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 3cwr_1_A DATA FIRST_RESID 10 DATA SEQUENCE PAVPDAVVRE SIVGAAQRLL SSGGAAAXTX EGVASEAGIA KKTLYRFASG DATA SEQUENCE RADLIGLLVE SWIAPIFPGF EADPQDAAAA LERIVYDIAQ AVLSREAVSL DATA SEQUENCE FRXLASDADL RNRFLPAYNA NGIERSRREL ARWLDQQASA GRLPLPIPAE DATA SEQUENCE RVADLLLSAV IAEPLRQITL GLREPLPAWD IAPRVADAVR LIA 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.309 177.300 0.015 0.000 1.155 10 P CA 0.000 63.107 63.100 0.012 0.000 0.800 10 P CB 0.000 31.707 31.700 0.012 0.000 0.726 11 A N 0.095 122.927 122.820 0.019 0.000 2.351 11 A HA 0.542 4.753 4.320 -0.182 0.000 0.257 11 A C 0.542 178.142 177.584 0.026 0.000 1.087 11 A CA -0.397 51.655 52.037 0.025 0.000 0.798 11 A CB 0.025 19.044 19.000 0.033 0.000 1.033 11 A HN 0.345 nan 8.150 nan 0.000 0.488 12 V N 2.357 122.287 119.914 0.027 0.000 3.178 12 V HA 0.095 4.106 4.120 -0.182 0.000 0.306 12 V C -1.668 174.450 176.094 0.039 0.000 1.107 12 V CA -0.513 61.803 62.300 0.027 0.000 1.195 12 V CB -0.149 31.688 31.823 0.022 0.000 0.993 12 V HN 0.885 nan 8.190 nan 0.000 0.493 13 P HA 0.136 nan 4.420 nan 0.000 0.269 13 P C 0.262 177.608 177.300 0.078 0.000 1.215 13 P CA -0.275 62.855 63.100 0.050 0.000 0.780 13 P CB 0.389 32.112 31.700 0.039 0.000 0.898 14 D N 1.189 121.658 120.400 0.114 0.000 2.221 14 D HA -0.155 4.376 4.640 -0.182 0.000 0.204 14 D C 1.844 178.260 176.300 0.194 0.000 0.982 14 D CA 1.546 55.685 54.000 0.231 0.000 0.857 14 D CB -0.448 40.501 40.800 0.248 0.000 0.934 14 D HN 0.407 nan 8.370 nan 0.000 0.475 15 A N 0.416 123.300 122.820 0.106 0.000 2.024 15 A HA -0.148 4.062 4.320 -0.182 0.000 0.220 15 A C 2.488 180.073 177.584 0.002 0.000 1.164 15 A CA 1.015 53.086 52.037 0.056 0.000 0.643 15 A CB -0.537 18.487 19.000 0.040 0.000 0.806 15 A HN 0.161 nan 8.150 nan 0.000 0.451 16 V N -0.673 119.243 119.914 0.003 0.000 2.237 16 V HA -0.227 3.783 4.120 -0.182 0.000 0.245 16 V C 2.543 178.584 176.094 -0.088 0.000 1.046 16 V CA 2.079 64.362 62.300 -0.028 0.000 1.007 16 V CB -0.820 30.997 31.823 -0.009 0.000 0.638 16 V HN 0.365 nan 8.190 nan 0.000 0.445 17 V N -0.123 119.716 119.914 -0.124 0.000 2.427 17 V HA -0.245 3.765 4.120 -0.182 0.000 0.248 17 V C 2.567 178.364 176.094 -0.495 0.000 1.051 17 V CA 2.250 64.381 62.300 -0.282 0.000 1.048 17 V CB -0.794 30.858 31.823 -0.285 0.000 0.666 17 V HN 0.485 nan 8.190 nan 0.000 0.456 18 R N 0.160 120.357 120.500 -0.506 0.000 2.083 18 R HA -0.250 3.981 4.340 -0.182 0.000 0.237 18 R C 2.394 178.550 176.300 -0.240 0.000 1.137 18 R CA 2.230 58.069 56.100 -0.435 0.000 0.951 18 R CB -0.297 29.947 30.300 -0.093 0.000 0.851 18 R HN 0.667 nan 8.270 nan 0.000 0.434 19 E N -0.012 120.098 120.200 -0.150 0.000 2.110 19 E HA -0.187 4.054 4.350 -0.182 0.000 0.193 19 E C 1.797 178.334 176.600 -0.106 0.000 0.988 19 E CA 1.561 57.904 56.400 -0.095 0.000 0.804 19 E CB -0.009 29.658 29.700 -0.055 0.000 0.745 19 E HN 0.480 nan 8.360 nan 0.000 0.458 20 S N 0.386 116.005 115.700 -0.135 0.000 2.368 20 S HA -0.160 4.201 4.470 -0.182 0.000 0.225 20 S C 2.057 176.580 174.600 -0.129 0.000 1.030 20 S CA 1.084 59.214 58.200 -0.117 0.000 0.999 20 S CB -0.544 62.582 63.200 -0.123 0.000 0.844 20 S HN 0.326 nan 8.310 nan 0.000 0.459 21 I N 2.380 122.835 120.570 -0.192 0.000 2.179 21 I HA -0.152 3.909 4.170 -0.182 0.000 0.242 21 I C 2.769 178.804 176.117 -0.136 0.000 1.088 21 I CA 1.458 62.648 61.300 -0.183 0.000 1.357 21 I CB -0.626 37.215 38.000 -0.265 0.000 1.051 21 I HN 0.393 nan 8.210 nan 0.000 0.409 22 V N -0.720 119.112 119.914 -0.135 0.000 2.427 22 V HA -0.074 3.937 4.120 -0.182 0.000 0.248 22 V C 2.343 178.399 176.094 -0.063 0.000 1.051 22 V CA 1.873 64.105 62.300 -0.113 0.000 1.048 22 V CB -1.851 29.898 31.823 -0.124 0.000 0.666 22 V HN 0.416 nan 8.190 nan 0.000 0.456 23 G N 0.125 108.896 108.800 -0.049 0.000 2.421 23 G HA2 -0.133 3.717 3.960 -0.182 0.000 0.216 23 G HA3 -0.133 3.717 3.960 -0.182 0.000 0.216 23 G C 1.755 176.643 174.900 -0.019 0.000 1.171 23 G CA 1.317 46.406 45.100 -0.018 0.000 0.775 23 G HN 0.884 nan 8.290 nan 0.000 0.543 24 A N 1.216 124.011 122.820 -0.041 0.000 1.902 24 A HA 0.239 4.450 4.320 -0.182 0.000 0.217 24 A C 2.834 180.399 177.584 -0.032 0.000 1.181 24 A CA 2.363 54.378 52.037 -0.036 0.000 0.623 24 A CB -0.863 18.108 19.000 -0.049 0.000 0.818 24 A HN 0.808 nan 8.150 nan 0.000 0.443 25 A N -0.914 121.876 122.820 -0.050 0.000 1.883 25 A HA -0.223 3.987 4.320 -0.182 0.000 0.217 25 A C 2.178 179.749 177.584 -0.021 0.000 1.186 25 A CA 2.226 54.230 52.037 -0.055 0.000 0.624 25 A CB -0.590 18.352 19.000 -0.098 0.000 0.822 25 A HN 0.551 nan 8.150 nan 0.000 0.444 26 Q N -0.098 119.703 119.800 0.002 0.000 2.084 26 Q HA -0.128 4.102 4.340 -0.182 0.000 0.202 26 Q C 2.179 178.206 176.000 0.046 0.000 0.978 26 Q CA 1.950 57.787 55.803 0.056 0.000 0.844 26 Q CB -0.298 28.503 28.738 0.106 0.000 0.898 26 Q HN 0.656 nan 8.270 nan 0.000 0.426 27 R N -0.486 120.030 120.500 0.026 0.000 2.105 27 R HA -0.097 4.133 4.340 -0.182 0.000 0.239 27 R C 2.351 178.662 176.300 0.020 0.000 1.135 27 R CA 1.481 57.594 56.100 0.022 0.000 0.967 27 R CB -0.387 29.919 30.300 0.011 0.000 0.861 27 R HN 0.319 nan 8.270 nan 0.000 0.442 28 L N 0.401 121.632 121.223 0.013 0.000 2.072 28 L HA -0.148 4.082 4.340 -0.182 0.000 0.205 28 L C 2.416 179.300 176.870 0.024 0.000 1.079 28 L CA 0.940 55.788 54.840 0.014 0.000 0.752 28 L CB -0.339 41.723 42.059 0.005 0.000 0.906 28 L HN 0.202 nan 8.230 nan 0.000 0.436 29 L N -0.816 120.424 121.223 0.028 0.000 2.012 29 L HA -0.232 3.999 4.340 -0.182 0.000 0.210 29 L C 2.654 179.552 176.870 0.048 0.000 1.073 29 L CA 1.329 56.195 54.840 0.043 0.000 0.748 29 L CB -0.334 41.758 42.059 0.056 0.000 0.891 29 L HN 0.223 nan 8.230 nan 0.000 0.431 30 S N -1.279 114.449 115.700 0.047 0.000 2.428 30 S HA -0.108 4.253 4.470 -0.182 0.000 0.230 30 S C 2.087 176.706 174.600 0.031 0.000 1.014 30 S CA 1.166 59.392 58.200 0.043 0.000 0.957 30 S CB 0.108 63.333 63.200 0.042 0.000 0.784 30 S HN 0.340 nan 8.310 nan 0.000 0.499 31 S N -0.057 115.659 115.700 0.027 0.000 2.441 31 S HA 0.205 4.566 4.470 -0.182 0.000 0.224 31 S C 1.652 176.264 174.600 0.020 0.000 1.043 31 S CA 0.697 58.909 58.200 0.021 0.000 0.948 31 S CB 0.319 63.529 63.200 0.017 0.000 0.810 31 S HN 0.582 nan 8.310 nan 0.000 0.504 32 G N 0.046 108.860 108.800 0.023 0.000 4.008 32 G HA2 0.521 4.371 3.960 -0.182 0.000 0.278 32 G HA3 0.521 4.371 3.960 -0.182 0.000 0.278 32 G C 0.483 175.400 174.900 0.029 0.000 1.021 32 G CA 0.230 45.344 45.100 0.023 0.000 0.833 32 G HN 0.757 nan 8.290 nan 0.000 0.454 33 G N -0.318 108.503 108.800 0.035 0.000 2.741 33 G HA2 0.214 4.065 3.960 -0.182 0.000 0.222 33 G HA3 0.214 4.065 3.960 -0.182 0.000 0.222 33 G C 1.227 176.163 174.900 0.060 0.000 1.364 33 G CA 0.253 45.380 45.100 0.045 0.000 0.866 33 G HN 1.255 nan 8.290 nan 0.000 0.555 34 A N -0.821 122.051 122.820 0.087 0.000 1.986 34 A HA 0.216 4.427 4.320 -0.182 0.000 0.220 34 A C 2.964 180.611 177.584 0.104 0.000 1.171 34 A CA 3.545 55.667 52.037 0.140 0.000 0.640 34 A CB -0.899 18.228 19.000 0.211 0.000 0.811 34 A HN 2.462 nan 8.150 nan 0.000 0.451 35 A N -0.597 122.261 122.820 0.064 0.000 2.067 35 A HA 0.433 4.644 4.320 -0.182 0.000 0.219 35 A C 1.572 179.181 177.584 0.041 0.000 1.158 35 A CA 1.219 53.284 52.037 0.047 0.000 0.661 35 A CB -0.785 18.232 19.000 0.028 0.000 0.801 35 A HN 0.984 nan 8.150 nan 0.000 0.452 41 G N 1.480 110.291 108.800 0.019 0.000 2.421 41 G HA2 -0.205 3.646 3.960 -0.182 0.000 0.216 41 G HA3 -0.205 3.646 3.960 -0.182 0.000 0.216 41 G C 1.449 176.348 174.900 -0.002 0.000 1.171 41 G CA 1.345 46.451 45.100 0.010 0.000 0.775 41 G HN 0.154 nan 8.290 nan 0.000 0.543 42 V N 1.574 121.479 119.914 -0.014 0.000 2.343 42 V HA -0.126 3.885 4.120 -0.182 0.000 0.247 42 V C 3.336 179.412 176.094 -0.030 0.000 1.051 42 V CA 2.003 64.283 62.300 -0.033 0.000 1.036 42 V CB -0.848 30.940 31.823 -0.059 0.000 0.654 42 V HN 0.483 nan 8.190 nan 0.000 0.451 43 A N -0.617 122.195 122.820 -0.013 0.000 1.908 43 A HA -0.254 3.956 4.320 -0.182 0.000 0.218 43 A C 2.575 180.158 177.584 -0.000 0.000 1.181 43 A CA 2.373 54.410 52.037 -0.000 0.000 0.627 43 A CB -0.797 18.225 19.000 0.038 0.000 0.818 43 A HN 0.501 nan 8.150 nan 0.000 0.445 44 S N -0.699 115.004 115.700 0.005 0.000 2.355 44 S HA -0.194 4.167 4.470 -0.182 0.000 0.222 44 S C 2.059 176.656 174.600 -0.005 0.000 1.031 44 S CA 1.794 59.997 58.200 0.004 0.000 0.993 44 S CB -0.311 62.895 63.200 0.008 0.000 0.859 44 S HN 0.599 nan 8.310 nan 0.000 0.453 45 E N 1.158 121.352 120.200 -0.009 0.000 2.106 45 E HA 0.083 4.324 4.350 -0.182 0.000 0.192 45 E C 1.791 178.378 176.600 -0.022 0.000 0.984 45 E CA 1.359 57.751 56.400 -0.013 0.000 0.806 45 E CB -0.580 29.112 29.700 -0.013 0.000 0.750 45 E HN 0.536 nan 8.360 nan 0.000 0.458 46 A N -0.316 122.484 122.820 -0.033 0.000 2.119 46 A HA 0.289 4.499 4.320 -0.182 0.000 0.216 46 A C 1.702 179.262 177.584 -0.040 0.000 1.152 46 A CA 0.875 52.883 52.037 -0.049 0.000 0.708 46 A CB -0.701 18.254 19.000 -0.076 0.000 0.805 46 A HN 0.520 nan 8.150 nan 0.000 0.460 47 G N -0.120 108.665 108.800 -0.024 0.000 2.256 47 G HA2 -0.196 3.654 3.960 -0.182 0.000 0.272 47 G HA3 -0.196 3.654 3.960 -0.182 0.000 0.272 47 G C 0.023 174.916 174.900 -0.013 0.000 1.076 47 G CA 0.504 45.595 45.100 -0.015 0.000 0.882 47 G HN 1.506 nan 8.290 nan 0.000 0.497 48 I N -3.359 117.205 120.570 -0.010 0.000 2.934 48 I HA 0.912 4.972 4.170 -0.182 0.000 0.306 48 I C 0.427 176.559 176.117 0.026 0.000 1.110 48 I CA -1.280 60.021 61.300 0.002 0.000 1.019 48 I CB 1.969 39.959 38.000 -0.017 0.000 1.227 48 I HN 0.531 nan 8.210 nan 0.000 0.434 49 A N 3.392 126.237 122.820 0.042 0.000 2.466 49 A HA 0.169 4.380 4.320 -0.182 0.000 0.238 49 A C 1.243 178.883 177.584 0.094 0.000 1.074 49 A CA -0.023 52.049 52.037 0.058 0.000 0.774 49 A CB 0.408 19.442 19.000 0.057 0.000 1.015 49 A HN 0.995 nan 8.150 nan 0.000 0.498 50 K N 1.251 121.715 120.400 0.108 0.000 2.044 50 K HA -0.231 3.979 4.320 -0.182 0.000 0.210 50 K C 1.916 178.668 176.600 0.253 0.000 1.049 50 K CA 2.176 58.580 56.287 0.194 0.000 0.927 50 K CB -0.210 32.373 32.500 0.138 0.000 0.713 50 K HN 0.817 nan 8.250 nan 0.000 0.443 51 K N -0.640 119.842 120.400 0.137 0.000 2.209 51 K HA -0.071 4.139 4.320 -0.182 0.000 0.204 51 K C 1.645 178.345 176.600 0.167 0.000 1.048 51 K CA 1.743 58.104 56.287 0.123 0.000 0.940 51 K CB -0.123 32.410 32.500 0.055 0.000 0.729 51 K HN 0.001 nan 8.250 nan 0.000 0.451 52 T N 1.644 116.297 114.554 0.165 0.000 2.809 52 T HA -0.051 4.190 4.350 -0.182 0.000 0.260 52 T C 1.646 176.516 174.700 0.284 0.000 1.039 52 T CA 0.887 63.108 62.100 0.202 0.000 1.141 52 T CB -0.194 68.765 68.868 0.151 0.000 0.869 52 T HN 0.160 nan 8.240 nan 0.000 0.437 53 L N 0.581 121.926 121.223 0.203 0.000 2.042 53 L HA -0.078 4.152 4.340 -0.182 0.000 0.210 53 L C 1.892 178.847 176.870 0.141 0.000 1.076 53 L CA 1.789 56.710 54.840 0.136 0.000 0.749 53 L CB -0.926 41.147 42.059 0.024 0.000 0.893 53 L HN 0.287 nan 8.230 nan 0.000 0.432 54 Y N -0.344 120.020 120.300 0.107 0.000 2.574 54 Y HA -0.085 4.357 4.550 -0.180 0.000 0.294 54 Y C 2.526 178.456 175.900 0.049 0.000 1.142 54 Y CA 0.855 58.997 58.100 0.069 0.000 1.314 54 Y CB -0.254 38.230 38.460 0.040 0.000 0.991 54 Y HN 0.192 nan 8.280 nan 0.000 0.555 55 R N -1.462 119.138 120.500 0.167 0.000 2.148 55 R HA -0.093 4.137 4.340 -0.182 0.000 0.223 55 R C 1.205 177.397 176.300 -0.180 0.000 1.088 55 R CA 1.352 57.429 56.100 -0.039 0.000 0.985 55 R CB -0.246 29.947 30.300 -0.179 0.000 0.880 55 R HN 0.323 nan 8.270 nan 0.000 0.451 56 F N -0.592 119.347 119.950 -0.018 0.000 2.505 56 F HA 0.322 4.738 4.527 -0.184 0.000 0.289 56 F C 0.714 176.469 175.800 -0.075 0.000 1.101 56 F CA -0.082 57.891 58.000 -0.045 0.000 1.446 56 F CB 0.521 39.489 39.000 -0.053 0.000 1.123 56 F HN -0.129 nan 8.300 nan 0.000 0.564 57 A N -0.927 121.927 122.820 0.057 0.000 2.517 57 A HA 0.584 4.794 4.320 -0.182 0.000 0.297 57 A C 0.189 177.668 177.584 -0.177 0.000 1.050 57 A CA -0.372 51.628 52.037 -0.062 0.000 0.694 57 A CB 0.879 19.820 19.000 -0.099 0.000 1.277 57 A HN -0.056 nan 8.150 nan 0.000 0.400 58 S N 0.287 115.923 115.700 -0.106 0.000 2.511 58 S HA 0.494 4.855 4.470 -0.182 0.000 0.214 58 S C 0.790 175.347 174.600 -0.073 0.000 0.997 58 S CA 0.587 58.752 58.200 -0.058 0.000 0.908 58 S CB 0.396 63.640 63.200 0.074 0.000 0.803 58 S HN 1.670 nan 8.310 nan 0.000 0.504 59 G N 0.164 108.903 108.800 -0.101 0.000 2.488 59 G HA2 0.352 4.203 3.960 -0.182 0.000 0.301 59 G HA3 0.352 4.203 3.960 -0.182 0.000 0.301 59 G C -0.252 174.620 174.900 -0.045 0.000 1.339 59 G CA -0.851 44.224 45.100 -0.041 0.000 0.803 59 G HN -0.032 nan 8.290 nan 0.000 0.482 60 R N -0.375 120.139 120.500 0.025 0.000 2.096 60 R HA -0.067 4.163 4.340 -0.182 0.000 0.235 60 R C 2.845 179.054 176.300 -0.152 0.000 1.127 60 R CA 1.708 57.804 56.100 -0.008 0.000 0.968 60 R CB -0.328 30.088 30.300 0.193 0.000 0.861 60 R HN 0.519 nan 8.270 nan 0.000 0.440 61 A N 1.587 124.430 122.820 0.039 0.000 1.902 61 A HA -0.192 4.018 4.320 -0.182 0.000 0.217 61 A C 1.559 179.086 177.584 -0.095 0.000 1.181 61 A CA 1.734 53.774 52.037 0.005 0.000 0.623 61 A CB -0.351 18.774 19.000 0.209 0.000 0.818 61 A HN 0.154 nan 8.150 nan 0.000 0.443 62 D N 0.090 120.453 120.400 -0.062 0.000 2.144 62 D HA -0.114 4.417 4.640 -0.182 0.000 0.199 62 D C 1.918 178.145 176.300 -0.122 0.000 0.984 62 D CA 0.929 54.886 54.000 -0.073 0.000 0.834 62 D CB -0.321 40.447 40.800 -0.053 0.000 0.955 62 D HN 0.476 nan 8.370 nan 0.000 0.465 63 L N 0.418 121.543 121.223 -0.163 0.000 2.046 63 L HA -0.154 4.076 4.340 -0.182 0.000 0.208 63 L C 2.352 179.076 176.870 -0.244 0.000 1.077 63 L CA 0.559 55.285 54.840 -0.190 0.000 0.747 63 L CB -0.258 41.685 42.059 -0.192 0.000 0.896 63 L HN 0.051 nan 8.230 nan 0.000 0.432 64 I N 0.244 120.619 120.570 -0.325 0.000 2.226 64 I HA -0.172 3.888 4.170 -0.182 0.000 0.245 64 I C 2.663 178.639 176.117 -0.236 0.000 1.100 64 I CA 1.699 62.801 61.300 -0.329 0.000 1.374 64 I CB -1.848 35.873 38.000 -0.464 0.000 1.057 64 I HN 0.243 nan 8.210 nan 0.000 0.413 65 G N 0.894 109.590 108.800 -0.173 0.000 2.418 65 G HA2 -0.186 3.664 3.960 -0.182 0.000 0.217 65 G HA3 -0.186 3.664 3.960 -0.182 0.000 0.217 65 G C 1.853 176.647 174.900 -0.176 0.000 1.158 65 G CA 0.332 45.350 45.100 -0.136 0.000 0.771 65 G HN 0.302 nan 8.290 nan 0.000 0.545 66 L N -0.467 120.653 121.223 -0.170 0.000 2.056 66 L HA -0.024 4.206 4.340 -0.182 0.000 0.207 66 L C 2.704 179.412 176.870 -0.271 0.000 1.078 66 L CA 0.442 55.183 54.840 -0.165 0.000 0.749 66 L CB -0.383 41.604 42.059 -0.119 0.000 0.901 66 L HN 0.227 nan 8.230 nan 0.000 0.433 67 L N -0.408 120.599 121.223 -0.360 0.000 1.994 67 L HA -0.176 4.054 4.340 -0.182 0.000 0.208 67 L C 2.399 178.631 176.870 -1.063 0.000 1.071 67 L CA 1.751 56.236 54.840 -0.592 0.000 0.745 67 L CB -0.487 41.262 42.059 -0.516 0.000 0.892 67 L HN -0.080 nan 8.230 nan 0.000 0.431 68 V N -0.100 119.291 119.914 -0.870 0.000 2.343 68 V HA -0.308 3.703 4.120 -0.182 0.000 0.247 68 V C 2.594 178.434 176.094 -0.424 0.000 1.051 68 V CA 1.973 63.802 62.300 -0.786 0.000 1.036 68 V CB -0.748 30.838 31.823 -0.395 0.000 0.654 68 V HN 0.637 nan 8.190 nan 0.000 0.451 69 E N 0.895 120.916 120.200 -0.299 0.000 2.118 69 E HA -0.249 3.991 4.350 -0.182 0.000 0.195 69 E C 2.269 178.799 176.600 -0.116 0.000 0.992 69 E CA 1.653 57.962 56.400 -0.152 0.000 0.804 69 E CB -0.154 29.478 29.700 -0.114 0.000 0.741 69 E HN 0.748 nan 8.360 nan 0.000 0.458 70 S N -0.487 115.086 115.700 -0.211 0.000 2.447 70 S HA -0.128 4.233 4.470 -0.182 0.000 0.233 70 S C 1.569 176.212 174.600 0.072 0.000 1.006 70 S CA 0.630 58.771 58.200 -0.098 0.000 0.957 70 S CB -0.500 62.622 63.200 -0.129 0.000 0.773 70 S HN 0.413 nan 8.310 nan 0.000 0.507 71 W N 2.051 123.336 121.300 -0.025 0.000 2.453 71 W HA 0.249 4.789 4.660 -0.200 0.000 0.289 71 W C 2.019 178.521 176.519 -0.028 0.000 1.215 71 W CA 0.110 57.437 57.345 -0.031 0.000 1.297 71 W CB -0.802 28.636 29.460 -0.037 0.000 1.113 71 W HN 0.547 nan 8.180 nan 0.000 0.551 72 I N -2.536 118.152 120.570 0.198 0.000 3.708 72 I HA 0.390 4.451 4.170 -0.182 0.000 0.302 72 I C 2.089 178.275 176.117 0.114 0.000 1.255 72 I CA 0.723 62.104 61.300 0.135 0.000 1.362 72 I CB -1.209 36.859 38.000 0.113 0.000 1.100 72 I HN -0.206 nan 8.210 nan 0.000 0.434 73 A N 2.231 125.099 122.820 0.080 0.000 1.917 73 A HA -0.028 4.183 4.320 -0.182 0.000 0.219 73 A C 0.224 177.856 177.584 0.080 0.000 1.182 73 A CA 1.998 54.077 52.037 0.070 0.000 0.633 73 A CB -2.236 16.786 19.000 0.037 0.000 0.819 73 A HN 0.483 nan 8.150 nan 0.000 0.448 74 P HA 0.042 nan 4.420 nan 0.000 0.233 74 P C 1.185 178.496 177.300 0.018 0.000 1.167 74 P CA 0.453 63.578 63.100 0.041 0.000 0.770 74 P CB -0.081 31.638 31.700 0.031 0.000 0.837 75 I N -1.882 118.705 120.570 0.028 0.000 2.233 75 I HA -0.200 3.861 4.170 -0.182 0.000 0.243 75 I C 1.866 177.855 176.117 -0.213 0.000 1.093 75 I CA 1.533 62.774 61.300 -0.099 0.000 1.380 75 I CB -0.485 37.453 38.000 -0.102 0.000 1.067 75 I HN -0.154 nan 8.210 nan 0.000 0.413 76 F N 0.424 120.355 119.950 -0.032 0.000 2.416 76 F HA 0.069 4.485 4.527 -0.184 0.000 0.296 76 F C -0.488 175.305 175.800 -0.011 0.000 1.099 76 F CA 0.320 58.299 58.000 -0.034 0.000 1.427 76 F CB -1.722 37.266 39.000 -0.020 0.000 1.079 76 F HN 0.029 nan 8.300 nan 0.000 0.536 77 P HA -0.119 nan 4.420 nan 0.000 0.218 77 P C 0.784 178.112 177.300 0.047 0.000 1.146 77 P CA 1.279 64.432 63.100 0.087 0.000 0.813 77 P CB -0.100 31.635 31.700 0.059 0.000 0.778 78 G N -1.012 107.785 108.800 -0.005 0.000 3.058 78 G HA2 0.490 4.341 3.960 -0.182 0.000 0.316 78 G HA3 0.490 4.341 3.960 -0.182 0.000 0.316 78 G C -0.950 173.898 174.900 -0.086 0.000 0.951 78 G CA -0.181 44.895 45.100 -0.040 0.000 1.535 78 G HN 0.209 nan 8.290 nan 0.000 0.500 79 F N 0.773 120.715 119.950 -0.014 0.000 2.925 79 F HA 0.625 5.043 4.527 -0.182 0.000 0.347 79 F C -0.441 175.445 175.800 0.144 0.000 1.187 79 F CA -1.410 56.583 58.000 -0.012 0.000 1.189 79 F CB 0.186 39.107 39.000 -0.130 0.000 1.479 79 F HN 0.473 nan 8.300 nan 0.000 0.645 80 E N 2.837 123.130 120.200 0.154 0.000 2.376 80 E HA 0.526 4.766 4.350 -0.182 0.000 0.266 80 E C 1.329 178.122 176.600 0.321 0.000 1.009 80 E CA 0.719 57.232 56.400 0.189 0.000 0.902 80 E CB 1.832 31.611 29.700 0.132 0.000 0.972 80 E HN 1.084 nan 8.360 nan 0.000 0.439 81 A N 3.811 126.755 122.820 0.207 0.000 2.067 81 A HA -0.023 4.187 4.320 -0.182 0.000 0.217 81 A C 0.592 178.191 177.584 0.025 0.000 1.156 81 A CA 0.777 52.895 52.037 0.134 0.000 0.683 81 A CB 0.357 19.404 19.000 0.078 0.000 0.808 81 A HN 0.569 nan 8.150 nan 0.000 0.455 82 D N 0.909 121.344 120.400 0.058 0.000 2.613 82 D HA 0.319 4.850 4.640 -0.182 0.000 0.312 82 D C -3.036 173.295 176.300 0.051 0.000 1.202 82 D CA -0.910 53.101 54.000 0.019 0.000 0.825 82 D CB 1.517 42.322 40.800 0.009 0.000 1.113 82 D HN 0.426 nan 8.370 nan 0.000 0.502 83 P HA 0.227 nan 4.420 nan 0.000 0.274 83 P C 0.956 178.293 177.300 0.060 0.000 1.231 83 P CA 0.062 63.226 63.100 0.107 0.000 0.790 83 P CB 0.930 32.753 31.700 0.205 0.000 0.951 84 Q N 0.879 120.710 119.800 0.050 0.000 2.297 84 Q HA -0.074 4.157 4.340 -0.182 0.000 0.204 84 Q C 0.666 176.687 176.000 0.035 0.000 0.962 84 Q CA 1.650 57.472 55.803 0.032 0.000 0.879 84 Q CB -0.394 28.359 28.738 0.024 0.000 0.947 84 Q HN 0.592 nan 8.270 nan 0.000 0.462 85 D N -1.965 118.468 120.400 0.054 0.000 2.330 85 D HA 0.582 5.112 4.640 -0.182 0.000 0.249 85 D C 0.632 176.992 176.300 0.101 0.000 1.306 85 D CA 0.253 54.288 54.000 0.057 0.000 0.956 85 D CB 0.787 41.611 40.800 0.041 0.000 1.261 85 D HN 0.119 nan 8.370 nan 0.000 0.544 86 A N 2.886 125.772 122.820 0.109 0.000 1.933 86 A HA 0.025 4.236 4.320 -0.182 0.000 0.218 86 A C 2.078 179.815 177.584 0.256 0.000 1.175 86 A CA 1.859 54.017 52.037 0.203 0.000 0.628 86 A CB -0.275 18.768 19.000 0.071 0.000 0.814 86 A HN 0.566 nan 8.150 nan 0.000 0.444 87 A N -0.168 122.739 122.820 0.145 0.000 1.898 87 A HA 0.210 4.421 4.320 -0.182 0.000 0.216 87 A C 2.494 180.133 177.584 0.091 0.000 1.181 87 A CA 1.895 54.005 52.037 0.122 0.000 0.620 87 A CB -0.967 18.077 19.000 0.074 0.000 0.819 87 A HN 1.022 nan 8.150 nan 0.000 0.442 88 A N -0.060 122.801 122.820 0.069 0.000 1.902 88 A HA 0.148 4.359 4.320 -0.182 0.000 0.217 88 A C 2.487 180.078 177.584 0.012 0.000 1.181 88 A CA 2.095 54.148 52.037 0.028 0.000 0.623 88 A CB -0.965 18.046 19.000 0.017 0.000 0.818 88 A HN 1.026 nan 8.150 nan 0.000 0.443 89 A N -0.581 122.276 122.820 0.063 0.000 1.898 89 A HA -0.006 4.205 4.320 -0.182 0.000 0.216 89 A C 2.110 179.597 177.584 -0.161 0.000 1.181 89 A CA 1.673 53.714 52.037 0.007 0.000 0.620 89 A CB -0.598 18.521 19.000 0.200 0.000 0.819 89 A HN 0.673 nan 8.150 nan 0.000 0.442 90 L N 0.340 121.534 121.223 -0.048 0.000 2.046 90 L HA -0.168 4.063 4.340 -0.182 0.000 0.208 90 L C 2.160 178.968 176.870 -0.104 0.000 1.077 90 L CA 2.383 57.145 54.840 -0.130 0.000 0.747 90 L CB -0.728 41.418 42.059 0.145 0.000 0.896 90 L HN 0.532 nan 8.230 nan 0.000 0.432 91 E N -0.688 119.486 120.200 -0.044 0.000 2.058 91 E HA -0.244 3.997 4.350 -0.182 0.000 0.194 91 E C 2.266 178.827 176.600 -0.065 0.000 0.997 91 E CA 1.403 57.781 56.400 -0.036 0.000 0.801 91 E CB -0.174 29.509 29.700 -0.028 0.000 0.746 91 E HN 0.522 nan 8.360 nan 0.000 0.450 92 R N 0.428 120.858 120.500 -0.117 0.000 2.081 92 R HA -0.111 4.120 4.340 -0.182 0.000 0.235 92 R C 2.477 178.687 176.300 -0.150 0.000 1.131 92 R CA 1.120 57.137 56.100 -0.139 0.000 0.960 92 R CB -0.392 29.812 30.300 -0.160 0.000 0.856 92 R HN 0.206 nan 8.270 nan 0.000 0.436 93 I N 0.359 120.765 120.570 -0.273 0.000 2.179 93 I HA -0.272 3.789 4.170 -0.182 0.000 0.242 93 I C 2.304 178.290 176.117 -0.219 0.000 1.088 93 I CA 1.244 62.313 61.300 -0.386 0.000 1.357 93 I CB -0.253 37.386 38.000 -0.602 0.000 1.051 93 I HN -0.025 nan 8.210 nan 0.000 0.409 94 V N 0.040 119.879 119.914 -0.124 0.000 2.358 94 V HA -0.318 3.692 4.120 -0.182 0.000 0.246 94 V C 2.270 178.347 176.094 -0.027 0.000 1.047 94 V CA 1.890 64.159 62.300 -0.052 0.000 1.035 94 V CB -0.838 30.976 31.823 -0.014 0.000 0.658 94 V HN 0.416 nan 8.190 nan 0.000 0.452 95 Y N 1.563 121.784 120.300 -0.132 0.000 2.165 95 Y HA -0.276 4.167 4.550 -0.179 0.000 0.286 95 Y C 2.351 178.160 175.900 -0.151 0.000 1.155 95 Y CA 2.169 60.188 58.100 -0.135 0.000 1.164 95 Y CB -0.275 38.108 38.460 -0.127 0.000 0.978 95 Y HN 0.316 nan 8.280 nan 0.000 0.513 96 D N 0.235 120.648 120.400 0.021 0.000 2.144 96 D HA -0.182 4.348 4.640 -0.182 0.000 0.199 96 D C 2.280 178.489 176.300 -0.151 0.000 0.984 96 D CA 1.784 55.735 54.000 -0.082 0.000 0.834 96 D CB -0.333 40.406 40.800 -0.101 0.000 0.955 96 D HN 0.473 nan 8.370 nan 0.000 0.465 97 I N 1.054 121.545 120.570 -0.131 0.000 2.226 97 I HA -0.240 3.820 4.170 -0.182 0.000 0.245 97 I C 2.460 178.495 176.117 -0.137 0.000 1.100 97 I CA 0.941 62.188 61.300 -0.089 0.000 1.374 97 I CB -0.205 37.777 38.000 -0.030 0.000 1.057 97 I HN -0.077 nan 8.210 nan 0.000 0.413 98 A N 0.270 122.974 122.820 -0.192 0.000 1.908 98 A HA -0.238 3.972 4.320 -0.182 0.000 0.218 98 A C 2.265 179.650 177.584 -0.332 0.000 1.181 98 A CA 1.420 53.307 52.037 -0.251 0.000 0.627 98 A CB -0.499 18.323 19.000 -0.296 0.000 0.818 98 A HN 0.389 nan 8.150 nan 0.000 0.445 99 Q N -0.494 119.054 119.800 -0.418 0.000 2.124 99 Q HA -0.124 4.107 4.340 -0.182 0.000 0.202 99 Q C 2.328 178.140 176.000 -0.313 0.000 0.977 99 Q CA 1.652 57.208 55.803 -0.412 0.000 0.850 99 Q CB -0.737 27.752 28.738 -0.415 0.000 0.901 99 Q HN 0.687 nan 8.270 nan 0.000 0.429 100 A N 0.510 123.184 122.820 -0.244 0.000 1.968 100 A HA -0.051 4.159 4.320 -0.182 0.000 0.217 100 A C 2.045 179.464 177.584 -0.275 0.000 1.169 100 A CA 1.519 53.430 52.037 -0.210 0.000 0.638 100 A CB -0.132 18.832 19.000 -0.059 0.000 0.812 100 A HN 0.273 nan 8.150 nan 0.000 0.446 101 V N -4.284 115.505 119.914 -0.209 0.000 3.578 101 V HA 0.398 4.408 4.120 -0.182 0.000 0.290 101 V C 1.036 177.016 176.094 -0.190 0.000 1.376 101 V CA 0.427 62.628 62.300 -0.165 0.000 1.083 101 V CB -0.124 31.661 31.823 -0.064 0.000 0.911 101 V HN 0.290 nan 8.190 nan 0.000 0.433 102 L N 1.903 122.987 121.223 -0.231 0.000 3.014 102 L HA 0.395 4.625 4.340 -0.182 0.000 0.263 102 L C 1.127 177.866 176.870 -0.218 0.000 1.207 102 L CA 0.244 54.970 54.840 -0.191 0.000 1.017 102 L CB 0.459 42.410 42.059 -0.180 0.000 1.360 102 L HN 0.432 nan 8.230 nan 0.000 0.560 103 S N -0.680 114.841 115.700 -0.297 0.000 2.608 103 S HA 0.115 4.475 4.470 -0.182 0.000 0.261 103 S C 1.226 175.700 174.600 -0.209 0.000 1.314 103 S CA -0.417 57.610 58.200 -0.288 0.000 0.992 103 S CB 1.313 64.272 63.200 -0.402 0.000 0.935 103 S HN 0.328 nan 8.310 nan 0.000 0.564 104 R N 0.481 120.890 120.500 -0.152 0.000 2.091 104 R HA -0.141 4.090 4.340 -0.182 0.000 0.238 104 R C 1.799 178.055 176.300 -0.073 0.000 1.136 104 R CA 1.956 58.009 56.100 -0.079 0.000 0.959 104 R CB -0.475 29.796 30.300 -0.049 0.000 0.856 104 R HN 0.811 nan 8.270 nan 0.000 0.437 105 E N 0.198 120.318 120.200 -0.132 0.000 2.072 105 E HA -0.115 4.126 4.350 -0.182 0.000 0.191 105 E C 1.830 178.374 176.600 -0.093 0.000 0.985 105 E CA 1.503 57.859 56.400 -0.074 0.000 0.801 105 E CB -0.229 29.437 29.700 -0.056 0.000 0.750 105 E HN 0.470 nan 8.360 nan 0.000 0.452 106 A N 0.465 123.033 122.820 -0.420 0.000 1.898 106 A HA -0.127 4.083 4.320 -0.182 0.000 0.216 106 A C 2.448 180.071 177.584 0.064 0.000 1.181 106 A CA 1.367 53.200 52.037 -0.340 0.000 0.620 106 A CB -0.655 17.966 19.000 -0.633 0.000 0.819 106 A HN 0.150 nan 8.150 nan 0.000 0.442 107 V N -0.067 119.858 119.914 0.019 0.000 2.427 107 V HA -0.186 3.824 4.120 -0.182 0.000 0.248 107 V C 2.698 178.905 176.094 0.188 0.000 1.051 107 V CA 2.143 64.527 62.300 0.141 0.000 1.048 107 V CB -0.817 31.060 31.823 0.091 0.000 0.666 107 V HN 0.529 nan 8.190 nan 0.000 0.456 108 S N 0.284 116.056 115.700 0.119 0.000 2.382 108 S HA -0.170 4.191 4.470 -0.182 0.000 0.228 108 S C 1.878 176.558 174.600 0.133 0.000 1.027 108 S CA 1.654 59.919 58.200 0.108 0.000 0.991 108 S CB -0.374 62.874 63.200 0.080 0.000 0.823 108 S HN 0.458 nan 8.310 nan 0.000 0.469 109 L N 0.908 122.255 121.223 0.206 0.000 2.056 109 L HA 0.077 4.308 4.340 -0.182 0.000 0.207 109 L C 1.873 178.824 176.870 0.134 0.000 1.078 109 L CA 1.545 56.513 54.840 0.213 0.000 0.749 109 L CB -0.884 41.408 42.059 0.389 0.000 0.901 109 L HN 0.295 nan 8.230 nan 0.000 0.433 110 F N 0.743 120.752 119.950 0.099 0.000 2.095 110 F HA -0.112 4.357 4.527 -0.095 0.000 0.298 110 F C 1.963 177.761 175.800 -0.003 0.000 1.104 110 F CA 1.150 59.174 58.000 0.039 0.000 1.232 110 F CB -0.414 38.673 39.000 0.145 0.000 0.987 110 F HN 0.047 nan 8.300 nan 0.000 0.475 114 A N 0.083 122.653 122.820 -0.417 0.000 2.019 114 A HA -0.110 4.101 4.320 -0.182 0.000 0.219 114 A C 2.094 179.551 177.584 -0.212 0.000 1.164 114 A CA 2.339 54.147 52.037 -0.382 0.000 0.644 114 A CB -0.316 18.339 19.000 -0.577 0.000 0.805 114 A HN 0.382 nan 8.150 nan 0.000 0.449 115 S N -1.042 114.550 115.700 -0.180 0.000 2.524 115 S HA 0.066 4.427 4.470 -0.182 0.000 0.216 115 S C 0.124 174.668 174.600 -0.093 0.000 0.987 115 S CA 0.228 58.359 58.200 -0.114 0.000 0.909 115 S CB 0.123 63.267 63.200 -0.092 0.000 0.781 115 S HN 0.629 nan 8.310 nan 0.000 0.521 116 D N 0.199 120.535 120.400 -0.106 0.000 2.479 116 D HA 0.494 5.024 4.640 -0.182 0.000 0.246 116 D C 0.454 176.690 176.300 -0.107 0.000 1.336 116 D CA -0.279 53.664 54.000 -0.095 0.000 0.967 116 D CB 1.391 42.136 40.800 -0.092 0.000 1.275 116 D HN -0.002 nan 8.370 nan 0.000 0.577 117 A N 3.434 126.201 122.820 -0.089 0.000 1.978 117 A HA -0.198 4.013 4.320 -0.182 0.000 0.220 117 A C 1.699 179.223 177.584 -0.102 0.000 1.170 117 A CA 1.980 53.967 52.037 -0.083 0.000 0.636 117 A CB -0.210 18.754 19.000 -0.061 0.000 0.810 117 A HN 0.620 nan 8.150 nan 0.000 0.448 118 D N -0.297 120.035 120.400 -0.115 0.000 2.117 118 D HA -0.099 4.431 4.640 -0.182 0.000 0.198 118 D C 1.827 177.988 176.300 -0.233 0.000 0.982 118 D CA 1.175 55.088 54.000 -0.144 0.000 0.828 118 D CB -0.187 40.535 40.800 -0.132 0.000 0.967 118 D HN 0.419 nan 8.370 nan 0.000 0.464 119 L N -0.158 120.910 121.223 -0.259 0.000 2.083 119 L HA -0.078 4.152 4.340 -0.182 0.000 0.209 119 L C 2.758 179.433 176.870 -0.325 0.000 1.083 119 L CA 0.937 55.525 54.840 -0.421 0.000 0.752 119 L CB -0.374 41.521 42.059 -0.273 0.000 0.899 119 L HN 0.047 nan 8.230 nan 0.000 0.433 120 R N 0.037 120.432 120.500 -0.175 0.000 2.073 120 R HA -0.203 4.027 4.340 -0.182 0.000 0.234 120 R C 2.099 178.353 176.300 -0.077 0.000 1.134 120 R CA 1.879 57.920 56.100 -0.098 0.000 0.952 120 R CB -0.564 29.692 30.300 -0.074 0.000 0.850 120 R HN 0.350 nan 8.270 nan 0.000 0.433 121 N N 0.817 119.456 118.700 -0.102 0.000 2.149 121 N HA -0.176 4.455 4.740 -0.182 0.000 0.188 121 N C 1.754 177.218 175.510 -0.077 0.000 1.019 121 N CA 1.424 54.431 53.050 -0.073 0.000 0.857 121 N CB 0.078 38.518 38.487 -0.079 0.000 0.997 121 N HN 0.093 nan 8.380 nan 0.000 0.426 122 R N -1.562 118.826 120.500 -0.188 0.000 2.075 122 R HA 0.014 4.244 4.340 -0.182 0.000 0.226 122 R C 0.777 177.123 176.300 0.077 0.000 1.114 122 R CA 1.063 57.048 56.100 -0.191 0.000 0.972 122 R CB -0.052 29.907 30.300 -0.568 0.000 0.869 122 R HN 0.322 nan 8.270 nan 0.000 0.437 123 F N -0.936 119.011 119.950 -0.005 0.000 2.724 123 F HA 0.090 4.486 4.527 -0.219 0.000 0.306 123 F C 1.601 177.431 175.800 0.050 0.000 1.100 123 F CA -0.654 57.353 58.000 0.012 0.000 1.255 123 F CB -0.670 38.321 39.000 -0.015 0.000 1.072 123 F HN -0.083 nan 8.300 nan 0.000 0.589 124 L N 2.195 123.541 121.223 0.204 0.000 2.012 124 L HA -0.061 4.170 4.340 -0.182 0.000 0.210 124 L C -0.708 176.292 176.870 0.215 0.000 1.073 124 L CA 2.375 57.331 54.840 0.193 0.000 0.748 124 L CB -1.772 40.355 42.059 0.114 0.000 0.891 124 L HN -0.116 nan 8.230 nan 0.000 0.431 125 P HA -0.172 nan 4.420 nan 0.000 0.215 125 P C 1.537 178.906 177.300 0.116 0.000 1.157 125 P CA 2.161 65.331 63.100 0.117 0.000 0.874 125 P CB -0.213 31.539 31.700 0.086 0.000 0.790 126 A N -1.697 121.200 122.820 0.128 0.000 1.930 126 A HA -0.211 4.000 4.320 -0.182 0.000 0.217 126 A C 2.292 179.932 177.584 0.093 0.000 1.175 126 A CA 1.322 53.408 52.037 0.081 0.000 0.627 126 A CB -1.848 17.183 19.000 0.052 0.000 0.815 126 A HN 0.166 nan 8.150 nan 0.000 0.443 127 Y N 1.152 121.468 120.300 0.026 0.000 2.145 127 Y HA -0.228 4.303 4.550 -0.031 0.000 0.286 127 Y C 2.326 178.255 175.900 0.048 0.000 1.145 127 Y CA 2.099 60.218 58.100 0.033 0.000 1.148 127 Y CB -0.359 38.156 38.460 0.092 0.000 0.981 127 Y HN 0.465 nan 8.280 nan 0.000 0.507 128 N N 0.025 118.809 118.700 0.140 0.000 2.120 128 N HA -0.191 4.439 4.740 -0.182 0.000 0.188 128 N C 1.879 177.377 175.510 -0.020 0.000 1.024 128 N CA 1.220 54.299 53.050 0.050 0.000 0.852 128 N CB -0.226 38.341 38.487 0.134 0.000 1.003 128 N HN 0.478 nan 8.380 nan 0.000 0.424 129 A N 0.489 123.310 122.820 0.001 0.000 2.014 129 A HA 0.004 4.214 4.320 -0.182 0.000 0.218 129 A C 1.710 179.267 177.584 -0.044 0.000 1.163 129 A CA 0.867 52.895 52.037 -0.014 0.000 0.652 129 A CB -0.125 18.876 19.000 0.002 0.000 0.808 129 A HN 0.386 nan 8.150 nan 0.000 0.449 130 N N -0.811 117.845 118.700 -0.073 0.000 2.254 130 N HA 0.089 4.719 4.740 -0.182 0.000 0.190 130 N C 1.061 176.503 175.510 -0.113 0.000 1.107 130 N CA 0.757 53.753 53.050 -0.091 0.000 0.869 130 N CB 0.678 39.102 38.487 -0.105 0.000 0.983 130 N HN 0.441 nan 8.380 nan 0.000 0.487 131 G N 1.005 109.713 108.800 -0.152 0.000 3.392 131 G HA2 0.135 3.986 3.960 -0.182 0.000 0.188 131 G HA3 0.135 3.986 3.960 -0.182 0.000 0.188 131 G C 1.045 175.895 174.900 -0.083 0.000 1.485 131 G CA -0.289 44.723 45.100 -0.147 0.000 0.943 131 G HN 0.005 nan 8.290 nan 0.000 0.627 132 I N 0.878 121.393 120.570 -0.093 0.000 2.248 132 I HA -0.188 3.873 4.170 -0.182 0.000 0.248 132 I C 2.610 178.709 176.117 -0.030 0.000 1.107 132 I CA 2.305 63.579 61.300 -0.043 0.000 1.373 132 I CB -0.250 37.723 38.000 -0.045 0.000 1.055 132 I HN 0.724 nan 8.210 nan 0.000 0.418 133 E N 0.246 120.422 120.200 -0.041 0.000 2.097 133 E HA -0.296 3.945 4.350 -0.182 0.000 0.196 133 E C 2.400 178.978 176.600 -0.036 0.000 1.000 133 E CA 1.490 57.873 56.400 -0.028 0.000 0.804 133 E CB -0.200 29.486 29.700 -0.023 0.000 0.740 133 E HN 0.492 nan 8.360 nan 0.000 0.454 134 R N -0.009 120.465 120.500 -0.043 0.000 2.075 134 R HA -0.036 4.195 4.340 -0.182 0.000 0.232 134 R C 2.687 178.945 176.300 -0.071 0.000 1.126 134 R CA 1.492 57.560 56.100 -0.054 0.000 0.963 134 R CB -0.166 30.107 30.300 -0.045 0.000 0.858 134 R HN 0.113 nan 8.270 nan 0.000 0.435 135 S N 0.435 116.120 115.700 -0.025 0.000 2.382 135 S HA -0.140 4.221 4.470 -0.182 0.000 0.228 135 S C 1.820 176.407 174.600 -0.023 0.000 1.027 135 S CA 1.004 59.215 58.200 0.018 0.000 0.991 135 S CB -0.179 63.081 63.200 0.100 0.000 0.823 135 S HN 0.312 nan 8.310 nan 0.000 0.469 136 R N 1.191 121.682 120.500 -0.015 0.000 2.081 136 R HA -0.053 4.177 4.340 -0.182 0.000 0.235 136 R C 2.503 178.778 176.300 -0.041 0.000 1.131 136 R CA 1.417 57.512 56.100 -0.008 0.000 0.960 136 R CB -0.161 30.139 30.300 -0.001 0.000 0.856 136 R HN 0.273 nan 8.270 nan 0.000 0.436 137 R N 0.544 121.001 120.500 -0.072 0.000 2.075 137 R HA -0.114 4.116 4.340 -0.182 0.000 0.232 137 R C 1.866 178.074 176.300 -0.154 0.000 1.126 137 R CA 1.836 57.885 56.100 -0.085 0.000 0.963 137 R CB -0.002 30.252 30.300 -0.077 0.000 0.858 137 R HN 0.355 nan 8.270 nan 0.000 0.435 138 E N 0.238 120.255 120.200 -0.305 0.000 2.072 138 E HA -0.202 4.039 4.350 -0.182 0.000 0.191 138 E C 1.945 178.227 176.600 -0.531 0.000 0.985 138 E CA 1.020 57.048 56.400 -0.619 0.000 0.801 138 E CB -0.100 28.845 29.700 -1.259 0.000 0.750 138 E HN 0.216 nan 8.360 nan 0.000 0.452 139 L N 1.151 122.209 121.223 -0.275 0.000 2.056 139 L HA -0.066 4.165 4.340 -0.182 0.000 0.207 139 L C 2.241 179.207 176.870 0.160 0.000 1.078 139 L CA 1.842 56.748 54.840 0.110 0.000 0.749 139 L CB -0.623 41.550 42.059 0.190 0.000 0.901 139 L HN 0.010 nan 8.230 nan 0.000 0.433 140 A N -0.274 122.584 122.820 0.062 0.000 1.908 140 A HA -0.241 3.969 4.320 -0.182 0.000 0.218 140 A C 2.435 180.062 177.584 0.072 0.000 1.181 140 A CA 1.910 53.986 52.037 0.066 0.000 0.627 140 A CB -0.583 18.431 19.000 0.023 0.000 0.818 140 A HN 0.503 nan 8.150 nan 0.000 0.445 141 R N -2.313 118.211 120.500 0.041 0.000 2.073 141 R HA -0.210 4.020 4.340 -0.182 0.000 0.234 141 R C 2.095 178.459 176.300 0.108 0.000 1.134 141 R CA 1.710 57.834 56.100 0.041 0.000 0.952 141 R CB -0.454 29.845 30.300 -0.001 0.000 0.850 141 R HN 0.798 nan 8.270 nan 0.000 0.433 142 W N 1.513 122.813 121.300 0.000 0.000 2.355 142 W HA -0.138 4.414 4.660 -0.182 0.000 0.309 142 W C 1.785 178.336 176.519 0.054 0.000 1.206 142 W CA 1.232 58.617 57.345 0.065 0.000 1.284 142 W CB -0.304 29.264 29.460 0.180 0.000 1.145 142 W HN -0.038 nan 8.180 nan 0.000 0.502 143 L N 0.246 121.657 121.223 0.314 0.000 2.079 143 L HA -0.243 3.987 4.340 -0.182 0.000 0.210 143 L C 2.141 178.983 176.870 -0.047 0.000 1.081 143 L CA 1.954 56.866 54.840 0.121 0.000 0.752 143 L CB -0.934 41.242 42.059 0.193 0.000 0.896 143 L HN -0.023 nan 8.230 nan 0.000 0.433 144 D N -0.440 119.949 120.400 -0.020 0.000 2.144 144 D HA -0.241 4.289 4.640 -0.182 0.000 0.199 144 D C 2.292 178.532 176.300 -0.101 0.000 0.984 144 D CA 1.295 55.268 54.000 -0.045 0.000 0.834 144 D CB 0.093 40.881 40.800 -0.020 0.000 0.955 144 D HN 0.446 nan 8.370 nan 0.000 0.465 145 Q N -0.413 119.296 119.800 -0.151 0.000 2.079 145 Q HA -0.196 4.034 4.340 -0.182 0.000 0.200 145 Q C 1.759 177.597 176.000 -0.270 0.000 0.974 145 Q CA 0.951 56.636 55.803 -0.197 0.000 0.840 145 Q CB -0.264 28.348 28.738 -0.211 0.000 0.898 145 Q HN 0.205 nan 8.270 nan 0.000 0.430 146 Q N 0.570 120.121 119.800 -0.415 0.000 2.172 146 Q HA 0.024 4.255 4.340 -0.182 0.000 0.200 146 Q C 2.073 177.948 176.000 -0.208 0.000 0.964 146 Q CA 1.499 57.062 55.803 -0.401 0.000 0.855 146 Q CB -0.319 28.055 28.738 -0.606 0.000 0.918 146 Q HN 0.566 nan 8.270 nan 0.000 0.444 147 A N 0.530 123.258 122.820 -0.153 0.000 1.872 147 A HA -0.074 4.137 4.320 -0.182 0.000 0.214 147 A C 2.444 179.983 177.584 -0.074 0.000 1.187 147 A CA 1.456 53.443 52.037 -0.085 0.000 0.614 147 A CB -0.463 18.504 19.000 -0.054 0.000 0.826 147 A HN 0.293 nan 8.150 nan 0.000 0.442 148 S N -0.185 115.466 115.700 -0.081 0.000 2.399 148 S HA -0.018 4.342 4.470 -0.182 0.000 0.231 148 S C 1.953 176.514 174.600 -0.064 0.000 1.022 148 S CA 1.117 59.279 58.200 -0.063 0.000 0.983 148 S CB -0.270 62.894 63.200 -0.061 0.000 0.803 148 S HN 0.761 nan 8.310 nan 0.000 0.480 149 A N 0.016 122.784 122.820 -0.085 0.000 2.251 149 A HA 0.507 4.717 4.320 -0.182 0.000 0.209 149 A C 1.641 179.186 177.584 -0.065 0.000 1.187 149 A CA 0.775 52.766 52.037 -0.076 0.000 0.823 149 A CB -0.694 18.247 19.000 -0.098 0.000 0.846 149 A HN 0.805 nan 8.150 nan 0.000 0.486 150 G N -0.360 108.403 108.800 -0.063 0.000 2.162 150 G HA2 -0.327 3.524 3.960 -0.182 0.000 0.260 150 G HA3 -0.327 3.524 3.960 -0.182 0.000 0.260 150 G C 1.087 175.959 174.900 -0.047 0.000 0.976 150 G CA 0.734 45.806 45.100 -0.047 0.000 0.655 150 G HN 0.559 nan 8.290 nan 0.000 0.533 151 R N -0.854 119.604 120.500 -0.070 0.000 2.153 151 R HA 0.321 4.552 4.340 -0.182 0.000 0.218 151 R C 0.948 177.219 176.300 -0.048 0.000 1.072 151 R CA 0.812 56.874 56.100 -0.062 0.000 0.990 151 R CB 0.168 30.414 30.300 -0.090 0.000 0.889 151 R HN 0.421 nan 8.270 nan 0.000 0.452 152 L N 1.747 122.932 121.223 -0.063 0.000 2.470 152 L HA 0.346 4.576 4.340 -0.182 0.000 0.256 152 L C -2.578 174.276 176.870 -0.026 0.000 1.357 152 L CA -1.988 52.833 54.840 -0.031 0.000 0.902 152 L CB 2.016 44.059 42.059 -0.027 0.000 1.121 152 L HN -0.180 nan 8.230 nan 0.000 0.507 153 P HA 0.200 nan 4.420 nan 0.000 0.269 153 P C -0.860 176.440 177.300 0.000 0.000 1.209 153 P CA 0.252 63.345 63.100 -0.012 0.000 0.776 153 P CB 0.772 32.467 31.700 -0.008 0.000 0.876 154 L N 4.194 125.417 121.223 0.001 0.000 2.388 154 L HA 0.451 4.682 4.340 -0.182 0.000 0.264 154 L C -1.268 175.607 176.870 0.008 0.000 0.998 154 L CA -1.536 53.310 54.840 0.011 0.000 0.817 154 L CB 2.321 44.389 42.059 0.015 0.000 1.338 154 L HN 0.308 nan 8.230 nan 0.000 0.414 155 P HA 0.161 nan 4.420 nan 0.000 0.251 155 P C -0.196 177.109 177.300 0.010 0.000 1.223 155 P CA 0.546 63.651 63.100 0.009 0.000 0.796 155 P CB 0.601 32.308 31.700 0.011 0.000 1.068 156 I N -4.293 116.284 120.570 0.012 0.000 3.264 156 I HA 0.669 4.730 4.170 -0.182 0.000 0.315 156 I C -3.046 173.078 176.117 0.013 0.000 1.154 156 I CA -3.319 57.988 61.300 0.012 0.000 0.962 156 I CB 1.420 39.429 38.000 0.015 0.000 1.265 156 I HN -0.442 nan 8.210 nan 0.000 0.463 157 P HA 0.154 nan 4.420 nan 0.000 0.269 157 P C 0.416 177.727 177.300 0.018 0.000 1.209 157 P CA 0.017 63.123 63.100 0.011 0.000 0.776 157 P CB 0.982 32.688 31.700 0.010 0.000 0.876 158 A N 2.211 125.042 122.820 0.018 0.000 1.948 158 A HA -0.219 3.991 4.320 -0.182 0.000 0.220 158 A C 2.083 179.690 177.584 0.038 0.000 1.177 158 A CA 1.914 53.970 52.037 0.032 0.000 0.636 158 A CB -1.207 17.810 19.000 0.028 0.000 0.815 158 A HN 0.504 nan 8.150 nan 0.000 0.449 159 E N -0.464 119.751 120.200 0.026 0.000 2.110 159 E HA -0.156 4.084 4.350 -0.182 0.000 0.193 159 E C 2.325 178.941 176.600 0.027 0.000 0.988 159 E CA 1.244 57.658 56.400 0.024 0.000 0.804 159 E CB -0.415 29.294 29.700 0.014 0.000 0.745 159 E HN 0.621 nan 8.360 nan 0.000 0.458 160 R N 0.139 120.654 120.500 0.025 0.000 2.075 160 R HA 0.017 4.247 4.340 -0.182 0.000 0.232 160 R C 2.554 178.873 176.300 0.032 0.000 1.126 160 R CA 1.083 57.198 56.100 0.025 0.000 0.963 160 R CB -1.241 29.072 30.300 0.021 0.000 0.858 160 R HN 0.319 nan 8.270 nan 0.000 0.435 161 V N 1.680 121.617 119.914 0.038 0.000 2.343 161 V HA -0.224 3.787 4.120 -0.182 0.000 0.247 161 V C 2.605 178.734 176.094 0.058 0.000 1.051 161 V CA 1.867 64.195 62.300 0.048 0.000 1.036 161 V CB -0.967 30.890 31.823 0.057 0.000 0.654 161 V HN 0.310 nan 8.190 nan 0.000 0.451 162 A N 0.068 122.926 122.820 0.063 0.000 1.883 162 A HA -0.314 3.896 4.320 -0.182 0.000 0.217 162 A C 2.161 179.774 177.584 0.049 0.000 1.186 162 A CA 2.165 54.243 52.037 0.068 0.000 0.624 162 A CB -0.706 18.334 19.000 0.067 0.000 0.822 162 A HN 0.572 nan 8.150 nan 0.000 0.444 163 D N 0.050 120.472 120.400 0.037 0.000 2.097 163 D HA -0.118 4.412 4.640 -0.182 0.000 0.195 163 D C 1.897 178.214 176.300 0.029 0.000 0.989 163 D CA 1.390 55.408 54.000 0.029 0.000 0.827 163 D CB -0.287 40.528 40.800 0.024 0.000 0.966 163 D HN 0.423 nan 8.370 nan 0.000 0.456 164 L N -0.043 121.198 121.223 0.031 0.000 2.093 164 L HA -0.128 4.103 4.340 -0.182 0.000 0.208 164 L C 2.566 179.455 176.870 0.032 0.000 1.085 164 L CA 0.412 55.270 54.840 0.030 0.000 0.755 164 L CB -0.351 41.726 42.059 0.029 0.000 0.904 164 L HN 0.141 nan 8.230 nan 0.000 0.435 165 L N -0.198 121.049 121.223 0.039 0.000 2.027 165 L HA -0.158 4.073 4.340 -0.182 0.000 0.206 165 L C 2.257 179.148 176.870 0.035 0.000 1.074 165 L CA 1.712 56.578 54.840 0.042 0.000 0.745 165 L CB -0.386 41.706 42.059 0.056 0.000 0.898 165 L HN 0.094 nan 8.230 nan 0.000 0.433 166 L N -1.195 120.047 121.223 0.032 0.000 2.141 166 L HA -0.148 4.082 4.340 -0.182 0.000 0.209 166 L C 2.402 179.279 176.870 0.012 0.000 1.094 166 L CA 1.106 55.958 54.840 0.020 0.000 0.763 166 L CB -0.653 41.419 42.059 0.020 0.000 0.908 166 L HN 0.246 nan 8.230 nan 0.000 0.437 167 S N 0.230 115.939 115.700 0.015 0.000 2.355 167 S HA -0.131 4.230 4.470 -0.182 0.000 0.222 167 S C 2.255 176.864 174.600 0.015 0.000 1.031 167 S CA 1.131 59.338 58.200 0.011 0.000 0.993 167 S CB -0.291 62.918 63.200 0.015 0.000 0.859 167 S HN 0.487 nan 8.310 nan 0.000 0.453 168 A N 1.186 124.019 122.820 0.022 0.000 1.877 168 A HA -0.043 4.167 4.320 -0.182 0.000 0.216 168 A C 2.323 179.927 177.584 0.034 0.000 1.186 168 A CA 1.702 53.755 52.037 0.027 0.000 0.620 168 A CB -0.803 18.215 19.000 0.030 0.000 0.822 168 A HN 0.359 nan 8.150 nan 0.000 0.443 169 V N -0.826 119.108 119.914 0.033 0.000 2.649 169 V HA -0.032 3.979 4.120 -0.182 0.000 0.248 169 V C 2.120 178.237 176.094 0.040 0.000 1.054 169 V CA 1.601 63.927 62.300 0.043 0.000 1.073 169 V CB -0.291 31.552 31.823 0.033 0.000 0.699 169 V HN 0.529 nan 8.190 nan 0.000 0.463 170 I N -0.367 120.212 120.570 0.014 0.000 3.443 170 I HA 0.160 4.220 4.170 -0.182 0.000 0.277 170 I C 2.488 178.595 176.117 -0.016 0.000 1.169 170 I CA 0.939 62.235 61.300 -0.006 0.000 1.419 170 I CB -0.343 37.636 38.000 -0.035 0.000 1.331 170 I HN 0.156 nan 8.210 nan 0.000 0.458 171 A N 0.847 123.653 122.820 -0.024 0.000 2.019 171 A HA -0.231 3.979 4.320 -0.182 0.000 0.219 171 A C 2.102 179.668 177.584 -0.030 0.000 1.164 171 A CA 2.051 54.057 52.037 -0.051 0.000 0.644 171 A CB -0.426 18.550 19.000 -0.040 0.000 0.805 171 A HN 0.442 nan 8.150 nan 0.000 0.449 172 E N 0.423 120.624 120.200 0.002 0.000 2.028 172 E HA -0.084 4.157 4.350 -0.182 0.000 0.191 172 E C -0.706 175.910 176.600 0.027 0.000 0.988 172 E CA 1.766 58.173 56.400 0.013 0.000 0.799 172 E CB -1.190 28.521 29.700 0.018 0.000 0.755 172 E HN 0.378 nan 8.360 nan 0.000 0.447 173 P HA -0.132 nan 4.420 nan 0.000 0.218 173 P C 1.447 178.802 177.300 0.093 0.000 1.148 173 P CA 1.011 64.196 63.100 0.142 0.000 0.822 173 P CB -0.100 31.793 31.700 0.321 0.000 0.784 174 L N 0.009 121.240 121.223 0.014 0.000 2.012 174 L HA -0.156 4.075 4.340 -0.182 0.000 0.210 174 L C 2.472 179.334 176.870 -0.013 0.000 1.073 174 L CA 1.889 56.694 54.840 -0.058 0.000 0.748 174 L CB -0.967 40.959 42.059 -0.222 0.000 0.891 174 L HN -0.201 nan 8.230 nan 0.000 0.431 175 R N -0.889 119.610 120.500 -0.001 0.000 2.083 175 R HA -0.215 4.015 4.340 -0.182 0.000 0.237 175 R C 2.280 178.613 176.300 0.056 0.000 1.137 175 R CA 2.126 58.257 56.100 0.051 0.000 0.951 175 R CB -0.282 30.040 30.300 0.037 0.000 0.851 175 R HN 0.579 nan 8.270 nan 0.000 0.434 176 Q N 0.001 119.819 119.800 0.030 0.000 2.084 176 Q HA -0.153 4.077 4.340 -0.182 0.000 0.202 176 Q C 2.218 178.238 176.000 0.033 0.000 0.978 176 Q CA 1.865 57.671 55.803 0.006 0.000 0.844 176 Q CB -0.094 28.613 28.738 -0.051 0.000 0.898 176 Q HN 0.437 nan 8.270 nan 0.000 0.426 177 I N 0.082 120.697 120.570 0.075 0.000 2.286 177 I HA -0.230 3.831 4.170 -0.182 0.000 0.245 177 I C 2.201 178.377 176.117 0.098 0.000 1.104 177 I CA 1.012 62.372 61.300 0.101 0.000 1.397 177 I CB -0.389 37.694 38.000 0.138 0.000 1.072 177 I HN 0.180 nan 8.210 nan 0.000 0.417 178 T N 1.501 116.131 114.554 0.127 0.000 2.665 178 T HA -0.181 4.059 4.350 -0.182 0.000 0.268 178 T C 1.802 176.563 174.700 0.103 0.000 1.035 178 T CA 1.474 63.674 62.100 0.167 0.000 1.151 178 T CB -0.333 68.707 68.868 0.287 0.000 0.862 178 T HN 0.273 nan 8.240 nan 0.000 0.438 179 L N 0.111 121.381 121.223 0.078 0.000 2.552 179 L HA 0.209 4.439 4.340 -0.182 0.000 0.227 179 L C 2.041 178.929 176.870 0.030 0.000 1.146 179 L CA 0.499 55.367 54.840 0.046 0.000 0.858 179 L CB -0.462 41.618 42.059 0.035 0.000 0.969 179 L HN 0.543 nan 8.230 nan 0.000 0.451 180 G N -0.121 108.700 108.800 0.034 0.000 2.159 180 G HA2 -0.305 3.546 3.960 -0.182 0.000 0.256 180 G HA3 -0.305 3.546 3.960 -0.182 0.000 0.256 180 G C 0.858 175.757 174.900 -0.001 0.000 0.977 180 G CA 0.399 45.512 45.100 0.022 0.000 0.652 180 G HN 0.315 nan 8.290 nan 0.000 0.531 181 L N -0.995 120.220 121.223 -0.015 0.000 2.131 181 L HA 0.136 4.367 4.340 -0.182 0.000 0.210 181 L C 1.903 178.717 176.870 -0.094 0.000 1.092 181 L CA 1.173 55.982 54.840 -0.051 0.000 0.759 181 L CB -0.174 41.849 42.059 -0.060 0.000 0.903 181 L HN 0.256 nan 8.230 nan 0.000 0.435 182 R N -0.578 119.874 120.500 -0.080 0.000 2.808 182 R HA 0.349 4.580 4.340 -0.182 0.000 0.272 182 R C -0.694 175.639 176.300 0.054 0.000 0.995 182 R CA -0.861 55.169 56.100 -0.117 0.000 0.917 182 R CB 1.841 31.950 30.300 -0.319 0.000 1.217 182 R HN -0.145 nan 8.270 nan 0.000 0.471 183 E N 1.898 122.180 120.200 0.137 0.000 2.349 183 E HA 0.287 4.527 4.350 -0.182 0.000 0.262 183 E C -2.173 174.602 176.600 0.291 0.000 1.088 183 E CA -2.013 54.501 56.400 0.189 0.000 0.899 183 E CB 0.389 30.191 29.700 0.170 0.000 1.044 183 E HN 0.200 nan 8.360 nan 0.000 0.420 184 P HA 0.060 nan 4.420 nan 0.000 0.269 184 P C 0.006 177.269 177.300 -0.063 0.000 1.215 184 P CA -0.040 63.095 63.100 0.059 0.000 0.780 184 P CB 0.439 32.132 31.700 -0.012 0.000 0.898 185 L N 3.898 124.975 121.223 -0.244 0.000 2.483 185 L HA 0.067 4.297 4.340 -0.182 0.000 0.276 185 L C -1.195 175.511 176.870 -0.273 0.000 1.213 185 L CA -0.960 53.615 54.840 -0.443 0.000 0.843 185 L CB -0.065 41.660 42.059 -0.557 0.000 1.107 185 L HN 0.351 nan 8.230 nan 0.000 0.487 186 P HA 0.124 nan 4.420 nan 0.000 0.248 186 P C 0.515 177.699 177.300 -0.193 0.000 1.708 186 P CA -0.043 62.890 63.100 -0.277 0.000 1.062 186 P CB 0.627 32.216 31.700 -0.185 0.000 1.562 187 A N 0.038 122.774 122.820 -0.139 0.000 2.019 187 A HA -0.014 4.197 4.320 -0.182 0.000 0.219 187 A C 0.928 178.588 177.584 0.127 0.000 1.164 187 A CA 0.678 52.729 52.037 0.023 0.000 0.644 187 A CB -0.745 18.323 19.000 0.115 0.000 0.805 187 A HN 0.492 nan 8.150 nan 0.000 0.449 188 W N -2.088 119.198 121.300 -0.024 0.000 2.962 188 W HA 0.606 5.154 4.660 -0.187 0.000 0.341 188 W C -1.848 174.667 176.519 -0.006 0.000 1.155 188 W CA -1.599 55.738 57.345 -0.013 0.000 1.165 188 W CB 0.407 29.858 29.460 -0.015 0.000 1.435 188 W HN 0.005 nan 8.180 nan 0.000 0.546 189 D N 1.890 122.431 120.400 0.235 0.000 2.339 189 D HA 0.186 4.717 4.640 -0.182 0.000 0.241 189 D C 0.276 176.673 176.300 0.161 0.000 1.183 189 D CA -0.168 53.897 54.000 0.110 0.000 0.859 189 D CB 0.951 41.835 40.800 0.141 0.000 1.067 189 D HN 0.453 nan 8.370 nan 0.000 0.484 190 I N 3.189 123.705 120.570 -0.090 0.000 3.793 190 I HA 0.049 4.109 4.170 -0.182 0.000 0.315 190 I C 1.805 178.002 176.117 0.133 0.000 1.275 190 I CA 0.153 61.442 61.300 -0.018 0.000 1.214 190 I CB 0.257 38.049 38.000 -0.347 0.000 1.018 190 I HN 0.490 nan 8.210 nan 0.000 0.439 191 A N 1.941 124.877 122.820 0.193 0.000 1.908 191 A HA -0.082 4.129 4.320 -0.182 0.000 0.218 191 A C -0.224 177.419 177.584 0.099 0.000 1.181 191 A CA 1.491 53.623 52.037 0.158 0.000 0.627 191 A CB -1.804 17.225 19.000 0.050 0.000 0.818 191 A HN 0.326 nan 8.150 nan 0.000 0.445 192 P HA -0.144 nan 4.420 nan 0.000 0.217 192 P C 1.723 179.074 177.300 0.086 0.000 1.150 192 P CA 1.338 64.487 63.100 0.082 0.000 0.832 192 P CB -0.104 31.648 31.700 0.087 0.000 0.787 193 R N -0.126 120.446 120.500 0.119 0.000 2.081 193 R HA -0.098 4.132 4.340 -0.182 0.000 0.235 193 R C 1.894 178.243 176.300 0.082 0.000 1.131 193 R CA 1.333 57.498 56.100 0.108 0.000 0.960 193 R CB -0.818 29.575 30.300 0.155 0.000 0.856 193 R HN -0.006 nan 8.270 nan 0.000 0.436 194 V N 0.924 120.889 119.914 0.086 0.000 2.295 194 V HA -0.238 3.772 4.120 -0.182 0.000 0.246 194 V C 2.459 178.584 176.094 0.052 0.000 1.049 194 V CA 1.968 64.308 62.300 0.068 0.000 1.024 194 V CB -0.719 31.156 31.823 0.086 0.000 0.648 194 V HN 0.542 nan 8.190 nan 0.000 0.447 195 A N -0.114 122.734 122.820 0.048 0.000 1.877 195 A HA -0.239 3.971 4.320 -0.182 0.000 0.216 195 A C 2.004 179.609 177.584 0.035 0.000 1.186 195 A CA 1.980 54.037 52.037 0.033 0.000 0.620 195 A CB -0.637 18.377 19.000 0.025 0.000 0.822 195 A HN 0.538 nan 8.150 nan 0.000 0.443 196 D N 0.180 120.604 120.400 0.040 0.000 2.117 196 D HA -0.072 4.458 4.640 -0.182 0.000 0.197 196 D C 2.234 178.556 176.300 0.036 0.000 0.987 196 D CA 1.585 55.607 54.000 0.036 0.000 0.829 196 D CB -0.489 40.333 40.800 0.037 0.000 0.961 196 D HN 0.423 nan 8.370 nan 0.000 0.460 197 A N 0.583 123.428 122.820 0.042 0.000 1.902 197 A HA -0.127 4.083 4.320 -0.182 0.000 0.217 197 A C 2.506 180.116 177.584 0.043 0.000 1.181 197 A CA 1.203 53.264 52.037 0.041 0.000 0.623 197 A CB -0.680 18.346 19.000 0.044 0.000 0.818 197 A HN 0.159 nan 8.150 nan 0.000 0.443 198 V N -0.275 119.665 119.914 0.044 0.000 2.548 198 V HA -0.168 3.842 4.120 -0.182 0.000 0.249 198 V C 2.547 178.668 176.094 0.045 0.000 1.055 198 V CA 1.979 64.309 62.300 0.050 0.000 1.065 198 V CB -0.778 31.076 31.823 0.051 0.000 0.681 198 V HN 0.624 nan 8.190 nan 0.000 0.462 199 R N -0.138 120.384 120.500 0.037 0.000 2.148 199 R HA -0.049 4.181 4.340 -0.182 0.000 0.227 199 R C 2.133 178.450 176.300 0.030 0.000 1.103 199 R CA 1.132 57.250 56.100 0.031 0.000 0.983 199 R CB -0.152 30.164 30.300 0.026 0.000 0.874 199 R HN 0.443 nan 8.270 nan 0.000 0.451 200 L N 0.316 121.558 121.223 0.031 0.000 2.217 200 L HA -0.142 4.088 4.340 -0.182 0.000 0.211 200 L C 1.740 178.629 176.870 0.031 0.000 1.107 200 L CA 0.421 55.278 54.840 0.028 0.000 0.783 200 L CB -0.220 41.856 42.059 0.028 0.000 0.919 200 L HN 0.209 nan 8.230 nan 0.000 0.442 201 I N -0.125 120.468 120.570 0.038 0.000 2.883 201 I HA 0.061 4.122 4.170 -0.182 0.000 0.230 201 I C 1.663 177.803 176.117 0.038 0.000 1.052 201 I CA 0.632 61.957 61.300 0.042 0.000 1.434 201 I CB -1.290 36.745 38.000 0.057 0.000 1.269 201 I HN 0.011 nan 8.210 nan 0.000 0.436 202 A N 0.000 122.847 122.820 0.045 0.000 2.254 202 A HA 0.000 4.211 4.320 -0.182 0.000 0.244 202 A CA 0.000 52.061 52.037 0.040 0.000 0.836 202 A CB 0.000 19.031 19.000 0.052 0.000 0.831 202 A HN 0.000 nan 8.150 nan 0.000 0.486