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 1xs6_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRLCDRDIEA WLDEGRLSIN PRPPVERING ATVDVRLGNK FRTFRGHTAA DATA SEQUENCE FIDLSGPKDE VSAALDRVMS DEIVLDEGEA FYLHPGELAL AVTLESVTLP DATA SEQUENCE ADLVGWLDGR SSLARLGLMV HVTAHRIDPG WSGCIVLAFY NSGKLPLALR DATA SEQUENCE PGMLIGALSF EPLSGPAVRP YNRREDAKYR NQQGAVASRI DKD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.003 0.000 0.988 1 M CB 0.000 32.612 32.600 0.019 0.000 1.302 2 R N 3.697 124.192 120.500 -0.009 0.000 2.357 2 R HA 0.534 4.874 4.340 0.000 0.000 0.296 2 R C -0.526 175.770 176.300 -0.007 0.000 1.052 2 R CA -0.614 55.483 56.100 -0.004 0.000 0.988 2 R CB 0.809 31.104 30.300 -0.009 0.000 1.025 2 R HN 0.739 nan 8.270 nan 0.000 0.469 3 L N 3.691 124.896 121.223 -0.030 0.000 2.584 3 L HA -0.045 4.295 4.340 0.000 0.000 0.272 3 L C 1.275 178.153 176.870 0.012 0.000 1.195 3 L CA -0.195 54.618 54.840 -0.045 0.000 0.920 3 L CB -0.288 41.675 42.059 -0.161 0.000 1.173 3 L HN 0.745 nan 8.230 nan 0.000 0.489 4 C N 1.358 120.672 119.300 0.023 0.000 2.639 4 C HA 0.133 4.593 4.460 0.000 0.000 0.360 4 C C 1.788 176.805 174.990 0.044 0.000 1.351 4 C CA -0.230 58.808 59.018 0.033 0.000 2.408 4 C CB 0.689 28.449 27.740 0.033 0.000 2.517 4 C HN 0.939 nan 8.230 nan 0.000 0.696 5 D N 0.818 121.245 120.400 0.046 0.000 2.133 5 D HA -0.254 4.387 4.640 0.000 0.000 0.195 5 D C 2.015 178.346 176.300 0.053 0.000 0.997 5 D CA 1.804 55.834 54.000 0.051 0.000 0.840 5 D CB -0.514 40.313 40.800 0.044 0.000 0.947 5 D HN 0.751 nan 8.370 nan 0.000 0.452 6 R N 0.834 121.364 120.500 0.051 0.000 2.115 6 R HA -0.111 4.230 4.340 0.000 0.000 0.230 6 R C 0.896 177.244 176.300 0.080 0.000 1.111 6 R CA 1.338 57.471 56.100 0.056 0.000 0.976 6 R CB -0.296 30.032 30.300 0.047 0.000 0.870 6 R HN 0.142 nan 8.270 nan 0.000 0.445 7 D N 0.690 121.146 120.400 0.093 0.000 2.194 7 D HA -0.050 4.591 4.640 0.000 0.000 0.204 7 D C 2.052 178.452 176.300 0.167 0.000 0.964 7 D CA 0.827 54.923 54.000 0.160 0.000 0.846 7 D CB -0.072 40.818 40.800 0.150 0.000 0.962 7 D HN 0.294 nan 8.370 nan 0.000 0.490 8 I N 1.331 121.934 120.570 0.054 0.000 2.208 8 I HA -0.256 3.914 4.170 0.000 0.000 0.245 8 I C 2.243 178.392 176.117 0.052 0.000 1.097 8 I CA 1.194 62.492 61.300 -0.003 0.000 1.363 8 I CB -0.217 37.795 38.000 0.021 0.000 1.051 8 I HN -0.015 nan 8.210 nan 0.000 0.413 9 E N 0.940 121.179 120.200 0.067 0.000 2.051 9 E HA -0.231 4.119 4.350 0.000 0.000 0.192 9 E C 2.359 179.005 176.600 0.077 0.000 0.991 9 E CA 1.369 57.805 56.400 0.060 0.000 0.799 9 E CB -0.213 29.517 29.700 0.050 0.000 0.748 9 E HN 0.533 nan 8.360 nan 0.000 0.449 10 A N 0.894 123.781 122.820 0.112 0.000 1.858 10 A HA -0.191 4.129 4.320 0.000 0.000 0.216 10 A C 1.774 179.421 177.584 0.104 0.000 1.190 10 A CA 1.369 53.465 52.037 0.098 0.000 0.617 10 A CB -1.104 17.964 19.000 0.113 0.000 0.827 10 A HN 0.331 nan 8.150 nan 0.000 0.443 11 W N 0.124 121.388 121.300 -0.059 0.000 2.338 11 W HA -0.135 4.525 4.660 0.000 0.000 0.304 11 W C 2.153 178.615 176.519 -0.095 0.000 1.212 11 W CA 1.457 58.751 57.345 -0.084 0.000 1.264 11 W CB -0.733 28.650 29.460 -0.128 0.000 1.142 11 W HN 0.248 nan 8.180 nan 0.000 0.512 12 L N -0.509 120.785 121.223 0.119 0.000 2.046 12 L HA -0.225 4.115 4.340 0.000 0.000 0.208 12 L C 2.142 179.024 176.870 0.019 0.000 1.077 12 L CA 1.348 56.210 54.840 0.037 0.000 0.747 12 L CB -0.871 41.196 42.059 0.013 0.000 0.896 12 L HN -0.105 nan 8.230 nan 0.000 0.432 13 D N 0.088 120.499 120.400 0.019 0.000 2.097 13 D HA -0.188 4.452 4.640 0.000 0.000 0.195 13 D C 2.124 178.411 176.300 -0.021 0.000 0.989 13 D CA 1.221 55.221 54.000 -0.001 0.000 0.827 13 D CB -0.040 40.760 40.800 -0.000 0.000 0.966 13 D HN 0.238 nan 8.370 nan 0.000 0.456 14 E N -0.666 119.509 120.200 -0.042 0.000 2.268 14 E HA 0.080 4.430 4.350 0.000 0.000 0.195 14 E C 1.549 178.107 176.600 -0.071 0.000 0.995 14 E CA 0.973 57.323 56.400 -0.084 0.000 0.836 14 E CB -0.158 29.442 29.700 -0.167 0.000 0.763 14 E HN 0.363 nan 8.360 nan 0.000 0.491 15 G N -0.163 108.614 108.800 -0.038 0.000 2.195 15 G HA2 -0.383 3.577 3.960 0.000 0.000 0.246 15 G HA3 -0.383 3.577 3.960 0.000 0.000 0.246 15 G C 1.176 176.068 174.900 -0.014 0.000 0.984 15 G CA 0.427 45.513 45.100 -0.023 0.000 0.633 15 G HN 0.259 nan 8.290 nan 0.000 0.525 16 R N -0.684 119.804 120.500 -0.020 0.000 2.073 16 R HA 0.206 4.546 4.340 0.000 0.000 0.229 16 R C 1.323 177.661 176.300 0.063 0.000 1.120 16 R CA 0.979 57.083 56.100 0.007 0.000 0.967 16 R CB -0.167 30.117 30.300 -0.027 0.000 0.862 16 R HN 0.441 nan 8.270 nan 0.000 0.436 17 L N 1.179 122.468 121.223 0.111 0.000 2.331 17 L HA 0.175 4.515 4.340 0.000 0.000 0.278 17 L C -1.097 175.778 176.870 0.008 0.000 1.106 17 L CA 0.642 55.517 54.840 0.058 0.000 0.824 17 L CB 1.699 43.773 42.059 0.025 0.000 1.142 17 L HN -0.085 nan 8.230 nan 0.000 0.443 18 S N 5.835 121.536 115.700 0.002 0.000 2.538 18 S HA 0.706 5.176 4.470 0.000 0.000 0.288 18 S C -0.714 173.898 174.600 0.021 0.000 1.108 18 S CA -0.475 57.728 58.200 0.006 0.000 0.971 18 S CB 1.381 64.587 63.200 0.010 0.000 1.041 18 S HN 0.521 nan 8.310 nan 0.000 0.483 19 I N 2.749 123.333 120.570 0.023 0.000 2.466 19 I HA 0.431 4.601 4.170 0.000 0.000 0.289 19 I C -0.822 175.318 176.117 0.037 0.000 1.026 19 I CA -0.540 60.791 61.300 0.050 0.000 1.078 19 I CB 1.965 40.006 38.000 0.067 0.000 1.249 19 I HN 0.573 nan 8.210 nan 0.000 0.429 20 N N 7.187 125.910 118.700 0.038 0.000 2.519 20 N HA 0.397 5.138 4.740 0.000 0.000 0.286 20 N C -2.747 172.778 175.510 0.024 0.000 1.079 20 N CA -1.277 51.788 53.050 0.025 0.000 0.878 20 N CB 2.316 40.812 38.487 0.015 0.000 1.375 20 N HN 0.286 nan 8.380 nan 0.000 0.514 21 P HA 0.097 nan 4.420 nan 0.000 0.274 21 P C -0.833 176.484 177.300 0.027 0.000 1.237 21 P CA -0.418 62.694 63.100 0.021 0.000 0.793 21 P CB 0.940 32.651 31.700 0.019 0.000 0.977 22 R N 2.280 122.794 120.500 0.024 0.000 2.296 22 R HA 0.278 4.618 4.340 0.000 0.000 0.323 22 R C -2.072 174.247 176.300 0.031 0.000 1.067 22 R CA -1.431 54.686 56.100 0.028 0.000 0.946 22 R CB -0.631 29.682 30.300 0.021 0.000 0.991 22 R HN 0.340 nan 8.270 nan 0.000 0.448 23 P HA 0.049 nan 4.420 nan 0.000 0.267 23 P C -2.386 174.934 177.300 0.034 0.000 1.200 23 P CA -0.763 62.360 63.100 0.039 0.000 0.772 23 P CB 0.279 32.009 31.700 0.050 0.000 0.855 24 P HA -0.030 nan 4.420 nan 0.000 0.274 24 P C 0.906 178.223 177.300 0.029 0.000 1.260 24 P CA -0.235 62.880 63.100 0.026 0.000 0.793 24 P CB 0.738 32.452 31.700 0.023 0.000 1.048 25 V N 0.578 120.508 119.914 0.026 0.000 2.392 25 V HA -0.248 3.872 4.120 0.000 0.000 0.249 25 V C 2.058 178.168 176.094 0.027 0.000 1.059 25 V CA 2.199 64.515 62.300 0.027 0.000 1.051 25 V CB -1.262 30.575 31.823 0.023 0.000 0.658 25 V HN 0.470 nan 8.190 nan 0.000 0.455 26 E N -0.129 120.085 120.200 0.024 0.000 2.401 26 E HA -0.081 4.269 4.350 0.000 0.000 0.199 26 E C 1.959 178.575 176.600 0.026 0.000 1.023 26 E CA 0.633 57.047 56.400 0.023 0.000 0.859 26 E CB -0.072 29.640 29.700 0.020 0.000 0.780 26 E HN 0.447 nan 8.360 nan 0.000 0.523 27 R N -0.223 120.295 120.500 0.031 0.000 2.472 27 R HA 0.293 4.633 4.340 0.000 0.000 0.279 27 R C -0.134 176.193 176.300 0.045 0.000 0.953 27 R CA 0.017 56.139 56.100 0.036 0.000 1.088 27 R CB 0.745 31.067 30.300 0.037 0.000 1.197 27 R HN 0.157 nan 8.270 nan 0.000 0.536 28 I N 2.643 123.240 120.570 0.045 0.000 2.390 28 I HA 0.189 4.359 4.170 0.000 0.000 0.283 28 I C -0.931 175.213 176.117 0.045 0.000 1.016 28 I CA -0.787 60.545 61.300 0.054 0.000 1.151 28 I CB 1.226 39.259 38.000 0.055 0.000 1.293 28 I HN 0.078 nan 8.210 nan 0.000 0.458 29 N N 3.813 122.540 118.700 0.044 0.000 2.598 29 N HA 0.719 5.459 4.740 0.000 0.000 0.263 29 N C 0.100 175.630 175.510 0.033 0.000 1.254 29 N CA -0.207 52.864 53.050 0.035 0.000 0.863 29 N CB 1.556 40.060 38.487 0.028 0.000 1.586 29 N HN 0.610 nan 8.380 nan 0.000 0.491 30 G N 0.758 109.574 108.800 0.028 0.000 2.675 30 G HA2 -0.122 3.838 3.960 0.000 0.000 0.312 30 G HA3 -0.122 3.838 3.960 0.000 0.000 0.312 30 G C 0.404 175.320 174.900 0.027 0.000 1.186 30 G CA 1.321 46.434 45.100 0.023 0.000 0.965 30 G HN 1.788 nan 8.290 nan 0.000 0.548 31 A N 0.145 122.980 122.820 0.026 0.000 2.568 31 A HA 0.718 5.038 4.320 0.000 0.000 0.287 31 A C 0.461 178.068 177.584 0.038 0.000 0.967 31 A CA 1.443 53.498 52.037 0.031 0.000 1.004 31 A CB 0.133 19.140 19.000 0.012 0.000 1.233 31 A HN 2.023 nan 8.150 nan 0.000 0.513 32 T N -2.930 111.652 114.554 0.047 0.000 2.864 32 T HA 0.673 5.024 4.350 0.000 0.000 0.299 32 T C -0.920 173.832 174.700 0.087 0.000 1.166 32 T CA -0.726 61.401 62.100 0.046 0.000 1.007 32 T CB 1.814 70.688 68.868 0.011 0.000 1.219 32 T HN 0.246 nan 8.240 nan 0.000 0.506 33 V N 1.743 121.720 119.914 0.106 0.000 2.448 33 V HA 0.386 4.506 4.120 0.000 0.000 0.295 33 V C -0.485 175.649 176.094 0.066 0.000 1.025 33 V CA -0.943 61.423 62.300 0.111 0.000 0.859 33 V CB 1.581 33.519 31.823 0.192 0.000 0.988 33 V HN 0.915 nan 8.190 nan 0.000 0.431 34 D N 3.102 123.535 120.400 0.054 0.000 2.414 34 D HA 0.361 5.001 4.640 0.000 0.000 0.242 34 D C 0.057 176.385 176.300 0.046 0.000 1.129 34 D CA 0.260 54.286 54.000 0.043 0.000 0.885 34 D CB 1.994 42.817 40.800 0.038 0.000 1.198 34 D HN 0.500 nan 8.370 nan 0.000 0.437 35 V N -0.465 119.473 119.914 0.040 0.000 2.864 35 V HA 0.692 4.812 4.120 0.000 0.000 0.314 35 V C -0.165 175.954 176.094 0.041 0.000 1.073 35 V CA -1.046 61.277 62.300 0.039 0.000 0.956 35 V CB 2.323 34.163 31.823 0.028 0.000 1.023 35 V HN 0.365 nan 8.190 nan 0.000 0.435 36 R N 1.348 121.870 120.500 0.038 0.000 2.873 36 R HA 0.689 5.029 4.340 0.000 0.000 0.264 36 R C -1.178 175.146 176.300 0.040 0.000 1.026 36 R CA -1.033 55.092 56.100 0.042 0.000 1.002 36 R CB 2.015 32.336 30.300 0.035 0.000 1.174 36 R HN 0.745 nan 8.270 nan 0.000 0.488 37 L N 1.057 122.314 121.223 0.058 0.000 2.397 37 L HA 0.322 4.663 4.340 0.000 0.000 0.271 37 L C 0.430 177.304 176.870 0.007 0.000 1.148 37 L CA 0.695 55.570 54.840 0.059 0.000 0.825 37 L CB 1.157 43.292 42.059 0.127 0.000 1.117 37 L HN 0.752 nan 8.230 nan 0.000 0.456 38 G N 2.353 111.106 108.800 -0.077 0.000 2.531 38 G HA2 0.194 4.154 3.960 0.000 0.000 0.253 38 G HA3 0.194 4.154 3.960 0.000 0.000 0.253 38 G C 0.186 175.007 174.900 -0.133 0.000 1.439 38 G CA 0.250 45.286 45.100 -0.105 0.000 1.056 38 G HN 0.831 nan 8.290 nan 0.000 0.555 39 N N -1.692 116.927 118.700 -0.134 0.000 2.170 39 N HA 0.100 4.840 4.740 0.000 0.000 0.222 39 N C -0.232 175.260 175.510 -0.030 0.000 1.218 39 N CA -0.191 52.861 53.050 0.004 0.000 0.889 39 N CB 0.595 39.134 38.487 0.086 0.000 1.083 39 N HN 0.306 nan 8.380 nan 0.000 0.520 40 K N 0.527 120.738 120.400 -0.316 0.000 2.235 40 K HA 0.421 4.741 4.320 0.000 0.000 0.266 40 K C -1.239 175.031 176.600 -0.550 0.000 0.980 40 K CA -0.434 55.716 56.287 -0.228 0.000 0.849 40 K CB 1.128 33.538 32.500 -0.149 0.000 1.098 40 K HN -0.078 nan 8.250 nan 0.000 0.445 41 F N 0.745 120.646 119.950 -0.081 0.000 2.620 41 F HA 0.584 5.112 4.527 0.001 0.000 0.320 41 F C 0.183 175.935 175.800 -0.081 0.000 1.069 41 F CA -1.037 56.867 58.000 -0.161 0.000 0.953 41 F CB 1.760 40.546 39.000 -0.357 0.000 1.322 41 F HN 0.172 nan 8.300 nan 0.000 0.479 42 R N -0.291 120.263 120.500 0.090 0.000 2.771 42 R HA 0.730 5.070 4.340 0.000 0.000 0.274 42 R C -0.960 175.349 176.300 0.015 0.000 0.987 42 R CA -0.893 55.216 56.100 0.015 0.000 0.908 42 R CB 2.645 32.874 30.300 -0.119 0.000 1.213 42 R HN 0.863 nan 8.270 nan 0.000 0.468 43 T N -1.758 112.783 114.554 -0.021 0.000 2.773 43 T HA 0.663 5.014 4.350 0.000 0.000 0.278 43 T C -0.678 173.868 174.700 -0.256 0.000 1.011 43 T CA -0.674 61.447 62.100 0.035 0.000 1.014 43 T CB 0.949 69.965 68.868 0.248 0.000 1.293 43 T HN 0.240 nan 8.240 nan 0.000 0.554 44 F N 0.379 120.417 119.950 0.147 0.000 2.495 44 F HA 0.566 5.093 4.527 0.000 0.000 0.327 44 F C 0.711 176.572 175.800 0.103 0.000 1.103 44 F CA -1.099 56.966 58.000 0.109 0.000 0.949 44 F CB 2.006 41.071 39.000 0.109 0.000 1.142 44 F HN 0.341 nan 8.300 nan 0.000 0.457 45 R N 1.741 122.366 120.500 0.209 0.000 2.369 45 R HA 0.302 4.642 4.340 0.000 0.000 0.310 45 R C 1.042 177.379 176.300 0.062 0.000 1.141 45 R CA -0.310 55.867 56.100 0.127 0.000 1.116 45 R CB 0.819 31.122 30.300 0.005 0.000 1.135 45 R HN 0.987 nan 8.270 nan 0.000 0.529 46 G N 2.109 111.006 108.800 0.161 0.000 2.448 46 G HA2 -0.245 3.716 3.960 0.000 0.000 0.218 46 G HA3 -0.245 3.716 3.960 0.000 0.000 0.218 46 G C 1.204 176.152 174.900 0.079 0.000 1.135 46 G CA 0.164 45.337 45.100 0.121 0.000 0.784 46 G HN 0.727 nan 8.290 nan 0.000 0.543 47 H N 0.820 119.932 119.070 0.069 0.000 2.561 47 H HA -0.031 4.525 4.556 0.001 0.000 0.278 47 H C 1.846 177.205 175.328 0.051 0.000 1.014 47 H CA 1.510 57.590 56.048 0.054 0.000 1.211 47 H CB -0.869 28.919 29.762 0.044 0.000 1.365 47 H HN 0.392 nan 8.280 nan 0.000 0.594 48 T N -2.472 111.886 114.554 -0.326 0.000 3.081 48 T HA 0.560 4.911 4.350 0.000 0.000 0.250 48 T C 0.828 175.485 174.700 -0.072 0.000 1.100 48 T CA 0.133 62.105 62.100 -0.213 0.000 1.038 48 T CB 0.171 68.882 68.868 -0.262 0.000 0.962 48 T HN 0.573 nan 8.240 nan 0.000 0.516 49 A N -0.356 122.447 122.820 -0.029 0.000 2.594 49 A HA 0.880 5.200 4.320 0.000 0.000 0.295 49 A C 0.959 178.585 177.584 0.070 0.000 1.071 49 A CA -0.360 51.680 52.037 0.006 0.000 0.685 49 A CB 0.704 19.686 19.000 -0.030 0.000 1.285 49 A HN 0.256 nan 8.150 nan 0.000 0.405 50 A N 0.524 123.422 122.820 0.130 0.000 1.935 50 A HA 0.573 4.893 4.320 0.000 0.000 0.214 50 A C 0.494 178.301 177.584 0.371 0.000 1.178 50 A CA 1.737 53.921 52.037 0.244 0.000 0.640 50 A CB -0.425 18.773 19.000 0.330 0.000 0.825 50 A HN 1.917 nan 8.150 nan 0.000 0.447 51 F N -4.073 115.888 119.950 0.019 0.000 2.858 51 F HA 0.660 5.187 4.527 0.000 0.000 0.319 51 F C -1.473 174.341 175.800 0.024 0.000 1.166 51 F CA -1.578 56.433 58.000 0.018 0.000 0.899 51 F CB 0.792 39.800 39.000 0.013 0.000 1.332 51 F HN -0.160 nan 8.300 nan 0.000 0.461 52 I N 1.811 122.352 120.570 -0.049 0.000 2.378 52 I HA 0.249 4.419 4.170 0.000 0.000 0.291 52 I C -0.984 175.106 176.117 -0.045 0.000 0.992 52 I CA -0.499 60.708 61.300 -0.156 0.000 1.154 52 I CB 1.403 39.393 38.000 -0.017 0.000 1.315 52 I HN 0.494 nan 8.210 nan 0.000 0.448 53 D N 7.171 127.458 120.400 -0.188 0.000 2.441 53 D HA 0.208 4.848 4.640 0.000 0.000 0.221 53 D C 0.901 177.222 176.300 0.036 0.000 1.156 53 D CA -0.088 53.933 54.000 0.035 0.000 0.896 53 D CB 1.007 41.807 40.800 0.000 0.000 1.028 53 D HN 0.472 nan 8.370 nan 0.000 0.509 54 L N 1.529 122.796 121.223 0.072 0.000 2.633 54 L HA -0.022 4.318 4.340 0.000 0.000 0.235 54 L C 0.871 177.770 176.870 0.048 0.000 1.163 54 L CA 0.531 55.403 54.840 0.054 0.000 0.859 54 L CB -0.034 42.061 42.059 0.060 0.000 0.973 54 L HN 0.165 nan 8.230 nan 0.000 0.451 55 S N -0.861 114.869 115.700 0.051 0.000 3.041 55 S HA 0.269 4.740 4.470 0.000 0.000 0.250 55 S C 0.517 175.140 174.600 0.038 0.000 0.898 55 S CA -0.376 57.849 58.200 0.041 0.000 1.100 55 S CB 0.944 64.169 63.200 0.042 0.000 1.149 55 S HN 0.375 nan 8.310 nan 0.000 0.540 56 G N 2.128 110.947 108.800 0.032 0.000 2.537 56 G HA2 0.588 4.549 3.960 0.000 0.000 0.297 56 G HA3 0.588 4.549 3.960 0.000 0.000 0.297 56 G C -2.971 171.936 174.900 0.012 0.000 1.310 56 G CA -1.819 43.298 45.100 0.028 0.000 1.027 56 G HN 0.088 nan 8.290 nan 0.000 0.505 57 P HA 0.078 nan 4.420 nan 0.000 0.261 57 P C 0.722 178.018 177.300 -0.006 0.000 1.183 57 P CA -0.023 63.079 63.100 0.003 0.000 0.761 57 P CB 0.928 32.631 31.700 0.004 0.000 0.785 58 K N 2.952 123.348 120.400 -0.005 0.000 2.160 58 K HA -0.237 4.083 4.320 0.000 0.000 0.206 58 K C 0.802 177.393 176.600 -0.014 0.000 1.047 58 K CA 1.660 57.942 56.287 -0.010 0.000 0.930 58 K CB -0.024 32.470 32.500 -0.010 0.000 0.720 58 K HN 0.365 nan 8.250 nan 0.000 0.450 59 D N 0.583 120.975 120.400 -0.013 0.000 2.103 59 D HA -0.125 4.515 4.640 0.000 0.000 0.199 59 D C 1.708 177.995 176.300 -0.022 0.000 0.978 59 D CA 1.181 55.172 54.000 -0.015 0.000 0.829 59 D CB -0.106 40.687 40.800 -0.011 0.000 0.981 59 D HN 0.357 nan 8.370 nan 0.000 0.464 60 E N 0.177 120.362 120.200 -0.026 0.000 2.106 60 E HA -0.094 4.256 4.350 0.000 0.000 0.192 60 E C 2.244 178.806 176.600 -0.064 0.000 0.984 60 E CA 0.438 56.812 56.400 -0.043 0.000 0.806 60 E CB 0.235 29.910 29.700 -0.042 0.000 0.750 60 E HN 0.041 nan 8.360 nan 0.000 0.458 61 V N 0.341 120.224 119.914 -0.052 0.000 2.307 61 V HA -0.233 3.887 4.120 0.000 0.000 0.245 61 V C 2.321 178.391 176.094 -0.040 0.000 1.045 61 V CA 1.812 64.079 62.300 -0.056 0.000 1.024 61 V CB -0.488 31.316 31.823 -0.031 0.000 0.651 61 V HN 0.238 nan 8.190 nan 0.000 0.449 62 S N -0.234 115.450 115.700 -0.027 0.000 2.383 62 S HA -0.182 4.289 4.470 0.000 0.000 0.229 62 S C 2.062 176.650 174.600 -0.021 0.000 1.030 62 S CA 1.630 59.819 58.200 -0.018 0.000 1.002 62 S CB -0.283 62.908 63.200 -0.016 0.000 0.829 62 S HN 0.616 nan 8.310 nan 0.000 0.467 63 A N 0.901 123.703 122.820 -0.029 0.000 1.929 63 A HA 0.362 4.683 4.320 0.000 0.000 0.216 63 A C 2.403 179.963 177.584 -0.039 0.000 1.176 63 A CA 1.475 53.494 52.037 -0.030 0.000 0.628 63 A CB -1.183 17.799 19.000 -0.030 0.000 0.816 63 A HN 0.667 nan 8.150 nan 0.000 0.444 64 A N -0.094 122.690 122.820 -0.060 0.000 1.933 64 A HA -0.028 4.293 4.320 0.000 0.000 0.218 64 A C 2.150 179.712 177.584 -0.036 0.000 1.175 64 A CA 1.416 53.408 52.037 -0.075 0.000 0.628 64 A CB -0.594 18.321 19.000 -0.143 0.000 0.814 64 A HN 0.460 nan 8.150 nan 0.000 0.444 65 L N -0.571 120.641 121.223 -0.019 0.000 2.017 65 L HA -0.211 4.129 4.340 0.000 0.000 0.208 65 L C 2.071 178.945 176.870 0.006 0.000 1.073 65 L CA 1.604 56.452 54.840 0.013 0.000 0.745 65 L CB -0.599 41.473 42.059 0.022 0.000 0.894 65 L HN 0.284 nan 8.230 nan 0.000 0.432 66 D N -0.407 119.989 120.400 -0.007 0.000 2.219 66 D HA -0.123 4.518 4.640 0.000 0.000 0.205 66 D C 2.365 178.656 176.300 -0.015 0.000 0.970 66 D CA 0.913 54.907 54.000 -0.010 0.000 0.851 66 D CB 0.023 40.817 40.800 -0.010 0.000 0.943 66 D HN 0.207 nan 8.370 nan 0.000 0.488 67 R N -0.010 120.476 120.500 -0.022 0.000 2.073 67 R HA -0.043 4.297 4.340 0.000 0.000 0.229 67 R C 2.318 178.594 176.300 -0.039 0.000 1.120 67 R CA 1.012 57.090 56.100 -0.036 0.000 0.967 67 R CB -0.066 30.205 30.300 -0.049 0.000 0.862 67 R HN 0.209 nan 8.270 nan 0.000 0.436 68 V N -1.606 118.303 119.914 -0.009 0.000 2.951 68 V HA 0.098 4.218 4.120 0.000 0.000 0.255 68 V C 0.857 176.971 176.094 0.034 0.000 1.088 68 V CA 0.526 62.849 62.300 0.038 0.000 1.109 68 V CB -0.114 31.778 31.823 0.115 0.000 0.724 68 V HN 0.014 nan 8.190 nan 0.000 0.471 69 M N 2.934 122.517 119.600 -0.029 0.000 2.180 69 M HA 0.398 4.879 4.480 0.000 0.000 0.358 69 M C 0.606 176.856 176.300 -0.084 0.000 1.233 69 M CA 0.270 55.490 55.300 -0.133 0.000 1.114 69 M CB 0.766 33.294 32.600 -0.120 0.000 1.594 69 M HN 0.617 nan 8.290 nan 0.000 0.467 70 S N 1.780 117.422 115.700 -0.097 0.000 2.589 70 S HA 0.196 4.666 4.470 0.000 0.000 0.265 70 S C -0.166 174.427 174.600 -0.011 0.000 1.342 70 S CA -0.699 57.489 58.200 -0.019 0.000 1.005 70 S CB 0.497 63.708 63.200 0.019 0.000 0.909 70 S HN 0.589 nan 8.310 nan 0.000 0.555 71 D N 0.965 121.376 120.400 0.018 0.000 2.390 71 D HA 0.103 4.744 4.640 0.000 0.000 0.236 71 D C 0.288 176.610 176.300 0.036 0.000 1.189 71 D CA 0.165 54.180 54.000 0.024 0.000 0.887 71 D CB 0.156 40.976 40.800 0.034 0.000 1.198 71 D HN 0.743 nan 8.370 nan 0.000 0.444 72 E N 0.666 120.886 120.200 0.034 0.000 2.417 72 E HA 0.077 4.427 4.350 0.000 0.000 0.261 72 E C -0.386 176.269 176.600 0.091 0.000 1.000 72 E CA -0.166 56.264 56.400 0.051 0.000 0.919 72 E CB 0.344 30.063 29.700 0.032 0.000 0.955 72 E HN 0.295 nan 8.360 nan 0.000 0.455 73 I N 4.870 125.531 120.570 0.151 0.000 2.342 73 I HA 0.153 4.324 4.170 0.000 0.000 0.291 73 I C -0.574 175.690 176.117 0.244 0.000 1.010 73 I CA -0.721 60.698 61.300 0.200 0.000 1.308 73 I CB 1.378 39.540 38.000 0.270 0.000 1.400 73 I HN 0.236 nan 8.210 nan 0.000 0.488 74 V N 7.325 127.348 119.914 0.182 0.000 2.448 74 V HA 0.396 4.516 4.120 0.000 0.000 0.295 74 V C 0.074 176.268 176.094 0.166 0.000 1.025 74 V CA -0.690 61.714 62.300 0.175 0.000 0.859 74 V CB 1.711 33.596 31.823 0.104 0.000 0.988 74 V HN 0.485 nan 8.190 nan 0.000 0.431 75 L N 3.995 125.338 121.223 0.199 0.000 2.326 75 L HA 0.443 4.783 4.340 0.000 0.000 0.278 75 L C 0.238 177.167 176.870 0.099 0.000 1.092 75 L CA -0.559 54.367 54.840 0.144 0.000 0.810 75 L CB 1.033 43.192 42.059 0.167 0.000 1.153 75 L HN 0.622 nan 8.230 nan 0.000 0.439 76 D N 1.720 122.163 120.400 0.072 0.000 2.369 76 D HA -0.037 4.603 4.640 0.000 0.000 0.241 76 D C 0.207 176.536 176.300 0.049 0.000 1.271 76 D CA -0.244 53.789 54.000 0.055 0.000 0.942 76 D CB 0.495 41.321 40.800 0.044 0.000 1.129 76 D HN 0.484 nan 8.370 nan 0.000 0.476 77 E N -0.310 119.914 120.200 0.040 0.000 2.868 77 E HA 0.052 4.403 4.350 0.000 0.000 0.246 77 E C 0.817 177.436 176.600 0.031 0.000 0.962 77 E CA 0.659 57.080 56.400 0.034 0.000 0.955 77 E CB -0.413 29.304 29.700 0.028 0.000 0.903 77 E HN 0.636 nan 8.360 nan 0.000 0.524 78 G N 3.581 112.398 108.800 0.029 0.000 2.168 78 G HA2 -0.343 3.617 3.960 0.000 0.000 0.257 78 G HA3 -0.343 3.617 3.960 0.000 0.000 0.257 78 G C 0.011 174.921 174.900 0.017 0.000 0.997 78 G CA 0.478 45.590 45.100 0.021 0.000 0.708 78 G HN 0.631 nan 8.290 nan 0.000 0.520 79 E N 0.244 120.457 120.200 0.021 0.000 2.331 79 E HA 0.580 4.931 4.350 0.000 0.000 0.272 79 E C 0.591 177.164 176.600 -0.044 0.000 1.036 79 E CA 0.158 56.564 56.400 0.009 0.000 0.864 79 E CB 1.114 30.830 29.700 0.027 0.000 1.035 79 E HN 0.552 nan 8.360 nan 0.000 0.408 80 A N 3.022 125.762 122.820 -0.134 0.000 2.306 80 A HA 0.435 4.755 4.320 0.000 0.000 0.330 80 A C -1.129 176.218 177.584 -0.394 0.000 1.146 80 A CA -0.501 51.333 52.037 -0.338 0.000 0.827 80 A CB 0.482 19.084 19.000 -0.662 0.000 1.178 80 A HN 0.619 nan 8.150 nan 0.000 0.490 81 F N 1.817 121.424 119.950 -0.571 0.000 2.385 81 F HA 0.554 5.081 4.527 0.001 0.000 0.360 81 F C -1.103 174.382 175.800 -0.524 0.000 1.122 81 F CA -0.390 57.266 58.000 -0.573 0.000 1.090 81 F CB 0.594 39.017 39.000 -0.961 0.000 1.150 81 F HN 0.511 nan 8.300 nan 0.000 0.472 82 Y N 7.240 127.216 120.300 -0.540 0.000 2.504 82 Y HA 0.313 4.863 4.550 0.001 0.000 0.351 82 Y C -0.299 175.311 175.900 -0.482 0.000 0.988 82 Y CA -0.647 57.195 58.100 -0.431 0.000 1.239 82 Y CB 0.692 38.923 38.460 -0.381 0.000 1.128 82 Y HN 0.465 nan 8.280 nan 0.000 0.525 83 L N 5.722 126.848 121.223 -0.161 0.000 2.295 83 L HA 0.279 4.619 4.340 0.000 0.000 0.288 83 L C -0.323 176.456 176.870 -0.150 0.000 1.079 83 L CA -0.104 54.720 54.840 -0.025 0.000 0.830 83 L CB -0.371 41.723 42.059 0.058 0.000 1.200 83 L HN 0.530 nan 8.230 nan 0.000 0.438 84 H N 5.341 124.397 119.070 -0.023 0.000 2.511 84 H HA 0.314 4.870 4.556 0.000 0.000 0.346 84 H C -2.195 173.079 175.328 -0.090 0.000 1.128 84 H CA -1.818 54.202 56.048 -0.046 0.000 1.342 84 H CB 1.044 30.780 29.762 -0.043 0.000 1.470 84 H HN 0.421 nan 8.280 nan 0.000 0.546 85 P HA -0.046 nan 4.420 nan 0.000 0.258 85 P C 0.825 178.078 177.300 -0.079 0.000 1.172 85 P CA 1.318 64.373 63.100 -0.076 0.000 0.762 85 P CB 0.180 31.867 31.700 -0.021 0.000 0.764 86 G N 1.676 110.329 108.800 -0.245 0.000 2.176 86 G HA2 -0.168 3.793 3.960 0.000 0.000 0.232 86 G HA3 -0.168 3.793 3.960 0.000 0.000 0.232 86 G C -0.083 174.835 174.900 0.030 0.000 0.986 86 G CA -0.409 44.643 45.100 -0.080 0.000 0.643 86 G HN 0.499 nan 8.290 nan 0.000 0.522 87 E N -0.123 120.038 120.200 -0.064 0.000 2.191 87 E HA 0.603 4.953 4.350 0.000 0.000 0.278 87 E C -0.358 176.356 176.600 0.189 0.000 0.972 87 E CA -0.889 55.580 56.400 0.115 0.000 0.804 87 E CB 2.284 32.078 29.700 0.157 0.000 1.110 87 E HN 0.318 nan 8.360 nan 0.000 0.394 88 L N 2.021 123.435 121.223 0.318 0.000 2.289 88 L HA 0.611 4.951 4.340 0.000 0.000 0.285 88 L C -0.862 176.315 176.870 0.511 0.000 1.049 88 L CA -0.235 54.838 54.840 0.387 0.000 0.804 88 L CB 1.074 43.230 42.059 0.161 0.000 1.195 88 L HN 0.574 nan 8.230 nan 0.000 0.428 89 A N 5.519 128.646 122.820 0.511 0.000 2.469 89 A HA 0.792 5.113 4.320 0.000 0.000 0.299 89 A C -1.442 176.327 177.584 0.309 0.000 1.098 89 A CA -0.725 51.610 52.037 0.497 0.000 0.737 89 A CB 1.225 20.544 19.000 0.532 0.000 1.312 89 A HN 0.692 nan 8.150 nan 0.000 0.414 90 L N 0.826 122.142 121.223 0.155 0.000 2.322 90 L HA 0.796 5.137 4.340 0.000 0.000 0.279 90 L C 0.481 177.266 176.870 -0.141 0.000 1.036 90 L CA -0.357 54.462 54.840 -0.035 0.000 0.807 90 L CB 1.555 43.580 42.059 -0.057 0.000 1.226 90 L HN 0.955 nan 8.230 nan 0.000 0.433 91 A N 2.546 125.163 122.820 -0.337 0.000 2.566 91 A HA 0.897 5.217 4.320 0.000 0.000 0.291 91 A C -1.491 175.823 177.584 -0.449 0.000 1.278 91 A CA -0.554 51.164 52.037 -0.531 0.000 0.711 91 A CB 2.038 20.765 19.000 -0.454 0.000 1.332 91 A HN 0.401 nan 8.150 nan 0.000 0.478 92 V N -0.043 119.607 119.914 -0.440 0.000 3.012 92 V HA 0.637 4.757 4.120 0.000 0.000 0.307 92 V C -0.070 175.903 176.094 -0.202 0.000 1.166 92 V CA 0.193 62.328 62.300 -0.276 0.000 0.974 92 V CB 2.331 34.023 31.823 -0.219 0.000 1.040 92 V HN 1.573 nan 8.190 nan 0.000 0.428 93 T N 3.038 117.517 114.554 -0.124 0.000 2.898 93 T HA 0.268 4.618 4.350 0.000 0.000 0.301 93 T C 0.971 175.643 174.700 -0.046 0.000 1.049 93 T CA 0.014 62.076 62.100 -0.063 0.000 1.095 93 T CB 1.048 69.898 68.868 -0.030 0.000 0.976 93 T HN 0.668 nan 8.240 nan 0.000 0.539 94 L N 0.561 121.772 121.223 -0.020 0.000 1.989 94 L HA 0.113 4.453 4.340 0.000 0.000 0.211 94 L C 0.871 177.745 176.870 0.006 0.000 1.071 94 L CA 1.783 56.619 54.840 -0.006 0.000 0.749 94 L CB -1.277 40.788 42.059 0.010 0.000 0.890 94 L HN 0.785 nan 8.230 nan 0.000 0.431 95 E N -0.368 119.844 120.200 0.020 0.000 2.354 95 E HA 0.258 4.608 4.350 0.000 0.000 0.269 95 E C -0.195 176.435 176.600 0.050 0.000 1.036 95 E CA 0.082 56.504 56.400 0.036 0.000 0.876 95 E CB 0.858 30.588 29.700 0.050 0.000 1.009 95 E HN 0.189 nan 8.360 nan 0.000 0.416 96 S N 1.757 117.488 115.700 0.052 0.000 2.489 96 S HA 0.553 5.023 4.470 0.000 0.000 0.291 96 S C -0.795 173.861 174.600 0.093 0.000 1.151 96 S CA -0.722 57.519 58.200 0.069 0.000 1.082 96 S CB 0.561 63.776 63.200 0.026 0.000 1.019 96 S HN 0.245 nan 8.310 nan 0.000 0.492 97 V N 3.866 123.875 119.914 0.159 0.000 2.735 97 V HA 0.587 4.707 4.120 0.000 0.000 0.310 97 V C -0.319 175.882 176.094 0.179 0.000 1.061 97 V CA -0.638 61.774 62.300 0.187 0.000 0.913 97 V CB 2.309 34.284 31.823 0.255 0.000 1.005 97 V HN 0.954 nan 8.190 nan 0.000 0.428 98 T N 5.769 120.394 114.554 0.119 0.000 2.847 98 T HA 0.585 4.936 4.350 0.000 0.000 0.291 98 T C -0.671 174.091 174.700 0.104 0.000 0.998 98 T CA -0.302 61.846 62.100 0.081 0.000 0.967 98 T CB 0.744 69.622 68.868 0.016 0.000 0.954 98 T HN 0.329 nan 8.240 nan 0.000 0.441 99 L N 5.910 127.218 121.223 0.143 0.000 2.317 99 L HA 0.525 4.866 4.340 0.000 0.000 0.281 99 L C -1.955 174.988 176.870 0.121 0.000 1.024 99 L CA -2.348 52.574 54.840 0.136 0.000 0.810 99 L CB 1.936 44.088 42.059 0.155 0.000 1.240 99 L HN 0.335 nan 8.230 nan 0.000 0.427 100 P HA 0.108 nan 4.420 nan 0.000 0.279 100 P C 0.185 177.559 177.300 0.123 0.000 1.282 100 P CA -0.403 62.771 63.100 0.124 0.000 0.788 100 P CB 0.952 32.744 31.700 0.154 0.000 1.139 101 A N 0.620 123.501 122.820 0.102 0.000 2.070 101 A HA -0.147 4.174 4.320 0.000 0.000 0.220 101 A C 1.246 178.890 177.584 0.101 0.000 1.159 101 A CA 1.791 53.883 52.037 0.092 0.000 0.656 101 A CB -1.219 17.823 19.000 0.070 0.000 0.800 101 A HN 0.659 nan 8.150 nan 0.000 0.453 102 D N -1.693 118.788 120.400 0.136 0.000 2.388 102 D HA 0.313 4.954 4.640 0.000 0.000 0.221 102 D C -0.161 176.241 176.300 0.170 0.000 1.133 102 D CA -0.183 53.910 54.000 0.156 0.000 0.831 102 D CB -0.024 40.886 40.800 0.184 0.000 0.962 102 D HN 0.235 nan 8.370 nan 0.000 0.502 103 L N 0.448 121.748 121.223 0.128 0.000 2.401 103 L HA 0.532 4.872 4.340 0.000 0.000 0.266 103 L C -1.338 175.540 176.870 0.013 0.000 0.991 103 L CA -1.143 53.726 54.840 0.049 0.000 0.818 103 L CB 2.382 44.447 42.059 0.010 0.000 1.321 103 L HN -0.123 nan 8.230 nan 0.000 0.413 104 V N 3.550 123.446 119.914 -0.030 0.000 2.628 104 V HA 0.936 5.056 4.120 0.000 0.000 0.306 104 V C 0.001 175.914 176.094 -0.301 0.000 1.045 104 V CA 0.028 62.210 62.300 -0.196 0.000 0.905 104 V CB 1.820 33.505 31.823 -0.230 0.000 0.997 104 V HN 0.858 nan 8.190 nan 0.000 0.436 105 G N 4.349 112.813 108.800 -0.561 0.000 2.420 105 G HA2 0.636 4.596 3.960 0.000 0.000 0.331 105 G HA3 0.636 4.596 3.960 0.000 0.000 0.331 105 G C -1.937 172.310 174.900 -1.087 0.000 1.168 105 G CA -0.617 44.096 45.100 -0.644 0.000 0.936 105 G HN 0.722 nan 8.290 nan 0.000 0.479 106 W N 1.120 122.112 121.300 -0.513 0.000 2.683 106 W HA 0.496 5.157 4.660 0.000 0.000 0.329 106 W C -0.623 175.653 176.519 -0.405 0.000 1.037 106 W CA -0.864 56.166 57.345 -0.525 0.000 1.232 106 W CB 2.173 31.335 29.460 -0.497 0.000 1.390 106 W HN 0.409 nan 8.180 nan 0.000 0.465 107 L N 5.095 126.241 121.223 -0.129 0.000 2.260 107 L HA 0.436 4.777 4.340 0.000 0.000 0.289 107 L C -0.404 176.558 176.870 0.153 0.000 1.057 107 L CA 0.305 55.119 54.840 -0.043 0.000 0.811 107 L CB -0.030 41.961 42.059 -0.113 0.000 1.184 107 L HN 0.305 nan 8.230 nan 0.000 0.429 108 D N 3.210 123.676 120.400 0.110 0.000 2.326 108 D HA 0.481 5.122 4.640 0.000 0.000 0.248 108 D C 0.247 176.621 176.300 0.123 0.000 1.001 108 D CA -0.161 53.924 54.000 0.140 0.000 0.961 108 D CB 1.769 42.620 40.800 0.085 0.000 1.183 108 D HN 0.651 nan 8.370 nan 0.000 0.502 109 G N 0.023 108.899 108.800 0.128 0.000 2.928 109 G HA2 0.429 4.390 3.960 0.000 0.000 0.163 109 G HA3 0.429 4.390 3.960 0.000 0.000 0.163 109 G C -0.317 174.622 174.900 0.066 0.000 1.573 109 G CA -0.304 44.857 45.100 0.102 0.000 1.084 109 G HN 0.347 nan 8.290 nan 0.000 0.569 110 R N -1.312 119.218 120.500 0.050 0.000 2.651 110 R HA 0.389 4.729 4.340 0.000 0.000 0.278 110 R C 0.652 176.965 176.300 0.021 0.000 1.010 110 R CA -0.451 55.668 56.100 0.032 0.000 0.896 110 R CB 1.862 32.179 30.300 0.030 0.000 1.211 110 R HN 0.458 nan 8.270 nan 0.000 0.456 111 S N 0.643 116.352 115.700 0.015 0.000 2.383 111 S HA -0.144 4.326 4.470 0.000 0.000 0.229 111 S C 1.370 175.972 174.600 0.004 0.000 1.030 111 S CA 2.045 60.250 58.200 0.008 0.000 1.002 111 S CB 0.038 63.241 63.200 0.005 0.000 0.829 111 S HN 0.635 nan 8.310 nan 0.000 0.467 112 S N 1.213 116.915 115.700 0.004 0.000 2.399 112 S HA 0.034 4.504 4.470 0.000 0.000 0.231 112 S C 1.686 176.283 174.600 -0.005 0.000 1.022 112 S CA 1.190 59.389 58.200 -0.000 0.000 0.983 112 S CB -0.331 62.869 63.200 0.000 0.000 0.803 112 S HN 0.473 nan 8.310 nan 0.000 0.480 113 L N 0.805 122.027 121.223 -0.002 0.000 2.162 113 L HA 0.058 4.399 4.340 0.000 0.000 0.205 113 L C 2.791 179.657 176.870 -0.007 0.000 1.086 113 L CA 0.845 55.680 54.840 -0.009 0.000 0.778 113 L CB -0.732 41.326 42.059 -0.000 0.000 0.928 113 L HN 0.285 nan 8.230 nan 0.000 0.446 114 A N 0.676 123.497 122.820 0.002 0.000 1.917 114 A HA -0.236 4.084 4.320 0.000 0.000 0.219 114 A C 2.292 179.874 177.584 -0.003 0.000 1.182 114 A CA 1.697 53.735 52.037 0.001 0.000 0.633 114 A CB -0.544 18.457 19.000 0.002 0.000 0.819 114 A HN 0.366 nan 8.150 nan 0.000 0.448 115 R N -0.878 119.619 120.500 -0.005 0.000 2.339 115 R HA 0.188 4.528 4.340 0.000 0.000 0.199 115 R C 0.654 176.948 176.300 -0.011 0.000 1.018 115 R CA 0.487 56.583 56.100 -0.007 0.000 1.036 115 R CB -0.167 30.130 30.300 -0.006 0.000 0.899 115 R HN 0.488 nan 8.270 nan 0.000 0.473 116 L N -1.004 120.209 121.223 -0.016 0.000 2.808 116 L HA 0.309 4.650 4.340 0.000 0.000 0.246 116 L C 0.872 177.726 176.870 -0.028 0.000 1.153 116 L CA -0.002 54.824 54.840 -0.024 0.000 0.956 116 L CB 0.903 42.942 42.059 -0.034 0.000 1.270 116 L HN 0.339 nan 8.230 nan 0.000 0.528 117 G N 1.227 110.018 108.800 -0.015 0.000 2.148 117 G HA2 -0.302 3.658 3.960 0.000 0.000 0.254 117 G HA3 -0.302 3.658 3.960 0.000 0.000 0.254 117 G C -0.063 174.832 174.900 -0.007 0.000 0.981 117 G CA 0.024 45.120 45.100 -0.006 0.000 0.670 117 G HN 0.185 nan 8.290 nan 0.000 0.528 118 L N 1.738 122.950 121.223 -0.018 0.000 2.342 118 L HA 0.686 5.027 4.340 0.000 0.000 0.285 118 L C 0.779 177.680 176.870 0.051 0.000 1.095 118 L CA -0.203 54.630 54.840 -0.012 0.000 0.843 118 L CB 0.248 42.266 42.059 -0.070 0.000 1.201 118 L HN 0.255 nan 8.230 nan 0.000 0.445 119 M N 5.122 124.787 119.600 0.108 0.000 2.216 119 M HA 0.215 4.695 4.480 0.000 0.000 0.356 119 M C 1.001 177.446 176.300 0.242 0.000 1.205 119 M CA -0.355 55.011 55.300 0.108 0.000 1.122 119 M CB 1.441 34.099 32.600 0.097 0.000 1.571 119 M HN 0.563 nan 8.290 nan 0.000 0.464 120 V N -0.697 119.323 119.914 0.178 0.000 3.605 120 V HA 0.270 4.390 4.120 0.000 0.000 0.284 120 V C -0.236 175.931 176.094 0.122 0.000 1.386 120 V CA 0.397 62.853 62.300 0.260 0.000 1.053 120 V CB -1.031 30.961 31.823 0.280 0.000 0.857 120 V HN 1.031 nan 8.190 nan 0.000 0.436 121 H N -2.544 116.538 119.070 0.019 0.000 3.008 121 H HA 0.779 5.335 4.556 0.000 0.000 0.354 121 H C -1.607 173.712 175.328 -0.015 0.000 1.252 121 H CA -0.969 55.060 56.048 -0.033 0.000 1.117 121 H CB 1.865 31.602 29.762 -0.042 0.000 1.857 121 H HN -0.131 nan 8.280 nan 0.000 0.547 122 V N 2.838 122.781 119.914 0.048 0.000 2.235 122 V HA 0.183 4.303 4.120 0.000 0.000 0.266 122 V C 0.209 176.343 176.094 0.067 0.000 1.055 122 V CA -0.090 62.201 62.300 -0.016 0.000 0.844 122 V CB 0.015 31.830 31.823 -0.014 0.000 1.097 122 V HN 1.232 nan 8.190 nan 0.000 0.453 123 T N 1.046 115.655 114.554 0.092 0.000 3.213 123 T HA -0.155 4.195 4.350 0.000 0.000 0.427 123 T C 0.087 174.898 174.700 0.185 0.000 0.772 123 T CA 0.838 63.040 62.100 0.171 0.000 2.150 123 T CB -1.187 67.715 68.868 0.057 0.000 1.655 123 T HN 1.988 nan 8.240 nan 0.000 0.584 124 A N 2.000 124.972 122.820 0.253 0.000 2.599 124 A HA 0.631 4.951 4.320 0.000 0.000 0.300 124 A C 0.068 177.626 177.584 -0.043 0.000 1.151 124 A CA -0.209 51.877 52.037 0.082 0.000 0.883 124 A CB 0.077 19.090 19.000 0.021 0.000 1.480 124 A HN 1.299 nan 8.150 nan 0.000 0.401 125 H N -0.410 118.471 119.070 -0.316 0.000 2.916 125 H HA 0.447 5.003 4.556 0.000 0.000 0.262 125 H C 0.387 175.518 175.328 -0.328 0.000 1.178 125 H CA -0.380 55.394 56.048 -0.456 0.000 1.090 125 H CB 0.287 29.522 29.762 -0.878 0.000 1.657 125 H HN 0.446 nan 8.280 nan 0.000 0.601 126 R N 2.006 122.229 120.500 -0.461 0.000 2.267 126 R HA 0.192 4.532 4.340 0.000 0.000 0.319 126 R C -0.755 175.062 176.300 -0.805 0.000 1.067 126 R CA -0.610 54.944 56.100 -0.910 0.000 0.936 126 R CB 0.466 30.318 30.300 -0.747 0.000 1.006 126 R HN 0.272 nan 8.270 nan 0.000 0.452 127 I N 4.545 124.578 120.570 -0.895 0.000 2.307 127 I HA 0.188 4.358 4.170 0.000 0.000 0.289 127 I C 0.141 175.909 176.117 -0.582 0.000 1.021 127 I CA -0.565 60.273 61.300 -0.770 0.000 1.224 127 I CB 0.962 38.584 38.000 -0.630 0.000 1.376 127 I HN 0.522 nan 8.210 nan 0.000 0.470 128 D N 8.339 128.459 120.400 -0.467 0.000 2.344 128 D HA 0.228 4.868 4.640 0.000 0.000 0.244 128 D C -2.189 174.088 176.300 -0.039 0.000 1.134 128 D CA -1.038 52.816 54.000 -0.244 0.000 0.930 128 D CB 0.935 41.638 40.800 -0.163 0.000 1.175 128 D HN 0.253 nan 8.370 nan 0.000 0.437 129 P HA 0.025 nan 4.420 nan 0.000 0.261 129 P C 0.780 178.172 177.300 0.155 0.000 1.183 129 P CA 0.433 63.580 63.100 0.078 0.000 0.761 129 P CB 0.511 32.252 31.700 0.067 0.000 0.785 130 G N 2.443 111.340 108.800 0.160 0.000 2.195 130 G HA2 -0.220 3.740 3.960 0.000 0.000 0.246 130 G HA3 -0.220 3.740 3.960 0.000 0.000 0.246 130 G C 0.019 175.051 174.900 0.220 0.000 0.984 130 G CA -0.301 44.902 45.100 0.172 0.000 0.633 130 G HN 0.621 nan 8.290 nan 0.000 0.525 131 W N 1.733 123.064 121.300 0.052 0.000 2.257 131 W HA 0.500 5.160 4.660 0.000 0.000 0.337 131 W C -0.115 176.420 176.519 0.027 0.000 1.321 131 W CA 1.050 58.397 57.345 0.003 0.000 1.267 131 W CB 0.901 30.262 29.460 -0.164 0.000 1.187 131 W HN 0.404 nan 8.180 nan 0.000 0.565 132 S N 4.435 119.614 115.700 -0.870 0.000 2.776 132 S HA 0.692 5.162 4.470 0.000 0.000 0.284 132 S C -0.502 173.545 174.600 -0.921 0.000 1.160 132 S CA 0.256 58.074 58.200 -0.638 0.000 1.051 132 S CB 0.471 63.491 63.200 -0.299 0.000 1.037 132 S HN 1.044 nan 8.310 nan 0.000 0.485 133 G N 2.232 110.683 108.800 -0.582 0.000 2.347 133 G HA2 0.270 4.230 3.960 0.000 0.000 0.303 133 G HA3 0.270 4.230 3.960 0.000 0.000 0.303 133 G C -0.778 174.239 174.900 0.196 0.000 1.481 133 G CA -0.542 44.397 45.100 -0.268 0.000 0.914 133 G HN 0.871 nan 8.290 nan 0.000 0.638 134 C N 0.147 119.536 119.300 0.148 0.000 2.676 134 C HA 0.451 4.911 4.460 0.000 0.000 0.416 134 C C 1.144 176.280 174.990 0.243 0.000 1.299 134 C CA -0.088 59.026 59.018 0.159 0.000 2.048 134 C CB -0.730 27.043 27.740 0.054 0.000 2.713 134 C HN 0.495 nan 8.230 nan 0.000 0.624 135 I N 2.694 123.324 120.570 0.100 0.000 2.325 135 I HA 0.186 4.356 4.170 0.000 0.000 0.291 135 I C 0.060 176.101 176.117 -0.128 0.000 1.019 135 I CA -0.021 61.246 61.300 -0.054 0.000 1.302 135 I CB 0.672 38.580 38.000 -0.153 0.000 1.401 135 I HN 0.360 nan 8.210 nan 0.000 0.485 136 V N 7.891 127.702 119.914 -0.172 0.000 2.508 136 V HA 0.146 4.267 4.120 0.000 0.000 0.281 136 V C 0.284 176.208 176.094 -0.284 0.000 1.041 136 V CA -0.194 61.972 62.300 -0.223 0.000 1.016 136 V CB 0.758 32.452 31.823 -0.214 0.000 0.984 136 V HN 0.436 nan 8.190 nan 0.000 0.478 137 L N 4.821 125.824 121.223 -0.368 0.000 2.295 137 L HA 0.722 5.062 4.340 0.000 0.000 0.285 137 L C 0.376 176.949 176.870 -0.494 0.000 1.035 137 L CA -0.460 54.076 54.840 -0.506 0.000 0.806 137 L CB 1.409 42.952 42.059 -0.860 0.000 1.214 137 L HN 0.663 nan 8.230 nan 0.000 0.426 138 A N 4.302 126.943 122.820 -0.298 0.000 2.280 138 A HA 0.607 4.928 4.320 0.000 0.000 0.320 138 A C -0.732 176.832 177.584 -0.032 0.000 1.366 138 A CA -0.274 51.702 52.037 -0.102 0.000 0.938 138 A CB -0.198 18.801 19.000 -0.002 0.000 1.157 138 A HN 0.584 nan 8.150 nan 0.000 0.536 139 F N 1.548 121.574 119.950 0.126 0.000 2.394 139 F HA 0.451 4.978 4.527 0.000 0.000 0.340 139 F C -0.139 175.787 175.800 0.210 0.000 1.105 139 F CA -0.375 57.705 58.000 0.133 0.000 1.124 139 F CB 1.292 40.364 39.000 0.119 0.000 1.145 139 F HN 0.618 nan 8.300 nan 0.000 0.505 140 Y N 3.717 124.176 120.300 0.265 0.000 2.373 140 Y HA 0.297 4.847 4.550 0.001 0.000 0.336 140 Y C -0.840 175.120 175.900 0.100 0.000 0.979 140 Y CA -1.259 56.931 58.100 0.151 0.000 1.080 140 Y CB 1.065 39.570 38.460 0.075 0.000 1.190 140 Y HN 0.488 nan 8.280 nan 0.000 0.446 141 N N 2.895 121.281 118.700 -0.522 0.000 2.437 141 N HA 0.077 4.818 4.740 0.000 0.000 0.243 141 N C 0.184 175.383 175.510 -0.518 0.000 1.041 141 N CA 0.390 53.214 53.050 -0.376 0.000 0.940 141 N CB 1.109 39.445 38.487 -0.252 0.000 1.133 141 N HN 0.685 nan 8.380 nan 0.000 0.506 142 S N 1.081 116.686 115.700 -0.160 0.000 2.575 142 S HA 0.231 4.702 4.470 0.000 0.000 0.215 142 S C 1.007 175.608 174.600 0.002 0.000 0.966 142 S CA -0.231 57.990 58.200 0.035 0.000 0.911 142 S CB 0.045 63.355 63.200 0.184 0.000 0.780 142 S HN 0.433 nan 8.310 nan 0.000 0.514 143 G N 1.103 109.876 108.800 -0.046 0.000 2.531 143 G HA2 0.462 4.422 3.960 0.000 0.000 0.281 143 G HA3 0.462 4.422 3.960 0.000 0.000 0.281 143 G C 0.378 175.261 174.900 -0.028 0.000 1.382 143 G CA -0.681 44.401 45.100 -0.030 0.000 1.045 143 G HN 0.147 nan 8.290 nan 0.000 0.533 144 K N -1.221 119.167 120.400 -0.021 0.000 2.360 144 K HA 0.299 4.620 4.320 0.000 0.000 0.196 144 K C -0.065 176.527 176.600 -0.013 0.000 1.049 144 K CA 0.067 56.346 56.287 -0.012 0.000 1.049 144 K CB 0.467 32.962 32.500 -0.007 0.000 0.881 144 K HN 0.149 nan 8.250 nan 0.000 0.542 145 L N 1.413 122.620 121.223 -0.026 0.000 2.370 145 L HA 0.377 4.718 4.340 0.000 0.000 0.266 145 L C -2.571 174.262 176.870 -0.060 0.000 1.002 145 L CA -2.196 52.627 54.840 -0.030 0.000 0.818 145 L CB 1.963 44.005 42.059 -0.029 0.000 1.325 145 L HN -0.205 nan 8.230 nan 0.000 0.418 146 P HA 0.104 nan 4.420 nan 0.000 0.265 146 P C -1.244 175.973 177.300 -0.138 0.000 1.187 146 P CA 0.252 63.229 63.100 -0.204 0.000 0.766 146 P CB 0.286 31.778 31.700 -0.347 0.000 0.820 147 L N 1.821 122.951 121.223 -0.156 0.000 2.356 147 L HA 0.623 4.963 4.340 0.000 0.000 0.277 147 L C 0.288 177.061 176.870 -0.161 0.000 0.996 147 L CA -1.119 53.644 54.840 -0.129 0.000 0.822 147 L CB 1.895 43.873 42.059 -0.137 0.000 1.256 147 L HN 0.295 nan 8.230 nan 0.000 0.413 148 A N 5.358 128.077 122.820 -0.169 0.000 2.309 148 A HA 0.675 4.995 4.320 0.000 0.000 0.290 148 A C -0.375 177.071 177.584 -0.231 0.000 1.206 148 A CA -0.331 51.507 52.037 -0.332 0.000 0.850 148 A CB 0.158 18.953 19.000 -0.343 0.000 1.118 148 A HN 0.670 nan 8.150 nan 0.000 0.523 149 L N 3.254 124.353 121.223 -0.207 0.000 2.295 149 L HA 0.583 4.923 4.340 0.000 0.000 0.285 149 L C 0.296 177.136 176.870 -0.050 0.000 1.035 149 L CA -0.411 54.374 54.840 -0.091 0.000 0.806 149 L CB 1.268 43.315 42.059 -0.019 0.000 1.214 149 L HN 0.728 nan 8.230 nan 0.000 0.426 150 R N 2.794 123.297 120.500 0.005 0.000 2.561 150 R HA 0.443 4.783 4.340 0.000 0.000 0.297 150 R C -2.621 173.739 176.300 0.100 0.000 0.969 150 R CA -2.075 54.045 56.100 0.034 0.000 0.879 150 R CB 1.938 32.234 30.300 -0.006 0.000 1.178 150 R HN 0.287 nan 8.270 nan 0.000 0.445 151 P HA -0.051 nan 4.420 nan 0.000 0.264 151 P C 0.729 178.072 177.300 0.072 0.000 1.183 151 P CA 1.072 64.247 63.100 0.126 0.000 0.763 151 P CB 0.572 32.350 31.700 0.129 0.000 0.807 152 G N 1.941 110.776 108.800 0.058 0.000 2.213 152 G HA2 -0.250 3.710 3.960 0.000 0.000 0.236 152 G HA3 -0.250 3.710 3.960 0.000 0.000 0.236 152 G C 0.219 175.143 174.900 0.039 0.000 0.991 152 G CA 0.219 45.344 45.100 0.042 0.000 0.629 152 G HN 0.677 nan 8.290 nan 0.000 0.517 153 M N 0.966 120.593 119.600 0.044 0.000 2.248 153 M HA 0.629 5.110 4.480 0.000 0.000 0.337 153 M C 0.566 176.890 176.300 0.041 0.000 1.121 153 M CA -0.226 55.094 55.300 0.034 0.000 1.155 153 M CB 0.486 33.101 32.600 0.026 0.000 1.514 153 M HN 0.029 nan 8.290 nan 0.000 0.452 154 L N 3.267 124.510 121.223 0.033 0.000 2.534 154 L HA 0.031 4.371 4.340 0.000 0.000 0.271 154 L C 0.652 177.550 176.870 0.047 0.000 1.178 154 L CA 0.024 54.887 54.840 0.038 0.000 0.907 154 L CB 0.368 42.445 42.059 0.030 0.000 1.164 154 L HN 0.853 nan 8.230 nan 0.000 0.482 155 I N 1.406 122.016 120.570 0.068 0.000 4.456 155 I HA 0.415 4.585 4.170 0.000 0.000 0.329 155 I C 0.659 176.843 176.117 0.110 0.000 1.313 155 I CA 0.292 61.656 61.300 0.107 0.000 1.205 155 I CB 0.819 38.923 38.000 0.173 0.000 1.179 155 I HN 0.614 nan 8.210 nan 0.000 0.419 156 G N 0.127 108.972 108.800 0.075 0.000 2.342 156 G HA2 0.672 4.632 3.960 0.000 0.000 0.297 156 G HA3 0.672 4.632 3.960 0.000 0.000 0.297 156 G C -1.967 172.956 174.900 0.038 0.000 1.313 156 G CA -0.080 45.059 45.100 0.065 0.000 0.830 156 G HN 0.335 nan 8.290 nan 0.000 0.506 157 A N -0.700 122.134 122.820 0.024 0.000 2.475 157 A HA 0.855 5.175 4.320 0.000 0.000 0.301 157 A C -1.090 176.460 177.584 -0.056 0.000 1.059 157 A CA -0.537 51.499 52.037 -0.002 0.000 0.710 157 A CB 1.433 20.437 19.000 0.007 0.000 1.288 157 A HN 0.934 nan 8.150 nan 0.000 0.408 158 L N 1.890 123.044 121.223 -0.114 0.000 2.329 158 L HA 0.683 5.024 4.340 0.000 0.000 0.279 158 L C 0.475 177.078 176.870 -0.446 0.000 1.014 158 L CA -0.481 54.163 54.840 -0.327 0.000 0.814 158 L CB 2.143 43.957 42.059 -0.409 0.000 1.257 158 L HN 0.860 nan 8.230 nan 0.000 0.424 159 S N 1.113 116.488 115.700 -0.541 0.000 2.638 159 S HA 0.832 5.302 4.470 0.000 0.000 0.302 159 S C -0.962 173.217 174.600 -0.701 0.000 1.096 159 S CA -0.701 57.233 58.200 -0.445 0.000 0.953 159 S CB 1.762 64.887 63.200 -0.126 0.000 1.107 159 S HN 0.286 nan 8.310 nan 0.000 0.503 160 F N -0.028 119.908 119.950 -0.023 0.000 2.569 160 F HA 0.595 5.122 4.527 0.000 0.000 0.312 160 F C 0.017 175.758 175.800 -0.099 0.000 1.109 160 F CA -0.551 57.389 58.000 -0.101 0.000 0.919 160 F CB 2.230 41.087 39.000 -0.238 0.000 1.211 160 F HN 0.757 nan 8.300 nan 0.000 0.446 161 E N 4.139 124.404 120.200 0.108 0.000 2.255 161 E HA 0.426 4.777 4.350 0.000 0.000 0.256 161 E C -2.776 173.830 176.600 0.010 0.000 0.887 161 E CA -2.540 53.906 56.400 0.075 0.000 0.782 161 E CB 1.975 31.800 29.700 0.209 0.000 1.214 161 E HN 0.167 nan 8.360 nan 0.000 0.417 162 P HA -0.043 nan 4.420 nan 0.000 0.266 162 P C -0.581 176.760 177.300 0.068 0.000 1.193 162 P CA 0.394 63.501 63.100 0.011 0.000 0.770 162 P CB 0.519 32.259 31.700 0.066 0.000 0.836 163 L N 1.409 122.686 121.223 0.090 0.000 2.454 163 L HA 0.199 4.539 4.340 0.000 0.000 0.256 163 L C 1.843 178.763 176.870 0.084 0.000 1.136 163 L CA -0.199 54.693 54.840 0.086 0.000 0.804 163 L CB 0.587 42.695 42.059 0.082 0.000 1.181 163 L HN 0.412 nan 8.230 nan 0.000 0.469 164 S N -0.884 114.858 115.700 0.070 0.000 2.447 164 S HA 0.084 4.555 4.470 0.000 0.000 0.233 164 S C 0.635 175.272 174.600 0.062 0.000 1.006 164 S CA 0.430 58.667 58.200 0.061 0.000 0.957 164 S CB -0.188 63.042 63.200 0.050 0.000 0.773 164 S HN 0.887 nan 8.310 nan 0.000 0.507 165 G N 0.758 109.598 108.800 0.066 0.000 2.550 165 G HA2 0.527 4.487 3.960 0.000 0.000 0.293 165 G HA3 0.527 4.487 3.960 0.000 0.000 0.293 165 G C -3.507 171.435 174.900 0.070 0.000 1.402 165 G CA -1.181 43.958 45.100 0.065 0.000 0.784 165 G HN 0.049 nan 8.290 nan 0.000 0.482 166 P HA 0.413 nan 4.420 nan 0.000 0.271 166 P C 0.257 177.591 177.300 0.057 0.000 1.226 166 P CA 0.202 63.342 63.100 0.067 0.000 0.765 166 P CB 1.017 32.749 31.700 0.054 0.000 0.835 167 A N 3.853 126.710 122.820 0.062 0.000 2.540 167 A HA 0.068 4.389 4.320 0.000 0.000 0.239 167 A C 1.551 179.163 177.584 0.047 0.000 1.061 167 A CA -0.192 51.878 52.037 0.056 0.000 0.758 167 A CB -0.165 18.873 19.000 0.063 0.000 0.991 167 A HN 0.424 nan 8.150 nan 0.000 0.502 168 V N 2.915 122.853 119.914 0.039 0.000 2.591 168 V HA -0.053 4.067 4.120 0.000 0.000 0.249 168 V C 1.405 177.517 176.094 0.029 0.000 1.053 168 V CA 1.693 64.011 62.300 0.030 0.000 1.068 168 V CB -0.620 31.218 31.823 0.025 0.000 0.689 168 V HN 0.798 nan 8.190 nan 0.000 0.462 169 R N 0.674 121.195 120.500 0.035 0.000 2.748 169 R HA 0.286 4.626 4.340 0.000 0.000 0.283 169 R C -2.526 173.806 176.300 0.053 0.000 1.507 169 R CA -1.266 54.854 56.100 0.032 0.000 1.666 169 R CB 0.737 31.053 30.300 0.026 0.000 1.237 169 R HN 0.359 nan 8.270 nan 0.000 0.633 170 P HA -0.072 nan 4.420 nan 0.000 0.272 170 P C 0.165 177.540 177.300 0.125 0.000 1.240 170 P CA -0.291 62.871 63.100 0.103 0.000 0.791 170 P CB 0.847 32.600 31.700 0.089 0.000 0.978 171 Y N 1.822 122.160 120.300 0.062 0.000 2.181 171 Y HA -0.249 4.301 4.550 0.000 0.000 0.288 171 Y C 2.307 178.237 175.900 0.051 0.000 1.146 171 Y CA 2.452 60.605 58.100 0.087 0.000 1.164 171 Y CB -0.520 38.047 38.460 0.178 0.000 0.982 171 Y HN 0.403 nan 8.280 nan 0.000 0.515 172 N N 0.224 118.989 118.700 0.108 0.000 2.381 172 N HA -0.164 4.577 4.740 0.000 0.000 0.182 172 N C 1.363 176.840 175.510 -0.055 0.000 1.025 172 N CA 1.357 54.407 53.050 0.000 0.000 0.888 172 N CB -0.485 38.011 38.487 0.014 0.000 0.965 172 N HN 0.414 nan 8.380 nan 0.000 0.438 173 R N -0.300 120.174 120.500 -0.043 0.000 2.308 173 R HA 0.207 4.547 4.340 0.000 0.000 0.202 173 R C 0.405 176.660 176.300 -0.074 0.000 0.898 173 R CA -0.369 55.702 56.100 -0.049 0.000 1.046 173 R CB 0.464 30.752 30.300 -0.020 0.000 1.026 173 R HN 0.085 nan 8.270 nan 0.000 0.512 174 R N 2.475 122.907 120.500 -0.114 0.000 2.343 174 R HA -0.032 4.308 4.340 0.000 0.000 0.326 174 R C 0.966 177.178 176.300 -0.147 0.000 1.055 174 R CA 0.080 56.105 56.100 -0.125 0.000 0.961 174 R CB 0.536 30.739 30.300 -0.160 0.000 0.978 174 R HN 0.347 nan 8.270 nan 0.000 0.443 175 E N 2.379 122.520 120.200 -0.098 0.000 2.268 175 E HA -0.189 4.161 4.350 0.000 0.000 0.195 175 E C 0.239 176.777 176.600 -0.103 0.000 0.995 175 E CA 1.085 57.429 56.400 -0.094 0.000 0.836 175 E CB 0.107 29.768 29.700 -0.064 0.000 0.763 175 E HN 0.607 nan 8.360 nan 0.000 0.491 176 D N 1.386 121.725 120.400 -0.102 0.000 2.342 176 D HA 0.118 4.758 4.640 0.000 0.000 0.221 176 D C 0.171 176.390 176.300 -0.134 0.000 1.101 176 D CA -0.219 53.723 54.000 -0.097 0.000 0.837 176 D CB 0.088 40.852 40.800 -0.060 0.000 0.938 176 D HN 0.200 nan 8.370 nan 0.000 0.508 177 A N 0.871 123.555 122.820 -0.227 0.000 2.488 177 A HA 0.135 4.455 4.320 0.000 0.000 0.249 177 A C 1.140 178.577 177.584 -0.244 0.000 1.083 177 A CA -0.244 51.571 52.037 -0.370 0.000 0.768 177 A CB 0.504 18.967 19.000 -0.894 0.000 1.017 177 A HN 0.118 nan 8.150 nan 0.000 0.496 178 K N 1.042 121.343 120.400 -0.165 0.000 2.166 178 K HA 0.027 4.347 4.320 0.000 0.000 0.201 178 K C -0.275 176.112 176.600 -0.355 0.000 1.052 178 K CA 1.329 57.393 56.287 -0.371 0.000 0.969 178 K CB 0.087 32.150 32.500 -0.729 0.000 0.761 178 K HN 0.826 nan 8.250 nan 0.000 0.459 179 Y N 0.908 121.402 120.300 0.324 0.000 2.734 179 Y HA 0.266 4.816 4.550 0.000 0.000 0.278 179 Y C -0.290 175.797 175.900 0.312 0.000 1.108 179 Y CA -0.828 57.492 58.100 0.368 0.000 1.211 179 Y CB 0.309 39.060 38.460 0.485 0.000 1.182 179 Y HN -0.243 nan 8.280 nan 0.000 0.547 180 R N 0.806 121.446 120.500 0.234 0.000 2.643 180 R HA -0.011 4.329 4.340 0.000 0.000 0.270 180 R C 0.695 176.919 176.300 -0.126 0.000 1.061 180 R CA 0.093 56.187 56.100 -0.011 0.000 1.107 180 R CB 0.064 30.323 30.300 -0.068 0.000 0.999 180 R HN 0.294 nan 8.270 nan 0.000 0.460 181 N N 0.904 119.430 118.700 -0.290 0.000 2.681 181 N HA -0.258 4.482 4.740 0.000 0.000 0.250 181 N C -0.628 174.802 175.510 -0.133 0.000 1.133 181 N CA 1.019 53.934 53.050 -0.225 0.000 0.732 181 N CB -0.737 37.669 38.487 -0.134 0.000 1.107 181 N HN 0.667 nan 8.380 nan 0.000 0.559 182 Q N 0.027 119.769 119.800 -0.097 0.000 2.398 182 Q HA -0.120 4.220 4.340 0.000 0.000 0.329 182 Q C 0.238 176.256 176.000 0.029 0.000 1.079 182 Q CA 1.033 56.871 55.803 0.058 0.000 1.041 182 Q CB 0.350 29.233 28.738 0.240 0.000 1.084 182 Q HN 0.406 nan 8.270 nan 0.000 0.386 183 Q N 2.440 122.257 119.800 0.028 0.000 2.086 183 Q HA 0.267 4.607 4.340 0.000 0.000 0.220 183 Q C -0.334 175.664 176.000 -0.004 0.000 0.792 183 Q CA 0.346 56.151 55.803 0.004 0.000 1.062 183 Q CB 1.750 30.483 28.738 -0.008 0.000 1.198 183 Q HN 0.857 nan 8.270 nan 0.000 0.466 184 G N 0.016 108.814 108.800 -0.004 0.000 2.578 184 G HA2 0.456 4.416 3.960 0.000 0.000 0.302 184 G HA3 0.456 4.416 3.960 0.000 0.000 0.302 184 G C -1.496 173.368 174.900 -0.060 0.000 1.243 184 G CA -0.176 44.903 45.100 -0.036 0.000 0.843 184 G HN -0.006 nan 8.290 nan 0.000 0.486 185 A N 0.447 123.213 122.820 -0.089 0.000 3.037 185 A HA 0.550 4.870 4.320 0.000 0.000 0.272 185 A C 0.259 177.808 177.584 -0.058 0.000 1.723 185 A CA -0.162 51.807 52.037 -0.113 0.000 1.413 185 A CB -0.784 18.124 19.000 -0.154 0.000 1.112 185 A HN 0.892 nan 8.150 nan 0.000 0.606 186 V N 2.081 121.982 119.914 -0.021 0.000 2.521 186 V HA 0.323 4.444 4.120 0.000 0.000 0.286 186 V C 1.137 177.260 176.094 0.048 0.000 1.034 186 V CA 0.198 62.524 62.300 0.042 0.000 1.045 186 V CB 0.556 32.457 31.823 0.131 0.000 0.974 186 V HN 0.865 nan 8.190 nan 0.000 0.480 187 A N 4.524 127.375 122.820 0.053 0.000 2.346 187 A HA 0.410 4.731 4.320 0.000 0.000 0.252 187 A C 0.831 178.516 177.584 0.168 0.000 1.089 187 A CA 0.055 52.129 52.037 0.063 0.000 0.797 187 A CB 0.229 19.240 19.000 0.017 0.000 1.047 187 A HN 0.924 nan 8.150 nan 0.000 0.494 188 S N -0.650 115.154 115.700 0.174 0.000 2.642 188 S HA -0.001 4.469 4.470 0.000 0.000 0.308 188 S C 0.754 175.478 174.600 0.207 0.000 1.255 188 S CA 0.334 58.676 58.200 0.237 0.000 1.057 188 S CB -0.171 63.139 63.200 0.183 0.000 0.785 188 S HN 0.546 nan 8.310 nan 0.000 0.500 189 R N 3.757 124.394 120.500 0.229 0.000 2.791 189 R HA 0.264 4.604 4.340 0.000 0.000 0.357 189 R C 1.147 177.458 176.300 0.018 0.000 1.173 189 R CA -0.296 55.819 56.100 0.025 0.000 1.060 189 R CB -0.076 30.100 30.300 -0.205 0.000 1.406 189 R HN 0.646 nan 8.270 nan 0.000 0.580 190 I N 2.260 122.879 120.570 0.081 0.000 2.423 190 I HA -0.284 3.886 4.170 0.000 0.000 0.254 190 I C 1.646 177.779 176.117 0.027 0.000 1.151 190 I CA 1.648 62.985 61.300 0.063 0.000 1.421 190 I CB 0.003 38.049 38.000 0.077 0.000 1.079 190 I HN 0.291 nan 8.210 nan 0.000 0.431 191 D N -0.017 120.392 120.400 0.015 0.000 2.378 191 D HA -0.227 4.413 4.640 0.000 0.000 0.222 191 D C 1.623 177.914 176.300 -0.014 0.000 0.980 191 D CA 0.938 54.938 54.000 -0.001 0.000 0.907 191 D CB -0.475 40.322 40.800 -0.005 0.000 0.899 191 D HN 0.377 nan 8.370 nan 0.000 0.527 192 K N 0.034 120.418 120.400 -0.027 0.000 2.374 192 K HA 0.047 4.367 4.320 0.000 0.000 0.196 192 K C 0.141 176.722 176.600 -0.032 0.000 1.023 192 K CA -0.441 55.821 56.287 -0.042 0.000 1.103 192 K CB 0.500 32.953 32.500 -0.078 0.000 0.848 192 K HN 0.057 nan 8.250 nan 0.000 0.528 193 D N 0.000 120.392 120.400 -0.013 0.000 6.856 193 D HA 0.000 4.640 4.640 0.000 0.000 0.175 193 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 193 D CB 0.000 40.809 40.800 0.014 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683