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 1eh5_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 0.000 176.310 176.300 0.016 0.000 2.045 28 D CA 0.000 54.007 54.000 0.011 0.000 0.868 28 D CB 0.000 40.806 40.800 0.010 0.000 0.688 29 P HA 0.035 nan 4.420 nan 0.000 0.221 29 P C -1.612 175.707 177.300 0.031 0.000 1.150 29 P CA 0.956 64.070 63.100 0.023 0.000 0.800 29 P CB -0.720 30.989 31.700 0.016 0.000 0.787 30 P HA -0.257 nan 4.420 nan 0.000 0.206 30 P C 1.822 179.142 177.300 0.033 0.000 1.142 30 P CA 2.585 65.703 63.100 0.030 0.000 0.946 30 P CB -0.748 30.964 31.700 0.021 0.000 0.777 31 A N -0.520 122.315 122.820 0.026 0.000 1.935 31 A HA -0.205 4.116 4.320 0.001 0.000 0.224 31 A C -0.848 176.758 177.584 0.037 0.000 1.324 31 A CA 2.302 54.354 52.037 0.025 0.000 0.686 31 A CB -2.750 16.262 19.000 0.019 0.000 0.837 31 A HN 0.310 nan 8.150 nan 0.000 0.481 32 P HA 0.386 nan 4.420 nan 0.000 0.238 32 P C -0.695 176.654 177.300 0.082 0.000 1.794 32 P CA -0.107 63.031 63.100 0.063 0.000 1.088 32 P CB 0.199 31.938 31.700 0.065 0.000 1.923 33 L N 4.359 125.631 121.223 0.082 0.000 2.455 33 L HA 0.156 4.496 4.340 0.001 0.000 0.272 33 L C -1.751 175.202 176.870 0.139 0.000 1.174 33 L CA -1.678 53.224 54.840 0.103 0.000 0.869 33 L CB 0.266 42.376 42.059 0.085 0.000 1.130 33 L HN 0.111 nan 8.230 nan 0.000 0.474 34 P HA 0.062 nan 4.420 nan 0.000 0.268 34 P C -1.043 176.382 177.300 0.208 0.000 1.208 34 P CA -0.300 62.931 63.100 0.219 0.000 0.777 34 P CB 0.641 32.522 31.700 0.301 0.000 0.875 35 L N 3.093 124.411 121.223 0.158 0.000 2.362 35 L HA 0.538 4.878 4.340 0.001 0.000 0.275 35 L C -1.310 175.646 176.870 0.143 0.000 0.998 35 L CA -0.550 54.394 54.840 0.174 0.000 0.820 35 L CB 1.956 44.109 42.059 0.157 0.000 1.270 35 L HN 0.034 nan 8.230 nan 0.000 0.415 36 V N 6.522 126.564 119.914 0.213 0.000 2.417 36 V HA 0.510 4.630 4.120 0.001 0.000 0.291 36 V C 0.067 176.284 176.094 0.206 0.000 1.024 36 V CA -0.340 62.051 62.300 0.151 0.000 0.861 36 V CB 1.477 33.379 31.823 0.132 0.000 0.985 36 V HN 0.652 nan 8.190 nan 0.000 0.436 37 I N 4.157 124.835 120.570 0.181 0.000 2.493 37 I HA 0.474 4.644 4.170 0.001 0.000 0.298 37 I C -1.109 175.192 176.117 0.306 0.000 0.998 37 I CA -0.471 60.996 61.300 0.279 0.000 1.137 37 I CB 2.121 40.291 38.000 0.284 0.000 1.310 37 I HN 0.583 nan 8.210 nan 0.000 0.445 38 W N 7.113 128.522 121.300 0.182 0.000 2.587 38 W HA 0.308 4.968 4.660 0.000 0.000 0.324 38 W C -0.292 176.284 176.519 0.095 0.000 1.008 38 W CA -0.687 56.709 57.345 0.084 0.000 1.265 38 W CB 0.929 30.420 29.460 0.052 0.000 1.328 38 W HN 0.601 nan 8.180 nan 0.000 0.432 39 H N 2.459 121.855 119.070 0.544 0.000 2.745 39 H HA 0.488 5.044 4.556 0.001 0.000 0.373 39 H C 0.414 175.888 175.328 0.244 0.000 1.226 39 H CA 0.341 56.573 56.048 0.305 0.000 1.435 39 H CB 0.567 30.407 29.762 0.130 0.000 1.461 39 H HN 0.427 nan 8.280 nan 0.000 0.616 40 G N 0.164 109.095 108.800 0.219 0.000 2.532 40 G HA2 0.307 4.267 3.960 0.001 0.000 0.291 40 G HA3 0.307 4.267 3.960 0.001 0.000 0.291 40 G C -0.006 174.943 174.900 0.083 0.000 1.349 40 G CA -1.007 44.121 45.100 0.047 0.000 1.038 40 G HN 0.770 nan 8.290 nan 0.000 0.518 41 M N 0.550 120.115 119.600 -0.058 0.000 2.260 41 M HA 0.313 4.794 4.480 0.001 0.000 0.348 41 M C 1.407 177.589 176.300 -0.198 0.000 1.342 41 M CA 1.757 56.926 55.300 -0.218 0.000 1.040 41 M CB 0.005 32.481 32.600 -0.207 0.000 1.810 41 M HN 1.332 nan 8.290 nan 0.000 0.453 42 G N 3.192 111.756 108.800 -0.394 0.000 2.212 42 G HA2 -0.256 3.704 3.960 0.001 0.000 0.266 42 G HA3 -0.256 3.704 3.960 0.001 0.000 0.266 42 G C -0.168 174.749 174.900 0.028 0.000 0.978 42 G CA 0.497 45.575 45.100 -0.038 0.000 0.632 42 G HN 0.763 nan 8.290 nan 0.000 0.537 43 D N 0.031 120.433 120.400 0.004 0.000 2.494 43 D HA 0.778 5.418 4.640 0.001 0.000 0.259 43 D C 0.792 176.837 176.300 -0.425 0.000 1.109 43 D CA 0.434 54.378 54.000 -0.094 0.000 1.040 43 D CB 1.687 42.468 40.800 -0.032 0.000 1.175 43 D HN 0.624 nan 8.370 nan 0.000 0.584 44 S N -1.500 113.875 115.700 -0.542 0.000 2.811 44 S HA 0.308 4.778 4.470 0.001 0.000 0.311 44 S C 1.578 175.850 174.600 -0.548 0.000 1.152 44 S CA -0.065 57.667 58.200 -0.779 0.000 0.864 44 S CB 0.550 63.560 63.200 -0.316 0.000 1.226 44 S HN 0.721 nan 8.310 nan 0.000 0.541 45 C N -0.419 118.718 119.300 -0.273 0.000 2.446 45 C HA 0.209 4.669 4.460 0.001 0.000 0.277 45 C C 1.600 176.555 174.990 -0.058 0.000 1.275 45 C CA 0.523 59.516 59.018 -0.041 0.000 1.727 45 C CB -1.921 25.811 27.740 -0.013 0.000 2.010 45 C HN 0.757 nan 8.230 nan 0.000 0.486 46 C N 2.032 121.283 119.300 -0.082 0.000 2.660 46 C HA 0.358 4.818 4.460 0.001 0.000 0.265 46 C C 0.234 175.183 174.990 -0.069 0.000 1.573 46 C CA -0.843 58.137 59.018 -0.063 0.000 1.751 46 C CB -2.292 25.421 27.740 -0.046 0.000 3.033 46 C HN 0.687 nan 8.230 nan 0.000 0.511 47 N N 2.336 120.982 118.700 -0.090 0.000 2.430 47 N HA 0.147 4.888 4.740 0.001 0.000 0.265 47 N C -1.643 173.822 175.510 -0.075 0.000 1.100 47 N CA -1.307 51.694 53.050 -0.081 0.000 0.961 47 N CB 1.675 40.106 38.487 -0.093 0.000 1.075 47 N HN 0.082 nan 8.380 nan 0.000 0.478 48 P HA -0.151 nan 4.420 nan 0.000 0.217 48 P C 1.368 178.632 177.300 -0.060 0.000 1.148 48 P CA 1.194 64.264 63.100 -0.050 0.000 0.834 48 P CB 0.354 32.033 31.700 -0.034 0.000 0.783 49 L N -1.340 119.843 121.223 -0.066 0.000 2.023 49 L HA -0.093 4.247 4.340 0.001 0.000 0.205 49 L C 2.493 179.299 176.870 -0.107 0.000 1.073 49 L CA 2.220 57.016 54.840 -0.073 0.000 0.745 49 L CB -1.382 40.639 42.059 -0.064 0.000 0.900 49 L HN 0.166 nan 8.230 nan 0.000 0.435 50 S N -0.557 115.066 115.700 -0.129 0.000 2.440 50 S HA -0.063 4.408 4.470 0.001 0.000 0.194 50 S C 1.867 176.326 174.600 -0.235 0.000 0.952 50 S CA 0.158 58.244 58.200 -0.190 0.000 0.898 50 S CB -0.348 62.727 63.200 -0.208 0.000 0.875 50 S HN 0.068 nan 8.310 nan 0.000 0.581 51 M N 2.626 122.090 119.600 -0.227 0.000 2.213 51 M HA 0.219 4.700 4.480 0.001 0.000 0.263 51 M C 2.047 178.271 176.300 -0.127 0.000 1.062 51 M CA 1.333 56.507 55.300 -0.210 0.000 1.105 51 M CB -1.451 31.068 32.600 -0.135 0.000 1.385 51 M HN 0.627 nan 8.290 nan 0.000 0.417 52 G N -1.303 107.436 108.800 -0.102 0.000 2.422 52 G HA2 -0.031 3.930 3.960 0.001 0.000 0.218 52 G HA3 -0.031 3.930 3.960 0.001 0.000 0.218 52 G C 1.541 176.403 174.900 -0.063 0.000 1.140 52 G CA 0.846 45.907 45.100 -0.065 0.000 0.775 52 G HN 0.582 nan 8.290 nan 0.000 0.545 53 A N 0.766 123.529 122.820 -0.094 0.000 1.929 53 A HA 0.158 4.479 4.320 0.001 0.000 0.216 53 A C 2.299 179.813 177.584 -0.116 0.000 1.176 53 A CA 0.880 52.861 52.037 -0.092 0.000 0.628 53 A CB -0.178 18.756 19.000 -0.110 0.000 0.816 53 A HN 0.258 nan 8.150 nan 0.000 0.444 54 I N 0.262 120.734 120.570 -0.164 0.000 2.179 54 I HA -0.214 3.956 4.170 0.001 0.000 0.242 54 I C 2.362 178.469 176.117 -0.017 0.000 1.088 54 I CA 1.920 63.117 61.300 -0.173 0.000 1.357 54 I CB -1.166 36.748 38.000 -0.143 0.000 1.051 54 I HN 0.433 nan 8.210 nan 0.000 0.409 55 K N 1.174 121.579 120.400 0.008 0.000 2.152 55 K HA -0.237 4.083 4.320 0.001 0.000 0.206 55 K C 2.192 178.828 176.600 0.061 0.000 1.048 55 K CA 1.537 57.854 56.287 0.051 0.000 0.933 55 K CB 0.037 32.551 32.500 0.024 0.000 0.721 55 K HN 0.159 nan 8.250 nan 0.000 0.447 56 K N 0.204 120.626 120.400 0.038 0.000 2.031 56 K HA -0.071 4.250 4.320 0.001 0.000 0.205 56 K C 2.161 178.825 176.600 0.106 0.000 1.049 56 K CA 1.361 57.682 56.287 0.056 0.000 0.939 56 K CB -0.019 32.500 32.500 0.032 0.000 0.717 56 K HN 0.123 nan 8.250 nan 0.000 0.438 57 M N 0.308 119.975 119.600 0.112 0.000 2.065 57 M HA -0.211 4.270 4.480 0.001 0.000 0.259 57 M C 2.186 178.680 176.300 0.323 0.000 1.069 57 M CA 1.523 56.964 55.300 0.235 0.000 1.110 57 M CB -0.357 32.312 32.600 0.114 0.000 1.328 57 M HN -0.023 nan 8.290 nan 0.000 0.405 58 V N 0.733 120.829 119.914 0.304 0.000 2.250 58 V HA -0.313 3.807 4.120 0.001 0.000 0.250 58 V C 2.111 178.327 176.094 0.203 0.000 1.060 58 V CA 2.220 64.698 62.300 0.296 0.000 1.030 58 V CB -0.828 31.157 31.823 0.269 0.000 0.643 58 V HN 0.506 nan 8.190 nan 0.000 0.445 59 E N -0.376 119.918 120.200 0.156 0.000 2.153 59 E HA -0.248 4.102 4.350 0.001 0.000 0.194 59 E C 2.249 178.915 176.600 0.110 0.000 0.988 59 E CA 1.187 57.657 56.400 0.116 0.000 0.811 59 E CB -0.159 29.595 29.700 0.090 0.000 0.746 59 E HN 0.624 nan 8.360 nan 0.000 0.466 60 K N 0.559 121.038 120.400 0.132 0.000 2.057 60 K HA -0.064 4.257 4.320 0.001 0.000 0.206 60 K C 1.969 178.622 176.600 0.087 0.000 1.050 60 K CA 0.808 57.159 56.287 0.107 0.000 0.935 60 K CB 0.115 32.692 32.500 0.127 0.000 0.715 60 K HN -0.106 nan 8.250 nan 0.000 0.439 61 K N 0.475 120.951 120.400 0.127 0.000 2.305 61 K HA 0.087 4.407 4.320 0.001 0.000 0.199 61 K C 0.779 177.420 176.600 0.069 0.000 1.047 61 K CA 0.739 57.077 56.287 0.085 0.000 0.976 61 K CB 0.438 33.026 32.500 0.145 0.000 0.765 61 K HN 0.200 nan 8.250 nan 0.000 0.474 62 I N 2.360 122.983 120.570 0.088 0.000 2.833 62 I HA 0.180 4.350 4.170 0.001 0.000 0.286 62 I C -2.604 173.554 176.117 0.068 0.000 1.287 62 I CA -2.147 59.196 61.300 0.071 0.000 1.046 62 I CB 1.113 39.163 38.000 0.083 0.000 1.612 62 I HN -0.312 nan 8.210 nan 0.000 0.585 63 P HA -0.035 nan 4.420 nan 0.000 0.259 63 P C 1.135 178.466 177.300 0.053 0.000 1.163 63 P CA 1.203 64.333 63.100 0.050 0.000 0.760 63 P CB 0.485 32.206 31.700 0.035 0.000 0.762 64 G N 2.988 111.823 108.800 0.058 0.000 2.176 64 G HA2 -0.295 3.665 3.960 0.001 0.000 0.253 64 G HA3 -0.295 3.665 3.960 0.001 0.000 0.253 64 G C 0.285 175.235 174.900 0.084 0.000 0.979 64 G CA -0.205 44.933 45.100 0.062 0.000 0.641 64 G HN 0.626 nan 8.290 nan 0.000 0.530 65 I N 1.599 122.225 120.570 0.093 0.000 2.618 65 I HA 0.374 4.544 4.170 0.001 0.000 0.284 65 I C 0.808 177.014 176.117 0.148 0.000 1.146 65 I CA -0.730 60.640 61.300 0.117 0.000 1.425 65 I CB 0.470 38.535 38.000 0.108 0.000 1.383 65 I HN 0.293 nan 8.210 nan 0.000 0.562 66 H N 6.721 125.829 119.070 0.062 0.000 2.800 66 H HA 0.399 4.955 4.556 0.001 0.000 0.291 66 H C -1.257 174.113 175.328 0.070 0.000 1.076 66 H CA -0.334 55.748 56.048 0.056 0.000 1.452 66 H CB 0.648 30.438 29.762 0.047 0.000 1.461 66 H HN 0.292 nan 8.280 nan 0.000 0.488 67 V N 7.498 127.256 119.914 -0.261 0.000 2.357 67 V HA 0.158 4.278 4.120 0.001 0.000 0.284 67 V C -0.405 175.503 176.094 -0.310 0.000 1.018 67 V CA -0.882 61.301 62.300 -0.195 0.000 0.841 67 V CB 1.151 32.957 31.823 -0.028 0.000 0.991 67 V HN 0.613 nan 8.190 nan 0.000 0.437 68 L N 4.659 125.721 121.223 -0.269 0.000 2.287 68 L HA 0.482 4.822 4.340 0.001 0.000 0.280 68 L C 0.503 177.329 176.870 -0.073 0.000 1.055 68 L CA 0.521 55.243 54.840 -0.197 0.000 0.863 68 L CB 1.434 43.387 42.059 -0.176 0.000 1.245 68 L HN 0.655 nan 8.230 nan 0.000 0.432 69 S N 5.697 121.369 115.700 -0.046 0.000 2.409 69 S HA 0.423 4.894 4.470 0.001 0.000 0.308 69 S C 0.119 174.702 174.600 -0.030 0.000 1.080 69 S CA -0.696 57.506 58.200 0.004 0.000 1.081 69 S CB -0.270 62.943 63.200 0.022 0.000 1.009 69 S HN 0.532 nan 8.310 nan 0.000 0.502 70 L N 4.245 125.417 121.223 -0.084 0.000 2.593 70 L HA 0.085 4.425 4.340 0.001 0.000 0.287 70 L C 0.789 177.589 176.870 -0.116 0.000 1.243 70 L CA 0.541 55.256 54.840 -0.209 0.000 0.890 70 L CB 0.159 41.898 42.059 -0.534 0.000 1.134 70 L HN 0.649 nan 8.230 nan 0.000 0.502 71 E N 4.346 124.477 120.200 -0.115 0.000 2.220 71 E HA 0.272 4.622 4.350 0.001 0.000 0.256 71 E C -1.053 175.511 176.600 -0.061 0.000 0.881 71 E CA -0.812 55.568 56.400 -0.033 0.000 0.766 71 E CB 1.026 30.708 29.700 -0.031 0.000 1.187 71 E HN 0.365 nan 8.360 nan 0.000 0.419 72 I N 4.358 124.919 120.570 -0.014 0.000 2.294 72 I HA 0.481 4.651 4.170 0.001 0.000 0.295 72 I C 0.742 176.875 176.117 0.026 0.000 1.098 72 I CA 0.312 61.597 61.300 -0.024 0.000 1.277 72 I CB -0.400 37.607 38.000 0.011 0.000 1.434 72 I HN 0.754 nan 8.210 nan 0.000 0.498 73 G N 6.040 114.842 108.800 0.004 0.000 2.392 73 G HA2 -0.081 3.880 3.960 0.001 0.000 0.677 73 G HA3 -0.081 3.880 3.960 0.001 0.000 0.677 73 G C 0.099 175.003 174.900 0.006 0.000 1.334 73 G CA -0.783 44.328 45.100 0.018 0.000 0.961 73 G HN 0.495 nan 8.290 nan 0.000 0.616 74 K N -0.642 119.764 120.400 0.010 0.000 2.400 74 K HA 0.218 4.539 4.320 0.001 0.000 0.194 74 K C 0.707 177.310 176.600 0.005 0.000 1.033 74 K CA 1.198 57.487 56.287 0.004 0.000 1.021 74 K CB 0.305 32.809 32.500 0.006 0.000 0.808 74 K HN 0.489 nan 8.250 nan 0.000 0.505 75 T N -0.007 114.554 114.554 0.011 0.000 2.906 75 T HA 0.277 4.627 4.350 0.001 0.000 0.295 75 T C 0.932 175.637 174.700 0.009 0.000 1.075 75 T CA -0.716 61.390 62.100 0.009 0.000 1.005 75 T CB 2.026 70.903 68.868 0.015 0.000 1.136 75 T HN -0.110 nan 8.240 nan 0.000 0.498 76 L N 0.661 121.883 121.223 -0.002 0.000 2.191 76 L HA -0.088 4.253 4.340 0.001 0.000 0.212 76 L C 2.775 179.650 176.870 0.009 0.000 1.103 76 L CA 1.199 56.030 54.840 -0.014 0.000 0.769 76 L CB -0.372 41.671 42.059 -0.027 0.000 0.908 76 L HN 0.581 nan 8.230 nan 0.000 0.438 77 R N 1.570 122.084 120.500 0.022 0.000 2.097 77 R HA -0.233 4.107 4.340 0.001 0.000 0.236 77 R C 2.036 178.379 176.300 0.072 0.000 1.135 77 R CA 2.275 58.401 56.100 0.043 0.000 0.934 77 R CB -0.436 29.887 30.300 0.037 0.000 0.846 77 R HN 0.554 nan 8.270 nan 0.000 0.431 78 E N -0.688 119.552 120.200 0.067 0.000 2.427 78 E HA -0.098 4.252 4.350 0.001 0.000 0.196 78 E C 1.130 177.792 176.600 0.104 0.000 1.028 78 E CA 0.943 57.399 56.400 0.093 0.000 0.864 78 E CB -0.136 29.609 29.700 0.075 0.000 0.813 78 E HN 0.445 nan 8.360 nan 0.000 0.514 79 D N 1.400 121.846 120.400 0.076 0.000 2.091 79 D HA -0.131 4.510 4.640 0.001 0.000 0.199 79 D C 1.998 178.370 176.300 0.119 0.000 0.980 79 D CA 1.090 55.143 54.000 0.088 0.000 0.831 79 D CB 0.063 40.877 40.800 0.023 0.000 0.987 79 D HN 0.063 nan 8.370 nan 0.000 0.460 80 V N 1.269 121.229 119.914 0.077 0.000 2.407 80 V HA -0.221 3.899 4.120 0.001 0.000 0.248 80 V C 2.324 178.552 176.094 0.225 0.000 1.055 80 V CA 2.242 64.607 62.300 0.108 0.000 1.049 80 V CB -0.826 31.059 31.823 0.103 0.000 0.662 80 V HN 0.449 nan 8.190 nan 0.000 0.455 81 E N -0.107 120.243 120.200 0.251 0.000 2.112 81 E HA -0.168 4.182 4.350 0.001 0.000 0.190 81 E C 1.814 178.581 176.600 0.280 0.000 0.979 81 E CA 1.051 57.667 56.400 0.361 0.000 0.814 81 E CB -0.468 29.458 29.700 0.377 0.000 0.762 81 E HN 0.487 nan 8.360 nan 0.000 0.460 82 N N 1.513 120.340 118.700 0.212 0.000 2.348 82 N HA -0.130 4.610 4.740 0.001 0.000 0.185 82 N C 1.831 177.405 175.510 0.106 0.000 1.019 82 N CA 1.553 54.705 53.050 0.170 0.000 0.880 82 N CB -0.192 38.381 38.487 0.144 0.000 0.965 82 N HN 0.385 nan 8.380 nan 0.000 0.437 83 S N -1.178 114.556 115.700 0.056 0.000 2.555 83 S HA 0.066 4.536 4.470 0.001 0.000 0.230 83 S C 1.353 175.733 174.600 -0.366 0.000 0.978 83 S CA 0.315 58.469 58.200 -0.077 0.000 0.934 83 S CB -0.203 62.938 63.200 -0.098 0.000 0.766 83 S HN 0.180 nan 8.310 nan 0.000 0.533 84 F N -0.344 119.457 119.950 -0.248 0.000 2.577 84 F HA 0.449 4.976 4.527 0.000 0.000 0.276 84 F C 0.850 176.295 175.800 -0.593 0.000 1.032 84 F CA -0.404 57.227 58.000 -0.615 0.000 1.297 84 F CB 0.127 38.315 39.000 -1.354 0.000 1.061 84 F HN 0.155 nan 8.300 nan 0.000 0.680 85 F N -0.177 119.925 119.950 0.254 0.000 2.661 85 F HA 0.379 4.907 4.527 0.001 0.000 0.306 85 F C -0.134 175.717 175.800 0.085 0.000 1.094 85 F CA -0.490 57.595 58.000 0.140 0.000 1.254 85 F CB 0.055 39.125 39.000 0.117 0.000 1.040 85 F HN -0.248 nan 8.300 nan 0.000 0.562 86 L N 1.100 122.432 121.223 0.182 0.000 2.322 86 L HA 0.443 4.783 4.340 0.001 0.000 0.281 86 L C 0.063 176.955 176.870 0.036 0.000 1.014 86 L CA -0.711 54.197 54.840 0.113 0.000 0.815 86 L CB 0.730 42.848 42.059 0.098 0.000 1.247 86 L HN -0.041 nan 8.230 nan 0.000 0.421 87 N N 3.491 122.208 118.700 0.029 0.000 2.236 87 N HA -0.092 4.649 4.740 0.001 0.000 0.274 87 N C 1.004 176.452 175.510 -0.104 0.000 1.339 87 N CA 0.398 53.439 53.050 -0.015 0.000 0.845 87 N CB 0.974 39.469 38.487 0.014 0.000 1.091 87 N HN 0.630 nan 8.380 nan 0.000 0.489 88 V N 4.033 123.803 119.914 -0.240 0.000 2.490 88 V HA -0.212 3.908 4.120 0.001 0.000 0.250 88 V C 1.989 177.856 176.094 -0.378 0.000 1.061 88 V CA 1.318 63.298 62.300 -0.534 0.000 1.064 88 V CB -0.432 30.735 31.823 -1.094 0.000 0.670 88 V HN 0.666 nan 8.190 nan 0.000 0.461 89 N N 0.103 118.708 118.700 -0.159 0.000 2.289 89 N HA -0.111 4.629 4.740 0.001 0.000 0.184 89 N C 2.069 177.583 175.510 0.007 0.000 1.016 89 N CA 1.605 54.662 53.050 0.011 0.000 0.872 89 N CB -0.153 38.392 38.487 0.097 0.000 0.973 89 N HN 0.412 nan 8.380 nan 0.000 0.433 90 S N 1.022 116.712 115.700 -0.017 0.000 2.377 90 S HA -0.013 4.458 4.470 0.001 0.000 0.223 90 S C 1.858 176.460 174.600 0.003 0.000 1.030 90 S CA 0.550 58.754 58.200 0.005 0.000 0.970 90 S CB -0.021 63.185 63.200 0.010 0.000 0.830 90 S HN 0.376 nan 8.310 nan 0.000 0.473 91 Q N 0.519 120.306 119.800 -0.022 0.000 2.096 91 Q HA -0.115 4.226 4.340 0.001 0.000 0.204 91 Q C 2.236 178.293 176.000 0.095 0.000 0.982 91 Q CA 1.434 57.252 55.803 0.027 0.000 0.850 91 Q CB -0.392 28.367 28.738 0.035 0.000 0.901 91 Q HN 0.355 nan 8.270 nan 0.000 0.422 92 V N 0.805 120.774 119.914 0.092 0.000 2.244 92 V HA -0.276 3.844 4.120 0.001 0.000 0.244 92 V C 2.733 178.892 176.094 0.107 0.000 1.042 92 V CA 2.202 64.602 62.300 0.166 0.000 1.006 92 V CB -1.202 30.702 31.823 0.135 0.000 0.641 92 V HN 0.625 nan 8.190 nan 0.000 0.446 93 T N -2.021 112.577 114.554 0.074 0.000 2.737 93 T HA -0.277 4.073 4.350 0.001 0.000 0.269 93 T C 1.777 176.497 174.700 0.033 0.000 1.040 93 T CA 2.468 64.603 62.100 0.057 0.000 1.142 93 T CB -0.779 68.119 68.868 0.049 0.000 0.861 93 T HN 0.460 nan 8.240 nan 0.000 0.456 94 T N 1.359 115.924 114.554 0.019 0.000 2.708 94 T HA -0.036 4.314 4.350 0.001 0.000 0.266 94 T C 2.070 176.745 174.700 -0.041 0.000 1.037 94 T CA 1.428 63.521 62.100 -0.011 0.000 1.146 94 T CB -0.601 68.255 68.868 -0.020 0.000 0.865 94 T HN 0.290 nan 8.240 nan 0.000 0.435 95 V N 0.757 120.638 119.914 -0.054 0.000 2.427 95 V HA -0.178 3.942 4.120 0.001 0.000 0.248 95 V C 2.792 178.861 176.094 -0.043 0.000 1.051 95 V CA 1.240 63.471 62.300 -0.114 0.000 1.048 95 V CB -0.700 31.012 31.823 -0.186 0.000 0.666 95 V HN 0.610 nan 8.190 nan 0.000 0.456 96 c N -0.357 118.255 118.600 0.019 0.000 2.413 96 c HA -0.203 4.368 4.570 0.001 0.000 0.277 96 c C 2.799 176.891 174.090 0.002 0.000 1.265 96 c CA 1.042 57.389 56.329 0.030 0.000 1.752 96 c CB -1.125 41.419 42.510 0.058 0.000 1.998 96 c HN 0.612 nan 8.230 nan 0.000 0.489 97 Q N 0.066 119.863 119.800 -0.005 0.000 2.123 97 Q HA -0.053 4.287 4.340 0.001 0.000 0.199 97 Q C 2.132 178.115 176.000 -0.028 0.000 0.966 97 Q CA 1.180 56.976 55.803 -0.011 0.000 0.845 97 Q CB -0.128 28.606 28.738 -0.007 0.000 0.907 97 Q HN 0.691 nan 8.270 nan 0.000 0.439 98 I N 0.846 121.386 120.570 -0.050 0.000 2.113 98 I HA -0.302 3.869 4.170 0.001 0.000 0.238 98 I C 2.221 178.297 176.117 -0.068 0.000 1.070 98 I CA 1.170 62.432 61.300 -0.063 0.000 1.332 98 I CB -0.367 37.575 38.000 -0.095 0.000 1.044 98 I HN 0.200 nan 8.210 nan 0.000 0.402 99 L N 0.722 121.887 121.223 -0.097 0.000 2.081 99 L HA -0.254 4.087 4.340 0.001 0.000 0.212 99 L C 2.777 179.600 176.870 -0.080 0.000 1.080 99 L CA 1.424 56.182 54.840 -0.137 0.000 0.754 99 L CB -0.917 41.015 42.059 -0.212 0.000 0.893 99 L HN 0.293 nan 8.230 nan 0.000 0.433 100 A N -0.066 122.730 122.820 -0.040 0.000 2.015 100 A HA -0.148 4.173 4.320 0.001 0.000 0.219 100 A C 2.158 179.734 177.584 -0.012 0.000 1.163 100 A CA 1.269 53.298 52.037 -0.013 0.000 0.646 100 A CB -0.209 18.792 19.000 0.001 0.000 0.806 100 A HN 0.363 nan 8.150 nan 0.000 0.448 101 K N -0.219 120.169 120.400 -0.019 0.000 2.374 101 K HA 0.045 4.365 4.320 0.001 0.000 0.196 101 K C -0.428 176.164 176.600 -0.014 0.000 1.023 101 K CA -0.029 56.250 56.287 -0.013 0.000 1.103 101 K CB 0.301 32.793 32.500 -0.013 0.000 0.848 101 K HN 0.292 nan 8.250 nan 0.000 0.528 102 D N 1.582 121.971 120.400 -0.018 0.000 2.317 102 D HA 0.072 4.713 4.640 0.001 0.000 0.234 102 D C -1.636 174.653 176.300 -0.018 0.000 1.112 102 D CA -2.332 51.662 54.000 -0.010 0.000 0.840 102 D CB 1.669 42.475 40.800 0.009 0.000 1.078 102 D HN -0.080 nan 8.370 nan 0.000 0.486 103 P HA -0.079 nan 4.420 nan 0.000 0.221 103 P C 0.643 177.920 177.300 -0.038 0.000 1.150 103 P CA 0.621 63.704 63.100 -0.029 0.000 0.800 103 P CB 0.440 32.119 31.700 -0.035 0.000 0.787 104 K N -0.185 120.164 120.400 -0.085 0.000 2.555 104 K HA 0.090 4.411 4.320 0.001 0.000 0.193 104 K C 1.446 178.055 176.600 0.015 0.000 1.032 104 K CA 0.487 56.712 56.287 -0.102 0.000 1.004 104 K CB -0.204 32.078 32.500 -0.363 0.000 0.804 104 K HN 0.292 nan 8.250 nan 0.000 0.496 105 L N -0.126 121.121 121.223 0.040 0.000 2.858 105 L HA 0.079 4.419 4.340 0.001 0.000 0.251 105 L C 1.423 178.365 176.870 0.121 0.000 1.149 105 L CA -0.211 54.689 54.840 0.100 0.000 0.955 105 L CB 0.250 42.313 42.059 0.007 0.000 1.289 105 L HN -0.056 nan 8.230 nan 0.000 0.542 106 Q N 0.523 120.366 119.800 0.072 0.000 2.291 106 Q HA -0.109 4.232 4.340 0.001 0.000 0.206 106 Q C 1.421 177.469 176.000 0.080 0.000 0.976 106 Q CA 1.050 56.895 55.803 0.071 0.000 0.875 106 Q CB -0.010 28.752 28.738 0.039 0.000 0.927 106 Q HN 0.429 nan 8.270 nan 0.000 0.450 107 Q N -0.373 119.475 119.800 0.080 0.000 2.320 107 Q HA 0.315 4.656 4.340 0.001 0.000 0.201 107 Q C 0.214 176.263 176.000 0.083 0.000 0.910 107 Q CA 0.485 56.328 55.803 0.067 0.000 0.946 107 Q CB 0.811 29.579 28.738 0.050 0.000 1.062 107 Q HN 0.337 nan 8.270 nan 0.000 0.503 108 G N 1.108 109.991 108.800 0.138 0.000 2.576 108 G HA2 0.018 3.978 3.960 0.001 0.000 0.686 108 G HA3 0.018 3.978 3.960 0.001 0.000 0.686 108 G C -1.395 173.636 174.900 0.218 0.000 1.242 108 G CA -0.599 44.581 45.100 0.133 0.000 0.819 108 G HN 0.183 nan 8.290 nan 0.000 0.655 109 Y N -0.932 119.402 120.300 0.056 0.000 2.609 109 Y HA 0.806 5.356 4.550 0.001 0.000 0.336 109 Y C -0.539 175.401 175.900 0.066 0.000 1.129 109 Y CA -1.724 56.418 58.100 0.069 0.000 1.040 109 Y CB 0.814 39.322 38.460 0.081 0.000 1.310 109 Y HN 0.615 nan 8.280 nan 0.000 0.460 110 N N 0.802 119.558 118.700 0.093 0.000 2.482 110 N HA 0.808 5.548 4.740 0.001 0.000 0.279 110 N C -1.255 174.365 175.510 0.183 0.000 1.182 110 N CA -0.250 52.818 53.050 0.031 0.000 0.969 110 N CB 1.933 40.470 38.487 0.084 0.000 1.201 110 N HN 0.971 nan 8.380 nan 0.000 0.523 111 A N 0.497 123.396 122.820 0.131 0.000 2.515 111 A HA 0.677 4.997 4.320 0.001 0.000 0.298 111 A C -1.194 176.477 177.584 0.145 0.000 1.059 111 A CA -0.577 51.590 52.037 0.216 0.000 0.698 111 A CB 1.583 20.747 19.000 0.273 0.000 1.289 111 A HN 0.630 nan 8.150 nan 0.000 0.404 112 M N 2.469 122.168 119.600 0.165 0.000 2.165 112 M HA 0.563 5.044 4.480 0.001 0.000 0.283 112 M C -0.478 175.853 176.300 0.053 0.000 0.978 112 M CA -0.186 55.154 55.300 0.068 0.000 0.948 112 M CB 1.682 34.339 32.600 0.095 0.000 1.599 112 M HN 0.977 nan 8.290 nan 0.000 0.450 113 G N 3.868 112.628 108.800 -0.066 0.000 2.415 113 G HA2 0.683 4.643 3.960 0.001 0.000 0.327 113 G HA3 0.683 4.643 3.960 0.001 0.000 0.327 113 G C -1.647 173.097 174.900 -0.259 0.000 1.182 113 G CA -0.367 44.706 45.100 -0.045 0.000 0.924 113 G HN 0.608 nan 8.290 nan 0.000 0.470 114 F N 2.037 121.988 119.950 0.000 0.000 2.415 114 F HA 0.560 5.088 4.527 0.000 0.000 0.348 114 F C 1.246 176.975 175.800 -0.119 0.000 1.119 114 F CA 0.374 58.360 58.000 -0.023 0.000 1.069 114 F CB 1.811 40.819 39.000 0.012 0.000 1.124 114 F HN 0.727 nan 8.300 nan 0.000 0.472 115 S N 2.258 117.972 115.700 0.023 0.000 4.059 115 S HA -0.383 4.087 4.470 0.001 0.000 0.624 115 S C 1.903 176.324 174.600 -0.299 0.000 2.019 115 S CA 1.749 59.941 58.200 -0.014 0.000 4.197 115 S CB -1.300 61.957 63.200 0.094 0.000 0.215 115 S HN 0.876 nan 8.310 nan 0.000 0.609 116 Q N 1.202 120.725 119.800 -0.462 0.000 2.234 116 Q HA 0.046 4.386 4.340 0.001 0.000 0.206 116 Q C 2.137 177.276 176.000 -1.435 0.000 0.980 116 Q CA 1.739 56.961 55.803 -0.968 0.000 0.869 116 Q CB -1.096 27.069 28.738 -0.955 0.000 0.912 116 Q HN 0.891 nan 8.270 nan 0.000 0.436 117 G N 1.067 109.263 108.800 -1.008 0.000 2.501 117 G HA2 -0.185 3.775 3.960 0.001 0.000 0.220 117 G HA3 -0.185 3.775 3.960 0.001 0.000 0.220 117 G C 1.249 175.794 174.900 -0.593 0.000 1.114 117 G CA 0.584 45.113 45.100 -0.951 0.000 0.757 117 G HN 0.516 nan 8.290 nan 0.000 0.559 118 G N 0.545 109.065 108.800 -0.466 0.000 2.414 118 G HA2 -0.153 3.807 3.960 0.001 0.000 0.215 118 G HA3 -0.153 3.807 3.960 0.001 0.000 0.215 118 G C 1.770 176.564 174.900 -0.177 0.000 1.188 118 G CA 1.156 46.117 45.100 -0.231 0.000 0.783 118 G HN 0.481 nan 8.290 nan 0.000 0.537 119 Q N 0.023 119.575 119.800 -0.412 0.000 2.124 119 Q HA -0.015 4.326 4.340 0.001 0.000 0.202 119 Q C 2.305 178.392 176.000 0.144 0.000 0.977 119 Q CA 1.151 56.863 55.803 -0.151 0.000 0.850 119 Q CB -0.429 28.217 28.738 -0.154 0.000 0.901 119 Q HN 0.471 nan 8.270 nan 0.000 0.429 120 F N 0.312 120.068 119.950 -0.324 0.000 2.102 120 F HA -0.111 4.416 4.527 0.001 0.000 0.298 120 F C 1.952 177.585 175.800 -0.278 0.000 1.105 120 F CA 0.683 58.385 58.000 -0.497 0.000 1.239 120 F CB -1.097 37.013 39.000 -1.484 0.000 0.991 120 F HN 0.057 nan 8.300 nan 0.000 0.474 121 L N -0.553 120.665 121.223 -0.007 0.000 2.191 121 L HA -0.165 4.175 4.340 0.001 0.000 0.212 121 L C 2.677 179.607 176.870 0.099 0.000 1.103 121 L CA 0.958 55.901 54.840 0.172 0.000 0.769 121 L CB -0.465 41.711 42.059 0.195 0.000 0.908 121 L HN 0.078 nan 8.230 nan 0.000 0.438 122 R N 0.112 120.639 120.500 0.046 0.000 2.092 122 R HA -0.139 4.201 4.340 0.001 0.000 0.231 122 R C 2.335 178.604 176.300 -0.053 0.000 1.119 122 R CA 1.230 57.300 56.100 -0.049 0.000 0.970 122 R CB -0.127 30.162 30.300 -0.017 0.000 0.864 122 R HN 0.330 nan 8.270 nan 0.000 0.440 123 A N 0.289 123.131 122.820 0.036 0.000 1.902 123 A HA -0.108 4.213 4.320 0.001 0.000 0.217 123 A C 2.226 179.813 177.584 0.006 0.000 1.181 123 A CA 1.486 53.526 52.037 0.005 0.000 0.623 123 A CB -0.598 18.559 19.000 0.261 0.000 0.818 123 A HN 0.204 nan 8.150 nan 0.000 0.443 124 V N -0.010 119.969 119.914 0.109 0.000 2.332 124 V HA -0.306 3.814 4.120 0.001 0.000 0.248 124 V C 3.051 179.188 176.094 0.072 0.000 1.055 124 V CA 2.046 64.429 62.300 0.138 0.000 1.038 124 V CB -1.243 30.729 31.823 0.250 0.000 0.651 124 V HN 0.631 nan 8.190 nan 0.000 0.450 125 A N -0.944 121.890 122.820 0.024 0.000 1.933 125 A HA -0.286 4.034 4.320 0.001 0.000 0.218 125 A C 2.160 179.700 177.584 -0.073 0.000 1.175 125 A CA 2.005 54.024 52.037 -0.031 0.000 0.628 125 A CB -0.391 18.545 19.000 -0.106 0.000 0.814 125 A HN 0.659 nan 8.150 nan 0.000 0.444 126 Q N -1.343 118.364 119.800 -0.155 0.000 2.269 126 Q HA 0.037 4.378 4.340 0.001 0.000 0.201 126 Q C 2.213 178.117 176.000 -0.159 0.000 0.946 126 Q CA 0.823 56.483 55.803 -0.238 0.000 0.877 126 Q CB 0.067 28.460 28.738 -0.575 0.000 0.963 126 Q HN 0.609 nan 8.270 nan 0.000 0.472 127 R N -0.212 120.220 120.500 -0.114 0.000 2.156 127 R HA 0.085 4.425 4.340 0.001 0.000 0.207 127 R C 0.656 177.004 176.300 0.079 0.000 1.040 127 R CA 0.830 56.950 56.100 0.033 0.000 1.013 127 R CB 0.579 30.907 30.300 0.046 0.000 0.931 127 R HN 0.250 nan 8.270 nan 0.000 0.465 128 c N -0.247 118.395 118.600 0.069 0.000 2.801 128 c HA 0.453 5.023 4.570 0.001 0.000 0.296 128 c C -1.681 172.462 174.090 0.088 0.000 1.054 128 c CA -2.051 54.327 56.329 0.081 0.000 1.442 128 c CB 1.543 44.104 42.510 0.086 0.000 1.860 128 c HN 0.166 nan 8.230 nan 0.000 0.459 129 P HA -0.005 nan 4.420 nan 0.000 0.239 129 P C 0.446 177.793 177.300 0.079 0.000 1.184 129 P CA 1.077 64.213 63.100 0.062 0.000 0.760 129 P CB 0.439 32.165 31.700 0.044 0.000 0.884 130 S N 1.157 116.912 115.700 0.091 0.000 2.647 130 S HA 0.495 4.965 4.470 0.001 0.000 0.300 130 S C -2.708 171.955 174.600 0.105 0.000 1.129 130 S CA -1.712 56.544 58.200 0.094 0.000 1.029 130 S CB 1.154 64.392 63.200 0.063 0.000 1.007 130 S HN -0.114 nan 8.310 nan 0.000 0.484 131 P HA 0.295 nan 4.420 nan 0.000 0.272 131 P C -2.871 174.602 177.300 0.287 0.000 1.223 131 P CA -1.442 61.775 63.100 0.195 0.000 0.784 131 P CB -0.203 31.619 31.700 0.203 0.000 0.923 132 P HA 0.134 nan 4.420 nan 0.000 0.276 132 P C 0.011 177.217 177.300 -0.157 0.000 1.264 132 P CA 0.079 63.208 63.100 0.049 0.000 0.769 132 P CB 0.500 32.211 31.700 0.017 0.000 0.840 133 M N 4.305 123.708 119.600 -0.327 0.000 2.233 133 M HA 0.066 4.547 4.480 0.001 0.000 0.350 133 M C 0.301 176.352 176.300 -0.414 0.000 1.176 133 M CA 0.062 54.872 55.300 -0.817 0.000 1.150 133 M CB 0.968 33.285 32.600 -0.472 0.000 1.530 133 M HN 0.123 nan 8.290 nan 0.000 0.459 134 V N 2.748 122.431 119.914 -0.385 0.000 2.785 134 V HA 0.164 4.285 4.120 0.001 0.000 0.226 134 V C 0.558 176.581 176.094 -0.118 0.000 1.127 134 V CA 0.441 62.634 62.300 -0.178 0.000 1.193 134 V CB -0.139 31.617 31.823 -0.112 0.000 0.926 134 V HN 0.769 nan 8.190 nan 0.000 0.507 135 N N 0.904 119.555 118.700 -0.081 0.000 2.466 135 N HA 0.599 5.339 4.740 0.001 0.000 0.294 135 N C -1.180 174.304 175.510 -0.044 0.000 1.129 135 N CA -0.280 52.749 53.050 -0.035 0.000 0.931 135 N CB 2.221 40.726 38.487 0.030 0.000 1.193 135 N HN 0.210 nan 8.380 nan 0.000 0.500 136 L N 1.884 123.094 121.223 -0.022 0.000 2.404 136 L HA 0.584 4.924 4.340 0.001 0.000 0.272 136 L C -1.376 175.519 176.870 0.043 0.000 0.980 136 L CA -0.338 54.515 54.840 0.021 0.000 0.836 136 L CB 0.802 42.860 42.059 -0.002 0.000 1.238 136 L HN 0.464 nan 8.230 nan 0.000 0.408 137 I N 3.840 124.409 120.570 -0.002 0.000 2.312 137 I HA 0.350 4.520 4.170 0.001 0.000 0.290 137 I C 0.109 176.199 176.117 -0.046 0.000 1.008 137 I CA -0.348 60.909 61.300 -0.072 0.000 1.226 137 I CB 1.690 39.638 38.000 -0.086 0.000 1.371 137 I HN 0.683 nan 8.210 nan 0.000 0.468 138 S N 6.689 122.373 115.700 -0.026 0.000 2.423 138 S HA 0.410 4.880 4.470 0.001 0.000 0.317 138 S C -0.400 174.169 174.600 -0.052 0.000 1.065 138 S CA -0.580 57.635 58.200 0.025 0.000 1.111 138 S CB 0.504 63.853 63.200 0.247 0.000 0.968 138 S HN 0.355 nan 8.310 nan 0.000 0.474 139 V N 5.299 125.131 119.914 -0.136 0.000 2.284 139 V HA 0.522 4.642 4.120 0.001 0.000 0.260 139 V C 1.343 177.488 176.094 0.085 0.000 1.084 139 V CA 0.082 62.337 62.300 -0.075 0.000 0.894 139 V CB -0.169 31.511 31.823 -0.237 0.000 1.119 139 V HN 1.230 nan 8.190 nan 0.000 0.484 140 G N 3.666 112.554 108.800 0.148 0.000 2.176 140 G HA2 -0.169 3.792 3.960 0.001 0.000 0.252 140 G HA3 -0.169 3.792 3.960 0.001 0.000 0.252 140 G C 0.536 175.517 174.900 0.134 0.000 1.024 140 G CA -0.025 45.244 45.100 0.282 0.000 0.755 140 G HN 1.210 nan 8.290 nan 0.000 0.507 141 G N -1.197 107.591 108.800 -0.021 0.000 2.569 141 G HA2 0.521 4.482 3.960 0.001 0.000 0.249 141 G HA3 0.521 4.482 3.960 0.001 0.000 0.249 141 G C 0.030 174.712 174.900 -0.362 0.000 1.216 141 G CA -0.339 44.594 45.100 -0.278 0.000 0.845 141 G HN 0.421 nan 8.290 nan 0.000 0.568 142 Q N 0.176 119.648 119.800 -0.547 0.000 2.626 142 Q HA 0.264 4.604 4.340 0.001 0.000 0.239 142 Q C 0.604 176.269 176.000 -0.559 0.000 1.101 142 Q CA -0.522 55.031 55.803 -0.415 0.000 0.918 142 Q CB 0.777 29.326 28.738 -0.315 0.000 1.151 142 Q HN 0.657 nan 8.270 nan 0.000 0.531 143 H N 0.547 119.389 119.070 -0.380 0.000 2.546 143 H HA 0.016 4.572 4.556 0.001 0.000 0.277 143 H C 0.554 175.506 175.328 -0.627 0.000 1.004 143 H CA 0.857 56.490 56.048 -0.692 0.000 1.231 143 H CB 0.752 29.730 29.762 -1.307 0.000 1.382 143 H HN 0.442 nan 8.280 nan 0.000 0.580 144 Q N -0.020 119.598 119.800 -0.304 0.000 2.159 144 Q HA 0.227 4.568 4.340 0.001 0.000 0.217 144 Q C 0.827 176.613 176.000 -0.356 0.000 0.818 144 Q CA 0.260 55.910 55.803 -0.256 0.000 1.008 144 Q CB 1.446 30.034 28.738 -0.250 0.000 1.148 144 Q HN 0.557 nan 8.270 nan 0.000 0.491 145 G N 0.746 109.435 108.800 -0.185 0.000 2.642 145 G HA2 -0.240 3.720 3.960 0.001 0.000 0.231 145 G HA3 -0.240 3.720 3.960 0.001 0.000 0.231 145 G C -0.363 174.579 174.900 0.070 0.000 1.338 145 G CA -0.246 44.865 45.100 0.019 0.000 0.883 145 G HN 0.559 nan 8.290 nan 0.000 0.570 146 V N -4.086 115.940 119.914 0.187 0.000 3.078 146 V HA 0.892 5.012 4.120 0.001 0.000 0.311 146 V C -0.632 175.417 176.094 -0.075 0.000 1.138 146 V CA -0.367 62.032 62.300 0.165 0.000 1.007 146 V CB 2.158 34.091 31.823 0.185 0.000 1.045 146 V HN 2.154 nan 8.190 nan 0.000 0.432 147 F N 2.051 121.826 119.950 -0.291 0.000 2.946 147 F HA 0.844 5.371 4.527 0.001 0.000 0.375 147 F C -0.056 175.564 175.800 -0.300 0.000 1.320 147 F CA 0.345 57.933 58.000 -0.687 0.000 1.181 147 F CB 0.783 39.592 39.000 -0.317 0.000 2.051 147 F HN 1.367 nan 8.300 nan 0.000 0.622 148 G N 3.108 111.638 108.800 -0.450 0.000 2.368 148 G HA2 0.339 4.299 3.960 0.001 0.000 0.303 148 G HA3 0.339 4.299 3.960 0.001 0.000 0.303 148 G C -2.242 172.696 174.900 0.064 0.000 1.590 148 G CA -1.068 43.933 45.100 -0.164 0.000 0.938 148 G HN 0.416 nan 8.290 nan 0.000 0.675 149 L N 1.134 122.393 121.223 0.059 0.000 2.325 149 L HA 0.443 4.783 4.340 0.001 0.000 0.279 149 L C -1.911 174.972 176.870 0.022 0.000 1.054 149 L CA -1.945 52.936 54.840 0.068 0.000 0.804 149 L CB 1.858 43.943 42.059 0.043 0.000 1.200 149 L HN 0.252 nan 8.230 nan 0.000 0.436 150 P HA -0.058 nan 4.420 nan 0.000 0.259 150 P C -0.347 176.947 177.300 -0.011 0.000 1.163 150 P CA 0.332 63.426 63.100 -0.010 0.000 0.760 150 P CB 0.208 31.904 31.700 -0.007 0.000 0.762 151 R N 0.311 120.799 120.500 -0.020 0.000 3.405 151 R HA -0.223 4.118 4.340 0.001 0.000 0.258 151 R C -0.406 175.888 176.300 -0.010 0.000 1.030 151 R CA 0.411 56.502 56.100 -0.016 0.000 0.691 151 R CB -2.135 28.156 30.300 -0.014 0.000 1.093 151 R HN 0.493 nan 8.270 nan 0.000 0.448 152 c N 0.775 119.369 118.600 -0.011 0.000 3.359 152 c HA 0.240 4.810 4.570 0.001 0.000 0.194 152 c C -2.084 171.996 174.090 -0.017 0.000 1.659 152 c CA -1.636 54.687 56.329 -0.010 0.000 1.338 152 c CB 0.257 42.762 42.510 -0.008 0.000 2.109 152 c HN 0.269 nan 8.230 nan 0.000 0.518 153 P HA 0.092 nan 4.420 nan 0.000 0.261 153 P C 0.917 178.206 177.300 -0.018 0.000 1.183 153 P CA 0.942 64.034 63.100 -0.014 0.000 0.761 153 P CB 0.725 32.421 31.700 -0.006 0.000 0.785 154 G N 3.181 111.961 108.800 -0.035 0.000 2.848 154 G HA2 -0.147 3.813 3.960 0.001 0.000 0.208 154 G HA3 -0.147 3.813 3.960 0.001 0.000 0.208 154 G C 1.128 176.016 174.900 -0.019 0.000 1.152 154 G CA 0.137 45.211 45.100 -0.043 0.000 0.789 154 G HN 0.378 nan 8.290 nan 0.000 0.531 155 E N 0.898 121.094 120.200 -0.007 0.000 2.072 155 E HA -0.056 4.294 4.350 0.001 0.000 0.190 155 E C 2.494 179.101 176.600 0.011 0.000 0.982 155 E CA 1.351 57.753 56.400 0.003 0.000 0.803 155 E CB -0.023 29.681 29.700 0.007 0.000 0.755 155 E HN 0.465 nan 8.360 nan 0.000 0.453 156 S N -1.424 114.283 115.700 0.012 0.000 2.602 156 S HA 0.335 4.805 4.470 0.001 0.000 0.240 156 S C 0.287 174.904 174.600 0.028 0.000 0.992 156 S CA -0.498 57.712 58.200 0.018 0.000 0.971 156 S CB 0.493 63.700 63.200 0.011 0.000 0.855 156 S HN -0.011 nan 8.310 nan 0.000 0.481 157 S N 0.887 116.608 115.700 0.034 0.000 2.736 157 S HA 0.313 4.783 4.470 0.001 0.000 0.285 157 S C 0.416 175.062 174.600 0.076 0.000 1.163 157 S CA -0.631 57.600 58.200 0.052 0.000 1.025 157 S CB 0.798 64.016 63.200 0.030 0.000 1.030 157 S HN 0.486 nan 8.310 nan 0.000 0.486 158 H N 5.938 125.020 119.070 0.018 0.000 2.353 158 H HA -0.067 4.489 4.556 0.001 0.000 0.300 158 H C 1.281 176.657 175.328 0.080 0.000 1.090 158 H CA 1.960 58.028 56.048 0.034 0.000 1.327 158 H CB 0.184 29.943 29.762 -0.005 0.000 1.383 158 H HN 0.630 nan 8.280 nan 0.000 0.508 159 I N 1.030 121.604 120.570 0.006 0.000 2.113 159 I HA -0.292 3.878 4.170 0.001 0.000 0.238 159 I C 3.167 179.296 176.117 0.019 0.000 1.070 159 I CA 0.818 62.121 61.300 0.005 0.000 1.332 159 I CB -1.613 36.423 38.000 0.061 0.000 1.044 159 I HN 0.372 nan 8.210 nan 0.000 0.402 160 c N 0.794 119.398 118.600 0.006 0.000 2.393 160 c HA -0.239 4.332 4.570 0.001 0.000 0.276 160 c C 2.700 176.761 174.090 -0.049 0.000 1.215 160 c CA 1.430 57.749 56.329 -0.016 0.000 1.743 160 c CB -1.121 41.378 42.510 -0.017 0.000 2.044 160 c HN 0.551 nan 8.230 nan 0.000 0.464 161 D N -0.571 119.799 120.400 -0.051 0.000 2.144 161 D HA -0.145 4.495 4.640 0.001 0.000 0.199 161 D C 1.827 178.088 176.300 -0.065 0.000 0.984 161 D CA 0.976 54.932 54.000 -0.073 0.000 0.834 161 D CB -0.286 40.493 40.800 -0.034 0.000 0.955 161 D HN 0.434 nan 8.370 nan 0.000 0.465 162 F N 1.054 120.861 119.950 -0.239 0.000 2.026 162 F HA -0.144 4.384 4.527 0.001 0.000 0.296 162 F C 2.094 177.819 175.800 -0.126 0.000 1.133 162 F CA 1.481 59.337 58.000 -0.240 0.000 1.188 162 F CB -0.760 37.992 39.000 -0.413 0.000 0.968 162 F HN -0.031 nan 8.300 nan 0.000 0.476 163 I N 1.001 121.460 120.570 -0.185 0.000 2.074 163 I HA -0.481 3.690 4.170 0.001 0.000 0.238 163 I C 2.753 178.724 176.117 -0.244 0.000 1.037 163 I CA 2.503 63.659 61.300 -0.239 0.000 1.301 163 I CB -0.785 37.167 38.000 -0.079 0.000 1.016 163 I HN 0.244 nan 8.210 nan 0.000 0.400 164 R N 1.600 122.013 120.500 -0.145 0.000 2.091 164 R HA -0.196 4.144 4.340 0.001 0.000 0.238 164 R C 2.014 178.346 176.300 0.053 0.000 1.136 164 R CA 1.654 57.736 56.100 -0.029 0.000 0.959 164 R CB -0.621 29.552 30.300 -0.212 0.000 0.856 164 R HN 0.340 nan 8.270 nan 0.000 0.437 165 K N 0.741 121.111 120.400 -0.051 0.000 2.365 165 K HA -0.027 4.294 4.320 0.001 0.000 0.199 165 K C 0.867 177.419 176.600 -0.080 0.000 1.045 165 K CA 1.436 57.763 56.287 0.067 0.000 0.962 165 K CB 0.255 32.777 32.500 0.036 0.000 0.759 165 K HN 0.468 nan 8.250 nan 0.000 0.469 166 T N -2.055 112.317 114.554 -0.304 0.000 3.258 166 T HA 0.318 4.669 4.350 0.001 0.000 0.259 166 T C 0.937 175.483 174.700 -0.257 0.000 0.963 166 T CA -0.371 61.505 62.100 -0.373 0.000 0.919 166 T CB -0.058 68.329 68.868 -0.802 0.000 1.110 166 T HN -0.004 nan 8.240 nan 0.000 0.550 167 L N -0.558 120.559 121.223 -0.176 0.000 2.885 167 L HA 0.306 4.646 4.340 0.001 0.000 0.251 167 L C 1.853 178.590 176.870 -0.222 0.000 1.071 167 L CA -0.188 54.486 54.840 -0.277 0.000 0.956 167 L CB -0.046 41.713 42.059 -0.501 0.000 1.483 167 L HN 0.160 nan 8.230 nan 0.000 0.525 168 N N 1.676 120.394 118.700 0.029 0.000 2.348 168 N HA -0.143 4.597 4.740 0.001 0.000 0.185 168 N C 1.678 177.236 175.510 0.080 0.000 1.019 168 N CA 1.376 54.526 53.050 0.168 0.000 0.880 168 N CB -0.021 38.710 38.487 0.406 0.000 0.965 168 N HN 0.292 nan 8.380 nan 0.000 0.437 169 A N 0.075 122.903 122.820 0.013 0.000 2.168 169 A HA 0.170 4.490 4.320 0.001 0.000 0.215 169 A C 2.049 179.613 177.584 -0.033 0.000 1.152 169 A CA 1.507 53.549 52.037 0.007 0.000 0.716 169 A CB -0.229 18.759 19.000 -0.020 0.000 0.794 169 A HN 0.391 nan 8.150 nan 0.000 0.465 170 G N -2.256 106.480 108.800 -0.107 0.000 2.535 170 G HA2 0.315 4.275 3.960 0.001 0.000 0.191 170 G HA3 0.315 4.275 3.960 0.001 0.000 0.191 170 G C 1.377 176.163 174.900 -0.191 0.000 1.242 170 G CA 0.753 45.779 45.100 -0.123 0.000 0.797 170 G HN 0.625 nan 8.290 nan 0.000 0.863 171 A N 0.397 123.000 122.820 -0.361 0.000 2.148 171 A HA -0.033 4.287 4.320 0.001 0.000 0.222 171 A C 1.662 178.987 177.584 -0.433 0.000 1.161 171 A CA 1.268 52.998 52.037 -0.512 0.000 0.662 171 A CB -0.568 17.920 19.000 -0.853 0.000 0.799 171 A HN 0.421 nan 8.150 nan 0.000 0.466 172 Y N -0.419 119.902 120.300 0.036 0.000 2.485 172 Y HA 0.194 4.744 4.550 0.000 0.000 0.260 172 Y C 0.885 176.770 175.900 -0.025 0.000 1.173 172 Y CA -1.269 56.864 58.100 0.055 0.000 1.252 172 Y CB -0.391 38.122 38.460 0.088 0.000 1.123 172 Y HN 0.329 nan 8.280 nan 0.000 0.524 173 N N 2.000 120.728 118.700 0.046 0.000 2.492 173 N HA -0.078 4.662 4.740 0.001 0.000 0.262 173 N C 1.382 176.922 175.510 0.050 0.000 1.202 173 N CA 0.246 53.303 53.050 0.012 0.000 0.926 173 N CB 0.880 39.358 38.487 -0.015 0.000 1.078 173 N HN 0.305 nan 8.380 nan 0.000 0.454 174 K N 3.379 123.812 120.400 0.055 0.000 2.113 174 K HA -0.193 4.128 4.320 0.001 0.000 0.208 174 K C 1.634 178.269 176.600 0.058 0.000 1.047 174 K CA 1.614 57.947 56.287 0.076 0.000 0.928 174 K CB -0.155 32.388 32.500 0.071 0.000 0.716 174 K HN 0.656 nan 8.250 nan 0.000 0.446 175 A N 1.377 124.218 122.820 0.035 0.000 1.877 175 A HA -0.137 4.184 4.320 0.001 0.000 0.216 175 A C 2.037 179.637 177.584 0.026 0.000 1.186 175 A CA 1.298 53.351 52.037 0.025 0.000 0.620 175 A CB -0.423 18.583 19.000 0.010 0.000 0.822 175 A HN 0.283 nan 8.150 nan 0.000 0.443 176 I N -0.178 120.402 120.570 0.016 0.000 2.202 176 I HA -0.195 3.975 4.170 0.001 0.000 0.242 176 I C 2.607 178.745 176.117 0.034 0.000 1.091 176 I CA 1.229 62.532 61.300 0.005 0.000 1.368 176 I CB -1.399 36.577 38.000 -0.041 0.000 1.058 176 I HN 0.389 nan 8.210 nan 0.000 0.410 177 Q N 0.831 120.669 119.800 0.064 0.000 2.135 177 Q HA -0.204 4.136 4.340 0.001 0.000 0.204 177 Q C 1.789 177.847 176.000 0.096 0.000 0.981 177 Q CA 1.356 57.223 55.803 0.106 0.000 0.856 177 Q CB -0.226 28.610 28.738 0.164 0.000 0.902 177 Q HN 0.617 nan 8.270 nan 0.000 0.425 178 E N -0.237 120.012 120.200 0.080 0.000 2.502 178 E HA -0.028 4.322 4.350 0.001 0.000 0.194 178 E C 1.193 177.835 176.600 0.070 0.000 1.062 178 E CA 0.113 56.556 56.400 0.072 0.000 0.867 178 E CB 0.263 30.000 29.700 0.062 0.000 0.888 178 E HN 0.229 nan 8.360 nan 0.000 0.510 179 R N -0.516 120.032 120.500 0.079 0.000 2.568 179 R HA 0.277 4.617 4.340 0.001 0.000 0.254 179 R C 0.228 176.628 176.300 0.167 0.000 0.925 179 R CA -0.093 56.073 56.100 0.109 0.000 1.025 179 R CB 0.995 31.344 30.300 0.081 0.000 1.428 179 R HN -0.026 nan 8.270 nan 0.000 0.573 180 L N 1.711 123.005 121.223 0.118 0.000 2.294 180 L HA 0.265 4.605 4.340 0.001 0.000 0.283 180 L C 1.247 178.151 176.870 0.057 0.000 1.015 180 L CA -0.426 54.481 54.840 0.113 0.000 0.831 180 L CB 2.106 44.199 42.059 0.057 0.000 1.217 180 L HN -0.099 nan 8.230 nan 0.000 0.420 181 V N 2.941 122.884 119.914 0.049 0.000 2.287 181 V HA -0.301 3.819 4.120 0.001 0.000 0.248 181 V C 2.017 178.088 176.094 -0.039 0.000 1.053 181 V CA 1.809 64.127 62.300 0.031 0.000 1.027 181 V CB -0.320 31.533 31.823 0.050 0.000 0.646 181 V HN 0.821 nan 8.190 nan 0.000 0.447 182 Q N 0.211 119.924 119.800 -0.145 0.000 2.135 182 Q HA -0.114 4.227 4.340 0.001 0.000 0.204 182 Q C 2.260 178.049 176.000 -0.351 0.000 0.981 182 Q CA 1.867 57.399 55.803 -0.452 0.000 0.856 182 Q CB -0.822 27.785 28.738 -0.217 0.000 0.902 182 Q HN 0.669 nan 8.270 nan 0.000 0.425 183 A N 0.623 123.367 122.820 -0.126 0.000 1.972 183 A HA -0.207 4.114 4.320 0.001 0.000 0.219 183 A C 1.795 179.462 177.584 0.137 0.000 1.169 183 A CA 1.405 53.422 52.037 -0.034 0.000 0.635 183 A CB -0.394 18.567 19.000 -0.065 0.000 0.810 183 A HN 0.390 nan 8.150 nan 0.000 0.446 184 E N -1.545 118.741 120.200 0.144 0.000 2.409 184 E HA -0.153 4.198 4.350 0.001 0.000 0.198 184 E C 0.446 177.357 176.600 0.519 0.000 1.024 184 E CA 1.188 57.780 56.400 0.320 0.000 0.861 184 E CB -0.154 29.700 29.700 0.257 0.000 0.788 184 E HN 1.026 nan 8.360 nan 0.000 0.521 185 Y N -3.439 117.102 120.300 0.402 0.000 2.719 185 Y HA 0.257 4.807 4.550 0.000 0.000 0.251 185 Y C -0.482 175.630 175.900 0.353 0.000 1.159 185 Y CA -1.286 57.038 58.100 0.374 0.000 1.166 185 Y CB -0.646 38.006 38.460 0.319 0.000 1.219 185 Y HN -0.017 nan 8.280 nan 0.000 0.551 186 W N 3.954 125.378 121.300 0.208 0.000 2.311 186 W HA 0.340 5.000 4.660 0.000 0.000 0.310 186 W C -1.218 175.497 176.519 0.327 0.000 1.274 186 W CA -0.086 57.381 57.345 0.204 0.000 1.215 186 W CB 0.486 29.983 29.460 0.062 0.000 1.227 186 W HN 0.408 nan 8.180 nan 0.000 0.523 187 H N 4.938 123.852 119.070 -0.260 0.000 2.792 187 H HA 0.089 4.646 4.556 0.001 0.000 0.298 187 H C -1.000 174.084 175.328 -0.406 0.000 1.042 187 H CA -0.706 55.033 56.048 -0.515 0.000 1.300 187 H CB 0.765 30.083 29.762 -0.741 0.000 1.431 187 H HN 0.289 nan 8.280 nan 0.000 0.496 188 D N 6.045 126.442 120.400 -0.005 0.000 2.325 188 D HA 0.103 4.743 4.640 0.001 0.000 0.251 188 D C -1.824 174.354 176.300 -0.203 0.000 1.196 188 D CA -2.424 51.413 54.000 -0.272 0.000 0.866 188 D CB 1.905 42.814 40.800 0.183 0.000 1.101 188 D HN 0.359 nan 8.370 nan 0.000 0.476 189 P HA 0.089 nan 4.420 nan 0.000 0.226 189 P C 1.218 178.414 177.300 -0.173 0.000 1.161 189 P CA 0.395 63.344 63.100 -0.250 0.000 0.804 189 P CB 0.470 31.939 31.700 -0.386 0.000 0.829 190 I N -0.703 119.712 120.570 -0.259 0.000 2.146 190 I HA -0.103 4.067 4.170 0.001 0.000 0.231 190 I C 1.532 177.642 176.117 -0.012 0.000 1.063 190 I CA 0.833 62.066 61.300 -0.112 0.000 1.340 190 I CB -0.322 37.624 38.000 -0.091 0.000 1.100 190 I HN -0.263 nan 8.210 nan 0.000 0.403 191 R N 1.784 122.304 120.500 0.033 0.000 4.496 191 R HA 0.029 4.370 4.340 0.001 0.000 0.211 191 R C 0.969 177.348 176.300 0.131 0.000 1.738 191 R CA 0.178 56.333 56.100 0.092 0.000 1.528 191 R CB -0.710 29.668 30.300 0.130 0.000 1.414 191 R HN 0.262 nan 8.270 nan 0.000 0.812 192 E N 0.040 120.314 120.200 0.124 0.000 2.338 192 E HA -0.173 4.177 4.350 0.001 0.000 0.197 192 E C 0.157 176.855 176.600 0.163 0.000 1.007 192 E CA 1.487 58.012 56.400 0.208 0.000 0.849 192 E CB 0.341 30.170 29.700 0.215 0.000 0.774 192 E HN 0.606 nan 8.360 nan 0.000 0.506 193 D N 0.048 120.503 120.400 0.091 0.000 2.144 193 D HA -0.154 4.487 4.640 0.001 0.000 0.200 193 D C 1.645 177.946 176.300 0.000 0.000 0.978 193 D CA 1.014 55.036 54.000 0.036 0.000 0.833 193 D CB -0.020 40.803 40.800 0.039 0.000 0.961 193 D HN 0.299 nan 8.370 nan 0.000 0.470 194 I N -0.225 120.370 120.570 0.042 0.000 2.500 194 I HA -0.170 4.001 4.170 0.001 0.000 0.252 194 I C 2.092 178.065 176.117 -0.240 0.000 1.142 194 I CA 0.560 61.890 61.300 0.050 0.000 1.451 194 I CB -0.256 37.827 38.000 0.138 0.000 1.093 194 I HN 0.034 nan 8.210 nan 0.000 0.430 195 Y N 2.584 122.629 120.300 -0.425 0.000 2.145 195 Y HA -0.186 4.364 4.550 0.001 0.000 0.286 195 Y C 2.656 178.347 175.900 -0.349 0.000 1.145 195 Y CA 1.372 59.080 58.100 -0.652 0.000 1.148 195 Y CB -0.402 37.936 38.460 -0.203 0.000 0.981 195 Y HN -0.062 nan 8.280 nan 0.000 0.507 196 R N 0.092 120.209 120.500 -0.638 0.000 2.081 196 R HA -0.153 4.187 4.340 0.001 0.000 0.235 196 R C 1.646 177.673 176.300 -0.454 0.000 1.131 196 R CA 1.546 57.273 56.100 -0.621 0.000 0.960 196 R CB -0.462 29.666 30.300 -0.285 0.000 0.856 196 R HN 0.401 nan 8.270 nan 0.000 0.436 197 N N -0.217 118.255 118.700 -0.380 0.000 2.446 197 N HA -0.050 4.690 4.740 0.001 0.000 0.179 197 N C 0.794 175.944 175.510 -0.599 0.000 1.054 197 N CA 1.037 53.818 53.050 -0.448 0.000 0.905 197 N CB 0.137 38.351 38.487 -0.455 0.000 0.973 197 N HN 0.445 nan 8.380 nan 0.000 0.448 198 H N -1.871 117.061 119.070 -0.229 0.000 3.046 198 H HA 0.263 4.819 4.556 0.000 0.000 0.262 198 H C 0.155 175.467 175.328 -0.027 0.000 1.044 198 H CA -0.185 55.798 56.048 -0.109 0.000 1.209 198 H CB 0.587 30.327 29.762 -0.037 0.000 1.507 198 H HN -0.082 nan 8.280 nan 0.000 0.507 199 S N 1.428 117.101 115.700 -0.046 0.000 2.531 199 S HA 0.072 4.542 4.470 0.001 0.000 0.279 199 S C 1.402 176.060 174.600 0.096 0.000 1.305 199 S CA -0.564 57.719 58.200 0.138 0.000 1.058 199 S CB 0.195 63.453 63.200 0.097 0.000 0.899 199 S HN 0.510 nan 8.310 nan 0.000 0.493 200 I N 2.495 123.183 120.570 0.195 0.000 3.793 200 I HA 0.299 4.470 4.170 0.001 0.000 0.315 200 I C 0.899 177.165 176.117 0.249 0.000 1.275 200 I CA 0.362 61.767 61.300 0.174 0.000 1.214 200 I CB -0.068 38.035 38.000 0.171 0.000 1.018 200 I HN 0.606 nan 8.210 nan 0.000 0.439 201 F N 0.697 120.714 119.950 0.111 0.000 2.043 201 F HA 0.282 4.809 4.527 0.000 0.000 0.236 201 F C 1.586 177.458 175.800 0.119 0.000 1.117 201 F CA 0.135 58.199 58.000 0.107 0.000 1.263 201 F CB -0.381 38.690 39.000 0.118 0.000 1.642 201 F HN -0.095 nan 8.300 nan 0.000 0.518 202 L N 1.794 123.017 121.223 -0.000 0.000 1.990 202 L HA -0.105 4.235 4.340 0.001 0.000 0.213 202 L C 2.454 179.280 176.870 -0.074 0.000 1.072 202 L CA 2.572 57.361 54.840 -0.086 0.000 0.755 202 L CB -1.283 40.918 42.059 0.238 0.000 0.889 202 L HN 0.357 nan 8.230 nan 0.000 0.432 203 A N -1.126 121.652 122.820 -0.069 0.000 1.948 203 A HA -0.331 3.990 4.320 0.001 0.000 0.220 203 A C 2.057 179.558 177.584 -0.137 0.000 1.177 203 A CA 2.183 54.068 52.037 -0.253 0.000 0.636 203 A CB -1.029 17.658 19.000 -0.523 0.000 0.815 203 A HN 0.629 nan 8.150 nan 0.000 0.449 204 D N 0.172 120.516 120.400 -0.094 0.000 2.077 204 D HA -0.132 4.508 4.640 0.001 0.000 0.196 204 D C 1.778 178.142 176.300 0.106 0.000 0.986 204 D CA 1.666 55.666 54.000 -0.000 0.000 0.829 204 D CB -0.307 40.520 40.800 0.044 0.000 0.983 204 D HN 0.581 nan 8.370 nan 0.000 0.453 205 I N -2.354 118.173 120.570 -0.071 0.000 3.334 205 I HA 0.074 4.244 4.170 0.001 0.000 0.282 205 I C 0.585 176.708 176.117 0.009 0.000 1.313 205 I CA 0.725 61.960 61.300 -0.107 0.000 1.396 205 I CB -0.223 37.534 38.000 -0.405 0.000 1.054 205 I HN -0.148 nan 8.210 nan 0.000 0.495 206 N N 1.364 120.084 118.700 0.033 0.000 2.214 206 N HA 0.049 4.789 4.740 0.001 0.000 0.214 206 N C -0.148 175.408 175.510 0.078 0.000 1.132 206 N CA 0.079 53.189 53.050 0.100 0.000 0.856 206 N CB 0.251 38.810 38.487 0.120 0.000 1.020 206 N HN 0.253 nan 8.380 nan 0.000 0.509 207 Q N -0.561 119.282 119.800 0.072 0.000 2.494 207 Q HA -0.212 4.128 4.340 0.001 0.000 0.272 207 Q C 0.255 176.245 176.000 -0.016 0.000 1.145 207 Q CA 0.590 56.410 55.803 0.028 0.000 0.943 207 Q CB -1.462 27.296 28.738 0.033 0.000 1.338 207 Q HN 0.427 nan 8.270 nan 0.000 0.492 208 E N 0.216 120.386 120.200 -0.050 0.000 2.106 208 E HA -0.090 4.260 4.350 0.001 0.000 0.192 208 E C 1.811 178.347 176.600 -0.108 0.000 0.984 208 E CA 1.056 57.401 56.400 -0.092 0.000 0.806 208 E CB 0.084 29.660 29.700 -0.208 0.000 0.750 208 E HN 0.358 nan 8.360 nan 0.000 0.458 209 R N -0.307 120.122 120.500 -0.119 0.000 2.062 209 R HA 0.119 4.459 4.340 0.001 0.000 0.226 209 R C 0.898 177.145 176.300 -0.088 0.000 1.125 209 R CA 1.232 57.264 56.100 -0.115 0.000 0.966 209 R CB 0.168 30.395 30.300 -0.121 0.000 0.861 209 R HN 0.149 nan 8.270 nan 0.000 0.433 210 G N -1.862 106.887 108.800 -0.086 0.000 2.673 210 G HA2 0.351 4.311 3.960 0.001 0.000 0.292 210 G HA3 0.351 4.311 3.960 0.001 0.000 0.292 210 G C -1.605 173.244 174.900 -0.084 0.000 1.450 210 G CA -0.815 44.238 45.100 -0.078 0.000 0.837 210 G HN -0.028 nan 8.290 nan 0.000 0.505 211 V N 1.099 120.971 119.914 -0.071 0.000 2.450 211 V HA 0.103 4.224 4.120 0.001 0.000 0.281 211 V C 0.671 176.697 176.094 -0.114 0.000 1.019 211 V CA -0.188 62.070 62.300 -0.069 0.000 1.062 211 V CB 0.713 32.507 31.823 -0.049 0.000 0.979 211 V HN 0.657 nan 8.190 nan 0.000 0.477 212 N N 3.483 122.084 118.700 -0.165 0.000 2.415 212 N HA 0.110 4.851 4.740 0.001 0.000 0.246 212 N C 1.172 176.596 175.510 -0.145 0.000 1.078 212 N CA -0.214 52.654 53.050 -0.303 0.000 0.942 212 N CB 0.677 38.663 38.487 -0.835 0.000 1.140 212 N HN 0.764 nan 8.380 nan 0.000 0.501 213 E N 2.064 122.201 120.200 -0.105 0.000 2.097 213 E HA -0.269 4.081 4.350 0.001 0.000 0.196 213 E C 1.432 178.030 176.600 -0.003 0.000 1.000 213 E CA 1.687 58.059 56.400 -0.045 0.000 0.804 213 E CB 0.083 29.756 29.700 -0.046 0.000 0.740 213 E HN 0.725 nan 8.360 nan 0.000 0.454 214 S N -0.728 114.973 115.700 0.002 0.000 2.383 214 S HA -0.167 4.303 4.470 0.001 0.000 0.227 214 S C 1.947 176.654 174.600 0.178 0.000 1.026 214 S CA 0.747 58.990 58.200 0.072 0.000 0.981 214 S CB -0.592 62.655 63.200 0.078 0.000 0.818 214 S HN 0.317 nan 8.310 nan 0.000 0.472 215 Y N 2.567 122.851 120.300 -0.026 0.000 2.081 215 Y HA -0.092 4.459 4.550 0.001 0.000 0.280 215 Y C 2.647 178.521 175.900 -0.044 0.000 1.163 215 Y CA 1.179 59.260 58.100 -0.033 0.000 1.135 215 Y CB -0.974 37.464 38.460 -0.036 0.000 0.970 215 Y HN 0.373 nan 8.280 nan 0.000 0.498 216 K N 0.709 121.187 120.400 0.131 0.000 2.026 216 K HA -0.255 4.066 4.320 0.001 0.000 0.208 216 K C 2.302 178.906 176.600 0.007 0.000 1.048 216 K CA 1.955 58.263 56.287 0.035 0.000 0.929 216 K CB -0.233 32.272 32.500 0.008 0.000 0.713 216 K HN 0.232 nan 8.250 nan 0.000 0.439 217 K N 0.451 120.861 120.400 0.017 0.000 2.032 217 K HA -0.161 4.159 4.320 0.001 0.000 0.209 217 K C 1.829 178.428 176.600 -0.003 0.000 1.048 217 K CA 1.812 58.101 56.287 0.002 0.000 0.927 217 K CB -0.073 32.432 32.500 0.009 0.000 0.712 217 K HN 0.199 nan 8.250 nan 0.000 0.441 218 N N 0.937 119.645 118.700 0.012 0.000 2.120 218 N HA -0.173 4.568 4.740 0.001 0.000 0.188 218 N C 1.813 177.292 175.510 -0.051 0.000 1.024 218 N CA 1.007 54.052 53.050 -0.008 0.000 0.852 218 N CB -0.267 38.227 38.487 0.012 0.000 1.003 218 N HN 0.158 nan 8.380 nan 0.000 0.424 219 L N 1.307 122.489 121.223 -0.068 0.000 2.056 219 L HA 0.038 4.378 4.340 0.001 0.000 0.207 219 L C 2.200 179.006 176.870 -0.106 0.000 1.078 219 L CA 1.287 56.053 54.840 -0.124 0.000 0.749 219 L CB -0.381 41.596 42.059 -0.138 0.000 0.901 219 L HN 0.090 nan 8.230 nan 0.000 0.433 220 M N -1.315 118.244 119.600 -0.069 0.000 2.374 220 M HA -0.108 4.372 4.480 0.001 0.000 0.264 220 M C 2.092 178.363 176.300 -0.048 0.000 1.067 220 M CA 1.222 56.489 55.300 -0.055 0.000 1.103 220 M CB -0.516 32.057 32.600 -0.044 0.000 1.402 220 M HN 0.398 nan 8.290 nan 0.000 0.444 221 A N 0.646 123.437 122.820 -0.049 0.000 2.121 221 A HA 0.060 4.380 4.320 0.001 0.000 0.218 221 A C 1.167 178.718 177.584 -0.055 0.000 1.154 221 A CA 0.491 52.502 52.037 -0.043 0.000 0.679 221 A CB -0.590 18.390 19.000 -0.035 0.000 0.795 221 A HN 0.367 nan 8.150 nan 0.000 0.458 222 L N -0.426 120.752 121.223 -0.074 0.000 2.467 222 L HA 0.087 4.427 4.340 0.001 0.000 0.270 222 L C 1.384 178.226 176.870 -0.048 0.000 1.205 222 L CA -0.577 54.214 54.840 -0.082 0.000 0.828 222 L CB 0.472 42.462 42.059 -0.116 0.000 1.101 222 L HN 0.147 nan 8.230 nan 0.000 0.479 223 K N 1.120 121.498 120.400 -0.036 0.000 2.244 223 K HA 0.198 4.518 4.320 0.001 0.000 0.200 223 K C 0.040 176.645 176.600 0.008 0.000 1.052 223 K CA 0.908 57.188 56.287 -0.010 0.000 0.980 223 K CB 0.264 32.762 32.500 -0.003 0.000 0.838 223 K HN 0.397 nan 8.250 nan 0.000 0.481 224 K N 0.203 120.607 120.400 0.007 0.000 2.553 224 K HA 0.226 4.546 4.320 0.001 0.000 0.250 224 K C -1.836 174.766 176.600 0.003 0.000 0.953 224 K CA -0.532 55.755 56.287 0.001 0.000 0.800 224 K CB 1.710 34.229 32.500 0.032 0.000 1.243 224 K HN -0.192 nan 8.250 nan 0.000 0.435 225 F N 4.828 124.640 119.950 -0.230 0.000 2.359 225 F HA 0.362 4.889 4.527 0.001 0.000 0.369 225 F C -1.164 174.404 175.800 -0.386 0.000 1.084 225 F CA -1.136 56.702 58.000 -0.270 0.000 1.096 225 F CB 0.697 39.562 39.000 -0.226 0.000 1.335 225 F HN 0.090 nan 8.300 nan 0.000 0.457 226 V N 7.577 127.236 119.914 -0.425 0.000 2.406 226 V HA 0.300 4.421 4.120 0.001 0.000 0.272 226 V C 0.226 175.962 176.094 -0.597 0.000 1.043 226 V CA -0.240 61.681 62.300 -0.633 0.000 0.915 226 V CB 1.203 32.574 31.823 -0.753 0.000 0.988 226 V HN 0.670 nan 8.190 nan 0.000 0.466 227 M N 5.507 124.701 119.600 -0.677 0.000 2.044 227 M HA 0.414 4.895 4.480 0.001 0.000 0.333 227 M C -0.835 175.460 176.300 -0.008 0.000 1.004 227 M CA -0.451 54.600 55.300 -0.414 0.000 0.954 227 M CB 1.667 33.906 32.600 -0.602 0.000 1.468 227 M HN 0.369 nan 8.290 nan 0.000 0.414 228 V N 3.796 123.708 119.914 -0.004 0.000 2.498 228 V HA 0.362 4.483 4.120 0.001 0.000 0.279 228 V C 0.038 176.044 176.094 -0.148 0.000 1.048 228 V CA -0.412 61.873 62.300 -0.026 0.000 0.967 228 V CB 1.380 33.123 31.823 -0.133 0.000 0.988 228 V HN 0.693 nan 8.190 nan 0.000 0.473 229 K N 4.281 124.509 120.400 -0.286 0.000 2.463 229 K HA 0.474 4.794 4.320 0.001 0.000 0.255 229 K C -1.539 174.723 176.600 -0.564 0.000 0.942 229 K CA -0.619 55.386 56.287 -0.470 0.000 0.814 229 K CB 1.136 33.102 32.500 -0.890 0.000 1.122 229 K HN 0.440 nan 8.250 nan 0.000 0.425 230 F N 5.514 125.344 119.950 -0.200 0.000 2.405 230 F HA 0.110 4.637 4.527 0.000 0.000 0.358 230 F C 1.354 177.041 175.800 -0.187 0.000 1.151 230 F CA -0.707 57.183 58.000 -0.184 0.000 1.161 230 F CB 0.563 39.495 39.000 -0.113 0.000 1.245 230 F HN 0.586 nan 8.300 nan 0.000 0.545 231 L N 3.041 124.205 121.223 -0.098 0.000 2.021 231 L HA -0.287 4.054 4.340 0.001 0.000 0.215 231 L C 1.433 178.267 176.870 -0.060 0.000 1.074 231 L CA 1.855 56.623 54.840 -0.120 0.000 0.760 231 L CB -0.741 41.248 42.059 -0.116 0.000 0.889 231 L HN 0.506 nan 8.230 nan 0.000 0.433 232 N N -0.968 117.724 118.700 -0.013 0.000 2.327 232 N HA 0.036 4.777 4.740 0.001 0.000 0.231 232 N C -0.192 175.317 175.510 -0.002 0.000 1.130 232 N CA -0.111 52.931 53.050 -0.013 0.000 0.845 232 N CB -0.379 38.100 38.487 -0.013 0.000 1.073 232 N HN 0.200 nan 8.380 nan 0.000 0.496 233 D N 0.889 121.300 120.400 0.019 0.000 2.450 233 D HA -0.023 4.617 4.640 0.001 0.000 0.247 233 D C 0.670 176.956 176.300 -0.024 0.000 1.162 233 D CA 0.691 54.704 54.000 0.022 0.000 0.879 233 D CB 0.786 41.629 40.800 0.072 0.000 1.163 233 D HN 0.341 nan 8.370 nan 0.000 0.472 234 T N 0.935 115.467 114.554 -0.036 0.000 3.084 234 T HA 0.159 4.510 4.350 0.001 0.000 0.270 234 T C 1.487 176.148 174.700 -0.064 0.000 1.008 234 T CA -0.371 61.703 62.100 -0.044 0.000 0.900 234 T CB 0.251 69.100 68.868 -0.032 0.000 1.084 234 T HN 0.302 nan 8.240 nan 0.000 0.538 235 I N 0.701 121.203 120.570 -0.115 0.000 3.445 235 I HA 0.284 4.454 4.170 0.001 0.000 0.288 235 I C 0.463 176.465 176.117 -0.193 0.000 1.198 235 I CA 0.251 61.448 61.300 -0.172 0.000 1.417 235 I CB 0.121 37.941 38.000 -0.301 0.000 1.205 235 I HN 0.101 nan 8.210 nan 0.000 0.448 236 V N 3.399 123.180 119.914 -0.221 0.000 2.348 236 V HA 0.223 4.343 4.120 0.001 0.000 0.270 236 V C -0.666 175.384 176.094 -0.074 0.000 1.037 236 V CA -0.432 61.780 62.300 -0.147 0.000 0.872 236 V CB 1.302 33.035 31.823 -0.150 0.000 1.002 236 V HN 0.146 nan 8.190 nan 0.000 0.464 237 D N 7.624 128.003 120.400 -0.035 0.000 2.381 237 D HA 0.466 5.106 4.640 0.001 0.000 0.235 237 D C -2.513 173.784 176.300 -0.006 0.000 1.068 237 D CA -1.802 52.180 54.000 -0.030 0.000 0.832 237 D CB 2.487 43.284 40.800 -0.006 0.000 1.101 237 D HN 0.281 nan 8.370 nan 0.000 0.515 238 P HA 0.060 nan 4.420 nan 0.000 0.282 238 P C 1.114 178.328 177.300 -0.143 0.000 1.259 238 P CA -0.603 62.326 63.100 -0.285 0.000 0.826 238 P CB 1.721 32.977 31.700 -0.739 0.000 1.064 239 V N -1.118 118.713 119.914 -0.138 0.000 2.626 239 V HA -0.173 3.947 4.120 0.001 0.000 0.252 239 V C 1.636 177.664 176.094 -0.111 0.000 1.067 239 V CA 1.692 63.927 62.300 -0.109 0.000 1.081 239 V CB -1.528 30.221 31.823 -0.124 0.000 0.686 239 V HN 0.388 nan 8.190 nan 0.000 0.468 240 D N 1.000 121.331 120.400 -0.114 0.000 2.190 240 D HA -0.216 4.424 4.640 0.001 0.000 0.200 240 D C 2.274 178.625 176.300 0.085 0.000 0.992 240 D CA 1.940 55.919 54.000 -0.036 0.000 0.854 240 D CB -0.128 40.644 40.800 -0.046 0.000 0.936 240 D HN 0.590 nan 8.370 nan 0.000 0.462 241 S N 0.458 116.205 115.700 0.079 0.000 2.440 241 S HA -0.198 4.272 4.470 0.001 0.000 0.240 241 S C 1.683 176.334 174.600 0.086 0.000 1.014 241 S CA 1.026 59.289 58.200 0.106 0.000 0.980 241 S CB -0.131 63.111 63.200 0.071 0.000 0.775 241 S HN 0.252 nan 8.310 nan 0.000 0.499 242 E N -1.262 118.982 120.200 0.073 0.000 2.268 242 E HA -0.093 4.257 4.350 0.001 0.000 0.195 242 E C 0.398 177.204 176.600 0.342 0.000 0.995 242 E CA 0.652 57.120 56.400 0.112 0.000 0.836 242 E CB 0.038 29.735 29.700 -0.006 0.000 0.763 242 E HN 0.639 nan 8.360 nan 0.000 0.491 243 W N -0.732 120.653 121.300 0.140 0.000 2.926 243 W HA 0.253 4.914 4.660 0.000 0.000 0.419 243 W C -0.401 176.358 176.519 0.400 0.000 0.993 243 W CA -1.031 56.474 57.345 0.267 0.000 2.025 243 W CB -0.247 29.402 29.460 0.316 0.000 1.152 243 W HN -0.038 nan 8.180 nan 0.000 0.659 244 F N -0.342 119.819 119.950 0.351 0.000 2.926 244 F HA -0.196 4.331 4.527 0.000 0.000 0.288 244 F C 1.092 177.026 175.800 0.225 0.000 0.756 244 F CA 0.683 58.843 58.000 0.266 0.000 1.292 244 F CB -1.191 37.939 39.000 0.217 0.000 1.482 244 F HN -0.041 nan 8.300 nan 0.000 0.400 245 G N -0.895 108.145 108.800 0.401 0.000 2.642 245 G HA2 0.633 4.593 3.960 0.001 0.000 0.291 245 G HA3 0.633 4.593 3.960 0.001 0.000 0.291 245 G C -1.208 173.890 174.900 0.331 0.000 1.345 245 G CA -0.013 45.264 45.100 0.295 0.000 1.043 245 G HN 0.297 nan 8.290 nan 0.000 0.528 246 F N -2.956 116.987 119.950 -0.012 0.000 3.031 246 F HA 0.391 4.918 4.527 0.001 0.000 0.326 246 F C -1.540 174.181 175.800 -0.131 0.000 1.143 246 F CA -1.610 56.314 58.000 -0.128 0.000 0.871 246 F CB 0.298 39.251 39.000 -0.079 0.000 1.377 246 F HN 0.464 nan 8.300 nan 0.000 0.462 247 Y N 2.784 122.585 120.300 -0.832 0.000 2.597 247 Y HA 0.255 4.806 4.550 0.000 0.000 0.336 247 Y C 0.876 176.633 175.900 -0.239 0.000 1.216 247 Y CA 0.313 58.086 58.100 -0.545 0.000 1.463 247 Y CB 0.248 38.265 38.460 -0.737 0.000 1.303 247 Y HN 0.390 nan 8.280 nan 0.000 0.576 248 R N 1.791 122.319 120.500 0.045 0.000 2.590 248 R HA 0.115 4.455 4.340 0.001 0.000 0.274 248 R C 0.366 176.682 176.300 0.026 0.000 1.061 248 R CA -0.190 55.936 56.100 0.044 0.000 1.081 248 R CB 0.486 30.805 30.300 0.032 0.000 0.984 248 R HN 0.764 nan 8.270 nan 0.000 0.448 249 S N 1.850 117.582 115.700 0.053 0.000 2.558 249 S HA 0.203 4.674 4.470 0.001 0.000 0.291 249 S C 1.124 175.728 174.600 0.007 0.000 1.306 249 S CA 1.263 59.491 58.200 0.046 0.000 1.056 249 S CB 0.334 63.581 63.200 0.077 0.000 0.836 249 S HN 0.906 nan 8.310 nan 0.000 0.504 250 G N 2.915 111.707 108.800 -0.013 0.000 2.217 250 G HA2 -0.225 3.735 3.960 0.001 0.000 0.246 250 G HA3 -0.225 3.735 3.960 0.001 0.000 0.246 250 G C -0.118 174.748 174.900 -0.057 0.000 0.990 250 G CA 0.672 45.758 45.100 -0.022 0.000 0.627 250 G HN 1.182 nan 8.290 nan 0.000 0.522 251 Q N -2.904 116.836 119.800 -0.101 0.000 2.814 251 Q HA 0.817 5.157 4.340 0.001 0.000 0.322 251 Q C -0.221 175.605 176.000 -0.290 0.000 0.888 251 Q CA -0.254 55.465 55.803 -0.140 0.000 0.768 251 Q CB 1.177 29.862 28.738 -0.089 0.000 1.443 251 Q HN 1.349 nan 8.270 nan 0.000 0.497 252 A N -0.365 122.249 122.820 -0.344 0.000 2.663 252 A HA 0.364 4.685 4.320 0.001 0.000 0.273 252 A C 0.196 177.397 177.584 -0.639 0.000 0.932 252 A CA -0.010 51.562 52.037 -0.775 0.000 1.055 252 A CB 0.177 18.948 19.000 -0.380 0.000 1.206 252 A HN 0.589 nan 8.150 nan 0.000 0.485 253 K N 1.142 121.388 120.400 -0.256 0.000 2.324 253 K HA 0.184 4.504 4.320 0.001 0.000 0.222 253 K C 0.748 177.416 176.600 0.114 0.000 1.107 253 K CA 1.016 57.276 56.287 -0.045 0.000 0.873 253 K CB 0.060 32.542 32.500 -0.031 0.000 1.270 253 K HN 0.563 nan 8.250 nan 0.000 0.456 254 E N 0.438 120.690 120.200 0.087 0.000 2.280 254 E HA 0.298 4.649 4.350 0.001 0.000 0.264 254 E C -0.933 175.739 176.600 0.121 0.000 1.064 254 E CA -0.731 55.723 56.400 0.089 0.000 0.900 254 E CB 1.378 31.099 29.700 0.035 0.000 1.123 254 E HN 0.258 nan 8.360 nan 0.000 0.418 255 T N -0.508 114.059 114.554 0.022 0.000 2.893 255 T HA 0.610 4.961 4.350 0.001 0.000 0.291 255 T C 0.064 174.752 174.700 -0.020 0.000 1.028 255 T CA -1.035 61.033 62.100 -0.052 0.000 0.995 255 T CB 0.827 69.580 68.868 -0.192 0.000 1.051 255 T HN 0.607 nan 8.240 nan 0.000 0.470 256 I N -0.325 120.247 120.570 0.003 0.000 2.693 256 I HA 0.763 4.934 4.170 0.001 0.000 0.303 256 I C -2.770 173.367 176.117 0.033 0.000 1.025 256 I CA -3.109 58.201 61.300 0.017 0.000 1.086 256 I CB 2.375 40.393 38.000 0.030 0.000 1.268 256 I HN 0.409 nan 8.210 nan 0.000 0.440 257 P HA 0.094 nan 4.420 nan 0.000 0.276 257 P C 0.622 177.914 177.300 -0.014 0.000 1.261 257 P CA -0.532 62.573 63.100 0.008 0.000 0.800 257 P CB 1.596 33.264 31.700 -0.052 0.000 1.066 258 L N 1.743 122.966 121.223 -0.000 0.000 1.997 258 L HA -0.292 4.048 4.340 0.001 0.000 0.216 258 L C 2.352 179.042 176.870 -0.300 0.000 1.074 258 L CA 2.314 57.130 54.840 -0.039 0.000 0.763 258 L CB -1.700 40.369 42.059 0.017 0.000 0.890 258 L HN 0.239 nan 8.230 nan 0.000 0.434 259 Q N 0.051 119.500 119.800 -0.585 0.000 2.268 259 Q HA -0.241 4.100 4.340 0.001 0.000 0.210 259 Q C 1.991 177.754 176.000 -0.395 0.000 0.988 259 Q CA 2.189 57.428 55.803 -0.939 0.000 0.883 259 Q CB -0.338 28.025 28.738 -0.625 0.000 0.911 259 Q HN 0.687 nan 8.270 nan 0.000 0.430 260 E N -0.193 119.899 120.200 -0.179 0.000 2.474 260 E HA 0.071 4.422 4.350 0.001 0.000 0.195 260 E C -0.280 176.334 176.600 0.022 0.000 1.039 260 E CA 0.051 56.423 56.400 -0.047 0.000 0.881 260 E CB 0.481 30.162 29.700 -0.033 0.000 0.970 260 E HN 0.262 nan 8.360 nan 0.000 0.486 261 S N -0.954 114.772 115.700 0.044 0.000 2.616 261 S HA 0.179 4.649 4.470 0.001 0.000 0.277 261 S C 1.183 175.859 174.600 0.125 0.000 1.234 261 S CA -0.689 57.571 58.200 0.101 0.000 1.028 261 S CB 1.780 65.059 63.200 0.133 0.000 0.988 261 S HN -0.135 nan 8.310 nan 0.000 0.522 262 T N 1.806 116.427 114.554 0.111 0.000 2.720 262 T HA -0.127 4.223 4.350 0.001 0.000 0.268 262 T C 1.720 176.477 174.700 0.095 0.000 1.037 262 T CA 1.514 63.671 62.100 0.095 0.000 1.144 262 T CB -0.641 68.273 68.868 0.076 0.000 0.864 262 T HN 0.582 nan 8.240 nan 0.000 0.444 263 L N 0.286 121.571 121.223 0.103 0.000 2.197 263 L HA -0.171 4.169 4.340 0.001 0.000 0.215 263 L C 1.934 178.846 176.870 0.069 0.000 1.095 263 L CA 1.766 56.650 54.840 0.074 0.000 0.764 263 L CB -0.649 41.460 42.059 0.082 0.000 0.897 263 L HN 0.376 nan 8.230 nan 0.000 0.436 264 Y N -1.296 118.984 120.300 -0.034 0.000 2.479 264 Y HA 0.030 4.581 4.550 0.001 0.000 0.283 264 Y C 2.320 178.203 175.900 -0.028 0.000 1.109 264 Y CA 1.180 59.251 58.100 -0.049 0.000 1.239 264 Y CB -0.180 38.252 38.460 -0.047 0.000 1.108 264 Y HN 0.087 nan 8.280 nan 0.000 0.548 265 T N 0.631 115.306 114.554 0.201 0.000 2.746 265 T HA -0.199 4.151 4.350 0.001 0.000 0.267 265 T C 1.365 176.071 174.700 0.011 0.000 1.039 265 T CA 2.085 64.255 62.100 0.116 0.000 1.142 265 T CB -0.138 68.789 68.868 0.099 0.000 0.866 265 T HN 0.461 nan 8.240 nan 0.000 0.444 266 Q N 0.200 119.998 119.800 -0.002 0.000 2.319 266 Q HA 0.131 4.472 4.340 0.001 0.000 0.202 266 Q C -0.064 175.895 176.000 -0.068 0.000 0.896 266 Q CA -0.105 55.681 55.803 -0.029 0.000 0.942 266 Q CB 0.391 29.123 28.738 -0.010 0.000 1.083 266 Q HN 0.245 nan 8.270 nan 0.000 0.510 267 D N 1.247 121.581 120.400 -0.111 0.000 2.735 267 D HA -0.192 4.449 4.640 0.001 0.000 0.235 267 D C 0.204 176.447 176.300 -0.096 0.000 1.175 267 D CA 0.477 54.380 54.000 -0.161 0.000 0.683 267 D CB -0.427 40.251 40.800 -0.203 0.000 1.008 267 D HN 0.334 nan 8.370 nan 0.000 0.416 268 R N -0.169 120.296 120.500 -0.060 0.000 2.235 268 R HA 0.005 4.346 4.340 0.001 0.000 0.213 268 R C 1.857 178.140 176.300 -0.028 0.000 1.059 268 R CA 0.595 56.675 56.100 -0.034 0.000 0.997 268 R CB 0.246 30.538 30.300 -0.012 0.000 0.884 268 R HN 0.253 nan 8.270 nan 0.000 0.462 269 L N -1.675 119.517 121.223 -0.052 0.000 2.781 269 L HA 0.364 4.704 4.340 0.001 0.000 0.245 269 L C 0.937 177.765 176.870 -0.071 0.000 1.118 269 L CA 1.060 55.874 54.840 -0.044 0.000 0.918 269 L CB 1.044 43.067 42.059 -0.060 0.000 1.246 269 L HN 0.300 nan 8.230 nan 0.000 0.526 270 G N -0.617 108.122 108.800 -0.103 0.000 2.159 270 G HA2 -0.269 3.691 3.960 0.001 0.000 0.227 270 G HA3 -0.269 3.691 3.960 0.001 0.000 0.227 270 G C 0.987 175.811 174.900 -0.128 0.000 0.986 270 G CA 0.439 45.473 45.100 -0.109 0.000 0.651 270 G HN 0.285 nan 8.290 nan 0.000 0.523 271 L N -0.011 121.122 121.223 -0.149 0.000 2.275 271 L HA 0.056 4.396 4.340 0.001 0.000 0.215 271 L C 2.731 179.506 176.870 -0.157 0.000 1.119 271 L CA 1.841 56.622 54.840 -0.099 0.000 0.790 271 L CB -0.260 41.749 42.059 -0.084 0.000 0.919 271 L HN 0.340 nan 8.230 nan 0.000 0.443 272 K N 0.500 120.622 120.400 -0.463 0.000 2.076 272 K HA -0.101 4.220 4.320 0.001 0.000 0.204 272 K C 2.177 178.619 176.600 -0.264 0.000 1.051 272 K CA 1.090 56.955 56.287 -0.704 0.000 0.949 272 K CB 0.015 31.941 32.500 -0.957 0.000 0.726 272 K HN 0.238 nan 8.250 nan 0.000 0.443 273 A N 1.218 123.922 122.820 -0.193 0.000 1.930 273 A HA -0.127 4.193 4.320 0.001 0.000 0.217 273 A C 2.095 179.644 177.584 -0.060 0.000 1.175 273 A CA 1.363 53.336 52.037 -0.106 0.000 0.627 273 A CB -0.382 18.563 19.000 -0.091 0.000 0.815 273 A HN 0.303 nan 8.150 nan 0.000 0.443 274 M N -0.951 118.619 119.600 -0.050 0.000 2.132 274 M HA -0.131 4.349 4.480 0.001 0.000 0.263 274 M C 1.928 178.236 176.300 0.014 0.000 1.065 274 M CA 1.775 57.067 55.300 -0.013 0.000 1.122 274 M CB -0.474 32.127 32.600 0.002 0.000 1.365 274 M HN 0.367 nan 8.290 nan 0.000 0.411 275 D N 0.821 121.246 120.400 0.041 0.000 2.123 275 D HA -0.189 4.451 4.640 0.001 0.000 0.196 275 D C 1.868 178.201 176.300 0.055 0.000 0.992 275 D CA 1.351 55.407 54.000 0.093 0.000 0.833 275 D CB -0.058 40.868 40.800 0.210 0.000 0.954 275 D HN 0.226 nan 8.370 nan 0.000 0.455 276 K N -0.301 120.115 120.400 0.026 0.000 2.097 276 K HA -0.040 4.280 4.320 0.001 0.000 0.206 276 K C 1.597 178.201 176.600 0.007 0.000 1.049 276 K CA 1.275 57.570 56.287 0.013 0.000 0.933 276 K CB -0.108 32.387 32.500 -0.008 0.000 0.717 276 K HN 0.078 nan 8.250 nan 0.000 0.442 277 A N 0.146 122.967 122.820 0.002 0.000 2.251 277 A HA 0.236 4.556 4.320 0.001 0.000 0.209 277 A C 1.056 178.644 177.584 0.008 0.000 1.187 277 A CA 0.593 52.631 52.037 0.001 0.000 0.823 277 A CB -0.295 18.701 19.000 -0.006 0.000 0.846 277 A HN 0.526 nan 8.150 nan 0.000 0.486 278 G N -0.742 108.068 108.800 0.016 0.000 2.182 278 G HA2 -0.291 3.669 3.960 0.001 0.000 0.248 278 G HA3 -0.291 3.669 3.960 0.001 0.000 0.248 278 G C 0.484 175.393 174.900 0.016 0.000 1.042 278 G CA 0.592 45.703 45.100 0.019 0.000 0.775 278 G HN 0.568 nan 8.290 nan 0.000 0.501 279 Q N -1.198 118.609 119.800 0.011 0.000 2.408 279 Q HA 0.350 4.690 4.340 0.001 0.000 0.205 279 Q C 1.123 177.111 176.000 -0.020 0.000 0.919 279 Q CA 0.345 56.151 55.803 0.006 0.000 0.932 279 Q CB 0.417 29.161 28.738 0.010 0.000 1.058 279 Q HN 0.631 nan 8.270 nan 0.000 0.517 280 L N 1.195 122.391 121.223 -0.046 0.000 2.282 280 L HA 0.436 4.777 4.340 0.001 0.000 0.288 280 L C -0.755 175.953 176.870 -0.270 0.000 1.033 280 L CA -0.825 53.894 54.840 -0.201 0.000 0.807 280 L CB 1.608 43.587 42.059 -0.134 0.000 1.209 280 L HN -0.192 nan 8.230 nan 0.000 0.423 281 V N 3.332 122.949 119.914 -0.496 0.000 2.495 281 V HA 0.438 4.558 4.120 0.001 0.000 0.298 281 V C -0.703 175.000 176.094 -0.653 0.000 1.031 281 V CA -0.440 61.639 62.300 -0.369 0.000 0.871 281 V CB 1.833 33.500 31.823 -0.259 0.000 0.988 281 V HN 0.375 nan 8.190 nan 0.000 0.432 282 F N 5.060 124.768 119.950 -0.404 0.000 2.375 282 F HA 0.621 5.148 4.527 0.001 0.000 0.361 282 F C -0.001 175.703 175.800 -0.160 0.000 1.117 282 F CA -0.408 57.224 58.000 -0.612 0.000 1.037 282 F CB 1.206 39.403 39.000 -1.337 0.000 1.192 282 F HN 0.169 nan 8.300 nan 0.000 0.452 283 L N 3.233 124.618 121.223 0.269 0.000 2.334 283 L HA 0.943 5.284 4.340 0.001 0.000 0.272 283 L C -0.259 176.910 176.870 0.499 0.000 1.020 283 L CA -1.028 54.023 54.840 0.352 0.000 0.812 283 L CB 1.939 44.152 42.059 0.256 0.000 1.264 283 L HN 0.670 nan 8.230 nan 0.000 0.439 284 A N 3.353 126.360 122.820 0.311 0.000 2.488 284 A HA 0.844 5.165 4.320 0.001 0.000 0.298 284 A C -1.209 176.335 177.584 -0.068 0.000 1.044 284 A CA -0.468 51.593 52.037 0.040 0.000 0.693 284 A CB 1.820 20.834 19.000 0.022 0.000 1.272 284 A HN 0.692 nan 8.150 nan 0.000 0.402 285 L N -1.252 119.809 121.223 -0.271 0.000 2.409 285 L HA 0.794 5.134 4.340 0.001 0.000 0.255 285 L C -0.518 176.232 176.870 -0.200 0.000 1.027 285 L CA -0.961 53.708 54.840 -0.285 0.000 0.834 285 L CB 1.677 43.332 42.059 -0.674 0.000 1.426 285 L HN 0.651 nan 8.230 nan 0.000 0.411 286 E N 0.425 120.548 120.200 -0.128 0.000 2.349 286 E HA 0.640 4.990 4.350 0.001 0.000 0.265 286 E C 0.013 176.595 176.600 -0.030 0.000 1.064 286 E CA 0.137 56.500 56.400 -0.061 0.000 0.886 286 E CB 1.366 31.045 29.700 -0.034 0.000 1.036 286 E HN 1.035 nan 8.360 nan 0.000 0.413 287 G N 1.566 110.369 108.800 0.005 0.000 2.355 287 G HA2 -0.103 3.858 3.960 0.001 0.000 0.619 287 G HA3 -0.103 3.858 3.960 0.001 0.000 0.619 287 G C -1.136 173.776 174.900 0.020 0.000 1.337 287 G CA -0.765 44.343 45.100 0.013 0.000 0.993 287 G HN 0.519 nan 8.290 nan 0.000 0.599 288 D N -0.970 119.399 120.400 -0.051 0.000 2.507 288 D HA 0.441 5.082 4.640 0.001 0.000 0.280 288 D C 0.492 176.640 176.300 -0.254 0.000 1.219 288 D CA -0.433 53.521 54.000 -0.076 0.000 1.085 288 D CB 0.762 41.523 40.800 -0.066 0.000 1.134 288 D HN 0.477 nan 8.370 nan 0.000 0.583 289 H N 0.466 119.322 119.070 -0.357 0.000 3.125 289 H HA 0.036 4.592 4.556 0.001 0.000 0.310 289 H C 0.484 175.317 175.328 -0.825 0.000 0.980 289 H CA 0.763 56.462 56.048 -0.581 0.000 1.422 289 H CB -0.372 29.220 29.762 -0.283 0.000 1.432 289 H HN 0.290 nan 8.280 nan 0.000 0.577 290 L N 2.913 122.983 121.223 -1.921 0.000 3.781 290 L HA -0.307 4.033 4.340 0.001 0.000 0.426 290 L C 0.169 176.634 176.870 -0.674 0.000 1.197 290 L CA 0.904 55.020 54.840 -1.207 0.000 0.907 290 L CB -1.176 40.494 42.059 -0.648 0.000 1.812 290 L HN 0.729 nan 8.230 nan 0.000 0.956 291 Q N 2.324 121.679 119.800 -0.740 0.000 2.431 291 Q HA 0.602 4.943 4.340 0.001 0.000 0.249 291 Q C -0.695 175.302 176.000 -0.004 0.000 1.025 291 Q CA -0.660 54.998 55.803 -0.242 0.000 0.835 291 Q CB 0.832 29.453 28.738 -0.195 0.000 1.207 291 Q HN 0.382 nan 8.270 nan 0.000 0.490 292 L N 0.693 121.936 121.223 0.034 0.000 2.469 292 L HA 0.716 5.056 4.340 0.001 0.000 0.256 292 L C -0.727 176.198 176.870 0.092 0.000 1.006 292 L CA -0.782 54.100 54.840 0.071 0.000 0.832 292 L CB 1.121 43.262 42.059 0.135 0.000 1.421 292 L HN 0.608 nan 8.230 nan 0.000 0.410 293 S N -0.324 115.466 115.700 0.151 0.000 2.730 293 S HA 0.449 4.919 4.470 0.001 0.000 0.284 293 S C 0.672 175.397 174.600 0.208 0.000 1.153 293 S CA -0.441 57.854 58.200 0.159 0.000 0.995 293 S CB 2.000 65.303 63.200 0.171 0.000 1.058 293 S HN 0.718 nan 8.310 nan 0.000 0.552 294 E N 0.675 120.962 120.200 0.143 0.000 2.051 294 E HA -0.169 4.181 4.350 0.001 0.000 0.192 294 E C 1.656 178.407 176.600 0.251 0.000 0.991 294 E CA 1.462 57.905 56.400 0.071 0.000 0.799 294 E CB -0.240 29.580 29.700 0.201 0.000 0.748 294 E HN 0.670 nan 8.360 nan 0.000 0.449 295 E N 0.620 121.031 120.200 0.352 0.000 2.037 295 E HA -0.246 4.104 4.350 0.001 0.000 0.214 295 E C 1.468 178.291 176.600 0.372 0.000 1.041 295 E CA 1.462 58.081 56.400 0.366 0.000 0.872 295 E CB -0.815 29.055 29.700 0.283 0.000 0.785 295 E HN 0.368 nan 8.360 nan 0.000 0.476 296 W N 0.295 121.732 121.300 0.228 0.000 2.304 296 W HA -0.283 4.378 4.660 0.000 0.000 0.315 296 W C 2.244 178.940 176.519 0.295 0.000 1.233 296 W CA 2.111 59.632 57.345 0.294 0.000 1.261 296 W CB -0.603 29.008 29.460 0.251 0.000 1.150 296 W HN 0.141 nan 8.180 nan 0.000 0.494 297 F N -0.428 119.747 119.950 0.375 0.000 2.046 297 F HA -0.309 4.218 4.527 0.000 0.000 0.297 297 F C 2.156 177.960 175.800 0.008 0.000 1.123 297 F CA 2.280 60.380 58.000 0.168 0.000 1.199 297 F CB -1.317 37.673 39.000 -0.015 0.000 0.972 297 F HN -0.124 nan 8.300 nan 0.000 0.474 298 Y N 0.208 120.612 120.300 0.172 0.000 2.256 298 Y HA -0.166 4.384 4.550 0.001 0.000 0.288 298 Y C 2.522 178.320 175.900 -0.171 0.000 1.155 298 Y CA 1.045 59.144 58.100 -0.002 0.000 1.203 298 Y CB -1.492 37.020 38.460 0.087 0.000 0.980 298 Y HN 0.182 nan 8.280 nan 0.000 0.530 299 A N -0.771 122.002 122.820 -0.078 0.000 1.855 299 A HA -0.113 4.208 4.320 0.001 0.000 0.213 299 A C 1.896 179.112 177.584 -0.613 0.000 1.195 299 A CA 1.544 53.367 52.037 -0.358 0.000 0.610 299 A CB -0.626 18.099 19.000 -0.457 0.000 0.837 299 A HN 0.484 nan 8.150 nan 0.000 0.444 300 H N -1.383 117.353 119.070 -0.555 0.000 2.486 300 H HA 0.138 4.695 4.556 0.001 0.000 0.287 300 H C 1.805 176.928 175.328 -0.343 0.000 1.010 300 H CA 1.032 56.722 56.048 -0.597 0.000 1.324 300 H CB 0.200 29.231 29.762 -1.218 0.000 1.446 300 H HN 0.347 nan 8.280 nan 0.000 0.537 301 I N 0.732 121.117 120.570 -0.309 0.000 2.556 301 I HA -0.127 4.043 4.170 0.001 0.000 0.251 301 I C 2.453 178.423 176.117 -0.244 0.000 1.105 301 I CA 0.267 61.425 61.300 -0.237 0.000 1.436 301 I CB -0.743 36.917 38.000 -0.567 0.000 1.139 301 I HN 0.058 nan 8.210 nan 0.000 0.438 302 I N 1.959 122.289 120.570 -0.399 0.000 2.143 302 I HA -0.227 3.944 4.170 0.001 0.000 0.245 302 I C -0.113 175.916 176.117 -0.148 0.000 1.068 302 I CA 2.125 63.301 61.300 -0.206 0.000 1.326 302 I CB -2.642 35.305 38.000 -0.088 0.000 1.028 302 I HN 0.119 nan 8.210 nan 0.000 0.412 303 P HA -0.171 nan 4.420 nan 0.000 0.217 303 P C 1.708 178.807 177.300 -0.335 0.000 1.148 303 P CA 1.425 64.330 63.100 -0.326 0.000 0.828 303 P CB -0.152 31.252 31.700 -0.493 0.000 0.783 304 F N -2.037 117.851 119.950 -0.104 0.000 2.780 304 F HA 0.070 4.598 4.527 0.001 0.000 0.299 304 F C 1.914 177.687 175.800 -0.045 0.000 1.146 304 F CA 0.806 58.763 58.000 -0.072 0.000 1.428 304 F CB -0.596 38.359 39.000 -0.076 0.000 1.115 304 F HN -0.130 nan 8.300 nan 0.000 0.583 305 L N -0.975 120.303 121.223 0.092 0.000 2.425 305 L HA 0.111 4.451 4.340 0.001 0.000 0.215 305 L C 1.124 178.027 176.870 0.054 0.000 1.065 305 L CA 0.080 54.969 54.840 0.082 0.000 0.842 305 L CB -0.214 41.895 42.059 0.084 0.000 1.033 305 L HN 0.033 nan 8.230 nan 0.000 0.474 306 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 56.405 56.400 0.009 0.000 0.976 306 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 306 E HN 0.000 nan 8.360 nan 0.000 0.440