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 1qk4_1_C DATA FIRST_RESID 2 DATA SEQUENCE ASKPIEDYGK GKGRIEPMYI PDNTFYNADD FLVPPHCKPY IDKILLPGGL DATA SEQUENCE VKDRVEKLAY DIHRTYFGEE LHIICILKGS RGFFNLLIDY LATIQKYSGR DATA SEQUENCE ESSVPPFFEH YVRLKXXXXX XXXXXXXXXX DDLSIFRDKH VLIVEDIVDT DATA SEQUENCE GFTLTEFGER LKAVGPKSMR IATLVEKRTD RSNSLKGDFV GFSIEDVWIV DATA SEQUENCE GCCYDFNEMF RDFDHVAVLS DAARKKFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.427 177.584 -0.261 0.000 1.274 2 A CA 0.000 51.904 52.037 -0.222 0.000 0.836 2 A CB 0.000 18.933 19.000 -0.112 0.000 0.831 3 S N -0.436 115.195 115.700 -0.115 0.000 2.677 3 S HA 0.246 4.689 4.470 -0.046 0.000 0.328 3 S C -1.063 173.576 174.600 0.064 0.000 0.762 3 S CA -0.436 57.773 58.200 0.014 0.000 0.740 3 S CB 0.635 63.921 63.200 0.144 0.000 1.010 3 S HN 0.718 nan 8.310 nan 0.000 0.528 4 K N 2.431 122.870 120.400 0.066 0.000 2.098 4 K HA 0.657 4.949 4.320 -0.046 0.000 0.258 4 K C -2.617 174.022 176.600 0.066 0.000 0.973 4 K CA -2.028 54.292 56.287 0.055 0.000 0.898 4 K CB 0.546 33.072 32.500 0.045 0.000 1.057 4 K HN 0.175 nan 8.250 nan 0.000 0.447 5 P HA -0.015 nan 4.420 nan 0.000 0.267 5 P C 0.619 177.953 177.300 0.056 0.000 1.205 5 P CA -0.248 62.878 63.100 0.043 0.000 0.765 5 P CB 0.377 32.095 31.700 0.030 0.000 0.828 6 I N 2.835 123.433 120.570 0.046 0.000 2.286 6 I HA -0.192 3.951 4.170 -0.046 0.000 0.248 6 I C 1.981 178.136 176.117 0.063 0.000 1.115 6 I CA 1.571 62.897 61.300 0.044 0.000 1.392 6 I CB -1.137 36.865 38.000 0.003 0.000 1.065 6 I HN 0.476 nan 8.210 nan 0.000 0.418 7 E N 0.565 120.794 120.200 0.048 0.000 2.333 7 E HA -0.210 4.112 4.350 -0.046 0.000 0.198 7 E C 0.839 177.479 176.600 0.067 0.000 1.007 7 E CA 0.882 57.313 56.400 0.052 0.000 0.845 7 E CB -0.607 29.112 29.700 0.031 0.000 0.766 7 E HN 0.474 nan 8.360 nan 0.000 0.507 8 D N 0.144 120.586 120.400 0.070 0.000 2.340 8 D HA -0.046 4.566 4.640 -0.046 0.000 0.220 8 D C -0.042 176.303 176.300 0.075 0.000 1.039 8 D CA -0.040 53.992 54.000 0.053 0.000 0.866 8 D CB -0.506 40.312 40.800 0.030 0.000 0.913 8 D HN 0.214 nan 8.370 nan 0.000 0.523 9 Y N 1.182 121.481 120.300 -0.001 0.000 2.632 9 Y HA 0.263 4.785 4.550 -0.047 0.000 0.329 9 Y C 1.565 177.467 175.900 0.003 0.000 1.174 9 Y CA 1.113 59.214 58.100 0.002 0.000 1.469 9 Y CB 0.374 38.831 38.460 -0.005 0.000 1.242 9 Y HN 0.189 nan 8.280 nan 0.000 0.540 10 G N 4.553 113.013 108.800 -0.566 0.000 2.175 10 G HA2 -0.298 3.634 3.960 -0.046 0.000 0.244 10 G HA3 -0.298 3.634 3.960 -0.046 0.000 0.244 10 G C 1.009 175.796 174.900 -0.188 0.000 0.982 10 G CA 0.407 45.233 45.100 -0.457 0.000 0.641 10 G HN 0.636 nan 8.290 nan 0.000 0.527 11 K N 0.252 120.576 120.400 -0.126 0.000 2.361 11 K HA 0.389 4.681 4.320 -0.046 0.000 0.194 11 K C 1.762 178.316 176.600 -0.077 0.000 1.032 11 K CA 0.418 56.663 56.287 -0.071 0.000 1.048 11 K CB 0.265 32.743 32.500 -0.037 0.000 0.842 11 K HN 1.221 nan 8.250 nan 0.000 0.526 12 G N 3.208 111.944 108.800 -0.107 0.000 2.305 12 G HA2 -0.334 3.598 3.960 -0.046 0.000 0.287 12 G HA3 -0.334 3.598 3.960 -0.046 0.000 0.287 12 G C -0.224 174.619 174.900 -0.094 0.000 1.036 12 G CA 0.408 45.442 45.100 -0.111 0.000 0.887 12 G HN 0.276 nan 8.290 nan 0.000 0.505 13 K N 0.058 120.410 120.400 -0.080 0.000 2.412 13 K HA 0.432 4.724 4.320 -0.046 0.000 0.284 13 K C 1.606 178.161 176.600 -0.076 0.000 1.046 13 K CA 0.848 57.098 56.287 -0.061 0.000 0.999 13 K CB -0.171 32.305 32.500 -0.040 0.000 0.941 13 K HN 1.350 nan 8.250 nan 0.000 0.474 14 G N 3.437 112.199 108.800 -0.065 0.000 2.148 14 G HA2 -0.347 3.586 3.960 -0.046 0.000 0.254 14 G HA3 -0.347 3.586 3.960 -0.046 0.000 0.254 14 G C 0.057 174.902 174.900 -0.092 0.000 0.981 14 G CA 0.721 45.781 45.100 -0.067 0.000 0.670 14 G HN 0.764 nan 8.290 nan 0.000 0.528 15 R N -0.236 120.198 120.500 -0.110 0.000 2.707 15 R HA 0.580 4.893 4.340 -0.046 0.000 0.270 15 R C 0.237 176.489 176.300 -0.079 0.000 1.083 15 R CA -0.560 55.456 56.100 -0.140 0.000 1.182 15 R CB 0.674 30.883 30.300 -0.153 0.000 1.084 15 R HN 0.226 nan 8.270 nan 0.000 0.528 16 I N 2.327 122.859 120.570 -0.063 0.000 2.352 16 I HA 0.066 4.208 4.170 -0.046 0.000 0.290 16 I C 0.460 176.568 176.117 -0.014 0.000 1.036 16 I CA -0.438 60.851 61.300 -0.018 0.000 1.336 16 I CB 1.088 39.099 38.000 0.018 0.000 1.407 16 I HN 0.553 nan 8.210 nan 0.000 0.497 17 E N 8.199 128.396 120.200 -0.006 0.000 2.437 17 E HA 0.099 4.422 4.350 -0.046 0.000 0.263 17 E C -1.996 174.611 176.600 0.012 0.000 1.030 17 E CA -1.247 55.158 56.400 0.009 0.000 0.934 17 E CB 0.009 29.722 29.700 0.021 0.000 0.943 17 E HN 0.365 nan 8.360 nan 0.000 0.444 18 P HA 0.088 nan 4.420 nan 0.000 0.276 18 P C 0.001 177.313 177.300 0.020 0.000 1.261 18 P CA -0.483 62.607 63.100 -0.016 0.000 0.800 18 P CB 0.572 32.264 31.700 -0.014 0.000 1.066 19 M N 1.881 121.454 119.600 -0.045 0.000 2.284 19 M HA 0.009 4.461 4.480 -0.046 0.000 0.351 19 M C -1.013 175.395 176.300 0.180 0.000 1.443 19 M CA 0.056 55.394 55.300 0.063 0.000 1.031 19 M CB -0.316 32.298 32.600 0.023 0.000 1.893 19 M HN 0.327 nan 8.290 nan 0.000 0.456 20 Y N 6.805 127.148 120.300 0.070 0.000 2.385 20 Y HA 0.381 4.904 4.550 -0.046 0.000 0.341 20 Y C -0.755 175.192 175.900 0.078 0.000 0.965 20 Y CA -0.952 57.189 58.100 0.068 0.000 1.180 20 Y CB 0.558 39.038 38.460 0.034 0.000 1.139 20 Y HN 0.492 nan 8.280 nan 0.000 0.502 21 I N 9.308 129.847 120.570 -0.051 0.000 2.312 21 I HA 0.255 4.398 4.170 -0.046 0.000 0.291 21 I C -2.238 173.821 176.117 -0.097 0.000 1.031 21 I CA -2.575 58.718 61.300 -0.011 0.000 1.293 21 I CB 0.668 38.648 38.000 -0.033 0.000 1.403 21 I HN 0.510 nan 8.210 nan 0.000 0.484 22 P HA 0.077 nan 4.420 nan 0.000 0.269 22 P C -0.487 176.815 177.300 0.003 0.000 1.215 22 P CA -0.262 62.884 63.100 0.076 0.000 0.780 22 P CB 0.510 32.271 31.700 0.102 0.000 0.898 23 D N 1.266 121.676 120.400 0.017 0.000 2.474 23 D HA -0.100 4.513 4.640 -0.046 0.000 0.232 23 D C 1.027 177.343 176.300 0.028 0.000 1.177 23 D CA 0.763 54.770 54.000 0.012 0.000 0.876 23 D CB -0.376 40.440 40.800 0.027 0.000 1.208 23 D HN 0.507 nan 8.370 nan 0.000 0.464 24 N N -0.144 118.597 118.700 0.068 0.000 2.721 24 N HA -0.221 4.491 4.740 -0.046 0.000 0.249 24 N C -1.097 174.448 175.510 0.058 0.000 1.072 24 N CA 0.409 53.548 53.050 0.150 0.000 0.710 24 N CB -0.539 38.010 38.487 0.104 0.000 0.993 24 N HN 0.258 nan 8.380 nan 0.000 0.547 25 T N 1.610 116.183 114.554 0.031 0.000 2.791 25 T HA 0.627 4.950 4.350 -0.046 0.000 0.288 25 T C -0.543 174.097 174.700 -0.101 0.000 0.999 25 T CA -0.381 61.609 62.100 -0.183 0.000 0.952 25 T CB 0.593 69.383 68.868 -0.129 0.000 0.938 25 T HN 0.328 nan 8.240 nan 0.000 0.444 26 F N 0.429 120.263 119.950 -0.193 0.000 2.713 26 F HA 0.729 5.227 4.527 -0.048 0.000 0.311 26 F C -1.758 173.889 175.800 -0.255 0.000 1.141 26 F CA -1.846 56.050 58.000 -0.173 0.000 0.939 26 F CB 0.799 39.757 39.000 -0.069 0.000 1.325 26 F HN 0.322 nan 8.300 nan 0.000 0.453 27 Y N 0.595 121.050 120.300 0.259 0.000 2.432 27 Y HA 0.429 4.956 4.550 -0.038 0.000 0.322 27 Y C 0.244 176.357 175.900 0.355 0.000 1.246 27 Y CA -0.680 57.569 58.100 0.248 0.000 1.268 27 Y CB 0.881 39.529 38.460 0.312 0.000 1.276 27 Y HN 0.490 nan 8.280 nan 0.000 0.499 28 N N 0.610 119.592 118.700 0.470 0.000 2.472 28 N HA 0.213 4.926 4.740 -0.046 0.000 0.277 28 N C 0.464 176.199 175.510 0.375 0.000 1.081 28 N CA 0.133 53.393 53.050 0.349 0.000 0.973 28 N CB 1.714 40.345 38.487 0.239 0.000 1.105 28 N HN 0.859 nan 8.380 nan 0.000 0.470 29 A N 2.004 124.978 122.820 0.257 0.000 2.019 29 A HA -0.148 4.145 4.320 -0.046 0.000 0.219 29 A C 1.189 178.948 177.584 0.291 0.000 1.164 29 A CA 1.175 53.374 52.037 0.269 0.000 0.644 29 A CB -0.060 19.014 19.000 0.124 0.000 0.805 29 A HN 0.553 nan 8.150 nan 0.000 0.449 30 D N 0.408 120.921 120.400 0.188 0.000 2.350 30 D HA -0.075 4.537 4.640 -0.046 0.000 0.216 30 D C 0.552 176.903 176.300 0.085 0.000 0.968 30 D CA 0.773 54.846 54.000 0.122 0.000 0.894 30 D CB -0.236 40.609 40.800 0.076 0.000 0.909 30 D HN 0.389 nan 8.370 nan 0.000 0.520 31 D N -0.734 119.707 120.400 0.069 0.000 2.349 31 D HA 0.025 4.638 4.640 -0.046 0.000 0.224 31 D C 0.232 176.259 176.300 -0.455 0.000 1.029 31 D CA 0.262 54.154 54.000 -0.179 0.000 0.879 31 D CB 0.238 40.891 40.800 -0.245 0.000 0.906 31 D HN 0.189 nan 8.370 nan 0.000 0.528 32 F N -0.202 119.738 119.950 -0.017 0.000 2.618 32 F HA 0.363 4.858 4.527 -0.055 0.000 0.332 32 F C 0.230 176.066 175.800 0.059 0.000 1.061 32 F CA -1.127 56.852 58.000 -0.035 0.000 0.974 32 F CB 1.699 40.603 39.000 -0.160 0.000 1.310 32 F HN -0.346 nan 8.300 nan 0.000 0.491 33 L N 2.956 124.359 121.223 0.301 0.000 2.278 33 L HA 0.489 4.802 4.340 -0.046 0.000 0.287 33 L C -1.246 175.830 176.870 0.344 0.000 1.072 33 L CA -0.437 54.552 54.840 0.248 0.000 0.819 33 L CB 0.573 42.752 42.059 0.199 0.000 1.176 33 L HN 0.307 nan 8.230 nan 0.000 0.435 34 V N 6.820 126.900 119.914 0.277 0.000 2.409 34 V HA 0.410 4.502 4.120 -0.046 0.000 0.291 34 V C -1.904 174.275 176.094 0.142 0.000 1.020 34 V CA -1.497 60.972 62.300 0.281 0.000 0.848 34 V CB 1.599 33.507 31.823 0.141 0.000 0.990 34 V HN 0.695 nan 8.190 nan 0.000 0.430 35 P HA 0.235 nan 4.420 nan 0.000 0.272 35 P C -2.317 174.992 177.300 0.014 0.000 1.223 35 P CA -1.529 61.630 63.100 0.098 0.000 0.784 35 P CB 0.512 32.318 31.700 0.176 0.000 0.923 36 P HA -0.202 nan 4.420 nan 0.000 0.217 36 P C 1.491 178.859 177.300 0.114 0.000 1.148 36 P CA 1.697 64.852 63.100 0.092 0.000 0.828 36 P CB -0.567 31.205 31.700 0.119 0.000 0.783 37 H N -2.241 116.896 119.070 0.112 0.000 2.495 37 H HA 0.070 4.596 4.556 -0.049 0.000 0.287 37 H C 1.190 176.673 175.328 0.259 0.000 1.033 37 H CA 0.989 57.136 56.048 0.164 0.000 1.307 37 H CB -1.181 28.655 29.762 0.124 0.000 1.401 37 H HN 0.145 nan 8.280 nan 0.000 0.555 38 C N 0.471 119.619 119.300 -0.254 0.000 2.791 38 C HA 0.162 4.594 4.460 -0.046 0.000 0.288 38 C C 2.699 177.641 174.990 -0.080 0.000 1.271 38 C CA -0.163 58.803 59.018 -0.086 0.000 1.726 38 C CB -0.077 27.356 27.740 -0.511 0.000 2.145 38 C HN 0.496 nan 8.230 nan 0.000 0.572 39 K N 1.595 121.918 120.400 -0.127 0.000 2.113 39 K HA -0.161 4.131 4.320 -0.046 0.000 0.208 39 K C -0.915 175.568 176.600 -0.195 0.000 1.047 39 K CA 1.661 57.870 56.287 -0.129 0.000 0.928 39 K CB -0.678 31.782 32.500 -0.068 0.000 0.716 39 K HN 0.360 nan 8.250 nan 0.000 0.446 40 P HA -0.118 nan 4.420 nan 0.000 0.225 40 P C 0.078 177.008 177.300 -0.618 0.000 1.148 40 P CA 1.202 63.942 63.100 -0.600 0.000 0.779 40 P CB 0.098 31.158 31.700 -1.067 0.000 0.780 41 Y N -2.560 117.763 120.300 0.038 0.000 2.426 41 Y HA 0.227 4.749 4.550 -0.048 0.000 0.249 41 Y C 0.830 176.641 175.900 -0.148 0.000 1.103 41 Y CA -0.665 57.451 58.100 0.026 0.000 1.256 41 Y CB 0.558 39.173 38.460 0.258 0.000 1.208 41 Y HN -0.223 nan 8.280 nan 0.000 0.519 42 I N 1.116 121.622 120.570 -0.107 0.000 2.321 42 I HA 0.158 4.300 4.170 -0.046 0.000 0.291 42 I C 0.021 176.071 176.117 -0.111 0.000 0.998 42 I CA -0.117 61.065 61.300 -0.196 0.000 1.227 42 I CB 1.463 39.236 38.000 -0.378 0.000 1.368 42 I HN 0.163 nan 8.210 nan 0.000 0.466 43 D N 4.297 124.636 120.400 -0.103 0.000 2.602 43 D HA 0.154 4.767 4.640 -0.046 0.000 0.284 43 D C 0.131 176.389 176.300 -0.070 0.000 1.065 43 D CA 0.887 54.843 54.000 -0.074 0.000 0.923 43 D CB 0.897 41.636 40.800 -0.101 0.000 1.373 43 D HN 0.366 nan 8.370 nan 0.000 0.492 44 K N 0.831 121.144 120.400 -0.146 0.000 2.323 44 K HA 0.417 4.709 4.320 -0.046 0.000 0.259 44 K C -0.817 175.752 176.600 -0.051 0.000 0.947 44 K CA -0.707 55.473 56.287 -0.178 0.000 0.819 44 K CB 2.688 34.841 32.500 -0.578 0.000 1.109 44 K HN -0.032 nan 8.250 nan 0.000 0.429 45 I N 4.999 125.618 120.570 0.083 0.000 2.328 45 I HA 0.061 4.203 4.170 -0.046 0.000 0.287 45 I C 0.880 177.066 176.117 0.114 0.000 1.012 45 I CA -0.334 60.974 61.300 0.014 0.000 1.195 45 I CB 1.252 39.117 38.000 -0.224 0.000 1.350 45 I HN 0.634 nan 8.210 nan 0.000 0.464 46 L N 8.289 129.524 121.223 0.020 0.000 2.095 46 L HA 0.172 4.484 4.340 -0.046 0.000 0.204 46 L C 0.388 177.251 176.870 -0.012 0.000 1.080 46 L CA 1.878 56.731 54.840 0.022 0.000 0.759 46 L CB 0.207 42.214 42.059 -0.086 0.000 0.914 46 L HN 0.451 nan 8.230 nan 0.000 0.439 47 L N 0.663 121.816 121.223 -0.116 0.000 2.457 47 L HA 0.420 4.732 4.340 -0.046 0.000 0.266 47 L C -2.370 174.404 176.870 -0.161 0.000 0.979 47 L CA -1.912 52.809 54.840 -0.198 0.000 0.857 47 L CB 1.410 43.193 42.059 -0.460 0.000 1.213 47 L HN -0.137 nan 8.230 nan 0.000 0.418 48 P HA -0.012 nan 4.420 nan 0.000 0.266 48 P C 0.920 178.253 177.300 0.055 0.000 1.193 48 P CA 0.229 63.248 63.100 -0.135 0.000 0.770 48 P CB 0.959 32.587 31.700 -0.120 0.000 0.836 49 G N 2.430 111.368 108.800 0.229 0.000 2.422 49 G HA2 -0.223 3.709 3.960 -0.046 0.000 0.218 49 G HA3 -0.223 3.709 3.960 -0.046 0.000 0.218 49 G C 1.699 176.628 174.900 0.049 0.000 1.146 49 G CA 0.921 46.003 45.100 -0.029 0.000 0.769 49 G HN 0.632 nan 8.290 nan 0.000 0.547 50 G N 0.636 109.499 108.800 0.104 0.000 2.422 50 G HA2 -0.081 3.851 3.960 -0.046 0.000 0.218 50 G HA3 -0.081 3.851 3.960 -0.046 0.000 0.218 50 G C 1.711 176.678 174.900 0.112 0.000 1.140 50 G CA 0.942 46.103 45.100 0.101 0.000 0.775 50 G HN 0.426 nan 8.290 nan 0.000 0.545 51 L N 0.810 122.098 121.223 0.109 0.000 2.093 51 L HA 0.070 4.383 4.340 -0.046 0.000 0.208 51 L C 2.802 179.834 176.870 0.270 0.000 1.085 51 L CA 1.235 56.172 54.840 0.161 0.000 0.755 51 L CB -0.386 41.754 42.059 0.135 0.000 0.904 51 L HN 0.054 nan 8.230 nan 0.000 0.435 52 V N -0.108 119.937 119.914 0.218 0.000 2.295 52 V HA -0.323 3.770 4.120 -0.046 0.000 0.246 52 V C 2.604 178.843 176.094 0.242 0.000 1.049 52 V CA 2.232 64.706 62.300 0.289 0.000 1.024 52 V CB -0.624 31.279 31.823 0.133 0.000 0.648 52 V HN 0.466 nan 8.190 nan 0.000 0.447 53 K N -0.377 120.136 120.400 0.189 0.000 2.057 53 K HA -0.162 4.130 4.320 -0.046 0.000 0.206 53 K C 1.932 178.644 176.600 0.187 0.000 1.050 53 K CA 1.603 58.027 56.287 0.229 0.000 0.935 53 K CB -0.300 32.322 32.500 0.203 0.000 0.715 53 K HN 0.436 nan 8.250 nan 0.000 0.439 54 D N 0.391 120.873 120.400 0.136 0.000 2.123 54 D HA -0.161 4.451 4.640 -0.046 0.000 0.196 54 D C 1.956 178.254 176.300 -0.002 0.000 0.992 54 D CA 1.155 55.192 54.000 0.062 0.000 0.833 54 D CB -0.053 40.792 40.800 0.075 0.000 0.954 54 D HN 0.003 nan 8.370 nan 0.000 0.455 55 R N 0.572 121.102 120.500 0.049 0.000 2.115 55 R HA -0.025 4.287 4.340 -0.046 0.000 0.226 55 R C 2.027 178.280 176.300 -0.078 0.000 1.100 55 R CA 0.605 56.664 56.100 -0.069 0.000 0.980 55 R CB -0.523 29.649 30.300 -0.213 0.000 0.875 55 R HN 0.013 nan 8.270 nan 0.000 0.445 56 V N 0.854 120.778 119.914 0.018 0.000 2.515 56 V HA -0.182 3.911 4.120 -0.046 0.000 0.250 56 V C 2.236 178.203 176.094 -0.212 0.000 1.058 56 V CA 2.045 64.394 62.300 0.081 0.000 1.064 56 V CB -0.497 31.510 31.823 0.306 0.000 0.675 56 V HN 0.497 nan 8.190 nan 0.000 0.461 57 E N 0.635 120.505 120.200 -0.551 0.000 2.058 57 E HA -0.339 3.984 4.350 -0.046 0.000 0.194 57 E C 2.206 178.566 176.600 -0.401 0.000 0.997 57 E CA 1.868 57.660 56.400 -1.013 0.000 0.801 57 E CB -0.061 29.153 29.700 -0.810 0.000 0.746 57 E HN 0.462 nan 8.360 nan 0.000 0.450 58 K N 0.718 120.993 120.400 -0.208 0.000 2.057 58 K HA -0.091 4.202 4.320 -0.046 0.000 0.206 58 K C 2.107 178.713 176.600 0.009 0.000 1.050 58 K CA 1.215 57.460 56.287 -0.070 0.000 0.935 58 K CB -0.381 32.084 32.500 -0.057 0.000 0.715 58 K HN 0.213 nan 8.250 nan 0.000 0.439 59 L N 0.001 121.219 121.223 -0.008 0.000 2.083 59 L HA -0.120 4.192 4.340 -0.046 0.000 0.209 59 L C 2.450 179.306 176.870 -0.025 0.000 1.083 59 L CA 1.267 56.139 54.840 0.054 0.000 0.752 59 L CB -0.661 41.475 42.059 0.129 0.000 0.899 59 L HN 0.282 nan 8.230 nan 0.000 0.433 60 A N -0.878 121.908 122.820 -0.058 0.000 1.930 60 A HA -0.265 4.027 4.320 -0.046 0.000 0.217 60 A C 2.165 179.745 177.584 -0.006 0.000 1.175 60 A CA 1.251 53.247 52.037 -0.068 0.000 0.627 60 A CB -0.763 18.213 19.000 -0.039 0.000 0.815 60 A HN 0.441 nan 8.150 nan 0.000 0.443 61 Y N 1.211 121.456 120.300 -0.090 0.000 2.181 61 Y HA -0.206 4.315 4.550 -0.050 0.000 0.288 61 Y C 1.834 177.760 175.900 0.044 0.000 1.146 61 Y CA 1.955 60.037 58.100 -0.030 0.000 1.164 61 Y CB -0.109 38.312 38.460 -0.065 0.000 0.982 61 Y HN 0.358 nan 8.280 nan 0.000 0.515 62 D N 0.127 120.575 120.400 0.080 0.000 2.117 62 D HA -0.199 4.414 4.640 -0.046 0.000 0.197 62 D C 2.294 178.577 176.300 -0.029 0.000 0.987 62 D CA 1.824 55.877 54.000 0.088 0.000 0.829 62 D CB -0.346 40.608 40.800 0.258 0.000 0.961 62 D HN 0.437 nan 8.370 nan 0.000 0.460 63 I N 0.180 120.597 120.570 -0.254 0.000 2.252 63 I HA -0.263 3.879 4.170 -0.046 0.000 0.245 63 I C 2.390 178.493 176.117 -0.024 0.000 1.102 63 I CA 0.939 62.019 61.300 -0.367 0.000 1.385 63 I CB -0.252 37.439 38.000 -0.514 0.000 1.064 63 I HN 0.053 nan 8.210 nan 0.000 0.414 64 H N 1.184 120.172 119.070 -0.136 0.000 2.319 64 H HA -0.221 4.310 4.556 -0.042 0.000 0.297 64 H C 2.353 177.627 175.328 -0.090 0.000 1.097 64 H CA 1.996 57.986 56.048 -0.096 0.000 1.285 64 H CB 0.010 29.651 29.762 -0.201 0.000 1.368 64 H HN 0.023 nan 8.280 nan 0.000 0.495 65 R N -0.591 119.768 120.500 -0.235 0.000 2.070 65 R HA -0.081 4.232 4.340 -0.046 0.000 0.233 65 R C 2.567 178.786 176.300 -0.135 0.000 1.137 65 R CA 2.050 58.004 56.100 -0.243 0.000 0.945 65 R CB -0.554 29.634 30.300 -0.187 0.000 0.845 65 R HN 0.370 nan 8.270 nan 0.000 0.430 66 T N -0.593 113.895 114.554 -0.110 0.000 2.720 66 T HA -0.164 4.158 4.350 -0.046 0.000 0.268 66 T C 0.845 175.328 174.700 -0.361 0.000 1.037 66 T CA 1.511 63.477 62.100 -0.223 0.000 1.144 66 T CB -0.241 68.493 68.868 -0.223 0.000 0.864 66 T HN 0.296 nan 8.240 nan 0.000 0.444 67 Y N -0.125 120.137 120.300 -0.063 0.000 2.524 67 Y HA 0.388 4.910 4.550 -0.047 0.000 0.266 67 Y C 0.393 176.238 175.900 -0.092 0.000 1.180 67 Y CA -1.551 56.494 58.100 -0.093 0.000 1.244 67 Y CB -0.292 38.121 38.460 -0.077 0.000 1.125 67 Y HN 0.093 nan 8.280 nan 0.000 0.524 68 F N 1.729 121.582 119.950 -0.162 0.000 2.604 68 F HA 0.272 4.771 4.527 -0.047 0.000 0.393 68 F C 1.350 177.089 175.800 -0.102 0.000 1.043 68 F CA 1.082 58.949 58.000 -0.221 0.000 1.227 68 F CB 0.274 39.098 39.000 -0.294 0.000 1.016 68 F HN 0.383 nan 8.300 nan 0.000 0.556 69 G N 3.541 111.810 108.800 -0.884 0.000 2.212 69 G HA2 -0.237 3.696 3.960 -0.046 0.000 0.266 69 G HA3 -0.237 3.696 3.960 -0.046 0.000 0.266 69 G C 0.151 174.903 174.900 -0.246 0.000 0.978 69 G CA 0.323 45.021 45.100 -0.669 0.000 0.632 69 G HN 0.634 nan 8.290 nan 0.000 0.537 70 E N 0.423 120.556 120.200 -0.112 0.000 2.222 70 E HA 0.439 4.761 4.350 -0.046 0.000 0.267 70 E C -0.023 176.643 176.600 0.110 0.000 0.963 70 E CA -0.744 55.681 56.400 0.041 0.000 0.837 70 E CB 1.392 31.110 29.700 0.031 0.000 1.183 70 E HN 0.480 nan 8.360 nan 0.000 0.403 71 E N 1.904 122.240 120.200 0.227 0.000 2.180 71 E HA 0.194 4.517 4.350 -0.046 0.000 0.283 71 E C -1.076 175.688 176.600 0.273 0.000 1.061 71 E CA -0.471 56.083 56.400 0.256 0.000 0.861 71 E CB 0.411 30.300 29.700 0.316 0.000 1.056 71 E HN 0.119 nan 8.360 nan 0.000 0.407 72 L N 6.523 127.806 121.223 0.101 0.000 2.319 72 L HA 0.294 4.606 4.340 -0.046 0.000 0.281 72 L C -1.380 175.490 176.870 -0.000 0.000 1.005 72 L CA -0.541 54.293 54.840 -0.010 0.000 0.828 72 L CB 1.307 43.219 42.059 -0.245 0.000 1.227 72 L HN 0.582 nan 8.230 nan 0.000 0.415 73 H N 6.906 126.123 119.070 0.245 0.000 2.640 73 H HA 0.427 4.956 4.556 -0.045 0.000 0.297 73 H C -0.669 174.819 175.328 0.268 0.000 1.073 73 H CA -0.254 56.042 56.048 0.414 0.000 1.305 73 H CB 1.250 31.292 29.762 0.465 0.000 1.404 73 H HN 0.554 nan 8.280 nan 0.000 0.459 74 I N 5.354 126.139 120.570 0.357 0.000 2.354 74 I HA 0.255 4.398 4.170 -0.046 0.000 0.292 74 I C 0.224 176.505 176.117 0.274 0.000 0.989 74 I CA -0.549 60.872 61.300 0.202 0.000 1.188 74 I CB 1.654 39.673 38.000 0.033 0.000 1.342 74 I HN 0.331 nan 8.210 nan 0.000 0.457 75 I N 5.756 126.398 120.570 0.120 0.000 2.354 75 I HA 0.239 4.381 4.170 -0.046 0.000 0.292 75 I C -0.141 175.867 176.117 -0.182 0.000 0.989 75 I CA -0.487 60.800 61.300 -0.022 0.000 1.188 75 I CB 1.665 39.623 38.000 -0.071 0.000 1.342 75 I HN 0.599 nan 8.210 nan 0.000 0.457 76 C N 8.170 127.121 119.300 -0.582 0.000 2.285 76 C HA 0.499 4.931 4.460 -0.046 0.000 0.335 76 C C 0.330 175.115 174.990 -0.340 0.000 1.267 76 C CA -0.625 57.941 59.018 -0.753 0.000 1.762 76 C CB -0.842 25.845 27.740 -1.755 0.000 2.365 76 C HN 0.660 nan 8.230 nan 0.000 0.527 77 I N 8.061 128.507 120.570 -0.206 0.000 2.294 77 I HA 0.177 4.320 4.170 -0.046 0.000 0.295 77 I C 0.339 176.401 176.117 -0.092 0.000 1.098 77 I CA 0.245 61.448 61.300 -0.162 0.000 1.277 77 I CB 0.194 38.102 38.000 -0.152 0.000 1.434 77 I HN 0.544 nan 8.210 nan 0.000 0.498 78 L N 6.928 128.108 121.223 -0.072 0.000 2.453 78 L HA 0.202 4.514 4.340 -0.046 0.000 0.261 78 L C 1.419 178.275 176.870 -0.024 0.000 1.179 78 L CA -0.189 54.630 54.840 -0.036 0.000 0.813 78 L CB 0.602 42.646 42.059 -0.025 0.000 1.110 78 L HN 0.566 nan 8.230 nan 0.000 0.466 79 K N 1.362 121.756 120.400 -0.009 0.000 2.314 79 K HA 0.024 4.317 4.320 -0.046 0.000 0.198 79 K C 1.866 178.462 176.600 -0.008 0.000 1.045 79 K CA 0.777 57.058 56.287 -0.011 0.000 0.988 79 K CB 0.010 32.507 32.500 -0.005 0.000 0.783 79 K HN 0.916 nan 8.250 nan 0.000 0.484 80 G N 1.258 110.060 108.800 0.003 0.000 2.442 80 G HA2 -0.221 3.712 3.960 -0.046 0.000 0.219 80 G HA3 -0.221 3.712 3.960 -0.046 0.000 0.219 80 G C 1.348 176.220 174.900 -0.047 0.000 1.141 80 G CA 0.751 45.839 45.100 -0.020 0.000 0.763 80 G HN 0.183 nan 8.290 nan 0.000 0.554 81 S N 0.231 115.937 115.700 0.011 0.000 2.607 81 S HA 0.076 4.518 4.470 -0.046 0.000 0.224 81 S C 2.131 176.794 174.600 0.105 0.000 0.969 81 S CA -0.054 58.198 58.200 0.085 0.000 0.927 81 S CB 0.030 63.280 63.200 0.083 0.000 0.772 81 S HN 0.358 nan 8.310 nan 0.000 0.533 82 R N 2.044 122.576 120.500 0.054 0.000 2.096 82 R HA -0.147 4.166 4.340 -0.046 0.000 0.240 82 R C 2.222 178.607 176.300 0.141 0.000 1.139 82 R CA 2.023 58.179 56.100 0.094 0.000 0.952 82 R CB -1.178 29.145 30.300 0.038 0.000 0.854 82 R HN 0.474 nan 8.270 nan 0.000 0.436 83 G N 0.249 109.099 108.800 0.084 0.000 2.414 83 G HA2 -0.287 3.646 3.960 -0.046 0.000 0.215 83 G HA3 -0.287 3.646 3.960 -0.046 0.000 0.215 83 G C 1.373 176.379 174.900 0.178 0.000 1.188 83 G CA 0.574 45.725 45.100 0.084 0.000 0.783 83 G HN 0.393 nan 8.290 nan 0.000 0.537 84 F N 1.191 121.152 119.950 0.017 0.000 2.102 84 F HA 0.021 4.511 4.527 -0.061 0.000 0.298 84 F C 2.177 178.029 175.800 0.087 0.000 1.105 84 F CA 0.912 58.944 58.000 0.054 0.000 1.239 84 F CB -0.902 38.132 39.000 0.056 0.000 0.991 84 F HN 0.155 nan 8.300 nan 0.000 0.474 85 F N 1.537 121.406 119.950 -0.134 0.000 2.095 85 F HA -0.243 4.258 4.527 -0.043 0.000 0.298 85 F C 2.122 177.796 175.800 -0.211 0.000 1.104 85 F CA 2.440 60.258 58.000 -0.304 0.000 1.232 85 F CB -0.948 37.940 39.000 -0.186 0.000 0.987 85 F HN 0.075 nan 8.300 nan 0.000 0.475 86 N N 0.068 118.814 118.700 0.077 0.000 2.166 86 N HA -0.197 4.515 4.740 -0.046 0.000 0.186 86 N C 1.675 177.097 175.510 -0.148 0.000 1.019 86 N CA 1.000 54.019 53.050 -0.053 0.000 0.856 86 N CB -0.213 38.310 38.487 0.060 0.000 0.993 86 N HN 0.190 nan 8.380 nan 0.000 0.426 87 L N 0.952 122.141 121.223 -0.057 0.000 1.994 87 L HA -0.094 4.218 4.340 -0.046 0.000 0.208 87 L C 2.126 178.970 176.870 -0.043 0.000 1.071 87 L CA 1.244 56.068 54.840 -0.027 0.000 0.745 87 L CB -1.080 41.080 42.059 0.167 0.000 0.892 87 L HN 0.223 nan 8.230 nan 0.000 0.431 88 L N 0.141 121.285 121.223 -0.131 0.000 1.989 88 L HA -0.213 4.099 4.340 -0.046 0.000 0.211 88 L C 2.416 179.078 176.870 -0.346 0.000 1.071 88 L CA 2.174 56.879 54.840 -0.225 0.000 0.749 88 L CB -0.720 41.021 42.059 -0.530 0.000 0.890 88 L HN 0.429 nan 8.230 nan 0.000 0.431 89 I N -3.447 116.734 120.570 -0.648 0.000 2.493 89 I HA -0.151 3.991 4.170 -0.046 0.000 0.254 89 I C 2.138 178.068 176.117 -0.312 0.000 1.160 89 I CA 1.690 62.518 61.300 -0.787 0.000 1.445 89 I CB -0.867 36.276 38.000 -1.429 0.000 1.086 89 I HN 0.272 nan 8.210 nan 0.000 0.433 90 D N 1.129 121.375 120.400 -0.256 0.000 2.104 90 D HA -0.250 4.362 4.640 -0.046 0.000 0.194 90 D C 2.074 178.269 176.300 -0.175 0.000 0.994 90 D CA 1.970 55.847 54.000 -0.204 0.000 0.830 90 D CB -0.410 40.210 40.800 -0.299 0.000 0.959 90 D HN 0.558 nan 8.370 nan 0.000 0.452 91 Y N 0.227 120.459 120.300 -0.113 0.000 2.145 91 Y HA -0.099 4.455 4.550 0.007 0.000 0.286 91 Y C 2.537 178.383 175.900 -0.091 0.000 1.145 91 Y CA 0.704 58.749 58.100 -0.091 0.000 1.148 91 Y CB -0.156 38.266 38.460 -0.064 0.000 0.981 91 Y HN -0.009 nan 8.280 nan 0.000 0.507 92 L N -0.680 120.582 121.223 0.064 0.000 2.012 92 L HA -0.304 4.008 4.340 -0.046 0.000 0.210 92 L C 2.723 179.635 176.870 0.071 0.000 1.073 92 L CA 1.229 56.105 54.840 0.061 0.000 0.748 92 L CB -0.880 41.209 42.059 0.049 0.000 0.891 92 L HN 0.247 nan 8.230 nan 0.000 0.431 93 A N -0.607 122.264 122.820 0.084 0.000 1.902 93 A HA -0.188 4.104 4.320 -0.046 0.000 0.217 93 A C 2.361 179.879 177.584 -0.110 0.000 1.181 93 A CA 2.290 54.333 52.037 0.009 0.000 0.623 93 A CB -0.874 18.145 19.000 0.031 0.000 0.818 93 A HN 0.404 nan 8.150 nan 0.000 0.443 94 T N 0.332 114.792 114.554 -0.156 0.000 2.777 94 T HA -0.074 4.248 4.350 -0.046 0.000 0.266 94 T C 1.786 176.277 174.700 -0.350 0.000 1.040 94 T CA 1.486 63.376 62.100 -0.351 0.000 1.141 94 T CB -0.409 68.279 68.868 -0.300 0.000 0.868 94 T HN 0.427 nan 8.240 nan 0.000 0.444 95 I N 1.057 121.537 120.570 -0.150 0.000 2.208 95 I HA -0.242 3.900 4.170 -0.046 0.000 0.245 95 I C 2.840 178.864 176.117 -0.154 0.000 1.097 95 I CA 1.450 62.660 61.300 -0.150 0.000 1.363 95 I CB -0.401 37.471 38.000 -0.213 0.000 1.051 95 I HN 0.287 nan 8.210 nan 0.000 0.413 96 Q N 1.509 121.265 119.800 -0.075 0.000 2.050 96 Q HA -0.283 4.029 4.340 -0.046 0.000 0.202 96 Q C 2.264 178.276 176.000 0.020 0.000 0.980 96 Q CA 1.903 57.737 55.803 0.051 0.000 0.840 96 Q CB -0.080 28.712 28.738 0.090 0.000 0.898 96 Q HN 0.352 nan 8.270 nan 0.000 0.424 97 K N -0.618 119.737 120.400 -0.075 0.000 2.103 97 K HA -0.180 4.112 4.320 -0.046 0.000 0.207 97 K C 1.227 177.882 176.600 0.092 0.000 1.048 97 K CA 1.551 57.801 56.287 -0.063 0.000 0.930 97 K CB -0.139 32.230 32.500 -0.218 0.000 0.716 97 K HN 0.447 nan 8.250 nan 0.000 0.444 98 Y N -0.164 120.139 120.300 0.006 0.000 2.457 98 Y HA 0.094 4.614 4.550 -0.050 0.000 0.263 98 Y C 2.198 178.102 175.900 0.006 0.000 1.164 98 Y CA -0.704 57.399 58.100 0.004 0.000 1.274 98 Y CB 0.607 39.066 38.460 -0.001 0.000 1.097 98 Y HN 0.096 nan 8.280 nan 0.000 0.523 99 S N 0.097 115.887 115.700 0.151 0.000 2.365 99 S HA -0.205 4.237 4.470 -0.046 0.000 0.225 99 S C 2.231 176.886 174.600 0.091 0.000 1.039 99 S CA 1.664 59.924 58.200 0.100 0.000 1.033 99 S CB -0.780 62.489 63.200 0.114 0.000 0.887 99 S HN 0.842 nan 8.310 nan 0.000 0.447 100 G N 0.216 109.076 108.800 0.100 0.000 2.328 100 G HA2 -0.344 3.588 3.960 -0.046 0.000 0.256 100 G HA3 -0.344 3.588 3.960 -0.046 0.000 0.256 100 G C 0.519 175.465 174.900 0.077 0.000 1.014 100 G CA 0.716 45.862 45.100 0.077 0.000 0.620 100 G HN 0.944 nan 8.290 nan 0.000 0.530 101 R N 0.667 121.215 120.500 0.081 0.000 3.235 101 R HA 0.751 5.063 4.340 -0.046 0.000 0.232 101 R C 0.384 176.798 176.300 0.190 0.000 1.475 101 R CA 1.607 57.761 56.100 0.089 0.000 1.405 101 R CB -1.127 29.171 30.300 -0.004 0.000 1.266 101 R HN 1.852 nan 8.270 nan 0.000 0.650 102 E N 0.186 120.488 120.200 0.169 0.000 2.413 102 E HA 0.411 4.733 4.350 -0.046 0.000 0.263 102 E C 0.050 176.753 176.600 0.172 0.000 1.015 102 E CA 0.455 56.950 56.400 0.157 0.000 0.916 102 E CB 0.903 30.660 29.700 0.095 0.000 0.947 102 E HN 1.038 nan 8.360 nan 0.000 0.440 103 S N -0.110 115.662 115.700 0.120 0.000 2.540 103 S HA 0.448 4.890 4.470 -0.046 0.000 0.275 103 S C 0.689 175.289 174.600 -0.000 0.000 1.123 103 S CA 0.131 58.350 58.200 0.032 0.000 0.907 103 S CB 1.561 64.763 63.200 0.003 0.000 1.081 103 S HN 1.123 nan 8.310 nan 0.000 0.476 104 S N 2.408 118.092 115.700 -0.025 0.000 2.548 104 S HA 0.154 4.596 4.470 -0.046 0.000 0.215 104 S C 0.752 175.333 174.600 -0.030 0.000 0.976 104 S CA 0.379 58.567 58.200 -0.020 0.000 0.908 104 S CB -0.602 62.591 63.200 -0.011 0.000 0.781 104 S HN 1.223 nan 8.310 nan 0.000 0.519 105 V N -0.235 119.649 119.914 -0.049 0.000 2.607 105 V HA 0.614 4.707 4.120 -0.046 0.000 0.289 105 V C -2.810 173.209 176.094 -0.124 0.000 1.053 105 V CA -2.478 59.794 62.300 -0.046 0.000 0.996 105 V CB 0.352 32.159 31.823 -0.027 0.000 0.995 105 V HN -0.010 nan 8.190 nan 0.000 0.476 106 P HA 0.222 nan 4.420 nan 0.000 0.271 106 P C -2.091 174.957 177.300 -0.420 0.000 1.238 106 P CA -1.148 61.692 63.100 -0.433 0.000 0.794 106 P CB -0.110 31.108 31.700 -0.803 0.000 0.959 107 P HA 0.010 nan 4.420 nan 0.000 0.225 107 P C -0.188 177.026 177.300 -0.143 0.000 1.156 107 P CA 1.264 64.237 63.100 -0.212 0.000 0.787 107 P CB -0.105 31.537 31.700 -0.098 0.000 0.802 108 F N -3.503 116.190 119.950 -0.429 0.000 2.900 108 F HA 0.584 5.083 4.527 -0.046 0.000 0.321 108 F C -1.911 173.436 175.800 -0.755 0.000 1.160 108 F CA -1.875 55.857 58.000 -0.447 0.000 0.890 108 F CB 0.118 38.930 39.000 -0.314 0.000 1.334 108 F HN -0.401 nan 8.300 nan 0.000 0.459 109 F N 1.326 121.275 119.950 -0.002 0.000 2.507 109 F HA 0.429 4.931 4.527 -0.042 0.000 0.328 109 F C -0.100 175.747 175.800 0.078 0.000 1.136 109 F CA -0.709 57.251 58.000 -0.066 0.000 0.930 109 F CB 1.967 40.807 39.000 -0.266 0.000 1.166 109 F HN 0.649 nan 8.300 nan 0.000 0.436 110 E N 3.657 123.998 120.200 0.235 0.000 2.313 110 E HA 0.443 4.766 4.350 -0.046 0.000 0.272 110 E C -1.172 175.213 176.600 -0.359 0.000 1.038 110 E CA -0.565 55.901 56.400 0.110 0.000 0.863 110 E CB 1.466 31.334 29.700 0.280 0.000 1.060 110 E HN 0.596 nan 8.360 nan 0.000 0.402 111 H N 1.087 120.109 119.070 -0.079 0.000 3.012 111 H HA 0.293 4.822 4.556 -0.045 0.000 0.367 111 H C -1.375 173.610 175.328 -0.572 0.000 1.211 111 H CA -0.663 55.329 56.048 -0.093 0.000 1.139 111 H CB 1.404 31.341 29.762 0.291 0.000 1.838 111 H HN 0.553 nan 8.280 nan 0.000 0.550 112 Y N 0.346 120.741 120.300 0.159 0.000 2.425 112 Y HA 0.431 4.950 4.550 -0.051 0.000 0.344 112 Y C 0.143 176.048 175.900 0.008 0.000 0.969 112 Y CA -0.912 57.172 58.100 -0.027 0.000 1.052 112 Y CB 2.350 40.769 38.460 -0.069 0.000 1.215 112 Y HN 0.416 nan 8.280 nan 0.000 0.451 113 V N -1.306 118.633 119.914 0.041 0.000 3.040 113 V HA 1.087 5.179 4.120 -0.046 0.000 0.312 113 V C -0.715 175.337 176.094 -0.070 0.000 1.115 113 V CA -0.884 61.400 62.300 -0.027 0.000 0.998 113 V CB 1.293 33.013 31.823 -0.172 0.000 1.042 113 V HN 0.972 nan 8.190 nan 0.000 0.433 114 R N 1.746 122.209 120.500 -0.061 0.000 2.930 114 R HA 0.967 5.279 4.340 -0.046 0.000 0.257 114 R C -0.853 175.415 176.300 -0.053 0.000 1.107 114 R CA -0.528 55.543 56.100 -0.048 0.000 0.999 114 R CB 0.851 31.142 30.300 -0.014 0.000 1.209 114 R HN 0.990 nan 8.270 nan 0.000 0.486 115 L N 0.747 121.956 121.223 -0.023 0.000 2.400 115 L HA 0.737 5.049 4.340 -0.046 0.000 0.264 115 L C 1.549 178.433 176.870 0.023 0.000 1.061 115 L CA -0.726 54.116 54.840 0.003 0.000 0.799 115 L CB 1.053 43.127 42.059 0.025 0.000 1.240 115 L HN 1.067 nan 8.230 nan 0.000 0.461 133 D N 1.581 122.028 120.400 0.078 0.000 2.402 133 D HA 0.172 4.785 4.640 -0.046 0.000 0.235 133 D C 0.975 177.293 176.300 0.029 0.000 1.226 133 D CA 0.225 54.243 54.000 0.031 0.000 0.918 133 D CB 0.006 40.797 40.800 -0.016 0.000 1.043 133 D HN 0.264 nan 8.370 nan 0.000 0.506 134 L N 2.527 123.801 121.223 0.086 0.000 2.552 134 L HA -0.057 4.255 4.340 -0.046 0.000 0.227 134 L C 2.342 179.214 176.870 0.004 0.000 1.146 134 L CA 0.410 55.358 54.840 0.180 0.000 0.858 134 L CB -0.411 41.749 42.059 0.170 0.000 0.969 134 L HN 0.374 nan 8.230 nan 0.000 0.451 135 S N 1.105 116.754 115.700 -0.085 0.000 2.419 135 S HA -0.211 4.232 4.470 -0.046 0.000 0.235 135 S C 1.918 176.383 174.600 -0.226 0.000 1.019 135 S CA 1.181 59.308 58.200 -0.121 0.000 0.982 135 S CB -0.753 62.390 63.200 -0.095 0.000 0.789 135 S HN 0.643 nan 8.310 nan 0.000 0.490 136 I N -2.402 117.923 120.570 -0.408 0.000 2.700 136 I HA 0.038 4.180 4.170 -0.046 0.000 0.261 136 I C 1.461 177.167 176.117 -0.685 0.000 1.219 136 I CA 1.129 62.094 61.300 -0.557 0.000 1.463 136 I CB -0.720 36.874 38.000 -0.677 0.000 1.092 136 I HN 0.169 nan 8.210 nan 0.000 0.452 137 F N 1.554 121.357 119.950 -0.246 0.000 2.797 137 F HA 0.239 4.738 4.527 -0.047 0.000 0.302 137 F C 1.540 177.215 175.800 -0.209 0.000 1.130 137 F CA -0.426 57.412 58.000 -0.270 0.000 1.387 137 F CB -0.181 38.684 39.000 -0.225 0.000 1.107 137 F HN -0.028 nan 8.300 nan 0.000 0.577 138 R N 1.696 122.152 120.500 -0.074 0.000 2.522 138 R HA -0.091 4.222 4.340 -0.046 0.000 0.284 138 R C 0.383 176.627 176.300 -0.093 0.000 1.032 138 R CA 0.501 56.557 56.100 -0.073 0.000 1.049 138 R CB -0.028 30.222 30.300 -0.082 0.000 0.956 138 R HN 0.213 nan 8.270 nan 0.000 0.422 139 D N 1.490 121.841 120.400 -0.082 0.000 2.911 139 D HA -0.161 4.451 4.640 -0.046 0.000 0.227 139 D C -1.116 175.104 176.300 -0.134 0.000 1.164 139 D CA 1.301 55.241 54.000 -0.100 0.000 0.782 139 D CB -0.187 40.560 40.800 -0.089 0.000 1.094 139 D HN 0.378 nan 8.370 nan 0.000 0.425 140 K N 0.227 120.561 120.400 -0.109 0.000 2.208 140 K HA 0.363 4.655 4.320 -0.046 0.000 0.247 140 K C -0.060 176.523 176.600 -0.028 0.000 0.953 140 K CA -0.630 55.608 56.287 -0.082 0.000 0.837 140 K CB 0.922 33.362 32.500 -0.101 0.000 1.131 140 K HN 0.214 nan 8.250 nan 0.000 0.431 141 H N 1.040 120.233 119.070 0.205 0.000 2.800 141 H HA 0.192 4.720 4.556 -0.046 0.000 0.291 141 H C -0.318 175.124 175.328 0.190 0.000 1.076 141 H CA -0.168 56.014 56.048 0.223 0.000 1.452 141 H CB 0.376 30.314 29.762 0.294 0.000 1.461 141 H HN 0.045 nan 8.280 nan 0.000 0.488 142 V N 5.633 125.693 119.914 0.242 0.000 2.513 142 V HA 0.156 4.248 4.120 -0.046 0.000 0.299 142 V C -0.141 176.029 176.094 0.127 0.000 1.035 142 V CA -0.844 61.526 62.300 0.117 0.000 0.889 142 V CB 2.227 34.015 31.823 -0.059 0.000 0.988 142 V HN 0.411 nan 8.190 nan 0.000 0.440 143 L N 6.500 127.762 121.223 0.064 0.000 2.325 143 L HA 0.644 4.957 4.340 -0.046 0.000 0.281 143 L C -0.582 176.353 176.870 0.109 0.000 1.004 143 L CA 0.101 55.009 54.840 0.114 0.000 0.823 143 L CB 1.245 43.304 42.059 -0.000 0.000 1.236 143 L HN 0.540 nan 8.230 nan 0.000 0.415 144 I N 5.736 126.409 120.570 0.171 0.000 2.331 144 I HA 0.357 4.500 4.170 -0.046 0.000 0.292 144 I C -0.518 175.697 176.117 0.164 0.000 0.998 144 I CA -0.759 60.641 61.300 0.167 0.000 1.267 144 I CB 1.563 39.728 38.000 0.275 0.000 1.386 144 I HN 0.265 nan 8.210 nan 0.000 0.476 145 V N 5.766 125.745 119.914 0.109 0.000 2.370 145 V HA 0.360 4.453 4.120 -0.046 0.000 0.283 145 V C -0.167 176.017 176.094 0.149 0.000 1.023 145 V CA -0.423 61.951 62.300 0.123 0.000 0.857 145 V CB 1.537 33.398 31.823 0.065 0.000 0.985 145 V HN 0.745 nan 8.190 nan 0.000 0.443 146 E N 2.835 123.193 120.200 0.263 0.000 2.288 146 E HA 0.383 4.705 4.350 -0.046 0.000 0.268 146 E C 0.319 177.102 176.600 0.306 0.000 0.885 146 E CA -0.570 55.964 56.400 0.223 0.000 0.767 146 E CB 1.832 31.639 29.700 0.178 0.000 1.220 146 E HN 0.637 nan 8.360 nan 0.000 0.427 147 D N 3.920 124.447 120.400 0.213 0.000 2.103 147 D HA -0.017 4.595 4.640 -0.046 0.000 0.199 147 D C 0.744 177.204 176.300 0.267 0.000 0.978 147 D CA 0.823 54.933 54.000 0.184 0.000 0.829 147 D CB 0.286 41.102 40.800 0.027 0.000 0.981 147 D HN 0.392 nan 8.370 nan 0.000 0.464 148 I N -0.482 120.224 120.570 0.226 0.000 2.841 148 I HA 0.310 4.452 4.170 -0.046 0.000 0.298 148 I C -1.824 174.332 176.117 0.065 0.000 1.304 148 I CA -1.038 60.335 61.300 0.122 0.000 1.019 148 I CB 2.523 40.533 38.000 0.017 0.000 1.282 148 I HN -0.269 nan 8.210 nan 0.000 0.432 149 V N 7.049 126.984 119.914 0.036 0.000 2.370 149 V HA 0.315 4.407 4.120 -0.046 0.000 0.283 149 V C -0.110 175.991 176.094 0.011 0.000 1.023 149 V CA -0.083 62.241 62.300 0.040 0.000 0.857 149 V CB 1.197 33.044 31.823 0.039 0.000 0.985 149 V HN 0.826 nan 8.190 nan 0.000 0.443 150 D N 3.117 123.536 120.400 0.031 0.000 3.013 150 D HA -0.024 4.588 4.640 -0.046 0.000 0.256 150 D C 2.004 178.343 176.300 0.065 0.000 1.573 150 D CA 1.447 55.464 54.000 0.029 0.000 1.197 150 D CB 0.456 41.278 40.800 0.038 0.000 1.041 150 D HN 0.555 nan 8.370 nan 0.000 0.304 151 T N -2.610 112.006 114.554 0.104 0.000 3.043 151 T HA 0.274 4.596 4.350 -0.046 0.000 0.263 151 T C 1.622 176.404 174.700 0.137 0.000 1.094 151 T CA 1.341 63.512 62.100 0.119 0.000 1.127 151 T CB 0.213 69.167 68.868 0.144 0.000 0.905 151 T HN 0.445 nan 8.240 nan 0.000 0.490 152 G N 0.446 109.331 108.800 0.141 0.000 2.176 152 G HA2 -0.311 3.621 3.960 -0.046 0.000 0.253 152 G HA3 -0.311 3.621 3.960 -0.046 0.000 0.253 152 G C 0.412 175.409 174.900 0.161 0.000 0.979 152 G CA 0.309 45.481 45.100 0.121 0.000 0.641 152 G HN 0.512 nan 8.290 nan 0.000 0.530 153 F N 2.060 122.058 119.950 0.080 0.000 2.102 153 F HA -0.022 4.477 4.527 -0.047 0.000 0.298 153 F C 2.641 178.508 175.800 0.112 0.000 1.105 153 F CA 2.822 60.875 58.000 0.090 0.000 1.239 153 F CB -0.411 38.637 39.000 0.081 0.000 0.991 153 F HN 0.152 nan 8.300 nan 0.000 0.474 154 T N 1.414 116.055 114.554 0.146 0.000 2.652 154 T HA -0.197 4.125 4.350 -0.046 0.000 0.267 154 T C 2.119 176.846 174.700 0.045 0.000 1.039 154 T CA 1.940 64.082 62.100 0.070 0.000 1.153 154 T CB -0.598 68.354 68.868 0.141 0.000 0.863 154 T HN 0.249 nan 8.240 nan 0.000 0.428 155 L N 0.547 121.833 121.223 0.105 0.000 2.217 155 L HA -0.040 4.273 4.340 -0.046 0.000 0.211 155 L C 2.832 179.836 176.870 0.223 0.000 1.107 155 L CA 0.859 55.822 54.840 0.204 0.000 0.783 155 L CB -0.770 41.398 42.059 0.182 0.000 0.919 155 L HN 0.301 nan 8.230 nan 0.000 0.442 156 T N -1.005 113.597 114.554 0.079 0.000 2.701 156 T HA -0.193 4.130 4.350 -0.046 0.000 0.263 156 T C 1.842 176.520 174.700 -0.037 0.000 1.040 156 T CA 1.177 63.317 62.100 0.066 0.000 1.147 156 T CB -0.077 68.787 68.868 -0.007 0.000 0.865 156 T HN 0.257 nan 8.240 nan 0.000 0.426 157 E N 0.365 120.423 120.200 -0.236 0.000 2.072 157 E HA -0.100 4.223 4.350 -0.046 0.000 0.191 157 E C 2.006 178.565 176.600 -0.069 0.000 0.985 157 E CA 0.889 57.142 56.400 -0.244 0.000 0.801 157 E CB -0.270 29.109 29.700 -0.534 0.000 0.750 157 E HN 0.451 nan 8.360 nan 0.000 0.452 158 F N 1.019 120.894 119.950 -0.126 0.000 2.171 158 F HA -0.026 4.474 4.527 -0.045 0.000 0.300 158 F C 2.113 177.846 175.800 -0.113 0.000 1.090 158 F CA 1.813 59.764 58.000 -0.081 0.000 1.293 158 F CB -0.710 38.267 39.000 -0.039 0.000 1.013 158 F HN 0.031 nan 8.300 nan 0.000 0.486 159 G N -0.081 108.580 108.800 -0.231 0.000 2.422 159 G HA2 -0.231 3.701 3.960 -0.046 0.000 0.218 159 G HA3 -0.231 3.701 3.960 -0.046 0.000 0.218 159 G C 1.583 176.190 174.900 -0.489 0.000 1.146 159 G CA 0.799 45.564 45.100 -0.558 0.000 0.769 159 G HN 0.311 nan 8.290 nan 0.000 0.547 160 E N 0.599 120.640 120.200 -0.266 0.000 2.072 160 E HA -0.041 4.282 4.350 -0.046 0.000 0.191 160 E C 2.710 179.178 176.600 -0.220 0.000 0.985 160 E CA 0.500 56.782 56.400 -0.196 0.000 0.801 160 E CB -0.249 29.386 29.700 -0.109 0.000 0.750 160 E HN 0.418 nan 8.360 nan 0.000 0.452 161 R N 0.165 120.517 120.500 -0.248 0.000 2.092 161 R HA -0.078 4.235 4.340 -0.046 0.000 0.231 161 R C 2.402 178.524 176.300 -0.296 0.000 1.119 161 R CA 0.656 56.623 56.100 -0.220 0.000 0.970 161 R CB -0.311 29.891 30.300 -0.163 0.000 0.864 161 R HN 0.069 nan 8.270 nan 0.000 0.440 162 L N 1.558 122.479 121.223 -0.503 0.000 2.109 162 L HA -0.107 4.206 4.340 -0.046 0.000 0.207 162 L C 1.698 178.379 176.870 -0.314 0.000 1.086 162 L CA 1.772 56.328 54.840 -0.473 0.000 0.760 162 L CB -0.134 41.495 42.059 -0.716 0.000 0.910 162 L HN -0.057 nan 8.230 nan 0.000 0.437 163 K N -0.570 119.636 120.400 -0.323 0.000 2.147 163 K HA -0.087 4.205 4.320 -0.046 0.000 0.205 163 K C 2.059 178.572 176.600 -0.146 0.000 1.049 163 K CA 1.109 57.262 56.287 -0.223 0.000 0.936 163 K CB -0.346 32.032 32.500 -0.204 0.000 0.722 163 K HN 0.450 nan 8.250 nan 0.000 0.446 164 A N 1.282 124.019 122.820 -0.138 0.000 2.024 164 A HA -0.136 4.157 4.320 -0.046 0.000 0.220 164 A C 2.245 179.782 177.584 -0.077 0.000 1.164 164 A CA 1.797 53.778 52.037 -0.092 0.000 0.643 164 A CB -0.690 18.261 19.000 -0.082 0.000 0.806 164 A HN 0.250 nan 8.150 nan 0.000 0.451 165 V N -3.437 116.427 119.914 -0.082 0.000 3.306 165 V HA 0.452 4.545 4.120 -0.046 0.000 0.264 165 V C 1.206 177.265 176.094 -0.059 0.000 1.149 165 V CA 0.749 63.013 62.300 -0.060 0.000 1.143 165 V CB -1.136 30.663 31.823 -0.040 0.000 0.767 165 V HN 1.701 nan 8.190 nan 0.000 0.476 166 G N 1.275 110.034 108.800 -0.068 0.000 2.401 166 G HA2 -0.149 3.784 3.960 -0.046 0.000 0.283 166 G HA3 -0.149 3.784 3.960 -0.046 0.000 0.283 166 G C -1.659 173.208 174.900 -0.056 0.000 1.117 166 G CA -0.135 44.929 45.100 -0.059 0.000 1.051 166 G HN 0.667 nan 8.290 nan 0.000 0.510 167 P HA 0.168 nan 4.420 nan 0.000 0.272 167 P C 0.918 178.192 177.300 -0.043 0.000 1.230 167 P CA -0.254 62.820 63.100 -0.044 0.000 0.788 167 P CB 1.148 32.819 31.700 -0.049 0.000 0.949 168 K N 1.046 121.405 120.400 -0.068 0.000 2.097 168 K HA -0.034 4.258 4.320 -0.046 0.000 0.205 168 K C 0.589 177.208 176.600 0.032 0.000 1.050 168 K CA 1.164 57.404 56.287 -0.078 0.000 0.938 168 K CB 0.052 32.391 32.500 -0.269 0.000 0.718 168 K HN 0.685 nan 8.250 nan 0.000 0.442 169 S N -1.115 114.653 115.700 0.112 0.000 2.565 169 S HA 0.560 5.002 4.470 -0.046 0.000 0.269 169 S C -0.927 173.787 174.600 0.190 0.000 1.153 169 S CA -1.162 57.161 58.200 0.204 0.000 0.835 169 S CB 1.643 65.070 63.200 0.377 0.000 1.122 169 S HN 0.056 nan 8.310 nan 0.000 0.462 170 M N 1.463 121.178 119.600 0.190 0.000 2.324 170 M HA 0.570 5.022 4.480 -0.046 0.000 0.288 170 M C -0.686 175.807 176.300 0.322 0.000 1.097 170 M CA -0.357 55.064 55.300 0.201 0.000 0.928 170 M CB 2.769 35.406 32.600 0.061 0.000 1.648 170 M HN 0.767 nan 8.290 nan 0.000 0.460 171 R N 2.000 122.711 120.500 0.351 0.000 2.799 171 R HA 0.813 5.125 4.340 -0.046 0.000 0.270 171 R C -1.515 174.978 176.300 0.322 0.000 1.010 171 R CA -0.905 55.389 56.100 0.322 0.000 0.916 171 R CB 2.755 33.297 30.300 0.404 0.000 1.228 171 R HN 0.626 nan 8.270 nan 0.000 0.469 172 I N 1.022 121.726 120.570 0.223 0.000 2.465 172 I HA 0.472 4.615 4.170 -0.046 0.000 0.291 172 I C -0.535 175.769 176.117 0.311 0.000 1.014 172 I CA -0.727 60.706 61.300 0.221 0.000 1.093 172 I CB 2.157 40.190 38.000 0.055 0.000 1.267 172 I HN 0.603 nan 8.210 nan 0.000 0.431 173 A N 3.983 127.014 122.820 0.351 0.000 2.271 173 A HA 0.752 5.044 4.320 -0.046 0.000 0.317 173 A C -0.392 177.477 177.584 0.475 0.000 1.245 173 A CA -0.446 51.855 52.037 0.441 0.000 0.857 173 A CB 1.288 20.479 19.000 0.319 0.000 1.175 173 A HN 0.612 nan 8.150 nan 0.000 0.512 174 T N 2.658 117.460 114.554 0.414 0.000 2.921 174 T HA 0.387 4.709 4.350 -0.046 0.000 0.297 174 T C 0.837 175.560 174.700 0.038 0.000 1.013 174 T CA -0.542 61.734 62.100 0.294 0.000 0.990 174 T CB 0.747 69.714 68.868 0.164 0.000 1.023 174 T HN 0.553 nan 8.240 nan 0.000 0.447 175 L N 4.191 125.228 121.223 -0.310 0.000 2.017 175 L HA 0.207 4.519 4.340 -0.046 0.000 0.208 175 L C 0.253 177.097 176.870 -0.044 0.000 1.073 175 L CA 1.322 55.820 54.840 -0.570 0.000 0.745 175 L CB 0.194 41.870 42.059 -0.638 0.000 0.894 175 L HN 0.437 nan 8.230 nan 0.000 0.432 176 V N -0.392 119.548 119.914 0.044 0.000 2.823 176 V HA 0.331 4.423 4.120 -0.046 0.000 0.312 176 V C -0.922 175.182 176.094 0.018 0.000 1.072 176 V CA -0.798 61.541 62.300 0.065 0.000 0.937 176 V CB 2.036 33.845 31.823 -0.024 0.000 1.013 176 V HN 0.128 nan 8.190 nan 0.000 0.430 177 E N 2.308 122.510 120.200 0.004 0.000 2.224 177 E HA 0.426 4.748 4.350 -0.046 0.000 0.265 177 E C -1.133 175.439 176.600 -0.047 0.000 0.878 177 E CA -0.803 55.589 56.400 -0.013 0.000 0.759 177 E CB 2.461 32.161 29.700 0.000 0.000 1.164 177 E HN 0.501 nan 8.360 nan 0.000 0.414 178 K N 2.028 122.393 120.400 -0.058 0.000 2.237 178 K HA 0.276 4.568 4.320 -0.046 0.000 0.270 178 K C -0.036 176.539 176.600 -0.042 0.000 1.015 178 K CA -0.285 55.960 56.287 -0.069 0.000 0.949 178 K CB 0.889 33.349 32.500 -0.068 0.000 0.976 178 K HN 0.213 nan 8.250 nan 0.000 0.472 179 R N 2.218 122.687 120.500 -0.052 0.000 2.408 179 R HA 0.058 4.370 4.340 -0.046 0.000 0.308 179 R C 0.210 176.508 176.300 -0.003 0.000 1.210 179 R CA -0.170 55.916 56.100 -0.024 0.000 1.115 179 R CB 0.379 30.655 30.300 -0.039 0.000 1.127 179 R HN 0.678 nan 8.270 nan 0.000 0.523 180 T N -2.417 112.144 114.554 0.011 0.000 2.937 180 T HA 0.194 4.516 4.350 -0.046 0.000 0.283 180 T C 0.635 175.350 174.700 0.026 0.000 1.012 180 T CA -0.949 61.163 62.100 0.020 0.000 0.997 180 T CB 1.502 70.387 68.868 0.028 0.000 1.136 180 T HN 0.236 nan 8.240 nan 0.000 0.551 181 D N -0.442 119.975 120.400 0.027 0.000 2.363 181 D HA 0.056 4.669 4.640 -0.046 0.000 0.220 181 D C 0.966 177.283 176.300 0.029 0.000 0.994 181 D CA 0.269 54.285 54.000 0.027 0.000 0.890 181 D CB -0.230 40.584 40.800 0.025 0.000 0.906 181 D HN 0.504 nan 8.370 nan 0.000 0.530 182 R N 1.502 122.021 120.500 0.032 0.000 2.538 182 R HA 0.070 4.382 4.340 -0.046 0.000 0.282 182 R C 0.170 176.489 176.300 0.033 0.000 1.009 182 R CA 0.033 56.154 56.100 0.035 0.000 1.063 182 R CB 0.410 30.736 30.300 0.044 0.000 0.945 182 R HN 0.001 nan 8.270 nan 0.000 0.414 183 S N 3.001 118.720 115.700 0.032 0.000 2.646 183 S HA 0.111 4.553 4.470 -0.046 0.000 0.276 183 S C 0.329 174.947 174.600 0.030 0.000 1.222 183 S CA -0.384 57.833 58.200 0.028 0.000 1.014 183 S CB 1.248 64.463 63.200 0.025 0.000 0.991 183 S HN 1.001 nan 8.310 nan 0.000 0.533 184 N N 0.282 118.997 118.700 0.025 0.000 2.735 184 N HA -0.181 4.531 4.740 -0.046 0.000 0.248 184 N C -0.768 174.757 175.510 0.026 0.000 1.083 184 N CA 0.402 53.466 53.050 0.023 0.000 0.703 184 N CB -1.066 37.437 38.487 0.027 0.000 1.005 184 N HN 0.631 nan 8.380 nan 0.000 0.550 185 S N 0.650 116.365 115.700 0.025 0.000 2.562 185 S HA 0.181 4.623 4.470 -0.046 0.000 0.281 185 S C 0.549 175.156 174.600 0.011 0.000 1.333 185 S CA -0.493 57.724 58.200 0.027 0.000 1.052 185 S CB 1.083 64.299 63.200 0.026 0.000 0.884 185 S HN 0.367 nan 8.310 nan 0.000 0.506 186 L N 4.430 125.660 121.223 0.011 0.000 2.490 186 L HA 0.203 4.515 4.340 -0.046 0.000 0.274 186 L C -0.286 176.560 176.870 -0.040 0.000 1.201 186 L CA 0.382 55.206 54.840 -0.027 0.000 0.869 186 L CB 0.212 42.256 42.059 -0.024 0.000 1.123 186 L HN 0.402 nan 8.230 nan 0.000 0.484 187 K N 4.211 124.566 120.400 -0.075 0.000 2.318 187 K HA 0.527 4.819 4.320 -0.046 0.000 0.249 187 K C -0.148 176.392 176.600 -0.100 0.000 0.942 187 K CA -0.456 55.792 56.287 -0.064 0.000 0.808 187 K CB 1.876 34.344 32.500 -0.053 0.000 1.189 187 K HN 0.803 nan 8.250 nan 0.000 0.428 188 G N 0.395 109.159 108.800 -0.059 0.000 2.528 188 G HA2 0.128 4.061 3.960 -0.046 0.000 0.289 188 G HA3 0.128 4.061 3.960 -0.046 0.000 0.289 188 G C 0.090 174.934 174.900 -0.094 0.000 1.192 188 G CA -0.333 44.735 45.100 -0.054 0.000 0.921 188 G HN 0.504 nan 8.290 nan 0.000 0.512 189 D N -0.682 119.640 120.400 -0.129 0.000 2.262 189 D HA 0.024 4.636 4.640 -0.046 0.000 0.212 189 D C -0.141 175.841 176.300 -0.530 0.000 0.964 189 D CA 1.096 54.876 54.000 -0.367 0.000 0.875 189 D CB 0.401 40.909 40.800 -0.487 0.000 0.996 189 D HN 0.243 nan 8.370 nan 0.000 0.497 190 F N 1.369 121.364 119.950 0.075 0.000 2.532 190 F HA 0.313 4.815 4.527 -0.042 0.000 0.365 190 F C -0.373 175.483 175.800 0.094 0.000 1.112 190 F CA -0.799 57.251 58.000 0.084 0.000 1.082 190 F CB 1.750 40.825 39.000 0.125 0.000 1.319 190 F HN -0.408 nan 8.300 nan 0.000 0.457 191 V N 2.366 122.369 119.914 0.148 0.000 2.495 191 V HA 0.454 4.546 4.120 -0.046 0.000 0.298 191 V C 0.815 176.879 176.094 -0.049 0.000 1.031 191 V CA -0.446 61.892 62.300 0.065 0.000 0.871 191 V CB 1.426 33.263 31.823 0.024 0.000 0.988 191 V HN 0.870 nan 8.190 nan 0.000 0.432 192 G N 3.788 112.497 108.800 -0.152 0.000 2.424 192 G HA2 0.028 3.960 3.960 -0.046 0.000 0.214 192 G HA3 0.028 3.960 3.960 -0.046 0.000 0.214 192 G C 0.065 174.522 174.900 -0.738 0.000 1.202 192 G CA 0.842 45.632 45.100 -0.517 0.000 0.793 192 G HN 0.470 nan 8.290 nan 0.000 0.534 193 F N -0.694 119.232 119.950 -0.041 0.000 2.578 193 F HA 0.574 5.067 4.527 -0.057 0.000 0.311 193 F C 0.013 175.768 175.800 -0.076 0.000 1.094 193 F CA -1.146 56.826 58.000 -0.046 0.000 0.923 193 F CB 2.330 41.293 39.000 -0.062 0.000 1.230 193 F HN -0.017 nan 8.300 nan 0.000 0.450 194 S N 4.310 120.053 115.700 0.071 0.000 2.438 194 S HA 0.783 5.225 4.470 -0.046 0.000 0.293 194 S C -0.594 173.891 174.600 -0.191 0.000 1.141 194 S CA -0.458 57.696 58.200 -0.078 0.000 1.080 194 S CB -0.138 62.983 63.200 -0.132 0.000 0.978 194 S HN 0.596 nan 8.310 nan 0.000 0.479 195 I N 1.896 122.364 120.570 -0.169 0.000 3.067 195 I HA 0.685 4.828 4.170 -0.046 0.000 0.312 195 I C -0.029 175.984 176.117 -0.174 0.000 1.073 195 I CA -1.301 59.888 61.300 -0.185 0.000 1.016 195 I CB 1.601 39.506 38.000 -0.158 0.000 1.227 195 I HN 0.686 nan 8.210 nan 0.000 0.456 196 E N 1.322 121.437 120.200 -0.143 0.000 2.409 196 E HA 0.007 4.329 4.350 -0.046 0.000 0.257 196 E C -0.722 175.832 176.600 -0.077 0.000 1.150 196 E CA -0.472 55.872 56.400 -0.093 0.000 0.942 196 E CB 0.581 30.246 29.700 -0.058 0.000 0.979 196 E HN 0.643 nan 8.360 nan 0.000 0.447 197 D N 2.095 122.469 120.400 -0.044 0.000 2.455 197 D HA 0.122 4.735 4.640 -0.046 0.000 0.234 197 D C -0.927 175.365 176.300 -0.013 0.000 1.224 197 D CA -0.151 53.833 54.000 -0.027 0.000 0.999 197 D CB -0.184 40.615 40.800 -0.001 0.000 1.072 197 D HN 0.436 nan 8.370 nan 0.000 0.514 198 V N 0.621 120.515 119.914 -0.034 0.000 3.114 198 V HA 0.532 4.625 4.120 -0.046 0.000 0.308 198 V C -0.498 175.599 176.094 0.004 0.000 1.168 198 V CA -1.347 60.952 62.300 -0.003 0.000 1.015 198 V CB 1.893 33.692 31.823 -0.039 0.000 1.050 198 V HN 0.350 nan 8.190 nan 0.000 0.433 199 W N 4.499 125.735 121.300 -0.108 0.000 2.287 199 W HA 0.683 5.317 4.660 -0.043 0.000 0.313 199 W C -0.533 175.901 176.519 -0.142 0.000 1.267 199 W CA -0.355 56.927 57.345 -0.104 0.000 1.201 199 W CB 1.323 30.726 29.460 -0.095 0.000 1.196 199 W HN 0.868 nan 8.180 nan 0.000 0.536 200 I N 4.968 125.252 120.570 -0.476 0.000 2.603 200 I HA 0.735 4.877 4.170 -0.046 0.000 0.300 200 I C -0.610 175.385 176.117 -0.204 0.000 1.017 200 I CA -1.005 60.089 61.300 -0.343 0.000 1.098 200 I CB 1.638 39.328 38.000 -0.516 0.000 1.279 200 I HN 0.143 nan 8.210 nan 0.000 0.437 201 V N 1.033 120.945 119.914 -0.004 0.000 3.078 201 V HA 1.074 5.166 4.120 -0.046 0.000 0.311 201 V C -0.045 176.194 176.094 0.241 0.000 1.138 201 V CA -0.042 62.376 62.300 0.196 0.000 1.007 201 V CB 0.894 32.797 31.823 0.133 0.000 1.045 201 V HN 1.772 nan 8.190 nan 0.000 0.432 202 G N -0.003 109.011 108.800 0.356 0.000 2.650 202 G HA2 0.194 4.126 3.960 -0.046 0.000 0.686 202 G HA3 0.194 4.126 3.960 -0.046 0.000 0.686 202 G C -0.014 175.001 174.900 0.193 0.000 1.205 202 G CA -0.060 45.240 45.100 0.333 0.000 0.781 202 G HN 2.321 nan 8.290 nan 0.000 0.648 203 C N -0.267 119.050 119.300 0.029 0.000 4.350 203 C HA -0.185 4.247 4.460 -0.046 0.000 0.302 203 C C 2.281 177.192 174.990 -0.132 0.000 1.390 203 C CA 0.892 59.876 59.018 -0.056 0.000 2.016 203 C CB -2.431 25.286 27.740 -0.039 0.000 1.271 203 C HN 2.430 nan 8.230 nan 0.000 0.760 204 C N -4.781 114.481 119.300 -0.065 0.000 5.766 204 C HA -0.211 4.222 4.460 -0.046 0.000 0.260 204 C C 0.657 175.580 174.990 -0.113 0.000 1.803 204 C CA 0.978 59.932 59.018 -0.107 0.000 1.580 204 C CB -2.079 25.546 27.740 -0.191 0.000 2.585 204 C HN 0.789 nan 8.230 nan 0.000 0.541 205 Y N 3.420 123.759 120.300 0.065 0.000 2.425 205 Y HA 0.403 4.926 4.550 -0.044 0.000 0.331 205 Y C 0.859 176.856 175.900 0.161 0.000 1.157 205 Y CA 1.089 59.225 58.100 0.059 0.000 1.372 205 Y CB 0.441 38.888 38.460 -0.021 0.000 1.253 205 Y HN 0.491 nan 8.280 nan 0.000 0.536 206 D N 1.908 122.533 120.400 0.374 0.000 2.467 206 D HA 0.315 4.928 4.640 -0.046 0.000 0.245 206 D C -1.702 174.997 176.300 0.665 0.000 1.038 206 D CA -0.723 53.522 54.000 0.409 0.000 1.038 206 D CB 2.011 42.952 40.800 0.234 0.000 1.278 206 D HN 0.340 nan 8.370 nan 0.000 0.564 207 F N 0.703 120.895 119.950 0.404 0.000 2.659 207 F HA 0.288 4.786 4.527 -0.048 0.000 0.342 207 F C -0.396 175.475 175.800 0.117 0.000 1.168 207 F CA -0.839 57.364 58.000 0.339 0.000 1.003 207 F CB 0.174 39.376 39.000 0.336 0.000 1.267 207 F HN 0.322 nan 8.300 nan 0.000 0.463 208 N N 5.048 123.422 118.700 -0.542 0.000 2.725 208 N HA -0.227 4.485 4.740 -0.046 0.000 0.251 208 N C 0.128 175.505 175.510 -0.221 0.000 1.031 208 N CA 1.458 54.242 53.050 -0.443 0.000 0.720 208 N CB -0.621 37.494 38.487 -0.619 0.000 0.930 208 N HN 0.839 nan 8.380 nan 0.000 0.543 209 E N -4.555 115.582 120.200 -0.106 0.000 3.916 209 E HA -0.271 4.052 4.350 -0.046 0.000 0.331 209 E C 0.273 176.789 176.600 -0.141 0.000 0.729 209 E CA 1.280 57.633 56.400 -0.079 0.000 1.222 209 E CB -1.138 28.514 29.700 -0.080 0.000 1.633 209 E HN 0.594 nan 8.360 nan 0.000 0.437 210 M N -0.589 118.849 119.600 -0.269 0.000 2.359 210 M HA 0.443 4.896 4.480 -0.046 0.000 0.322 210 M C 0.248 176.336 176.300 -0.354 0.000 1.166 210 M CA -0.163 54.779 55.300 -0.596 0.000 1.067 210 M CB 0.201 31.960 32.600 -1.402 0.000 1.523 210 M HN 0.099 nan 8.290 nan 0.000 0.467 211 F N -0.229 119.676 119.950 -0.075 0.000 2.656 211 F HA -0.318 4.179 4.527 -0.049 0.000 0.381 211 F C 1.256 177.139 175.800 0.138 0.000 0.603 211 F CA 1.046 59.075 58.000 0.048 0.000 1.335 211 F CB -1.672 37.365 39.000 0.061 0.000 1.836 211 F HN 0.738 nan 8.300 nan 0.000 0.290 212 R N 1.171 121.795 120.500 0.206 0.000 2.105 212 R HA -0.166 4.147 4.340 -0.046 0.000 0.239 212 R C 1.747 178.138 176.300 0.152 0.000 1.135 212 R CA 1.839 58.033 56.100 0.156 0.000 0.967 212 R CB -0.530 29.816 30.300 0.075 0.000 0.861 212 R HN 0.656 nan 8.270 nan 0.000 0.442 213 D N -0.035 120.473 120.400 0.181 0.000 2.349 213 D HA -0.103 4.509 4.640 -0.046 0.000 0.224 213 D C 0.403 176.848 176.300 0.241 0.000 1.029 213 D CA -0.092 54.011 54.000 0.171 0.000 0.879 213 D CB -0.183 40.715 40.800 0.163 0.000 0.906 213 D HN -0.017 nan 8.370 nan 0.000 0.528 214 F N 2.622 122.651 119.950 0.130 0.000 2.518 214 F HA 0.082 4.592 4.527 -0.029 0.000 0.359 214 F C 1.004 176.787 175.800 -0.028 0.000 1.118 214 F CA -0.745 57.301 58.000 0.075 0.000 1.287 214 F CB 0.973 40.041 39.000 0.114 0.000 1.132 214 F HN -0.306 nan 8.300 nan 0.000 0.587 215 D N 2.430 122.385 120.400 -0.742 0.000 2.347 215 D HA -0.044 4.568 4.640 -0.046 0.000 0.215 215 D C 0.013 175.622 176.300 -1.153 0.000 0.976 215 D CA 1.104 54.599 54.000 -0.841 0.000 0.884 215 D CB -0.105 40.150 40.800 -0.908 0.000 0.915 215 D HN 0.578 nan 8.370 nan 0.000 0.526 216 H N -1.777 116.652 119.070 -1.067 0.000 2.771 216 H HA 0.462 4.995 4.556 -0.040 0.000 0.367 216 H C -0.577 174.520 175.328 -0.384 0.000 1.172 216 H CA -0.966 54.664 56.048 -0.695 0.000 1.186 216 H CB 1.966 31.235 29.762 -0.822 0.000 1.790 216 H HN -0.357 nan 8.280 nan 0.000 0.556 217 V N 1.879 121.741 119.914 -0.087 0.000 2.385 217 V HA 0.517 4.610 4.120 -0.046 0.000 0.269 217 V C 0.124 176.207 176.094 -0.020 0.000 1.043 217 V CA -0.247 62.042 62.300 -0.019 0.000 0.906 217 V CB 0.228 32.005 31.823 -0.077 0.000 0.995 217 V HN 0.856 nan 8.190 nan 0.000 0.467 218 A N 5.039 127.881 122.820 0.038 0.000 2.354 218 A HA 0.850 5.142 4.320 -0.046 0.000 0.321 218 A C -0.476 177.053 177.584 -0.093 0.000 1.125 218 A CA -0.636 51.398 52.037 -0.005 0.000 0.799 218 A CB 1.575 20.600 19.000 0.041 0.000 1.293 218 A HN 0.531 nan 8.150 nan 0.000 0.452 219 V N 1.545 121.384 119.914 -0.125 0.000 2.614 219 V HA 0.129 4.221 4.120 -0.046 0.000 0.291 219 V C 0.286 176.293 176.094 -0.146 0.000 1.049 219 V CA -0.250 61.967 62.300 -0.139 0.000 1.038 219 V CB 1.054 32.771 31.823 -0.176 0.000 0.980 219 V HN 0.757 nan 8.190 nan 0.000 0.481 220 L N 6.228 127.392 121.223 -0.098 0.000 2.477 220 L HA 0.240 4.553 4.340 -0.046 0.000 0.272 220 L C 0.748 177.527 176.870 -0.151 0.000 1.157 220 L CA 0.809 55.569 54.840 -0.133 0.000 0.889 220 L CB 0.572 42.587 42.059 -0.072 0.000 1.158 220 L HN 0.905 nan 8.230 nan 0.000 0.473 221 S N 2.327 117.938 115.700 -0.147 0.000 2.707 221 S HA 0.271 4.714 4.470 -0.046 0.000 0.276 221 S C 0.802 175.354 174.600 -0.079 0.000 1.179 221 S CA -0.534 57.606 58.200 -0.101 0.000 0.992 221 S CB 0.869 64.032 63.200 -0.061 0.000 1.030 221 S HN 0.720 nan 8.310 nan 0.000 0.554 222 D N 0.711 121.077 120.400 -0.056 0.000 2.117 222 D HA -0.096 4.516 4.640 -0.046 0.000 0.197 222 D C 2.151 178.455 176.300 0.006 0.000 0.987 222 D CA 1.543 55.518 54.000 -0.041 0.000 0.829 222 D CB -0.315 40.466 40.800 -0.032 0.000 0.961 222 D HN 0.702 nan 8.370 nan 0.000 0.460 223 A N 1.248 124.103 122.820 0.059 0.000 1.902 223 A HA -0.081 4.211 4.320 -0.046 0.000 0.217 223 A C 2.336 180.059 177.584 0.232 0.000 1.181 223 A CA 2.065 54.191 52.037 0.148 0.000 0.623 223 A CB -0.572 18.554 19.000 0.211 0.000 0.818 223 A HN 0.262 nan 8.150 nan 0.000 0.443 224 A N -0.228 122.738 122.820 0.245 0.000 1.877 224 A HA -0.162 4.130 4.320 -0.046 0.000 0.216 224 A C 2.260 179.985 177.584 0.235 0.000 1.186 224 A CA 1.769 53.998 52.037 0.319 0.000 0.620 224 A CB -0.520 18.611 19.000 0.218 0.000 0.822 224 A HN 0.574 nan 8.150 nan 0.000 0.443 225 R N -0.120 120.363 120.500 -0.028 0.000 2.081 225 R HA -0.152 4.160 4.340 -0.046 0.000 0.235 225 R C 2.059 178.409 176.300 0.083 0.000 1.131 225 R CA 1.950 57.957 56.100 -0.155 0.000 0.960 225 R CB -0.248 29.869 30.300 -0.306 0.000 0.856 225 R HN 0.500 nan 8.270 nan 0.000 0.436 226 K N 0.053 120.477 120.400 0.039 0.000 2.097 226 K HA -0.153 4.140 4.320 -0.046 0.000 0.205 226 K C 2.114 178.702 176.600 -0.020 0.000 1.050 226 K CA 1.448 57.748 56.287 0.021 0.000 0.938 226 K CB -0.030 32.475 32.500 0.008 0.000 0.718 226 K HN -0.037 nan 8.250 nan 0.000 0.442 227 K N 0.529 120.883 120.400 -0.077 0.000 2.057 227 K HA -0.073 4.219 4.320 -0.046 0.000 0.206 227 K C 1.141 177.412 176.600 -0.547 0.000 1.050 227 K CA 1.528 57.586 56.287 -0.382 0.000 0.935 227 K CB -0.021 32.096 32.500 -0.638 0.000 0.715 227 K HN 0.042 nan 8.250 nan 0.000 0.439 228 F N 1.008 120.999 119.950 0.068 0.000 2.695 228 F HA 0.299 4.801 4.527 -0.042 0.000 0.303 228 F C 0.545 176.388 175.800 0.070 0.000 1.091 228 F CA -0.634 57.401 58.000 0.058 0.000 1.300 228 F CB 0.108 39.149 39.000 0.069 0.000 1.071 228 F HN -0.033 nan 8.300 nan 0.000 0.578 229 E N 0.000 120.371 120.200 0.284 0.000 2.725 229 E HA 0.000 4.322 4.350 -0.046 0.000 0.291 229 E CA 0.000 56.495 56.400 0.158 0.000 0.976 229 E CB 0.000 29.770 29.700 0.118 0.000 0.812 229 E HN 0.000 nan 8.360 nan 0.000 0.440