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 3hye_1_E DATA FIRST_RESID 2 DATA SEQUENCE NXFRNNYDGD TVTFSPIGRL FQVEYALEAI KQGSVTVGLR SNTHAVLVAL DATA SEQUENCE KRNADELSSX XYQKKIIKCD EHMGLSLAGL APDARVLSNY LRQQCNYSSL DATA SEQUENCE VFNRKLAVER AGHLLCDKAQ KNTQSYGGRP YGVGLLIIGY DKSGAHLLEF DATA SEQUENCE QPSGNVTELY GTAIGARSQG AKTYLERTLX XDGNPDELIK AGVEAISQSL DATA SEQUENCE RDEXSLXXLS IAIVGKDTPF TIYDGEAVAK YI 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.410 175.510 -0.166 0.000 1.280 2 N CA 0.000 52.736 53.050 -0.523 0.000 0.885 2 N CB 0.000 38.234 38.487 -0.422 0.000 1.341 5 R N 1.143 121.368 120.500 -0.460 0.000 2.311 5 R HA -0.372 3.968 4.340 0.000 0.000 0.255 5 R C 1.630 177.675 176.300 -0.425 0.000 1.101 5 R CA 2.914 58.549 56.100 -0.775 0.000 0.948 5 R CB -1.131 28.751 30.300 -0.698 0.000 0.943 5 R HN 0.619 nan 8.270 nan 0.000 0.448 6 N N 0.016 118.587 118.700 -0.214 0.000 2.184 6 N HA -0.183 4.557 4.740 0.000 0.000 0.190 6 N C 0.952 176.346 175.510 -0.194 0.000 1.011 6 N CA 2.216 55.178 53.050 -0.147 0.000 0.867 6 N CB -0.239 38.200 38.487 -0.080 0.000 0.993 6 N HN 0.437 nan 8.380 nan 0.000 0.433 7 N N -1.995 116.521 118.700 -0.307 0.000 2.467 7 N HA 0.002 4.742 4.740 0.000 0.000 0.184 7 N C -0.112 174.956 175.510 -0.737 0.000 1.106 7 N CA 0.281 53.010 53.050 -0.536 0.000 0.892 7 N CB 0.226 38.280 38.487 -0.722 0.000 0.969 7 N HN 0.379 nan 8.380 nan 0.000 0.454 8 Y N -0.952 119.254 120.300 -0.156 0.000 2.626 8 Y HA 0.171 4.721 4.550 0.000 0.000 0.248 8 Y C 0.232 176.120 175.900 -0.020 0.000 1.147 8 Y CA -0.533 57.522 58.100 -0.076 0.000 1.219 8 Y CB 0.372 38.792 38.460 -0.066 0.000 1.279 8 Y HN 0.048 nan 8.280 nan 0.000 0.541 9 D N -1.456 118.940 120.400 -0.007 0.000 2.462 9 D HA 0.154 4.794 4.640 0.000 0.000 0.221 9 D C 1.652 177.943 176.300 -0.016 0.000 1.173 9 D CA 0.168 54.151 54.000 -0.028 0.000 0.831 9 D CB -0.099 40.612 40.800 -0.149 0.000 1.001 9 D HN 0.240 nan 8.370 nan 0.000 0.499 10 G N 0.427 109.221 108.800 -0.009 0.000 2.484 10 G HA2 0.108 4.068 3.960 0.000 0.000 0.218 10 G HA3 0.108 4.068 3.960 0.000 0.000 0.218 10 G C -0.120 174.791 174.900 0.019 0.000 1.130 10 G CA 0.648 45.751 45.100 0.006 0.000 0.784 10 G HN 0.530 nan 8.290 nan 0.000 0.543 11 D N -4.056 116.352 120.400 0.013 0.000 2.683 11 D HA 0.234 4.874 4.640 0.000 0.000 0.246 11 D C 0.472 176.758 176.300 -0.023 0.000 1.238 11 D CA -0.387 53.619 54.000 0.011 0.000 0.759 11 D CB 0.152 41.008 40.800 0.094 0.000 1.349 11 D HN -0.148 nan 8.370 nan 0.000 0.426 12 T N -0.761 113.764 114.554 -0.049 0.000 3.051 12 T HA -0.085 4.265 4.350 0.000 0.000 0.269 12 T C 1.479 176.102 174.700 -0.128 0.000 1.127 12 T CA 0.529 62.570 62.100 -0.099 0.000 1.107 12 T CB -0.050 68.760 68.868 -0.096 0.000 0.898 12 T HN 0.303 nan 8.240 nan 0.000 0.517 13 V N 1.796 121.677 119.914 -0.055 0.000 3.646 13 V HA 0.145 4.265 4.120 0.000 0.000 0.277 13 V C 0.201 176.232 176.094 -0.105 0.000 1.274 13 V CA 0.636 62.894 62.300 -0.071 0.000 1.164 13 V CB -0.695 31.150 31.823 0.036 0.000 0.926 13 V HN 0.415 nan 8.190 nan 0.000 0.442 14 T N 0.858 115.346 114.554 -0.109 0.000 2.792 14 T HA 0.466 4.817 4.350 0.000 0.000 0.280 14 T C -0.794 173.868 174.700 -0.063 0.000 0.990 14 T CA -0.175 61.906 62.100 -0.032 0.000 0.960 14 T CB 1.126 70.035 68.868 0.068 0.000 0.939 14 T HN 0.049 nan 8.240 nan 0.000 0.439 15 F N 2.813 122.783 119.950 0.033 0.000 2.384 15 F HA 0.450 4.977 4.527 0.000 0.000 0.338 15 F C 1.375 177.144 175.800 -0.052 0.000 1.103 15 F CA -0.646 57.338 58.000 -0.027 0.000 1.157 15 F CB 1.085 40.060 39.000 -0.041 0.000 1.167 15 F HN 0.570 nan 8.300 nan 0.000 0.529 16 S N 2.863 118.619 115.700 0.094 0.000 2.645 16 S HA 0.370 4.840 4.470 0.000 0.000 0.266 16 S C -2.116 172.324 174.600 -0.268 0.000 1.258 16 S CA -1.208 56.835 58.200 -0.262 0.000 0.990 16 S CB 1.142 64.294 63.200 -0.079 0.000 0.967 16 S HN 0.385 nan 8.310 nan 0.000 0.556 17 P HA 0.096 nan 4.420 nan 0.000 0.240 17 P C 0.645 177.934 177.300 -0.018 0.000 1.186 17 P CA 0.739 63.756 63.100 -0.137 0.000 0.755 17 P CB -0.564 31.121 31.700 -0.024 0.000 0.870 18 I N -5.114 115.463 120.570 0.011 0.000 4.471 18 I HA -0.316 3.854 4.170 0.000 0.000 0.057 18 I C 1.543 177.670 176.117 0.016 0.000 0.605 18 I CA 1.005 62.310 61.300 0.007 0.000 1.033 18 I CB -2.447 35.555 38.000 0.004 0.000 0.926 18 I HN 0.217 nan 8.210 nan 0.000 0.163 19 G N 3.004 111.763 108.800 -0.068 0.000 2.352 19 G HA2 -0.332 3.628 3.960 0.000 0.000 0.295 19 G HA3 -0.332 3.628 3.960 0.000 0.000 0.295 19 G C 0.281 175.215 174.900 0.057 0.000 0.991 19 G CA 1.426 46.451 45.100 -0.125 0.000 0.796 19 G HN 0.639 nan 8.290 nan 0.000 0.511 20 R N -1.224 119.274 120.500 -0.003 0.000 2.573 20 R HA 0.711 5.051 4.340 0.000 0.000 0.272 20 R C 0.105 176.265 176.300 -0.232 0.000 1.009 20 R CA -0.846 55.136 56.100 -0.197 0.000 1.059 20 R CB 1.102 31.069 30.300 -0.555 0.000 1.112 20 R HN 0.149 nan 8.270 nan 0.000 0.517 21 L N 3.055 124.078 121.223 -0.332 0.000 2.408 21 L HA 0.272 4.612 4.340 0.000 0.000 0.257 21 L C 0.197 176.842 176.870 -0.375 0.000 1.053 21 L CA -0.344 54.308 54.840 -0.315 0.000 0.922 21 L CB 0.602 42.503 42.059 -0.264 0.000 1.261 21 L HN 0.656 nan 8.230 nan 0.000 0.458 22 F N 0.230 120.031 119.950 -0.249 0.000 2.126 22 F HA -0.220 4.308 4.527 0.000 0.000 0.299 22 F C 2.507 177.863 175.800 -0.741 0.000 1.096 22 F CA 1.308 59.013 58.000 -0.491 0.000 1.255 22 F CB -0.122 38.545 39.000 -0.556 0.000 0.997 22 F HN 0.529 nan 8.300 nan 0.000 0.479 23 Q N 0.183 119.774 119.800 -0.348 0.000 2.135 23 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 23 Q C 2.591 178.511 176.000 -0.134 0.000 0.981 23 Q CA 1.422 57.072 55.803 -0.256 0.000 0.856 23 Q CB -0.882 27.778 28.738 -0.129 0.000 0.902 23 Q HN 0.319 nan 8.270 nan 0.000 0.425 24 V N 0.972 120.805 119.914 -0.136 0.000 2.358 24 V HA -0.225 3.896 4.120 0.000 0.000 0.246 24 V C 2.089 178.165 176.094 -0.030 0.000 1.047 24 V CA 1.766 64.020 62.300 -0.076 0.000 1.035 24 V CB -0.441 31.322 31.823 -0.101 0.000 0.658 24 V HN 0.380 nan 8.190 nan 0.000 0.452 25 E N -0.786 119.384 120.200 -0.049 0.000 2.110 25 E HA -0.201 4.149 4.350 0.000 0.000 0.193 25 E C 2.219 178.968 176.600 0.249 0.000 0.988 25 E CA 1.337 57.778 56.400 0.068 0.000 0.804 25 E CB -0.154 29.589 29.700 0.072 0.000 0.745 25 E HN 0.621 nan 8.360 nan 0.000 0.458 26 Y N 0.312 120.661 120.300 0.082 0.000 2.293 26 Y HA -0.055 4.495 4.550 0.000 0.000 0.291 26 Y C 2.329 178.254 175.900 0.042 0.000 1.137 26 Y CA 0.551 58.692 58.100 0.069 0.000 1.202 26 Y CB -1.029 37.472 38.460 0.068 0.000 0.990 26 Y HN 0.033 nan 8.280 nan 0.000 0.537 27 A N -0.138 122.794 122.820 0.188 0.000 1.898 27 A HA -0.129 4.192 4.320 0.000 0.000 0.216 27 A C 2.186 179.825 177.584 0.091 0.000 1.181 27 A CA 1.231 53.335 52.037 0.112 0.000 0.620 27 A CB -0.964 18.079 19.000 0.072 0.000 0.819 27 A HN 0.297 nan 8.150 nan 0.000 0.442 28 L N -0.192 121.079 121.223 0.079 0.000 2.187 28 L HA -0.146 4.194 4.340 0.000 0.000 0.213 28 L C 2.292 179.203 176.870 0.067 0.000 1.100 28 L CA 2.124 56.995 54.840 0.053 0.000 0.765 28 L CB -0.776 41.305 42.059 0.038 0.000 0.904 28 L HN 0.506 nan 8.230 nan 0.000 0.437 29 E N -0.561 119.696 120.200 0.095 0.000 2.204 29 E HA -0.107 4.243 4.350 0.000 0.000 0.194 29 E C 2.222 178.855 176.600 0.055 0.000 0.989 29 E CA 1.038 57.483 56.400 0.074 0.000 0.824 29 E CB -0.089 29.657 29.700 0.076 0.000 0.756 29 E HN 0.393 nan 8.360 nan 0.000 0.477 30 A N 0.037 122.895 122.820 0.062 0.000 2.015 30 A HA -0.107 4.213 4.320 0.000 0.000 0.219 30 A C 2.136 179.751 177.584 0.052 0.000 1.163 30 A CA 1.164 53.233 52.037 0.053 0.000 0.646 30 A CB -0.508 18.528 19.000 0.061 0.000 0.806 30 A HN 0.315 nan 8.150 nan 0.000 0.448 31 I N -0.799 119.804 120.570 0.056 0.000 2.202 31 I HA -0.198 3.972 4.170 0.000 0.000 0.242 31 I C 2.324 178.469 176.117 0.046 0.000 1.091 31 I CA 1.444 62.776 61.300 0.054 0.000 1.368 31 I CB -0.146 37.884 38.000 0.049 0.000 1.058 31 I HN 0.069 nan 8.210 nan 0.000 0.410 32 K N 0.438 120.864 120.400 0.042 0.000 2.152 32 K HA -0.237 4.083 4.320 0.000 0.000 0.206 32 K C 2.039 178.659 176.600 0.033 0.000 1.048 32 K CA 1.182 57.491 56.287 0.037 0.000 0.933 32 K CB -0.225 32.297 32.500 0.037 0.000 0.721 32 K HN 0.322 nan 8.250 nan 0.000 0.447 33 Q N -0.216 119.603 119.800 0.032 0.000 2.472 33 Q HA 0.036 4.376 4.340 0.000 0.000 0.208 33 Q C 0.290 176.307 176.000 0.028 0.000 0.958 33 Q CA 0.102 55.920 55.803 0.026 0.000 0.932 33 Q CB 0.207 28.957 28.738 0.020 0.000 1.007 33 Q HN 0.258 nan 8.270 nan 0.000 0.508 34 G N 0.242 109.063 108.800 0.036 0.000 2.507 34 G HA2 0.206 4.166 3.960 0.000 0.000 0.271 34 G HA3 0.206 4.166 3.960 0.000 0.000 0.271 34 G C -0.827 174.097 174.900 0.039 0.000 1.189 34 G CA -0.450 44.673 45.100 0.039 0.000 0.859 34 G HN 0.178 nan 8.290 nan 0.000 0.542 35 S N -0.617 115.108 115.700 0.041 0.000 2.568 35 S HA 0.089 4.559 4.470 0.000 0.000 0.282 35 S C 0.670 175.297 174.600 0.046 0.000 1.338 35 S CA -0.532 57.694 58.200 0.044 0.000 1.045 35 S CB 0.839 64.070 63.200 0.052 0.000 0.873 35 S HN 0.762 nan 8.310 nan 0.000 0.516 36 V N 4.304 124.244 119.914 0.042 0.000 2.843 36 V HA 0.505 4.625 4.120 0.000 0.000 0.305 36 V C 0.439 176.558 176.094 0.042 0.000 1.065 36 V CA 0.749 63.074 62.300 0.041 0.000 1.116 36 V CB 1.363 33.206 31.823 0.034 0.000 0.968 36 V HN 1.037 nan 8.190 nan 0.000 0.487 37 T N 4.378 118.959 114.554 0.045 0.000 2.923 37 T HA 0.639 4.989 4.350 0.000 0.000 0.311 37 T C -1.385 173.344 174.700 0.048 0.000 1.183 37 T CA -0.374 61.753 62.100 0.045 0.000 1.020 37 T CB 1.487 70.387 68.868 0.053 0.000 1.165 37 T HN 0.633 nan 8.240 nan 0.000 0.482 38 V N 2.028 121.969 119.914 0.045 0.000 2.914 38 V HA 0.964 5.084 4.120 0.000 0.000 0.314 38 V C 0.515 176.645 176.094 0.060 0.000 1.084 38 V CA -0.634 61.699 62.300 0.055 0.000 0.963 38 V CB 2.152 34.005 31.823 0.051 0.000 1.025 38 V HN 1.143 nan 8.190 nan 0.000 0.432 39 G N 2.646 111.491 108.800 0.074 0.000 2.701 39 G HA2 0.797 4.757 3.960 0.000 0.000 0.300 39 G HA3 0.797 4.757 3.960 0.000 0.000 0.300 39 G C -1.468 173.488 174.900 0.094 0.000 1.410 39 G CA -0.543 44.605 45.100 0.080 0.000 1.014 39 G HN 1.093 nan 8.290 nan 0.000 0.509 40 L N -0.072 121.209 121.223 0.097 0.000 2.582 40 L HA 0.983 5.323 4.340 0.000 0.000 0.257 40 L C -0.984 175.955 176.870 0.116 0.000 0.974 40 L CA -1.466 53.442 54.840 0.113 0.000 0.851 40 L CB 2.485 44.611 42.059 0.112 0.000 1.424 40 L HN 0.843 nan 8.230 nan 0.000 0.412 41 R N 0.514 121.095 120.500 0.135 0.000 2.774 41 R HA 0.838 5.178 4.340 0.000 0.000 0.272 41 R C -0.806 175.580 176.300 0.143 0.000 1.000 41 R CA -0.062 56.122 56.100 0.140 0.000 0.906 41 R CB 1.904 32.284 30.300 0.133 0.000 1.227 41 R HN 0.925 nan 8.270 nan 0.000 0.468 42 S N 0.237 116.021 115.700 0.140 0.000 3.339 42 S HA 0.341 4.811 4.470 0.000 0.000 0.221 42 S C 0.163 174.841 174.600 0.130 0.000 1.059 42 S CA -0.751 57.520 58.200 0.119 0.000 1.365 42 S CB 0.401 63.665 63.200 0.107 0.000 1.065 42 S HN 0.709 nan 8.310 nan 0.000 0.618 43 N N 0.766 119.541 118.700 0.125 0.000 2.220 43 N HA 0.147 4.887 4.740 0.000 0.000 0.195 43 N C 1.059 176.676 175.510 0.180 0.000 1.123 43 N CA 1.106 54.228 53.050 0.119 0.000 0.874 43 N CB 0.623 39.164 38.487 0.090 0.000 0.995 43 N HN 0.839 nan 8.380 nan 0.000 0.498 44 T N -3.109 111.570 114.554 0.208 0.000 2.978 44 T HA 0.209 4.559 4.350 0.000 0.000 0.248 44 T C 0.365 175.057 174.700 -0.013 0.000 1.018 44 T CA 0.374 62.580 62.100 0.178 0.000 1.026 44 T CB 0.410 69.427 68.868 0.248 0.000 1.032 44 T HN -0.015 nan 8.240 nan 0.000 0.485 45 H N 0.493 119.600 119.070 0.062 0.000 2.949 45 H HA 0.859 5.415 4.556 0.000 0.000 0.356 45 H C -0.960 174.422 175.328 0.091 0.000 1.212 45 H CA -0.589 55.488 56.048 0.048 0.000 1.136 45 H CB 1.879 31.647 29.762 0.011 0.000 1.869 45 H HN 0.437 nan 8.280 nan 0.000 0.556 46 A N 0.917 123.867 122.820 0.217 0.000 2.455 46 A HA 0.674 4.994 4.320 0.000 0.000 0.300 46 A C -1.462 176.197 177.584 0.124 0.000 1.040 46 A CA -0.558 51.577 52.037 0.162 0.000 0.697 46 A CB 1.102 20.203 19.000 0.168 0.000 1.265 46 A HN 0.366 nan 8.150 nan 0.000 0.407 47 V N 2.574 122.543 119.914 0.092 0.000 2.735 47 V HA 0.568 4.689 4.120 0.000 0.000 0.310 47 V C -0.532 175.585 176.094 0.038 0.000 1.061 47 V CA -0.496 61.829 62.300 0.041 0.000 0.913 47 V CB 1.878 33.713 31.823 0.019 0.000 1.005 47 V HN 0.800 nan 8.190 nan 0.000 0.428 48 L N 3.922 125.147 121.223 0.002 0.000 2.356 48 L HA 0.709 5.049 4.340 0.000 0.000 0.277 48 L C -1.160 175.701 176.870 -0.015 0.000 0.996 48 L CA -0.714 54.138 54.840 0.020 0.000 0.822 48 L CB 2.142 44.232 42.059 0.050 0.000 1.256 48 L HN 0.389 nan 8.230 nan 0.000 0.413 49 V N 2.683 122.596 119.914 -0.000 0.000 2.483 49 V HA 0.761 4.881 4.120 0.000 0.000 0.297 49 V C -0.213 175.885 176.094 0.005 0.000 1.027 49 V CA -0.482 61.807 62.300 -0.018 0.000 0.855 49 V CB 1.627 33.433 31.823 -0.028 0.000 0.995 49 V HN 0.822 nan 8.190 nan 0.000 0.424 50 A N 4.536 127.359 122.820 0.006 0.000 2.393 50 A HA 0.862 5.182 4.320 0.000 0.000 0.306 50 A C -1.220 176.380 177.584 0.026 0.000 1.050 50 A CA -0.663 51.389 52.037 0.025 0.000 0.724 50 A CB 1.628 20.651 19.000 0.038 0.000 1.248 50 A HN 0.844 nan 8.150 nan 0.000 0.424 51 L N 2.193 123.438 121.223 0.037 0.000 2.283 51 L HA 0.364 4.704 4.340 0.000 0.000 0.287 51 L C 0.049 176.969 176.870 0.084 0.000 1.073 51 L CA 0.129 54.998 54.840 0.050 0.000 0.822 51 L CB 0.048 42.135 42.059 0.047 0.000 1.186 51 L HN 0.612 nan 8.230 nan 0.000 0.436 52 K N 5.358 125.826 120.400 0.113 0.000 2.322 52 K HA 0.297 4.617 4.320 0.000 0.000 0.283 52 K C -0.239 176.537 176.600 0.293 0.000 1.042 52 K CA -0.392 56.004 56.287 0.182 0.000 0.958 52 K CB 1.048 33.670 32.500 0.203 0.000 0.984 52 K HN 0.547 nan 8.250 nan 0.000 0.473 53 R N 2.755 123.352 120.500 0.162 0.000 2.474 53 R HA 0.143 4.483 4.340 0.000 0.000 0.295 53 R C -0.592 175.621 176.300 -0.145 0.000 0.980 53 R CA -0.647 55.486 56.100 0.053 0.000 0.934 53 R CB 0.741 31.053 30.300 0.020 0.000 1.101 53 R HN 0.804 nan 8.270 nan 0.000 0.469 54 N N 2.848 121.292 118.700 -0.426 0.000 2.335 54 N HA 0.260 5.000 4.740 0.000 0.000 0.304 54 N C -0.330 175.000 175.510 -0.299 0.000 1.135 54 N CA -0.480 52.212 53.050 -0.597 0.000 0.817 54 N CB 1.941 39.618 38.487 -1.349 0.000 1.294 54 N HN 0.541 nan 8.380 nan 0.000 0.497 55 A N 1.529 124.222 122.820 -0.211 0.000 1.832 55 A HA 0.078 4.398 4.320 0.000 0.000 0.214 55 A C 0.140 177.657 177.584 -0.111 0.000 1.242 55 A CA 1.263 53.227 52.037 -0.122 0.000 0.603 55 A CB -0.739 18.212 19.000 -0.082 0.000 0.902 55 A HN 0.794 nan 8.150 nan 0.000 0.455 56 D N -2.600 117.737 120.400 -0.104 0.000 2.592 56 D HA 0.508 5.148 4.640 0.000 0.000 0.259 56 D C 0.111 176.362 176.300 -0.083 0.000 1.144 56 D CA -0.415 53.542 54.000 -0.072 0.000 1.080 56 D CB 0.739 41.513 40.800 -0.043 0.000 1.225 56 D HN 0.098 nan 8.370 nan 0.000 0.619 57 E N -0.452 119.725 120.200 -0.038 0.000 2.476 57 E HA 0.160 4.510 4.350 0.000 0.000 0.191 57 E C 0.403 177.008 176.600 0.008 0.000 1.064 57 E CA 0.267 56.663 56.400 -0.007 0.000 0.866 57 E CB 0.175 29.884 29.700 0.016 0.000 0.952 57 E HN 0.190 nan 8.360 nan 0.000 0.492 58 L N -0.704 120.514 121.223 -0.009 0.000 2.693 58 L HA 0.225 4.565 4.340 0.000 0.000 0.235 58 L C 0.779 177.647 176.870 -0.003 0.000 1.127 58 L CA 0.028 54.869 54.840 0.002 0.000 0.914 58 L CB 0.217 42.275 42.059 -0.001 0.000 1.193 58 L HN -0.041 nan 8.230 nan 0.000 0.502 59 S N -1.489 114.191 115.700 -0.032 0.000 2.745 59 S HA 0.694 5.164 4.470 0.000 0.000 0.292 59 S C 0.413 174.991 174.600 -0.037 0.000 1.133 59 S CA -0.136 58.038 58.200 -0.044 0.000 0.998 59 S CB 1.579 64.730 63.200 -0.082 0.000 1.087 59 S HN 0.194 nan 8.310 nan 0.000 0.551 64 Q N 4.390 124.246 119.800 0.093 0.000 2.308 64 Q HA 0.045 4.385 4.340 0.000 0.000 0.313 64 Q C 0.076 176.126 176.000 0.083 0.000 1.075 64 Q CA 0.011 55.856 55.803 0.070 0.000 0.995 64 Q CB 0.643 29.404 28.738 0.038 0.000 1.107 64 Q HN 0.614 nan 8.270 nan 0.000 0.380 65 K N 3.640 124.082 120.400 0.070 0.000 2.489 65 K HA -0.012 4.308 4.320 0.000 0.000 0.278 65 K C -0.293 176.342 176.600 0.058 0.000 1.000 65 K CA 0.212 56.536 56.287 0.063 0.000 1.012 65 K CB 0.759 33.290 32.500 0.052 0.000 0.903 65 K HN 0.488 nan 8.250 nan 0.000 0.485 66 K N 2.696 123.132 120.400 0.059 0.000 2.438 66 K HA 0.227 4.547 4.320 0.000 0.000 0.206 66 K C -0.293 176.344 176.600 0.062 0.000 1.081 66 K CA -0.167 56.156 56.287 0.058 0.000 1.053 66 K CB 0.382 32.918 32.500 0.060 0.000 0.908 66 K HN 0.562 nan 8.250 nan 0.000 0.556 67 I N 1.671 122.282 120.570 0.068 0.000 2.436 67 I HA 0.363 4.533 4.170 0.000 0.000 0.289 67 I C -0.644 175.538 176.117 0.109 0.000 1.010 67 I CA -0.733 60.629 61.300 0.102 0.000 1.098 67 I CB 1.714 39.777 38.000 0.106 0.000 1.266 67 I HN -0.151 nan 8.210 nan 0.000 0.434 68 I N 5.909 126.537 120.570 0.097 0.000 2.498 68 I HA 0.361 4.532 4.170 0.000 0.000 0.290 68 I C -0.282 175.795 176.117 -0.066 0.000 1.032 68 I CA -0.779 60.540 61.300 0.032 0.000 1.073 68 I CB 1.877 39.864 38.000 -0.021 0.000 1.251 68 I HN 0.461 nan 8.210 nan 0.000 0.426 69 K N 4.687 125.045 120.400 -0.071 0.000 2.258 69 K HA 0.331 4.651 4.320 0.000 0.000 0.284 69 K C -0.043 176.363 176.600 -0.323 0.000 1.051 69 K CA -0.421 55.651 56.287 -0.358 0.000 0.923 69 K CB 1.196 33.688 32.500 -0.012 0.000 1.046 69 K HN 0.819 nan 8.250 nan 0.000 0.474 70 C N 2.897 121.919 119.300 -0.463 0.000 2.791 70 C HA 0.270 4.730 4.460 0.000 0.000 0.288 70 C C 0.374 175.229 174.990 -0.225 0.000 1.271 70 C CA -0.145 58.695 59.018 -0.296 0.000 1.726 70 C CB -0.478 27.074 27.740 -0.313 0.000 2.145 70 C HN 0.913 nan 8.230 nan 0.000 0.572 71 D N -1.361 118.885 120.400 -0.258 0.000 2.738 71 D HA 0.094 4.734 4.640 0.000 0.000 0.308 71 D C 0.000 176.275 176.300 -0.043 0.000 1.311 71 D CA -0.317 53.627 54.000 -0.094 0.000 0.799 71 D CB 0.585 41.380 40.800 -0.010 0.000 1.332 71 D HN -0.222 nan 8.370 nan 0.000 0.441 72 E N -0.557 119.707 120.200 0.107 0.000 2.338 72 E HA -0.132 4.218 4.350 0.000 0.000 0.197 72 E C 0.835 177.567 176.600 0.220 0.000 1.007 72 E CA 1.095 57.584 56.400 0.148 0.000 0.849 72 E CB -0.333 29.447 29.700 0.132 0.000 0.774 72 E HN 0.575 nan 8.360 nan 0.000 0.506 73 H N -2.801 116.298 119.070 0.048 0.000 2.785 73 H HA 0.540 5.096 4.556 0.000 0.000 0.268 73 H C 0.407 175.772 175.328 0.061 0.000 1.153 73 H CA -0.367 55.739 56.048 0.097 0.000 1.111 73 H CB 0.459 30.276 29.762 0.091 0.000 1.633 73 H HN -0.125 nan 8.280 nan 0.000 0.576 74 M N 0.804 120.117 119.600 -0.479 0.000 2.465 74 M HA 0.561 5.041 4.480 0.000 0.000 0.284 74 M C -1.613 174.123 176.300 -0.941 0.000 1.212 74 M CA -0.429 54.528 55.300 -0.573 0.000 0.910 74 M CB 2.541 34.718 32.600 -0.705 0.000 1.725 74 M HN 0.471 nan 8.290 nan 0.000 0.477 75 G N 2.663 110.937 108.800 -0.876 0.000 2.559 75 G HA2 0.692 4.652 3.960 0.000 0.000 0.291 75 G HA3 0.692 4.652 3.960 0.000 0.000 0.291 75 G C -2.308 172.425 174.900 -0.278 0.000 1.424 75 G CA -0.747 43.670 45.100 -1.139 0.000 0.786 75 G HN 1.037 nan 8.290 nan 0.000 0.485 76 L N -1.933 119.235 121.223 -0.093 0.000 2.600 76 L HA 0.969 5.309 4.340 0.000 0.000 0.257 76 L C -0.640 176.280 176.870 0.083 0.000 1.048 76 L CA -0.927 53.926 54.840 0.022 0.000 0.869 76 L CB 1.768 43.793 42.059 -0.057 0.000 1.482 76 L HN 0.986 nan 8.230 nan 0.000 0.408 77 S N 1.241 116.986 115.700 0.076 0.000 2.536 77 S HA 0.820 5.290 4.470 0.000 0.000 0.298 77 S C -0.638 174.001 174.600 0.065 0.000 1.083 77 S CA -0.736 57.509 58.200 0.076 0.000 0.995 77 S CB 1.839 65.085 63.200 0.078 0.000 1.058 77 S HN 0.868 nan 8.310 nan 0.000 0.488 78 L N -0.508 120.753 121.223 0.062 0.000 2.319 78 L HA 1.069 5.409 4.340 0.000 0.000 0.267 78 L C -0.527 176.386 176.870 0.071 0.000 1.011 78 L CA -1.143 53.738 54.840 0.068 0.000 0.818 78 L CB 1.568 43.661 42.059 0.057 0.000 1.316 78 L HN 0.976 nan 8.230 nan 0.000 0.432 79 A N 0.946 123.814 122.820 0.080 0.000 2.547 79 A HA 0.864 5.184 4.320 0.000 0.000 0.279 79 A C 0.015 177.645 177.584 0.076 0.000 1.088 79 A CA 0.305 52.385 52.037 0.071 0.000 0.796 79 A CB 0.325 19.366 19.000 0.068 0.000 1.308 79 A HN 1.870 nan 8.150 nan 0.000 0.415 80 G N 0.559 109.400 108.800 0.067 0.000 2.217 80 G HA2 0.167 4.127 3.960 0.000 0.000 0.173 80 G HA3 0.167 4.127 3.960 0.000 0.000 0.173 80 G C -0.866 174.074 174.900 0.066 0.000 1.324 80 G CA -0.546 44.595 45.100 0.069 0.000 1.225 80 G HN 1.065 nan 8.290 nan 0.000 0.494 81 L N 1.973 123.242 121.223 0.076 0.000 2.530 81 L HA 0.416 4.756 4.340 0.000 0.000 0.273 81 L C 2.108 179.021 176.870 0.072 0.000 1.141 81 L CA 0.248 55.129 54.840 0.068 0.000 0.905 81 L CB 0.963 43.066 42.059 0.074 0.000 1.202 81 L HN 0.901 nan 8.230 nan 0.000 0.473 82 A N 6.165 129.017 122.820 0.054 0.000 1.908 82 A HA -0.077 4.243 4.320 0.000 0.000 0.218 82 A C -0.239 177.376 177.584 0.052 0.000 1.181 82 A CA 1.348 53.415 52.037 0.050 0.000 0.627 82 A CB -1.259 17.764 19.000 0.038 0.000 0.818 82 A HN 0.634 nan 8.150 nan 0.000 0.445 83 P HA -0.122 nan 4.420 nan 0.000 0.216 83 P C 0.398 177.745 177.300 0.079 0.000 1.150 83 P CA 1.491 64.621 63.100 0.051 0.000 0.837 83 P CB -0.098 31.625 31.700 0.039 0.000 0.786 84 D N -1.072 119.395 120.400 0.112 0.000 2.219 84 D HA -0.074 4.566 4.640 0.000 0.000 0.205 84 D C 1.959 178.340 176.300 0.135 0.000 0.970 84 D CA 1.219 55.341 54.000 0.203 0.000 0.851 84 D CB -0.698 40.272 40.800 0.283 0.000 0.943 84 D HN 0.066 nan 8.370 nan 0.000 0.488 85 A N 0.577 123.445 122.820 0.079 0.000 1.929 85 A HA -0.140 4.180 4.320 0.000 0.000 0.216 85 A C 2.153 179.738 177.584 0.002 0.000 1.176 85 A CA 1.312 53.364 52.037 0.024 0.000 0.628 85 A CB -0.402 18.618 19.000 0.033 0.000 0.816 85 A HN 0.126 nan 8.150 nan 0.000 0.444 86 R N -0.294 120.222 120.500 0.026 0.000 2.073 86 R HA -0.099 4.241 4.340 0.000 0.000 0.234 86 R C 1.883 178.196 176.300 0.022 0.000 1.134 86 R CA 1.843 57.954 56.100 0.019 0.000 0.952 86 R CB -0.441 29.875 30.300 0.028 0.000 0.850 86 R HN 0.267 nan 8.270 nan 0.000 0.433 87 V N 1.348 121.293 119.914 0.051 0.000 2.295 87 V HA -0.256 3.865 4.120 0.000 0.000 0.246 87 V C 2.378 178.489 176.094 0.027 0.000 1.049 87 V CA 1.822 64.165 62.300 0.071 0.000 1.024 87 V CB -0.392 31.527 31.823 0.161 0.000 0.648 87 V HN 0.347 nan 8.190 nan 0.000 0.447 88 L N 0.663 121.850 121.223 -0.059 0.000 2.093 88 L HA -0.135 4.205 4.340 0.000 0.000 0.208 88 L C 2.708 179.517 176.870 -0.101 0.000 1.085 88 L CA 1.790 56.522 54.840 -0.180 0.000 0.755 88 L CB -0.695 41.119 42.059 -0.408 0.000 0.904 88 L HN 0.553 nan 8.230 nan 0.000 0.435 89 S N -0.916 114.728 115.700 -0.094 0.000 2.406 89 S HA -0.189 4.281 4.470 0.000 0.000 0.228 89 S C 1.816 176.378 174.600 -0.064 0.000 1.020 89 S CA 1.120 59.261 58.200 -0.098 0.000 0.965 89 S CB -0.561 62.588 63.200 -0.086 0.000 0.798 89 S HN 0.447 nan 8.310 nan 0.000 0.488 90 N N 0.461 119.150 118.700 -0.018 0.000 2.244 90 N HA -0.150 4.590 4.740 0.000 0.000 0.183 90 N C 1.638 177.161 175.510 0.021 0.000 1.016 90 N CA 1.330 54.380 53.050 0.000 0.000 0.866 90 N CB -0.324 38.177 38.487 0.024 0.000 0.980 90 N HN 0.683 nan 8.380 nan 0.000 0.430 91 Y N 0.853 121.103 120.300 -0.082 0.000 2.242 91 Y HA -0.136 4.414 4.550 0.000 0.000 0.291 91 Y C 2.255 178.100 175.900 -0.092 0.000 1.137 91 Y CA 0.835 58.886 58.100 -0.082 0.000 1.181 91 Y CB -0.236 38.162 38.460 -0.103 0.000 0.989 91 Y HN 0.001 nan 8.280 nan 0.000 0.527 92 L N 0.954 122.064 121.223 -0.188 0.000 2.093 92 L HA -0.101 4.239 4.340 0.000 0.000 0.208 92 L C 2.321 179.055 176.870 -0.227 0.000 1.085 92 L CA 1.531 56.209 54.840 -0.271 0.000 0.755 92 L CB -0.639 41.304 42.059 -0.194 0.000 0.904 92 L HN 0.123 nan 8.230 nan 0.000 0.435 93 R N -1.086 119.318 120.500 -0.160 0.000 2.081 93 R HA -0.165 4.175 4.340 0.000 0.000 0.235 93 R C 2.214 178.454 176.300 -0.100 0.000 1.131 93 R CA 1.803 57.832 56.100 -0.117 0.000 0.960 93 R CB -0.289 29.963 30.300 -0.081 0.000 0.856 93 R HN 0.550 nan 8.270 nan 0.000 0.436 94 Q N -0.089 119.638 119.800 -0.121 0.000 2.046 94 Q HA -0.157 4.183 4.340 0.000 0.000 0.200 94 Q C 2.190 178.128 176.000 -0.102 0.000 0.975 94 Q CA 0.944 56.693 55.803 -0.090 0.000 0.836 94 Q CB 0.008 28.693 28.738 -0.088 0.000 0.896 94 Q HN 0.248 nan 8.270 nan 0.000 0.428 95 Q N 0.194 119.834 119.800 -0.265 0.000 2.096 95 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 95 Q C 2.261 178.235 176.000 -0.042 0.000 0.982 95 Q CA 1.159 56.830 55.803 -0.220 0.000 0.850 95 Q CB -0.726 27.757 28.738 -0.425 0.000 0.901 95 Q HN 0.436 nan 8.270 nan 0.000 0.422 96 C N 0.729 119.992 119.300 -0.062 0.000 2.432 96 C HA -0.108 4.352 4.460 0.000 0.000 0.277 96 C C 2.570 177.592 174.990 0.053 0.000 1.249 96 C CA 0.703 59.732 59.018 0.018 0.000 1.725 96 C CB -1.319 26.421 27.740 0.000 0.000 2.028 96 C HN 0.628 nan 8.230 nan 0.000 0.477 97 N N -1.029 117.690 118.700 0.032 0.000 2.069 97 N HA -0.218 4.522 4.740 0.000 0.000 0.191 97 N C 1.786 177.339 175.510 0.071 0.000 1.031 97 N CA 1.470 54.544 53.050 0.040 0.000 0.852 97 N CB -0.255 38.248 38.487 0.025 0.000 1.018 97 N HN 0.652 nan 8.380 nan 0.000 0.423 98 Y N 1.355 121.645 120.300 -0.018 0.000 2.128 98 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 98 Y C 2.883 178.823 175.900 0.066 0.000 1.154 98 Y CA 1.848 59.953 58.100 0.008 0.000 1.149 98 Y CB -0.786 37.678 38.460 0.006 0.000 0.976 98 Y HN -0.017 nan 8.280 nan 0.000 0.505 99 S N -0.956 114.873 115.700 0.214 0.000 2.374 99 S HA -0.235 4.235 4.470 0.000 0.000 0.227 99 S C 2.237 176.896 174.600 0.098 0.000 1.037 99 S CA 1.847 60.168 58.200 0.202 0.000 1.024 99 S CB -0.628 62.656 63.200 0.140 0.000 0.861 99 S HN 0.600 nan 8.310 nan 0.000 0.456 100 S N 1.314 117.032 115.700 0.029 0.000 2.345 100 S HA 0.072 4.542 4.470 0.000 0.000 0.220 100 S C 1.833 176.395 174.600 -0.064 0.000 1.031 100 S CA 1.360 59.554 58.200 -0.010 0.000 0.996 100 S CB -0.503 62.691 63.200 -0.009 0.000 0.882 100 S HN 0.467 nan 8.310 nan 0.000 0.445 101 L N 0.992 122.149 121.223 -0.109 0.000 2.046 101 L HA -0.078 4.262 4.340 0.000 0.000 0.208 101 L C 2.299 179.007 176.870 -0.270 0.000 1.077 101 L CA 0.955 55.697 54.840 -0.163 0.000 0.747 101 L CB -0.669 41.298 42.059 -0.154 0.000 0.896 101 L HN 0.196 nan 8.230 nan 0.000 0.432 102 V N -1.450 118.195 119.914 -0.449 0.000 2.446 102 V HA -0.134 3.986 4.120 0.000 0.000 0.244 102 V C 1.615 177.276 176.094 -0.721 0.000 1.039 102 V CA 1.536 63.417 62.300 -0.699 0.000 1.045 102 V CB -0.275 30.847 31.823 -1.168 0.000 0.681 102 V HN 0.262 nan 8.190 nan 0.000 0.459 103 F N -0.583 119.261 119.950 -0.177 0.000 2.678 103 F HA 0.346 4.873 4.527 0.000 0.000 0.305 103 F C 1.188 176.939 175.800 -0.083 0.000 1.090 103 F CA 0.173 58.111 58.000 -0.103 0.000 1.272 103 F CB -0.509 38.447 39.000 -0.074 0.000 1.060 103 F HN 0.186 nan 8.300 nan 0.000 0.576 104 N N 1.780 120.499 118.700 0.032 0.000 2.727 104 N HA -0.263 4.477 4.740 0.000 0.000 0.249 104 N C 0.007 175.532 175.510 0.026 0.000 1.048 104 N CA 0.070 53.124 53.050 0.006 0.000 0.714 104 N CB -0.341 38.141 38.487 -0.009 0.000 0.959 104 N HN 0.403 nan 8.380 nan 0.000 0.544 105 R N 1.125 121.653 120.500 0.047 0.000 2.628 105 R HA 0.309 4.649 4.340 0.000 0.000 0.288 105 R C -0.964 175.315 176.300 -0.034 0.000 0.980 105 R CA -0.733 55.373 56.100 0.009 0.000 0.891 105 R CB 1.043 31.362 30.300 0.032 0.000 1.188 105 R HN 0.066 nan 8.270 nan 0.000 0.450 106 K N 3.110 123.440 120.400 -0.116 0.000 2.298 106 K HA 0.114 4.434 4.320 0.000 0.000 0.280 106 K C -0.244 176.287 176.600 -0.115 0.000 1.032 106 K CA -0.541 55.603 56.287 -0.239 0.000 0.958 106 K CB 0.769 32.927 32.500 -0.571 0.000 0.978 106 K HN 0.317 nan 8.250 nan 0.000 0.472 107 L N 3.047 124.290 121.223 0.032 0.000 2.462 107 L HA 0.089 4.429 4.340 0.000 0.000 0.272 107 L C -0.245 176.696 176.870 0.120 0.000 1.166 107 L CA 0.492 55.380 54.840 0.080 0.000 0.880 107 L CB 0.270 42.380 42.059 0.084 0.000 1.142 107 L HN 0.745 nan 8.230 nan 0.000 0.473 108 A N 4.790 127.612 122.820 0.003 0.000 2.520 108 A HA 0.239 4.559 4.320 0.000 0.000 0.245 108 A C 1.298 178.817 177.584 -0.109 0.000 1.072 108 A CA -0.006 51.997 52.037 -0.056 0.000 0.761 108 A CB 0.243 19.185 19.000 -0.097 0.000 1.004 108 A HN 0.793 nan 8.150 nan 0.000 0.499 109 V N 2.395 122.200 119.914 -0.181 0.000 2.469 109 V HA -0.258 3.862 4.120 0.000 0.000 0.251 109 V C 2.398 178.323 176.094 -0.282 0.000 1.064 109 V CA 2.515 64.679 62.300 -0.228 0.000 1.066 109 V CB -0.977 30.690 31.823 -0.260 0.000 0.667 109 V HN 1.101 nan 8.190 nan 0.000 0.461 110 E N 0.415 120.402 120.200 -0.355 0.000 2.106 110 E HA -0.263 4.087 4.350 0.000 0.000 0.192 110 E C 2.340 178.691 176.600 -0.414 0.000 0.984 110 E CA 1.232 57.403 56.400 -0.382 0.000 0.806 110 E CB -0.068 29.446 29.700 -0.310 0.000 0.750 110 E HN 0.500 nan 8.360 nan 0.000 0.458 111 R N 0.205 120.590 120.500 -0.191 0.000 2.092 111 R HA -0.030 4.310 4.340 0.000 0.000 0.231 111 R C 2.122 178.385 176.300 -0.061 0.000 1.119 111 R CA 1.412 57.486 56.100 -0.044 0.000 0.970 111 R CB -0.391 29.900 30.300 -0.014 0.000 0.864 111 R HN 0.221 nan 8.270 nan 0.000 0.440 112 A N -0.192 122.561 122.820 -0.111 0.000 1.933 112 A HA -0.036 4.284 4.320 0.000 0.000 0.218 112 A C 2.320 179.847 177.584 -0.094 0.000 1.175 112 A CA 1.614 53.588 52.037 -0.104 0.000 0.628 112 A CB -1.259 17.659 19.000 -0.136 0.000 0.814 112 A HN 0.553 nan 8.150 nan 0.000 0.444 113 G N -1.309 107.397 108.800 -0.156 0.000 2.402 113 G HA2 -0.232 3.729 3.960 0.000 0.000 0.216 113 G HA3 -0.232 3.729 3.960 0.000 0.000 0.216 113 G C 1.477 176.356 174.900 -0.035 0.000 1.162 113 G CA 1.077 46.103 45.100 -0.123 0.000 0.777 113 G HN 0.632 nan 8.290 nan 0.000 0.539 114 H N 0.479 119.552 119.070 0.005 0.000 2.353 114 H HA 0.054 4.610 4.556 0.000 0.000 0.300 114 H C 2.732 178.084 175.328 0.040 0.000 1.090 114 H CA 0.915 56.974 56.048 0.017 0.000 1.327 114 H CB -0.432 29.329 29.762 -0.002 0.000 1.383 114 H HN 0.277 nan 8.280 nan 0.000 0.508 115 L N -0.008 121.314 121.223 0.165 0.000 2.056 115 L HA -0.145 4.195 4.340 0.000 0.000 0.207 115 L C 2.628 179.614 176.870 0.194 0.000 1.078 115 L CA 0.693 55.640 54.840 0.179 0.000 0.749 115 L CB -0.426 41.721 42.059 0.146 0.000 0.901 115 L HN 0.143 nan 8.230 nan 0.000 0.433 116 L N -0.876 120.414 121.223 0.112 0.000 2.056 116 L HA -0.267 4.073 4.340 0.000 0.000 0.207 116 L C 2.945 179.893 176.870 0.129 0.000 1.078 116 L CA 1.184 56.027 54.840 0.005 0.000 0.749 116 L CB -0.568 41.378 42.059 -0.188 0.000 0.901 116 L HN 0.505 nan 8.230 nan 0.000 0.433 117 C N 0.551 119.969 119.300 0.196 0.000 2.398 117 C HA -0.220 4.240 4.460 0.000 0.000 0.276 117 C C 2.444 177.512 174.990 0.129 0.000 1.222 117 C CA 1.498 60.638 59.018 0.203 0.000 1.746 117 C CB -0.738 27.102 27.740 0.166 0.000 2.039 117 C HN 0.539 nan 8.230 nan 0.000 0.470 118 D N 0.176 120.634 120.400 0.096 0.000 2.144 118 D HA -0.115 4.525 4.640 0.000 0.000 0.200 118 D C 2.256 178.565 176.300 0.015 0.000 0.978 118 D CA 1.096 55.129 54.000 0.054 0.000 0.833 118 D CB -0.529 40.302 40.800 0.050 0.000 0.961 118 D HN 0.645 nan 8.370 nan 0.000 0.470 119 K N 0.528 120.903 120.400 -0.041 0.000 2.057 119 K HA -0.047 4.273 4.320 0.000 0.000 0.206 119 K C 1.959 178.558 176.600 -0.002 0.000 1.050 119 K CA 1.040 57.234 56.287 -0.155 0.000 0.935 119 K CB 0.040 32.256 32.500 -0.472 0.000 0.715 119 K HN 0.016 nan 8.250 nan 0.000 0.439 120 A N 1.041 123.896 122.820 0.059 0.000 1.969 120 A HA -0.167 4.153 4.320 0.000 0.000 0.218 120 A C 2.058 179.742 177.584 0.166 0.000 1.169 120 A CA 1.083 53.244 52.037 0.206 0.000 0.635 120 A CB -0.441 18.734 19.000 0.292 0.000 0.810 120 A HN 0.347 nan 8.150 nan 0.000 0.445 121 Q N 0.441 120.296 119.800 0.093 0.000 2.124 121 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 121 Q C 1.719 177.742 176.000 0.037 0.000 0.977 121 Q CA 1.808 57.642 55.803 0.052 0.000 0.850 121 Q CB -0.204 28.557 28.738 0.037 0.000 0.901 121 Q HN 0.723 nan 8.270 nan 0.000 0.429 122 K N 0.172 120.595 120.400 0.039 0.000 2.209 122 K HA -0.053 4.267 4.320 0.000 0.000 0.204 122 K C 1.304 177.911 176.600 0.011 0.000 1.048 122 K CA 0.994 57.292 56.287 0.019 0.000 0.940 122 K CB -0.011 32.495 32.500 0.009 0.000 0.729 122 K HN 0.263 nan 8.250 nan 0.000 0.451 123 N N 0.666 119.388 118.700 0.036 0.000 2.322 123 N HA -0.024 4.716 4.740 0.000 0.000 0.216 123 N C 0.516 176.009 175.510 -0.028 0.000 1.144 123 N CA 0.774 53.817 53.050 -0.012 0.000 0.830 123 N CB 0.711 39.178 38.487 -0.032 0.000 1.034 123 N HN 0.280 nan 8.380 nan 0.000 0.484 124 T N -4.133 110.406 114.554 -0.025 0.000 3.087 124 T HA 0.113 4.463 4.350 0.000 0.000 0.283 124 T C 1.112 175.758 174.700 -0.090 0.000 0.956 124 T CA -0.233 61.830 62.100 -0.060 0.000 0.894 124 T CB 0.527 69.363 68.868 -0.053 0.000 1.160 124 T HN -0.021 nan 8.240 nan 0.000 0.532 125 Q N 0.343 120.108 119.800 -0.058 0.000 2.185 125 Q HA 0.442 4.782 4.340 0.000 0.000 0.234 125 Q C -0.437 175.546 176.000 -0.027 0.000 0.819 125 Q CA -0.124 55.644 55.803 -0.058 0.000 0.961 125 Q CB 0.993 29.714 28.738 -0.029 0.000 1.140 125 Q HN 0.362 nan 8.270 nan 0.000 0.492 126 S N -0.127 115.564 115.700 -0.014 0.000 2.532 126 S HA 0.331 4.801 4.470 0.000 0.000 0.301 126 S C -1.379 173.253 174.600 0.054 0.000 1.083 126 S CA -0.584 57.630 58.200 0.023 0.000 1.025 126 S CB 0.993 64.200 63.200 0.012 0.000 1.056 126 S HN 0.278 nan 8.310 nan 0.000 0.494 127 Y N 1.533 121.804 120.300 -0.048 0.000 2.379 127 Y HA 0.456 5.006 4.550 0.000 0.000 0.337 127 Y C 1.335 177.208 175.900 -0.045 0.000 1.238 127 Y CA 1.382 59.454 58.100 -0.046 0.000 1.405 127 Y CB 0.284 38.723 38.460 -0.036 0.000 1.310 127 Y HN 0.911 nan 8.280 nan 0.000 0.569 128 G N 2.320 110.682 108.800 -0.729 0.000 2.383 128 G HA2 -0.261 3.699 3.960 0.000 0.000 0.229 128 G HA3 -0.261 3.699 3.960 0.000 0.000 0.229 128 G C 0.619 175.341 174.900 -0.298 0.000 1.089 128 G CA 0.164 44.931 45.100 -0.555 0.000 0.640 128 G HN 1.266 nan 8.290 nan 0.000 0.510 129 G N 0.055 108.732 108.800 -0.206 0.000 2.525 129 G HA2 0.738 4.698 3.960 0.000 0.000 0.287 129 G HA3 0.738 4.698 3.960 0.000 0.000 0.287 129 G C 0.040 174.841 174.900 -0.166 0.000 1.350 129 G CA 0.195 45.192 45.100 -0.171 0.000 1.039 129 G HN 1.310 nan 8.290 nan 0.000 0.513 130 R N -1.240 119.154 120.500 -0.177 0.000 2.707 130 R HA 0.549 4.889 4.340 0.000 0.000 0.272 130 R C -3.221 172.970 176.300 -0.182 0.000 1.011 130 R CA -1.554 54.456 56.100 -0.151 0.000 0.893 130 R CB 1.326 31.546 30.300 -0.134 0.000 1.233 130 R HN 0.254 nan 8.270 nan 0.000 0.464 131 P HA 0.081 nan 4.420 nan 0.000 0.272 131 P C -1.143 176.118 177.300 -0.066 0.000 1.240 131 P CA -0.243 62.827 63.100 -0.051 0.000 0.791 131 P CB 0.230 31.928 31.700 -0.004 0.000 0.978 132 Y N -0.427 119.895 120.300 0.037 0.000 2.346 132 Y HA 0.394 4.944 4.550 0.000 0.000 0.330 132 Y C 1.765 177.704 175.900 0.065 0.000 1.178 132 Y CA 0.504 58.644 58.100 0.067 0.000 1.331 132 Y CB 0.265 38.808 38.460 0.138 0.000 1.253 132 Y HN 0.390 nan 8.280 nan 0.000 0.529 133 G N 2.025 110.942 108.800 0.196 0.000 4.420 133 G HA2 0.435 4.395 3.960 0.000 0.000 0.299 133 G HA3 0.435 4.395 3.960 0.000 0.000 0.299 133 G C -1.330 173.658 174.900 0.147 0.000 1.343 133 G CA -0.120 45.062 45.100 0.136 0.000 1.272 133 G HN 0.483 nan 8.290 nan 0.000 0.610 134 V N -0.318 119.713 119.914 0.196 0.000 3.048 134 V HA 0.869 4.989 4.120 0.000 0.000 0.303 134 V C -0.113 176.115 176.094 0.224 0.000 1.214 134 V CA -0.282 62.128 62.300 0.183 0.000 0.984 134 V CB 2.272 34.203 31.823 0.179 0.000 1.054 134 V HN 0.445 nan 8.190 nan 0.000 0.430 135 G N 4.492 113.397 108.800 0.175 0.000 2.400 135 G HA2 0.758 4.718 3.960 0.000 0.000 0.333 135 G HA3 0.758 4.718 3.960 0.000 0.000 0.333 135 G C -1.573 173.468 174.900 0.235 0.000 1.143 135 G CA -0.655 44.558 45.100 0.189 0.000 0.914 135 G HN 0.790 nan 8.290 nan 0.000 0.480 136 L N 0.799 122.216 121.223 0.324 0.000 2.422 136 L HA 0.519 4.859 4.340 0.000 0.000 0.264 136 L C -0.655 176.309 176.870 0.158 0.000 0.984 136 L CA -0.752 54.206 54.840 0.198 0.000 0.819 136 L CB 2.519 44.637 42.059 0.098 0.000 1.330 136 L HN 0.214 nan 8.230 nan 0.000 0.410 137 L N 3.905 125.186 121.223 0.097 0.000 2.319 137 L HA 0.545 4.885 4.340 0.000 0.000 0.281 137 L C -1.013 175.895 176.870 0.063 0.000 1.005 137 L CA -0.516 54.375 54.840 0.085 0.000 0.828 137 L CB 1.815 43.924 42.059 0.082 0.000 1.227 137 L HN 0.421 nan 8.230 nan 0.000 0.415 138 I N 5.068 125.666 120.570 0.046 0.000 2.354 138 I HA 0.447 4.617 4.170 0.000 0.000 0.292 138 I C 0.125 176.270 176.117 0.048 0.000 0.989 138 I CA -0.269 61.039 61.300 0.013 0.000 1.188 138 I CB 1.622 39.595 38.000 -0.045 0.000 1.342 138 I HN 0.403 nan 8.210 nan 0.000 0.457 139 I N 2.180 122.799 120.570 0.082 0.000 2.846 139 I HA 1.066 5.236 4.170 0.000 0.000 0.307 139 I C -0.225 175.967 176.117 0.125 0.000 1.053 139 I CA -0.481 60.900 61.300 0.135 0.000 1.050 139 I CB 2.340 40.454 38.000 0.190 0.000 1.239 139 I HN 0.646 nan 8.210 nan 0.000 0.439 140 G N 2.667 111.568 108.800 0.167 0.000 2.519 140 G HA2 0.412 4.372 3.960 0.000 0.000 0.292 140 G HA3 0.412 4.372 3.960 0.000 0.000 0.292 140 G C -2.721 172.349 174.900 0.284 0.000 1.507 140 G CA -0.577 44.620 45.100 0.162 0.000 0.806 140 G HN 0.721 nan 8.290 nan 0.000 0.523 141 Y N 2.145 122.548 120.300 0.173 0.000 2.345 141 Y HA 0.536 5.086 4.550 0.000 0.000 0.331 141 Y C -0.378 175.656 175.900 0.222 0.000 0.959 141 Y CA -0.634 57.560 58.100 0.158 0.000 1.204 141 Y CB 1.286 39.788 38.460 0.070 0.000 1.135 141 Y HN 0.848 nan 8.280 nan 0.000 0.477 142 D N 2.257 122.617 120.400 -0.066 0.000 2.784 142 D HA 0.250 4.890 4.640 0.000 0.000 0.256 142 D C 0.274 176.469 176.300 -0.175 0.000 1.129 142 D CA -0.641 53.347 54.000 -0.019 0.000 1.102 142 D CB 0.662 41.501 40.800 0.064 0.000 1.330 142 D HN 0.309 nan 8.370 nan 0.000 0.626 143 K N -0.899 119.447 120.400 -0.090 0.000 2.585 143 K HA -0.004 4.316 4.320 0.000 0.000 0.194 143 K C 0.611 177.162 176.600 -0.081 0.000 1.037 143 K CA 1.000 57.237 56.287 -0.084 0.000 0.964 143 K CB -0.210 32.259 32.500 -0.052 0.000 0.787 143 K HN 0.461 nan 8.250 nan 0.000 0.488 144 S N -1.264 114.402 115.700 -0.057 0.000 2.855 144 S HA 0.352 4.822 4.470 0.000 0.000 0.249 144 S C 0.526 175.043 174.600 -0.138 0.000 1.033 144 S CA -0.136 58.055 58.200 -0.016 0.000 1.038 144 S CB 0.820 64.078 63.200 0.097 0.000 0.960 144 S HN 0.394 nan 8.310 nan 0.000 0.548 145 G N 1.384 109.934 108.800 -0.417 0.000 2.508 145 G HA2 0.263 4.223 3.960 0.000 0.000 0.220 145 G HA3 0.263 4.223 3.960 0.000 0.000 0.220 145 G C -0.015 174.453 174.900 -0.721 0.000 1.287 145 G CA -0.400 44.293 45.100 -0.678 0.000 0.916 145 G HN 1.462 nan 8.290 nan 0.000 0.574 146 A N 0.312 122.928 122.820 -0.341 0.000 2.340 146 A HA 0.738 5.058 4.320 0.000 0.000 0.268 146 A C 0.083 177.382 177.584 -0.475 0.000 1.100 146 A CA 0.221 52.197 52.037 -0.102 0.000 0.803 146 A CB 0.352 19.427 19.000 0.125 0.000 1.043 146 A HN 1.110 nan 8.150 nan 0.000 0.488 147 H N 0.330 119.437 119.070 0.061 0.000 2.996 147 H HA 0.576 5.132 4.556 0.000 0.000 0.368 147 H C -1.750 173.597 175.328 0.032 0.000 1.185 147 H CA -0.573 55.484 56.048 0.015 0.000 1.160 147 H CB 1.768 31.515 29.762 -0.025 0.000 1.820 147 H HN 0.586 nan 8.280 nan 0.000 0.547 148 L N 2.612 123.916 121.223 0.135 0.000 2.436 148 L HA 0.479 4.819 4.340 0.000 0.000 0.268 148 L C -1.976 174.926 176.870 0.053 0.000 0.974 148 L CA -0.541 54.352 54.840 0.089 0.000 0.826 148 L CB 1.561 43.667 42.059 0.079 0.000 1.291 148 L HN 0.346 nan 8.230 nan 0.000 0.406 149 L N 3.603 124.853 121.223 0.045 0.000 2.370 149 L HA 0.621 4.961 4.340 0.000 0.000 0.266 149 L C -0.534 176.369 176.870 0.056 0.000 1.002 149 L CA -0.271 54.586 54.840 0.029 0.000 0.818 149 L CB 2.024 44.085 42.059 0.003 0.000 1.325 149 L HN 0.698 nan 8.230 nan 0.000 0.418 150 E N 1.925 122.161 120.200 0.060 0.000 2.165 150 E HA 0.337 4.687 4.350 0.000 0.000 0.266 150 E C -1.832 174.836 176.600 0.114 0.000 0.889 150 E CA -0.581 55.867 56.400 0.080 0.000 0.756 150 E CB 1.325 31.053 29.700 0.047 0.000 1.131 150 E HN 0.407 nan 8.360 nan 0.000 0.411 151 F N 4.503 124.446 119.950 -0.011 0.000 2.411 151 F HA 0.372 4.899 4.527 0.000 0.000 0.352 151 F C -0.831 174.966 175.800 -0.006 0.000 1.123 151 F CA -0.529 57.461 58.000 -0.017 0.000 1.044 151 F CB 1.136 40.115 39.000 -0.035 0.000 1.135 151 F HN 0.313 nan 8.300 nan 0.000 0.461 152 Q N 7.305 126.633 119.800 -0.786 0.000 2.309 152 Q HA 0.321 4.662 4.340 0.000 0.000 0.264 152 Q C -2.057 173.341 176.000 -1.003 0.000 1.008 152 Q CA -2.312 53.097 55.803 -0.657 0.000 0.853 152 Q CB 1.829 30.388 28.738 -0.299 0.000 1.314 152 Q HN 0.429 nan 8.270 nan 0.000 0.448 153 P HA -0.175 nan 4.420 nan 0.000 0.222 153 P C 0.995 178.189 177.300 -0.177 0.000 1.142 153 P CA 1.418 64.349 63.100 -0.282 0.000 0.788 153 P CB 0.309 31.994 31.700 -0.026 0.000 0.767 154 S N -2.227 113.349 115.700 -0.206 0.000 2.507 154 S HA 0.083 4.553 4.470 0.000 0.000 0.235 154 S C 1.791 176.327 174.600 -0.108 0.000 0.988 154 S CA 0.914 59.041 58.200 -0.120 0.000 0.944 154 S CB -1.176 61.960 63.200 -0.107 0.000 0.762 154 S HN 0.301 nan 8.310 nan 0.000 0.526 155 G N 1.082 109.766 108.800 -0.194 0.000 2.195 155 G HA2 -0.205 3.755 3.960 0.000 0.000 0.224 155 G HA3 -0.205 3.755 3.960 0.000 0.000 0.224 155 G C -0.230 174.626 174.900 -0.073 0.000 0.990 155 G CA -0.233 44.818 45.100 -0.082 0.000 0.639 155 G HN 0.489 nan 8.290 nan 0.000 0.514 156 N N 0.815 119.434 118.700 -0.136 0.000 2.442 156 N HA 0.433 5.173 4.740 0.000 0.000 0.265 156 N C -0.269 175.197 175.510 -0.074 0.000 1.138 156 N CA 0.335 53.339 53.050 -0.076 0.000 0.956 156 N CB 1.938 40.381 38.487 -0.073 0.000 1.067 156 N HN 0.158 nan 8.380 nan 0.000 0.474 157 V N 2.230 122.151 119.914 0.013 0.000 2.495 157 V HA 0.475 4.595 4.120 0.000 0.000 0.298 157 V C 0.140 176.246 176.094 0.020 0.000 1.031 157 V CA -0.471 61.858 62.300 0.049 0.000 0.871 157 V CB 2.085 33.975 31.823 0.111 0.000 0.988 157 V HN 0.579 nan 8.190 nan 0.000 0.432 158 T N 3.396 117.957 114.554 0.011 0.000 2.893 158 T HA 0.416 4.766 4.350 0.000 0.000 0.293 158 T C -0.781 173.910 174.700 -0.015 0.000 1.027 158 T CA -0.560 61.537 62.100 -0.005 0.000 0.988 158 T CB 2.113 70.978 68.868 -0.004 0.000 1.043 158 T HN 0.766 nan 8.240 nan 0.000 0.461 159 E N 2.592 122.770 120.200 -0.037 0.000 2.174 159 E HA 0.623 4.973 4.350 0.000 0.000 0.282 159 E C -1.064 175.478 176.600 -0.096 0.000 0.992 159 E CA -0.492 55.876 56.400 -0.052 0.000 0.803 159 E CB 0.508 30.174 29.700 -0.056 0.000 1.090 159 E HN 0.441 nan 8.360 nan 0.000 0.396 160 L N 2.887 124.053 121.223 -0.095 0.000 2.322 160 L HA 0.354 4.694 4.340 0.000 0.000 0.252 160 L C -0.130 176.644 176.870 -0.161 0.000 1.055 160 L CA -0.978 53.779 54.840 -0.137 0.000 0.849 160 L CB 0.640 42.691 42.059 -0.013 0.000 1.446 160 L HN 0.588 nan 8.230 nan 0.000 0.416 161 Y N -0.065 120.257 120.300 0.037 0.000 2.448 161 Y HA 0.407 4.957 4.550 0.000 0.000 0.289 161 Y C 1.169 177.094 175.900 0.041 0.000 1.114 161 Y CA 0.460 58.580 58.100 0.033 0.000 1.235 161 Y CB 0.455 38.927 38.460 0.020 0.000 1.045 161 Y HN 0.604 nan 8.280 nan 0.000 0.554 162 G N -1.881 107.029 108.800 0.183 0.000 2.547 162 G HA2 0.478 4.438 3.960 0.000 0.000 0.291 162 G HA3 0.478 4.438 3.960 0.000 0.000 0.291 162 G C -1.312 173.652 174.900 0.106 0.000 1.471 162 G CA -0.066 45.114 45.100 0.133 0.000 0.798 162 G HN -0.075 nan 8.290 nan 0.000 0.504 163 T N -1.860 112.752 114.554 0.096 0.000 2.652 163 T HA 0.789 5.139 4.350 0.000 0.000 0.303 163 T C -1.664 173.084 174.700 0.080 0.000 1.738 163 T CA 0.747 62.896 62.100 0.083 0.000 0.969 163 T CB 0.946 69.854 68.868 0.067 0.000 1.778 163 T HN 2.414 nan 8.240 nan 0.000 0.494 164 A N 1.209 124.071 122.820 0.070 0.000 2.594 164 A HA 0.886 5.206 4.320 0.000 0.000 0.295 164 A C -1.253 176.365 177.584 0.056 0.000 1.071 164 A CA -0.662 51.414 52.037 0.064 0.000 0.685 164 A CB 1.070 20.109 19.000 0.065 0.000 1.285 164 A HN 1.370 nan 8.150 nan 0.000 0.405 165 I N -1.464 119.138 120.570 0.054 0.000 2.969 165 I HA 0.969 5.139 4.170 0.000 0.000 0.307 165 I C 0.250 176.396 176.117 0.049 0.000 1.149 165 I CA -0.394 60.936 61.300 0.050 0.000 1.008 165 I CB 2.134 40.167 38.000 0.054 0.000 1.232 165 I HN 2.035 nan 8.210 nan 0.000 0.435 166 G N 2.042 110.869 108.800 0.045 0.000 2.422 166 G HA2 0.363 4.323 3.960 0.000 0.000 0.607 166 G HA3 0.363 4.323 3.960 0.000 0.000 0.607 166 G C -0.615 174.308 174.900 0.038 0.000 1.270 166 G CA -0.401 44.724 45.100 0.043 0.000 0.992 166 G HN 1.527 nan 8.290 nan 0.000 0.499 167 A N -0.180 122.661 122.820 0.035 0.000 2.488 167 A HA 0.633 4.953 4.320 0.000 0.000 0.249 167 A C 1.477 179.079 177.584 0.030 0.000 1.083 167 A CA 1.437 53.492 52.037 0.031 0.000 0.768 167 A CB -0.393 18.623 19.000 0.028 0.000 1.017 167 A HN 1.974 nan 8.150 nan 0.000 0.496 168 R N 0.966 121.483 120.500 0.029 0.000 3.953 168 R HA -0.231 4.109 4.340 0.000 0.000 0.340 168 R C 1.439 177.758 176.300 0.032 0.000 1.195 168 R CA 1.009 57.126 56.100 0.028 0.000 0.929 168 R CB -2.654 27.660 30.300 0.024 0.000 1.402 168 R HN 1.102 nan 8.270 nan 0.000 0.540 169 S N -0.045 115.676 115.700 0.036 0.000 2.419 169 S HA -0.271 4.199 4.470 0.000 0.000 0.235 169 S C 1.741 176.369 174.600 0.047 0.000 1.019 169 S CA 1.316 59.541 58.200 0.041 0.000 0.982 169 S CB -0.009 63.217 63.200 0.043 0.000 0.789 169 S HN 0.393 nan 8.310 nan 0.000 0.490 170 Q N 2.154 121.980 119.800 0.044 0.000 2.234 170 Q HA 0.031 4.371 4.340 0.000 0.000 0.206 170 Q C 1.914 177.947 176.000 0.056 0.000 0.980 170 Q CA 1.775 57.606 55.803 0.047 0.000 0.869 170 Q CB -1.310 27.452 28.738 0.040 0.000 0.912 170 Q HN 0.646 nan 8.270 nan 0.000 0.436 171 G N -0.173 108.657 108.800 0.051 0.000 2.464 171 G HA2 -0.191 3.769 3.960 0.000 0.000 0.214 171 G HA3 -0.191 3.769 3.960 0.000 0.000 0.214 171 G C 1.473 176.426 174.900 0.088 0.000 1.218 171 G CA 1.126 46.260 45.100 0.057 0.000 0.794 171 G HN 0.528 nan 8.290 nan 0.000 0.542 172 A N 0.516 123.380 122.820 0.073 0.000 1.948 172 A HA -0.096 4.224 4.320 0.000 0.000 0.220 172 A C 2.233 179.920 177.584 0.172 0.000 1.177 172 A CA 2.302 54.403 52.037 0.108 0.000 0.636 172 A CB -0.444 18.594 19.000 0.064 0.000 0.815 172 A HN 0.421 nan 8.150 nan 0.000 0.449 173 K N -1.209 119.261 120.400 0.117 0.000 2.097 173 K HA -0.106 4.214 4.320 0.000 0.000 0.205 173 K C 1.973 178.632 176.600 0.099 0.000 1.050 173 K CA 1.714 58.063 56.287 0.103 0.000 0.938 173 K CB -0.211 32.334 32.500 0.074 0.000 0.718 173 K HN 0.470 nan 8.250 nan 0.000 0.442 174 T N -0.071 114.543 114.554 0.100 0.000 2.857 174 T HA -0.148 4.202 4.350 0.000 0.000 0.266 174 T C 1.347 176.099 174.700 0.086 0.000 1.048 174 T CA 1.152 63.299 62.100 0.078 0.000 1.139 174 T CB -0.348 68.564 68.868 0.073 0.000 0.874 174 T HN 0.355 nan 8.240 nan 0.000 0.455 175 Y N 1.894 122.207 120.300 0.022 0.000 2.097 175 Y HA -0.104 4.446 4.550 0.000 0.000 0.282 175 Y C 1.944 177.857 175.900 0.020 0.000 1.152 175 Y CA 1.231 59.343 58.100 0.019 0.000 1.136 175 Y CB -0.572 37.899 38.460 0.020 0.000 0.975 175 Y HN 0.103 nan 8.280 nan 0.000 0.498 176 L N 0.288 121.512 121.223 0.001 0.000 2.046 176 L HA -0.210 4.130 4.340 0.000 0.000 0.208 176 L C 2.527 179.333 176.870 -0.107 0.000 1.077 176 L CA 1.909 56.698 54.840 -0.085 0.000 0.747 176 L CB -0.589 41.528 42.059 0.098 0.000 0.896 176 L HN 0.302 nan 8.230 nan 0.000 0.432 177 E N -0.421 119.756 120.200 -0.038 0.000 2.333 177 E HA -0.214 4.136 4.350 0.000 0.000 0.198 177 E C 2.279 178.836 176.600 -0.071 0.000 1.007 177 E CA 0.535 56.919 56.400 -0.026 0.000 0.845 177 E CB 0.231 29.937 29.700 0.009 0.000 0.766 177 E HN 0.195 nan 8.360 nan 0.000 0.507 178 R N -0.615 119.804 120.500 -0.134 0.000 2.103 178 R HA 0.054 4.394 4.340 0.000 0.000 0.212 178 R C 1.726 177.900 176.300 -0.211 0.000 1.107 178 R CA 1.260 57.270 56.100 -0.149 0.000 1.025 178 R CB -0.336 29.879 30.300 -0.141 0.000 0.929 178 R HN 0.074 nan 8.270 nan 0.000 0.456 179 T N 2.467 116.801 114.554 -0.367 0.000 3.163 179 T HA -0.026 4.324 4.350 0.000 0.000 0.260 179 T C 1.026 175.601 174.700 -0.210 0.000 1.156 179 T CA -0.158 61.727 62.100 -0.358 0.000 1.072 179 T CB -0.330 68.151 68.868 -0.645 0.000 0.937 179 T HN -0.022 nan 8.240 nan 0.000 0.528 184 G N 1.903 110.747 108.800 0.074 0.000 2.168 184 G HA2 -0.315 3.645 3.960 0.000 0.000 0.263 184 G HA3 -0.315 3.645 3.960 0.000 0.000 0.263 184 G C 0.221 175.093 174.900 -0.047 0.000 0.977 184 G CA 0.586 45.714 45.100 0.046 0.000 0.659 184 G HN 0.611 nan 8.290 nan 0.000 0.533 185 N N 0.231 118.855 118.700 -0.128 0.000 2.727 185 N HA 0.370 5.110 4.740 0.000 0.000 0.252 185 N C -0.857 174.522 175.510 -0.218 0.000 1.283 185 N CA -1.367 51.601 53.050 -0.137 0.000 0.782 185 N CB 1.464 39.913 38.487 -0.064 0.000 1.199 185 N HN 0.023 nan 8.380 nan 0.000 0.520 186 P HA -0.193 nan 4.420 nan 0.000 0.213 186 P C 0.428 177.681 177.300 -0.079 0.000 1.170 186 P CA 1.347 64.260 63.100 -0.310 0.000 0.902 186 P CB 0.326 31.879 31.700 -0.246 0.000 0.789 187 D N -0.264 120.136 120.400 -0.000 0.000 2.203 187 D HA -0.181 4.459 4.640 0.000 0.000 0.199 187 D C 1.942 178.310 176.300 0.114 0.000 0.997 187 D CA 1.091 55.169 54.000 0.131 0.000 0.863 187 D CB -0.222 40.602 40.800 0.041 0.000 0.928 187 D HN 0.263 nan 8.370 nan 0.000 0.458 188 E N 0.618 120.833 120.200 0.025 0.000 2.072 188 E HA -0.038 4.312 4.350 0.000 0.000 0.190 188 E C 2.409 179.029 176.600 0.033 0.000 0.982 188 E CA -0.018 56.398 56.400 0.027 0.000 0.803 188 E CB -0.333 29.366 29.700 -0.001 0.000 0.755 188 E HN 0.336 nan 8.360 nan 0.000 0.453 189 L N 0.630 121.854 121.223 0.001 0.000 2.046 189 L HA -0.149 4.191 4.340 0.000 0.000 0.208 189 L C 2.379 179.260 176.870 0.019 0.000 1.077 189 L CA 0.910 55.756 54.840 0.011 0.000 0.747 189 L CB -0.207 41.844 42.059 -0.013 0.000 0.896 189 L HN 0.124 nan 8.230 nan 0.000 0.432 190 I N -0.287 120.281 120.570 -0.003 0.000 2.179 190 I HA -0.356 3.814 4.170 0.000 0.000 0.242 190 I C 2.500 178.606 176.117 -0.019 0.000 1.088 190 I CA 1.414 62.664 61.300 -0.082 0.000 1.357 190 I CB -0.359 37.471 38.000 -0.283 0.000 1.051 190 I HN 0.225 nan 8.210 nan 0.000 0.409 191 K N 0.919 121.390 120.400 0.118 0.000 2.063 191 K HA -0.185 4.135 4.320 0.000 0.000 0.208 191 K C 2.250 178.897 176.600 0.079 0.000 1.048 191 K CA 1.598 57.970 56.287 0.143 0.000 0.928 191 K CB -0.280 32.305 32.500 0.143 0.000 0.713 191 K HN 0.337 nan 8.250 nan 0.000 0.442 192 A N 0.998 123.869 122.820 0.085 0.000 1.933 192 A HA -0.103 4.217 4.320 0.000 0.000 0.218 192 A C 2.372 180.030 177.584 0.124 0.000 1.175 192 A CA 1.947 54.062 52.037 0.130 0.000 0.628 192 A CB -1.042 18.033 19.000 0.125 0.000 0.814 192 A HN 0.449 nan 8.150 nan 0.000 0.444 193 G N -0.641 108.197 108.800 0.064 0.000 2.402 193 G HA2 -0.069 3.891 3.960 0.000 0.000 0.216 193 G HA3 -0.069 3.891 3.960 0.000 0.000 0.216 193 G C 1.457 176.351 174.900 -0.010 0.000 1.162 193 G CA 1.169 46.293 45.100 0.040 0.000 0.777 193 G HN 0.327 nan 8.290 nan 0.000 0.539 194 V N 0.642 120.539 119.914 -0.029 0.000 2.515 194 V HA -0.131 3.989 4.120 0.000 0.000 0.250 194 V C 2.491 178.531 176.094 -0.089 0.000 1.058 194 V CA 2.079 64.352 62.300 -0.045 0.000 1.064 194 V CB -0.277 31.539 31.823 -0.011 0.000 0.675 194 V HN 0.542 nan 8.190 nan 0.000 0.461 195 E N 0.208 120.337 120.200 -0.117 0.000 2.152 195 E HA -0.141 4.209 4.350 0.000 0.000 0.192 195 E C 2.218 178.455 176.600 -0.605 0.000 0.983 195 E CA 1.070 57.308 56.400 -0.270 0.000 0.818 195 E CB -0.145 29.442 29.700 -0.187 0.000 0.758 195 E HN 0.591 nan 8.360 nan 0.000 0.467 196 A N 0.928 123.441 122.820 -0.511 0.000 1.897 196 A HA -0.079 4.241 4.320 0.000 0.000 0.215 196 A C 2.147 179.608 177.584 -0.205 0.000 1.181 196 A CA 0.728 52.479 52.037 -0.477 0.000 0.620 196 A CB -0.425 18.635 19.000 0.101 0.000 0.821 196 A HN 0.416 nan 8.150 nan 0.000 0.443 197 I N 0.686 121.185 120.570 -0.118 0.000 2.315 197 I HA -0.205 3.965 4.170 0.000 0.000 0.248 197 I C 2.385 178.460 176.117 -0.070 0.000 1.117 197 I CA 1.637 62.901 61.300 -0.059 0.000 1.404 197 I CB 0.013 37.993 38.000 -0.032 0.000 1.071 197 I HN 0.436 nan 8.210 nan 0.000 0.419 198 S N -0.465 115.171 115.700 -0.106 0.000 2.507 198 S HA -0.194 4.276 4.470 0.000 0.000 0.235 198 S C 1.700 176.248 174.600 -0.088 0.000 0.988 198 S CA 0.525 58.675 58.200 -0.084 0.000 0.944 198 S CB -0.259 62.887 63.200 -0.089 0.000 0.762 198 S HN 0.436 nan 8.310 nan 0.000 0.526 199 Q N 1.224 120.948 119.800 -0.126 0.000 2.482 199 Q HA 0.257 4.597 4.340 0.000 0.000 0.209 199 Q C 1.018 177.002 176.000 -0.026 0.000 0.961 199 Q CA 0.466 56.217 55.803 -0.086 0.000 0.945 199 Q CB -0.184 28.487 28.738 -0.111 0.000 1.012 199 Q HN 0.539 nan 8.270 nan 0.000 0.515 200 S N -1.208 114.479 115.700 -0.022 0.000 2.701 200 S HA 0.301 4.771 4.470 0.000 0.000 0.242 200 S C 0.108 174.710 174.600 0.004 0.000 1.025 200 S CA -0.347 57.854 58.200 0.002 0.000 1.016 200 S CB 0.524 63.731 63.200 0.012 0.000 0.977 200 S HN 0.205 nan 8.310 nan 0.000 0.546 201 L N 1.129 122.349 121.223 -0.005 0.000 2.482 201 L HA 0.452 4.792 4.340 0.000 0.000 0.242 201 L C 1.456 178.330 176.870 0.006 0.000 1.210 201 L CA 0.073 54.914 54.840 0.002 0.000 0.819 201 L CB 0.347 42.403 42.059 -0.005 0.000 1.203 201 L HN 0.195 nan 8.230 nan 0.000 0.495 202 R N -0.969 119.537 120.500 0.010 0.000 2.380 202 R HA -0.107 4.233 4.340 0.000 0.000 0.030 202 R C 1.078 177.387 176.300 0.014 0.000 0.818 202 R CA 0.572 56.679 56.100 0.011 0.000 3.287 202 R CB -0.779 29.529 30.300 0.013 0.000 0.949 202 R HN 0.728 nan 8.270 nan 0.000 0.552 203 D N 0.756 121.167 120.400 0.018 0.000 2.088 203 D HA -0.125 4.515 4.640 0.000 0.000 0.196 203 D C 0.460 176.774 176.300 0.023 0.000 0.983 203 D CA 2.081 56.093 54.000 0.021 0.000 0.846 203 D CB 0.199 41.015 40.800 0.027 0.000 0.992 203 D HN 0.497 nan 8.370 nan 0.000 0.448 211 S N 4.729 120.420 115.700 -0.015 0.000 2.672 211 S HA 0.907 5.377 4.470 0.000 0.000 0.291 211 S C -1.257 173.330 174.600 -0.022 0.000 1.145 211 S CA -0.575 57.622 58.200 -0.005 0.000 1.013 211 S CB 0.707 63.915 63.200 0.013 0.000 1.017 211 S HN 0.513 nan 8.310 nan 0.000 0.487 212 I N 2.843 123.398 120.570 -0.026 0.000 2.785 212 I HA 0.813 4.983 4.170 0.000 0.000 0.302 212 I C -0.208 175.847 176.117 -0.103 0.000 1.069 212 I CA -0.940 60.325 61.300 -0.059 0.000 1.045 212 I CB 1.850 39.790 38.000 -0.100 0.000 1.236 212 I HN 0.741 nan 8.210 nan 0.000 0.429 213 A N 5.699 128.416 122.820 -0.171 0.000 2.520 213 A HA 0.863 5.183 4.320 0.000 0.000 0.298 213 A C -1.505 175.869 177.584 -0.349 0.000 1.051 213 A CA -0.465 51.333 52.037 -0.400 0.000 0.690 213 A CB 2.387 21.095 19.000 -0.487 0.000 1.281 213 A HN 0.730 nan 8.150 nan 0.000 0.402 214 I N 1.366 121.672 120.570 -0.440 0.000 2.894 214 I HA 0.803 4.973 4.170 0.000 0.000 0.302 214 I C -1.691 174.300 176.117 -0.209 0.000 1.188 214 I CA -0.981 60.201 61.300 -0.197 0.000 1.014 214 I CB 2.162 40.172 38.000 0.017 0.000 1.242 214 I HN 0.723 nan 8.210 nan 0.000 0.430 215 V N 5.592 125.499 119.914 -0.012 0.000 3.012 215 V HA 1.029 5.149 4.120 0.000 0.000 0.307 215 V C -0.607 175.467 176.094 -0.033 0.000 1.166 215 V CA 0.512 62.844 62.300 0.052 0.000 0.974 215 V CB 1.820 33.793 31.823 0.250 0.000 1.040 215 V HN 1.084 nan 8.190 nan 0.000 0.428 216 G N 3.355 112.013 108.800 -0.235 0.000 2.342 216 G HA2 0.279 4.239 3.960 0.000 0.000 0.297 216 G HA3 0.279 4.239 3.960 0.000 0.000 0.297 216 G C -0.066 174.157 174.900 -1.128 0.000 1.313 216 G CA 0.081 44.713 45.100 -0.780 0.000 0.830 216 G HN 0.956 nan 8.290 nan 0.000 0.506 217 K N -1.034 118.347 120.400 -1.698 0.000 2.067 217 K HA -0.251 4.069 4.320 0.000 0.000 0.226 217 K C 0.521 176.832 176.600 -0.482 0.000 1.046 217 K CA 2.675 58.283 56.287 -1.131 0.000 0.967 217 K CB -0.071 32.106 32.500 -0.538 0.000 0.749 217 K HN 0.349 nan 8.250 nan 0.000 0.456 218 D N -0.624 119.583 120.400 -0.321 0.000 2.696 218 D HA 0.150 4.790 4.640 0.000 0.000 0.269 218 D C -1.191 175.055 176.300 -0.090 0.000 1.319 218 D CA 0.110 54.030 54.000 -0.134 0.000 0.826 218 D CB 1.266 42.030 40.800 -0.060 0.000 1.086 218 D HN 0.069 nan 8.370 nan 0.000 0.481 219 T N 2.260 116.728 114.554 -0.144 0.000 2.864 219 T HA 0.355 4.705 4.350 0.000 0.000 0.299 219 T C -2.696 171.995 174.700 -0.016 0.000 1.011 219 T CA -1.407 60.662 62.100 -0.052 0.000 0.975 219 T CB 2.557 71.412 68.868 -0.022 0.000 0.962 219 T HN -0.078 nan 8.240 nan 0.000 0.448 220 P HA 0.203 nan 4.420 nan 0.000 0.276 220 P C -0.037 177.320 177.300 0.095 0.000 1.230 220 P CA -0.652 62.498 63.100 0.082 0.000 0.776 220 P CB 0.532 32.276 31.700 0.073 0.000 0.888 221 F N 4.221 124.167 119.950 -0.007 0.000 2.512 221 F HA -0.014 4.513 4.527 0.000 0.000 0.406 221 F C 0.172 175.921 175.800 -0.085 0.000 0.990 221 F CA 1.306 59.283 58.000 -0.039 0.000 1.137 221 F CB -0.180 38.795 39.000 -0.040 0.000 0.960 221 F HN 0.325 nan 8.300 nan 0.000 0.533 222 T N 4.871 119.123 114.554 -0.504 0.000 2.909 222 T HA 0.686 5.036 4.350 0.000 0.000 0.299 222 T C -0.774 173.441 174.700 -0.809 0.000 1.073 222 T CA -0.974 60.832 62.100 -0.491 0.000 0.999 222 T CB 1.740 70.362 68.868 -0.410 0.000 1.098 222 T HN 0.318 nan 8.240 nan 0.000 0.477 223 I N 2.229 122.438 120.570 -0.602 0.000 2.392 223 I HA 0.500 4.670 4.170 0.000 0.000 0.295 223 I C -1.076 174.718 176.117 -0.539 0.000 0.985 223 I CA -1.040 59.954 61.300 -0.509 0.000 1.221 223 I CB 0.971 38.860 38.000 -0.186 0.000 1.366 223 I HN 0.610 nan 8.210 nan 0.000 0.467 224 Y N 3.859 124.107 120.300 -0.088 0.000 2.331 224 Y HA 0.585 5.135 4.550 0.000 0.000 0.334 224 Y C -0.361 175.513 175.900 -0.044 0.000 0.960 224 Y CA -1.056 57.012 58.100 -0.054 0.000 1.130 224 Y CB 1.329 39.752 38.460 -0.061 0.000 1.164 224 Y HN 0.448 nan 8.280 nan 0.000 0.458 225 D N 1.363 121.840 120.400 0.129 0.000 2.819 225 D HA 0.511 5.151 4.640 0.000 0.000 0.232 225 D C 0.498 176.830 176.300 0.053 0.000 1.160 225 D CA 0.399 54.437 54.000 0.063 0.000 0.858 225 D CB 2.605 43.427 40.800 0.038 0.000 1.610 225 D HN 0.734 nan 8.370 nan 0.000 0.481 226 G N 2.692 111.503 108.800 0.019 0.000 2.550 226 G HA2 -0.376 3.584 3.960 0.000 0.000 0.277 226 G HA3 -0.376 3.584 3.960 0.000 0.000 0.277 226 G C 1.036 175.946 174.900 0.018 0.000 1.190 226 G CA 0.945 46.048 45.100 0.005 0.000 0.971 226 G HN 0.519 nan 8.290 nan 0.000 0.559 227 E N 0.097 120.305 120.200 0.013 0.000 2.164 227 E HA -0.110 4.240 4.350 0.000 0.000 0.206 227 E C 2.709 179.319 176.600 0.017 0.000 1.032 227 E CA 3.124 59.530 56.400 0.010 0.000 0.832 227 E CB -1.069 28.636 29.700 0.009 0.000 0.742 227 E HN 1.583 nan 8.360 nan 0.000 0.460 228 A N 0.654 123.498 122.820 0.040 0.000 2.172 228 A HA -0.018 4.302 4.320 0.000 0.000 0.216 228 A C 2.175 179.789 177.584 0.051 0.000 1.154 228 A CA 1.400 53.459 52.037 0.037 0.000 0.701 228 A CB -0.468 18.601 19.000 0.116 0.000 0.789 228 A HN 0.331 nan 8.150 nan 0.000 0.465 229 V N -4.755 115.211 119.914 0.088 0.000 3.578 229 V HA 0.484 4.604 4.120 0.000 0.000 0.290 229 V C 2.007 178.205 176.094 0.174 0.000 1.376 229 V CA 0.646 63.047 62.300 0.168 0.000 1.083 229 V CB -0.670 31.202 31.823 0.081 0.000 0.911 229 V HN 0.366 nan 8.190 nan 0.000 0.433 230 A N 2.767 125.625 122.820 0.063 0.000 1.903 230 A HA -0.243 4.077 4.320 0.000 0.000 0.219 230 A C 2.084 179.654 177.584 -0.024 0.000 1.191 230 A CA 2.434 54.479 52.037 0.013 0.000 0.638 230 A CB -0.650 18.340 19.000 -0.017 0.000 0.823 230 A HN 0.703 nan 8.150 nan 0.000 0.451 231 K N -0.938 119.401 120.400 -0.103 0.000 2.687 231 K HA -0.089 4.231 4.320 0.000 0.000 0.197 231 K C 0.000 176.313 176.600 -0.478 0.000 1.018 231 K CA 1.083 57.192 56.287 -0.296 0.000 1.035 231 K CB -0.579 31.672 32.500 -0.416 0.000 0.834 231 K HN 0.658 nan 8.250 nan 0.000 0.496 232 Y N -0.273 119.990 120.300 -0.062 0.000 2.499 232 Y HA 0.278 4.828 4.550 0.000 0.000 0.253 232 Y C 0.943 176.816 175.900 -0.045 0.000 1.105 232 Y CA -0.859 57.209 58.100 -0.053 0.000 1.240 232 Y CB 0.636 39.064 38.460 -0.054 0.000 1.289 232 Y HN -0.118 nan 8.280 nan 0.000 0.534 233 I N 0.000 120.617 120.570 0.078 0.000 2.984 233 I HA 0.000 4.170 4.170 0.000 0.000 0.288 233 I CA 0.000 61.319 61.300 0.032 0.000 1.566 233 I CB 0.000 38.007 38.000 0.011 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494