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 1ei9_1_A DATA FIRST_RESID 28 DATA SEQUENCE DPPAPLPLVI WHGMGDSCCN PLSMGAIKKM VEKKIPGIHV LSLEIGKTLR DATA SEQUENCE EDVENSFFLN VNSQVTTVcQ ILAKDPKLQQ GYNAMGFSQG GQFLRAVAQR DATA SEQUENCE cPSPPMVNLI SVGGQHQGVF GLPRcPGESS HIcDFIRKTL NAGAYNKAIQ DATA SEQUENCE ERLVQAEYWH DPIREDIYRN HSIFLADINQ ERGVNESYKK NLMALKKFVM DATA SEQUENCE VKFLNDTIVD PVDSEWFGFY RSGQAKETIP LQESTLYTQD RLGLKAMDKA DATA SEQUENCE GQLVFLALEG DHLQLSEEWF YAHIIPFLE 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 28 D HA 0.000 nan 4.640 nan 0.000 0.175 28 D C 0.000 176.312 176.300 0.020 0.000 2.045 28 D CA 0.000 54.009 54.000 0.015 0.000 0.868 28 D CB 0.000 40.807 40.800 0.011 0.000 0.688 29 P HA -0.153 nan 4.420 nan 0.000 0.220 29 P C -1.305 176.016 177.300 0.034 0.000 1.155 29 P CA 2.492 65.608 63.100 0.027 0.000 0.880 29 P CB -0.854 30.858 31.700 0.020 0.000 0.790 30 P HA -0.160 nan 4.420 nan 0.000 0.217 30 P C 1.327 178.645 177.300 0.030 0.000 1.150 30 P CA 1.903 65.020 63.100 0.029 0.000 0.832 30 P CB -0.391 31.321 31.700 0.020 0.000 0.787 31 A N 0.760 123.595 122.820 0.026 0.000 1.877 31 A HA -0.022 4.298 4.320 0.001 0.000 0.216 31 A C -0.817 176.788 177.584 0.034 0.000 1.186 31 A CA 1.360 53.411 52.037 0.024 0.000 0.620 31 A CB -2.193 16.818 19.000 0.019 0.000 0.822 31 A HN 0.317 nan 8.150 nan 0.000 0.443 32 P HA 0.442 nan 4.420 nan 0.000 0.262 32 P C -0.954 176.393 177.300 0.080 0.000 1.579 32 P CA -0.257 62.880 63.100 0.061 0.000 1.111 32 P CB 0.828 32.566 31.700 0.064 0.000 1.386 33 L N 5.918 127.190 121.223 0.083 0.000 2.410 33 L HA 0.239 4.579 4.340 0.001 0.000 0.273 33 L C -1.866 175.087 176.870 0.138 0.000 1.152 33 L CA -1.767 53.135 54.840 0.104 0.000 0.855 33 L CB 0.606 42.721 42.059 0.093 0.000 1.129 33 L HN 0.147 nan 8.230 nan 0.000 0.463 34 P HA 0.025 nan 4.420 nan 0.000 0.267 34 P C -0.984 176.435 177.300 0.199 0.000 1.200 34 P CA -0.220 63.001 63.100 0.202 0.000 0.772 34 P CB 0.602 32.451 31.700 0.248 0.000 0.855 35 L N 4.160 125.474 121.223 0.151 0.000 2.341 35 L HA 0.510 4.850 4.340 0.001 0.000 0.278 35 L C -1.134 175.814 176.870 0.130 0.000 1.005 35 L CA -0.538 54.403 54.840 0.168 0.000 0.818 35 L CB 1.883 44.037 42.059 0.159 0.000 1.259 35 L HN 0.050 nan 8.230 nan 0.000 0.418 36 V N 6.307 126.334 119.914 0.189 0.000 2.459 36 V HA 0.535 4.655 4.120 0.001 0.000 0.295 36 V C -0.025 176.187 176.094 0.197 0.000 1.029 36 V CA -0.416 61.963 62.300 0.131 0.000 0.874 36 V CB 1.673 33.555 31.823 0.098 0.000 0.985 36 V HN 0.625 nan 8.190 nan 0.000 0.438 37 I N 3.788 124.465 120.570 0.178 0.000 2.509 37 I HA 0.443 4.613 4.170 0.001 0.000 0.293 37 I C -1.306 174.995 176.117 0.307 0.000 1.020 37 I CA -0.469 60.999 61.300 0.280 0.000 1.088 37 I CB 2.293 40.467 38.000 0.290 0.000 1.267 37 I HN 0.596 nan 8.210 nan 0.000 0.430 38 W N 7.417 128.829 121.300 0.188 0.000 2.499 38 W HA 0.335 4.995 4.660 0.000 0.000 0.320 38 W C -0.153 176.429 176.519 0.105 0.000 1.010 38 W CA -0.660 56.736 57.345 0.085 0.000 1.267 38 W CB 0.838 30.338 29.460 0.067 0.000 1.316 38 W HN 0.612 nan 8.180 nan 0.000 0.431 39 H N 2.478 121.884 119.070 0.560 0.000 2.730 39 H HA 0.492 5.048 4.556 0.001 0.000 0.376 39 H C 0.402 175.896 175.328 0.276 0.000 1.299 39 H CA 0.278 56.524 56.048 0.330 0.000 1.447 39 H CB 0.369 30.218 29.762 0.147 0.000 1.493 39 H HN 0.424 nan 8.280 nan 0.000 0.619 40 G N -0.360 108.593 108.800 0.255 0.000 2.532 40 G HA2 0.348 4.308 3.960 0.001 0.000 0.291 40 G HA3 0.348 4.308 3.960 0.001 0.000 0.291 40 G C -0.132 174.820 174.900 0.087 0.000 1.349 40 G CA -1.034 44.108 45.100 0.070 0.000 1.038 40 G HN 0.745 nan 8.290 nan 0.000 0.518 41 M N 0.494 120.046 119.600 -0.081 0.000 2.238 41 M HA 0.367 4.848 4.480 0.001 0.000 0.350 41 M C 1.337 177.494 176.300 -0.238 0.000 1.321 41 M CA 1.683 56.816 55.300 -0.279 0.000 1.097 41 M CB 0.193 32.565 32.600 -0.380 0.000 1.713 41 M HN 1.304 nan 8.290 nan 0.000 0.455 42 G N 3.009 111.609 108.800 -0.334 0.000 2.179 42 G HA2 -0.252 3.708 3.960 0.001 0.000 0.260 42 G HA3 -0.252 3.708 3.960 0.001 0.000 0.260 42 G C -0.349 174.595 174.900 0.074 0.000 0.977 42 G CA 0.450 45.592 45.100 0.070 0.000 0.641 42 G HN 0.761 nan 8.290 nan 0.000 0.533 43 D N -0.237 120.182 120.400 0.031 0.000 2.506 43 D HA 0.790 5.431 4.640 0.001 0.000 0.254 43 D C 0.612 176.706 176.300 -0.344 0.000 1.089 43 D CA 0.416 54.376 54.000 -0.066 0.000 1.050 43 D CB 1.713 42.500 40.800 -0.022 0.000 1.221 43 D HN 0.605 nan 8.370 nan 0.000 0.589 44 S N -1.338 114.066 115.700 -0.492 0.000 2.740 44 S HA 0.321 4.791 4.470 0.001 0.000 0.300 44 S C 1.514 175.768 174.600 -0.576 0.000 1.147 44 S CA -0.094 57.673 58.200 -0.721 0.000 0.871 44 S CB 0.560 63.586 63.200 -0.290 0.000 1.173 44 S HN 0.763 nan 8.310 nan 0.000 0.510 45 C N -0.383 118.729 119.300 -0.312 0.000 2.440 45 C HA 0.225 4.685 4.460 0.001 0.000 0.278 45 C C 1.468 176.422 174.990 -0.060 0.000 1.295 45 C CA 0.504 59.489 59.018 -0.055 0.000 1.738 45 C CB -1.908 25.828 27.740 -0.007 0.000 1.987 45 C HN 0.752 nan 8.230 nan 0.000 0.492 46 C N 2.206 121.455 119.300 -0.084 0.000 2.751 46 C HA 0.382 4.843 4.460 0.001 0.000 0.248 46 C C 0.077 175.027 174.990 -0.066 0.000 1.710 46 C CA -0.799 58.182 59.018 -0.062 0.000 1.676 46 C CB -2.193 25.522 27.740 -0.042 0.000 3.106 46 C HN 0.702 nan 8.230 nan 0.000 0.502 47 N N 2.047 120.696 118.700 -0.086 0.000 2.419 47 N HA 0.179 4.920 4.740 0.001 0.000 0.264 47 N C -1.756 173.710 175.510 -0.073 0.000 1.031 47 N CA -1.177 51.826 53.050 -0.077 0.000 0.951 47 N CB 1.941 40.375 38.487 -0.089 0.000 1.101 47 N HN 0.033 nan 8.380 nan 0.000 0.488 48 P HA -0.139 nan 4.420 nan 0.000 0.218 48 P C 1.098 178.362 177.300 -0.059 0.000 1.150 48 P CA 1.274 64.346 63.100 -0.048 0.000 0.841 48 P CB 0.346 32.026 31.700 -0.033 0.000 0.784 49 L N -2.507 118.675 121.223 -0.067 0.000 2.529 49 L HA 0.066 4.407 4.340 0.001 0.000 0.223 49 L C 2.151 178.955 176.870 -0.110 0.000 1.113 49 L CA 0.848 55.643 54.840 -0.076 0.000 0.861 49 L CB -0.232 41.790 42.059 -0.062 0.000 1.012 49 L HN 0.077 nan 8.230 nan 0.000 0.461 50 S N -0.990 114.630 115.700 -0.133 0.000 3.334 50 S HA 0.091 4.561 4.470 0.001 0.000 0.224 50 S C 1.635 176.075 174.600 -0.267 0.000 0.959 50 S CA -0.135 57.948 58.200 -0.196 0.000 0.815 50 S CB 0.234 63.324 63.200 -0.183 0.000 0.861 50 S HN 0.057 nan 8.310 nan 0.000 0.596 51 M N 1.377 120.845 119.600 -0.220 0.000 2.534 51 M HA 0.360 4.840 4.480 0.001 0.000 0.263 51 M C 2.207 178.435 176.300 -0.121 0.000 1.152 51 M CA 1.067 56.239 55.300 -0.214 0.000 1.145 51 M CB -1.563 30.957 32.600 -0.132 0.000 1.333 51 M HN 0.549 nan 8.290 nan 0.000 0.477 52 G N 0.121 108.863 108.800 -0.097 0.000 2.422 52 G HA2 -0.034 3.926 3.960 0.001 0.000 0.218 52 G HA3 -0.034 3.926 3.960 0.001 0.000 0.218 52 G C 1.561 176.428 174.900 -0.055 0.000 1.140 52 G CA 1.008 46.073 45.100 -0.059 0.000 0.775 52 G HN 0.500 nan 8.290 nan 0.000 0.545 53 A N 0.584 123.352 122.820 -0.086 0.000 2.014 53 A HA 0.175 4.495 4.320 0.001 0.000 0.218 53 A C 2.270 179.792 177.584 -0.103 0.000 1.163 53 A CA 0.793 52.780 52.037 -0.083 0.000 0.652 53 A CB -0.152 18.785 19.000 -0.106 0.000 0.808 53 A HN 0.282 nan 8.150 nan 0.000 0.449 54 I N -0.003 120.483 120.570 -0.141 0.000 2.233 54 I HA -0.172 3.998 4.170 0.001 0.000 0.243 54 I C 2.332 178.461 176.117 0.020 0.000 1.093 54 I CA 1.671 62.887 61.300 -0.139 0.000 1.380 54 I CB -1.133 36.791 38.000 -0.127 0.000 1.067 54 I HN 0.409 nan 8.210 nan 0.000 0.413 55 K N 0.985 121.400 120.400 0.026 0.000 2.113 55 K HA -0.204 4.117 4.320 0.001 0.000 0.208 55 K C 1.984 178.630 176.600 0.077 0.000 1.047 55 K CA 1.389 57.712 56.287 0.062 0.000 0.928 55 K CB 0.180 32.695 32.500 0.026 0.000 0.716 55 K HN 0.078 nan 8.250 nan 0.000 0.446 56 K N 0.056 120.491 120.400 0.058 0.000 2.243 56 K HA -0.020 4.301 4.320 0.001 0.000 0.201 56 K C 1.788 178.463 176.600 0.126 0.000 1.051 56 K CA 0.694 57.027 56.287 0.076 0.000 0.970 56 K CB 0.000 32.530 32.500 0.049 0.000 0.755 56 K HN 0.296 nan 8.250 nan 0.000 0.465 57 M N 0.619 120.304 119.600 0.142 0.000 2.619 57 M HA -0.055 4.426 4.480 0.001 0.000 0.251 57 M C 1.098 177.648 176.300 0.417 0.000 1.106 57 M CA 0.650 56.108 55.300 0.263 0.000 1.086 57 M CB 0.359 33.032 32.600 0.121 0.000 1.465 57 M HN -0.197 nan 8.290 nan 0.000 0.506 58 V N -0.488 119.617 119.914 0.318 0.000 3.048 58 V HA -0.027 4.093 4.120 0.001 0.000 0.241 58 V C 1.572 177.784 176.094 0.197 0.000 1.129 58 V CA 0.981 63.467 62.300 0.311 0.000 1.128 58 V CB 0.047 32.051 31.823 0.301 0.000 0.849 58 V HN 0.392 nan 8.190 nan 0.000 0.475 59 E N 0.056 120.348 120.200 0.154 0.000 2.418 59 E HA -0.180 4.170 4.350 0.001 0.000 0.197 59 E C 1.822 178.483 176.600 0.102 0.000 1.026 59 E CA 0.611 57.077 56.400 0.111 0.000 0.862 59 E CB 0.127 29.879 29.700 0.087 0.000 0.799 59 E HN 0.354 nan 8.360 nan 0.000 0.518 60 K N 1.002 121.478 120.400 0.127 0.000 1.991 60 K HA -0.021 4.300 4.320 0.001 0.000 0.208 60 K C 1.635 178.278 176.600 0.072 0.000 1.038 60 K CA 0.946 57.293 56.287 0.101 0.000 0.943 60 K CB 0.180 32.760 32.500 0.134 0.000 0.736 60 K HN -0.186 nan 8.250 nan 0.000 0.440 61 K N 0.454 120.911 120.400 0.095 0.000 2.574 61 K HA 0.058 4.378 4.320 0.001 0.000 0.193 61 K C -0.161 176.464 176.600 0.042 0.000 1.035 61 K CA 0.647 56.958 56.287 0.040 0.000 0.982 61 K CB -0.007 32.528 32.500 0.058 0.000 0.795 61 K HN 0.256 nan 8.250 nan 0.000 0.491 62 I N 2.390 122.998 120.570 0.064 0.000 2.714 62 I HA 0.104 4.275 4.170 0.001 0.000 0.274 62 I C -2.567 173.585 176.117 0.058 0.000 1.261 62 I CA -1.807 59.526 61.300 0.056 0.000 1.008 62 I CB 2.048 40.091 38.000 0.071 0.000 1.289 62 I HN -0.222 nan 8.210 nan 0.000 0.529 63 P HA 0.053 nan 4.420 nan 0.000 0.264 63 P C 0.972 178.300 177.300 0.048 0.000 1.193 63 P CA 1.077 64.202 63.100 0.042 0.000 0.763 63 P CB 1.114 32.831 31.700 0.028 0.000 0.810 64 G N 3.182 112.015 108.800 0.055 0.000 2.241 64 G HA2 -0.285 3.675 3.960 0.001 0.000 0.244 64 G HA3 -0.285 3.675 3.960 0.001 0.000 0.244 64 G C 0.268 175.219 174.900 0.085 0.000 0.998 64 G CA -0.023 45.114 45.100 0.061 0.000 0.621 64 G HN 0.631 nan 8.290 nan 0.000 0.519 65 I N 1.718 122.342 120.570 0.091 0.000 2.815 65 I HA 0.315 4.485 4.170 0.001 0.000 0.291 65 I C 0.707 176.913 176.117 0.148 0.000 1.209 65 I CA -0.314 61.055 61.300 0.115 0.000 1.431 65 I CB 0.482 38.545 38.000 0.105 0.000 1.351 65 I HN 0.339 nan 8.210 nan 0.000 0.585 66 H N 6.462 125.569 119.070 0.062 0.000 2.597 66 H HA 0.473 5.029 4.556 0.001 0.000 0.303 66 H C -1.299 174.068 175.328 0.066 0.000 1.057 66 H CA -0.477 55.604 56.048 0.054 0.000 1.261 66 H CB 0.897 30.685 29.762 0.043 0.000 1.397 66 H HN 0.289 nan 8.280 nan 0.000 0.461 67 V N 7.059 126.788 119.914 -0.308 0.000 2.398 67 V HA 0.203 4.323 4.120 0.001 0.000 0.286 67 V C -0.618 175.262 176.094 -0.356 0.000 1.026 67 V CA -0.896 61.270 62.300 -0.224 0.000 0.868 67 V CB 1.242 33.039 31.823 -0.044 0.000 0.982 67 V HN 0.636 nan 8.190 nan 0.000 0.443 68 L N 4.805 125.880 121.223 -0.247 0.000 2.318 68 L HA 0.581 4.921 4.340 0.001 0.000 0.277 68 L C 0.087 176.919 176.870 -0.064 0.000 1.008 68 L CA 0.356 55.090 54.840 -0.177 0.000 0.846 68 L CB 1.698 43.669 42.059 -0.147 0.000 1.220 68 L HN 0.608 nan 8.230 nan 0.000 0.423 69 S N 5.994 121.671 115.700 -0.039 0.000 2.404 69 S HA 0.495 4.965 4.470 0.001 0.000 0.309 69 S C 0.003 174.592 174.600 -0.018 0.000 1.076 69 S CA -0.671 57.536 58.200 0.012 0.000 1.095 69 S CB -0.222 62.995 63.200 0.030 0.000 0.972 69 S HN 0.616 nan 8.310 nan 0.000 0.484 70 L N 4.299 125.482 121.223 -0.066 0.000 2.559 70 L HA 0.136 4.476 4.340 0.001 0.000 0.282 70 L C 0.772 177.575 176.870 -0.112 0.000 1.232 70 L CA 0.527 55.252 54.840 -0.190 0.000 0.885 70 L CB 0.162 41.937 42.059 -0.474 0.000 1.131 70 L HN 0.647 nan 8.230 nan 0.000 0.498 71 E N 4.085 124.216 120.200 -0.114 0.000 2.244 71 E HA 0.300 4.650 4.350 0.001 0.000 0.260 71 E C -1.159 175.400 176.600 -0.068 0.000 0.884 71 E CA -0.816 55.565 56.400 -0.031 0.000 0.777 71 E CB 1.248 30.935 29.700 -0.022 0.000 1.197 71 E HN 0.354 nan 8.360 nan 0.000 0.416 72 I N 4.256 124.811 120.570 -0.025 0.000 2.291 72 I HA 0.500 4.670 4.170 0.001 0.000 0.292 72 I C 0.833 176.962 176.117 0.020 0.000 1.064 72 I CA 0.270 61.551 61.300 -0.031 0.000 1.269 72 I CB -0.339 37.662 38.000 0.001 0.000 1.418 72 I HN 0.785 nan 8.210 nan 0.000 0.485 73 G N 6.522 115.323 108.800 0.002 0.000 2.384 73 G HA2 -0.111 3.850 3.960 0.001 0.000 0.668 73 G HA3 -0.111 3.850 3.960 0.001 0.000 0.668 73 G C 0.149 175.054 174.900 0.007 0.000 1.280 73 G CA -0.664 44.446 45.100 0.017 0.000 0.992 73 G HN 0.493 nan 8.290 nan 0.000 0.512 74 K N -0.479 119.928 120.400 0.012 0.000 2.356 74 K HA 0.247 4.567 4.320 0.001 0.000 0.195 74 K C 1.284 177.888 176.600 0.006 0.000 1.037 74 K CA 1.315 57.606 56.287 0.006 0.000 1.014 74 K CB 0.459 32.963 32.500 0.007 0.000 0.815 74 K HN 0.910 nan 8.250 nan 0.000 0.507 75 T N -2.811 111.751 114.554 0.013 0.000 2.864 75 T HA 0.228 4.578 4.350 0.001 0.000 0.289 75 T C 0.738 175.444 174.700 0.011 0.000 1.082 75 T CA -0.929 61.176 62.100 0.010 0.000 1.009 75 T CB 1.377 70.253 68.868 0.012 0.000 1.234 75 T HN -0.031 nan 8.240 nan 0.000 0.526 76 L N 0.633 121.857 121.223 0.002 0.000 2.083 76 L HA 0.169 4.509 4.340 0.001 0.000 0.209 76 L C 2.847 179.724 176.870 0.013 0.000 1.083 76 L CA 1.591 56.427 54.840 -0.007 0.000 0.752 76 L CB -0.469 41.580 42.059 -0.017 0.000 0.899 76 L HN 0.811 nan 8.230 nan 0.000 0.433 77 R N -0.352 120.163 120.500 0.025 0.000 2.096 77 R HA -0.167 4.174 4.340 0.001 0.000 0.235 77 R C 2.102 178.446 176.300 0.073 0.000 1.127 77 R CA 1.884 58.012 56.100 0.046 0.000 0.968 77 R CB -0.208 30.115 30.300 0.038 0.000 0.861 77 R HN 0.553 nan 8.270 nan 0.000 0.440 78 E N -0.099 120.140 120.200 0.066 0.000 2.152 78 E HA -0.174 4.177 4.350 0.001 0.000 0.192 78 E C 1.434 178.100 176.600 0.108 0.000 0.983 78 E CA 1.066 57.518 56.400 0.087 0.000 0.818 78 E CB -0.046 29.692 29.700 0.063 0.000 0.758 78 E HN 0.342 nan 8.360 nan 0.000 0.467 79 D N 0.433 120.885 120.400 0.086 0.000 2.117 79 D HA -0.126 4.514 4.640 0.001 0.000 0.197 79 D C 1.915 178.305 176.300 0.151 0.000 0.987 79 D CA 0.781 54.846 54.000 0.109 0.000 0.829 79 D CB 0.124 40.952 40.800 0.046 0.000 0.961 79 D HN -0.057 nan 8.370 nan 0.000 0.460 80 V N 1.136 121.118 119.914 0.113 0.000 2.323 80 V HA -0.181 3.939 4.120 0.001 0.000 0.244 80 V C 2.406 178.669 176.094 0.280 0.000 1.041 80 V CA 2.068 64.463 62.300 0.160 0.000 1.025 80 V CB -0.734 31.166 31.823 0.129 0.000 0.656 80 V HN 0.444 nan 8.190 nan 0.000 0.451 81 E N 0.085 120.446 120.200 0.268 0.000 2.204 81 E HA -0.236 4.114 4.350 0.001 0.000 0.194 81 E C 1.773 178.572 176.600 0.332 0.000 0.989 81 E CA 1.387 58.004 56.400 0.362 0.000 0.824 81 E CB -0.387 29.522 29.700 0.348 0.000 0.756 81 E HN 0.511 nan 8.360 nan 0.000 0.477 82 N N 1.322 120.170 118.700 0.246 0.000 2.309 82 N HA -0.125 4.615 4.740 0.001 0.000 0.182 82 N C 1.926 177.531 175.510 0.159 0.000 1.018 82 N CA 1.543 54.714 53.050 0.202 0.000 0.876 82 N CB -0.221 38.367 38.487 0.168 0.000 0.972 82 N HN 0.412 nan 8.380 nan 0.000 0.434 83 S N -0.909 114.880 115.700 0.149 0.000 2.469 83 S HA -0.017 4.454 4.470 0.001 0.000 0.238 83 S C 1.520 175.972 174.600 -0.245 0.000 0.998 83 S CA 0.681 58.891 58.200 0.017 0.000 0.957 83 S CB -0.376 62.807 63.200 -0.028 0.000 0.764 83 S HN 0.251 nan 8.310 nan 0.000 0.514 84 F N -0.532 119.285 119.950 -0.222 0.000 2.592 84 F HA 0.444 4.971 4.527 0.000 0.000 0.280 84 F C 0.770 176.171 175.800 -0.666 0.000 1.083 84 F CA -0.377 57.268 58.000 -0.592 0.000 1.365 84 F CB 0.270 38.541 39.000 -1.215 0.000 1.100 84 F HN 0.141 nan 8.300 nan 0.000 0.633 85 F N 0.031 120.131 119.950 0.251 0.000 2.698 85 F HA 0.392 4.919 4.527 0.001 0.000 0.304 85 F C -0.334 175.516 175.800 0.084 0.000 1.108 85 F CA -0.552 57.529 58.000 0.135 0.000 1.263 85 F CB 0.309 39.372 39.000 0.105 0.000 1.013 85 F HN -0.256 nan 8.300 nan 0.000 0.532 86 L N 1.170 122.498 121.223 0.176 0.000 2.356 86 L HA 0.446 4.786 4.340 0.001 0.000 0.277 86 L C -0.014 176.875 176.870 0.031 0.000 0.996 86 L CA -0.719 54.186 54.840 0.109 0.000 0.822 86 L CB 0.897 43.014 42.059 0.097 0.000 1.256 86 L HN 0.031 nan 8.230 nan 0.000 0.413 87 N N 3.730 122.445 118.700 0.024 0.000 2.132 87 N HA -0.100 4.641 4.740 0.001 0.000 0.280 87 N C 1.036 176.477 175.510 -0.115 0.000 1.318 87 N CA 0.524 53.562 53.050 -0.020 0.000 0.822 87 N CB 0.973 39.467 38.487 0.011 0.000 1.058 87 N HN 0.638 nan 8.380 nan 0.000 0.489 88 V N 4.345 124.107 119.914 -0.253 0.000 2.287 88 V HA -0.277 3.843 4.120 0.001 0.000 0.248 88 V C 2.066 177.922 176.094 -0.396 0.000 1.053 88 V CA 1.669 63.627 62.300 -0.570 0.000 1.027 88 V CB -0.509 30.622 31.823 -1.155 0.000 0.646 88 V HN 0.694 nan 8.190 nan 0.000 0.447 89 N N 0.211 118.801 118.700 -0.183 0.000 2.149 89 N HA -0.144 4.596 4.740 0.001 0.000 0.188 89 N C 2.042 177.549 175.510 -0.006 0.000 1.019 89 N CA 1.792 54.836 53.050 -0.009 0.000 0.857 89 N CB -0.355 38.187 38.487 0.092 0.000 0.997 89 N HN 0.425 nan 8.380 nan 0.000 0.426 90 S N 1.077 116.764 115.700 -0.022 0.000 2.406 90 S HA -0.031 4.440 4.470 0.001 0.000 0.228 90 S C 1.890 176.488 174.600 -0.003 0.000 1.020 90 S CA 0.651 58.851 58.200 -0.000 0.000 0.965 90 S CB 0.011 63.215 63.200 0.006 0.000 0.798 90 S HN 0.411 nan 8.310 nan 0.000 0.488 91 Q N 0.391 120.174 119.800 -0.028 0.000 2.079 91 Q HA -0.046 4.294 4.340 0.001 0.000 0.200 91 Q C 2.262 178.317 176.000 0.090 0.000 0.974 91 Q CA 1.218 57.037 55.803 0.026 0.000 0.840 91 Q CB -0.306 28.470 28.738 0.063 0.000 0.898 91 Q HN 0.359 nan 8.270 nan 0.000 0.430 92 V N 1.264 121.240 119.914 0.102 0.000 2.343 92 V HA -0.276 3.844 4.120 0.001 0.000 0.247 92 V C 2.654 178.810 176.094 0.104 0.000 1.051 92 V CA 2.240 64.644 62.300 0.173 0.000 1.036 92 V CB -1.182 30.717 31.823 0.126 0.000 0.654 92 V HN 0.617 nan 8.190 nan 0.000 0.451 93 T N -3.193 111.400 114.554 0.065 0.000 2.821 93 T HA -0.206 4.144 4.350 0.001 0.000 0.267 93 T C 1.800 176.515 174.700 0.024 0.000 1.046 93 T CA 1.986 64.116 62.100 0.050 0.000 1.139 93 T CB -0.667 68.228 68.868 0.045 0.000 0.871 93 T HN 0.427 nan 8.240 nan 0.000 0.454 94 T N 1.688 116.245 114.554 0.005 0.000 2.777 94 T HA -0.020 4.331 4.350 0.001 0.000 0.266 94 T C 2.116 176.781 174.700 -0.060 0.000 1.040 94 T CA 1.246 63.330 62.100 -0.027 0.000 1.141 94 T CB -0.559 68.285 68.868 -0.039 0.000 0.868 94 T HN 0.254 nan 8.240 nan 0.000 0.444 95 V N 0.892 120.755 119.914 -0.085 0.000 2.295 95 V HA -0.198 3.922 4.120 0.001 0.000 0.246 95 V C 2.785 178.846 176.094 -0.055 0.000 1.049 95 V CA 1.397 63.612 62.300 -0.141 0.000 1.024 95 V CB -0.739 30.958 31.823 -0.210 0.000 0.648 95 V HN 0.590 nan 8.190 nan 0.000 0.447 96 c N -0.779 117.828 118.600 0.011 0.000 2.419 96 c HA -0.172 4.398 4.570 0.001 0.000 0.281 96 c C 2.758 176.852 174.090 0.006 0.000 1.336 96 c CA 0.980 57.328 56.329 0.031 0.000 1.770 96 c CB -1.100 41.449 42.510 0.064 0.000 1.929 96 c HN 0.604 nan 8.230 nan 0.000 0.509 97 Q N 0.114 119.910 119.800 -0.007 0.000 2.123 97 Q HA -0.038 4.302 4.340 0.001 0.000 0.199 97 Q C 2.080 178.064 176.000 -0.027 0.000 0.966 97 Q CA 1.203 57.000 55.803 -0.010 0.000 0.845 97 Q CB -0.011 28.721 28.738 -0.011 0.000 0.907 97 Q HN 0.685 nan 8.270 nan 0.000 0.439 98 I N 0.298 120.837 120.570 -0.050 0.000 2.286 98 I HA -0.263 3.908 4.170 0.001 0.000 0.245 98 I C 1.963 178.037 176.117 -0.072 0.000 1.104 98 I CA 0.817 62.079 61.300 -0.064 0.000 1.397 98 I CB -0.155 37.787 38.000 -0.096 0.000 1.072 98 I HN 0.206 nan 8.210 nan 0.000 0.417 99 L N 0.684 121.852 121.223 -0.092 0.000 2.191 99 L HA -0.153 4.187 4.340 0.001 0.000 0.212 99 L C 2.675 179.502 176.870 -0.072 0.000 1.103 99 L CA 1.044 55.804 54.840 -0.133 0.000 0.769 99 L CB -0.659 41.290 42.059 -0.183 0.000 0.908 99 L HN 0.243 nan 8.230 nan 0.000 0.438 100 A N -0.273 122.528 122.820 -0.031 0.000 2.067 100 A HA -0.075 4.245 4.320 0.001 0.000 0.217 100 A C 2.085 179.665 177.584 -0.007 0.000 1.156 100 A CA 0.835 52.869 52.037 -0.005 0.000 0.683 100 A CB -0.085 18.921 19.000 0.009 0.000 0.808 100 A HN 0.297 nan 8.150 nan 0.000 0.455 101 K N -0.117 120.273 120.400 -0.017 0.000 2.374 101 K HA 0.053 4.374 4.320 0.001 0.000 0.196 101 K C -0.498 176.094 176.600 -0.014 0.000 1.023 101 K CA -0.049 56.231 56.287 -0.013 0.000 1.103 101 K CB 0.376 32.868 32.500 -0.013 0.000 0.848 101 K HN 0.241 nan 8.250 nan 0.000 0.528 102 D N 1.251 121.639 120.400 -0.020 0.000 2.412 102 D HA 0.122 4.763 4.640 0.001 0.000 0.224 102 D C -2.064 174.226 176.300 -0.017 0.000 1.093 102 D CA -2.388 51.603 54.000 -0.015 0.000 0.850 102 D CB 1.787 42.583 40.800 -0.007 0.000 1.046 102 D HN -0.171 nan 8.370 nan 0.000 0.507 103 P HA -0.121 nan 4.420 nan 0.000 0.216 103 P C 0.830 178.115 177.300 -0.026 0.000 1.150 103 P CA 1.254 64.340 63.100 -0.023 0.000 0.837 103 P CB 0.312 31.993 31.700 -0.032 0.000 0.786 104 K N -0.873 119.490 120.400 -0.061 0.000 2.515 104 K HA -0.007 4.313 4.320 0.001 0.000 0.196 104 K C 1.579 178.196 176.600 0.028 0.000 1.038 104 K CA 0.710 56.962 56.287 -0.059 0.000 0.967 104 K CB -0.333 32.037 32.500 -0.217 0.000 0.780 104 K HN 0.255 nan 8.250 nan 0.000 0.483 105 L N 0.202 121.448 121.223 0.039 0.000 2.463 105 L HA -0.014 4.327 4.340 0.001 0.000 0.219 105 L C 1.781 178.725 176.870 0.122 0.000 1.088 105 L CA -0.018 54.873 54.840 0.084 0.000 0.849 105 L CB -0.120 41.925 42.059 -0.023 0.000 1.012 105 L HN 0.048 nan 8.230 nan 0.000 0.468 106 Q N 0.527 120.371 119.800 0.073 0.000 2.325 106 Q HA -0.225 4.116 4.340 0.001 0.000 0.211 106 Q C 1.337 177.386 176.000 0.082 0.000 0.988 106 Q CA 1.252 57.099 55.803 0.074 0.000 0.887 106 Q CB -0.223 28.540 28.738 0.042 0.000 0.915 106 Q HN 0.500 nan 8.270 nan 0.000 0.440 107 Q N -0.775 119.076 119.800 0.085 0.000 2.188 107 Q HA 0.352 4.692 4.340 0.001 0.000 0.212 107 Q C 0.128 176.179 176.000 0.085 0.000 0.846 107 Q CA 0.431 56.277 55.803 0.071 0.000 0.989 107 Q CB 1.228 29.998 28.738 0.052 0.000 1.114 107 Q HN 0.346 nan 8.270 nan 0.000 0.488 108 G N 1.341 110.223 108.800 0.137 0.000 2.428 108 G HA2 0.076 4.036 3.960 0.001 0.000 0.681 108 G HA3 0.076 4.036 3.960 0.001 0.000 0.681 108 G C -1.624 173.413 174.900 0.229 0.000 1.340 108 G CA -0.657 44.512 45.100 0.116 0.000 0.915 108 G HN 0.189 nan 8.290 nan 0.000 0.645 109 Y N -1.065 119.267 120.300 0.054 0.000 2.521 109 Y HA 0.712 5.263 4.550 0.001 0.000 0.326 109 Y C -0.968 174.972 175.900 0.066 0.000 1.176 109 Y CA -1.607 56.533 58.100 0.067 0.000 1.079 109 Y CB 0.554 39.059 38.460 0.074 0.000 1.341 109 Y HN 0.613 nan 8.280 nan 0.000 0.456 110 N N 1.725 120.539 118.700 0.191 0.000 2.508 110 N HA 0.768 5.509 4.740 0.001 0.000 0.285 110 N C -0.974 174.689 175.510 0.256 0.000 1.144 110 N CA -0.028 53.094 53.050 0.121 0.000 0.978 110 N CB 1.946 40.508 38.487 0.126 0.000 1.180 110 N HN 0.947 nan 8.380 nan 0.000 0.484 111 A N 1.008 123.935 122.820 0.178 0.000 2.435 111 A HA 0.729 5.050 4.320 0.001 0.000 0.304 111 A C -0.879 176.802 177.584 0.161 0.000 1.064 111 A CA -0.652 51.529 52.037 0.242 0.000 0.727 111 A CB 1.405 20.571 19.000 0.276 0.000 1.284 111 A HN 0.687 nan 8.150 nan 0.000 0.415 112 M N 2.718 122.425 119.600 0.179 0.000 2.183 112 M HA 0.586 5.066 4.480 0.001 0.000 0.277 112 M C -0.561 175.786 176.300 0.080 0.000 0.995 112 M CA -0.138 55.214 55.300 0.087 0.000 0.969 112 M CB 1.577 34.250 32.600 0.122 0.000 1.659 112 M HN 0.912 nan 8.290 nan 0.000 0.462 113 G N 3.725 112.506 108.800 -0.032 0.000 2.416 113 G HA2 0.699 4.659 3.960 0.001 0.000 0.329 113 G HA3 0.699 4.659 3.960 0.001 0.000 0.329 113 G C -1.722 173.044 174.900 -0.223 0.000 1.173 113 G CA -0.408 44.694 45.100 0.003 0.000 0.929 113 G HN 0.614 nan 8.290 nan 0.000 0.475 114 F N 1.649 121.612 119.950 0.021 0.000 2.427 114 F HA 0.580 5.108 4.527 0.000 0.000 0.346 114 F C 1.220 176.954 175.800 -0.109 0.000 1.120 114 F CA 0.195 58.187 58.000 -0.013 0.000 1.033 114 F CB 1.870 40.882 39.000 0.020 0.000 1.126 114 F HN 0.693 nan 8.300 nan 0.000 0.462 115 S N 1.684 117.397 115.700 0.021 0.000 3.938 115 S HA -0.385 4.085 4.470 0.001 0.000 0.624 115 S C 1.922 176.348 174.600 -0.289 0.000 2.186 115 S CA 1.695 59.883 58.200 -0.020 0.000 4.144 115 S CB -1.126 62.140 63.200 0.109 0.000 0.230 115 S HN 0.904 nan 8.310 nan 0.000 0.755 116 Q N 1.092 120.621 119.800 -0.452 0.000 2.308 116 Q HA -0.026 4.314 4.340 0.001 0.000 0.209 116 Q C 1.994 177.208 176.000 -1.310 0.000 0.985 116 Q CA 1.857 57.073 55.803 -0.977 0.000 0.881 116 Q CB -1.043 27.069 28.738 -1.044 0.000 0.917 116 Q HN 0.832 nan 8.270 nan 0.000 0.443 117 G N 1.030 109.352 108.800 -0.797 0.000 2.479 117 G HA2 -0.186 3.775 3.960 0.001 0.000 0.220 117 G HA3 -0.186 3.775 3.960 0.001 0.000 0.220 117 G C 1.260 175.895 174.900 -0.442 0.000 1.115 117 G CA 0.582 45.276 45.100 -0.675 0.000 0.757 117 G HN 0.519 nan 8.290 nan 0.000 0.560 118 G N 1.024 109.597 108.800 -0.379 0.000 2.453 118 G HA2 -0.220 3.740 3.960 0.001 0.000 0.215 118 G HA3 -0.220 3.740 3.960 0.001 0.000 0.215 118 G C 1.804 176.616 174.900 -0.148 0.000 1.201 118 G CA 1.262 46.240 45.100 -0.203 0.000 0.784 118 G HN 0.560 nan 8.290 nan 0.000 0.545 119 Q N -0.439 119.135 119.800 -0.377 0.000 2.224 119 Q HA -0.032 4.308 4.340 0.001 0.000 0.203 119 Q C 2.220 178.315 176.000 0.158 0.000 0.970 119 Q CA 0.858 56.575 55.803 -0.143 0.000 0.865 119 Q CB -0.601 27.993 28.738 -0.241 0.000 0.922 119 Q HN 0.413 nan 8.270 nan 0.000 0.445 120 F N 1.441 121.231 119.950 -0.265 0.000 2.171 120 F HA 0.007 4.535 4.527 0.001 0.000 0.300 120 F C 2.265 177.916 175.800 -0.248 0.000 1.090 120 F CA 0.219 57.945 58.000 -0.458 0.000 1.293 120 F CB -0.710 37.454 39.000 -1.392 0.000 1.013 120 F HN 0.021 nan 8.300 nan 0.000 0.486 121 L N -0.622 120.638 121.223 0.061 0.000 2.179 121 L HA -0.088 4.253 4.340 0.001 0.000 0.208 121 L C 2.596 179.529 176.870 0.105 0.000 1.096 121 L CA 0.680 55.633 54.840 0.189 0.000 0.779 121 L CB -0.394 41.790 42.059 0.209 0.000 0.922 121 L HN 0.019 nan 8.230 nan 0.000 0.443 122 R N 0.511 121.040 120.500 0.049 0.000 2.115 122 R HA -0.143 4.198 4.340 0.001 0.000 0.230 122 R C 2.229 178.495 176.300 -0.058 0.000 1.111 122 R CA 1.289 57.349 56.100 -0.067 0.000 0.976 122 R CB -0.120 30.141 30.300 -0.065 0.000 0.870 122 R HN 0.299 nan 8.270 nan 0.000 0.445 123 A N 0.254 123.096 122.820 0.037 0.000 1.930 123 A HA -0.054 4.266 4.320 0.001 0.000 0.217 123 A C 2.205 179.801 177.584 0.019 0.000 1.175 123 A CA 1.324 53.366 52.037 0.009 0.000 0.627 123 A CB -0.408 18.741 19.000 0.249 0.000 0.815 123 A HN 0.208 nan 8.150 nan 0.000 0.443 124 V N -0.010 119.974 119.914 0.117 0.000 2.343 124 V HA -0.269 3.851 4.120 0.001 0.000 0.247 124 V C 3.055 179.201 176.094 0.085 0.000 1.051 124 V CA 1.958 64.348 62.300 0.151 0.000 1.036 124 V CB -1.225 30.754 31.823 0.260 0.000 0.654 124 V HN 0.611 nan 8.190 nan 0.000 0.451 125 A N -0.891 121.948 122.820 0.032 0.000 1.902 125 A HA -0.290 4.030 4.320 0.001 0.000 0.217 125 A C 2.173 179.723 177.584 -0.056 0.000 1.181 125 A CA 1.987 54.008 52.037 -0.028 0.000 0.623 125 A CB -0.468 18.466 19.000 -0.110 0.000 0.818 125 A HN 0.621 nan 8.150 nan 0.000 0.443 126 Q N -1.218 118.504 119.800 -0.129 0.000 2.230 126 Q HA -0.036 4.304 4.340 0.001 0.000 0.202 126 Q C 2.175 178.115 176.000 -0.100 0.000 0.963 126 Q CA 1.136 56.818 55.803 -0.200 0.000 0.866 126 Q CB 0.007 28.428 28.738 -0.528 0.000 0.931 126 Q HN 0.615 nan 8.270 nan 0.000 0.452 127 R N -0.644 119.821 120.500 -0.059 0.000 2.206 127 R HA 0.108 4.449 4.340 0.001 0.000 0.198 127 R C 0.553 176.918 176.300 0.108 0.000 0.986 127 R CA 0.574 56.728 56.100 0.090 0.000 1.029 127 R CB 0.793 31.146 30.300 0.090 0.000 0.966 127 R HN 0.233 nan 8.270 nan 0.000 0.487 128 c N -0.206 118.447 118.600 0.088 0.000 2.801 128 c HA 0.462 5.032 4.570 0.001 0.000 0.296 128 c C -1.631 172.515 174.090 0.094 0.000 1.054 128 c CA -2.093 54.292 56.329 0.094 0.000 1.442 128 c CB 1.489 44.058 42.510 0.099 0.000 1.860 128 c HN 0.138 nan 8.230 nan 0.000 0.459 129 P HA -0.025 nan 4.420 nan 0.000 0.228 129 P C 0.486 177.830 177.300 0.074 0.000 1.151 129 P CA 1.178 64.314 63.100 0.060 0.000 0.770 129 P CB 0.434 32.161 31.700 0.046 0.000 0.786 130 S N 0.613 116.367 115.700 0.091 0.000 2.614 130 S HA 0.491 4.961 4.470 0.001 0.000 0.288 130 S C -2.724 171.944 174.600 0.113 0.000 1.137 130 S CA -1.635 56.623 58.200 0.098 0.000 0.992 130 S CB 1.238 64.478 63.200 0.067 0.000 1.026 130 S HN -0.131 nan 8.310 nan 0.000 0.486 131 P HA 0.283 nan 4.420 nan 0.000 0.270 131 P C -2.896 174.569 177.300 0.275 0.000 1.223 131 P CA -1.278 61.946 63.100 0.207 0.000 0.785 131 P CB -0.353 31.482 31.700 0.224 0.000 0.923 132 P HA 0.226 nan 4.420 nan 0.000 0.287 132 P C -0.215 176.930 177.300 -0.258 0.000 1.294 132 P CA -0.165 62.941 63.100 0.010 0.000 0.776 132 P CB 0.712 32.413 31.700 0.002 0.000 0.889 133 M N 4.212 123.536 119.600 -0.459 0.000 2.235 133 M HA 0.101 4.581 4.480 0.001 0.000 0.351 133 M C 0.213 176.271 176.300 -0.404 0.000 1.178 133 M CA 0.010 54.799 55.300 -0.852 0.000 1.143 133 M CB 1.003 33.262 32.600 -0.569 0.000 1.530 133 M HN 0.111 nan 8.290 nan 0.000 0.461 134 V N 2.694 122.401 119.914 -0.344 0.000 2.868 134 V HA 0.174 4.294 4.120 0.001 0.000 0.227 134 V C 0.317 176.353 176.094 -0.096 0.000 1.136 134 V CA 0.514 62.722 62.300 -0.153 0.000 1.206 134 V CB -0.009 31.763 31.823 -0.085 0.000 0.997 134 V HN 0.759 nan 8.190 nan 0.000 0.505 135 N N 1.205 119.869 118.700 -0.059 0.000 2.399 135 N HA 0.561 5.301 4.740 0.001 0.000 0.295 135 N C -1.150 174.344 175.510 -0.028 0.000 1.048 135 N CA -0.235 52.806 53.050 -0.016 0.000 0.886 135 N CB 1.865 40.383 38.487 0.051 0.000 1.185 135 N HN 0.187 nan 8.380 nan 0.000 0.487 136 L N 3.091 124.303 121.223 -0.019 0.000 2.319 136 L HA 0.588 4.928 4.340 0.001 0.000 0.281 136 L C -1.399 175.501 176.870 0.049 0.000 1.005 136 L CA -0.526 54.323 54.840 0.015 0.000 0.828 136 L CB 0.638 42.668 42.059 -0.048 0.000 1.227 136 L HN 0.395 nan 8.230 nan 0.000 0.415 137 I N 4.043 124.622 120.570 0.014 0.000 2.328 137 I HA 0.369 4.539 4.170 0.001 0.000 0.287 137 I C 0.246 176.350 176.117 -0.023 0.000 1.012 137 I CA 0.113 61.383 61.300 -0.049 0.000 1.195 137 I CB 1.587 39.548 38.000 -0.064 0.000 1.350 137 I HN 0.635 nan 8.210 nan 0.000 0.464 138 S N 6.352 122.057 115.700 0.008 0.000 2.420 138 S HA 0.505 4.975 4.470 0.001 0.000 0.313 138 S C -0.398 174.178 174.600 -0.040 0.000 1.079 138 S CA -0.566 57.662 58.200 0.046 0.000 1.104 138 S CB 0.388 63.769 63.200 0.302 0.000 0.969 138 S HN 0.320 nan 8.310 nan 0.000 0.471 139 V N 5.219 125.052 119.914 -0.135 0.000 2.270 139 V HA 0.550 4.670 4.120 0.001 0.000 0.263 139 V C 1.271 177.405 176.094 0.066 0.000 1.066 139 V CA 0.044 62.289 62.300 -0.090 0.000 0.857 139 V CB -0.141 31.540 31.823 -0.237 0.000 1.099 139 V HN 1.226 nan 8.190 nan 0.000 0.476 140 G N 3.463 112.337 108.800 0.122 0.000 2.160 140 G HA2 -0.159 3.801 3.960 0.001 0.000 0.244 140 G HA3 -0.159 3.801 3.960 0.001 0.000 0.244 140 G C 0.520 175.481 174.900 0.101 0.000 1.022 140 G CA -0.087 45.164 45.100 0.252 0.000 0.741 140 G HN 1.199 nan 8.290 nan 0.000 0.508 141 G N -1.115 107.655 108.800 -0.051 0.000 2.606 141 G HA2 0.523 4.484 3.960 0.001 0.000 0.252 141 G HA3 0.523 4.484 3.960 0.001 0.000 0.252 141 G C 0.053 174.713 174.900 -0.400 0.000 1.206 141 G CA -0.320 44.599 45.100 -0.301 0.000 0.861 141 G HN 0.432 nan 8.290 nan 0.000 0.561 142 Q N 0.138 119.596 119.800 -0.570 0.000 2.706 142 Q HA 0.254 4.595 4.340 0.001 0.000 0.250 142 Q C 0.621 176.287 176.000 -0.557 0.000 1.120 142 Q CA -0.556 54.985 55.803 -0.437 0.000 0.972 142 Q CB 0.755 29.297 28.738 -0.326 0.000 1.173 142 Q HN 0.648 nan 8.270 nan 0.000 0.522 143 H N 0.676 119.520 119.070 -0.376 0.000 2.518 143 H HA -0.037 4.520 4.556 0.001 0.000 0.289 143 H C 0.491 175.474 175.328 -0.576 0.000 1.051 143 H CA 0.959 56.586 56.048 -0.703 0.000 1.280 143 H CB 0.667 29.568 29.762 -1.435 0.000 1.380 143 H HN 0.444 nan 8.280 nan 0.000 0.566 144 Q N -0.231 119.431 119.800 -0.231 0.000 2.135 144 Q HA 0.254 4.595 4.340 0.001 0.000 0.222 144 Q C 1.034 176.879 176.000 -0.258 0.000 0.808 144 Q CA 0.338 56.038 55.803 -0.172 0.000 1.049 144 Q CB 1.454 30.138 28.738 -0.089 0.000 1.168 144 Q HN 0.522 nan 8.270 nan 0.000 0.483 145 G N 0.928 109.671 108.800 -0.095 0.000 2.593 145 G HA2 -0.218 3.742 3.960 0.001 0.000 0.237 145 G HA3 -0.218 3.742 3.960 0.001 0.000 0.237 145 G C -0.358 174.671 174.900 0.215 0.000 1.312 145 G CA -0.235 44.925 45.100 0.101 0.000 0.896 145 G HN 0.617 nan 8.290 nan 0.000 0.574 146 V N -4.113 115.980 119.914 0.298 0.000 3.114 146 V HA 0.882 5.002 4.120 0.001 0.000 0.308 146 V C -0.670 175.414 176.094 -0.018 0.000 1.168 146 V CA -0.339 62.108 62.300 0.244 0.000 1.015 146 V CB 2.151 34.113 31.823 0.232 0.000 1.050 146 V HN 2.152 nan 8.190 nan 0.000 0.433 147 F N 2.266 122.042 119.950 -0.291 0.000 2.872 147 F HA 0.855 5.383 4.527 0.001 0.000 0.363 147 F C -0.026 175.591 175.800 -0.306 0.000 1.357 147 F CA 0.436 58.014 58.000 -0.704 0.000 1.174 147 F CB 0.766 39.511 39.000 -0.425 0.000 1.860 147 F HN 1.357 nan 8.300 nan 0.000 0.615 148 G N 2.361 110.951 108.800 -0.350 0.000 2.340 148 G HA2 0.422 4.382 3.960 0.001 0.000 0.300 148 G HA3 0.422 4.382 3.960 0.001 0.000 0.300 148 G C -2.455 172.497 174.900 0.086 0.000 1.488 148 G CA -1.005 44.014 45.100 -0.134 0.000 0.878 148 G HN 0.348 nan 8.290 nan 0.000 0.618 149 L N 0.816 122.069 121.223 0.048 0.000 2.334 149 L HA 0.567 4.908 4.340 0.001 0.000 0.275 149 L C -2.047 174.832 176.870 0.015 0.000 1.036 149 L CA -1.851 53.023 54.840 0.056 0.000 0.807 149 L CB 1.821 43.897 42.059 0.027 0.000 1.231 149 L HN 0.268 nan 8.230 nan 0.000 0.438 150 P HA 0.027 nan 4.420 nan 0.000 0.260 150 P C -0.348 176.942 177.300 -0.016 0.000 1.172 150 P CA 0.050 63.140 63.100 -0.016 0.000 0.760 150 P CB 0.316 32.007 31.700 -0.016 0.000 0.773 151 R N -0.153 120.333 120.500 -0.023 0.000 3.875 151 R HA -0.181 4.159 4.340 0.001 0.000 0.321 151 R C -0.378 175.913 176.300 -0.015 0.000 1.196 151 R CA 0.497 56.585 56.100 -0.019 0.000 0.868 151 R CB -2.665 27.625 30.300 -0.017 0.000 1.333 151 R HN 0.493 nan 8.270 nan 0.000 0.522 152 c N 1.513 120.104 118.600 -0.015 0.000 3.094 152 c HA 0.311 4.881 4.570 0.001 0.000 0.262 152 c C -2.041 172.037 174.090 -0.020 0.000 1.459 152 c CA -1.661 54.658 56.329 -0.016 0.000 1.570 152 c CB -0.011 42.489 42.510 -0.017 0.000 2.056 152 c HN 0.141 nan 8.230 nan 0.000 0.499 153 P HA 0.121 nan 4.420 nan 0.000 0.262 153 P C 0.868 178.160 177.300 -0.012 0.000 1.182 153 P CA 0.798 63.892 63.100 -0.010 0.000 0.761 153 P CB 0.667 32.364 31.700 -0.005 0.000 0.795 154 G N 2.627 111.415 108.800 -0.019 0.000 2.623 154 G HA2 -0.121 3.839 3.960 0.001 0.000 0.214 154 G HA3 -0.121 3.839 3.960 0.001 0.000 0.214 154 G C 1.056 175.954 174.900 -0.004 0.000 1.138 154 G CA 0.105 45.189 45.100 -0.027 0.000 0.794 154 G HN 0.386 nan 8.290 nan 0.000 0.535 155 E N 1.400 121.603 120.200 0.006 0.000 2.033 155 E HA -0.146 4.205 4.350 0.001 0.000 0.199 155 E C 2.409 179.020 176.600 0.018 0.000 1.011 155 E CA 1.698 58.106 56.400 0.013 0.000 0.815 155 E CB -0.325 29.383 29.700 0.014 0.000 0.755 155 E HN 0.463 nan 8.360 nan 0.000 0.451 156 S N -1.073 114.637 115.700 0.017 0.000 2.588 156 S HA 0.361 4.831 4.470 0.001 0.000 0.245 156 S C -0.000 174.618 174.600 0.030 0.000 1.021 156 S CA -0.371 57.842 58.200 0.022 0.000 1.006 156 S CB 0.281 63.489 63.200 0.014 0.000 0.830 156 S HN 0.034 nan 8.310 nan 0.000 0.468 157 S N 0.439 116.162 115.700 0.037 0.000 2.736 157 S HA 0.321 4.791 4.470 0.001 0.000 0.285 157 S C 0.304 174.948 174.600 0.073 0.000 1.163 157 S CA -0.636 57.593 58.200 0.049 0.000 1.025 157 S CB 0.850 64.064 63.200 0.023 0.000 1.030 157 S HN 0.548 nan 8.310 nan 0.000 0.486 158 H N 5.956 125.034 119.070 0.013 0.000 2.357 158 H HA -0.057 4.499 4.556 0.001 0.000 0.301 158 H C 1.614 176.975 175.328 0.054 0.000 1.082 158 H CA 2.231 58.295 56.048 0.026 0.000 1.342 158 H CB 0.212 29.976 29.762 0.003 0.000 1.389 158 H HN 0.762 nan 8.280 nan 0.000 0.511 159 I N 0.177 120.716 120.570 -0.052 0.000 2.179 159 I HA -0.231 3.939 4.170 0.001 0.000 0.242 159 I C 2.835 178.932 176.117 -0.034 0.000 1.088 159 I CA 0.697 61.956 61.300 -0.067 0.000 1.357 159 I CB -2.054 35.949 38.000 0.004 0.000 1.051 159 I HN 0.268 nan 8.210 nan 0.000 0.409 160 c N 1.516 120.101 118.600 -0.025 0.000 2.413 160 c HA -0.193 4.377 4.570 0.001 0.000 0.276 160 c C 2.661 176.715 174.090 -0.060 0.000 1.248 160 c CA 1.593 57.903 56.329 -0.032 0.000 1.742 160 c CB -1.188 41.306 42.510 -0.027 0.000 2.017 160 c HN 0.579 nan 8.230 nan 0.000 0.481 161 D N -0.464 119.897 120.400 -0.065 0.000 2.144 161 D HA -0.117 4.523 4.640 0.001 0.000 0.200 161 D C 1.835 178.097 176.300 -0.063 0.000 0.978 161 D CA 0.846 54.800 54.000 -0.078 0.000 0.833 161 D CB -0.342 40.438 40.800 -0.034 0.000 0.961 161 D HN 0.446 nan 8.370 nan 0.000 0.470 162 F N 1.152 120.962 119.950 -0.233 0.000 2.102 162 F HA -0.105 4.423 4.527 0.001 0.000 0.298 162 F C 2.117 177.856 175.800 -0.103 0.000 1.105 162 F CA 1.244 59.129 58.000 -0.192 0.000 1.239 162 F CB -0.423 38.403 39.000 -0.290 0.000 0.991 162 F HN -0.059 nan 8.300 nan 0.000 0.474 163 I N 1.081 121.593 120.570 -0.098 0.000 2.091 163 I HA -0.413 3.757 4.170 0.001 0.000 0.239 163 I C 2.727 178.729 176.117 -0.192 0.000 1.061 163 I CA 2.184 63.386 61.300 -0.163 0.000 1.317 163 I CB -0.827 37.135 38.000 -0.064 0.000 1.031 163 I HN 0.188 nan 8.210 nan 0.000 0.401 164 R N 1.992 122.405 120.500 -0.146 0.000 2.083 164 R HA -0.184 4.156 4.340 0.001 0.000 0.237 164 R C 2.014 178.355 176.300 0.069 0.000 1.137 164 R CA 1.568 57.632 56.100 -0.061 0.000 0.951 164 R CB -0.684 29.315 30.300 -0.502 0.000 0.851 164 R HN 0.301 nan 8.270 nan 0.000 0.434 165 K N 0.613 121.004 120.400 -0.015 0.000 2.442 165 K HA -0.049 4.272 4.320 0.001 0.000 0.198 165 K C 1.706 178.301 176.600 -0.007 0.000 1.042 165 K CA 1.626 58.007 56.287 0.158 0.000 0.958 165 K CB 0.104 32.659 32.500 0.092 0.000 0.766 165 K HN 0.580 nan 8.250 nan 0.000 0.474 166 T N -2.066 112.356 114.554 -0.221 0.000 3.023 166 T HA 0.128 4.479 4.350 0.001 0.000 0.249 166 T C 1.627 176.222 174.700 -0.174 0.000 1.050 166 T CA -0.137 61.778 62.100 -0.309 0.000 1.088 166 T CB -0.073 68.365 68.868 -0.716 0.000 0.946 166 T HN 0.027 nan 8.240 nan 0.000 0.480 167 L N 1.766 122.885 121.223 -0.173 0.000 2.622 167 L HA 0.106 4.446 4.340 0.001 0.000 0.233 167 L C 1.977 178.718 176.870 -0.214 0.000 1.156 167 L CA 0.109 54.799 54.840 -0.251 0.000 0.866 167 L CB -0.777 41.008 42.059 -0.457 0.000 0.980 167 L HN 0.252 nan 8.230 nan 0.000 0.448 168 N N 1.173 119.873 118.700 -0.001 0.000 2.166 168 N HA -0.162 4.579 4.740 0.001 0.000 0.186 168 N C 2.011 177.573 175.510 0.088 0.000 1.019 168 N CA 1.489 54.616 53.050 0.127 0.000 0.856 168 N CB -0.112 38.590 38.487 0.359 0.000 0.993 168 N HN 0.355 nan 8.380 nan 0.000 0.426 169 A N 0.745 123.589 122.820 0.040 0.000 1.933 169 A HA 0.030 4.351 4.320 0.001 0.000 0.218 169 A C 2.389 179.956 177.584 -0.029 0.000 1.175 169 A CA 1.855 53.909 52.037 0.029 0.000 0.628 169 A CB -1.062 17.942 19.000 0.007 0.000 0.814 169 A HN 0.364 nan 8.150 nan 0.000 0.444 170 G N -0.667 108.075 108.800 -0.097 0.000 2.424 170 G HA2 0.097 4.057 3.960 0.001 0.000 0.214 170 G HA3 0.097 4.057 3.960 0.001 0.000 0.214 170 G C 1.791 176.580 174.900 -0.186 0.000 1.202 170 G CA 1.244 46.263 45.100 -0.134 0.000 0.793 170 G HN 0.786 nan 8.290 nan 0.000 0.534 171 A N -0.039 122.575 122.820 -0.343 0.000 1.948 171 A HA -0.053 4.267 4.320 0.001 0.000 0.220 171 A C 2.036 179.405 177.584 -0.357 0.000 1.177 171 A CA 1.533 53.281 52.037 -0.481 0.000 0.636 171 A CB -0.556 17.915 19.000 -0.882 0.000 0.815 171 A HN 0.442 nan 8.150 nan 0.000 0.449 172 Y N -0.163 120.161 120.300 0.040 0.000 2.468 172 Y HA 0.177 4.728 4.550 0.000 0.000 0.268 172 Y C 0.896 176.754 175.900 -0.070 0.000 1.177 172 Y CA -1.063 57.067 58.100 0.049 0.000 1.265 172 Y CB -0.418 38.101 38.460 0.097 0.000 1.103 172 Y HN 0.340 nan 8.280 nan 0.000 0.522 173 N N 1.890 120.606 118.700 0.026 0.000 2.483 173 N HA -0.069 4.672 4.740 0.001 0.000 0.264 173 N C 1.346 176.867 175.510 0.019 0.000 1.197 173 N CA 0.215 53.257 53.050 -0.014 0.000 0.927 173 N CB 0.828 39.299 38.487 -0.026 0.000 1.065 173 N HN 0.289 nan 8.380 nan 0.000 0.461 174 K N 3.533 123.943 120.400 0.017 0.000 2.059 174 K HA -0.247 4.073 4.320 0.001 0.000 0.212 174 K C 1.620 178.248 176.600 0.048 0.000 1.050 174 K CA 1.998 58.316 56.287 0.052 0.000 0.927 174 K CB -0.184 32.345 32.500 0.048 0.000 0.714 174 K HN 0.688 nan 8.250 nan 0.000 0.447 175 A N 0.956 123.793 122.820 0.027 0.000 1.930 175 A HA -0.109 4.211 4.320 0.001 0.000 0.217 175 A C 2.015 179.615 177.584 0.025 0.000 1.175 175 A CA 1.198 53.249 52.037 0.024 0.000 0.627 175 A CB -0.375 18.631 19.000 0.011 0.000 0.815 175 A HN 0.288 nan 8.150 nan 0.000 0.443 176 I N -0.313 120.266 120.570 0.015 0.000 2.252 176 I HA -0.184 3.986 4.170 0.001 0.000 0.245 176 I C 2.540 178.675 176.117 0.030 0.000 1.102 176 I CA 1.129 62.433 61.300 0.008 0.000 1.385 176 I CB -1.391 36.590 38.000 -0.031 0.000 1.064 176 I HN 0.356 nan 8.210 nan 0.000 0.414 177 Q N 0.950 120.782 119.800 0.054 0.000 2.152 177 Q HA -0.226 4.114 4.340 0.001 0.000 0.206 177 Q C 1.847 177.901 176.000 0.091 0.000 0.985 177 Q CA 1.596 57.456 55.803 0.096 0.000 0.863 177 Q CB -0.162 28.667 28.738 0.152 0.000 0.904 177 Q HN 0.619 nan 8.270 nan 0.000 0.422 178 E N -0.851 119.394 120.200 0.076 0.000 2.474 178 E HA 0.032 4.382 4.350 0.001 0.000 0.194 178 E C 1.411 178.051 176.600 0.066 0.000 1.041 178 E CA -0.029 56.413 56.400 0.069 0.000 0.874 178 E CB 0.352 30.090 29.700 0.063 0.000 0.914 178 E HN 0.169 nan 8.360 nan 0.000 0.498 179 R N -0.116 120.427 120.500 0.073 0.000 2.404 179 R HA 0.205 4.545 4.340 0.001 0.000 0.237 179 R C -0.334 176.058 176.300 0.152 0.000 0.907 179 R CA -0.154 56.008 56.100 0.102 0.000 1.063 179 R CB 0.773 31.122 30.300 0.081 0.000 1.134 179 R HN -0.053 nan 8.270 nan 0.000 0.529 180 L N 0.821 122.105 121.223 0.101 0.000 2.343 180 L HA 0.244 4.584 4.340 0.001 0.000 0.278 180 L C 0.923 177.807 176.870 0.024 0.000 0.996 180 L CA -0.229 54.664 54.840 0.088 0.000 0.831 180 L CB 1.892 43.976 42.059 0.043 0.000 1.232 180 L HN -0.233 nan 8.230 nan 0.000 0.413 181 V N 3.553 123.472 119.914 0.009 0.000 2.255 181 V HA -0.300 3.820 4.120 0.001 0.000 0.247 181 V C 1.942 177.940 176.094 -0.160 0.000 1.051 181 V CA 2.229 64.520 62.300 -0.016 0.000 1.018 181 V CB -0.614 31.229 31.823 0.033 0.000 0.641 181 V HN 0.937 nan 8.190 nan 0.000 0.445 182 Q N 0.726 120.386 119.800 -0.234 0.000 2.112 182 Q HA -0.184 4.157 4.340 0.001 0.000 0.206 182 Q C 2.287 178.047 176.000 -0.400 0.000 0.987 182 Q CA 2.052 57.566 55.803 -0.483 0.000 0.858 182 Q CB -0.745 27.872 28.738 -0.202 0.000 0.905 182 Q HN 0.639 nan 8.270 nan 0.000 0.420 183 A N 1.089 123.802 122.820 -0.179 0.000 2.024 183 A HA -0.249 4.072 4.320 0.001 0.000 0.220 183 A C 1.786 179.416 177.584 0.076 0.000 1.164 183 A CA 1.565 53.554 52.037 -0.080 0.000 0.643 183 A CB -0.437 18.509 19.000 -0.089 0.000 0.806 183 A HN 0.404 nan 8.150 nan 0.000 0.451 184 E N -1.673 118.563 120.200 0.059 0.000 2.409 184 E HA -0.133 4.217 4.350 0.001 0.000 0.198 184 E C 0.419 177.312 176.600 0.487 0.000 1.024 184 E CA 1.123 57.684 56.400 0.269 0.000 0.861 184 E CB -0.119 29.720 29.700 0.232 0.000 0.788 184 E HN 1.036 nan 8.360 nan 0.000 0.521 185 Y N -3.673 116.880 120.300 0.422 0.000 2.738 185 Y HA 0.247 4.798 4.550 0.001 0.000 0.249 185 Y C -0.358 175.761 175.900 0.365 0.000 1.157 185 Y CA -1.339 56.992 58.100 0.385 0.000 1.189 185 Y CB -0.772 37.887 38.460 0.331 0.000 1.262 185 Y HN -0.007 nan 8.280 nan 0.000 0.554 186 W N 4.255 125.676 121.300 0.202 0.000 2.304 186 W HA 0.297 4.957 4.660 0.001 0.000 0.313 186 W C -1.147 175.589 176.519 0.362 0.000 1.323 186 W CA 0.214 57.689 57.345 0.217 0.000 1.223 186 W CB 0.388 29.866 29.460 0.031 0.000 1.237 186 W HN 0.392 nan 8.180 nan 0.000 0.535 187 H N 5.369 124.306 119.070 -0.223 0.000 2.762 187 H HA 0.069 4.626 4.556 0.001 0.000 0.310 187 H C -0.928 174.162 175.328 -0.397 0.000 1.004 187 H CA -0.712 55.054 56.048 -0.470 0.000 1.267 187 H CB 0.803 30.093 29.762 -0.786 0.000 1.437 187 H HN 0.265 nan 8.280 nan 0.000 0.498 188 D N 7.253 127.648 120.400 -0.007 0.000 2.339 188 D HA 0.066 4.706 4.640 0.001 0.000 0.241 188 D C -1.599 174.541 176.300 -0.267 0.000 1.183 188 D CA -2.464 51.361 54.000 -0.291 0.000 0.859 188 D CB 1.886 42.835 40.800 0.249 0.000 1.067 188 D HN 0.397 nan 8.370 nan 0.000 0.484 189 P HA -0.023 nan 4.420 nan 0.000 0.224 189 P C 1.735 178.916 177.300 -0.198 0.000 1.157 189 P CA 0.429 63.353 63.100 -0.294 0.000 0.799 189 P CB 0.659 32.138 31.700 -0.369 0.000 0.809 190 I N -0.334 120.069 120.570 -0.279 0.000 2.202 190 I HA -0.111 4.059 4.170 0.001 0.000 0.242 190 I C 1.686 177.791 176.117 -0.020 0.000 1.091 190 I CA 0.995 62.227 61.300 -0.114 0.000 1.368 190 I CB -0.254 37.702 38.000 -0.074 0.000 1.058 190 I HN -0.143 nan 8.210 nan 0.000 0.410 191 R N 1.315 121.823 120.500 0.013 0.000 3.050 191 R HA 0.151 4.491 4.340 0.001 0.000 0.275 191 R C 0.597 176.961 176.300 0.107 0.000 1.373 191 R CA -0.103 56.041 56.100 0.074 0.000 1.612 191 R CB -0.250 30.120 30.300 0.117 0.000 1.218 191 R HN 0.177 nan 8.270 nan 0.000 0.621 192 E N 0.450 120.715 120.200 0.108 0.000 2.204 192 E HA -0.140 4.210 4.350 0.001 0.000 0.194 192 E C 0.364 177.052 176.600 0.148 0.000 0.989 192 E CA 1.162 57.680 56.400 0.197 0.000 0.824 192 E CB 0.384 30.205 29.700 0.202 0.000 0.756 192 E HN 0.490 nan 8.360 nan 0.000 0.477 193 D N 0.051 120.489 120.400 0.064 0.000 2.178 193 D HA -0.105 4.536 4.640 0.001 0.000 0.202 193 D C 1.772 178.034 176.300 -0.062 0.000 0.974 193 D CA 0.680 54.677 54.000 -0.006 0.000 0.841 193 D CB 0.032 40.831 40.800 -0.002 0.000 0.953 193 D HN 0.271 nan 8.370 nan 0.000 0.478 194 I N 0.094 120.656 120.570 -0.013 0.000 2.315 194 I HA -0.273 3.898 4.170 0.001 0.000 0.248 194 I C 2.235 178.179 176.117 -0.287 0.000 1.117 194 I CA 0.722 62.008 61.300 -0.023 0.000 1.404 194 I CB -0.143 37.910 38.000 0.089 0.000 1.071 194 I HN 0.041 nan 8.210 nan 0.000 0.419 195 Y N 2.028 122.080 120.300 -0.414 0.000 2.200 195 Y HA -0.174 4.377 4.550 0.001 0.000 0.290 195 Y C 2.562 178.272 175.900 -0.316 0.000 1.137 195 Y CA 1.337 59.105 58.100 -0.554 0.000 1.163 195 Y CB -0.356 38.014 38.460 -0.150 0.000 0.988 195 Y HN -0.046 nan 8.280 nan 0.000 0.518 196 R N 0.099 120.257 120.500 -0.570 0.000 2.081 196 R HA -0.131 4.210 4.340 0.001 0.000 0.235 196 R C 1.623 177.646 176.300 -0.461 0.000 1.131 196 R CA 1.419 57.167 56.100 -0.586 0.000 0.960 196 R CB -0.342 29.787 30.300 -0.286 0.000 0.856 196 R HN 0.393 nan 8.270 nan 0.000 0.436 197 N N -0.370 118.063 118.700 -0.445 0.000 2.446 197 N HA -0.056 4.684 4.740 0.001 0.000 0.179 197 N C 1.090 176.214 175.510 -0.644 0.000 1.054 197 N CA 0.943 53.673 53.050 -0.533 0.000 0.905 197 N CB 0.133 38.249 38.487 -0.618 0.000 0.973 197 N HN 0.395 nan 8.380 nan 0.000 0.448 198 H N -1.418 117.533 119.070 -0.198 0.000 3.058 198 H HA 0.199 4.756 4.556 0.000 0.000 0.258 198 H C 0.200 175.552 175.328 0.040 0.000 1.015 198 H CA -0.097 55.914 56.048 -0.063 0.000 1.210 198 H CB 0.351 30.112 29.762 -0.002 0.000 1.481 198 H HN -0.039 nan 8.280 nan 0.000 0.492 199 S N 2.187 117.914 115.700 0.045 0.000 2.465 199 S HA 0.092 4.563 4.470 0.001 0.000 0.280 199 S C 1.602 176.270 174.600 0.113 0.000 1.232 199 S CA -0.579 57.729 58.200 0.180 0.000 1.066 199 S CB -0.157 63.121 63.200 0.131 0.000 0.929 199 S HN 0.424 nan 8.310 nan 0.000 0.494 200 I N 2.806 123.493 120.570 0.195 0.000 3.578 200 I HA 0.238 4.408 4.170 0.001 0.000 0.295 200 I C 1.037 177.304 176.117 0.250 0.000 1.280 200 I CA 0.511 61.915 61.300 0.173 0.000 1.347 200 I CB -0.138 37.962 38.000 0.167 0.000 1.051 200 I HN 0.608 nan 8.210 nan 0.000 0.460 201 F N 0.948 120.967 119.950 0.116 0.000 2.199 201 F HA 0.267 4.794 4.527 0.000 0.000 0.244 201 F C 1.657 177.538 175.800 0.134 0.000 1.027 201 F CA 0.181 58.253 58.000 0.119 0.000 1.207 201 F CB -0.455 38.629 39.000 0.141 0.000 1.500 201 F HN -0.098 nan 8.300 nan 0.000 0.622 202 L N 1.697 122.897 121.223 -0.038 0.000 2.013 202 L HA -0.095 4.246 4.340 0.001 0.000 0.212 202 L C 2.393 179.205 176.870 -0.096 0.000 1.073 202 L CA 2.476 57.228 54.840 -0.147 0.000 0.753 202 L CB -1.254 40.933 42.059 0.212 0.000 0.890 202 L HN 0.354 nan 8.230 nan 0.000 0.432 203 A N -1.196 121.581 122.820 -0.072 0.000 1.972 203 A HA -0.281 4.040 4.320 0.001 0.000 0.219 203 A C 2.039 179.548 177.584 -0.125 0.000 1.169 203 A CA 1.914 53.813 52.037 -0.231 0.000 0.635 203 A CB -0.883 17.827 19.000 -0.483 0.000 0.810 203 A HN 0.616 nan 8.150 nan 0.000 0.446 204 D N 0.347 120.702 120.400 -0.074 0.000 2.091 204 D HA -0.134 4.506 4.640 0.001 0.000 0.199 204 D C 1.814 178.171 176.300 0.095 0.000 0.980 204 D CA 1.608 55.622 54.000 0.022 0.000 0.831 204 D CB -0.324 40.527 40.800 0.085 0.000 0.987 204 D HN 0.560 nan 8.370 nan 0.000 0.460 205 I N -2.204 118.313 120.570 -0.087 0.000 3.001 205 I HA 0.023 4.194 4.170 0.001 0.000 0.268 205 I C 0.768 176.876 176.117 -0.016 0.000 1.267 205 I CA 0.858 62.072 61.300 -0.144 0.000 1.472 205 I CB -0.282 37.473 38.000 -0.409 0.000 1.089 205 I HN -0.145 nan 8.210 nan 0.000 0.468 206 N N 1.535 120.240 118.700 0.008 0.000 2.268 206 N HA 0.034 4.775 4.740 0.001 0.000 0.204 206 N C -0.176 175.378 175.510 0.072 0.000 1.124 206 N CA 0.124 53.226 53.050 0.087 0.000 0.838 206 N CB 0.115 38.668 38.487 0.110 0.000 0.994 206 N HN 0.322 nan 8.380 nan 0.000 0.489 207 Q N -0.381 119.462 119.800 0.072 0.000 2.468 207 Q HA -0.205 4.136 4.340 0.001 0.000 0.289 207 Q C -0.108 175.890 176.000 -0.003 0.000 1.299 207 Q CA 0.559 56.387 55.803 0.041 0.000 0.838 207 Q CB -1.468 27.298 28.738 0.047 0.000 1.195 207 Q HN 0.475 nan 8.270 nan 0.000 0.456 208 E N -0.046 120.131 120.200 -0.038 0.000 2.435 208 E HA -0.021 4.330 4.350 0.001 0.000 0.195 208 E C 0.601 177.147 176.600 -0.091 0.000 1.029 208 E CA 0.467 56.824 56.400 -0.071 0.000 0.865 208 E CB 0.239 29.845 29.700 -0.156 0.000 0.833 208 E HN 0.300 nan 8.360 nan 0.000 0.510 209 R N -0.090 120.357 120.500 -0.088 0.000 2.903 209 R HA 0.348 4.688 4.340 0.001 0.000 0.363 209 R C -0.385 175.874 176.300 -0.069 0.000 1.161 209 R CA 0.249 56.296 56.100 -0.088 0.000 1.109 209 R CB 1.184 31.421 30.300 -0.105 0.000 1.399 209 R HN 0.112 nan 8.270 nan 0.000 0.587 210 G N -0.355 108.412 108.800 -0.055 0.000 2.712 210 G HA2 -0.190 3.771 3.960 0.001 0.000 0.686 210 G HA3 -0.190 3.771 3.960 0.001 0.000 0.686 210 G C -0.783 174.083 174.900 -0.057 0.000 1.181 210 G CA -1.074 43.994 45.100 -0.053 0.000 0.762 210 G HN 0.081 nan 8.290 nan 0.000 0.641 211 V N 2.969 122.852 119.914 -0.052 0.000 2.470 211 V HA 0.262 4.382 4.120 0.001 0.000 0.276 211 V C 0.860 176.898 176.094 -0.092 0.000 1.040 211 V CA -0.506 61.762 62.300 -0.054 0.000 1.008 211 V CB 1.415 33.215 31.823 -0.039 0.000 0.990 211 V HN 0.780 nan 8.190 nan 0.000 0.477 212 N N 4.201 122.819 118.700 -0.137 0.000 2.420 212 N HA 0.073 4.814 4.740 0.001 0.000 0.249 212 N C 1.040 176.457 175.510 -0.156 0.000 1.033 212 N CA -0.048 52.846 53.050 -0.260 0.000 0.944 212 N CB 1.191 39.282 38.487 -0.661 0.000 1.113 212 N HN 0.826 nan 8.380 nan 0.000 0.502 213 E N 2.407 122.540 120.200 -0.111 0.000 2.070 213 E HA -0.245 4.105 4.350 0.001 0.000 0.197 213 E C 1.320 177.909 176.600 -0.019 0.000 1.004 213 E CA 1.879 58.247 56.400 -0.053 0.000 0.805 213 E CB 0.165 29.836 29.700 -0.049 0.000 0.744 213 E HN 0.751 nan 8.360 nan 0.000 0.451 214 S N -0.528 115.154 115.700 -0.029 0.000 2.399 214 S HA -0.173 4.298 4.470 0.001 0.000 0.231 214 S C 1.953 176.652 174.600 0.165 0.000 1.022 214 S CA 0.850 59.076 58.200 0.044 0.000 0.983 214 S CB -0.568 62.655 63.200 0.038 0.000 0.803 214 S HN 0.305 nan 8.310 nan 0.000 0.480 215 Y N 2.283 122.573 120.300 -0.018 0.000 2.181 215 Y HA 0.047 4.597 4.550 0.001 0.000 0.288 215 Y C 2.582 178.462 175.900 -0.034 0.000 1.146 215 Y CA 0.751 58.838 58.100 -0.022 0.000 1.164 215 Y CB -0.941 37.506 38.460 -0.023 0.000 0.982 215 Y HN 0.363 nan 8.280 nan 0.000 0.515 216 K N 0.633 121.116 120.400 0.138 0.000 2.002 216 K HA -0.220 4.101 4.320 0.001 0.000 0.209 216 K C 2.316 178.927 176.600 0.017 0.000 1.048 216 K CA 1.769 58.084 56.287 0.046 0.000 0.930 216 K CB -0.145 32.365 32.500 0.016 0.000 0.714 216 K HN 0.156 nan 8.250 nan 0.000 0.438 217 K N 0.282 120.695 120.400 0.022 0.000 2.057 217 K HA -0.155 4.166 4.320 0.001 0.000 0.207 217 K C 1.710 178.312 176.600 0.005 0.000 1.049 217 K CA 1.665 57.956 56.287 0.007 0.000 0.931 217 K CB -0.036 32.469 32.500 0.009 0.000 0.714 217 K HN 0.133 nan 8.250 nan 0.000 0.440 218 N N 1.077 119.791 118.700 0.023 0.000 2.120 218 N HA -0.165 4.576 4.740 0.001 0.000 0.188 218 N C 1.728 177.216 175.510 -0.037 0.000 1.024 218 N CA 0.913 53.967 53.050 0.006 0.000 0.852 218 N CB -0.261 38.247 38.487 0.036 0.000 1.003 218 N HN 0.168 nan 8.380 nan 0.000 0.424 219 L N 0.849 122.042 121.223 -0.051 0.000 2.072 219 L HA 0.085 4.425 4.340 0.001 0.000 0.205 219 L C 2.048 178.864 176.870 -0.089 0.000 1.079 219 L CA 1.216 55.992 54.840 -0.107 0.000 0.752 219 L CB -0.315 41.671 42.059 -0.122 0.000 0.906 219 L HN 0.083 nan 8.230 nan 0.000 0.436 220 M N -1.070 118.498 119.600 -0.055 0.000 2.446 220 M HA -0.122 4.359 4.480 0.001 0.000 0.263 220 M C 2.073 178.350 176.300 -0.039 0.000 1.066 220 M CA 1.215 56.490 55.300 -0.042 0.000 1.087 220 M CB -0.532 32.047 32.600 -0.034 0.000 1.406 220 M HN 0.424 nan 8.290 nan 0.000 0.459 221 A N 0.635 123.430 122.820 -0.042 0.000 2.066 221 A HA 0.101 4.422 4.320 0.001 0.000 0.218 221 A C 1.207 178.759 177.584 -0.052 0.000 1.157 221 A CA 0.361 52.375 52.037 -0.039 0.000 0.670 221 A CB -0.475 18.506 19.000 -0.033 0.000 0.804 221 A HN 0.358 nan 8.150 nan 0.000 0.453 222 L N -0.620 120.560 121.223 -0.071 0.000 2.479 222 L HA 0.045 4.386 4.340 0.001 0.000 0.270 222 L C 1.523 178.366 176.870 -0.045 0.000 1.236 222 L CA -0.450 54.341 54.840 -0.081 0.000 0.823 222 L CB 0.251 42.242 42.059 -0.113 0.000 1.098 222 L HN 0.153 nan 8.230 nan 0.000 0.500 223 K N 0.471 120.852 120.400 -0.033 0.000 2.214 223 K HA 0.184 4.504 4.320 0.001 0.000 0.201 223 K C 0.036 176.646 176.600 0.016 0.000 1.049 223 K CA 0.819 57.102 56.287 -0.006 0.000 0.978 223 K CB 0.165 32.666 32.500 0.002 0.000 0.842 223 K HN 0.267 nan 8.250 nan 0.000 0.474 224 K N 0.125 120.535 120.400 0.018 0.000 2.482 224 K HA 0.296 4.616 4.320 0.001 0.000 0.251 224 K C -1.751 174.869 176.600 0.033 0.000 0.936 224 K CA -0.496 55.804 56.287 0.023 0.000 0.791 224 K CB 1.488 34.022 32.500 0.057 0.000 1.213 224 K HN -0.159 nan 8.250 nan 0.000 0.428 225 F N 4.342 124.169 119.950 -0.204 0.000 2.430 225 F HA 0.455 4.982 4.527 0.001 0.000 0.362 225 F C -1.286 174.298 175.800 -0.360 0.000 1.103 225 F CA -1.435 56.416 58.000 -0.248 0.000 1.045 225 F CB 0.685 39.557 39.000 -0.214 0.000 1.276 225 F HN 0.155 nan 8.300 nan 0.000 0.444 226 V N 7.700 127.424 119.914 -0.318 0.000 2.350 226 V HA 0.360 4.481 4.120 0.001 0.000 0.276 226 V C 0.122 175.922 176.094 -0.489 0.000 1.028 226 V CA -0.363 61.603 62.300 -0.558 0.000 0.860 226 V CB 1.299 32.670 31.823 -0.753 0.000 0.990 226 V HN 0.679 nan 8.190 nan 0.000 0.453 227 M N 5.381 124.621 119.600 -0.601 0.000 2.101 227 M HA 0.460 4.941 4.480 0.001 0.000 0.340 227 M C -0.883 175.421 176.300 0.007 0.000 1.057 227 M CA -0.502 54.592 55.300 -0.342 0.000 0.984 227 M CB 1.816 34.111 32.600 -0.507 0.000 1.560 227 M HN 0.352 nan 8.290 nan 0.000 0.435 228 V N 3.968 123.904 119.914 0.038 0.000 2.383 228 V HA 0.360 4.480 4.120 0.001 0.000 0.275 228 V C -0.091 175.916 176.094 -0.145 0.000 1.036 228 V CA -0.590 61.712 62.300 0.003 0.000 0.889 228 V CB 1.311 33.056 31.823 -0.131 0.000 0.985 228 V HN 0.707 nan 8.190 nan 0.000 0.459 229 K N 4.656 124.931 120.400 -0.210 0.000 2.274 229 K HA 0.528 4.849 4.320 0.001 0.000 0.262 229 K C -1.289 174.976 176.600 -0.558 0.000 0.961 229 K CA -0.602 55.411 56.287 -0.457 0.000 0.833 229 K CB 0.964 32.900 32.500 -0.942 0.000 1.102 229 K HN 0.438 nan 8.250 nan 0.000 0.436 230 F N 5.579 125.398 119.950 -0.218 0.000 2.404 230 F HA 0.125 4.653 4.527 0.000 0.000 0.359 230 F C 1.154 176.831 175.800 -0.206 0.000 1.134 230 F CA -0.768 57.107 58.000 -0.208 0.000 1.160 230 F CB 0.626 39.538 39.000 -0.147 0.000 1.186 230 F HN 0.558 nan 8.300 nan 0.000 0.526 231 L N 2.913 124.074 121.223 -0.103 0.000 2.129 231 L HA -0.252 4.088 4.340 0.001 0.000 0.212 231 L C 1.228 178.057 176.870 -0.068 0.000 1.087 231 L CA 1.652 56.417 54.840 -0.126 0.000 0.757 231 L CB -0.858 41.128 42.059 -0.121 0.000 0.896 231 L HN 0.517 nan 8.230 nan 0.000 0.434 232 N N -1.284 117.405 118.700 -0.019 0.000 2.321 232 N HA 0.052 4.793 4.740 0.001 0.000 0.242 232 N C -0.234 175.266 175.510 -0.015 0.000 1.141 232 N CA -0.176 52.860 53.050 -0.023 0.000 0.864 232 N CB -0.164 38.310 38.487 -0.022 0.000 1.100 232 N HN 0.112 nan 8.380 nan 0.000 0.510 233 D N 0.736 121.137 120.400 0.003 0.000 2.450 233 D HA -0.020 4.620 4.640 0.001 0.000 0.247 233 D C 0.961 177.239 176.300 -0.037 0.000 1.162 233 D CA 0.664 54.665 54.000 0.002 0.000 0.879 233 D CB 0.923 41.750 40.800 0.045 0.000 1.163 233 D HN 0.358 nan 8.370 nan 0.000 0.472 234 T N 0.742 115.267 114.554 -0.048 0.000 2.985 234 T HA 0.081 4.431 4.350 0.001 0.000 0.254 234 T C 1.805 176.463 174.700 -0.070 0.000 1.021 234 T CA -0.258 61.811 62.100 -0.051 0.000 0.957 234 T CB 0.278 69.122 68.868 -0.040 0.000 1.047 234 T HN 0.292 nan 8.240 nan 0.000 0.511 235 I N 1.533 122.034 120.570 -0.114 0.000 2.494 235 I HA 0.202 4.372 4.170 0.001 0.000 0.250 235 I C 0.851 176.861 176.117 -0.179 0.000 1.112 235 I CA 0.382 61.582 61.300 -0.167 0.000 1.438 235 I CB -0.666 37.161 38.000 -0.288 0.000 1.111 235 I HN 0.113 nan 8.210 nan 0.000 0.431 236 V N 3.524 123.310 119.914 -0.213 0.000 2.385 236 V HA 0.181 4.302 4.120 0.001 0.000 0.269 236 V C -0.499 175.550 176.094 -0.075 0.000 1.043 236 V CA -0.351 61.864 62.300 -0.141 0.000 0.906 236 V CB 1.288 33.025 31.823 -0.145 0.000 0.995 236 V HN 0.208 nan 8.190 nan 0.000 0.467 237 D N 7.530 127.910 120.400 -0.034 0.000 2.549 237 D HA 0.442 5.082 4.640 0.001 0.000 0.251 237 D C -2.754 173.539 176.300 -0.011 0.000 1.153 237 D CA -1.927 52.055 54.000 -0.030 0.000 0.861 237 D CB 2.886 43.690 40.800 0.006 0.000 1.207 237 D HN 0.269 nan 8.370 nan 0.000 0.543 238 P HA 0.075 nan 4.420 nan 0.000 0.288 238 P C 1.278 178.463 177.300 -0.192 0.000 1.267 238 P CA -0.621 62.266 63.100 -0.355 0.000 0.815 238 P CB 1.832 32.970 31.700 -0.937 0.000 0.989 239 V N 0.288 120.100 119.914 -0.169 0.000 2.568 239 V HA -0.260 3.861 4.120 0.001 0.000 0.253 239 V C 1.190 177.204 176.094 -0.134 0.000 1.072 239 V CA 2.121 64.344 62.300 -0.129 0.000 1.084 239 V CB -1.833 29.906 31.823 -0.139 0.000 0.676 239 V HN 0.324 nan 8.190 nan 0.000 0.469 240 D N 0.838 121.152 120.400 -0.144 0.000 2.263 240 D HA -0.135 4.505 4.640 0.001 0.000 0.208 240 D C 2.217 178.563 176.300 0.077 0.000 0.971 240 D CA 1.368 55.332 54.000 -0.061 0.000 0.867 240 D CB -0.336 40.420 40.800 -0.074 0.000 0.929 240 D HN 0.536 nan 8.370 nan 0.000 0.492 241 S N -0.042 115.699 115.700 0.069 0.000 2.419 241 S HA -0.207 4.264 4.470 0.001 0.000 0.235 241 S C 1.620 176.275 174.600 0.092 0.000 1.019 241 S CA 0.969 59.247 58.200 0.130 0.000 0.982 241 S CB -0.165 63.107 63.200 0.121 0.000 0.789 241 S HN 0.261 nan 8.310 nan 0.000 0.490 242 E N -1.172 119.070 120.200 0.070 0.000 2.268 242 E HA -0.095 4.255 4.350 0.001 0.000 0.195 242 E C 0.301 177.109 176.600 0.347 0.000 0.995 242 E CA 0.641 57.104 56.400 0.105 0.000 0.836 242 E CB 0.043 29.745 29.700 0.004 0.000 0.763 242 E HN 0.620 nan 8.360 nan 0.000 0.491 243 W N -0.581 120.795 121.300 0.126 0.000 2.862 243 W HA 0.261 4.921 4.660 0.000 0.000 0.426 243 W C -0.460 176.281 176.519 0.370 0.000 0.950 243 W CA -1.175 56.312 57.345 0.235 0.000 2.150 243 W CB -0.357 29.266 29.460 0.272 0.000 1.161 243 W HN -0.048 nan 8.180 nan 0.000 0.696 244 F N -0.222 119.942 119.950 0.356 0.000 3.018 244 F HA -0.203 4.325 4.527 0.000 0.000 0.287 244 F C 1.081 177.020 175.800 0.232 0.000 0.813 244 F CA 0.730 58.895 58.000 0.275 0.000 1.209 244 F CB -1.182 37.945 39.000 0.211 0.000 1.321 244 F HN -0.017 nan 8.300 nan 0.000 0.477 245 G N -0.963 108.084 108.800 0.411 0.000 2.613 245 G HA2 0.645 4.606 3.960 0.001 0.000 0.303 245 G HA3 0.645 4.606 3.960 0.001 0.000 0.303 245 G C -1.289 173.814 174.900 0.340 0.000 1.312 245 G CA -0.155 45.123 45.100 0.297 0.000 1.036 245 G HN 0.273 nan 8.290 nan 0.000 0.513 246 F N -2.903 117.039 119.950 -0.013 0.000 2.944 246 F HA 0.391 4.918 4.527 0.001 0.000 0.324 246 F C -1.497 174.216 175.800 -0.145 0.000 1.151 246 F CA -1.495 56.435 58.000 -0.116 0.000 0.883 246 F CB 0.459 39.427 39.000 -0.052 0.000 1.341 246 F HN 0.469 nan 8.300 nan 0.000 0.456 247 Y N 2.877 122.704 120.300 -0.789 0.000 2.597 247 Y HA 0.220 4.770 4.550 0.001 0.000 0.336 247 Y C 0.880 176.668 175.900 -0.186 0.000 1.216 247 Y CA 0.383 58.182 58.100 -0.500 0.000 1.463 247 Y CB 0.267 38.316 38.460 -0.685 0.000 1.303 247 Y HN 0.373 nan 8.280 nan 0.000 0.576 248 R N 1.982 122.524 120.500 0.071 0.000 2.537 248 R HA 0.094 4.434 4.340 0.001 0.000 0.280 248 R C 0.341 176.671 176.300 0.051 0.000 1.058 248 R CA -0.139 56.000 56.100 0.065 0.000 1.057 248 R CB 0.463 30.790 30.300 0.044 0.000 0.973 248 R HN 0.758 nan 8.270 nan 0.000 0.438 249 S N 2.022 117.763 115.700 0.069 0.000 2.558 249 S HA 0.232 4.702 4.470 0.001 0.000 0.288 249 S C 1.112 175.722 174.600 0.016 0.000 1.318 249 S CA 1.176 59.407 58.200 0.053 0.000 1.056 249 S CB 0.447 63.694 63.200 0.079 0.000 0.853 249 S HN 0.891 nan 8.310 nan 0.000 0.505 250 G N 2.770 111.565 108.800 -0.009 0.000 2.234 250 G HA2 -0.187 3.773 3.960 0.001 0.000 0.235 250 G HA3 -0.187 3.773 3.960 0.001 0.000 0.235 250 G C -0.183 174.691 174.900 -0.044 0.000 0.997 250 G CA 0.695 45.785 45.100 -0.015 0.000 0.623 250 G HN 1.266 nan 8.290 nan 0.000 0.514 251 Q N -2.049 117.704 119.800 -0.078 0.000 2.831 251 Q HA 0.842 5.183 4.340 0.001 0.000 0.322 251 Q C -0.250 175.605 176.000 -0.242 0.000 0.923 251 Q CA 0.097 55.833 55.803 -0.112 0.000 0.767 251 Q CB 1.015 29.717 28.738 -0.061 0.000 1.469 251 Q HN 1.492 nan 8.270 nan 0.000 0.496 252 A N -0.473 122.164 122.820 -0.306 0.000 2.795 252 A HA 0.413 4.733 4.320 0.001 0.000 0.282 252 A C 0.172 177.361 177.584 -0.659 0.000 0.964 252 A CA -0.018 51.565 52.037 -0.757 0.000 1.045 252 A CB -0.194 18.521 19.000 -0.474 0.000 1.174 252 A HN 0.636 nan 8.150 nan 0.000 0.493 253 K N 0.408 120.704 120.400 -0.174 0.000 2.431 253 K HA 0.136 4.457 4.320 0.001 0.000 0.213 253 K C 0.099 176.819 176.600 0.201 0.000 1.258 253 K CA 0.507 56.823 56.287 0.048 0.000 0.845 253 K CB 0.305 32.809 32.500 0.008 0.000 1.498 253 K HN 0.598 nan 8.250 nan 0.000 0.451 254 E N 1.783 122.060 120.200 0.128 0.000 2.301 254 E HA 0.191 4.541 4.350 0.001 0.000 0.275 254 E C -0.718 175.936 176.600 0.089 0.000 1.030 254 E CA -0.709 55.742 56.400 0.086 0.000 0.852 254 E CB 1.463 31.186 29.700 0.039 0.000 1.060 254 E HN 0.195 nan 8.360 nan 0.000 0.401 255 T N -0.067 114.477 114.554 -0.016 0.000 2.924 255 T HA 0.661 5.011 4.350 0.001 0.000 0.291 255 T C 0.086 174.761 174.700 -0.042 0.000 1.045 255 T CA -1.096 60.949 62.100 -0.091 0.000 1.015 255 T CB 0.834 69.545 68.868 -0.262 0.000 1.103 255 T HN 0.608 nan 8.240 nan 0.000 0.496 256 I N -0.761 119.800 120.570 -0.015 0.000 2.646 256 I HA 0.736 4.906 4.170 0.001 0.000 0.299 256 I C -2.778 173.351 176.117 0.021 0.000 1.036 256 I CA -3.094 58.209 61.300 0.006 0.000 1.074 256 I CB 2.401 40.416 38.000 0.025 0.000 1.258 256 I HN 0.426 nan 8.210 nan 0.000 0.430 257 P HA 0.069 nan 4.420 nan 0.000 0.274 257 P C 0.600 177.886 177.300 -0.023 0.000 1.256 257 P CA -0.498 62.599 63.100 -0.004 0.000 0.795 257 P CB 1.433 33.091 31.700 -0.069 0.000 1.038 258 L N 1.118 122.327 121.223 -0.023 0.000 2.013 258 L HA -0.258 4.083 4.340 0.001 0.000 0.212 258 L C 2.401 179.073 176.870 -0.330 0.000 1.073 258 L CA 2.218 57.022 54.840 -0.060 0.000 0.753 258 L CB -1.523 40.543 42.059 0.010 0.000 0.890 258 L HN 0.218 nan 8.230 nan 0.000 0.432 259 Q N 0.118 119.551 119.800 -0.612 0.000 2.152 259 Q HA -0.218 4.123 4.340 0.001 0.000 0.206 259 Q C 2.092 177.889 176.000 -0.339 0.000 0.985 259 Q CA 2.168 57.407 55.803 -0.942 0.000 0.863 259 Q CB -0.335 28.015 28.738 -0.647 0.000 0.904 259 Q HN 0.652 nan 8.270 nan 0.000 0.422 260 E N 0.211 120.313 120.200 -0.162 0.000 2.489 260 E HA 0.036 4.387 4.350 0.001 0.000 0.193 260 E C -0.091 176.523 176.600 0.025 0.000 1.057 260 E CA 0.176 56.554 56.400 -0.036 0.000 0.866 260 E CB 0.281 29.964 29.700 -0.029 0.000 0.916 260 E HN 0.264 nan 8.360 nan 0.000 0.500 261 S N -0.678 115.046 115.700 0.040 0.000 2.610 261 S HA 0.134 4.604 4.470 0.001 0.000 0.273 261 S C 1.180 175.849 174.600 0.116 0.000 1.274 261 S CA -0.657 57.598 58.200 0.091 0.000 1.023 261 S CB 1.731 65.001 63.200 0.116 0.000 0.962 261 S HN -0.141 nan 8.310 nan 0.000 0.523 262 T N 1.776 116.391 114.554 0.101 0.000 2.803 262 T HA -0.117 4.234 4.350 0.001 0.000 0.269 262 T C 1.635 176.382 174.700 0.078 0.000 1.052 262 T CA 1.496 63.646 62.100 0.084 0.000 1.136 262 T CB -0.573 68.338 68.868 0.072 0.000 0.864 262 T HN 0.566 nan 8.240 nan 0.000 0.467 263 L N 0.170 121.445 121.223 0.087 0.000 2.042 263 L HA -0.071 4.269 4.340 0.001 0.000 0.210 263 L C 2.040 178.938 176.870 0.047 0.000 1.076 263 L CA 1.742 56.613 54.840 0.052 0.000 0.749 263 L CB -0.791 41.291 42.059 0.039 0.000 0.893 263 L HN 0.282 nan 8.230 nan 0.000 0.432 264 Y N -0.211 120.055 120.300 -0.056 0.000 2.176 264 Y HA -0.166 4.384 4.550 0.001 0.000 0.291 264 Y C 2.548 178.426 175.900 -0.037 0.000 1.122 264 Y CA 2.163 60.226 58.100 -0.062 0.000 1.128 264 Y CB -0.612 37.818 38.460 -0.050 0.000 1.005 264 Y HN 0.150 nan 8.280 nan 0.000 0.509 265 T N 0.401 115.055 114.554 0.166 0.000 2.685 265 T HA -0.272 4.079 4.350 0.001 0.000 0.268 265 T C 1.527 176.221 174.700 -0.011 0.000 1.034 265 T CA 2.196 64.342 62.100 0.077 0.000 1.149 265 T CB -0.222 68.698 68.868 0.086 0.000 0.860 265 T HN 0.478 nan 8.240 nan 0.000 0.449 266 Q N -0.254 119.538 119.800 -0.014 0.000 2.356 266 Q HA 0.094 4.435 4.340 0.001 0.000 0.205 266 Q C 0.087 176.050 176.000 -0.062 0.000 0.901 266 Q CA -0.051 55.733 55.803 -0.031 0.000 0.938 266 Q CB 0.501 29.233 28.738 -0.011 0.000 1.081 266 Q HN 0.262 nan 8.270 nan 0.000 0.517 267 D N 0.612 120.954 120.400 -0.097 0.000 2.723 267 D HA -0.192 4.448 4.640 0.001 0.000 0.236 267 D C 0.319 176.571 176.300 -0.081 0.000 1.138 267 D CA 0.486 54.409 54.000 -0.129 0.000 0.676 267 D CB -0.518 40.189 40.800 -0.154 0.000 1.069 267 D HN 0.296 nan 8.370 nan 0.000 0.430 268 R N -0.515 119.954 120.500 -0.052 0.000 2.193 268 R HA -0.077 4.264 4.340 0.001 0.000 0.229 268 R C 1.783 178.071 176.300 -0.020 0.000 1.110 268 R CA 0.688 56.771 56.100 -0.028 0.000 0.988 268 R CB 0.125 30.420 30.300 -0.008 0.000 0.871 268 R HN 0.193 nan 8.270 nan 0.000 0.458 269 L N -1.837 119.358 121.223 -0.046 0.000 2.701 269 L HA 0.321 4.662 4.340 0.001 0.000 0.238 269 L C 1.064 177.899 176.870 -0.058 0.000 1.106 269 L CA 1.095 55.912 54.840 -0.039 0.000 0.898 269 L CB 0.773 42.792 42.059 -0.067 0.000 1.188 269 L HN 0.350 nan 8.230 nan 0.000 0.508 270 G N -0.660 108.088 108.800 -0.086 0.000 2.141 270 G HA2 -0.278 3.683 3.960 0.001 0.000 0.231 270 G HA3 -0.278 3.683 3.960 0.001 0.000 0.231 270 G C 1.077 175.911 174.900 -0.110 0.000 0.984 270 G CA 0.513 45.557 45.100 -0.093 0.000 0.660 270 G HN 0.310 nan 8.290 nan 0.000 0.525 271 L N -0.190 120.954 121.223 -0.133 0.000 2.131 271 L HA 0.024 4.364 4.340 0.001 0.000 0.210 271 L C 2.790 179.563 176.870 -0.161 0.000 1.092 271 L CA 1.992 56.779 54.840 -0.089 0.000 0.759 271 L CB -0.296 41.728 42.059 -0.058 0.000 0.903 271 L HN 0.340 nan 8.230 nan 0.000 0.435 272 K N 0.347 120.449 120.400 -0.497 0.000 2.031 272 K HA -0.139 4.181 4.320 0.001 0.000 0.205 272 K C 2.205 178.649 176.600 -0.260 0.000 1.049 272 K CA 1.170 57.018 56.287 -0.731 0.000 0.939 272 K CB -0.045 31.915 32.500 -0.901 0.000 0.717 272 K HN 0.244 nan 8.250 nan 0.000 0.438 273 A N 1.528 124.234 122.820 -0.191 0.000 1.865 273 A HA -0.198 4.122 4.320 0.001 0.000 0.217 273 A C 2.180 179.731 177.584 -0.054 0.000 1.191 273 A CA 1.906 53.882 52.037 -0.101 0.000 0.623 273 A CB -0.552 18.397 19.000 -0.086 0.000 0.826 273 A HN 0.332 nan 8.150 nan 0.000 0.444 274 M N -0.955 118.620 119.600 -0.043 0.000 2.108 274 M HA -0.186 4.295 4.480 0.001 0.000 0.261 274 M C 1.937 178.250 176.300 0.023 0.000 1.066 274 M CA 2.034 57.331 55.300 -0.004 0.000 1.107 274 M CB -0.602 32.006 32.600 0.013 0.000 1.356 274 M HN 0.458 nan 8.290 nan 0.000 0.406 275 D N 0.596 121.026 120.400 0.050 0.000 2.144 275 D HA -0.160 4.480 4.640 0.001 0.000 0.199 275 D C 1.916 178.255 176.300 0.065 0.000 0.984 275 D CA 1.231 55.295 54.000 0.106 0.000 0.834 275 D CB -0.019 40.924 40.800 0.239 0.000 0.955 275 D HN 0.207 nan 8.370 nan 0.000 0.465 276 K N -0.302 120.116 120.400 0.030 0.000 2.097 276 K HA -0.052 4.269 4.320 0.001 0.000 0.206 276 K C 1.706 178.313 176.600 0.011 0.000 1.049 276 K CA 1.222 57.518 56.287 0.016 0.000 0.933 276 K CB -0.132 32.362 32.500 -0.010 0.000 0.717 276 K HN 0.110 nan 8.250 nan 0.000 0.442 277 A N 0.094 122.918 122.820 0.007 0.000 2.238 277 A HA 0.177 4.497 4.320 0.001 0.000 0.208 277 A C 1.179 178.770 177.584 0.013 0.000 1.177 277 A CA 0.839 52.880 52.037 0.005 0.000 0.804 277 A CB -0.357 18.642 19.000 -0.002 0.000 0.823 277 A HN 0.555 nan 8.150 nan 0.000 0.482 278 G N -0.927 107.886 108.800 0.022 0.000 2.147 278 G HA2 -0.307 3.653 3.960 0.001 0.000 0.244 278 G HA3 -0.307 3.653 3.960 0.001 0.000 0.244 278 G C 0.538 175.452 174.900 0.023 0.000 1.005 278 G CA 0.587 45.702 45.100 0.025 0.000 0.713 278 G HN 0.590 nan 8.290 nan 0.000 0.515 279 Q N -0.974 118.837 119.800 0.019 0.000 2.424 279 Q HA 0.335 4.676 4.340 0.001 0.000 0.204 279 Q C 1.067 177.059 176.000 -0.013 0.000 0.933 279 Q CA 0.395 56.208 55.803 0.016 0.000 0.929 279 Q CB 0.396 29.146 28.738 0.020 0.000 1.037 279 Q HN 0.624 nan 8.270 nan 0.000 0.511 280 L N 1.142 122.339 121.223 -0.044 0.000 2.296 280 L HA 0.421 4.761 4.340 0.001 0.000 0.286 280 L C -0.753 175.957 176.870 -0.268 0.000 1.023 280 L CA -0.844 53.869 54.840 -0.212 0.000 0.812 280 L CB 1.639 43.591 42.059 -0.179 0.000 1.223 280 L HN -0.186 nan 8.230 nan 0.000 0.421 281 V N 3.594 123.224 119.914 -0.473 0.000 2.409 281 V HA 0.395 4.515 4.120 0.001 0.000 0.291 281 V C -0.637 175.081 176.094 -0.626 0.000 1.020 281 V CA -0.392 61.702 62.300 -0.345 0.000 0.848 281 V CB 1.606 33.305 31.823 -0.207 0.000 0.990 281 V HN 0.376 nan 8.190 nan 0.000 0.430 282 F N 5.554 125.244 119.950 -0.433 0.000 2.332 282 F HA 0.598 5.125 4.527 0.001 0.000 0.368 282 F C 0.078 175.718 175.800 -0.267 0.000 1.110 282 F CA -0.392 57.161 58.000 -0.744 0.000 1.087 282 F CB 0.957 39.078 39.000 -1.465 0.000 1.235 282 F HN 0.186 nan 8.300 nan 0.000 0.470 283 L N 3.239 124.590 121.223 0.213 0.000 2.331 283 L HA 0.946 5.286 4.340 0.001 0.000 0.275 283 L C -0.103 177.109 176.870 0.569 0.000 1.022 283 L CA -0.920 54.158 54.840 0.397 0.000 0.812 283 L CB 1.869 44.118 42.059 0.316 0.000 1.257 283 L HN 0.669 nan 8.230 nan 0.000 0.435 284 A N 2.989 126.042 122.820 0.389 0.000 2.594 284 A HA 0.961 5.282 4.320 0.001 0.000 0.291 284 A C -1.360 176.207 177.584 -0.028 0.000 1.105 284 A CA -0.523 51.562 52.037 0.080 0.000 0.694 284 A CB 2.261 21.274 19.000 0.021 0.000 1.291 284 A HN 0.728 nan 8.150 nan 0.000 0.410 285 L N -2.024 119.052 121.223 -0.244 0.000 2.653 285 L HA 0.719 5.059 4.340 0.001 0.000 0.257 285 L C -0.978 175.774 176.870 -0.198 0.000 0.969 285 L CA -0.874 53.809 54.840 -0.261 0.000 0.869 285 L CB 1.583 43.237 42.059 -0.674 0.000 1.439 285 L HN 0.685 nan 8.230 nan 0.000 0.414 286 E N 0.776 120.909 120.200 -0.112 0.000 2.383 286 E HA 0.680 5.030 4.350 0.001 0.000 0.264 286 E C 0.205 176.786 176.600 -0.032 0.000 1.050 286 E CA 0.687 57.053 56.400 -0.056 0.000 0.896 286 E CB 1.253 30.935 29.700 -0.029 0.000 0.982 286 E HN 1.071 nan 8.360 nan 0.000 0.424 287 G N 1.690 110.490 108.800 -0.000 0.000 2.347 287 G HA2 -0.066 3.894 3.960 0.001 0.000 0.477 287 G HA3 -0.066 3.894 3.960 0.001 0.000 0.477 287 G C -1.322 173.579 174.900 0.002 0.000 1.349 287 G CA -0.890 44.212 45.100 0.003 0.000 1.000 287 G HN 0.500 nan 8.290 nan 0.000 0.605 288 D N -0.917 119.436 120.400 -0.078 0.000 2.478 288 D HA 0.422 5.062 4.640 0.001 0.000 0.269 288 D C 0.442 176.545 176.300 -0.328 0.000 1.232 288 D CA -0.383 53.548 54.000 -0.115 0.000 1.059 288 D CB 0.811 41.554 40.800 -0.094 0.000 1.104 288 D HN 0.473 nan 8.370 nan 0.000 0.566 289 H N 0.729 119.555 119.070 -0.407 0.000 3.157 289 H HA 0.012 4.568 4.556 0.001 0.000 0.299 289 H C 0.632 175.468 175.328 -0.820 0.000 0.961 289 H CA 0.802 56.474 56.048 -0.625 0.000 1.428 289 H CB -0.454 29.126 29.762 -0.303 0.000 1.459 289 H HN 0.307 nan 8.280 nan 0.000 0.566 290 L N 2.759 122.871 121.223 -1.851 0.000 4.001 290 L HA -0.311 4.029 4.340 0.001 0.000 0.413 290 L C 0.258 176.762 176.870 -0.610 0.000 1.185 290 L CA 0.966 55.151 54.840 -1.092 0.000 0.963 290 L CB -1.313 40.385 42.059 -0.603 0.000 1.976 290 L HN 0.719 nan 8.230 nan 0.000 0.939 291 Q N 2.344 121.738 119.800 -0.676 0.000 2.465 291 Q HA 0.531 4.872 4.340 0.001 0.000 0.237 291 Q C -0.580 175.386 176.000 -0.056 0.000 1.051 291 Q CA -0.622 55.029 55.803 -0.253 0.000 0.874 291 Q CB 0.712 29.327 28.738 -0.206 0.000 1.207 291 Q HN 0.361 nan 8.270 nan 0.000 0.508 292 L N 0.601 121.824 121.223 0.000 0.000 2.409 292 L HA 0.704 5.044 4.340 0.001 0.000 0.262 292 L C -0.799 176.114 176.870 0.073 0.000 0.992 292 L CA -0.727 54.140 54.840 0.045 0.000 0.817 292 L CB 0.995 43.127 42.059 0.121 0.000 1.350 292 L HN 0.465 nan 8.230 nan 0.000 0.411 293 S N 0.426 116.207 115.700 0.135 0.000 2.646 293 S HA 0.335 4.806 4.470 0.001 0.000 0.276 293 S C 0.935 175.643 174.600 0.179 0.000 1.222 293 S CA -0.082 58.205 58.200 0.145 0.000 1.014 293 S CB 0.960 64.261 63.200 0.169 0.000 0.991 293 S HN 0.761 nan 8.310 nan 0.000 0.533 294 E N 0.955 121.199 120.200 0.074 0.000 2.110 294 E HA -0.189 4.162 4.350 0.001 0.000 0.193 294 E C 1.713 178.321 176.600 0.012 0.000 0.988 294 E CA 1.424 57.762 56.400 -0.103 0.000 0.804 294 E CB -0.112 29.558 29.700 -0.051 0.000 0.745 294 E HN 0.808 nan 8.360 nan 0.000 0.458 295 E N 0.710 121.043 120.200 0.221 0.000 2.049 295 E HA -0.245 4.105 4.350 0.001 0.000 0.198 295 E C 1.688 178.493 176.600 0.341 0.000 1.007 295 E CA 1.688 58.270 56.400 0.303 0.000 0.809 295 E CB -0.508 29.346 29.700 0.256 0.000 0.749 295 E HN 0.382 nan 8.360 nan 0.000 0.450 296 W N -0.411 121.009 121.300 0.201 0.000 2.381 296 W HA -0.115 4.545 4.660 0.000 0.000 0.301 296 W C 2.035 178.739 176.519 0.307 0.000 1.205 296 W CA 1.682 59.188 57.345 0.268 0.000 1.285 296 W CB -0.566 28.977 29.460 0.137 0.000 1.133 296 W HN 0.215 nan 8.180 nan 0.000 0.521 297 F N -0.644 119.513 119.950 0.344 0.000 2.216 297 F HA -0.236 4.292 4.527 0.001 0.000 0.300 297 F C 1.698 177.532 175.800 0.058 0.000 1.085 297 F CA 1.722 59.830 58.000 0.180 0.000 1.326 297 F CB -0.700 38.316 39.000 0.028 0.000 1.027 297 F HN -0.123 nan 8.300 nan 0.000 0.497 298 Y N -0.507 119.871 120.300 0.130 0.000 2.365 298 Y HA 0.202 4.752 4.550 0.001 0.000 0.293 298 Y C 2.394 178.200 175.900 -0.157 0.000 1.119 298 Y CA 0.524 58.606 58.100 -0.030 0.000 1.203 298 Y CB -1.218 37.284 38.460 0.070 0.000 1.026 298 Y HN 0.099 nan 8.280 nan 0.000 0.549 299 A N -1.531 121.275 122.820 -0.022 0.000 2.178 299 A HA 0.044 4.364 4.320 0.001 0.000 0.211 299 A C 0.890 178.040 177.584 -0.722 0.000 1.157 299 A CA 1.035 52.881 52.037 -0.319 0.000 0.780 299 A CB -0.449 18.368 19.000 -0.305 0.000 0.828 299 A HN 0.524 nan 8.150 nan 0.000 0.476 300 H N -2.491 116.265 119.070 -0.523 0.000 3.643 300 H HA 0.308 4.865 4.556 0.001 0.000 0.256 300 H C 1.297 176.440 175.328 -0.309 0.000 1.107 300 H CA 0.004 55.708 56.048 -0.572 0.000 1.175 300 H CB 0.592 29.657 29.762 -1.162 0.000 1.519 300 H HN 0.298 nan 8.280 nan 0.000 0.565 301 I N 0.230 120.662 120.570 -0.229 0.000 2.947 301 I HA -0.036 4.134 4.170 0.001 0.000 0.263 301 I C 1.924 177.960 176.117 -0.136 0.000 1.130 301 I CA 0.394 61.633 61.300 -0.103 0.000 1.448 301 I CB -0.390 37.445 38.000 -0.274 0.000 1.222 301 I HN 0.148 nan 8.210 nan 0.000 0.453 302 I N 2.187 122.555 120.570 -0.337 0.000 2.185 302 I HA -0.209 3.961 4.170 0.001 0.000 0.246 302 I C -0.211 175.830 176.117 -0.126 0.000 1.088 302 I CA 2.033 63.212 61.300 -0.200 0.000 1.347 302 I CB -2.494 35.427 38.000 -0.133 0.000 1.041 302 I HN 0.105 nan 8.210 nan 0.000 0.415 303 P HA -0.170 nan 4.420 nan 0.000 0.218 303 P C 1.660 178.767 177.300 -0.321 0.000 1.146 303 P CA 1.456 64.372 63.100 -0.308 0.000 0.813 303 P CB -0.142 31.274 31.700 -0.474 0.000 0.778 304 F N -2.057 117.840 119.950 -0.089 0.000 2.710 304 F HA 0.094 4.621 4.527 0.001 0.000 0.298 304 F C 1.922 177.704 175.800 -0.029 0.000 1.137 304 F CA 0.747 58.714 58.000 -0.056 0.000 1.444 304 F CB -0.497 38.472 39.000 -0.052 0.000 1.111 304 F HN -0.148 nan 8.300 nan 0.000 0.580 305 L N -1.554 119.738 121.223 0.115 0.000 2.470 305 L HA 0.137 4.478 4.340 0.001 0.000 0.219 305 L C 1.130 178.035 176.870 0.059 0.000 1.071 305 L CA 0.205 55.103 54.840 0.096 0.000 0.850 305 L CB -0.102 42.014 42.059 0.096 0.000 1.040 305 L HN -0.047 nan 8.230 nan 0.000 0.475 306 E N 0.000 120.210 120.200 0.016 0.000 2.725 306 E HA 0.000 4.350 4.350 0.001 0.000 0.291 306 E CA 0.000 56.402 56.400 0.003 0.000 0.976 306 E CB 0.000 29.682 29.700 -0.029 0.000 0.812 306 E HN 0.000 nan 8.360 nan 0.000 0.440