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_O 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 -0.014 0.000 0.976 4 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 5 T N -2.531 111.963 114.554 -0.100 0.000 2.664 5 T HA 0.474 4.823 4.350 -0.000 0.000 0.232 5 T C 0.635 175.163 174.700 -0.286 0.000 0.958 5 T CA 0.408 62.477 62.100 -0.052 0.000 1.095 5 T CB 0.946 69.841 68.868 0.045 0.000 1.938 5 T HN 0.200 nan 8.240 nan 0.000 0.536 6 H N -0.805 118.291 119.070 0.044 0.000 3.049 6 H HA 0.472 5.028 4.556 -0.000 0.000 0.212 6 H C 0.128 175.502 175.328 0.077 0.000 0.894 6 H CA 0.132 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 -0.534 120.148 120.570 0.187 0.000 2.646 7 I HA 0.727 4.897 4.170 -0.000 0.000 0.299 7 I C -1.075 175.129 176.117 0.145 0.000 1.036 7 I CA -0.716 60.689 61.300 0.175 0.000 1.074 7 I CB 2.846 40.910 38.000 0.106 0.000 1.258 7 I HN -0.125 nan 8.210 nan 0.000 0.430 8 T N 6.782 121.439 114.554 0.173 0.000 3.135 8 T HA 0.347 4.697 4.350 -0.000 0.000 0.357 8 T C -0.020 174.788 174.700 0.180 0.000 1.112 8 T CA -0.394 61.797 62.100 0.151 0.000 1.290 8 T CB 0.270 69.221 68.868 0.139 0.000 1.018 8 T HN 0.628 nan 8.240 nan 0.000 0.527 9 I N 0.382 121.061 120.570 0.182 0.000 2.938 9 I HA 0.533 4.702 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 -0.276 61.146 61.300 0.202 0.000 1.388 9 I CB 0.619 38.709 38.000 0.150 0.000 1.390 9 I HN 0.339 nan 8.210 nan 0.000 0.600 10 R N 2.853 123.447 120.500 0.157 0.000 1.787 10 R HA 0.344 4.684 4.340 -0.000 0.000 0.132 10 R C -0.100 176.277 176.300 0.130 0.000 2.093 10 R CA -0.080 56.114 56.100 0.156 0.000 1.747 10 R CB -0.444 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 0.602 119.370 118.700 0.114 0.000 2.492 11 N HA 0.378 5.117 4.740 -0.000 0.000 0.289 11 N C -0.732 174.833 175.510 0.091 0.000 1.133 11 N CA -0.399 52.707 53.050 0.094 0.000 0.961 11 N CB 1.074 39.611 38.487 0.082 0.000 1.186 11 N HN 0.168 nan 8.380 nan 0.000 0.493 12 I N -2.608 118.007 120.570 0.074 0.000 3.145 12 I HA 0.796 4.966 4.170 -0.000 0.000 0.313 12 I C 0.453 176.602 176.117 0.054 0.000 1.122 12 I CA -0.919 60.422 61.300 0.068 0.000 0.987 12 I CB 1.562 39.597 38.000 0.058 0.000 1.236 12 I HN 0.568 nan 8.210 nan 0.000 0.453 13 S N 1.109 116.838 115.700 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 58.152 58.200 0.038 0.000 1.225 13 S CB 0.593 63.816 63.200 0.037 0.000 1.467 13 S HN 0.709 nan 8.310 nan 0.000 0.735 14 K N 0.246 120.663 120.400 0.028 0.000 2.373 14 K HA 0.519 4.838 4.320 -0.000 0.000 0.200 14 K C 0.531 177.146 176.600 0.026 0.000 1.054 14 K CA 0.230 56.531 56.287 0.023 0.000 1.065 14 K CB -0.155 32.355 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 -0.944 174.593 175.510 0.044 0.000 1.266 15 N CA 0.314 53.384 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 0.297 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 0.639 5.108 4.470 -0.000 0.000 0.270 16 S C -1.000 173.651 174.600 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 1.983 121.971 119.914 0.124 0.000 2.454 17 V HA 0.370 4.490 4.120 -0.000 0.000 0.267 17 V C -0.921 175.345 176.094 0.286 0.000 0.993 17 V CA -0.471 61.932 62.300 0.171 0.000 0.836 17 V CB 0.755 32.674 31.823 0.160 0.000 1.055 17 V HN 1.003 nan 8.190 nan 0.000 0.452 18 D N 4.454 124.973 120.400 0.198 0.000 2.348 18 D HA 0.527 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 0.358 54.448 54.000 0.151 0.000 0.876 18 D CB 0.576 41.414 40.800 0.064 0.000 1.160 18 D HN 0.380 nan 8.370 nan 0.000 0.459 19 F N 0.919 120.880 119.950 0.018 0.000 2.985 19 F HA 0.678 5.205 4.527 -0.000 0.000 0.322 19 F C -1.866 173.929 175.800 -0.008 0.000 1.187 19 F CA -1.142 56.863 58.000 0.008 0.000 0.910 19 F CB 0.922 39.935 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 61.530 62.300 -0.073 0.000 0.882 20 V CB 1.480 33.194 31.823 -0.183 0.000 1.002 20 V HN 0.818 nan 8.190 nan 0.000 0.424 21 L N 3.066 124.357 121.223 0.115 0.000 2.436 21 L HA 0.469 4.809 4.340 -0.000 0.000 0.265 21 L C 1.043 177.990 176.870 0.129 0.000 1.168 21 L CA 0.388 55.356 54.840 0.214 0.000 0.815 21 L CB 1.686 43.913 42.059 0.279 0.000 1.109 21 L HN 0.867 nan 8.230 nan 0.000 0.462 22 T N -0.393 114.240 114.554 0.132 0.000 2.995 22 T HA 0.064 4.414 4.350 -0.000 0.000 0.170 22 T C 0.172 174.893 174.700 0.036 0.000 0.844 22 T CA -0.309 61.810 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 0.379 nan 8.240 nan 0.000 0.384 23 N N 2.612 121.275 118.700 -0.062 0.000 2.466 23 N HA 0.364 5.104 4.740 -0.000 0.000 0.263 23 N C -0.781 174.803 175.510 0.124 0.000 1.178 23 N CA 0.390 53.416 53.050 -0.039 0.000 0.983 23 N CB -0.112 38.248 38.487 -0.212 0.000 1.331 23 N HN 0.540 nan 8.380 nan 0.000 0.500 24 T N 0.060 114.714 114.554 0.168 0.000 2.722 24 T HA 0.421 4.771 4.350 -0.000 0.000 0.314 24 T C -1.204 173.632 174.700 0.227 0.000 1.675 24 T CA -0.651 61.555 62.100 0.177 0.000 1.003 24 T CB -0.100 68.862 68.868 0.156 0.000 1.602 24 T HN 0.299 nan 8.240 nan 0.000 0.496 25 S N 2.277 118.042 115.700 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 1.220 64.438 63.200 0.030 0.000 1.053 25 S HN 0.809 nan 8.310 nan 0.000 0.539 26 L N 1.389 122.614 121.223 0.003 0.000 1.970 26 L HA -0.105 4.234 4.340 -0.000 0.000 0.212 26 L C 2.544 179.210 176.870 -0.339 0.000 1.071 26 L CA 2.837 57.547 54.840 -0.217 0.000 0.751 26 L CB -2.018 39.960 42.059 -0.136 0.000 0.889 26 L HN 0.981 nan 8.230 nan 0.000 0.432 27 A N 0.180 122.882 122.820 -0.197 0.000 1.883 27 A HA -0.311 4.009 4.320 -0.000 0.000 0.222 27 A C 2.287 179.734 177.584 -0.228 0.000 1.339 27 A CA 3.478 55.409 52.037 -0.177 0.000 0.692 27 A CB -1.440 17.495 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 -0.309 3.810 4.120 -0.000 0.000 0.252 28 V C 2.978 178.902 176.094 -0.283 0.000 1.068 28 V CA 2.355 64.536 62.300 -0.198 0.000 1.061 28 V CB -1.721 30.014 31.823 -0.146 0.000 0.656 28 V HN 0.759 nan 8.190 nan 0.000 0.455 29 A N 0.721 123.253 122.820 -0.482 0.000 1.842 29 A HA -0.342 3.977 4.320 -0.000 0.000 0.217 29 A C 2.203 179.513 177.584 -0.457 0.000 1.206 29 A CA 2.489 54.153 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 0.109 118.534 118.700 -0.460 0.000 2.069 30 N HA -0.118 4.622 4.740 -0.000 0.000 0.191 30 N C 1.816 177.165 175.510 -0.268 0.000 1.031 30 N CA 1.874 54.687 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 0.150 115.720 115.700 -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 0.298 58.409 58.200 -0.148 0.000 0.957 31 S CB -0.054 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 2.022 178.833 176.870 -0.098 0.000 1.078 32 L CA 1.312 56.087 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 -0.241 120.161 120.500 -0.162 0.000 2.112 33 R HA -0.220 4.120 4.340 -0.000 0.000 0.242 33 R C 2.291 178.538 176.300 -0.088 0.000 1.137 33 R CA 2.187 58.197 56.100 -0.151 0.000 0.944 33 R CB -0.659 29.455 30.300 -0.310 0.000 0.857 33 R HN 0.405 nan 8.270 nan 0.000 0.435 34 R N 0.400 120.839 120.500 -0.102 0.000 2.070 34 R HA -0.107 4.233 4.340 -0.000 0.000 0.233 34 R C 2.466 178.745 176.300 -0.035 0.000 1.137 34 R CA 1.685 57.749 56.100 -0.060 0.000 0.945 34 R CB -0.864 29.396 30.300 -0.067 0.000 0.845 34 R HN 0.077 nan 8.270 nan 0.000 0.430 35 V N 1.074 120.963 119.914 -0.042 0.000 2.278 35 V HA -0.257 3.862 4.120 -0.000 0.000 0.251 35 V C 2.396 178.486 176.094 -0.006 0.000 1.062 35 V CA 1.918 64.203 62.300 -0.025 0.000 1.038 35 V CB -0.441 31.362 31.823 -0.032 0.000 0.646 35 V HN 0.175 nan 8.190 nan 0.000 0.447 36 V N -0.576 119.337 119.914 -0.003 0.000 2.759 36 V HA -0.125 3.995 4.120 -0.000 0.000 0.256 36 V C 1.898 178.010 176.094 0.029 0.000 1.080 36 V CA 1.434 63.744 62.300 0.018 0.000 1.101 36 V CB -0.307 31.534 31.823 0.029 0.000 0.698 36 V HN 0.482 nan 8.190 nan 0.000 0.477 37 L N -1.352 119.885 121.223 0.023 0.000 2.567 37 L HA 0.268 4.608 4.340 -0.000 0.000 0.225 37 L C 1.661 178.558 176.870 0.044 0.000 1.119 37 L CA 0.754 55.616 54.840 0.037 0.000 0.871 37 L CB -0.210 41.868 42.059 0.031 0.000 1.036 37 L HN 0.383 nan 8.230 nan 0.000 0.459 38 A N -0.063 122.779 122.820 0.036 0.000 1.795 38 A HA 0.180 4.500 4.320 -0.000 0.000 0.182 38 A C 0.539 178.147 177.584 0.040 0.000 2.073 38 A CA -0.276 51.786 52.037 0.041 0.000 1.402 38 A CB 0.127 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 1.644 121.857 120.200 0.021 0.000 2.148 39 E HA 0.275 4.625 4.350 -0.000 0.000 0.308 39 E C -0.972 175.641 176.600 0.021 0.000 1.278 39 E CA 0.063 56.473 56.400 0.017 0.000 1.368 39 E CB -0.670 29.032 29.700 0.003 0.000 1.229 39 E HN 0.545 nan 8.360 nan 0.000 0.494 40 I N -1.593 118.994 120.570 0.028 0.000 2.595 40 I HA 0.357 4.526 4.170 -0.000 0.000 0.275 40 I C -2.621 173.504 176.117 0.013 0.000 1.092 40 I CA -2.874 58.440 61.300 0.023 0.000 1.145 40 I CB 0.518 38.536 38.000 0.030 0.000 1.276 40 I HN -0.159 nan 8.210 nan 0.000 0.497 41 P HA -0.133 nan 4.420 nan 0.000 0.264 41 P C -0.022 177.249 177.300 -0.049 0.000 1.139 41 P CA 1.019 64.055 63.100 -0.106 0.000 0.754 41 P CB 0.456 32.084 31.700 -0.120 0.000 0.737 42 T N 1.380 115.916 114.554 -0.030 0.000 2.802 42 T HA 0.442 4.791 4.350 -0.000 0.000 0.311 42 T C -1.144 173.702 174.700 0.244 0.000 1.405 42 T CA -0.590 61.577 62.100 0.112 0.000 1.016 42 T CB 0.849 69.843 68.868 0.210 0.000 1.352 42 T HN -0.014 nan 8.240 nan 0.000 0.498 43 V N 1.955 121.994 119.914 0.208 0.000 2.617 43 V HA 0.957 5.077 4.120 -0.000 0.000 0.298 43 V C 0.407 176.596 176.094 0.158 0.000 1.048 43 V CA -0.361 62.082 62.300 0.237 0.000 0.964 43 V CB 0.807 32.687 31.823 0.094 0.000 1.004 43 V HN 1.242 nan 8.190 nan 0.000 0.466 44 A N 3.997 126.837 122.820 0.034 0.000 2.597 44 A HA 0.726 5.046 4.320 -0.000 0.000 0.292 44 A C -0.948 176.424 177.584 -0.352 0.000 1.057 44 A CA -0.661 51.157 52.037 -0.364 0.000 0.674 44 A CB 1.243 19.668 19.000 -0.958 0.000 1.278 44 A HN 1.197 nan 8.150 nan 0.000 0.416 45 I N -1.347 119.024 120.570 -0.332 0.000 2.396 45 I HA 0.785 4.955 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 0.103 61.266 61.300 -0.229 0.000 1.310 45 I CB 1.591 39.486 38.000 -0.174 0.000 1.404 45 I HN 0.516 nan 8.210 nan 0.000 0.496 46 D N 5.687 125.990 120.400 -0.162 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 53.892 54.000 -0.121 0.000 0.789 46 D CB 0.444 41.272 40.800 0.047 0.000 1.171 46 D HN 0.639 nan 8.370 nan 0.000 0.447 47 L N 0.684 121.832 121.223 -0.126 0.000 3.055 47 L HA 0.285 4.625 4.340 -0.000 0.000 0.261 47 L C -1.671 175.111 176.870 -0.148 0.000 0.939 47 L CA -0.669 54.086 54.840 -0.142 0.000 1.091 47 L CB 1.340 43.269 42.059 -0.217 0.000 1.690 47 L HN -0.088 nan 8.230 nan 0.000 0.520 48 V N 0.386 120.231 119.914 -0.116 0.000 2.604 48 V HA 0.684 4.804 4.120 -0.000 0.000 0.305 48 V C -0.526 175.515 176.094 -0.088 0.000 1.043 48 V CA -0.537 61.700 62.300 -0.106 0.000 0.888 48 V CB 1.928 33.705 31.823 -0.077 0.000 0.995 48 V HN 0.749 nan 8.190 nan 0.000 0.429 49 E N 4.365 124.509 120.200 -0.093 0.000 2.151 49 E HA 0.601 4.951 4.350 -0.000 0.000 0.275 49 E C -0.801 175.771 176.600 -0.046 0.000 0.936 49 E CA -0.726 55.634 56.400 -0.067 0.000 0.777 49 E CB 2.294 31.949 29.700 -0.075 0.000 1.108 49 E HN 0.862 nan 8.360 nan 0.000 0.401 50 I N 0.459 121.013 120.570 -0.028 0.000 2.385 50 I HA 0.374 4.543 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 -0.252 61.039 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 -0.330 175.182 175.510 0.004 0.000 1.035 51 N CA 0.587 53.640 53.050 0.004 0.000 1.194 51 N CB 0.010 38.504 38.487 0.012 0.000 1.542 51 N HN 0.503 nan 8.380 nan 0.000 0.628 52 V N 1.716 121.633 119.914 0.005 0.000 2.483 52 V HA 0.486 4.606 4.120 -0.000 0.000 0.295 52 V C -0.547 175.547 176.094 0.001 0.000 1.035 52 V CA -0.811 61.491 62.300 0.003 0.000 0.896 52 V CB 1.263 33.088 31.823 0.003 0.000 0.986 52 V HN 0.400 nan 8.190 nan 0.000 0.447 53 N N 1.838 120.537 118.700 -0.002 0.000 2.594 53 N HA 0.215 4.955 4.740 -0.000 0.000 0.280 53 N C -0.360 175.144 175.510 -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 0.973 115.518 114.554 -0.014 0.000 3.215 54 T HA 0.199 4.549 4.350 -0.000 0.000 0.271 54 T C 0.553 175.238 174.700 -0.025 0.000 1.012 54 T CA 0.140 62.229 62.100 -0.017 0.000 0.899 54 T CB -0.406 68.453 68.868 -0.014 0.000 1.089 54 T HN 0.583 nan 8.240 nan 0.000 0.552 55 S N -0.523 115.158 115.700 -0.031 0.000 2.549 55 S HA 0.315 4.785 4.470 -0.000 0.000 0.260 55 S C 1.432 175.997 174.600 -0.057 0.000 1.217 55 S CA -0.276 57.897 58.200 -0.045 0.000 1.001 55 S CB 0.472 63.642 63.200 -0.050 0.000 1.059 55 S HN 0.026 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 0.621 176.623 176.094 -0.152 0.000 1.086 56 V CA 0.456 62.694 62.300 -0.103 0.000 1.097 56 V CB -0.579 31.178 31.823 -0.109 0.000 0.762 56 V HN 0.630 nan 8.190 nan 0.000 0.470 57 M N 1.851 121.338 119.600 -0.189 0.000 2.246 57 M HA 0.266 4.745 4.480 -0.000 0.000 0.350 57 M C -2.306 173.939 176.300 -0.091 0.000 1.406 57 M CA -2.495 52.649 55.300 -0.261 0.000 1.089 57 M CB -0.179 32.265 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 0.578 32.335 31.700 0.095 0.000 1.011 59 D N 0.393 120.829 120.400 0.060 0.000 2.092 59 D HA -0.186 4.454 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 1.576 55.609 54.000 0.055 0.000 0.828 59 D CB -0.702 40.116 40.800 0.030 0.000 0.963 59 D HN 0.545 nan 8.370 nan 0.000 0.450 60 E N -0.222 120.029 120.200 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 0.752 57.200 56.400 0.080 0.000 0.810 60 E CB -0.363 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 0.862 120.817 119.950 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 0.419 58.426 58.000 0.013 0.000 1.409 61 F CB 0.227 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 -0.365 121.045 121.223 0.311 0.000 2.072 62 L HA -0.147 4.193 4.340 -0.000 0.000 0.205 62 L C 2.826 179.760 176.870 0.106 0.000 1.079 62 L CA 1.006 55.961 54.840 0.191 0.000 0.752 62 L CB -1.088 41.029 42.059 0.097 0.000 0.906 62 L HN 0.185 nan 8.230 nan 0.000 0.436 63 A N -0.105 122.758 122.820 0.071 0.000 1.873 63 A HA -0.344 3.976 4.320 -0.000 0.000 0.218 63 A C 2.103 179.680 177.584 -0.011 0.000 1.193 63 A CA 2.261 54.304 52.037 0.009 0.000 0.629 63 A CB -1.084 17.918 19.000 0.004 0.000 0.826 63 A HN 0.573 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 4.524 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 29.676 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 0.108 4.448 4.340 -0.000 0.000 0.214 65 R C 2.107 178.401 176.300 -0.009 0.000 1.091 65 R CA 0.603 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 0.319 nan 8.270 nan 0.000 0.450 66 L N 0.025 121.237 121.223 -0.018 0.000 2.265 66 L HA -0.054 4.286 4.340 -0.000 0.000 0.215 66 L C 2.224 179.018 176.870 -0.126 0.000 1.117 66 L CA 1.122 55.930 54.840 -0.052 0.000 0.782 66 L CB -0.528 41.504 42.059 -0.045 0.000 0.914 66 L HN 0.440 nan 8.230 nan 0.000 0.441 67 G N 0.056 108.739 108.800 -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 -0.277 0.000 2.435 68 M HA 0.033 4.513 4.480 -0.000 0.000 0.262 68 M C 1.163 177.381 176.300 -0.135 0.000 1.065 68 M CA 0.146 55.319 55.300 -0.212 0.000 1.076 68 M CB -0.356 32.151 32.600 -0.155 0.000 1.403 68 M HN 0.288 nan 8.290 nan 0.000 0.454 69 I N 2.212 122.718 120.570 -0.107 0.000 2.664 69 I HA 0.125 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 -2.196 59.069 61.300 -0.059 0.000 1.402 69 I CB 0.001 37.985 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 -1.224 176.066 177.300 -0.017 0.000 1.208 70 P CA 0.037 63.118 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 0.609 121.827 121.223 -0.007 0.000 2.327 71 L HA 0.470 4.810 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 0.944 43.003 42.059 0.001 0.000 1.386 71 L HN 0.207 nan 8.230 nan 0.000 0.417 72 D N -0.618 119.810 120.400 0.045 0.000 2.414 72 D HA 0.320 4.959 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 0.609 54.638 54.000 0.049 0.000 0.885 72 D CB 1.109 41.952 40.800 0.073 0.000 1.198 72 D HN 0.531 nan 8.370 nan 0.000 0.437 73 S N 0.963 116.684 115.700 0.035 0.000 3.084 73 S HA 0.082 4.551 4.470 -0.000 0.000 0.262 73 S C 1.017 175.629 174.600 0.020 0.000 1.081 73 S CA 0.453 58.669 58.200 0.027 0.000 0.855 73 S CB -0.374 62.846 63.200 0.032 0.000 0.857 73 S HN 0.772 nan 8.310 nan 0.000 0.449 74 S N 3.422 119.134 115.700 0.021 0.000 4.150 74 S HA -0.408 4.062 4.470 -0.000 0.000 0.551 74 S C 1.062 175.667 174.600 0.008 0.000 1.874 74 S CA 1.694 59.904 58.200 0.015 0.000 4.241 74 S CB -1.722 61.489 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 0.203 4.943 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 1.653 54.704 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 -1.270 119.295 120.570 -0.008 0.000 4.687 76 I HA -0.398 3.771 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 1.974 63.261 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 3.175 123.563 120.400 -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 0.791 54.785 54.000 -0.009 0.000 1.024 77 D CB -0.216 40.583 40.800 -0.002 0.000 1.123 77 D HN 0.457 nan 8.370 nan 0.000 0.470 78 E N 0.870 121.068 120.200 -0.004 0.000 2.829 78 E HA 0.146 4.496 4.350 -0.000 0.000 0.369 78 E C -2.783 173.816 176.600 -0.001 0.000 1.097 78 E CA -1.309 55.090 56.400 -0.001 0.000 0.822 78 E CB 0.963 30.662 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 0.534 32.237 31.700 0.004 0.000 1.074 80 P HA 0.110 nan 4.420 nan 0.000 0.213 80 P C -1.921 175.381 177.300 0.004 0.000 1.169 80 P CA 1.468 64.571 63.100 0.004 0.000 0.885 80 P CB -1.549 30.154 31.700 0.004 0.000 0.779 81 P HA 0.033 nan 4.420 nan 0.000 0.286 81 P C 0.193 177.496 177.300 0.004 0.000 1.293 81 P CA -0.066 63.037 63.100 0.005 0.000 0.770 81 P CB 0.164 31.868 31.700 0.007 0.000 1.206 82 V N -1.628 118.290 119.914 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 1.938 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 0.059 108.857 108.800 -0.002 0.000 2.050 83 G HA2 0.498 4.458 3.960 -0.000 0.000 0.274 83 G HA3 0.498 4.458 3.960 -0.000 0.000 0.274 83 G C -1.175 173.717 174.900 -0.013 0.000 1.733 83 G CA -0.324 44.770 45.100 -0.011 0.000 0.905 83 G HN 1.143 nan 8.290 nan 0.000 0.728 84 L N 0.476 121.684 121.223 -0.026 0.000 2.341 84 L HA 0.884 5.224 4.340 -0.000 0.000 0.278 84 L C 0.340 177.180 176.870 -0.049 0.000 1.005 84 L CA -1.024 53.802 54.840 -0.024 0.000 0.818 84 L CB 1.890 43.939 42.059 -0.016 0.000 1.259 84 L HN 0.758 nan 8.230 nan 0.000 0.418 85 E N 2.266 122.458 120.200 -0.013 0.000 2.390 85 E HA 0.168 4.518 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 55.678 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 1.252 121.516 120.300 -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 1.352 59.406 58.100 -0.078 0.000 1.578 86 Y CB 0.114 38.514 38.460 -0.099 0.000 1.198 86 Y HN 0.739 nan 8.280 nan 0.000 0.615 87 T N 2.495 117.099 114.554 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 0.530 121.053 120.500 0.039 0.000 2.075 88 R HA 0.143 4.483 4.340 -0.000 0.000 0.220 88 R C 0.299 176.580 176.300 -0.033 0.000 1.118 88 R CA 0.817 56.909 56.100 -0.014 0.000 0.986 88 R CB 0.145 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 0.391 119.084 118.700 -0.013 0.000 2.920 89 N HA 0.087 4.827 4.740 -0.000 0.000 0.310 89 N C -1.177 174.327 175.510 -0.010 0.000 1.384 89 N CA -0.097 52.937 53.050 -0.028 0.000 1.083 89 N CB 0.368 38.826 38.487 -0.048 0.000 1.389 89 N HN 0.155 nan 8.380 nan 0.000 0.521 90 c N -0.065 118.523 118.600 -0.019 0.000 2.366 90 c HA 0.307 4.877 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 -0.588 55.733 56.329 -0.014 0.000 2.050 90 c CB 0.587 43.087 42.510 -0.018 0.000 2.359 90 c HN 0.476 nan 8.230 nan 0.000 0.527 91 D N 1.561 121.953 120.400 -0.014 0.000 2.371 91 D HA 0.061 4.701 4.640 -0.000 0.000 0.221 91 D C 0.757 177.048 176.300 -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 0.324 119.612 119.300 -0.020 0.000 2.451 92 C HA 0.475 4.935 4.460 -0.000 0.000 0.391 92 C C 0.149 175.116 174.990 -0.038 0.000 1.286 92 C CA -0.961 58.045 59.018 -0.020 0.000 1.935 92 C CB 1.488 29.223 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 0.428 5.068 4.640 -0.000 0.000 0.247 93 D C 0.375 176.631 176.300 -0.073 0.000 1.027 93 D CA -0.117 53.853 54.000 -0.051 0.000 0.861 93 D CB 1.214 41.997 40.800 -0.028 0.000 1.202 93 D HN 0.703 nan 8.370 nan 0.000 0.453 94 Q N 0.383 120.102 119.800 -0.135 0.000 2.075 94 Q HA -0.304 4.035 4.340 -0.000 0.000 0.379 94 Q C -0.906 174.825 176.000 -0.450 0.000 0.742 94 Q CA 1.743 57.414 55.803 -0.220 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 -0.795 119.508 120.300 0.005 0.000 2.373 95 Y HA 0.603 5.153 4.550 -0.000 0.000 0.336 95 Y C -0.661 175.240 175.900 0.002 0.000 0.979 95 Y CA -0.867 57.236 58.100 0.004 0.000 1.080 95 Y CB 2.119 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 0.132 0.000 2.783 96 C HA 0.273 4.733 4.460 -0.000 0.000 0.312 96 C C -1.561 173.469 174.990 0.067 0.000 1.182 96 C CA -1.543 57.523 59.018 0.079 0.000 1.432 96 C CB 2.604 30.370 27.740 0.043 0.000 1.933 96 C HN 0.602 nan 8.230 nan 0.000 0.473 97 P HA -0.131 nan 4.420 nan 0.000 0.224 97 P C 1.001 178.320 177.300 0.031 0.000 1.142 97 P CA 1.315 64.439 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 -1.857 118.561 120.400 0.030 0.000 2.432 98 K HA 0.042 4.362 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 0.623 56.923 56.287 0.021 0.000 0.986 98 K CB -0.026 32.483 32.500 0.016 0.000 0.782 98 K HN 0.210 nan 8.250 nan 0.000 0.485 99 c N 0.707 119.325 118.600 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 -0.588 41.935 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 0.033 0.000 0.978 100 S CA -0.413 57.825 58.200 0.063 0.000 0.864 100 S CB 0.424 63.699 63.200 0.125 0.000 1.095 100 S HN 0.467 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 -0.181 62.114 62.300 -0.008 0.000 0.915 101 V CB 1.040 32.856 31.823 -0.013 0.000 0.988 101 V HN 1.024 nan 8.190 nan 0.000 0.466 102 E N 5.694 125.869 120.200 -0.043 0.000 2.354 102 E HA 0.459 4.809 4.350 -0.000 0.000 0.269 102 E C -1.198 175.327 176.600 -0.127 0.000 1.036 102 E CA -0.319 56.010 56.400 -0.119 0.000 0.876 102 E CB 0.894 30.536 29.700 -0.097 0.000 1.009 102 E HN 0.711 nan 8.360 nan 0.000 0.416 103 L N 4.006 125.070 121.223 -0.264 0.000 2.388 103 L HA 0.543 4.883 4.340 -0.000 0.000 0.264 103 L C -1.020 175.628 176.870 -0.370 0.000 0.998 103 L CA -0.896 53.842 54.840 -0.170 0.000 0.817 103 L CB 1.366 43.364 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 0.691 5.218 4.527 -0.000 0.000 0.324 104 F C -0.414 175.379 175.800 -0.012 0.000 1.058 104 F CA -0.680 57.309 58.000 -0.018 0.000 0.944 104 F CB 2.125 41.117 39.000 -0.014 0.000 1.245 104 F HN 0.171 nan 8.300 nan 0.000 0.477 105 L N 3.010 124.345 121.223 0.186 0.000 2.617 105 L HA 0.472 4.812 4.340 -0.000 0.000 0.259 105 L C -1.501 175.423 176.870 0.090 0.000 0.995 105 L CA -0.260 54.642 54.840 0.102 0.000 0.899 105 L CB 0.588 42.675 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 -0.459 175.069 175.510 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 40.235 38.487 0.047 0.000 1.184 106 N HN 0.556 nan 8.380 nan 0.000 0.497 107 A N 1.464 124.297 122.820 0.021 0.000 2.274 107 A HA 0.603 4.923 4.320 -0.000 0.000 0.309 107 A C 0.403 177.987 177.584 0.001 0.000 1.226 107 A CA -0.254 51.788 52.037 0.008 0.000 0.853 107 A CB 1.180 20.180 19.000 0.000 0.000 1.146 107 A HN 0.362 nan 8.150 nan 0.000 0.518 108 K N 0.443 120.842 120.400 -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 0.553 nan 8.250 nan 0.000 0.631 109 C N 0.479 119.773 119.300 -0.009 0.000 2.607 109 C HA 0.357 4.817 4.460 -0.000 0.000 0.350 109 C C 0.734 175.720 174.990 -0.008 0.000 1.101 109 C CA -0.286 58.726 59.018 -0.011 0.000 1.282 109 C CB 0.956 28.687 27.740 -0.014 0.000 1.825 109 C HN 0.895 nan 8.230 nan 0.000 0.460 110 T N 2.450 117.000 114.554 -0.006 0.000 3.040 110 T HA 0.352 4.702 4.350 -0.000 0.000 0.266 110 T C 0.752 175.449 174.700 -0.004 0.000 1.005 110 T CA 0.882 62.979 62.100 -0.004 0.000 0.906 110 T CB -0.108 68.759 68.868 -0.002 0.000 1.082 110 T HN 0.924 nan 8.240 nan 0.000 0.531 111 G N -0.307 108.489 108.800 -0.006 0.000 2.753 111 G HA2 0.572 4.532 3.960 -0.000 0.000 0.285 111 G HA3 0.572 4.532 3.960 -0.000 0.000 0.285 111 G C -0.048 174.847 174.900 -0.008 0.000 1.344 111 G CA -0.346 44.751 45.100 -0.006 0.000 1.050 111 G HN 0.327 nan 8.290 nan 0.000 0.532 112 E N -1.312 118.884 120.200 -0.007 0.000 2.568 112 E HA 0.133 4.482 4.350 -0.000 0.000 0.220 112 E C 1.918 178.512 176.600 -0.010 0.000 0.869 112 E CA 0.309 56.704 56.400 -0.009 0.000 1.268 112 E CB 0.979 30.675 29.700 -0.007 0.000 1.252 112 E HN 0.499 nan 8.360 nan 0.000 0.606 113 G N 1.121 109.916 108.800 -0.008 0.000 2.707 113 G HA2 -0.080 3.879 3.960 -0.000 0.000 0.204 113 G HA3 -0.080 3.879 3.960 -0.000 0.000 0.204 113 G C 0.461 175.353 174.900 -0.014 0.000 1.435 113 G CA 1.256 46.351 45.100 -0.009 0.000 0.890 113 G HN 0.156 nan 8.290 nan 0.000 0.552 114 T N -0.606 113.938 114.554 -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 61.392 62.100 -0.024 0.000 1.076 114 T CB 1.115 69.968 68.868 -0.025 0.000 1.209 114 T HN 0.091 nan 8.240 nan 0.000 0.474 115 M N 2.881 122.456 119.600 -0.043 0.000 2.444 115 M HA 0.519 4.998 4.480 -0.000 0.000 0.319 115 M C -0.020 176.221 176.300 -0.098 0.000 1.183 115 M CA -0.570 54.696 55.300 -0.057 0.000 1.032 115 M CB 1.336 33.905 32.600 -0.053 0.000 1.569 115 M HN 0.790 nan 8.290 nan 0.000 0.468 116 E N 2.708 122.822 120.200 -0.144 0.000 2.768 116 E HA 0.302 4.652 4.350 -0.000 0.000 0.290 116 E C -1.154 175.167 176.600 -0.465 0.000 1.100 116 E CA -0.228 55.994 56.400 -0.296 0.000 0.768 116 E CB 0.914 30.439 29.700 -0.292 0.000 1.501 116 E HN 0.708 nan 8.360 nan 0.000 0.384 117 I N 1.795 122.165 120.570 -0.334 0.000 2.379 117 I HA 0.350 4.520 4.170 -0.000 0.000 0.290 117 I C -0.999 174.947 176.117 -0.285 0.000 1.063 117 I CA -0.226 60.933 61.300 -0.234 0.000 1.351 117 I CB 0.159 38.100 38.000 -0.099 0.000 1.410 117 I HN 0.318 nan 8.210 nan 0.000 0.505 118 Y N 4.570 124.877 120.300 0.012 0.000 2.612 118 Y HA 0.566 5.116 4.550 -0.000 0.000 0.334 118 Y C 1.635 177.545 175.900 0.016 0.000 1.227 118 Y CA -0.480 57.628 58.100 0.013 0.000 1.356 118 Y CB 0.930 39.397 38.460 0.013 0.000 1.534 118 Y HN 0.637 nan 8.280 nan 0.000 0.576 119 A N 0.165 123.118 122.820 0.222 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 0.779 52.888 52.037 0.120 0.000 0.725 119 A CB -0.530 18.524 19.000 0.089 0.000 0.784 119 A HN 0.633 nan 8.150 nan 0.000 0.472 120 R N 0.480 121.057 120.500 0.129 0.000 2.090 120 R HA -0.116 4.224 4.340 -0.000 0.000 0.228 120 R C 0.502 176.857 176.300 0.093 0.000 1.110 120 R CA 1.658 57.817 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 0.672 121.129 120.400 0.095 0.000 2.350 121 D HA -0.019 4.620 4.640 -0.000 0.000 0.216 121 D C 0.595 176.940 176.300 0.074 0.000 0.968 121 D CA 0.318 54.363 54.000 0.075 0.000 0.894 121 D CB -0.050 40.787 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 0.147 4.487 4.340 -0.000 0.000 0.270 122 L C 0.144 177.075 176.870 0.101 0.000 1.236 122 L CA -0.113 54.779 54.840 0.086 0.000 0.823 122 L CB 0.493 42.593 42.059 0.067 0.000 1.098 122 L HN -0.259 nan 8.230 nan 0.000 0.500 123 V N 1.426 121.419 119.914 0.132 0.000 2.612 123 V HA 0.211 4.331 4.120 -0.000 0.000 0.301 123 V C 0.531 176.723 176.094 0.164 0.000 1.059 123 V CA -0.671 61.706 62.300 0.128 0.000 0.886 123 V CB 1.531 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 3.478 123.421 119.914 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 1.642 63.944 62.300 0.002 0.000 1.175 124 V CB -0.358 31.341 31.823 -0.208 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 0.179 4.648 4.470 -0.000 0.000 0.269 125 S C 0.631 175.234 174.600 0.005 0.000 1.005 125 S CA 0.565 58.790 58.200 0.042 0.000 1.260 125 S CB 1.031 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 0.942 116.630 115.700 -0.020 0.000 2.769 126 S HA -0.077 4.393 4.470 -0.000 0.000 0.266 126 S C -0.315 174.289 174.600 0.007 0.000 1.426 126 S CA 0.190 58.392 58.200 0.003 0.000 0.905 126 S CB -1.350 61.858 63.200 0.013 0.000 1.172 126 S HN 0.360 nan 8.310 nan 0.000 0.751 127 N N 2.422 121.117 118.700 -0.008 0.000 2.327 127 N HA 0.204 4.944 4.740 -0.000 0.000 0.231 127 N C 0.442 175.957 175.510 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 -1.339 114.374 115.700 0.022 0.000 3.248 128 S HA -0.254 4.216 4.470 -0.000 0.000 0.277 128 S C 1.217 175.839 174.600 0.036 0.000 0.759 128 S CA 0.555 58.788 58.200 0.054 0.000 1.341 128 S CB -1.836 61.401 63.200 0.062 0.000 0.850 128 S HN 0.375 nan 8.310 nan 0.000 0.425 129 S N 1.901 117.610 115.700 0.015 0.000 2.355 129 S HA 0.271 4.740 4.470 -0.000 0.000 0.210 129 S C 0.792 175.409 174.600 0.028 0.000 1.035 129 S CA 0.786 58.994 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 -0.168 121.078 121.223 0.039 0.000 2.267 130 L HA 0.903 5.243 4.340 -0.000 0.000 0.264 130 L C 1.138 178.017 176.870 0.016 0.000 1.021 130 L CA 0.053 54.908 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 0.665 nan 8.230 nan 0.000 0.475 131 G N -2.151 106.648 108.800 -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 -0.514 174.362 174.900 -0.040 0.000 1.210 131 G CA -0.501 44.563 45.100 -0.059 0.000 1.271 131 G HN 0.764 nan 8.290 nan 0.000 0.543 132 H N 2.671 121.751 119.070 0.018 0.000 3.201 132 H HA 0.043 4.599 4.556 -0.000 0.000 0.301 132 H C -1.422 173.913 175.328 0.011 0.000 0.948 132 H CA 0.778 56.836 56.048 0.017 0.000 1.369 132 H CB 0.193 29.965 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 0.237 177.578 177.300 0.070 0.000 1.414 133 P CA 0.262 63.403 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 -4.806 115.790 120.570 0.043 0.000 3.343 134 I HA 0.483 4.653 4.170 -0.000 0.000 0.315 134 I C -0.862 175.264 176.117 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 -0.052 nan 8.210 nan 0.000 0.472 135 L N 1.657 122.880 121.223 0.001 0.000 2.725 135 L HA 0.539 4.879 4.340 -0.000 0.000 0.270 135 L C 1.301 178.160 176.870 -0.018 0.000 1.422 135 L CA -0.256 54.575 54.840 -0.014 0.000 0.770 135 L CB 0.905 42.948 42.059 -0.027 0.000 1.081 135 L HN 0.923 nan 8.230 nan 0.000 0.527 136 A N 0.209 123.024 122.820 -0.008 0.000 1.940 136 A HA -0.250 4.069 4.320 -0.000 0.000 0.221 136 A C 0.971 178.545 177.584 -0.016 0.000 1.190 136 A CA 1.969 54.002 52.037 -0.005 0.000 0.647 136 A CB -0.771 18.232 19.000 0.004 0.000 0.821 136 A HN 0.753 nan 8.150 nan 0.000 0.457 137 D N -0.630 119.752 120.400 -0.030 0.000 2.449 137 D HA 0.311 4.950 4.640 -0.000 0.000 0.236 137 D C -2.786 173.486 176.300 -0.046 0.000 1.149 137 D CA -1.608 52.365 54.000 -0.046 0.000 0.878 137 D CB -0.288 40.460 40.800 -0.087 0.000 1.198 137 D HN 0.084 nan 8.370 nan 0.000 0.446 138 P HA 0.149 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 -0.174 62.906 63.100 -0.034 0.000 0.819 138 P CB 0.530 32.216 31.700 -0.024 0.000 0.927 139 K N 0.960 121.334 120.400 -0.044 0.000 3.035 139 K HA -0.227 4.093 4.320 -0.000 0.000 0.262 139 K C 0.338 176.896 176.600 -0.070 0.000 1.024 139 K CA 0.477 56.736 56.287 -0.048 0.000 0.748 139 K CB -1.088 31.391 32.500 -0.036 0.000 1.247 139 K HN 0.333 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 0.371 4.841 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 -0.899 119.470 120.500 -0.219 0.000 2.289 141 R HA 0.284 4.624 4.340 -0.000 0.000 0.176 141 R C -0.078 176.174 176.300 -0.081 0.000 0.625 141 R CA 0.448 56.462 56.100 -0.142 0.000 0.896 141 R CB 0.807 31.019 30.300 -0.146 0.000 1.430 141 R HN 0.696 nan 8.270 nan 0.000 0.473 142 G N 1.500 110.234 108.800 -0.111 0.000 2.423 142 G HA2 -0.096 3.863 3.960 -0.000 0.000 0.684 142 G HA3 -0.096 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 43.797 45.100 -0.016 0.000 0.950 142 G HN -0.169 nan 8.290 nan 0.000 0.587 143 P HA 0.337 nan 4.420 nan 0.000 0.266 143 P C 0.533 177.953 177.300 0.200 0.000 1.195 143 P CA -0.372 62.797 63.100 0.114 0.000 0.768 143 P CB 0.621 32.363 31.700 0.070 0.000 0.838 144 L N 3.850 125.207 121.223 0.222 0.000 2.426 144 L HA 0.171 4.511 4.340 -0.000 0.000 0.271 144 L C 0.883 177.793 176.870 0.067 0.000 1.169 144 L CA 0.228 55.171 54.840 0.172 0.000 0.836 144 L CB 0.275 42.407 42.059 0.120 0.000 1.112 144 L HN 0.401 nan 8.230 nan 0.000 0.465 145 I N 2.827 123.398 120.570 0.001 0.000 3.443 145 I HA 0.143 4.313 4.170 -0.000 0.000 0.277 145 I C 0.285 176.390 176.117 -0.020 0.000 1.169 145 I CA 0.179 61.483 61.300 0.008 0.000 1.419 145 I CB 0.808 38.813 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 0.330 4.790 4.460 -0.000 0.000 0.345 146 C C -1.546 173.372 174.990 -0.120 0.000 1.257 146 C CA -0.941 58.024 59.018 -0.088 0.000 1.203 146 C CB 1.874 29.573 27.740 -0.068 0.000 1.492 146 C HN 0.184 nan 8.230 nan 0.000 0.484 147 K N 2.288 122.622 120.400 -0.110 0.000 2.267 147 K HA 0.924 5.244 4.320 -0.000 0.000 0.246 147 K C -1.343 175.207 176.600 -0.084 0.000 0.954 147 K CA -0.532 55.692 56.287 -0.106 0.000 0.824 147 K CB 1.694 34.136 32.500 -0.096 0.000 1.167 147 K HN 0.513 nan 8.250 nan 0.000 0.431 148 L N 0.881 122.061 121.223 -0.072 0.000 2.376 148 L HA 0.535 4.875 4.340 -0.000 0.000 0.258 148 L C 0.430 177.273 176.870 -0.045 0.000 1.013 148 L CA -1.073 53.734 54.840 -0.055 0.000 0.822 148 L CB 1.916 43.946 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 0.412 4.752 4.340 -0.000 0.000 0.128 149 R C 0.598 176.884 176.300 -0.023 0.000 2.038 149 R CA -0.315 55.767 56.100 -0.029 0.000 1.737 149 R CB -0.083 30.201 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 0.017 4.337 4.320 -0.000 0.000 0.348 150 K C 0.381 176.971 176.600 -0.016 0.000 1.024 150 K CA -0.009 56.268 56.287 -0.016 0.000 1.316 150 K CB -0.235 32.256 32.500 -0.014 0.000 1.328 150 K HN 0.176 nan 8.250 nan 0.000 0.534 151 E N 1.677 121.869 120.200 -0.014 0.000 1.944 151 E HA -0.061 4.289 4.350 -0.000 0.000 0.272 151 E C -0.594 175.997 176.600 -0.014 0.000 1.195 151 E CA 0.263 56.656 56.400 -0.012 0.000 0.926 151 E CB 0.152 29.846 29.700 -0.009 0.000 1.051 151 E HN 0.236 nan 8.360 nan 0.000 0.404 152 Q N 3.289 123.079 119.800 -0.017 0.000 2.088 152 Q HA 0.078 4.417 4.340 -0.000 0.000 0.270 152 Q C -0.977 175.013 176.000 -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 1.991 122.184 120.200 -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 0.663 57.059 56.400 -0.007 0.000 0.953 153 E CB 0.350 30.049 29.700 -0.002 0.000 0.925 153 E HN 0.339 nan 8.360 nan 0.000 0.475 154 I N -1.345 119.223 120.570 -0.003 0.000 2.603 154 I HA 0.513 4.683 4.170 -0.000 0.000 0.300 154 I C -0.452 175.672 176.117 0.012 0.000 1.017 154 I CA -1.032 60.269 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 6.365 122.074 115.700 0.015 0.000 2.707 155 S HA 0.764 5.234 4.470 -0.000 0.000 0.312 155 S C -0.924 173.689 174.600 0.022 0.000 1.116 155 S CA -0.722 57.496 58.200 0.030 0.000 1.078 155 S CB 1.070 64.290 63.200 0.033 0.000 0.997 155 S HN 0.643 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 44.335 42.059 -0.020 0.000 1.310 156 L HN 0.663 nan 8.230 nan 0.000 0.416 157 R N 1.703 122.132 120.500 -0.118 0.000 2.310 157 R HA 0.597 4.937 4.340 -0.000 0.000 0.324 157 R C -1.528 174.623 176.300 -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 6.500 125.621 119.300 -0.297 0.000 2.382 158 C HA 0.597 5.057 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 -0.775 58.111 59.018 -0.220 0.000 1.707 158 C CB 0.573 28.218 27.740 -0.160 0.000 2.272 158 C HN 0.854 nan 8.230 nan 0.000 0.506 159 I N 0.637 121.091 120.570 -0.192 0.000 2.533 159 I HA 0.842 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 1.527 39.432 38.000 -0.160 0.000 1.240 159 I HN 0.622 nan 8.210 nan 0.000 0.423 160 A N 5.843 128.636 122.820 -0.044 0.000 2.293 160 A HA 0.738 5.058 4.320 -0.000 0.000 0.302 160 A C -0.159 177.486 177.584 0.102 0.000 1.119 160 A CA -0.517 51.527 52.037 0.012 0.000 0.823 160 A CB 0.913 19.917 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 0.238 0.000 2.158 161 K HA 0.557 4.877 4.320 -0.000 0.000 0.243 161 K C -0.686 176.056 176.600 0.236 0.000 1.079 161 K CA -0.840 55.590 56.287 0.238 0.000 0.920 161 K CB 1.099 33.755 32.500 0.260 0.000 1.400 161 K HN 0.603 nan 8.250 nan 0.000 0.561 162 K N 0.156 120.489 120.400 -0.112 0.000 2.270 162 K HA 0.565 4.885 4.320 -0.000 0.000 0.255 162 K C -1.195 174.747 176.600 -1.097 0.000 0.936 162 K CA -0.564 55.421 56.287 -0.502 0.000 0.809 162 K CB 1.734 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 3.194 110.968 108.800 -1.711 0.000 2.646 163 G HA2 0.478 4.438 3.960 -0.000 0.000 0.291 163 G HA3 0.478 4.438 3.960 -0.000 0.000 0.291 163 G C -1.246 172.933 174.900 -1.201 0.000 1.445 163 G CA -0.973 42.943 45.100 -1.973 0.000 0.814 163 G HN 0.667 nan 8.290 nan 0.000 0.495 164 I N -1.102 119.086 120.570 -0.637 0.000 2.648 164 I HA 0.718 4.888 4.170 -0.000 0.000 0.304 164 I C 1.421 177.567 176.117 0.048 0.000 1.009 164 I CA -0.733 60.470 61.300 -0.161 0.000 1.114 164 I CB 1.966 39.940 38.000 -0.044 0.000 1.293 164 I HN 0.702 nan 8.210 nan 0.000 0.449 165 A N 4.140 127.066 122.820 0.177 0.000 1.909 165 A HA -0.289 4.031 4.320 -0.000 0.000 0.221 165 A C 2.173 179.859 177.584 0.170 0.000 1.223 165 A CA 2.616 54.783 52.037 0.216 0.000 0.658 165 A CB -1.004 18.077 19.000 0.135 0.000 0.831 165 A HN 0.923 nan 8.150 nan 0.000 0.462 166 K N -1.176 119.278 120.400 0.091 0.000 2.127 166 K HA -0.275 4.044 4.320 -0.000 0.000 0.212 166 K C 2.087 178.743 176.600 0.094 0.000 1.050 166 K CA 2.074 58.399 56.287 0.064 0.000 0.929 166 K CB -0.164 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 -0.560 119.717 120.200 0.129 0.000 2.299 167 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 167 E C -0.428 176.386 176.600 0.358 0.000 0.998 167 E CA 0.289 56.796 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 0.208 4.764 4.556 -0.000 0.000 0.288 168 H C -0.270 175.184 175.328 0.210 0.000 1.152 168 H CA 0.200 56.386 56.048 0.231 0.000 1.625 168 H CB 0.482 30.370 29.762 0.210 0.000 2.121 168 H HN -0.035 nan 8.280 nan 0.000 0.483 169 A N 4.493 127.355 122.820 0.071 0.000 2.285 169 A HA -0.173 4.147 4.320 -0.000 0.000 0.214 169 A C 2.114 179.818 177.584 0.201 0.000 1.188 169 A CA 1.603 53.715 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 -1.149 119.474 120.400 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 1.566 57.808 56.287 -0.076 0.000 0.940 170 K CB -0.227 31.908 32.500 -0.609 0.000 0.729 170 K HN 0.676 nan 8.250 nan 0.000 0.451 171 W N 1.583 122.916 121.300 0.055 0.000 2.526 171 W HA 0.061 4.721 4.660 -0.000 0.000 0.294 171 W C 1.029 177.559 176.519 0.018 0.000 1.181 171 W CA 0.229 57.584 57.345 0.016 0.000 1.373 171 W CB -0.697 28.774 29.460 0.018 0.000 1.112 171 W HN -0.070 nan 8.180 nan 0.000 0.545 172 S N 2.915 118.773 115.700 0.264 0.000 2.784 172 S HA -0.058 4.412 4.470 -0.000 0.000 0.322 172 S C -1.829 172.837 174.600 0.111 0.000 1.234 172 S CA -0.622 57.672 58.200 0.156 0.000 1.064 172 S CB 0.566 63.837 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 -0.059 177.275 177.300 0.057 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 -1.559 113.032 114.554 0.062 0.000 2.815 174 T HA 0.375 4.725 4.350 -0.000 0.000 0.289 174 T C 1.046 175.780 174.700 0.055 0.000 1.000 174 T CA -0.161 61.974 62.100 0.058 0.000 0.958 174 T CB 0.693 69.596 68.868 0.059 0.000 0.944 174 T HN -0.234 nan 8.240 nan 0.000 0.442 175 S N 3.609 119.340 115.700 0.052 0.000 2.406 175 S HA 0.400 4.870 4.470 -0.000 0.000 0.211 175 S C 1.050 175.681 174.600 0.052 0.000 1.045 175 S CA 0.903 59.132 58.200 0.048 0.000 1.058 175 S CB -0.296 62.931 63.200 0.044 0.000 1.044 175 S HN 1.039 nan 8.310 nan 0.000 0.413 176 A N -0.069 122.785 122.820 0.057 0.000 2.733 176 A HA 0.772 5.091 4.320 -0.000 0.000 0.299 176 A C -1.360 176.272 177.584 0.080 0.000 1.252 176 A CA -0.314 51.763 52.037 0.066 0.000 0.677 176 A CB 0.731 19.768 19.000 0.061 0.000 1.361 176 A HN 0.858 nan 8.150 nan 0.000 0.528 177 V N -4.661 115.315 119.914 0.103 0.000 3.012 177 V HA 0.877 4.997 4.120 -0.000 0.000 0.307 177 V C -0.409 175.787 176.094 0.170 0.000 1.166 177 V CA -0.131 62.247 62.300 0.131 0.000 0.974 177 V CB 1.316 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 3.520 126.430 122.820 0.150 0.000 3.297 178 A HA 0.774 5.094 4.320 -0.000 0.000 0.304 178 A C -0.432 177.189 177.584 0.062 0.000 0.963 178 A CA -0.476 51.604 52.037 0.071 0.000 0.935 178 A CB -0.258 18.745 19.000 0.005 0.000 1.093 178 A HN 1.459 nan 8.150 nan 0.000 0.480 179 F N -0.806 119.149 119.950 0.009 0.000 2.370 179 F HA 0.790 5.317 4.527 -0.000 0.000 0.319 179 F C 0.488 176.344 175.800 0.093 0.000 1.129 179 F CA -0.482 57.552 58.000 0.057 0.000 1.109 179 F CB 0.871 39.921 39.000 0.082 0.000 1.262 179 F HN 0.233 nan 8.300 nan 0.000 0.534 180 E N 1.068 121.393 120.200 0.207 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 0.252 29.874 29.700 -0.130 0.000 1.154 180 E HN 0.707 nan 8.360 nan 0.000 0.383 181 Y N 0.836 121.319 120.300 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 0.195 0.000 1.547 181 Y CB 0.295 38.835 38.460 0.133 0.000 1.272 181 Y HN 0.166 nan 8.280 nan 0.000 0.596 182 D N 4.125 124.557 120.400 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 54.581 54.000 -0.007 0.000 1.040 182 D CB -0.171 40.606 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 1.163 178.360 177.300 -0.173 0.000 1.157 183 P CA 0.698 63.684 63.100 -0.190 0.000 0.799 183 P CB 0.066 31.568 31.700 -0.329 0.000 0.809 184 W N 0.092 121.378 121.300 -0.023 0.000 1.663 184 W HA 0.162 4.822 4.660 -0.000 0.000 0.305 184 W C 0.792 177.307 176.519 -0.007 0.000 0.821 184 W CA 0.767 58.103 57.345 -0.014 0.000 1.026 184 W CB -0.791 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 -0.917 117.965 118.700 0.303 0.000 2.679 185 N HA 0.099 4.839 4.740 -0.000 0.000 0.240 185 N C 0.187 175.751 175.510 0.090 0.000 1.537 185 N CA -0.095 53.044 53.050 0.149 0.000 0.793 185 N CB 0.159 38.726 38.487 0.133 0.000 1.391 185 N HN -0.020 nan 8.380 nan 0.000 0.524 186 K N -0.091 120.391 120.400 0.137 0.000 1.965 186 K HA -0.002 4.318 4.320 -0.000 0.000 0.218 186 K C 1.071 177.707 176.600 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 1.382 122.646 121.223 0.069 0.000 2.599 187 L HA -0.016 4.324 4.340 -0.000 0.000 0.230 187 L C 0.009 176.762 176.870 -0.195 0.000 1.141 187 L CA 0.217 55.041 54.840 -0.027 0.000 0.877 187 L CB -0.364 41.735 42.059 0.067 0.000 1.009 187 L HN 0.329 nan 8.230 nan 0.000 0.447 188 Q N -0.559 119.153 119.800 -0.148 0.000 2.435 188 Q HA -0.281 4.059 4.340 -0.000 0.000 0.312 188 Q C 0.262 176.153 176.000 -0.183 0.000 1.333 188 Q CA 0.429 56.120 55.803 -0.187 0.000 0.883 188 Q CB -1.646 26.929 28.738 -0.271 0.000 1.170 188 Q HN 0.604 nan 8.270 nan 0.000 0.443 189 H N -0.901 118.130 119.070 -0.065 0.000 2.556 189 H HA 0.116 4.672 4.556 -0.000 0.000 0.273 189 H C 0.414 175.671 175.328 -0.119 0.000 1.030 189 H CA 1.208 57.238 56.048 -0.029 0.000 1.156 189 H CB 0.678 30.493 29.762 0.088 0.000 1.326 189 H HN 0.200 nan 8.280 nan 0.000 0.609 190 T N -0.089 114.384 114.554 -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 1.008 69.559 68.868 -0.529 0.000 1.209 190 T HN -0.022 nan 8.240 nan 0.000 0.474 191 D N 3.632 123.859 120.400 -0.287 0.000 2.467 191 D HA 0.325 4.965 4.640 -0.000 0.000 0.220 191 D C -0.485 175.682 176.300 -0.222 0.000 1.103 191 D CA 0.003 53.884 54.000 -0.199 0.000 0.886 191 D CB 0.110 40.848 40.800 -0.104 0.000 1.025 191 D HN 0.431 nan 8.370 nan 0.000 0.514 192 Y N 0.917 121.042 120.300 -0.291 0.000 2.610 192 Y HA -0.004 4.546 4.550 -0.000 0.000 0.332 192 Y C 0.909 176.818 175.900 0.017 0.000 1.201 192 Y CA -0.345 57.561 58.100 -0.323 0.000 1.465 192 Y CB 0.637 38.715 38.460 -0.636 0.000 1.283 192 Y HN 0.403 nan 8.280 nan 0.000 0.563 193 W N 5.372 126.859 121.300 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 56.240 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 2.611 122.347 119.950 -0.357 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 2.733 60.465 58.000 -0.447 0.000 1.200 194 F CB -0.667 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 -1.355 118.530 120.200 -0.525 0.000 2.276 195 E HA -0.012 4.338 4.350 -0.000 0.000 0.193 195 E C 1.042 177.447 176.600 -0.325 0.000 0.983 195 E CA 1.057 56.973 56.400 -0.808 0.000 0.861 195 E CB -0.143 29.163 29.700 -0.657 0.000 0.817 195 E HN 0.358 nan 8.360 nan 0.000 0.485 196 N N -0.108 118.486 118.700 -0.177 0.000 2.445 196 N HA 0.077 4.817 4.740 -0.000 0.000 0.204 196 N C -0.868 174.589 175.510 -0.088 0.000 1.098 196 N CA 0.333 53.303 53.050 -0.132 0.000 0.859 196 N CB 1.009 39.436 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 0.000 0.000 2.764 197 D HA 0.514 5.154 4.640 -0.000 0.000 0.227 197 D C 0.312 176.712 176.300 0.165 0.000 1.347 197 D CA -0.363 53.684 54.000 0.078 0.000 0.953 197 D CB 1.702 42.516 40.800 0.024 0.000 1.476 197 D HN 0.058 nan 8.370 nan 0.000 0.585 198 A N 3.175 126.183 122.820 0.314 0.000 1.952 198 A HA -0.145 4.175 4.320 -0.000 0.000 0.206 198 A C 0.682 178.340 177.584 0.124 0.000 1.213 198 A CA 1.151 53.330 52.037 0.236 0.000 0.690 198 A CB -0.570 18.556 19.000 0.210 0.000 0.854 198 A HN 0.613 nan 8.150 nan 0.000 0.485 199 D N 0.237 120.684 120.400 0.078 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 1.124 55.157 54.000 0.055 0.000 1.175 199 D CB 0.103 40.959 40.800 0.093 0.000 1.133 199 D HN 0.558 nan 8.370 nan 0.000 0.471 200 A N 0.599 123.452 122.820 0.055 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 0.114 nan 8.150 nan 0.000 0.369 201 E N -0.978 119.207 120.200 -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 -0.206 0.000 0.935 201 E CA 0.265 56.570 56.400 -0.159 0.000 0.875 201 E CB 0.011 29.551 29.700 -0.266 0.000 0.841 201 E HN 0.640 nan 8.360 nan 0.000 0.477 202 W N 3.329 124.560 121.300 -0.114 0.000 2.311 202 W HA 0.275 4.935 4.660 -0.000 0.000 0.310 202 W C -1.913 174.521 176.519 -0.143 0.000 1.274 202 W CA -1.664 55.611 57.345 -0.116 0.000 1.215 202 W CB 0.118 29.470 29.460 -0.179 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 -0.008 0.000 0.848 204 K N 1.213 121.518 120.400 -0.158 0.000 2.380 204 K HA 0.257 4.577 4.320 -0.000 0.000 0.267 204 K C 0.640 177.107 176.600 -0.221 0.000 0.990 204 K CA -0.126 55.972 56.287 -0.314 0.000 0.946 204 K CB 0.180 32.470 32.500 -0.350 0.000 0.937 204 K HN 0.523 nan 8.250 nan 0.000 0.491 205 S N 0.908 116.443 115.700 -0.275 0.000 2.608 205 S HA 0.207 4.677 4.470 -0.000 0.000 0.291 205 S C 0.715 175.220 174.600 -0.158 0.000 1.146 205 S CA -0.922 57.161 58.200 -0.195 0.000 1.043 205 S CB 1.692 64.756 63.200 -0.226 0.000 1.037 205 S HN 0.561 nan 8.310 nan 0.000 0.520 206 K N 1.437 121.779 120.400 -0.096 0.000 2.127 206 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 206 K C 0.708 177.314 176.600 0.010 0.000 1.047 206 K CA 1.853 58.128 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 -0.038 118.555 118.700 -0.179 0.000 2.370 207 N HA 0.053 4.793 4.740 -0.000 0.000 0.198 207 N C 0.667 175.969 175.510 -0.346 0.000 1.156 207 N CA 0.188 52.986 53.050 -0.421 0.000 0.839 207 N CB 0.470 38.477 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 -0.152 0.000 2.178 208 A HA 0.051 4.371 4.320 -0.000 0.000 0.211 208 A C 0.797 178.462 177.584 0.134 0.000 1.157 208 A CA 0.476 52.380 52.037 -0.221 0.000 0.780 208 A CB 0.252 18.933 19.000 -0.532 0.000 0.828 208 A HN 0.041 nan 8.150 nan 0.000 0.476 209 D N -1.303 119.294 120.400 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 0.153 54.303 54.000 0.249 0.000 0.830 209 D CB -0.178 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 0.970 122.351 121.300 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 0.172 0.000 2.200 210 W CB 0.610 30.214 29.460 0.240 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 1.638 31.564 29.700 0.376 0.000 1.641 211 E HN 0.057 nan 8.360 nan 0.000 0.532 212 E N -0.150 120.102 120.200 0.086 0.000 2.957 212 E HA 0.483 4.832 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 0.842 30.483 29.700 -0.098 0.000 1.896 212 E HN 0.100 nan 8.360 nan 0.000 0.365 213 P HA 0.425 nan 4.420 nan 0.000 0.201 213 P C -2.542 174.648 177.300 -0.184 0.000 1.874 213 P CA -1.281 61.746 63.100 -0.121 0.000 1.041 213 P CB 0.288 31.988 31.700 0.001 0.000 1.827 214 P HA 0.039 nan 4.420 nan 0.000 0.281 214 P C -0.203 176.976 177.300 -0.202 0.000 1.274 214 P CA -0.156 62.741 63.100 -0.339 0.000 0.794 214 P CB 0.222 31.592 31.700 -0.549 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 -0.900 175.315 176.300 -0.142 0.000 1.325 215 R CA 0.332 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 -0.109 4.240 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 58.451 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 1.809 nan 8.360 nan 0.000 0.263 217 G N 1.067 109.552 108.800 -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 0.731 175.483 174.900 -0.247 0.000 1.002 217 G CA 1.241 46.154 45.100 -0.313 0.000 0.702 217 G HN 0.533 nan 8.290 nan 0.000 0.515 218 E N 0.960 120.978 120.200 -0.302 0.000 2.077 218 E HA 0.062 4.412 4.350 -0.000 0.000 0.193 218 E C -0.058 176.474 176.600 -0.113 0.000 0.989 218 E CA 1.579 57.871 56.400 -0.180 0.000 0.800 218 E CB -0.617 28.985 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 -0.558 176.657 177.300 -0.141 0.000 1.299 219 P CA -0.389 62.594 63.100 -0.194 0.000 0.766 219 P CB 0.144 31.820 31.700 -0.040 0.000 1.226 220 F N -0.137 119.843 119.950 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 -0.314 38.724 39.000 0.063 0.000 1.071 220 F HN 0.199 nan 8.300 nan 0.000 0.595 221 N N 1.231 120.045 118.700 0.190 0.000 2.366 221 N HA 0.344 5.084 4.740 -0.000 0.000 0.277 221 N C 0.175 175.748 175.510 0.106 0.000 1.275 221 N CA -0.233 52.803 53.050 -0.023 0.000 0.964 221 N CB 0.515 38.949 38.487 -0.089 0.000 1.167 221 N HN 0.509 nan 8.380 nan 0.000 0.568 222 F N -3.443 116.545 119.950 0.064 0.000 2.841 222 F HA 0.303 4.830 4.527 -0.000 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 2.174 121.849 119.800 -0.208 0.000 2.541 223 Q HA 0.075 4.415 4.340 -0.000 0.000 0.215 223 Q C -0.166 175.842 176.000 0.013 0.000 0.977 223 Q CA 0.843 56.628 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 0.547 nan 8.270 nan 0.000 0.521 224 E N 0.824 121.034 120.200 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 -0.240 56.188 56.400 0.047 0.000 0.836 224 E CB 0.927 30.651 29.700 0.040 0.000 1.068 224 E HN 0.190 nan 8.360 nan 0.000 0.401 225 E N 2.927 123.184 120.200 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 -2.094 54.378 56.400 0.120 0.000 0.856 225 E CB 0.518 30.273 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 -0.969 176.252 177.300 -0.132 0.000 1.291 226 P CA 0.018 63.146 63.100 0.048 0.000 0.815 226 P CB 0.523 32.177 31.700 -0.076 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 -0.609 175.344 176.300 -0.579 0.000 1.020 227 R CA -1.195 54.662 56.100 -0.405 0.000 0.963 227 R CB 1.732 31.977 30.300 -0.092 0.000 1.197 227 R HN 0.258 nan 8.270 nan 0.000 0.481 228 R N 1.290 121.428 120.500 -0.602 0.000 1.688 228 R HA -0.143 4.197 4.340 -0.000 0.000 0.399 228 R C -1.840 173.995 176.300 -0.775 0.000 1.219 228 R CA 0.158 55.948 56.100 -0.516 0.000 0.891 228 R CB -0.750 29.347 30.300 -0.338 0.000 2.839 228 R HN 0.478 nan 8.270 nan 0.000 0.493 229 F N 5.668 125.473 119.950 -0.241 0.000 2.493 229 F HA 0.372 4.899 4.527 -0.000 0.000 0.329 229 F C -0.169 175.471 175.800 -0.266 0.000 1.126 229 F CA -0.721 57.211 58.000 -0.114 0.000 0.937 229 F CB 1.349 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 3.971 124.320 120.300 0.082 0.000 2.751 230 Y HA 0.429 4.979 4.550 -0.000 0.000 0.333 230 Y C 0.375 176.206 175.900 -0.114 0.000 1.122 230 Y CA -0.740 57.294 58.100 -0.110 0.000 1.367 230 Y CB 0.027 38.375 38.460 -0.186 0.000 1.242 230 Y HN 0.488 nan 8.280 nan 0.000 0.505 231 M N 1.490 120.974 119.600 -0.195 0.000 2.154 231 M HA 0.349 4.829 4.480 -0.000 0.000 0.251 231 M C -0.588 175.517 176.300 -0.324 0.000 1.200 231 M CA -0.203 54.957 55.300 -0.234 0.000 0.967 231 M CB 0.760 33.126 32.600 -0.391 0.000 1.362 231 M HN 0.373 nan 8.290 nan 0.000 0.522 232 D N 0.393 120.691 120.400 -0.170 0.000 2.349 232 D HA 0.245 4.885 4.640 -0.000 0.000 0.224 232 D C -1.845 174.490 176.300 0.057 0.000 1.323 232 D CA -0.114 53.854 54.000 -0.053 0.000 0.917 232 D CB 0.842 41.626 40.800 -0.026 0.000 1.524 232 D HN 0.209 nan 8.370 nan 0.000 0.505 233 V N 2.773 122.773 119.914 0.144 0.000 2.546 233 V HA 0.447 4.567 4.120 -0.000 0.000 0.284 233 V C 0.507 176.670 176.094 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 0.463 nan 8.190 nan 0.000 0.474 234 E N 2.790 123.041 120.200 0.086 0.000 2.224 234 E HA 0.516 4.865 4.350 -0.000 0.000 0.265 234 E C -0.497 176.140 176.600 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 0.818 nan 8.360 nan 0.000 0.414 235 S N 2.261 117.993 115.700 0.054 0.000 2.713 235 S HA 0.248 4.718 4.470 -0.000 0.000 0.283 235 S C 1.011 175.635 174.600 0.040 0.000 1.161 235 S CA -0.660 57.568 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 0.338 nan 8.310 nan 0.000 0.548 236 V N 1.162 121.098 119.914 0.038 0.000 2.379 236 V HA 0.270 4.390 4.120 -0.000 0.000 0.245 236 V C 2.033 178.143 176.094 0.026 0.000 1.044 236 V CA 1.681 64.000 62.300 0.031 0.000 1.036 236 V CB -1.254 30.586 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 1.022 175.936 174.900 0.022 0.000 1.013 237 G CA 0.917 46.031 45.100 0.022 0.000 0.712 237 G HN 0.597 nan 8.290 nan 0.000 0.491 238 S N -0.009 115.706 115.700 0.025 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 59.371 58.200 0.027 0.000 0.982 238 S CB -0.160 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 -1.095 119.494 120.570 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 58.360 61.300 0.028 0.000 1.053 239 I CB 1.878 39.895 38.000 0.028 0.000 1.241 239 I HN -0.157 nan 8.210 nan 0.000 0.421 240 P HA -0.015 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 -0.257 62.853 63.100 0.017 0.000 0.777 240 P CB -0.377 31.330 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 63.545 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 0.428 175.926 175.510 -0.020 0.000 1.259 242 N CA 0.440 53.485 53.050 -0.008 0.000 0.678 242 N CB -1.172 37.300 38.487 -0.025 0.000 0.953 242 N HN 0.204 nan 8.380 nan 0.000 0.522 243 E N 0.145 120.336 120.200 -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 1.460 57.856 56.400 -0.006 0.000 1.405 243 E CB -1.167 28.536 29.700 0.005 0.000 1.576 243 E HN 0.474 nan 8.360 nan 0.000 0.474 244 I N 0.443 121.017 120.570 0.008 0.000 2.181 244 I HA -0.376 3.794 4.170 -0.000 0.000 0.240 244 I C 2.662 178.781 176.117 0.003 0.000 1.006 244 I CA 2.980 64.288 61.300 0.014 0.000 1.284 244 I CB -0.859 37.160 38.000 0.031 0.000 0.990 244 I HN 0.479 nan 8.210 nan 0.000 0.408 245 M N 0.709 120.305 119.600 -0.007 0.000 2.059 245 M HA -0.132 4.348 4.480 -0.000 0.000 0.259 245 M C 2.241 178.512 176.300 -0.048 0.000 1.072 245 M CA 1.832 57.114 55.300 -0.030 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 0.248 120.128 119.914 -0.056 0.000 2.250 246 V HA -0.319 3.800 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 2.380 64.649 62.300 -0.051 0.000 1.030 246 V CB -1.328 30.469 31.823 -0.044 0.000 0.643 246 V HN 0.657 nan 8.190 nan 0.000 0.445 247 Q N 0.681 120.467 119.800 -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 -0.241 28.492 28.738 -0.007 0.000 1.012 247 Q HN 0.625 nan 8.270 nan 0.000 0.515 248 G N -0.165 108.624 108.800 -0.018 0.000 2.395 248 G HA2 -0.120 3.839 3.960 -0.000 0.000 0.214 248 G HA3 -0.120 3.839 3.960 -0.000 0.000 0.214 248 G C 0.914 175.800 174.900 -0.024 0.000 1.177 248 G CA 0.759 45.849 45.100 -0.016 0.000 0.794 248 G HN 0.382 nan 8.290 nan 0.000 0.532 249 L N 0.140 121.344 121.223 -0.032 0.000 2.209 249 L HA 0.289 4.629 4.340 -0.000 0.000 0.207 249 L C 2.684 179.535 176.870 -0.032 0.000 1.094 249 L CA 0.619 55.437 54.840 -0.037 0.000 0.790 249 L CB -0.711 41.321 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 4.187 4.340 -0.000 0.000 0.247 250 R C 1.175 177.465 176.300 -0.018 0.000 1.151 250 R CA 1.761 57.847 56.100 -0.023 0.000 0.971 250 R CB -0.580 29.708 30.300 -0.019 0.000 0.866 250 R HN 0.470 nan 8.270 nan 0.000 0.447 251 I N -2.390 118.171 120.570 -0.015 0.000 3.856 251 I HA 0.178 4.348 4.170 -0.000 0.000 0.333 251 I C 0.876 176.982 176.117 -0.019 0.000 1.525 251 I CA 0.539 61.832 61.300 -0.012 0.000 1.173 251 I CB 0.490 38.491 38.000 0.001 0.000 1.175 251 I HN -0.002 nan 8.210 nan 0.000 0.424 252 L N -0.941 120.266 121.223 -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 0.533 55.355 54.840 -0.032 0.000 0.887 252 L CB 0.302 42.339 42.059 -0.037 0.000 1.265 252 L HN 0.231 nan 8.230 nan 0.000 0.492 253 Q N 0.375 120.155 119.800 -0.033 0.000 2.020 253 Q HA -0.260 4.080 4.340 -0.000 0.000 0.202 253 Q C 1.515 177.498 176.000 -0.029 0.000 0.982 253 Q CA 1.960 57.744 55.803 -0.032 0.000 0.838 253 Q CB -0.102 28.617 28.738 -0.032 0.000 0.899 253 Q HN 0.492 nan 8.270 nan 0.000 0.423 254 E N 0.286 120.470 120.200 -0.026 0.000 2.401 254 E HA -0.135 4.214 4.350 -0.000 0.000 0.199 254 E C 1.581 178.165 176.600 -0.028 0.000 1.023 254 E CA 0.478 56.863 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 -0.017 120.366 120.400 -0.030 0.000 2.314 255 K HA 0.050 4.370 4.320 -0.000 0.000 0.198 255 K C 1.916 178.497 176.600 -0.032 0.000 1.045 255 K CA 0.273 56.541 56.287 -0.033 0.000 0.988 255 K CB 0.254 32.733 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 -0.000 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 0.744 55.567 54.840 -0.029 0.000 0.778 256 L CB -0.427 41.614 42.059 -0.029 0.000 0.928 256 L HN 0.023 nan 8.230 nan 0.000 0.446 257 A N 0.081 122.886 122.820 -0.026 0.000 1.865 257 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 257 A C 2.288 179.858 177.584 -0.025 0.000 1.191 257 A CA 1.972 53.994 52.037 -0.024 0.000 0.623 257 A CB -1.016 17.970 19.000 -0.023 0.000 0.826 257 A HN 0.143 nan 8.150 nan 0.000 0.444 258 V N -0.203 119.694 119.914 -0.027 0.000 2.280 258 V HA -0.365 3.754 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 2.478 64.761 62.300 -0.029 0.000 1.070 258 V CB -1.064 30.738 31.823 -0.034 0.000 0.666 258 V HN 0.589 nan 8.190 nan 0.000 0.450 259 L N -0.297 120.910 121.223 -0.026 0.000 1.955 259 L HA -0.147 4.192 4.340 -0.000 0.000 0.213 259 L C 2.403 179.261 176.870 -0.021 0.000 1.072 259 L CA 2.080 56.906 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 0.122 120.024 119.914 -0.020 0.000 2.250 260 V HA -0.384 3.735 4.120 -0.000 0.000 0.250 260 V C 2.683 178.767 176.094 -0.017 0.000 1.060 260 V CA 2.378 64.667 62.300 -0.017 0.000 1.030 260 V CB -0.818 30.994 31.823 -0.017 0.000 0.643 260 V HN 0.486 nan 8.190 nan 0.000 0.445 261 R N 0.120 120.609 120.500 -0.018 0.000 2.127 261 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 261 R C 1.343 177.632 176.300 -0.018 0.000 1.134 261 R CA 1.608 57.697 56.100 -0.018 0.000 0.975 261 R CB -0.409 29.880 30.300 -0.019 0.000 0.865 261 R HN 0.517 nan 8.270 nan 0.000 0.447 262 D N -0.281 120.108 120.400 -0.019 0.000 2.325 262 D HA 0.095 4.735 4.640 -0.000 0.000 0.234 262 D C 0.915 177.205 176.300 -0.016 0.000 1.122 262 D CA 0.533 54.522 54.000 -0.019 0.000 0.850 262 D CB 0.368 41.156 40.800 -0.021 0.000 0.921 262 D HN 0.206 nan 8.370 nan 0.000 0.513 263 L N -1.033 120.181 121.223 -0.015 0.000 3.406 263 L HA 0.166 4.506 4.340 -0.000 0.000 0.309 263 L C 0.769 177.632 176.870 -0.012 0.000 1.159 263 L CA 0.134 54.966 54.840 -0.013 0.000 1.122 263 L CB 0.888 42.938 42.059 -0.013 0.000 1.633 263 L HN -0.241 nan 8.230 nan 0.000 0.607 264 D N 0.112 120.505 120.400 -0.012 0.000 2.392 264 D HA -0.055 4.585 4.640 -0.000 0.000 0.206 264 D C 1.687 177.981 176.300 -0.010 0.000 1.046 264 D CA 0.474 54.467 54.000 -0.011 0.000 0.865 264 D CB 0.769 41.563 40.800 -0.011 0.000 0.969 264 D HN 0.229 nan 8.370 nan 0.000 0.509 265 E N 0.451 120.644 120.200 -0.012 0.000 2.216 265 E HA -0.043 4.307 4.350 -0.000 0.000 0.192 265 E C 0.795 177.388 176.600 -0.010 0.000 0.988 265 E CA 0.476 56.869 56.400 -0.011 0.000 0.834 265 E CB 0.523 30.215 29.700 -0.013 0.000 0.772 265 E HN 0.212 nan 8.360 nan 0.000 0.479 266 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