4.615 4.120 0.000 0.000 0.272 101 V C 0.393 176.464 176.094 -0.038 0.000 1.043 101 V CA -0.182 62.114 62.300 -0.007 0.000 0.915 101 V CB 1.040 32.855 31.823 -0.013 0.000 0.988 101 V HN 1.024 nan 8.190 nan 0.000 0.466 102 E N 5.695 125.870 120.200 -0.043 0.000 2.338 102 E HA 0.457 4.808 4.350 0.000 0.000 0.272 102 E C -1.196 175.328 176.600 -0.126 0.000 1.029 102 E CA -0.317 56.011 56.400 -0.119 0.000 0.872 102 E CB 0.892 30.534 29.700 -0.097 0.000 1.015 102 E HN 0.711 nan 8.360 nan 0.000 0.417 103 L N 4.011 125.076 121.223 -0.264 0.000 2.388 103 L HA 0.543 4.884 4.340 0.000 0.000 0.264 103 L C -1.018 175.630 176.870 -0.370 0.000 0.998 103 L CA -0.897 53.841 54.840 -0.170 0.000 0.817 103 L CB 1.365 43.362 42.059 -0.103 0.000 1.338 103 L HN 0.566 nan 8.230 nan 0.000 0.414 104 F N 1.976 121.911 119.950 -0.025 0.000 2.579 104 F HA 0.690 5.218 4.527 0.000 0.000 0.324 104 F C -0.413 175.380 175.800 -0.012 0.000 1.058 104 F CA -0.679 57.310 58.000 -0.018 0.000 0.944 104 F CB 2.124 41.115 39.000 -0.014 0.000 1.245 104 F HN 0.171 nan 8.300 nan 0.000 0.477 105 L N 3.014 124.348 121.223 0.186 0.000 2.617 105 L HA 0.472 4.812 4.340 0.000 0.000 0.259 105 L C -1.500 175.424 176.870 0.090 0.000 0.995 105 L CA -0.260 54.641 54.840 0.102 0.000 0.899 105 L CB 0.587 42.673 42.059 0.046 0.000 1.181 105 L HN 0.527 nan 8.230 nan 0.000 0.437 106 N N 3.997 122.746 118.700 0.080 0.000 2.976 106 N HA 0.469 5.209 4.740 0.000 0.000 0.255 106 N C -0.457 175.070 175.510 0.030 0.000 1.312 106 N CA -0.139 52.943 53.050 0.053 0.000 0.897 106 N CB 1.719 40.234 38.487 0.047 0.000 1.184 106 N HN 0.556 nan 8.380 nan 0.000 0.497 107 A N 1.465 124.298 122.820 0.021 0.000 2.274 107 A HA 0.603 4.923 4.320 0.000 0.000 0.309 107 A C 0.404 177.988 177.584 0.001 0.000 1.226 107 A CA -0.254 51.788 52.037 0.008 0.000 0.853 107 A CB 1.181 20.181 19.000 0.000 0.000 1.146 107 A HN 0.362 nan 8.150 nan 0.000 0.518 108 K N 0.442 120.841 120.400 -0.002 0.000 2.082 108 K HA 0.730 5.050 4.320 0.000 0.000 0.246 108 K C -1.127 175.467 176.600 -0.009 0.000 1.061 108 K CA -0.657 55.627 56.287 -0.005 0.000 0.952 108 K CB 1.488 33.987 32.500 -0.002 0.000 1.513 108 K HN 0.554 nan 8.250 nan 0.000 0.631 109 C N 0.477 119.772 119.300 -0.009 0.000 2.607 109 C HA 0.357 4.817 4.460 0.000 0.000 0.350 109 C C 0.732 175.717 174.990 -0.008 0.000 1.101 109 C CA -0.285 58.727 59.018 -0.011 0.000 1.282 109 C CB 0.958 28.689 27.740 -0.014 0.000 1.825 109 C HN 0.895 nan 8.230 nan 0.000 0.460 110 T N 2.451 117.001 114.554 -0.006 0.000 3.040 110 T HA 0.353 4.703 4.350 0.000 0.000 0.266 110 T C 0.749 175.447 174.700 -0.004 0.000 1.005 110 T CA 0.879 62.976 62.100 -0.004 0.000 0.906 110 T CB -0.110 68.757 68.868 -0.002 0.000 1.082 110 T HN 0.925 nan 8.240 nan 0.000 0.531 111 G N -0.308 108.488 108.800 -0.006 0.000 2.753 111 G HA2 0.573 4.533 3.960 0.000 0.000 0.285 111 G HA3 0.573 4.533 3.960 0.000 0.000 0.285 111 G C -0.049 174.847 174.900 -0.008 0.000 1.344 111 G CA -0.347 44.750 45.100 -0.006 0.000 1.050 111 G HN 0.326 nan 8.290 nan 0.000 0.532 112 E N -1.312 118.884 120.200 -0.007 0.000 2.535 112 E HA 0.133 4.483 4.350 0.000 0.000 0.216 112 E C 1.917 178.511 176.600 -0.010 0.000 0.845 112 E CA 0.309 56.704 56.400 -0.009 0.000 1.306 112 E CB 0.980 30.676 29.700 -0.007 0.000 1.291 112 E HN 0.499 nan 8.360 nan 0.000 0.635 113 G N 1.119 109.914 108.800 -0.008 0.000 2.707 113 G HA2 -0.079 3.881 3.960 0.000 0.000 0.204 113 G HA3 -0.079 3.881 3.960 0.000 0.000 0.204 113 G C 0.459 175.351 174.900 -0.014 0.000 1.435 113 G CA 1.253 46.348 45.100 -0.009 0.000 0.890 113 G HN 0.156 nan 8.290 nan 0.000 0.552 114 T N -0.603 113.942 114.554 -0.015 0.000 3.097 114 T HA 0.495 4.845 4.350 0.000 0.000 0.332 114 T C -0.885 173.797 174.700 -0.030 0.000 1.269 114 T CA -0.693 61.393 62.100 -0.024 0.000 1.076 114 T CB 1.116 69.969 68.868 -0.025 0.000 1.209 114 T HN 0.091 nan 8.240 nan 0.000 0.474 115 M N 2.881 122.455 119.600 -0.043 0.000 2.444 115 M HA 0.519 4.999 4.480 0.000 0.000 0.319 115 M C -0.022 176.220 176.300 -0.098 0.000 1.183 115 M CA -0.570 54.696 55.300 -0.057 0.000 1.032 115 M CB 1.339 33.907 32.600 -0.053 0.000 1.569 115 M HN 0.790 nan 8.290 nan 0.000 0.468 116 E N 2.710 122.824 120.200 -0.144 0.000 2.768 116 E HA 0.302 4.652 4.350 0.000 0.000 0.290 116 E C -1.156 175.166 176.600 -0.464 0.000 1.100 116 E CA -0.228 55.994 56.400 -0.296 0.000 0.768 116 E CB 0.915 30.440 29.700 -0.291 0.000 1.501 116 E HN 0.708 nan 8.360 nan 0.000 0.384 117 I N 1.790 122.160 120.570 -0.334 0.000 2.379 117 I HA 0.351 4.522 4.170 0.000 0.000 0.290 117 I C -1.000 174.946 176.117 -0.285 0.000 1.063 117 I CA -0.228 60.931 61.300 -0.234 0.000 1.351 117 I CB 0.161 38.102 38.000 -0.099 0.000 1.410 117 I HN 0.318 nan 8.210 nan 0.000 0.505 118 Y N 4.564 124.871 120.300 0.012 0.000 2.612 118 Y HA 0.566 5.116 4.550 0.000 0.000 0.334 118 Y C 1.633 177.543 175.900 0.016 0.000 1.227 118 Y CA -0.482 57.626 58.100 0.013 0.000 1.356 118 Y CB 0.933 39.401 38.460 0.012 0.000 1.534 118 Y HN 0.637 nan 8.280 nan 0.000 0.576 119 A N 0.166 123.118 122.820 0.221 0.000 2.216 119 A HA -0.084 4.236 4.320 0.000 0.000 0.214 119 A C 2.099 179.747 177.584 0.106 0.000 1.160 119 A CA 0.777 52.886 52.037 0.120 0.000 0.725 119 A CB -0.530 18.523 19.000 0.089 0.000 0.784 119 A HN 0.633 nan 8.150 nan 0.000 0.472 120 R N 0.481 121.058 120.500 0.129 0.000 2.090 120 R HA -0.116 4.225 4.340 0.000 0.000 0.228 120 R C 0.502 176.858 176.300 0.092 0.000 1.110 120 R CA 1.660 57.818 56.100 0.097 0.000 0.973 120 R CB -0.425 29.929 30.300 0.090 0.000 0.869 120 R HN 0.444 nan 8.270 nan 0.000 0.440 121 D N 0.675 121.132 120.400 0.095 0.000 2.350 121 D HA -0.019 4.621 4.640 0.000 0.000 0.216 121 D C 0.595 176.939 176.300 0.074 0.000 0.968 121 D CA 0.318 54.363 54.000 0.075 0.000 0.894 121 D CB -0.051 40.786 40.800 0.062 0.000 0.909 121 D HN 0.151 nan 8.370 nan 0.000 0.520 122 L N -0.038 121.233 121.223 0.079 0.000 2.479 122 L HA 0.146 4.486 4.340 0.000 0.000 0.270 122 L C 0.145 177.076 176.870 0.101 0.000 1.236 122 L CA -0.111 54.781 54.840 0.086 0.000 0.823 122 L CB 0.490 42.589 42.059 0.067 0.000 1.098 122 L HN -0.259 nan 8.230 nan 0.000 0.500 123 V N 1.425 121.418 119.914 0.132 0.000 2.612 123 V HA 0.211 4.331 4.120 0.000 0.000 0.301 123 V C 0.531 176.724 176.094 0.164 0.000 1.059 123 V CA -0.671 61.706 62.300 0.128 0.000 0.886 123 V CB 1.532 33.410 31.823 0.093 0.000 1.007 123 V HN 0.630 nan 8.190 nan 0.000 0.426 124 V N 3.477 123.420 119.914 0.048 0.000 2.282 124 V HA 0.051 4.171 4.120 0.000 0.000 0.185 124 V C 1.370 177.518 176.094 0.091 0.000 0.976 124 V CA 1.644 63.945 62.300 0.002 0.000 1.175 124 V CB -0.358 31.340 31.823 -0.207 0.000 0.723 124 V HN 0.948 nan 8.190 nan 0.000 0.462 125 S N -3.380 112.327 115.700 0.012 0.000 2.462 125 S HA 0.178 4.649 4.470 0.000 0.000 0.269 125 S C 0.630 175.233 174.600 0.005 0.000 1.005 125 S CA 0.565 58.790 58.200 0.042 0.000 1.260 125 S CB 1.030 64.269 63.200 0.065 0.000 0.990 125 S HN 0.613 nan 8.310 nan 0.000 0.477 126 S N 0.943 116.630 115.700 -0.020 0.000 2.769 126 S HA -0.077 4.393 4.470 0.000 0.000 0.266 126 S C -0.314 174.291 174.600 0.007 0.000 1.426 126 S CA 0.191 58.393 58.200 0.003 0.000 0.905 126 S CB -1.352 61.856 63.200 0.013 0.000 1.172 126 S HN 0.360 nan 8.310 nan 0.000 0.751 127 N N 2.419 121.115 118.700 -0.008 0.000 2.327 127 N HA 0.204 4.944 4.740 0.000 0.000 0.231 127 N C 0.444 175.958 175.510 0.007 0.000 1.130 127 N CA 0.789 53.841 53.050 0.003 0.000 0.845 127 N CB 0.238 38.726 38.487 0.002 0.000 1.073 127 N HN 0.667 nan 8.380 nan 0.000 0.496 128 S N -1.337 114.377 115.700 0.022 0.000 3.248 128 S HA -0.254 4.216 4.470 0.000 0.000 0.277 128 S C 1.217 175.838 174.600 0.036 0.000 0.759 128 S CA 0.555 58.787 58.200 0.053 0.000 1.341 128 S CB -1.834 61.403 63.200 0.062 0.000 0.850 128 S HN 0.374 nan 8.310 nan 0.000 0.425 129 S N 1.902 117.611 115.700 0.015 0.000 2.355 129 S HA 0.270 4.741 4.470 0.000 0.000 0.210 129 S C 0.792 175.408 174.600 0.028 0.000 1.035 129 S CA 0.785 58.992 58.200 0.013 0.000 1.011 129 S CB -0.451 62.747 63.200 -0.004 0.000 1.000 129 S HN 0.573 nan 8.310 nan 0.000 0.423 130 L N -0.169 121.077 121.223 0.039 0.000 2.267 130 L HA 0.903 5.244 4.340 0.000 0.000 0.264 130 L C 1.138 178.018 176.870 0.016 0.000 1.021 130 L CA 0.052 54.907 54.840 0.025 0.000 0.861 130 L CB 0.058 42.165 42.059 0.079 0.000 1.443 130 L HN 0.664 nan 8.230 nan 0.000 0.475 131 G N -2.147 106.652 108.800 -0.002 0.000 2.390 131 G HA2 -0.111 3.849 3.960 0.000 0.000 0.202 131 G HA3 -0.111 3.849 3.960 0.000 0.000 0.202 131 G C -0.511 174.365 174.900 -0.040 0.000 1.210 131 G CA -0.500 44.564 45.100 -0.059 0.000 1.271 131 G HN 0.764 nan 8.290 nan 0.000 0.543 132 H N 2.677 121.758 119.070 0.018 0.000 3.201 132 H HA 0.044 4.600 4.556 0.000 0.000 0.301 132 H C -1.421 173.914 175.328 0.011 0.000 0.948 132 H CA 0.776 56.834 56.048 0.017 0.000 1.369 132 H CB 0.198 29.969 29.762 0.015 0.000 1.293 132 H HN 0.205 nan 8.280 nan 0.000 0.575 133 P HA -0.070 nan 4.420 nan 0.000 0.327 133 P C 0.235 177.577 177.300 0.070 0.000 1.414 133 P CA 0.263 63.404 63.100 0.069 0.000 0.823 133 P CB 0.463 32.195 31.700 0.054 0.000 1.899 134 I N -4.812 115.784 120.570 0.043 0.000 3.343 134 I HA 0.482 4.652 4.170 0.000 0.000 0.315 134 I C -0.863 175.264 176.117 0.015 0.000 1.153 134 I CA -0.839 60.477 61.300 0.028 0.000 0.952 134 I CB 0.826 38.838 38.000 0.021 0.000 1.287 134 I HN -0.053 nan 8.210 nan 0.000 0.472 135 L N 1.654 122.877 121.223 0.001 0.000 2.725 135 L HA 0.539 4.879 4.340 0.000 0.000 0.270 135 L C 1.303 178.162 176.870 -0.018 0.000 1.422 135 L CA -0.255 54.576 54.840 -0.014 0.000 0.770 135 L CB 0.904 42.946 42.059 -0.027 0.000 1.081 135 L HN 0.923 nan 8.230 nan 0.000 0.527 136 A N 0.207 123.023 122.820 -0.008 0.000 1.940 136 A HA -0.251 4.069 4.320 0.000 0.000 0.221 136 A C 0.970 178.545 177.584 -0.016 0.000 1.190 136 A CA 1.972 54.006 52.037 -0.005 0.000 0.647 136 A CB -0.772 18.230 19.000 0.004 0.000 0.821 136 A HN 0.753 nan 8.150 nan 0.000 0.457 137 D N -0.636 119.745 120.400 -0.030 0.000 2.449 137 D HA 0.312 4.953 4.640 0.000 0.000 0.236 137 D C -2.787 173.486 176.300 -0.046 0.000 1.149 137 D CA -1.620 52.352 54.000 -0.046 0.000 0.878 137 D CB -0.287 40.461 40.800 -0.087 0.000 1.198 137 D HN 0.083 nan 8.370 nan 0.000 0.446 138 P HA 0.148 nan 4.420 nan 0.000 0.279 138 P C -0.273 177.000 177.300 -0.045 0.000 1.318 138 P CA -0.171 62.909 63.100 -0.034 0.000 0.819 138 P CB 0.525 32.211 31.700 -0.024 0.000 0.927 139 K N 0.957 121.331 120.400 -0.044 0.000 3.035 139 K HA -0.226 4.094 4.320 0.000 0.000 0.262 139 K C 0.339 176.897 176.600 -0.070 0.000 1.024 139 K CA 0.478 56.736 56.287 -0.048 0.000 0.748 139 K CB -1.090 31.389 32.500 -0.036 0.000 1.247 139 K HN 0.332 nan 8.250 nan 0.000 0.482 140 S N -0.823 114.818 115.700 -0.098 0.000 2.970 140 S HA 0.372 4.842 4.470 0.000 0.000 0.165 140 S C 0.868 175.360 174.600 -0.180 0.000 0.813 140 S CA 0.375 58.475 58.200 -0.166 0.000 1.195 140 S CB 0.325 63.396 63.200 -0.215 0.000 0.633 140 S HN 0.514 nan 8.310 nan 0.000 0.543 141 R N -0.898 119.470 120.500 -0.219 0.000 2.289 141 R HA 0.284 4.624 4.340 0.000 0.000 0.176 141 R C -0.077 176.175 176.300 -0.081 0.000 0.625 141 R CA 0.448 56.463 56.100 -0.142 0.000 0.896 141 R CB 0.808 31.020 30.300 -0.147 0.000 1.430 141 R HN 0.696 nan 8.270 nan 0.000 0.473 142 G N 1.502 110.236 108.800 -0.110 0.000 2.423 142 G HA2 -0.097 3.863 3.960 0.000 0.000 0.684 142 G HA3 -0.097 3.863 3.960 0.000 0.000 0.684 142 G C -3.014 171.907 174.900 0.035 0.000 1.309 142 G CA -1.293 43.798 45.100 -0.016 0.000 0.950 142 G HN -0.169 nan 8.290 nan 0.000 0.587 143 P HA 0.338 nan 4.420 nan 0.000 0.266 143 P C 0.533 177.953 177.300 0.199 0.000 1.195 143 P CA -0.374 62.795 63.100 0.114 0.000 0.768 143 P CB 0.623 32.365 31.700 0.070 0.000 0.838 144 L N 3.851 125.208 121.223 0.222 0.000 2.426 144 L HA 0.170 4.511 4.340 0.000 0.000 0.271 144 L C 0.883 177.794 176.870 0.067 0.000 1.169 144 L CA 0.229 55.172 54.840 0.172 0.000 0.836 144 L CB 0.274 42.406 42.059 0.120 0.000 1.112 144 L HN 0.401 nan 8.230 nan 0.000 0.465 145 I N 2.833 123.404 120.570 0.001 0.000 3.443 145 I HA 0.143 4.313 4.170 0.000 0.000 0.277 145 I C 0.288 176.393 176.117 -0.020 0.000 1.169 145 I CA 0.180 61.484 61.300 0.008 0.000 1.419 145 I CB 0.805 38.809 38.000 0.007 0.000 1.331 145 I HN 0.537 nan 8.210 nan 0.000 0.458 146 C N 0.243 119.497 119.300 -0.076 0.000 3.275 146 C HA 0.331 4.791 4.460 0.000 0.000 0.345 146 C C -1.543 173.375 174.990 -0.120 0.000 1.257 146 C CA -0.941 58.025 59.018 -0.088 0.000 1.203 146 C CB 1.875 29.575 27.740 -0.068 0.000 1.492 146 C HN 0.184 nan 8.230 nan 0.000 0.484 147 K N 2.290 122.623 120.400 -0.110 0.000 2.267 147 K HA 0.924 5.244 4.320 0.000 0.000 0.246 147 K C -1.342 175.207 176.600 -0.084 0.000 0.954 147 K CA -0.532 55.692 56.287 -0.106 0.000 0.824 147 K CB 1.691 34.134 32.500 -0.096 0.000 1.167 147 K HN 0.513 nan 8.250 nan 0.000 0.431 148 L N 0.875 122.055 121.223 -0.072 0.000 2.376 148 L HA 0.535 4.875 4.340 0.000 0.000 0.258 148 L C 0.428 177.271 176.870 -0.045 0.000 1.013 148 L CA -1.073 53.734 54.840 -0.055 0.000 0.822 148 L CB 1.917 43.947 42.059 -0.048 0.000 1.388 148 L HN 0.509 nan 8.230 nan 0.000 0.413 149 R N 0.461 120.939 120.500 -0.037 0.000 1.836 149 R HA 0.413 4.753 4.340 0.000 0.000 0.128 149 R C 0.597 176.883 176.300 -0.023 0.000 2.038 149 R CA -0.317 55.766 56.100 -0.029 0.000 1.737 149 R CB -0.082 30.202 30.300 -0.028 0.000 1.399 149 R HN 0.498 nan 8.270 nan 0.000 0.485 150 K N 1.296 121.684 120.400 -0.020 0.000 3.054 150 K HA 0.018 4.338 4.320 0.000 0.000 0.348 150 K C 0.380 176.970 176.600 -0.016 0.000 1.024 150 K CA -0.010 56.267 56.287 -0.016 0.000 1.316 150 K CB -0.235 32.257 32.500 -0.014 0.000 1.328 150 K HN 0.177 nan 8.250 nan 0.000 0.534 151 E N 1.675 121.866 120.200 -0.014 0.000 1.944 151 E HA -0.061 4.290 4.350 0.000 0.000 0.272 151 E C -0.593 175.999 176.600 -0.014 0.000 1.195 151 E CA 0.263 56.655 56.400 -0.012 0.000 0.926 151 E CB 0.155 29.849 29.700 -0.009 0.000 1.051 151 E HN 0.236 nan 8.360 nan 0.000 0.404 152 Q N 3.288 123.078 119.800 -0.017 0.000 2.088 152 Q HA 0.078 4.418 4.340 0.000 0.000 0.270 152 Q C -0.976 175.014 176.000 -0.017 0.000 0.854 152 Q CA -0.197 55.594 55.803 -0.019 0.000 1.104 152 Q CB 0.892 29.614 28.738 -0.027 0.000 1.251 152 Q HN 0.560 nan 8.270 nan 0.000 0.436 153 E N 1.992 122.185 120.200 -0.012 0.000 2.653 153 E HA -0.037 4.313 4.350 0.000 0.000 0.264 153 E C 0.086 176.683 176.600 -0.006 0.000 0.949 153 E CA 0.664 57.059 56.400 -0.007 0.000 0.953 153 E CB 0.349 30.048 29.700 -0.002 0.000 0.925 153 E HN 0.339 nan 8.360 nan 0.000 0.475 154 I N -1.346 119.223 120.570 -0.003 0.000 2.603 154 I HA 0.513 4.683 4.170 0.000 0.000 0.300 154 I C -0.451 175.674 176.117 0.012 0.000 1.017 154 I CA -1.033 60.268 61.300 0.001 0.000 1.098 154 I CB 2.162 40.160 38.000 -0.004 0.000 1.279 154 I HN 0.335 nan 8.210 nan 0.000 0.437 155 S N 6.353 122.063 115.700 0.015 0.000 2.707 155 S HA 0.763 5.234 4.470 0.000 0.000 0.312 155 S C -0.925 173.689 174.600 0.022 0.000 1.116 155 S CA -0.722 57.496 58.200 0.030 0.000 1.078 155 S CB 1.069 64.288 63.200 0.033 0.000 0.997 155 S HN 0.642 nan 8.310 nan 0.000 0.477 156 L N 2.712 123.950 121.223 0.024 0.000 2.381 156 L HA 0.641 4.981 4.340 0.000 0.000 0.268 156 L C -0.027 176.811 176.870 -0.054 0.000 0.997 156 L CA -0.912 53.920 54.840 -0.014 0.000 0.818 156 L CB 2.288 44.334 42.059 -0.020 0.000 1.310 156 L HN 0.663 nan 8.230 nan 0.000 0.416 157 R N 1.706 122.135 120.500 -0.118 0.000 2.310 157 R HA 0.597 4.937 4.340 0.000 0.000 0.324 157 R C -1.528 174.622 176.300 -0.249 0.000 0.955 157 R CA -0.289 55.654 56.100 -0.262 0.000 0.830 157 R CB 1.207 31.364 30.300 -0.239 0.000 1.154 157 R HN 0.695 nan 8.270 nan 0.000 0.458 158 C N 6.497 125.619 119.300 -0.297 0.000 2.382 158 C HA 0.598 5.058 4.460 0.000 0.000 0.327 158 C C -0.127 174.721 174.990 -0.237 0.000 1.250 158 C CA -0.774 58.111 59.018 -0.220 0.000 1.707 158 C CB 0.575 28.219 27.740 -0.160 0.000 2.272 158 C HN 0.854 nan 8.230 nan 0.000 0.506 159 I N 0.635 121.089 120.570 -0.192 0.000 2.533 159 I HA 0.841 5.012 4.170 0.000 0.000 0.290 159 I C -0.121 175.942 176.117 -0.091 0.000 1.056 159 I CA -0.437 60.774 61.300 -0.149 0.000 1.057 159 I CB 1.526 39.430 38.000 -0.160 0.000 1.240 159 I HN 0.622 nan 8.210 nan 0.000 0.423 160 A N 5.845 128.638 122.820 -0.044 0.000 2.293 160 A HA 0.738 5.058 4.320 0.000 0.000 0.302 160 A C -0.158 177.487 177.584 0.102 0.000 1.119 160 A CA -0.516 51.529 52.037 0.012 0.000 0.823 160 A CB 0.911 19.915 19.000 0.007 0.000 1.097 160 A HN 0.903 nan 8.150 nan 0.000 0.491 161 K N 0.020 120.563 120.400 0.239 0.000 2.158 161 K HA 0.556 4.876 4.320 0.000 0.000 0.243 161 K C -0.685 176.057 176.600 0.236 0.000 1.079 161 K CA -0.841 55.589 56.287 0.238 0.000 0.920 161 K CB 1.100 33.756 32.500 0.260 0.000 1.400 161 K HN 0.603 nan 8.250 nan 0.000 0.561 162 K N 0.155 120.488 120.400 -0.112 0.000 2.270 162 K HA 0.565 4.885 4.320 0.000 0.000 0.255 162 K C -1.192 174.750 176.600 -1.098 0.000 0.936 162 K CA -0.565 55.421 56.287 -0.503 0.000 0.809 162 K CB 1.733 33.864 32.500 -0.616 0.000 1.131 162 K HN 0.755 nan 8.250 nan 0.000 0.427 163 G N 3.189 110.962 108.800 -1.712 0.000 2.646 163 G HA2 0.477 4.438 3.960 0.000 0.000 0.291 163 G HA3 0.477 4.438 3.960 0.000 0.000 0.291 163 G C -1.248 172.932 174.900 -1.201 0.000 1.445 163 G CA -0.973 42.942 45.100 -1.974 0.000 0.814 163 G HN 0.667 nan 8.290 nan 0.000 0.495 164 I N -1.106 119.081 120.570 -0.637 0.000 2.648 164 I HA 0.719 4.889 4.170 0.000 0.000 0.304 164 I C 1.421 177.566 176.117 0.048 0.000 1.009 164 I CA -0.735 60.468 61.300 -0.162 0.000 1.114 164 I CB 1.968 39.941 38.000 -0.044 0.000 1.293 164 I HN 0.702 nan 8.210 nan 0.000 0.449 165 A N 4.132 127.057 122.820 0.176 0.000 1.909 165 A HA -0.288 4.032 4.320 0.000 0.000 0.221 165 A C 2.172 179.858 177.584 0.170 0.000 1.223 165 A CA 2.611 54.777 52.037 0.216 0.000 0.658 165 A CB -1.002 18.079 19.000 0.135 0.000 0.831 165 A HN 0.923 nan 8.150 nan 0.000 0.462 166 K N -1.175 119.280 120.400 0.091 0.000 2.127 166 K HA -0.275 4.045 4.320 0.000 0.000 0.212 166 K C 2.086 178.743 176.600 0.094 0.000 1.050 166 K CA 2.073 58.398 56.287 0.064 0.000 0.929 166 K CB -0.163 32.352 32.500 0.025 0.000 0.715 166 K HN 0.775 nan 8.250 nan 0.000 0.457 167 E N -0.560 119.718 120.200 0.130 0.000 2.299 167 E HA -0.073 4.277 4.350 0.000 0.000 0.193 167 E C -0.430 176.385 176.600 0.358 0.000 0.998 167 E CA 0.287 56.794 56.400 0.178 0.000 0.851 167 E CB 0.346 30.099 29.700 0.088 0.000 0.795 167 E HN 0.311 nan 8.360 nan 0.000 0.492 168 H N -2.969 116.283 119.070 0.303 0.000 3.003 168 H HA 0.207 4.764 4.556 0.000 0.000 0.288 168 H C -0.271 175.183 175.328 0.210 0.000 1.152 168 H CA 0.200 56.386 56.048 0.230 0.000 1.625 168 H CB 0.478 30.366 29.762 0.210 0.000 2.121 168 H HN -0.035 nan 8.280 nan 0.000 0.483 169 A N 4.493 127.356 122.820 0.071 0.000 2.285 169 A HA -0.173 4.147 4.320 0.000 0.000 0.214 169 A C 2.113 179.818 177.584 0.201 0.000 1.188 169 A CA 1.603 53.714 52.037 0.124 0.000 0.707 169 A CB -0.515 18.486 19.000 0.002 0.000 0.771 169 A HN 0.701 nan 8.150 nan 0.000 0.488 170 K N -1.147 119.476 120.400 0.372 0.000 2.209 170 K HA -0.178 4.142 4.320 0.000 0.000 0.204 170 K C 1.445 177.918 176.600 -0.212 0.000 1.048 170 K CA 1.564 57.805 56.287 -0.076 0.000 0.940 170 K CB -0.227 31.907 32.500 -0.609 0.000 0.729 170 K HN 0.676 nan 8.250 nan 0.000 0.451 171 W N 1.587 122.920 121.300 0.055 0.000 2.526 171 W HA 0.060 4.720 4.660 0.000 0.000 0.294 171 W C 1.031 177.561 176.519 0.018 0.000 1.181 171 W CA 0.229 57.584 57.345 0.016 0.000 1.373 171 W CB -0.699 28.772 29.460 0.018 0.000 1.112 171 W HN -0.070 nan 8.180 nan 0.000 0.545 172 S N 2.912 118.770 115.700 0.264 0.000 2.784 172 S HA -0.057 4.413 4.470 0.000 0.000 0.322 172 S C -1.830 172.836 174.600 0.111 0.000 1.234 172 S CA -0.623 57.670 58.200 0.156 0.000 1.064 172 S CB 0.567 63.838 63.200 0.118 0.000 0.787 172 S HN -0.038 nan 8.310 nan 0.000 0.506 173 P HA 0.214 nan 4.420 nan 0.000 0.256 173 P C -0.060 177.275 177.300 0.058 0.000 1.384 173 P CA 0.120 63.261 63.100 0.068 0.000 0.879 173 P CB 0.332 32.070 31.700 0.064 0.000 1.403 174 T N -1.557 113.034 114.554 0.062 0.000 2.815 174 T HA 0.375 4.725 4.350 0.000 0.000 0.289 174 T C 1.048 175.781 174.700 0.055 0.000 1.000 174 T CA -0.161 61.974 62.100 0.058 0.000 0.958 174 T CB 0.689 69.593 68.868 0.059 0.000 0.944 174 T HN -0.234 nan 8.240 nan 0.000 0.442 175 S N 3.612 119.343 115.700 0.052 0.000 2.406 175 S HA 0.398 4.868 4.470 0.000 0.000 0.211 175 S C 1.051 175.682 174.600 0.052 0.000 1.045 175 S CA 0.908 59.137 58.200 0.048 0.000 1.058 175 S CB -0.297 62.930 63.200 0.044 0.000 1.044 175 S HN 1.039 nan 8.310 nan 0.000 0.413 176 A N -0.073 122.781 122.820 0.057 0.000 2.733 176 A HA 0.771 5.092 4.320 0.000 0.000 0.299 176 A C -1.359 176.273 177.584 0.080 0.000 1.252 176 A CA -0.313 51.764 52.037 0.067 0.000 0.677 176 A CB 0.732 19.769 19.000 0.061 0.000 1.361 176 A HN 0.859 nan 8.150 nan 0.000 0.528 177 V N -4.662 115.314 119.914 0.103 0.000 3.012 177 V HA 0.877 4.997 4.120 0.000 0.000 0.307 177 V C -0.408 175.788 176.094 0.170 0.000 1.166 177 V CA -0.132 62.247 62.300 0.131 0.000 0.974 177 V CB 1.317 33.224 31.823 0.141 0.000 1.040 177 V HN 2.179 nan 8.190 nan 0.000 0.428 178 A N 3.512 126.423 122.820 0.151 0.000 3.297 178 A HA 0.774 5.094 4.320 0.000 0.000 0.304 178 A C -0.430 177.191 177.584 0.063 0.000 0.963 178 A CA -0.476 51.604 52.037 0.071 0.000 0.935 178 A CB -0.259 18.744 19.000 0.005 0.000 1.093 178 A HN 1.458 nan 8.150 nan 0.000 0.480 179 F N -0.804 119.152 119.950 0.009 0.000 2.370 179 F HA 0.789 5.317 4.527 0.000 0.000 0.319 179 F C 0.489 176.344 175.800 0.093 0.000 1.129 179 F CA -0.478 57.556 58.000 0.057 0.000 1.109 179 F CB 0.868 39.918 39.000 0.082 0.000 1.262 179 F HN 0.232 nan 8.300 nan 0.000 0.534 180 E N 1.060 121.385 120.200 0.208 0.000 3.850 180 E HA 0.015 4.365 4.350 0.000 0.000 0.168 180 E C -1.446 175.275 176.600 0.201 0.000 1.035 180 E CA -0.424 55.996 56.400 0.034 0.000 1.528 180 E CB 0.250 29.872 29.700 -0.130 0.000 1.154 180 E HN 0.707 nan 8.360 nan 0.000 0.383 181 Y N 0.839 121.322 120.300 0.305 0.000 2.904 181 Y HA 0.003 4.553 4.550 0.000 0.000 0.336 181 Y C 0.510 176.484 175.900 0.123 0.000 1.263 181 Y CA 0.133 58.350 58.100 0.194 0.000 1.547 181 Y CB 0.294 38.834 38.460 0.133 0.000 1.272 181 Y HN 0.165 nan 8.280 nan 0.000 0.596 182 D N 4.124 124.557 120.400 0.054 0.000 3.508 182 D HA -0.145 4.495 4.640 0.000 0.000 0.232 182 D C -2.305 173.945 176.300 -0.083 0.000 1.131 182 D CA 0.586 54.582 54.000 -0.007 0.000 1.040 182 D CB -0.172 40.605 40.800 -0.037 0.000 0.879 182 D HN 0.543 nan 8.370 nan 0.000 0.407 183 P HA 0.053 nan 4.420 nan 0.000 0.224 183 P C 1.163 178.359 177.300 -0.173 0.000 1.157 183 P CA 0.698 63.684 63.100 -0.191 0.000 0.799 183 P CB 0.066 31.568 31.700 -0.330 0.000 0.809 184 W N 0.092 121.379 121.300 -0.023 0.000 1.663 184 W HA 0.163 4.823 4.660 0.000 0.000 0.305 184 W C 0.791 177.306 176.519 -0.006 0.000 0.821 184 W CA 0.766 58.102 57.345 -0.014 0.000 1.026 184 W CB -0.790 28.679 29.460 0.016 0.000 1.297 184 W HN -0.264 nan 8.180 nan 0.000 0.535 185 N N -0.914 117.967 118.700 0.303 0.000 2.679 185 N HA 0.099 4.839 4.740 0.000 0.000 0.240 185 N C 0.186 175.750 175.510 0.090 0.000 1.537 185 N CA -0.095 53.044 53.050 0.149 0.000 0.793 185 N CB 0.160 38.727 38.487 0.133 0.000 1.391 185 N HN -0.019 nan 8.380 nan 0.000 0.524 186 K N -0.089 120.393 120.400 0.137 0.000 1.965 186 K HA -0.002 4.318 4.320 0.000 0.000 0.218 186 K C 1.070 177.707 176.600 0.061 0.000 1.048 186 K CA 1.113 57.484 56.287 0.140 0.000 0.960 186 K CB 0.019 32.610 32.500 0.151 0.000 0.732 186 K HN 0.256 nan 8.250 nan 0.000 0.444 187 L N 1.384 122.649 121.223 0.069 0.000 2.599 187 L HA -0.016 4.325 4.340 0.000 0.000 0.230 187 L C 0.008 176.761 176.870 -0.195 0.000 1.141 187 L CA 0.217 55.041 54.840 -0.027 0.000 0.877 187 L CB -0.365 41.734 42.059 0.067 0.000 1.009 187 L HN 0.329 nan 8.230 nan 0.000 0.447 188 Q N -0.557 119.154 119.800 -0.148 0.000 2.435 188 Q HA -0.281 4.059 4.340 0.000 0.000 0.312 188 Q C 0.261 176.151 176.000 -0.182 0.000 1.333 188 Q CA 0.429 56.120 55.803 -0.186 0.000 0.883 188 Q CB -1.645 26.930 28.738 -0.271 0.000 1.170 188 Q HN 0.604 nan 8.270 nan 0.000 0.443 189 H N -0.900 118.131 119.070 -0.065 0.000 2.556 189 H HA 0.117 4.673 4.556 0.000 0.000 0.273 189 H C 0.410 175.666 175.328 -0.119 0.000 1.030 189 H CA 1.205 57.235 56.048 -0.030 0.000 1.156 189 H CB 0.679 30.494 29.762 0.088 0.000 1.326 189 H HN 0.199 nan 8.280 nan 0.000 0.609 190 T N -0.084 114.389 114.554 -0.135 0.000 3.097 190 T HA 0.126 4.476 4.350 0.000 0.000 0.332 190 T C -1.764 172.732 174.700 -0.340 0.000 1.269 190 T CA -1.040 60.881 62.100 -0.298 0.000 1.076 190 T CB 1.005 69.555 68.868 -0.529 0.000 1.209 190 T HN -0.022 nan 8.240 nan 0.000 0.474 191 D N 3.636 123.864 120.400 -0.287 0.000 2.467 191 D HA 0.325 4.965 4.640 0.000 0.000 0.220 191 D C -0.484 175.683 176.300 -0.222 0.000 1.103 191 D CA 0.003 53.884 54.000 -0.199 0.000 0.886 191 D CB 0.111 40.849 40.800 -0.104 0.000 1.025 191 D HN 0.431 nan 8.370 nan 0.000 0.514 192 Y N 0.916 121.041 120.300 -0.292 0.000 2.610 192 Y HA -0.003 4.547 4.550 0.000 0.000 0.332 192 Y C 0.908 176.818 175.900 0.016 0.000 1.201 192 Y CA -0.347 57.559 58.100 -0.324 0.000 1.465 192 Y CB 0.638 38.716 38.460 -0.637 0.000 1.283 192 Y HN 0.403 nan 8.280 nan 0.000 0.563 193 W N 5.376 126.862 121.300 0.310 0.000 2.272 193 W HA 0.124 4.784 4.660 0.000 0.000 0.318 193 W C -0.317 176.361 176.519 0.265 0.000 1.255 193 W CA -1.222 56.241 57.345 0.196 0.000 1.200 193 W CB 0.482 30.092 29.460 0.250 0.000 1.170 193 W HN 0.634 nan 8.180 nan 0.000 0.549 194 F N 2.614 122.349 119.950 -0.358 0.000 2.014 194 F HA -0.336 4.191 4.527 0.000 0.000 0.299 194 F C 2.503 177.998 175.800 -0.508 0.000 1.224 194 F CA 2.732 60.464 58.000 -0.447 0.000 1.200 194 F CB -0.668 38.092 39.000 -0.401 0.000 0.948 194 F HN 0.497 nan 8.300 nan 0.000 0.520 195 E N -1.353 118.532 120.200 -0.525 0.000 2.276 195 E HA -0.012 4.338 4.350 0.000 0.000 0.193 195 E C 1.043 177.448 176.600 -0.325 0.000 0.983 195 E CA 1.059 56.974 56.400 -0.807 0.000 0.861 195 E CB -0.144 29.162 29.700 -0.656 0.000 0.817 195 E HN 0.358 nan 8.360 nan 0.000 0.485 196 N N -0.107 118.487 118.700 -0.177 0.000 2.445 196 N HA 0.077 4.818 4.740 0.000 0.000 0.204 196 N C -0.868 174.589 175.510 -0.087 0.000 1.098 196 N CA 0.333 53.304 53.050 -0.132 0.000 0.859 196 N CB 1.009 39.437 38.487 -0.099 0.000 1.249 196 N HN 0.024 nan 8.380 nan 0.000 0.462 197 D N -0.451 119.949 120.400 0.001 0.000 2.764 197 D HA 0.513 5.153 4.640 0.000 0.000 0.227 197 D C 0.314 176.713 176.300 0.165 0.000 1.347 197 D CA -0.362 53.684 54.000 0.078 0.000 0.953 197 D CB 1.698 42.513 40.800 0.024 0.000 1.476 197 D HN 0.059 nan 8.370 nan 0.000 0.585 198 A N 3.177 126.185 122.820 0.314 0.000 2.021 198 A HA -0.146 4.174 4.320 0.000 0.000 0.206 198 A C 0.683 178.341 177.584 0.124 0.000 1.210 198 A CA 1.154 53.333 52.037 0.236 0.000 0.733 198 A CB -0.571 18.555 19.000 0.210 0.000 0.839 198 A HN 0.613 nan 8.150 nan 0.000 0.495 199 D N 0.235 120.682 120.400 0.077 0.000 2.669 199 D HA 0.390 5.030 4.640 0.000 0.000 0.229 199 D C 0.542 176.883 176.300 0.067 0.000 1.092 199 D CA 1.125 55.157 54.000 0.055 0.000 1.175 199 D CB 0.102 40.958 40.800 0.093 0.000 1.133 199 D HN 0.559 nan 8.370 nan 0.000 0.471 200 A N 0.599 123.452 122.820 0.054 0.000 2.452 200 A HA -0.035 4.285 4.320 0.000 0.000 0.147 200 A C 1.647 179.222 177.584 -0.015 0.000 1.842 200 A CA -0.282 51.770 52.037 0.025 0.000 1.336 200 A CB 0.480 19.495 19.000 0.026 0.000 1.524 200 A HN 0.115 nan 8.150 nan 0.000 0.369 201 E N -0.979 119.206 120.200 -0.025 0.000 2.206 201 E HA 0.053 4.403 4.350 0.000 0.000 0.195 201 E C -0.400 176.076 176.600 -0.207 0.000 0.935 201 E CA 0.265 56.570 56.400 -0.159 0.000 0.875 201 E CB 0.011 29.552 29.700 -0.266 0.000 0.841 201 E HN 0.640 nan 8.360 nan 0.000 0.477 202 W N 3.328 124.559 121.300 -0.114 0.000 2.311 202 W HA 0.275 4.935 4.660 0.000 0.000 0.310 202 W C -1.913 174.520 176.519 -0.143 0.000 1.274 202 W CA -1.664 55.611 57.345 -0.117 0.000 1.215 202 W CB 0.120 29.472 29.460 -0.180 0.000 1.227 202 W HN -0.111 nan 8.180 nan 0.000 0.523 203 P HA 0.076 nan 4.420 nan 0.000 0.271 203 P C -0.461 176.798 177.300 -0.067 0.000 1.220 203 P CA -0.345 62.752 63.100 -0.005 0.000 0.768 203 P CB 0.565 32.260 31.700 -0.009 0.000 0.848 204 K N 1.212 121.517 120.400 -0.158 0.000 2.380 204 K HA 0.257 4.577 4.320 0.000 0.000 0.267 204 K C 0.642 177.109 176.600 -0.221 0.000 0.990 204 K CA -0.127 55.972 56.287 -0.314 0.000 0.946 204 K CB 0.181 32.471 32.500 -0.351 0.000 0.937 204 K HN 0.523 nan 8.250 nan 0.000 0.491 205 S N 0.909 116.444 115.700 -0.275 0.000 2.608 205 S HA 0.206 4.676 4.470 0.000 0.000 0.291 205 S C 0.716 175.221 174.600 -0.158 0.000 1.146 205 S CA -0.919 57.164 58.200 -0.195 0.000 1.043 205 S CB 1.689 64.754 63.200 -0.226 0.000 1.037 205 S HN 0.561 nan 8.310 nan 0.000 0.520 206 K N 1.435 121.778 120.400 -0.096 0.000 2.127 206 K HA -0.164 4.156 4.320 0.000 0.000 0.208 206 K C 0.709 177.315 176.600 0.010 0.000 1.047 206 K CA 1.850 58.125 56.287 -0.020 0.000 0.927 206 K CB -0.470 32.027 32.500 -0.006 0.000 0.716 206 K HN 0.538 nan 8.250 nan 0.000 0.450 207 N N -0.031 118.561 118.700 -0.179 0.000 2.370 207 N HA 0.053 4.793 4.740 0.000 0.000 0.198 207 N C 0.668 175.971 175.510 -0.346 0.000 1.156 207 N CA 0.189 52.987 53.050 -0.421 0.000 0.839 207 N CB 0.466 38.474 38.487 -0.799 0.000 0.989 207 N HN 0.201 nan 8.380 nan 0.000 0.468 208 A N -0.431 122.298 122.820 -0.151 0.000 2.178 208 A HA 0.051 4.371 4.320 0.000 0.000 0.211 208 A C 0.798 178.463 177.584 0.135 0.000 1.157 208 A CA 0.476 52.380 52.037 -0.221 0.000 0.780 208 A CB 0.253 18.934 19.000 -0.532 0.000 0.828 208 A HN 0.041 nan 8.150 nan 0.000 0.476 209 D N -1.302 119.295 120.400 0.329 0.000 2.434 209 D HA 0.089 4.729 4.640 0.000 0.000 0.232 209 D C -0.533 175.868 176.300 0.168 0.000 1.166 209 D CA 0.152 54.302 54.000 0.249 0.000 0.830 209 D CB -0.179 40.673 40.800 0.086 0.000 0.960 209 D HN 0.696 nan 8.370 nan 0.000 0.497 210 W N 0.969 122.350 121.300 0.135 0.000 2.300 210 W HA 0.376 5.036 4.660 0.000 0.000 0.366 210 W C 0.598 177.240 176.519 0.206 0.000 0.913 210 W CA -0.525 56.923 57.345 0.173 0.000 2.200 210 W CB 0.610 30.214 29.460 0.241 0.000 1.182 210 W HN -0.220 nan 8.180 nan 0.000 0.586 211 E N -0.584 119.847 120.200 0.385 0.000 2.094 211 E HA 0.182 4.532 4.350 0.000 0.000 0.237 211 E C -0.194 176.519 176.600 0.188 0.000 1.460 211 E CA -0.697 55.888 56.400 0.308 0.000 0.965 211 E CB 1.640 31.566 29.700 0.376 0.000 1.641 211 E HN 0.057 nan 8.360 nan 0.000 0.532 212 E N -0.152 120.100 120.200 0.086 0.000 2.957 212 E HA 0.483 4.833 4.350 0.000 0.000 0.169 212 E C -2.504 174.006 176.600 -0.151 0.000 0.757 212 E CA -1.407 54.899 56.400 -0.157 0.000 1.082 212 E CB 0.843 30.484 29.700 -0.098 0.000 1.896 212 E HN 0.100 nan 8.360 nan 0.000 0.365 213 P HA 0.426 nan 4.420 nan 0.000 0.201 213 P C -2.542 174.647 177.300 -0.184 0.000 1.874 213 P CA -1.281 61.747 63.100 -0.121 0.000 1.041 213 P CB 0.290 31.991 31.700 0.001 0.000 1.827 214 P HA 0.040 nan 4.420 nan 0.000 0.281 214 P C -0.204 176.975 177.300 -0.202 0.000 1.274 214 P CA -0.158 62.739 63.100 -0.339 0.000 0.794 214 P CB 0.222 31.592 31.700 -0.550 0.000 1.201 215 R N -0.860 119.543 120.500 -0.161 0.000 1.419 215 R HA -0.212 4.128 4.340 0.000 0.000 0.389 215 R C -0.899 175.315 176.300 -0.142 0.000 1.325 215 R CA 0.331 56.355 56.100 -0.127 0.000 1.319 215 R CB -1.635 28.596 30.300 -0.115 0.000 3.680 215 R HN 0.514 nan 8.270 nan 0.000 0.474 216 E N 1.110 121.223 120.200 -0.145 0.000 8.073 216 E HA -0.110 4.241 4.350 0.000 0.000 0.466 216 E C 0.858 177.243 176.600 -0.358 0.000 0.782 216 E CA 2.171 58.452 56.400 -0.199 0.000 1.366 216 E CB -1.343 28.254 29.700 -0.172 0.000 0.986 216 E HN 1.810 nan 8.360 nan 0.000 0.263 217 G N 1.065 109.550 108.800 -0.525 0.000 2.137 217 G HA2 -0.366 3.594 3.960 0.000 0.000 0.237 217 G HA3 -0.366 3.594 3.960 0.000 0.000 0.237 217 G C 0.730 175.482 174.900 -0.246 0.000 1.002 217 G CA 1.240 46.152 45.100 -0.313 0.000 0.702 217 G HN 0.533 nan 8.290 nan 0.000 0.515 218 E N 0.956 120.974 120.200 -0.303 0.000 2.077 218 E HA 0.063 4.413 4.350 0.000 0.000 0.193 218 E C -0.059 176.473 176.600 -0.114 0.000 0.989 218 E CA 1.576 57.868 56.400 -0.180 0.000 0.800 218 E CB -0.615 28.986 29.700 -0.164 0.000 0.746 218 E HN 0.615 nan 8.360 nan 0.000 0.452 219 P HA 0.154 nan 4.420 nan 0.000 0.289 219 P C -0.559 176.656 177.300 -0.141 0.000 1.299 219 P CA -0.390 62.593 63.100 -0.195 0.000 0.766 219 P CB 0.144 31.820 31.700 -0.040 0.000 1.226 220 F N -0.135 119.845 119.950 0.051 0.000 2.629 220 F HA -0.008 4.519 4.527 0.000 0.000 0.369 220 F C 1.585 177.429 175.800 0.074 0.000 1.125 220 F CA 0.265 58.296 58.000 0.052 0.000 1.330 220 F CB -0.315 38.722 39.000 0.063 0.000 1.071 220 F HN 0.198 nan 8.300 nan 0.000 0.595 221 N N 1.236 120.050 118.700 0.190 0.000 2.366 221 N HA 0.344 5.084 4.740 0.000 0.000 0.277 221 N C 0.176 175.750 175.510 0.106 0.000 1.275 221 N CA -0.232 52.804 53.050 -0.023 0.000 0.964 221 N CB 0.514 38.948 38.487 -0.089 0.000 1.167 221 N HN 0.509 nan 8.380 nan 0.000 0.568 222 F N -3.444 116.544 119.950 0.064 0.000 2.841 222 F HA 0.303 4.830 4.527 0.001 0.000 0.410 222 F C 1.246 177.073 175.800 0.045 0.000 0.898 222 F CA -0.363 57.665 58.000 0.047 0.000 0.967 222 F CB -0.333 38.690 39.000 0.038 0.000 1.227 222 F HN 0.304 nan 8.300 nan 0.000 0.570 223 Q N 2.175 121.850 119.800 -0.208 0.000 2.541 223 Q HA 0.074 4.415 4.340 0.000 0.000 0.215 223 Q C -0.167 175.841 176.000 0.013 0.000 0.977 223 Q CA 0.845 56.629 55.803 -0.031 0.000 0.934 223 Q CB -0.241 28.409 28.738 -0.147 0.000 0.988 223 Q HN 0.548 nan 8.270 nan 0.000 0.521 224 E N 0.821 121.031 120.200 0.017 0.000 2.229 224 E HA 0.148 4.498 4.350 0.000 0.000 0.283 224 E C -0.743 175.919 176.600 0.103 0.000 1.030 224 E CA -0.241 56.187 56.400 0.047 0.000 0.836 224 E CB 0.929 30.653 29.700 0.040 0.000 1.068 224 E HN 0.190 nan 8.360 nan 0.000 0.401 225 E N 2.924 123.180 120.200 0.094 0.000 2.227 225 E HA 0.283 4.633 4.350 0.000 0.000 0.268 225 E C -2.422 174.246 176.600 0.112 0.000 0.990 225 E CA -2.092 54.380 56.400 0.120 0.000 0.856 225 E CB 0.516 30.271 29.700 0.092 0.000 1.159 225 E HN 0.197 nan 8.360 nan 0.000 0.401 226 P HA 0.204 nan 4.420 nan 0.000 0.274 226 P C -0.970 176.251 177.300 -0.132 0.000 1.291 226 P CA 0.018 63.146 63.100 0.047 0.000 0.815 226 P CB 0.522 32.176 31.700 -0.077 0.000 0.897 227 R N 2.176 122.540 120.500 -0.227 0.000 2.888 227 R HA 0.714 5.054 4.340 0.000 0.000 0.266 227 R C -0.608 175.344 176.300 -0.579 0.000 1.020 227 R CA -1.195 54.662 56.100 -0.405 0.000 0.963 227 R CB 1.731 31.975 30.300 -0.092 0.000 1.197 227 R HN 0.258 nan 8.270 nan 0.000 0.481 228 R N 1.288 121.427 120.500 -0.602 0.000 1.688 228 R HA -0.142 4.198 4.340 0.000 0.000 0.399 228 R C -1.840 173.995 176.300 -0.774 0.000 1.219 228 R CA 0.157 55.948 56.100 -0.516 0.000 0.891 228 R CB -0.750 29.348 30.300 -0.337 0.000 2.839 228 R HN 0.479 nan 8.270 nan 0.000 0.493 229 F N 5.669 125.475 119.950 -0.241 0.000 2.493 229 F HA 0.372 4.899 4.527 0.000 0.000 0.329 229 F C -0.170 175.471 175.800 -0.266 0.000 1.126 229 F CA -0.721 57.210 58.000 -0.114 0.000 0.937 229 F CB 1.348 40.332 39.000 -0.027 0.000 1.146 229 F HN 0.180 nan 8.300 nan 0.000 0.442 230 Y N 3.969 124.318 120.300 0.082 0.000 2.751 230 Y HA 0.428 4.978 4.550 0.000 0.000 0.333 230 Y C 0.376 176.207 175.900 -0.114 0.000 1.122 230 Y CA -0.743 57.292 58.100 -0.110 0.000 1.367 230 Y CB 0.022 38.370 38.460 -0.186 0.000 1.242 230 Y HN 0.487 nan 8.280 nan 0.000 0.505 231 M N 1.493 120.977 119.600 -0.194 0.000 2.154 231 M HA 0.349 4.829 4.480 0.000 0.000 0.251 231 M C -0.586 175.520 176.300 -0.324 0.000 1.200 231 M CA -0.200 54.960 55.300 -0.234 0.000 0.967 231 M CB 0.758 33.123 32.600 -0.391 0.000 1.362 231 M HN 0.373 nan 8.290 nan 0.000 0.522 232 D N 0.392 120.690 120.400 -0.170 0.000 2.349 232 D HA 0.245 4.885 4.640 0.000 0.000 0.224 232 D C -1.846 174.489 176.300 0.057 0.000 1.323 232 D CA -0.114 53.854 54.000 -0.053 0.000 0.917 232 D CB 0.841 41.625 40.800 -0.026 0.000 1.524 232 D HN 0.209 nan 8.370 nan 0.000 0.505 233 V N 2.776 122.776 119.914 0.144 0.000 2.546 233 V HA 0.447 4.567 4.120 0.000 0.000 0.284 233 V C 0.506 176.669 176.094 0.114 0.000 1.050 233 V CA -0.264 62.125 62.300 0.148 0.000 0.981 233 V CB 1.636 33.581 31.823 0.203 0.000 0.990 233 V HN 0.464 nan 8.190 nan 0.000 0.474 234 E N 2.792 123.044 120.200 0.086 0.000 2.224 234 E HA 0.515 4.865 4.350 0.000 0.000 0.265 234 E C -0.497 176.139 176.600 0.061 0.000 0.878 234 E CA -0.415 56.026 56.400 0.068 0.000 0.759 234 E CB 1.861 31.595 29.700 0.056 0.000 1.164 234 E HN 0.817 nan 8.360 nan 0.000 0.414 235 S N 2.262 117.995 115.700 0.054 0.000 2.713 235 S HA 0.248 4.718 4.470 0.000 0.000 0.283 235 S C 1.013 175.637 174.600 0.040 0.000 1.161 235 S CA -0.660 57.569 58.200 0.047 0.000 0.999 235 S CB 1.515 64.741 63.200 0.043 0.000 1.039 235 S HN 0.339 nan 8.310 nan 0.000 0.548 236 V N 1.167 121.103 119.914 0.038 0.000 2.379 236 V HA 0.270 4.390 4.120 0.000 0.000 0.245 236 V C 2.034 178.144 176.094 0.026 0.000 1.044 236 V CA 1.683 64.002 62.300 0.031 0.000 1.036 236 V CB -1.259 30.581 31.823 0.029 0.000 0.664 236 V HN 1.377 nan 8.190 nan 0.000 0.453 237 G N -0.507 108.309 108.800 0.027 0.000 2.234 237 G HA2 -0.209 3.751 3.960 0.000 0.000 0.153 237 G HA3 -0.209 3.751 3.960 0.000 0.000 0.153 237 G C 1.022 175.935 174.900 0.022 0.000 1.013 237 G CA 0.918 46.031 45.100 0.022 0.000 0.712 237 G HN 0.598 nan 8.290 nan 0.000 0.491 238 S N -0.011 115.705 115.700 0.026 0.000 2.357 238 S HA 0.352 4.822 4.470 0.000 0.000 0.221 238 S C 1.195 175.813 174.600 0.030 0.000 1.031 238 S CA 1.155 59.372 58.200 0.027 0.000 0.982 238 S CB -0.159 63.059 63.200 0.031 0.000 0.853 238 S HN 1.637 nan 8.310 nan 0.000 0.458 239 I N -1.100 119.488 120.570 0.031 0.000 2.582 239 I HA 0.627 4.797 4.170 0.000 0.000 0.292 239 I C -3.235 172.897 176.117 0.024 0.000 1.066 239 I CA -2.956 58.361 61.300 0.028 0.000 1.053 239 I CB 1.878 39.894 38.000 0.028 0.000 1.241 239 I HN -0.158 nan 8.210 nan 0.000 0.421 240 P HA -0.016 nan 4.420 nan 0.000 0.271 240 P C -2.431 174.880 177.300 0.019 0.000 1.197 240 P CA -0.256 62.854 63.100 0.017 0.000 0.777 240 P CB -0.377 31.331 31.700 0.012 0.000 0.827 241 P HA 0.057 nan 4.420 nan 0.000 0.235 241 P C -1.056 176.255 177.300 0.018 0.000 1.720 241 P CA 0.428 63.544 63.100 0.028 0.000 1.003 241 P CB -0.969 30.751 31.700 0.034 0.000 1.968 242 N N 1.195 119.901 118.700 0.011 0.000 2.612 242 N HA -0.112 4.628 4.740 0.000 0.000 0.271 242 N C 0.427 175.925 175.510 -0.020 0.000 1.259 242 N CA 0.439 53.484 53.050 -0.009 0.000 0.678 242 N CB -1.175 37.297 38.487 -0.025 0.000 0.953 242 N HN 0.203 nan 8.380 nan 0.000 0.522 243 E N 0.143 120.334 120.200 -0.015 0.000 3.287 243 E HA -0.319 4.031 4.350 0.000 0.000 0.405 243 E C 1.647 178.244 176.600 -0.005 0.000 1.541 243 E CA 1.459 57.855 56.400 -0.006 0.000 1.405 243 E CB -1.168 28.535 29.700 0.005 0.000 1.576 243 E HN 0.474 nan 8.360 nan 0.000 0.474 244 I N 0.445 121.020 120.570 0.008 0.000 2.181 244 I HA -0.376 3.794 4.170 0.000 0.000 0.240 244 I C 2.663 178.782 176.117 0.003 0.000 1.006 244 I CA 2.977 64.286 61.300 0.014 0.000 1.284 244 I CB -0.857 37.161 38.000 0.031 0.000 0.990 244 I HN 0.479 nan 8.210 nan 0.000 0.408 245 M N 0.710 120.306 119.600 -0.007 0.000 2.059 245 M HA -0.132 4.348 4.480 0.000 0.000 0.259 245 M C 2.240 178.512 176.300 -0.048 0.000 1.072 245 M CA 1.833 57.115 55.300 -0.031 0.000 1.117 245 M CB -0.690 31.862 32.600 -0.080 0.000 1.320 245 M HN 0.067 nan 8.290 nan 0.000 0.408 246 V N 0.246 120.127 119.914 -0.056 0.000 2.250 246 V HA -0.319 3.801 4.120 0.000 0.000 0.250 246 V C 2.307 178.380 176.094 -0.035 0.000 1.060 246 V CA 2.381 64.650 62.300 -0.051 0.000 1.030 246 V CB -1.329 30.468 31.823 -0.044 0.000 0.643 246 V HN 0.657 nan 8.190 nan 0.000 0.445 247 Q N 0.682 120.469 119.800 -0.023 0.000 2.482 247 Q HA 0.069 4.409 4.340 0.000 0.000 0.209 247 Q C 1.846 177.838 176.000 -0.013 0.000 0.961 247 Q CA 1.090 56.884 55.803 -0.015 0.000 0.945 247 Q CB -0.242 28.491 28.738 -0.007 0.000 1.012 247 Q HN 0.626 nan 8.270 nan 0.000 0.515 248 G N -0.168 108.621 108.800 -0.018 0.000 2.395 248 G HA2 -0.120 3.840 3.960 0.000 0.000 0.214 248 G HA3 -0.120 3.840 3.960 0.000 0.000 0.214 248 G C 0.914 175.799 174.900 -0.024 0.000 1.177 248 G CA 0.757 45.847 45.100 -0.016 0.000 0.794 248 G HN 0.382 nan 8.290 nan 0.000 0.532 249 L N 0.141 121.344 121.223 -0.032 0.000 2.209 249 L HA 0.289 4.630 4.340 0.000 0.000 0.207 249 L C 2.684 179.534 176.870 -0.032 0.000 1.094 249 L CA 0.618 55.436 54.840 -0.037 0.000 0.790 249 L CB -0.710 41.322 42.059 -0.046 0.000 0.932 249 L HN 0.014 nan 8.230 nan 0.000 0.447 250 R N 0.683 121.166 120.500 -0.028 0.000 2.133 250 R HA -0.153 4.188 4.340 0.000 0.000 0.247 250 R C 1.176 177.465 176.300 -0.018 0.000 1.151 250 R CA 1.760 57.846 56.100 -0.023 0.000 0.971 250 R CB -0.579 29.709 30.300 -0.019 0.000 0.866 250 R HN 0.470 nan 8.270 nan 0.000 0.447 251 I N -2.387 118.174 120.570 -0.015 0.000 3.856 251 I HA 0.178 4.348 4.170 0.000 0.000 0.333 251 I C 0.878 176.983 176.117 -0.019 0.000 1.525 251 I CA 0.540 61.833 61.300 -0.012 0.000 1.173 251 I CB 0.490 38.490 38.000 0.001 0.000 1.175 251 I HN -0.002 nan 8.210 nan 0.000 0.424 252 L N -0.941 120.267 121.223 -0.026 0.000 2.694 252 L HA 0.222 4.562 4.340 0.000 0.000 0.228 252 L C 2.170 179.020 176.870 -0.033 0.000 1.048 252 L CA 0.534 55.355 54.840 -0.032 0.000 0.887 252 L CB 0.301 42.338 42.059 -0.037 0.000 1.265 252 L HN 0.231 nan 8.230 nan 0.000 0.492 253 Q N 0.375 120.156 119.800 -0.033 0.000 2.020 253 Q HA -0.260 4.080 4.340 0.000 0.000 0.202 253 Q C 1.514 177.497 176.000 -0.029 0.000 0.982 253 Q CA 1.961 57.745 55.803 -0.032 0.000 0.838 253 Q CB -0.102 28.616 28.738 -0.032 0.000 0.899 253 Q HN 0.492 nan 8.270 nan 0.000 0.423 254 E N 0.285 120.469 120.200 -0.026 0.000 2.401 254 E HA -0.135 4.215 4.350 0.000 0.000 0.199 254 E C 1.579 178.162 176.600 -0.028 0.000 1.023 254 E CA 0.476 56.861 56.400 -0.025 0.000 0.859 254 E CB 0.207 29.895 29.700 -0.021 0.000 0.780 254 E HN 0.144 nan 8.360 nan 0.000 0.523 255 K N -0.018 120.364 120.400 -0.030 0.000 2.314 255 K HA 0.051 4.371 4.320 0.000 0.000 0.198 255 K C 1.915 178.496 176.600 -0.032 0.000 1.045 255 K CA 0.272 56.539 56.287 -0.033 0.000 0.988 255 K CB 0.255 32.735 32.500 -0.034 0.000 0.783 255 K HN 0.197 nan 8.250 nan 0.000 0.484 256 L N 0.344 121.548 121.223 -0.031 0.000 2.162 256 L HA -0.001 4.340 4.340 0.000 0.000 0.205 256 L C 2.423 179.277 176.870 -0.027 0.000 1.086 256 L CA 0.746 55.569 54.840 -0.029 0.000 0.778 256 L CB -0.428 41.613 42.059 -0.029 0.000 0.928 256 L HN 0.023 nan 8.230 nan 0.000 0.446 257 A N 0.083 122.887 122.820 -0.026 0.000 1.851 257 A HA -0.197 4.123 4.320 0.000 0.000 0.216 257 A C 2.288 179.858 177.584 -0.025 0.000 1.195 257 A CA 1.975 53.998 52.037 -0.024 0.000 0.622 257 A CB -1.017 17.969 19.000 -0.023 0.000 0.831 257 A HN 0.144 nan 8.150 nan 0.000 0.444 258 V N -0.205 119.693 119.914 -0.027 0.000 2.280 258 V HA -0.365 3.755 4.120 0.000 0.000 0.258 258 V C 2.485 178.563 176.094 -0.027 0.000 1.081 258 V CA 2.476 64.759 62.300 -0.029 0.000 1.070 258 V CB -1.064 30.739 31.823 -0.034 0.000 0.666 258 V HN 0.589 nan 8.190 nan 0.000 0.450 259 L N -0.291 120.916 121.223 -0.026 0.000 1.955 259 L HA -0.147 4.193 4.340 0.000 0.000 0.213 259 L C 2.404 179.262 176.870 -0.021 0.000 1.072 259 L CA 2.079 56.905 54.840 -0.024 0.000 0.755 259 L CB -0.708 41.337 42.059 -0.024 0.000 0.888 259 L HN 0.154 nan 8.230 nan 0.000 0.432 260 V N 0.081 119.983 119.914 -0.020 0.000 2.278 260 V HA -0.379 3.741 4.120 0.000 0.000 0.251 260 V C 2.675 178.759 176.094 -0.017 0.000 1.062 260 V CA 2.363 64.653 62.300 -0.017 0.000 1.038 260 V CB -0.808 31.005 31.823 -0.017 0.000 0.646 260 V HN 0.480 nan 8.190 nan 0.000 0.447 261 R N 0.037 120.526 120.500 -0.018 0.000 2.200 261 R HA -0.144 4.197 4.340 0.000 0.000 0.234 261 R C 1.213 177.503 176.300 -0.018 0.000 1.127 261 R CA 1.419 57.509 56.100 -0.018 0.000 0.989 261 R CB -0.336 29.952 30.300 -0.019 0.000 0.869 261 R HN 0.524 nan 8.270 nan 0.000 0.459 262 D N -0.309 120.080 120.400 -0.019 0.000 2.336 262 D HA 0.101 4.741 4.640 0.000 0.000 0.228 262 D C 0.894 177.184 176.300 -0.016 0.000 1.120 262 D CA 0.485 54.474 54.000 -0.019 0.000 0.839 262 D CB 0.409 41.197 40.800 -0.021 0.000 0.932 262 D HN 0.189 nan 8.370 nan 0.000 0.509 263 L N -1.005 120.209 121.223 -0.015 0.000 3.406 263 L HA 0.169 4.510 4.340 0.000 0.000 0.309 263 L C 0.761 177.623 176.870 -0.012 0.000 1.159 263 L CA 0.141 54.973 54.840 -0.013 0.000 1.122 263 L CB 0.901 42.952 42.059 -0.013 0.000 1.633 263 L HN -0.241 nan 8.230 nan 0.000 0.607 264 D N 0.031 120.424 120.400 -0.012 0.000 2.392 264 D HA -0.052 4.588 4.640 0.000 0.000 0.206 264 D C 1.721 178.015 176.300 -0.010 0.000 1.046 264 D CA 0.467 54.460 54.000 -0.011 0.000 0.865 264 D CB 0.775 41.569 40.800 -0.011 0.000 0.969 264 D HN 0.134 nan 8.370 nan 0.000 0.509 265 E N 0.746 120.939 120.200 -0.011 0.000 2.152 265 E HA -0.042 4.308 4.350 0.000 0.000 0.192 265 E C 0.794 177.388 176.600 -0.010 0.000 0.983 265 E CA 0.626 57.020 56.400 -0.011 0.000 0.818 265 E CB 0.412 30.105 29.700 -0.013 0.000 0.758 265 E HN 0.259 nan 8.360 nan 0.000 0.467 266 E N 0.000 120.194 120.200 -0.011 0.000 2.725 266 E HA 0.000 4.350 4.350 0.000 0.000 0.291 266 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 266 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 266 E HN 0.000 nan 8.360 nan 0.000 0.440