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 1g57_1_B DATA FIRST_RESID 4 DATA SEQUENCE TLLSSFGTPF ERVENALAAL REGRGVMVLD XXXXXNEGDM IFPAETMTVE DATA SEQUENCE QMALTIRHGS GIVCLCITED RRKQLDLPMM VENNTSAYGT GFTVTIEAAE DATA SEQUENCE GVTTGVSAAD RITTVRAAIA DGAKPSDLNR PGHVFPLRAQ AGGVLTRGGH DATA SEQUENCE TEATIDLMTL AGFKPAGVLC ELTNDDGTMA RAPECIEFAN KHNMALVTIE DATA SEQUENCE DLVAYRQAHE RKAS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.751 174.700 0.085 0.000 1.109 4 T CA 0.000 62.132 62.100 0.053 0.000 1.349 4 T CB 0.000 68.891 68.868 0.038 0.000 0.612 5 L N 1.128 122.417 121.223 0.110 0.000 2.079 5 L HA 0.093 4.433 4.340 -0.000 0.000 0.210 5 L C 2.421 179.385 176.870 0.156 0.000 1.081 5 L CA 1.722 56.669 54.840 0.178 0.000 0.752 5 L CB -1.160 40.978 42.059 0.132 0.000 0.896 5 L HN 0.813 nan 8.230 nan 0.000 0.433 6 L N -1.454 119.822 121.223 0.089 0.000 2.017 6 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 6 L C 2.517 179.407 176.870 0.034 0.000 1.073 6 L CA 1.790 56.668 54.840 0.064 0.000 0.745 6 L CB -0.813 41.269 42.059 0.038 0.000 0.894 6 L HN 0.157 nan 8.230 nan 0.000 0.432 7 S N -0.495 115.214 115.700 0.014 0.000 2.359 7 S HA -0.185 4.285 4.470 -0.000 0.000 0.224 7 S C 2.033 176.585 174.600 -0.080 0.000 1.035 7 S CA 1.567 59.753 58.200 -0.023 0.000 1.018 7 S CB -0.484 62.702 63.200 -0.023 0.000 0.876 7 S HN 0.807 nan 8.310 nan 0.000 0.448 8 S N 0.043 115.683 115.700 -0.099 0.000 2.395 8 S HA 0.139 4.609 4.470 -0.000 0.000 0.225 8 S C 1.225 175.430 174.600 -0.658 0.000 1.027 8 S CA 0.594 58.576 58.200 -0.364 0.000 0.965 8 S CB -0.365 62.615 63.200 -0.366 0.000 0.812 8 S HN 0.498 nan 8.310 nan 0.000 0.482 9 F N 1.522 121.482 119.950 0.016 0.000 2.798 9 F HA 0.529 5.056 4.527 -0.000 0.000 0.328 9 F C 1.288 177.102 175.800 0.022 0.000 1.098 9 F CA 0.265 58.276 58.000 0.017 0.000 1.172 9 F CB 1.248 40.259 39.000 0.018 0.000 1.072 9 F HN 0.566 nan 8.300 nan 0.000 0.555 10 G N 0.689 109.562 108.800 0.121 0.000 2.498 10 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.651 10 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.651 10 G C -0.167 174.792 174.900 0.100 0.000 1.284 10 G CA -0.735 44.422 45.100 0.095 0.000 0.950 10 G HN 0.280 nan 8.290 nan 0.000 0.511 11 T N -1.065 113.538 114.554 0.082 0.000 2.726 11 T HA 0.561 4.911 4.350 -0.000 0.000 0.294 11 T C -0.871 173.901 174.700 0.120 0.000 1.013 11 T CA -0.161 61.980 62.100 0.068 0.000 0.996 11 T CB 1.269 70.154 68.868 0.029 0.000 1.016 11 T HN 0.330 nan 8.240 nan 0.000 0.529 12 P HA -0.084 nan 4.420 nan 0.000 0.215 12 P C 1.332 178.879 177.300 0.411 0.000 1.157 12 P CA 1.166 64.405 63.100 0.230 0.000 0.874 12 P CB -0.162 31.685 31.700 0.245 0.000 0.790 13 F N -0.118 119.917 119.950 0.142 0.000 2.234 13 F HA -0.065 4.462 4.527 -0.000 0.000 0.299 13 F C 2.199 178.083 175.800 0.140 0.000 1.087 13 F CA 0.528 58.666 58.000 0.230 0.000 1.340 13 F CB -1.590 37.589 39.000 0.298 0.000 1.031 13 F HN 0.067 nan 8.300 nan 0.000 0.500 14 E N 0.013 120.380 120.200 0.278 0.000 2.077 14 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 14 E C 2.323 178.996 176.600 0.121 0.000 0.989 14 E CA 0.861 57.363 56.400 0.170 0.000 0.800 14 E CB -0.143 29.635 29.700 0.130 0.000 0.746 14 E HN 0.359 nan 8.360 nan 0.000 0.452 15 R N 0.477 121.053 120.500 0.126 0.000 2.081 15 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 15 R C 2.465 178.756 176.300 -0.015 0.000 1.131 15 R CA 1.223 57.370 56.100 0.078 0.000 0.960 15 R CB -0.506 29.842 30.300 0.079 0.000 0.856 15 R HN 0.072 nan 8.270 nan 0.000 0.436 16 V N 1.732 121.605 119.914 -0.068 0.000 2.261 16 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 16 V C 2.271 178.210 176.094 -0.258 0.000 1.047 16 V CA 1.862 63.995 62.300 -0.278 0.000 1.015 16 V CB -0.489 30.947 31.823 -0.645 0.000 0.642 16 V HN 0.351 nan 8.190 nan 0.000 0.446 17 E N 0.372 120.476 120.200 -0.160 0.000 2.085 17 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 17 E C 2.039 178.618 176.600 -0.034 0.000 0.994 17 E CA 1.450 57.803 56.400 -0.078 0.000 0.801 17 E CB -0.411 29.316 29.700 0.045 0.000 0.743 17 E HN 0.591 nan 8.360 nan 0.000 0.453 18 N N 1.071 119.773 118.700 0.003 0.000 2.166 18 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 18 N C 1.714 177.226 175.510 0.003 0.000 1.019 18 N CA 1.260 54.328 53.050 0.028 0.000 0.856 18 N CB -0.388 38.148 38.487 0.081 0.000 0.993 18 N HN 0.165 nan 8.380 nan 0.000 0.426 19 A N 1.099 123.894 122.820 -0.042 0.000 1.898 19 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 19 A C 2.272 179.827 177.584 -0.049 0.000 1.181 19 A CA 0.890 52.888 52.037 -0.066 0.000 0.620 19 A CB -0.710 18.222 19.000 -0.113 0.000 0.819 19 A HN 0.223 nan 8.150 nan 0.000 0.442 20 L N -0.746 120.435 121.223 -0.071 0.000 2.083 20 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 20 L C 3.036 179.910 176.870 0.006 0.000 1.083 20 L CA 1.101 55.918 54.840 -0.039 0.000 0.752 20 L CB -0.683 41.327 42.059 -0.082 0.000 0.899 20 L HN 0.412 nan 8.230 nan 0.000 0.433 21 A N 0.257 123.078 122.820 0.002 0.000 1.898 21 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 21 A C 2.593 180.206 177.584 0.049 0.000 1.181 21 A CA 1.605 53.656 52.037 0.023 0.000 0.620 21 A CB -0.677 18.337 19.000 0.023 0.000 0.819 21 A HN 0.380 nan 8.150 nan 0.000 0.442 22 A N -0.044 122.802 122.820 0.043 0.000 1.908 22 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 22 A C 2.181 179.813 177.584 0.080 0.000 1.181 22 A CA 1.592 53.660 52.037 0.052 0.000 0.627 22 A CB -0.671 18.344 19.000 0.025 0.000 0.818 22 A HN 0.483 nan 8.150 nan 0.000 0.445 23 L N -1.103 120.175 121.223 0.091 0.000 1.989 23 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 23 L C 2.918 179.989 176.870 0.334 0.000 1.071 23 L CA 1.825 56.771 54.840 0.176 0.000 0.749 23 L CB -0.546 41.643 42.059 0.216 0.000 0.890 23 L HN 0.361 nan 8.230 nan 0.000 0.431 24 R N 0.150 120.824 120.500 0.290 0.000 2.096 24 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 24 R C 1.905 178.327 176.300 0.202 0.000 1.127 24 R CA 1.333 57.586 56.100 0.256 0.000 0.968 24 R CB -0.313 30.008 30.300 0.035 0.000 0.861 24 R HN 0.493 nan 8.270 nan 0.000 0.440 25 E N -0.421 119.860 120.200 0.136 0.000 2.516 25 E HA 0.002 4.352 4.350 -0.000 0.000 0.199 25 E C 0.754 177.425 176.600 0.117 0.000 1.069 25 E CA 0.404 56.867 56.400 0.105 0.000 0.876 25 E CB 0.268 30.015 29.700 0.077 0.000 0.843 25 E HN 0.562 nan 8.360 nan 0.000 0.530 26 G N 1.735 110.623 108.800 0.147 0.000 2.132 26 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.234 26 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.234 26 G C 0.083 175.075 174.900 0.152 0.000 0.989 26 G CA -0.075 45.105 45.100 0.133 0.000 0.676 26 G HN 0.146 nan 8.290 nan 0.000 0.522 27 R N -0.241 120.344 120.500 0.141 0.000 2.758 27 R HA 0.642 4.982 4.340 -0.000 0.000 0.265 27 R C 0.972 177.331 176.300 0.098 0.000 1.016 27 R CA -0.222 55.967 56.100 0.148 0.000 1.040 27 R CB 1.116 31.473 30.300 0.095 0.000 1.152 27 R HN 0.238 nan 8.270 nan 0.000 0.503 28 G N 0.030 108.854 108.800 0.040 0.000 2.543 28 G HA2 0.465 4.425 3.960 -0.000 0.000 0.290 28 G HA3 0.465 4.425 3.960 -0.000 0.000 0.290 28 G C -0.931 173.783 174.900 -0.309 0.000 1.310 28 G CA -0.421 44.387 45.100 -0.488 0.000 1.025 28 G HN 0.258 nan 8.290 nan 0.000 0.502 29 V N 0.777 120.441 119.914 -0.415 0.000 2.709 29 V HA 0.380 4.500 4.120 -0.000 0.000 0.308 29 V C -0.440 175.510 176.094 -0.240 0.000 1.062 29 V CA -0.836 61.312 62.300 -0.252 0.000 0.901 29 V CB 1.971 33.676 31.823 -0.197 0.000 1.003 29 V HN 0.601 nan 8.190 nan 0.000 0.425 30 M N 4.190 123.677 119.600 -0.188 0.000 2.108 30 M HA 0.453 4.933 4.480 -0.000 0.000 0.354 30 M C -0.711 175.506 176.300 -0.138 0.000 1.229 30 M CA -0.328 54.886 55.300 -0.143 0.000 1.081 30 M CB 1.207 33.733 32.600 -0.123 0.000 1.606 30 M HN 0.379 nan 8.290 nan 0.000 0.467 31 V N 6.077 125.954 119.914 -0.063 0.000 2.357 31 V HA 0.483 4.603 4.120 -0.000 0.000 0.284 31 V C 0.095 176.247 176.094 0.097 0.000 1.018 31 V CA -0.625 61.673 62.300 -0.004 0.000 0.841 31 V CB 1.524 33.375 31.823 0.047 0.000 0.991 31 V HN 0.682 nan 8.190 nan 0.000 0.437 32 L N 4.335 125.573 121.223 0.024 0.000 2.331 32 L HA 0.628 4.968 4.340 -0.000 0.000 0.275 32 L C -0.026 176.851 176.870 0.011 0.000 1.022 32 L CA -0.806 54.082 54.840 0.080 0.000 0.812 32 L CB 1.998 44.067 42.059 0.016 0.000 1.257 32 L HN 0.696 nan 8.230 nan 0.000 0.435 40 E N 2.529 122.766 120.200 0.063 0.000 2.199 40 E HA 0.646 4.996 4.350 -0.000 0.000 0.265 40 E C -0.972 175.643 176.600 0.026 0.000 0.882 40 E CA -0.978 55.432 56.400 0.017 0.000 0.759 40 E CB 1.168 30.878 29.700 0.015 0.000 1.148 40 E HN 0.622 nan 8.360 nan 0.000 0.412 41 G N 3.361 112.121 108.800 -0.067 0.000 2.470 41 G HA2 0.427 4.386 3.960 -0.000 0.000 0.320 41 G HA3 0.427 4.386 3.960 -0.000 0.000 0.320 41 G C -1.130 173.661 174.900 -0.182 0.000 1.245 41 G CA -0.534 44.529 45.100 -0.061 0.000 0.935 41 G HN 0.500 nan 8.290 nan 0.000 0.476 42 D N 1.462 121.754 120.400 -0.180 0.000 2.362 42 D HA 0.434 5.074 4.640 -0.000 0.000 0.247 42 D C 0.181 176.407 176.300 -0.122 0.000 1.050 42 D CA -0.240 53.640 54.000 -0.200 0.000 0.839 42 D CB 1.952 42.602 40.800 -0.249 0.000 1.283 42 D HN 0.210 nan 8.370 nan 0.000 0.477 43 M N 2.157 121.691 119.600 -0.111 0.000 2.180 43 M HA 0.439 4.919 4.480 -0.000 0.000 0.358 43 M C 0.020 176.228 176.300 -0.153 0.000 1.233 43 M CA -0.419 54.812 55.300 -0.116 0.000 1.114 43 M CB 0.871 33.493 32.600 0.036 0.000 1.594 43 M HN 0.366 nan 8.290 nan 0.000 0.467 44 I N -0.434 119.910 120.570 -0.376 0.000 2.730 44 I HA 0.786 4.956 4.170 -0.000 0.000 0.298 44 I C -1.792 173.912 176.117 -0.688 0.000 1.089 44 I CA -0.712 60.398 61.300 -0.318 0.000 1.041 44 I CB 2.062 39.967 38.000 -0.159 0.000 1.235 44 I HN 0.529 nan 8.210 nan 0.000 0.423 45 F N 2.908 122.829 119.950 -0.049 0.000 2.613 45 F HA 0.623 5.150 4.527 -0.000 0.000 0.310 45 F C -2.587 173.125 175.800 -0.146 0.000 1.085 45 F CA -2.327 55.622 58.000 -0.084 0.000 0.945 45 F CB 1.961 40.919 39.000 -0.069 0.000 1.298 45 F HN 0.248 nan 8.300 nan 0.000 0.455 46 P HA 0.140 nan 4.420 nan 0.000 0.267 46 P C -0.003 177.191 177.300 -0.177 0.000 1.205 46 P CA 0.176 63.084 63.100 -0.320 0.000 0.765 46 P CB 1.027 32.162 31.700 -0.942 0.000 0.828 47 A N 4.327 127.073 122.820 -0.123 0.000 1.972 47 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 47 A C 1.740 179.269 177.584 -0.091 0.000 1.169 47 A CA 1.507 53.502 52.037 -0.070 0.000 0.635 47 A CB -0.906 18.072 19.000 -0.038 0.000 0.810 47 A HN 0.693 nan 8.150 nan 0.000 0.446 48 E N -0.426 119.693 120.200 -0.135 0.000 2.427 48 E HA -0.086 4.264 4.350 -0.000 0.000 0.196 48 E C 1.288 177.832 176.600 -0.093 0.000 1.028 48 E CA 1.380 57.728 56.400 -0.086 0.000 0.864 48 E CB -0.371 29.316 29.700 -0.023 0.000 0.813 48 E HN 0.612 nan 8.360 nan 0.000 0.514 49 T N -2.369 112.090 114.554 -0.159 0.000 2.975 49 T HA 0.212 4.562 4.350 -0.000 0.000 0.261 49 T C 0.796 175.447 174.700 -0.082 0.000 0.984 49 T CA -0.523 61.519 62.100 -0.098 0.000 0.911 49 T CB -0.119 68.693 68.868 -0.092 0.000 1.127 49 T HN 0.061 nan 8.240 nan 0.000 0.514 50 M N 4.380 123.922 119.600 -0.097 0.000 2.261 50 M HA 0.159 4.639 4.480 -0.000 0.000 0.350 50 M C 0.365 176.574 176.300 -0.152 0.000 1.343 50 M CA 0.439 55.654 55.300 -0.143 0.000 1.003 50 M CB 0.554 33.066 32.600 -0.148 0.000 1.848 50 M HN 0.503 nan 8.290 nan 0.000 0.456 51 T N 1.224 115.663 114.554 -0.191 0.000 2.912 51 T HA 0.334 4.684 4.350 -0.000 0.000 0.280 51 T C 1.031 175.638 174.700 -0.154 0.000 0.989 51 T CA -1.145 60.874 62.100 -0.136 0.000 0.995 51 T CB 1.278 70.082 68.868 -0.106 0.000 1.077 51 T HN 0.532 nan 8.240 nan 0.000 0.531 52 V N 0.765 120.618 119.914 -0.101 0.000 2.332 52 V HA -0.138 3.982 4.120 -0.000 0.000 0.248 52 V C 2.827 178.862 176.094 -0.098 0.000 1.055 52 V CA 2.402 64.648 62.300 -0.089 0.000 1.038 52 V CB -1.015 30.773 31.823 -0.059 0.000 0.651 52 V HN 1.056 nan 8.190 nan 0.000 0.450 53 E N -0.393 119.753 120.200 -0.090 0.000 2.110 53 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 53 E C 2.301 178.827 176.600 -0.122 0.000 0.988 53 E CA 1.329 57.683 56.400 -0.077 0.000 0.804 53 E CB -0.073 29.595 29.700 -0.054 0.000 0.745 53 E HN 0.665 nan 8.360 nan 0.000 0.458 54 Q N -0.463 119.196 119.800 -0.235 0.000 2.167 54 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 54 Q C 2.066 177.823 176.000 -0.405 0.000 0.970 54 Q CA 1.474 57.006 55.803 -0.451 0.000 0.855 54 Q CB -0.102 28.052 28.738 -0.973 0.000 0.911 54 Q HN 0.299 nan 8.270 nan 0.000 0.438 55 M N 0.506 119.931 119.600 -0.292 0.000 2.117 55 M HA -0.108 4.372 4.480 -0.000 0.000 0.262 55 M C 1.945 178.193 176.300 -0.086 0.000 1.065 55 M CA 1.836 57.033 55.300 -0.171 0.000 1.114 55 M CB -0.337 32.189 32.600 -0.124 0.000 1.361 55 M HN 0.144 nan 8.290 nan 0.000 0.408 56 A N -0.077 122.698 122.820 -0.076 0.000 1.902 56 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 56 A C 2.183 179.756 177.584 -0.017 0.000 1.181 56 A CA 1.905 53.917 52.037 -0.041 0.000 0.623 56 A CB -1.239 17.741 19.000 -0.034 0.000 0.818 56 A HN 0.607 nan 8.150 nan 0.000 0.443 57 L N -0.401 120.824 121.223 0.002 0.000 2.083 57 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 57 L C 2.491 179.451 176.870 0.151 0.000 1.083 57 L CA 2.600 57.501 54.840 0.103 0.000 0.752 57 L CB -0.682 41.443 42.059 0.110 0.000 0.899 57 L HN 0.373 nan 8.230 nan 0.000 0.433 58 T N -0.078 114.531 114.554 0.092 0.000 2.746 58 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 58 T C 1.887 176.624 174.700 0.061 0.000 1.039 58 T CA 2.105 64.277 62.100 0.119 0.000 1.142 58 T CB -0.346 68.583 68.868 0.102 0.000 0.866 58 T HN 0.323 nan 8.240 nan 0.000 0.444 59 I N 0.698 121.280 120.570 0.021 0.000 2.315 59 I HA -0.101 4.069 4.170 -0.000 0.000 0.248 59 I C 2.718 178.813 176.117 -0.038 0.000 1.117 59 I CA 0.850 62.151 61.300 0.001 0.000 1.404 59 I CB -0.226 37.772 38.000 -0.005 0.000 1.071 59 I HN 0.033 nan 8.210 nan 0.000 0.419 60 R N 0.586 121.039 120.500 -0.079 0.000 2.075 60 R HA -0.150 4.190 4.340 -0.000 0.000 0.232 60 R C 2.024 178.136 176.300 -0.314 0.000 1.126 60 R CA 1.876 57.848 56.100 -0.214 0.000 0.963 60 R CB -0.567 29.559 30.300 -0.289 0.000 0.858 60 R HN 0.400 nan 8.270 nan 0.000 0.435 61 H N -1.438 117.644 119.070 0.021 0.000 2.622 61 H HA 0.351 4.907 4.556 0.000 0.000 0.269 61 H C 0.632 175.879 175.328 -0.134 0.000 0.977 61 H CA 0.648 56.674 56.048 -0.036 0.000 1.179 61 H CB 0.432 30.175 29.762 -0.030 0.000 1.458 61 H HN 0.312 nan 8.280 nan 0.000 0.531 62 G N -0.013 108.785 108.800 -0.004 0.000 2.671 62 G HA2 0.189 4.149 3.960 -0.000 0.000 0.275 62 G HA3 0.189 4.149 3.960 -0.000 0.000 0.275 62 G C 1.042 175.919 174.900 -0.038 0.000 1.368 62 G CA 0.156 45.229 45.100 -0.046 0.000 1.044 62 G HN 0.230 nan 8.290 nan 0.000 0.543 63 S N -1.914 113.760 115.700 -0.043 0.000 2.474 63 S HA 0.205 4.675 4.470 -0.000 0.000 0.235 63 S C 1.991 176.576 174.600 -0.025 0.000 0.997 63 S CA 1.246 59.422 58.200 -0.041 0.000 0.949 63 S CB -0.219 62.950 63.200 -0.053 0.000 0.766 63 S HN 2.383 nan 8.310 nan 0.000 0.517 64 G N 1.117 109.917 108.800 -0.000 0.000 2.205 64 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.261 64 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.261 64 G C 0.131 175.072 174.900 0.068 0.000 0.980 64 G CA 0.225 45.345 45.100 0.033 0.000 0.632 64 G HN 0.627 nan 8.290 nan 0.000 0.533 65 I N 2.305 122.876 120.570 0.002 0.000 2.227 65 I HA 0.289 4.459 4.170 -0.000 0.000 0.297 65 I C 0.440 176.630 176.117 0.121 0.000 1.173 65 I CA -0.495 60.764 61.300 -0.067 0.000 1.356 65 I CB 0.807 38.651 38.000 -0.259 0.000 1.485 65 I HN -0.091 nan 8.210 nan 0.000 0.604 66 V N 4.985 125.080 119.914 0.301 0.000 2.408 66 V HA 0.158 4.278 4.120 -0.000 0.000 0.267 66 V C 0.279 176.572 176.094 0.330 0.000 1.047 66 V CA -0.349 62.097 62.300 0.244 0.000 0.937 66 V CB 0.786 32.709 31.823 0.166 0.000 0.999 66 V HN 0.697 nan 8.190 nan 0.000 0.472 67 C N 5.883 125.316 119.300 0.222 0.000 2.391 67 C HA 0.663 5.123 4.460 -0.000 0.000 0.339 67 C C 0.010 175.063 174.990 0.105 0.000 1.205 67 C CA -0.737 58.407 59.018 0.211 0.000 1.937 67 C CB 1.252 29.072 27.740 0.132 0.000 2.341 67 C HN 0.762 nan 8.230 nan 0.000 0.516 68 L N 3.075 124.346 121.223 0.080 0.000 2.295 68 L HA 0.494 4.834 4.340 -0.000 0.000 0.281 68 L C -0.398 176.480 176.870 0.014 0.000 1.018 68 L CA -0.059 54.803 54.840 0.036 0.000 0.841 68 L CB 0.090 42.161 42.059 0.020 0.000 1.218 68 L HN 0.827 nan 8.230 nan 0.000 0.424 69 C N 6.689 125.990 119.300 0.001 0.000 2.576 69 C HA 0.557 5.017 4.460 -0.000 0.000 0.401 69 C C 0.574 175.556 174.990 -0.013 0.000 1.314 69 C CA -0.688 58.319 59.018 -0.018 0.000 1.855 69 C CB -1.587 26.139 27.740 -0.023 0.000 2.537 69 C HN 0.800 nan 8.230 nan 0.000 0.578 70 I N 1.010 121.571 120.570 -0.016 0.000 3.042 70 I HA 0.768 4.938 4.170 -0.000 0.000 0.310 70 I C 0.214 176.323 176.117 -0.014 0.000 1.117 70 I CA -0.432 60.862 61.300 -0.010 0.000 1.003 70 I CB 2.003 40.001 38.000 -0.004 0.000 1.228 70 I HN 0.550 nan 8.210 nan 0.000 0.443 71 T N -1.359 113.189 114.554 -0.008 0.000 2.847 71 T HA 0.274 4.624 4.350 -0.000 0.000 0.279 71 T C 0.766 175.463 174.700 -0.006 0.000 0.984 71 T CA 0.043 62.137 62.100 -0.010 0.000 0.988 71 T CB 1.662 70.527 68.868 -0.005 0.000 1.040 71 T HN 0.865 nan 8.240 nan 0.000 0.528 72 E N 0.305 120.501 120.200 -0.007 0.000 2.110 72 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 72 E C 1.424 178.025 176.600 0.003 0.000 0.988 72 E CA 1.582 57.981 56.400 -0.001 0.000 0.804 72 E CB -0.470 29.230 29.700 0.000 0.000 0.745 72 E HN 0.688 nan 8.360 nan 0.000 0.458 73 D N -0.393 120.007 120.400 0.001 0.000 2.097 73 D HA -0.153 4.487 4.640 -0.000 0.000 0.195 73 D C 1.952 178.254 176.300 0.004 0.000 0.989 73 D CA 1.157 55.159 54.000 0.003 0.000 0.827 73 D CB -0.290 40.512 40.800 0.003 0.000 0.966 73 D HN 0.040 nan 8.370 nan 0.000 0.456 74 R N 1.290 121.791 120.500 0.003 0.000 2.091 74 R HA -0.046 4.294 4.340 -0.000 0.000 0.238 74 R C 2.084 178.387 176.300 0.004 0.000 1.136 74 R CA 1.367 57.469 56.100 0.004 0.000 0.959 74 R CB -0.447 29.855 30.300 0.003 0.000 0.856 74 R HN 0.075 nan 8.270 nan 0.000 0.437 75 R N 0.402 120.905 120.500 0.005 0.000 2.091 75 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 75 R C 1.837 178.142 176.300 0.009 0.000 1.136 75 R CA 2.081 58.185 56.100 0.008 0.000 0.959 75 R CB -0.101 30.205 30.300 0.010 0.000 0.856 75 R HN 0.208 nan 8.270 nan 0.000 0.437 76 K N 0.048 120.452 120.400 0.008 0.000 2.057 76 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 76 K C 2.215 178.818 176.600 0.006 0.000 1.050 76 K CA 1.545 57.837 56.287 0.008 0.000 0.935 76 K CB -0.127 32.378 32.500 0.007 0.000 0.715 76 K HN 0.273 nan 8.250 nan 0.000 0.439 77 Q N 0.993 120.796 119.800 0.005 0.000 2.135 77 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 77 Q C 1.726 177.728 176.000 0.003 0.000 0.981 77 Q CA 1.274 57.079 55.803 0.004 0.000 0.856 77 Q CB 0.059 28.800 28.738 0.004 0.000 0.902 77 Q HN 0.310 nan 8.270 nan 0.000 0.425 78 L N 0.157 121.382 121.223 0.003 0.000 2.554 78 L HA 0.015 4.355 4.340 -0.000 0.000 0.226 78 L C 0.187 177.058 176.870 0.002 0.000 1.137 78 L CA 0.252 55.093 54.840 0.002 0.000 0.863 78 L CB 0.061 42.121 42.059 0.001 0.000 0.985 78 L HN 0.331 nan 8.230 nan 0.000 0.451 79 D N 0.847 121.250 120.400 0.005 0.000 2.699 79 D HA -0.211 4.429 4.640 -0.000 0.000 0.239 79 D C -0.429 175.875 176.300 0.007 0.000 1.136 79 D CA 0.524 54.527 54.000 0.006 0.000 0.668 79 D CB -1.082 39.720 40.800 0.004 0.000 1.060 79 D HN 0.160 nan 8.370 nan 0.000 0.429 80 L N 0.593 121.822 121.223 0.010 0.000 2.259 80 L HA 0.483 4.823 4.340 -0.000 0.000 0.288 80 L C -1.719 175.164 176.870 0.022 0.000 1.051 80 L CA -1.790 53.059 54.840 0.015 0.000 0.824 80 L CB 1.024 43.093 42.059 0.017 0.000 1.206 80 L HN -0.033 nan 8.230 nan 0.000 0.429 81 P HA 0.148 nan 4.420 nan 0.000 0.274 81 P C -0.260 177.066 177.300 0.042 0.000 1.246 81 P CA -0.554 62.563 63.100 0.028 0.000 0.795 81 P CB 0.482 32.196 31.700 0.024 0.000 1.006 82 M N 1.658 121.286 119.600 0.047 0.000 2.248 82 M HA 0.107 4.587 4.480 -0.000 0.000 0.337 82 M C 1.685 178.027 176.300 0.069 0.000 1.121 82 M CA 0.288 55.628 55.300 0.066 0.000 1.155 82 M CB -0.255 32.383 32.600 0.063 0.000 1.514 82 M HN 0.523 nan 8.290 nan 0.000 0.452 83 M N 1.977 121.635 119.600 0.097 0.000 2.159 83 M HA -0.046 4.434 4.480 -0.000 0.000 0.263 83 M C -0.249 176.081 176.300 0.050 0.000 1.063 83 M CA 1.353 56.698 55.300 0.075 0.000 1.110 83 M CB 0.456 33.111 32.600 0.092 0.000 1.374 83 M HN 0.390 nan 8.290 nan 0.000 0.411 84 V N 1.641 121.591 119.914 0.060 0.000 2.525 84 V HA 0.224 4.344 4.120 -0.000 0.000 0.299 84 V C -0.605 175.515 176.094 0.043 0.000 1.034 84 V CA -1.000 61.326 62.300 0.042 0.000 0.863 84 V CB 1.721 33.569 31.823 0.043 0.000 0.999 84 V HN 0.190 nan 8.190 nan 0.000 0.423 85 E N 3.934 124.153 120.200 0.031 0.000 2.502 85 E HA 0.067 4.417 4.350 -0.000 0.000 0.261 85 E C -0.499 176.119 176.600 0.029 0.000 0.974 85 E CA 0.302 56.719 56.400 0.029 0.000 0.936 85 E CB 0.483 30.196 29.700 0.021 0.000 0.926 85 E HN 0.540 nan 8.360 nan 0.000 0.459 86 N N 2.499 121.217 118.700 0.030 0.000 2.284 86 N HA 0.245 4.985 4.740 -0.000 0.000 0.300 86 N C -0.538 174.984 175.510 0.020 0.000 1.047 86 N CA -0.512 52.554 53.050 0.027 0.000 0.821 86 N CB 1.334 39.843 38.487 0.037 0.000 1.337 86 N HN 0.353 nan 8.380 nan 0.000 0.482 87 N N 0.500 119.208 118.700 0.012 0.000 2.387 87 N HA 0.108 4.848 4.740 -0.000 0.000 0.259 87 N C -0.591 174.919 175.510 -0.000 0.000 1.369 87 N CA 0.009 53.064 53.050 0.008 0.000 0.867 87 N CB 1.107 39.599 38.487 0.008 0.000 1.341 87 N HN 0.513 nan 8.380 nan 0.000 0.495 88 T N -2.149 112.400 114.554 -0.007 0.000 2.841 88 T HA 0.309 4.659 4.350 -0.000 0.000 0.276 88 T C 1.495 176.171 174.700 -0.040 0.000 1.003 88 T CA -0.554 61.532 62.100 -0.024 0.000 0.995 88 T CB 1.050 69.898 68.868 -0.033 0.000 1.260 88 T HN -0.036 nan 8.240 nan 0.000 0.581 89 S N 0.436 116.096 115.700 -0.067 0.000 2.382 89 S HA 0.109 4.579 4.470 -0.000 0.000 0.228 89 S C 1.363 175.830 174.600 -0.222 0.000 1.027 89 S CA 0.315 58.449 58.200 -0.110 0.000 0.991 89 S CB -0.868 62.270 63.200 -0.103 0.000 0.823 89 S HN 1.068 nan 8.310 nan 0.000 0.469 90 A N 1.012 123.709 122.820 -0.204 0.000 2.483 90 A HA 0.397 4.717 4.320 -0.000 0.000 0.238 90 A C 0.753 178.211 177.584 -0.210 0.000 1.070 90 A CA -0.271 51.593 52.037 -0.288 0.000 0.770 90 A CB -0.177 18.736 19.000 -0.145 0.000 1.008 90 A HN 0.310 nan 8.150 nan 0.000 0.497 91 Y N 1.977 122.281 120.300 0.006 0.000 2.163 91 Y HA 0.244 4.794 4.550 -0.000 0.000 0.288 91 Y C 1.873 177.779 175.900 0.009 0.000 1.136 91 Y CA 0.816 58.919 58.100 0.004 0.000 1.147 91 Y CB -1.054 37.405 38.460 -0.002 0.000 0.987 91 Y HN 1.324 nan 8.280 nan 0.000 0.509 92 G N -1.005 107.899 108.800 0.175 0.000 2.631 92 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.504 92 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.504 92 G C 0.726 175.696 174.900 0.116 0.000 1.306 92 G CA -0.034 45.137 45.100 0.118 0.000 0.897 92 G HN 0.426 nan 8.290 nan 0.000 0.520 93 T N -2.203 112.417 114.554 0.110 0.000 3.055 93 T HA 0.381 4.731 4.350 -0.000 0.000 0.265 93 T C 2.592 177.251 174.700 -0.069 0.000 1.111 93 T CA 1.965 64.112 62.100 0.078 0.000 1.118 93 T CB -0.002 69.026 68.868 0.267 0.000 0.909 93 T HN 2.820 nan 8.240 nan 0.000 0.501 94 G N 0.740 109.532 108.800 -0.012 0.000 2.199 94 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.254 94 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.254 94 G C -0.014 174.840 174.900 -0.078 0.000 0.982 94 G CA -0.203 44.851 45.100 -0.077 0.000 0.632 94 G HN 0.572 nan 8.290 nan 0.000 0.529 95 F N 2.795 122.772 119.950 0.046 0.000 2.538 95 F HA 0.441 4.968 4.527 0.000 0.000 0.371 95 F C 1.676 177.507 175.800 0.051 0.000 1.087 95 F CA 0.844 58.879 58.000 0.057 0.000 1.250 95 F CB 0.841 39.875 39.000 0.057 0.000 1.110 95 F HN 0.234 nan 8.300 nan 0.000 0.570 96 T N 0.415 115.110 114.554 0.236 0.000 2.880 96 T HA 0.584 4.934 4.350 -0.000 0.000 0.279 96 T C 0.158 174.951 174.700 0.154 0.000 0.990 96 T CA -0.950 61.239 62.100 0.149 0.000 0.938 96 T CB 1.105 70.026 68.868 0.089 0.000 1.206 96 T HN 0.530 nan 8.240 nan 0.000 0.573 97 V N 0.417 120.384 119.914 0.088 0.000 2.872 97 V HA 0.443 4.563 4.120 -0.000 0.000 0.307 97 V C 0.758 176.880 176.094 0.046 0.000 1.072 97 V CA -0.338 61.998 62.300 0.059 0.000 1.148 97 V CB -0.538 31.300 31.823 0.025 0.000 0.954 97 V HN 1.237 nan 8.190 nan 0.000 0.490 98 T N 3.442 118.005 114.554 0.016 0.000 2.849 98 T HA 0.673 5.023 4.350 -0.000 0.000 0.284 98 T C -0.062 174.572 174.700 -0.110 0.000 1.004 98 T CA -0.103 61.956 62.100 -0.069 0.000 1.021 98 T CB 1.138 69.923 68.868 -0.138 0.000 1.013 98 T HN 1.361 nan 8.240 nan 0.000 0.527 99 I N -2.251 118.220 120.570 -0.165 0.000 2.934 99 I HA 0.936 5.106 4.170 -0.000 0.000 0.306 99 I C -1.062 174.980 176.117 -0.125 0.000 1.110 99 I CA -1.348 59.882 61.300 -0.117 0.000 1.019 99 I CB 2.506 40.461 38.000 -0.076 0.000 1.227 99 I HN 0.628 nan 8.210 nan 0.000 0.434 100 E N 2.272 122.432 120.200 -0.067 0.000 2.331 100 E HA 0.711 5.061 4.350 -0.000 0.000 0.275 100 E C -0.974 175.611 176.600 -0.025 0.000 0.895 100 E CA -0.707 55.673 56.400 -0.033 0.000 0.753 100 E CB 2.333 32.035 29.700 0.002 0.000 1.216 100 E HN 0.934 nan 8.360 nan 0.000 0.434 101 A N 2.252 125.059 122.820 -0.020 0.000 2.511 101 A HA 0.421 4.741 4.320 -0.000 0.000 0.242 101 A C 1.067 178.644 177.584 -0.012 0.000 1.069 101 A CA 0.732 52.759 52.037 -0.017 0.000 0.763 101 A CB 0.362 19.352 19.000 -0.017 0.000 1.001 101 A HN 0.781 nan 8.150 nan 0.000 0.498 102 A N 1.757 124.571 122.820 -0.011 0.000 2.067 102 A HA 0.122 4.442 4.320 -0.000 0.000 0.219 102 A C 0.829 178.409 177.584 -0.007 0.000 1.158 102 A CA 1.127 53.159 52.037 -0.008 0.000 0.661 102 A CB -0.090 18.905 19.000 -0.008 0.000 0.801 102 A HN 0.786 nan 8.150 nan 0.000 0.452 103 E N -3.099 117.096 120.200 -0.009 0.000 2.393 103 E HA 0.455 4.805 4.350 -0.000 0.000 0.273 103 E C 0.267 176.861 176.600 -0.010 0.000 0.918 103 E CA -0.115 56.280 56.400 -0.008 0.000 0.773 103 E CB 1.437 31.132 29.700 -0.008 0.000 1.275 103 E HN 0.638 nan 8.360 nan 0.000 0.451 104 G N 0.112 108.906 108.800 -0.011 0.000 2.143 104 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.249 104 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.249 104 G C 0.234 175.124 174.900 -0.016 0.000 0.981 104 G CA 0.565 45.657 45.100 -0.013 0.000 0.665 104 G HN 0.576 nan 8.290 nan 0.000 0.528 105 V N -3.042 116.862 119.914 -0.015 0.000 3.113 105 V HA 0.974 5.094 4.120 -0.000 0.000 0.316 105 V C 0.746 176.828 176.094 -0.019 0.000 1.125 105 V CA 0.691 62.980 62.300 -0.019 0.000 1.026 105 V CB 1.518 33.331 31.823 -0.018 0.000 1.080 105 V HN 0.905 nan 8.190 nan 0.000 0.444 106 T N -1.605 112.933 114.554 -0.027 0.000 3.330 106 T HA 0.106 4.456 4.350 -0.000 0.000 0.185 106 T C 1.551 176.232 174.700 -0.031 0.000 0.874 106 T CA 1.127 63.212 62.100 -0.025 0.000 1.268 106 T CB -0.661 68.189 68.868 -0.029 0.000 1.866 106 T HN 1.163 nan 8.240 nan 0.000 0.395 107 T N -1.200 113.321 114.554 -0.057 0.000 3.088 107 T HA 0.402 4.752 4.350 -0.000 0.000 0.259 107 T C 1.942 176.553 174.700 -0.148 0.000 1.122 107 T CA 0.986 63.034 62.100 -0.087 0.000 1.095 107 T CB -0.620 68.176 68.868 -0.120 0.000 0.930 107 T HN 1.461 nan 8.240 nan 0.000 0.508 108 G N 0.287 109.021 108.800 -0.110 0.000 2.179 108 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.260 108 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.260 108 G C 0.876 175.682 174.900 -0.156 0.000 0.977 108 G CA 0.347 45.397 45.100 -0.083 0.000 0.641 108 G HN 0.580 nan 8.290 nan 0.000 0.533 109 V N 1.651 121.410 119.914 -0.258 0.000 2.599 109 V HA 0.114 4.234 4.120 -0.000 0.000 0.245 109 V C 2.170 178.204 176.094 -0.101 0.000 1.046 109 V CA 1.591 63.753 62.300 -0.230 0.000 1.065 109 V CB -0.248 31.401 31.823 -0.290 0.000 0.703 109 V HN 1.031 nan 8.190 nan 0.000 0.464 110 S N 1.087 116.734 115.700 -0.088 0.000 2.576 110 S HA 0.321 4.791 4.470 -0.000 0.000 0.272 110 S C 1.512 176.085 174.600 -0.046 0.000 1.352 110 S CA 0.131 58.296 58.200 -0.058 0.000 1.021 110 S CB 1.239 64.408 63.200 -0.053 0.000 0.887 110 S HN 0.472 nan 8.310 nan 0.000 0.542 111 A N 2.466 125.262 122.820 -0.041 0.000 1.917 111 A HA 0.005 4.325 4.320 -0.000 0.000 0.219 111 A C 2.457 180.014 177.584 -0.045 0.000 1.182 111 A CA 2.194 54.206 52.037 -0.042 0.000 0.633 111 A CB -1.753 17.220 19.000 -0.046 0.000 0.819 111 A HN 1.445 nan 8.150 nan 0.000 0.448 112 A N -0.334 122.460 122.820 -0.043 0.000 1.933 112 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 112 A C 1.769 179.330 177.584 -0.038 0.000 1.175 112 A CA 1.961 53.974 52.037 -0.040 0.000 0.628 112 A CB -0.567 18.412 19.000 -0.035 0.000 0.814 112 A HN 0.474 nan 8.150 nan 0.000 0.444 113 D N -0.504 119.872 120.400 -0.040 0.000 2.117 113 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 113 D C 2.235 178.514 176.300 -0.035 0.000 0.982 113 D CA 1.023 55.000 54.000 -0.038 0.000 0.828 113 D CB -0.338 40.434 40.800 -0.047 0.000 0.967 113 D HN 0.411 nan 8.370 nan 0.000 0.464 114 R N 0.252 120.732 120.500 -0.035 0.000 2.091 114 R HA -0.091 4.249 4.340 -0.000 0.000 0.238 114 R C 2.256 178.536 176.300 -0.033 0.000 1.136 114 R CA 0.692 56.774 56.100 -0.029 0.000 0.959 114 R CB -0.250 30.042 30.300 -0.015 0.000 0.856 114 R HN 0.217 nan 8.270 nan 0.000 0.437 115 I N 0.776 121.321 120.570 -0.040 0.000 2.179 115 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 115 I C 2.114 178.209 176.117 -0.037 0.000 1.088 115 I CA 1.647 62.919 61.300 -0.045 0.000 1.357 115 I CB -1.220 36.747 38.000 -0.056 0.000 1.051 115 I HN 0.201 nan 8.210 nan 0.000 0.409 116 T N 0.551 115.085 114.554 -0.033 0.000 2.699 116 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 116 T C 1.869 176.553 174.700 -0.026 0.000 1.036 116 T CA 2.139 64.223 62.100 -0.027 0.000 1.147 116 T CB -0.386 68.466 68.868 -0.025 0.000 0.862 116 T HN 0.357 nan 8.240 nan 0.000 0.446 117 T N 1.650 116.187 114.554 -0.029 0.000 2.746 117 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 117 T C 2.169 176.851 174.700 -0.030 0.000 1.039 117 T CA 0.848 62.930 62.100 -0.031 0.000 1.142 117 T CB -0.515 68.330 68.868 -0.039 0.000 0.866 117 T HN 0.144 nan 8.240 nan 0.000 0.444 118 V N 1.889 121.785 119.914 -0.030 0.000 2.255 118 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 118 V C 2.747 178.827 176.094 -0.023 0.000 1.051 118 V CA 1.596 63.881 62.300 -0.026 0.000 1.018 118 V CB -0.461 31.347 31.823 -0.026 0.000 0.641 118 V HN 0.370 nan 8.190 nan 0.000 0.445 119 R N 0.227 120.713 120.500 -0.024 0.000 2.096 119 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 119 R C 2.350 178.641 176.300 -0.014 0.000 1.127 119 R CA 1.518 57.607 56.100 -0.019 0.000 0.968 119 R CB -1.072 29.216 30.300 -0.020 0.000 0.861 119 R HN 0.550 nan 8.270 nan 0.000 0.440 120 A N 1.343 124.153 122.820 -0.016 0.000 1.933 120 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 120 A C 2.373 179.950 177.584 -0.011 0.000 1.175 120 A CA 1.680 53.709 52.037 -0.013 0.000 0.628 120 A CB -0.425 18.566 19.000 -0.014 0.000 0.814 120 A HN 0.348 nan 8.150 nan 0.000 0.444 121 A N 0.235 123.046 122.820 -0.014 0.000 2.014 121 A HA 0.063 4.383 4.320 -0.000 0.000 0.218 121 A C 1.965 179.545 177.584 -0.006 0.000 1.163 121 A CA 1.284 53.314 52.037 -0.011 0.000 0.652 121 A CB -0.608 18.384 19.000 -0.014 0.000 0.808 121 A HN 0.968 nan 8.150 nan 0.000 0.449 122 I N -3.808 116.759 120.570 -0.006 0.000 3.883 122 I HA 0.462 4.632 4.170 -0.000 0.000 0.326 122 I C 0.988 177.106 176.117 0.003 0.000 1.283 122 I CA -0.084 61.216 61.300 -0.001 0.000 1.161 122 I CB -0.234 37.764 38.000 -0.003 0.000 1.012 122 I HN 0.126 nan 8.210 nan 0.000 0.421 123 A N 2.233 125.054 122.820 0.001 0.000 2.520 123 A HA 0.071 4.391 4.320 -0.000 0.000 0.235 123 A C -0.274 177.314 177.584 0.006 0.000 1.065 123 A CA 0.022 52.061 52.037 0.004 0.000 0.764 123 A CB -0.138 18.863 19.000 0.001 0.000 1.002 123 A HN 0.427 nan 8.150 nan 0.000 0.502 124 D N 0.985 121.391 120.400 0.009 0.000 2.425 124 D HA 0.382 5.022 4.640 -0.000 0.000 0.247 124 D C 1.274 177.578 176.300 0.006 0.000 1.147 124 D CA 1.582 55.588 54.000 0.010 0.000 0.879 124 D CB 0.600 41.406 40.800 0.011 0.000 1.179 124 D HN 1.149 nan 8.370 nan 0.000 0.456 125 G N 1.052 109.856 108.800 0.006 0.000 2.159 125 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.256 125 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.256 125 G C 0.556 175.458 174.900 0.002 0.000 0.977 125 G CA 0.210 45.312 45.100 0.004 0.000 0.652 125 G HN 0.898 nan 8.290 nan 0.000 0.531 126 A N -0.102 122.720 122.820 0.002 0.000 2.531 126 A HA 0.535 4.855 4.320 -0.000 0.000 0.236 126 A C 0.673 178.257 177.584 0.000 0.000 1.062 126 A CA 0.937 52.974 52.037 0.000 0.000 0.760 126 A CB 0.297 19.297 19.000 -0.001 0.000 0.995 126 A HN 0.528 nan 8.150 nan 0.000 0.501 127 K N 2.484 122.883 120.400 -0.001 0.000 2.340 127 K HA 0.404 4.724 4.320 -0.000 0.000 0.244 127 K C -2.162 174.436 176.600 -0.002 0.000 0.973 127 K CA -1.946 54.340 56.287 -0.001 0.000 0.828 127 K CB 1.520 34.020 32.500 -0.001 0.000 1.226 127 K HN 0.237 nan 8.250 nan 0.000 0.437 128 P HA -0.277 nan 4.420 nan 0.000 0.216 128 P C 1.149 178.447 177.300 -0.004 0.000 1.154 128 P CA 1.669 64.767 63.100 -0.002 0.000 0.865 128 P CB 0.070 31.769 31.700 -0.001 0.000 0.789 129 S N -1.747 113.951 115.700 -0.003 0.000 2.507 129 S HA -0.118 4.352 4.470 -0.000 0.000 0.235 129 S C 1.444 176.040 174.600 -0.006 0.000 0.988 129 S CA 0.987 59.184 58.200 -0.004 0.000 0.944 129 S CB -1.027 62.171 63.200 -0.003 0.000 0.762 129 S HN 0.090 nan 8.310 nan 0.000 0.526 130 D N 1.274 121.671 120.400 -0.006 0.000 2.348 130 D HA 0.192 4.832 4.640 -0.000 0.000 0.216 130 D C 0.190 176.484 176.300 -0.010 0.000 0.970 130 D CA 0.507 54.502 54.000 -0.007 0.000 0.889 130 D CB 0.023 40.819 40.800 -0.007 0.000 0.912 130 D HN 0.452 nan 8.370 nan 0.000 0.524 131 L N 0.815 122.031 121.223 -0.011 0.000 2.362 131 L HA 0.334 4.674 4.340 -0.000 0.000 0.275 131 L C 0.050 176.910 176.870 -0.016 0.000 0.998 131 L CA -0.722 54.109 54.840 -0.016 0.000 0.820 131 L CB 2.086 44.133 42.059 -0.019 0.000 1.270 131 L HN -0.297 nan 8.230 nan 0.000 0.415 132 N N 1.903 120.592 118.700 -0.018 0.000 2.463 132 N HA 0.666 5.406 4.740 -0.000 0.000 0.270 132 N C -1.018 174.474 175.510 -0.030 0.000 1.205 132 N CA -0.839 52.200 53.050 -0.018 0.000 0.974 132 N CB 0.983 39.462 38.487 -0.013 0.000 1.197 132 N HN 0.432 nan 8.380 nan 0.000 0.504 133 R N 0.532 121.015 120.500 -0.029 0.000 2.651 133 R HA 0.443 4.783 4.340 -0.000 0.000 0.278 133 R C -2.398 173.880 176.300 -0.036 0.000 1.010 133 R CA -1.229 54.848 56.100 -0.039 0.000 0.896 133 R CB 0.573 30.857 30.300 -0.027 0.000 1.211 133 R HN 0.475 nan 8.270 nan 0.000 0.456 134 P HA 0.628 nan 4.420 nan 0.000 0.289 134 P C -0.422 176.800 177.300 -0.131 0.000 1.299 134 P CA -0.519 62.530 63.100 -0.085 0.000 0.766 134 P CB 0.836 32.484 31.700 -0.087 0.000 1.226 135 G N -1.754 106.910 108.800 -0.228 0.000 2.650 135 G HA2 0.313 4.273 3.960 -0.000 0.000 0.310 135 G HA3 0.313 4.273 3.960 -0.000 0.000 0.310 135 G C -0.931 173.622 174.900 -0.579 0.000 1.270 135 G CA -0.411 44.509 45.100 -0.299 0.000 0.810 135 G HN 0.545 nan 8.290 nan 0.000 0.493 136 H N -1.748 117.156 119.070 -0.276 0.000 2.542 136 H HA 0.531 5.087 4.556 -0.000 0.000 0.283 136 H C 0.117 175.024 175.328 -0.701 0.000 1.059 136 H CA -0.034 55.794 56.048 -0.367 0.000 1.162 136 H CB 0.974 30.666 29.762 -0.117 0.000 1.539 136 H HN 0.173 nan 8.280 nan 0.000 0.543 137 V N 1.105 120.604 119.914 -0.692 0.000 2.555 137 V HA 0.252 4.372 4.120 -0.000 0.000 0.302 137 V C -0.927 174.685 176.094 -0.803 0.000 1.038 137 V CA -0.816 61.118 62.300 -0.610 0.000 0.887 137 V CB 1.495 33.192 31.823 -0.211 0.000 0.991 137 V HN 0.136 nan 8.190 nan 0.000 0.434 138 F N 5.411 125.415 119.950 0.091 0.000 2.325 138 F HA 0.503 5.030 4.527 -0.000 0.000 0.369 138 F C -2.342 173.536 175.800 0.129 0.000 1.095 138 F CA -2.648 55.444 58.000 0.154 0.000 1.082 138 F CB 1.145 40.309 39.000 0.273 0.000 1.289 138 F HN 0.279 nan 8.300 nan 0.000 0.462 139 P HA 0.284 nan 4.420 nan 0.000 0.275 139 P C -0.726 176.619 177.300 0.075 0.000 1.227 139 P CA -0.165 62.989 63.100 0.090 0.000 0.781 139 P CB 1.091 32.820 31.700 0.048 0.000 0.906 140 L N 2.729 123.939 121.223 -0.021 0.000 2.376 140 L HA 0.476 4.816 4.340 -0.000 0.000 0.275 140 L C 0.485 177.312 176.870 -0.072 0.000 0.987 140 L CA -0.809 53.955 54.840 -0.128 0.000 0.828 140 L CB 1.882 43.811 42.059 -0.217 0.000 1.249 140 L HN 0.245 nan 8.230 nan 0.000 0.409 141 R N 3.209 123.674 120.500 -0.059 0.000 2.202 141 R HA 0.569 4.909 4.340 -0.000 0.000 0.334 141 R C -0.484 175.783 176.300 -0.055 0.000 1.036 141 R CA -0.262 55.816 56.100 -0.037 0.000 0.878 141 R CB 1.460 31.753 30.300 -0.010 0.000 1.067 141 R HN 0.708 nan 8.270 nan 0.000 0.457 142 A N 4.669 127.455 122.820 -0.056 0.000 2.425 142 A HA 0.137 4.457 4.320 -0.000 0.000 0.249 142 A C 0.052 177.588 177.584 -0.081 0.000 1.084 142 A CA -0.352 51.640 52.037 -0.074 0.000 0.781 142 A CB 0.410 19.371 19.000 -0.065 0.000 1.019 142 A HN 0.686 nan 8.150 nan 0.000 0.490 143 Q N 0.792 120.514 119.800 -0.129 0.000 2.311 143 Q HA 0.302 4.642 4.340 -0.000 0.000 0.272 143 Q C 0.560 176.489 176.000 -0.119 0.000 1.012 143 Q CA 0.479 56.186 55.803 -0.161 0.000 0.891 143 Q CB 0.825 29.354 28.738 -0.350 0.000 1.201 143 Q HN 0.810 nan 8.270 nan 0.000 0.391 144 A N 1.486 124.260 122.820 -0.077 0.000 2.540 144 A HA 0.414 4.734 4.320 -0.000 0.000 0.239 144 A C 1.224 178.769 177.584 -0.066 0.000 1.061 144 A CA 0.858 52.863 52.037 -0.053 0.000 0.758 144 A CB -0.203 18.781 19.000 -0.028 0.000 0.991 144 A HN 1.001 nan 8.150 nan 0.000 0.502 145 G N 1.016 109.784 108.800 -0.054 0.000 2.213 145 G HA2 0.205 4.165 3.960 -0.000 0.000 0.226 145 G HA3 0.205 4.165 3.960 -0.000 0.000 0.226 145 G C 1.742 176.603 174.900 -0.065 0.000 0.992 145 G CA 0.679 45.748 45.100 -0.052 0.000 0.632 145 G HN 2.946 nan 8.290 nan 0.000 0.511 146 G N -0.796 107.955 108.800 -0.082 0.000 2.582 146 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.288 146 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.288 146 G C 1.722 176.562 174.900 -0.101 0.000 1.247 146 G CA 2.620 47.669 45.100 -0.085 0.000 0.972 146 G HN 1.904 nan 8.290 nan 0.000 0.557 147 V N -0.835 119.030 119.914 -0.082 0.000 2.720 147 V HA 0.082 4.202 4.120 -0.000 0.000 0.256 147 V C 2.754 178.811 176.094 -0.061 0.000 1.082 147 V CA 2.570 64.822 62.300 -0.080 0.000 1.101 147 V CB -0.658 31.122 31.823 -0.072 0.000 0.693 147 V HN 0.636 nan 8.190 nan 0.000 0.479 148 L N 0.305 121.499 121.223 -0.048 0.000 2.275 148 L HA -0.061 4.279 4.340 -0.000 0.000 0.215 148 L C 2.600 179.448 176.870 -0.036 0.000 1.119 148 L CA 1.774 56.598 54.840 -0.028 0.000 0.790 148 L CB -0.768 41.280 42.059 -0.017 0.000 0.919 148 L HN 0.395 nan 8.230 nan 0.000 0.443 149 T N -1.704 112.802 114.554 -0.079 0.000 2.925 149 T HA 0.006 4.356 4.350 -0.000 0.000 0.245 149 T C 0.909 175.500 174.700 -0.181 0.000 1.025 149 T CA 0.391 62.422 62.100 -0.115 0.000 1.149 149 T CB 0.155 68.915 68.868 -0.180 0.000 0.866 149 T HN 0.119 nan 8.240 nan 0.000 0.437 150 R N 0.827 121.179 120.500 -0.247 0.000 2.514 150 R HA 0.482 4.822 4.340 -0.000 0.000 0.296 150 R C -0.284 175.935 176.300 -0.136 0.000 1.012 150 R CA -0.473 55.479 56.100 -0.246 0.000 0.897 150 R CB 1.344 31.334 30.300 -0.516 0.000 1.184 150 R HN 0.303 nan 8.270 nan 0.000 0.440 151 G N 2.619 111.375 108.800 -0.073 0.000 3.401 151 G HA2 0.250 4.210 3.960 -0.000 0.000 0.251 151 G HA3 0.250 4.210 3.960 -0.000 0.000 0.251 151 G C 0.085 174.917 174.900 -0.113 0.000 0.960 151 G CA -0.087 44.963 45.100 -0.083 0.000 1.900 151 G HN 0.633 nan 8.290 nan 0.000 0.645 152 G N -0.927 107.802 108.800 -0.119 0.000 2.461 152 G HA2 0.419 4.379 3.960 -0.000 0.000 0.329 152 G HA3 0.419 4.379 3.960 -0.000 0.000 0.329 152 G C 0.352 175.161 174.900 -0.152 0.000 1.170 152 G CA -0.594 44.440 45.100 -0.110 0.000 0.935 152 G HN 0.404 nan 8.290 nan 0.000 0.492 153 H N -0.419 118.613 119.070 -0.063 0.000 2.421 153 H HA -0.057 4.499 4.556 0.000 0.000 0.298 153 H C 2.755 178.036 175.328 -0.078 0.000 1.087 153 H CA 2.176 58.182 56.048 -0.069 0.000 1.330 153 H CB 0.153 29.875 29.762 -0.066 0.000 1.388 153 H HN 0.460 nan 8.280 nan 0.000 0.526 154 T N 0.381 114.945 114.554 0.017 0.000 2.684 154 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 154 T C 1.738 176.407 174.700 -0.052 0.000 1.036 154 T CA 1.666 63.744 62.100 -0.036 0.000 1.148 154 T CB -0.137 68.683 68.868 -0.080 0.000 0.863 154 T HN 0.379 nan 8.240 nan 0.000 0.436 155 E N 1.134 121.289 120.200 -0.075 0.000 2.106 155 E HA 0.111 4.461 4.350 -0.000 0.000 0.192 155 E C 2.366 178.920 176.600 -0.076 0.000 0.984 155 E CA 0.916 57.265 56.400 -0.085 0.000 0.806 155 E CB -0.455 29.176 29.700 -0.114 0.000 0.750 155 E HN 0.483 nan 8.360 nan 0.000 0.458 156 A N 0.226 122.996 122.820 -0.083 0.000 1.902 156 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 156 A C 2.323 179.870 177.584 -0.063 0.000 1.181 156 A CA 1.989 53.974 52.037 -0.086 0.000 0.623 156 A CB -0.958 17.973 19.000 -0.115 0.000 0.818 156 A HN 0.250 nan 8.150 nan 0.000 0.443 157 T N 0.498 115.026 114.554 -0.042 0.000 2.708 157 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 157 T C 1.808 176.490 174.700 -0.030 0.000 1.037 157 T CA 1.451 63.531 62.100 -0.034 0.000 1.146 157 T CB -0.286 68.570 68.868 -0.020 0.000 0.865 157 T HN 0.321 nan 8.240 nan 0.000 0.435 158 I N 1.749 122.300 120.570 -0.030 0.000 2.226 158 I HA -0.136 4.034 4.170 -0.000 0.000 0.245 158 I C 2.122 178.227 176.117 -0.019 0.000 1.100 158 I CA 1.440 62.728 61.300 -0.020 0.000 1.374 158 I CB -1.034 36.949 38.000 -0.028 0.000 1.057 158 I HN 0.203 nan 8.210 nan 0.000 0.413 159 D N 0.943 121.320 120.400 -0.038 0.000 2.117 159 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 159 D C 2.440 178.714 176.300 -0.044 0.000 0.987 159 D CA 0.959 54.934 54.000 -0.042 0.000 0.829 159 D CB -0.254 40.513 40.800 -0.056 0.000 0.961 159 D HN 0.265 nan 8.370 nan 0.000 0.460 160 L N 0.101 121.293 121.223 -0.052 0.000 2.046 160 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 160 L C 2.443 179.324 176.870 0.017 0.000 1.077 160 L CA 0.770 55.579 54.840 -0.052 0.000 0.747 160 L CB -0.284 41.737 42.059 -0.063 0.000 0.896 160 L HN 0.063 nan 8.230 nan 0.000 0.432 161 M N -0.978 118.654 119.600 0.052 0.000 2.117 161 M HA -0.147 4.332 4.480 -0.000 0.000 0.262 161 M C 2.382 178.768 176.300 0.142 0.000 1.065 161 M CA 1.821 57.218 55.300 0.162 0.000 1.114 161 M CB -1.652 31.021 32.600 0.121 0.000 1.361 161 M HN 0.203 nan 8.290 nan 0.000 0.408 162 T N 1.763 116.352 114.554 0.059 0.000 2.652 162 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 162 T C 2.098 176.795 174.700 -0.004 0.000 1.039 162 T CA 1.282 63.398 62.100 0.026 0.000 1.153 162 T CB -0.437 68.435 68.868 0.006 0.000 0.863 162 T HN 0.296 nan 8.240 nan 0.000 0.428 163 L N 0.709 121.920 121.223 -0.020 0.000 2.083 163 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 163 L C 2.943 179.777 176.870 -0.060 0.000 1.083 163 L CA 1.236 56.048 54.840 -0.046 0.000 0.752 163 L CB -0.584 41.422 42.059 -0.090 0.000 0.899 163 L HN 0.247 nan 8.230 nan 0.000 0.433 164 A N -0.733 122.062 122.820 -0.042 0.000 2.066 164 A HA 0.150 4.470 4.320 -0.000 0.000 0.218 164 A C 1.810 179.240 177.584 -0.256 0.000 1.157 164 A CA 1.172 53.155 52.037 -0.090 0.000 0.670 164 A CB -0.417 18.618 19.000 0.059 0.000 0.804 164 A HN 0.567 nan 8.150 nan 0.000 0.453 165 G N -2.918 105.762 108.800 -0.199 0.000 2.168 165 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.197 165 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.197 165 G C 0.030 174.750 174.900 -0.300 0.000 0.997 165 G CA -0.023 44.923 45.100 -0.256 0.000 0.658 165 G HN 0.319 nan 8.290 nan 0.000 0.513 166 F N 0.677 120.623 119.950 -0.008 0.000 2.364 166 F HA 0.636 5.163 4.527 0.000 0.000 0.316 166 F C 1.268 177.065 175.800 -0.004 0.000 1.133 166 F CA -0.807 57.192 58.000 -0.003 0.000 1.051 166 F CB 0.680 39.681 39.000 0.001 0.000 1.342 166 F HN -0.170 nan 8.300 nan 0.000 0.507 167 K N 1.820 122.370 120.400 0.249 0.000 2.414 167 K HA 0.097 4.417 4.320 -0.000 0.000 0.272 167 K C -2.243 174.421 176.600 0.107 0.000 0.993 167 K CA -1.266 55.096 56.287 0.125 0.000 0.964 167 K CB 0.006 32.559 32.500 0.089 0.000 0.925 167 K HN 0.180 nan 8.250 nan 0.000 0.487 168 P HA 0.088 nan 4.420 nan 0.000 0.237 168 P C -1.480 175.833 177.300 0.022 0.000 1.788 168 P CA 0.046 63.170 63.100 0.041 0.000 1.061 168 P CB 0.159 31.872 31.700 0.021 0.000 1.967 169 A N 1.227 124.060 122.820 0.020 0.000 2.488 169 A HA 0.777 5.097 4.320 -0.000 0.000 0.295 169 A C -0.467 177.107 177.584 -0.017 0.000 1.045 169 A CA -0.525 51.512 52.037 0.000 0.000 0.703 169 A CB 1.707 20.707 19.000 -0.001 0.000 1.271 169 A HN 0.378 nan 8.150 nan 0.000 0.400 170 G N -0.249 108.543 108.800 -0.014 0.000 2.692 170 G HA2 0.634 4.594 3.960 -0.000 0.000 0.291 170 G HA3 0.634 4.594 3.960 -0.000 0.000 0.291 170 G C -1.651 173.257 174.900 0.014 0.000 1.423 170 G CA -0.512 44.579 45.100 -0.014 0.000 0.843 170 G HN 1.119 nan 8.290 nan 0.000 0.486 171 V N 0.549 120.494 119.914 0.050 0.000 2.581 171 V HA 0.773 4.893 4.120 -0.000 0.000 0.303 171 V C -0.293 175.863 176.094 0.103 0.000 1.041 171 V CA -0.572 61.779 62.300 0.084 0.000 0.907 171 V CB 1.181 33.070 31.823 0.111 0.000 0.994 171 V HN 0.965 nan 8.190 nan 0.000 0.442 172 L N 3.067 124.337 121.223 0.079 0.000 2.376 172 L HA 1.019 5.359 4.340 -0.000 0.000 0.258 172 L C -0.855 176.045 176.870 0.050 0.000 1.013 172 L CA -0.603 54.266 54.840 0.048 0.000 0.822 172 L CB 1.702 43.761 42.059 -0.000 0.000 1.388 172 L HN 0.709 nan 8.230 nan 0.000 0.413 173 C N 0.765 120.072 119.300 0.012 0.000 3.090 173 C HA 0.673 5.133 4.460 -0.000 0.000 0.347 173 C C -0.930 174.011 174.990 -0.081 0.000 1.147 173 C CA -0.224 58.790 59.018 -0.007 0.000 1.305 173 C CB 1.801 29.566 27.740 0.041 0.000 1.692 173 C HN 1.005 nan 8.230 nan 0.000 0.506 174 E N 2.641 122.774 120.200 -0.112 0.000 2.338 174 E HA 0.394 4.744 4.350 -0.000 0.000 0.272 174 E C -0.424 176.086 176.600 -0.150 0.000 1.029 174 E CA -0.196 56.106 56.400 -0.163 0.000 0.872 174 E CB 0.629 30.241 29.700 -0.148 0.000 1.015 174 E HN 0.521 nan 8.360 nan 0.000 0.417 175 L N 3.157 124.263 121.223 -0.195 0.000 2.410 175 L HA 0.217 4.557 4.340 -0.000 0.000 0.273 175 L C -0.566 176.201 176.870 -0.171 0.000 1.144 175 L CA 0.728 55.415 54.840 -0.255 0.000 0.863 175 L CB 0.504 42.347 42.059 -0.361 0.000 1.140 175 L HN 0.474 nan 8.230 nan 0.000 0.463 176 T N 4.412 118.885 114.554 -0.134 0.000 2.887 176 T HA 0.478 4.828 4.350 -0.000 0.000 0.288 176 T C -0.239 174.436 174.700 -0.041 0.000 1.021 176 T CA -0.793 61.263 62.100 -0.074 0.000 1.000 176 T CB 1.113 69.950 68.868 -0.051 0.000 1.034 176 T HN 0.535 nan 8.240 nan 0.000 0.467 177 N N 1.623 120.313 118.700 -0.017 0.000 2.445 177 N HA 0.158 4.898 4.740 -0.000 0.000 0.264 177 N C 0.606 176.133 175.510 0.029 0.000 1.227 177 N CA -0.476 52.585 53.050 0.018 0.000 0.963 177 N CB 0.718 39.216 38.487 0.018 0.000 1.188 177 N HN 0.540 nan 8.380 nan 0.000 0.491 178 D N 0.043 120.474 120.400 0.051 0.000 2.218 178 D HA -0.155 4.484 4.640 -0.000 0.000 0.204 178 D C 0.785 177.098 176.300 0.022 0.000 0.976 178 D CA 1.154 55.178 54.000 0.041 0.000 0.853 178 D CB -0.172 40.660 40.800 0.054 0.000 0.939 178 D HN 0.619 nan 8.370 nan 0.000 0.481 179 D N -0.866 119.546 120.400 0.020 0.000 2.336 179 D HA 0.091 4.731 4.640 -0.000 0.000 0.229 179 D C 1.516 177.818 176.300 0.005 0.000 1.061 179 D CA 0.710 54.718 54.000 0.012 0.000 0.875 179 D CB -0.225 40.583 40.800 0.013 0.000 0.904 179 D HN 0.224 nan 8.370 nan 0.000 0.525 180 G N 0.003 108.804 108.800 0.001 0.000 2.199 180 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.254 180 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.254 180 G C 0.523 175.416 174.900 -0.010 0.000 0.982 180 G CA 0.525 45.620 45.100 -0.007 0.000 0.632 180 G HN 0.791 nan 8.290 nan 0.000 0.529 181 T N -0.511 114.039 114.554 -0.006 0.000 2.882 181 T HA 0.710 5.060 4.350 -0.000 0.000 0.287 181 T C 0.728 175.418 174.700 -0.017 0.000 1.014 181 T CA -0.646 61.449 62.100 -0.009 0.000 1.049 181 T CB 1.381 70.248 68.868 -0.002 0.000 1.001 181 T HN 0.145 nan 8.240 nan 0.000 0.525 182 M N 1.753 121.340 119.600 -0.021 0.000 2.235 182 M HA 0.439 4.919 4.480 -0.000 0.000 0.351 182 M C 0.622 176.904 176.300 -0.030 0.000 1.178 182 M CA -1.018 54.261 55.300 -0.035 0.000 1.143 182 M CB 0.360 32.938 32.600 -0.036 0.000 1.530 182 M HN 0.960 nan 8.290 nan 0.000 0.461 183 A N 4.335 127.127 122.820 -0.047 0.000 2.488 183 A HA 0.363 4.683 4.320 -0.000 0.000 0.249 183 A C 0.387 177.959 177.584 -0.019 0.000 1.083 183 A CA -0.195 51.821 52.037 -0.035 0.000 0.768 183 A CB 0.082 19.039 19.000 -0.071 0.000 1.017 183 A HN 0.833 nan 8.150 nan 0.000 0.496 184 R N 1.717 122.217 120.500 0.001 0.000 2.531 184 R HA 0.507 4.847 4.340 -0.000 0.000 0.260 184 R C 1.672 177.984 176.300 0.021 0.000 1.144 184 R CA 0.080 56.187 56.100 0.012 0.000 1.171 184 R CB 0.277 30.588 30.300 0.018 0.000 1.199 184 R HN 0.759 nan 8.270 nan 0.000 0.594 185 A N 1.518 124.355 122.820 0.029 0.000 1.892 185 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 185 A C -0.643 176.978 177.584 0.061 0.000 1.188 185 A CA 1.606 53.668 52.037 0.041 0.000 0.631 185 A CB -1.579 17.447 19.000 0.044 0.000 0.822 185 A HN 0.582 nan 8.150 nan 0.000 0.447 186 P HA -0.139 nan 4.420 nan 0.000 0.216 186 P C 0.992 178.341 177.300 0.081 0.000 1.153 186 P CA 1.558 64.700 63.100 0.070 0.000 0.848 186 P CB -0.197 31.535 31.700 0.053 0.000 0.787 187 E N -1.010 119.231 120.200 0.067 0.000 2.153 187 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 187 E C 1.978 178.647 176.600 0.114 0.000 0.988 187 E CA 1.034 57.483 56.400 0.081 0.000 0.811 187 E CB -0.821 28.910 29.700 0.051 0.000 0.746 187 E HN 0.234 nan 8.360 nan 0.000 0.466 188 C N 0.672 120.021 119.300 0.082 0.000 2.425 188 C HA -0.083 4.377 4.460 -0.000 0.000 0.277 188 C C 2.566 177.657 174.990 0.167 0.000 1.280 188 C CA 0.293 59.364 59.018 0.089 0.000 1.744 188 C CB -0.701 27.054 27.740 0.025 0.000 1.989 188 C HN 0.399 nan 8.230 nan 0.000 0.491 189 I N 0.950 121.627 120.570 0.179 0.000 2.226 189 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 189 I C 2.690 178.968 176.117 0.270 0.000 1.100 189 I CA 1.885 63.360 61.300 0.292 0.000 1.374 189 I CB -0.560 37.602 38.000 0.270 0.000 1.057 189 I HN 0.463 nan 8.210 nan 0.000 0.413 190 E N 1.031 121.346 120.200 0.191 0.000 2.077 190 E HA -0.291 4.059 4.350 -0.000 0.000 0.193 190 E C 2.244 178.946 176.600 0.170 0.000 0.989 190 E CA 1.452 57.940 56.400 0.147 0.000 0.800 190 E CB -0.229 29.540 29.700 0.114 0.000 0.746 190 E HN 0.408 nan 8.360 nan 0.000 0.452 191 F N 1.113 121.109 119.950 0.075 0.000 2.134 191 F HA -0.076 4.451 4.527 -0.000 0.000 0.299 191 F C 2.184 178.082 175.800 0.163 0.000 1.097 191 F CA 1.583 59.644 58.000 0.103 0.000 1.264 191 F CB -0.491 38.535 39.000 0.043 0.000 1.001 191 F HN 0.141 nan 8.300 nan 0.000 0.479 192 A N 0.506 123.512 122.820 0.311 0.000 1.908 192 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 192 A C 2.095 179.785 177.584 0.177 0.000 1.181 192 A CA 2.075 54.247 52.037 0.226 0.000 0.627 192 A CB -0.984 18.124 19.000 0.181 0.000 0.818 192 A HN 0.503 nan 8.150 nan 0.000 0.445 193 N N -0.222 118.593 118.700 0.191 0.000 2.084 193 N HA -0.164 4.576 4.740 -0.000 0.000 0.190 193 N C 1.703 177.177 175.510 -0.060 0.000 1.030 193 N CA 1.739 54.831 53.050 0.071 0.000 0.849 193 N CB -0.408 38.097 38.487 0.029 0.000 1.012 193 N HN 0.704 nan 8.380 nan 0.000 0.423 194 K N 0.216 120.523 120.400 -0.155 0.000 2.097 194 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 194 K C 0.684 176.946 176.600 -0.564 0.000 1.049 194 K CA 1.337 57.401 56.287 -0.371 0.000 0.933 194 K CB -0.051 32.157 32.500 -0.486 0.000 0.717 194 K HN 0.337 nan 8.250 nan 0.000 0.442 195 H N -0.184 118.706 119.070 -0.300 0.000 2.520 195 H HA 0.224 4.780 4.556 -0.000 0.000 0.284 195 H C -0.617 174.657 175.328 -0.089 0.000 1.037 195 H CA 0.316 56.213 56.048 -0.252 0.000 1.168 195 H CB 0.147 29.632 29.762 -0.461 0.000 1.497 195 H HN 0.379 nan 8.280 nan 0.000 0.547 196 N N -0.039 118.671 118.700 0.017 0.000 2.735 196 N HA -0.203 4.537 4.740 -0.000 0.000 0.248 196 N C -0.789 174.776 175.510 0.092 0.000 1.083 196 N CA 0.482 53.566 53.050 0.057 0.000 0.703 196 N CB -1.123 37.391 38.487 0.045 0.000 1.005 196 N HN 0.384 nan 8.380 nan 0.000 0.550 197 M N 0.182 119.845 119.600 0.105 0.000 2.444 197 M HA 0.619 5.099 4.480 -0.000 0.000 0.319 197 M C 0.783 177.141 176.300 0.096 0.000 1.183 197 M CA -0.601 54.741 55.300 0.069 0.000 1.032 197 M CB 1.310 33.933 32.600 0.038 0.000 1.569 197 M HN 0.207 nan 8.290 nan 0.000 0.468 198 A N 1.956 124.781 122.820 0.008 0.000 2.272 198 A HA 0.814 5.134 4.320 -0.000 0.000 0.275 198 A C -1.065 176.316 177.584 -0.340 0.000 1.096 198 A CA -0.568 51.450 52.037 -0.032 0.000 0.822 198 A CB 0.665 19.653 19.000 -0.019 0.000 1.088 198 A HN 0.855 nan 8.150 nan 0.000 0.495 199 L N 0.800 121.620 121.223 -0.672 0.000 2.464 199 L HA 0.746 5.086 4.340 -0.000 0.000 0.266 199 L C -1.274 175.325 176.870 -0.452 0.000 0.965 199 L CA -0.575 53.791 54.840 -0.790 0.000 0.833 199 L CB 1.919 43.005 42.059 -1.622 0.000 1.296 199 L HN 0.720 nan 8.230 nan 0.000 0.405 200 V N 2.645 122.402 119.914 -0.262 0.000 3.147 200 V HA 0.716 4.836 4.120 -0.000 0.000 0.306 200 V C -0.526 175.505 176.094 -0.106 0.000 1.209 200 V CA 0.166 62.379 62.300 -0.145 0.000 1.023 200 V CB 2.884 34.629 31.823 -0.130 0.000 1.059 200 V HN 0.911 nan 8.190 nan 0.000 0.435 201 T N 1.696 116.213 114.554 -0.061 0.000 2.952 201 T HA 0.523 4.873 4.350 -0.000 0.000 0.286 201 T C 1.181 175.839 174.700 -0.070 0.000 1.024 201 T CA -0.407 61.660 62.100 -0.055 0.000 1.029 201 T CB 1.379 70.234 68.868 -0.022 0.000 1.094 201 T HN 0.531 nan 8.240 nan 0.000 0.515 202 I N 0.350 120.856 120.570 -0.106 0.000 2.286 202 I HA -0.112 4.058 4.170 -0.000 0.000 0.248 202 I C 2.791 178.874 176.117 -0.057 0.000 1.115 202 I CA 1.444 62.672 61.300 -0.119 0.000 1.392 202 I CB -0.341 37.546 38.000 -0.189 0.000 1.065 202 I HN 0.868 nan 8.210 nan 0.000 0.418 203 E N 1.152 121.335 120.200 -0.029 0.000 2.077 203 E HA -0.252 4.097 4.350 -0.000 0.000 0.193 203 E C 1.628 178.260 176.600 0.053 0.000 0.989 203 E CA 1.423 57.831 56.400 0.013 0.000 0.800 203 E CB 0.115 29.826 29.700 0.018 0.000 0.746 203 E HN 0.406 nan 8.360 nan 0.000 0.452 204 D N 0.606 121.038 120.400 0.053 0.000 2.104 204 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 204 D C 1.976 178.335 176.300 0.098 0.000 0.994 204 D CA 0.747 54.813 54.000 0.111 0.000 0.830 204 D CB -0.305 40.539 40.800 0.073 0.000 0.959 204 D HN 0.191 nan 8.370 nan 0.000 0.452 205 L N 0.577 121.802 121.223 0.004 0.000 2.056 205 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 205 L C 2.305 179.190 176.870 0.024 0.000 1.078 205 L CA 1.150 55.970 54.840 -0.034 0.000 0.749 205 L CB -0.467 41.540 42.059 -0.087 0.000 0.901 205 L HN -0.131 nan 8.230 nan 0.000 0.433 206 V N 0.095 120.023 119.914 0.023 0.000 2.282 206 V HA -0.365 3.755 4.120 -0.000 0.000 0.249 206 V C 2.793 178.934 176.094 0.079 0.000 1.057 206 V CA 1.845 64.166 62.300 0.035 0.000 1.032 206 V CB -1.333 30.506 31.823 0.026 0.000 0.645 206 V HN 0.622 nan 8.190 nan 0.000 0.447 207 A N -1.203 121.697 122.820 0.134 0.000 1.883 207 A HA -0.303 4.017 4.320 -0.000 0.000 0.217 207 A C 2.154 179.841 177.584 0.172 0.000 1.186 207 A CA 2.322 54.495 52.037 0.226 0.000 0.624 207 A CB -0.856 18.355 19.000 0.352 0.000 0.822 207 A HN 0.668 nan 8.150 nan 0.000 0.444 208 Y N 0.346 120.550 120.300 -0.160 0.000 2.114 208 Y HA -0.236 4.314 4.550 0.000 0.000 0.284 208 Y C 2.647 178.391 175.900 -0.259 0.000 1.143 208 Y CA 2.218 59.966 58.100 -0.588 0.000 1.135 208 Y CB -0.218 37.882 38.460 -0.601 0.000 0.980 208 Y HN 0.227 nan 8.280 nan 0.000 0.499 209 R N -0.063 120.478 120.500 0.067 0.000 2.083 209 R HA -0.222 4.118 4.340 -0.000 0.000 0.237 209 R C 2.308 178.618 176.300 0.016 0.000 1.137 209 R CA 2.001 58.113 56.100 0.019 0.000 0.951 209 R CB -0.497 29.821 30.300 0.030 0.000 0.851 209 R HN 0.530 nan 8.270 nan 0.000 0.434 210 Q N 0.063 119.885 119.800 0.036 0.000 2.112 210 Q HA -0.154 4.186 4.340 -0.000 0.000 0.206 210 Q C 2.085 178.105 176.000 0.033 0.000 0.987 210 Q CA 1.726 57.553 55.803 0.040 0.000 0.858 210 Q CB -0.197 28.577 28.738 0.059 0.000 0.905 210 Q HN 0.381 nan 8.270 nan 0.000 0.420 211 A N 0.150 122.997 122.820 0.044 0.000 2.172 211 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 211 A C 0.759 178.225 177.584 -0.198 0.000 1.154 211 A CA 1.322 53.343 52.037 -0.027 0.000 0.701 211 A CB -0.300 18.728 19.000 0.047 0.000 0.789 211 A HN 0.374 nan 8.150 nan 0.000 0.465 212 H N -0.743 118.196 119.070 -0.218 0.000 2.893 212 H HA 0.289 4.845 4.556 0.000 0.000 0.270 212 H C -0.250 175.013 175.328 -0.108 0.000 1.095 212 H CA -0.348 55.582 56.048 -0.197 0.000 1.186 212 H CB 0.387 29.962 29.762 -0.312 0.000 1.562 212 H HN 0.439 nan 8.280 nan 0.000 0.536 213 E N 1.352 121.562 120.200 0.017 0.000 2.191 213 E HA 0.328 4.678 4.350 -0.000 0.000 0.278 213 E C -0.048 176.550 176.600 -0.003 0.000 0.972 213 E CA -0.601 55.804 56.400 0.008 0.000 0.804 213 E CB 1.573 31.279 29.700 0.010 0.000 1.110 213 E HN 0.227 nan 8.360 nan 0.000 0.394 214 R N 1.510 122.009 120.500 -0.003 0.000 3.422 214 R HA -0.192 4.148 4.340 -0.000 0.000 0.267 214 R C -0.426 175.867 176.300 -0.012 0.000 1.074 214 R CA 0.699 56.796 56.100 -0.005 0.000 0.718 214 R CB -1.318 28.981 30.300 -0.001 0.000 1.157 214 R HN 0.390 nan 8.270 nan 0.000 0.440 215 K N 0.425 120.814 120.400 -0.018 0.000 2.144 215 K HA 0.547 4.867 4.320 -0.000 0.000 0.270 215 K C 0.637 177.224 176.600 -0.020 0.000 1.005 215 K CA 0.071 56.341 56.287 -0.028 0.000 0.932 215 K CB 1.099 33.574 32.500 -0.042 0.000 1.021 215 K HN 0.256 nan 8.250 nan 0.000 0.462 216 A N 1.636 124.444 122.820 -0.020 0.000 2.346 216 A HA 0.411 4.731 4.320 -0.000 0.000 0.252 216 A C 0.239 177.814 177.584 -0.016 0.000 1.089 216 A CA 0.694 52.722 52.037 -0.015 0.000 0.797 216 A CB 0.282 19.273 19.000 -0.014 0.000 1.047 216 A HN 0.940 nan 8.150 nan 0.000 0.494 217 S N 0.000 115.693 115.700 -0.012 0.000 2.498 217 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 217 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 217 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 217 S HN 0.000 nan 8.310 nan 0.000 0.517