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 2p5x_1_B DATA FIRST_RESID 10 DATA SEQUENCE LLHKRVVLAS ASPRRQEILS NAGLRFEVVP SKFKEKLDKA SFATPYGYAM DATA SEQUENCE ETAKQKALEV ANRLYQKDLR APDVVIGADT IVTVGGLILE KPVDKQDAYR DATA SEQUENCE MLSRLSGREH SVFTGVAIVH CSSKDHQLDT RVSEFYEETK VKFSELSEEL DATA SEQUENCE LWEYVHSGEP MDKAGGYGIQ XXXGMLVESV HGDFLNVVGF PLNHFCKQLV DATA SEQUENCE KLYY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.864 176.870 -0.010 0.000 1.165 10 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 10 L CB 0.000 42.002 42.059 -0.095 0.000 0.961 11 L N -1.681 119.526 121.223 -0.027 0.000 5.459 11 L HA -0.221 4.119 4.340 -0.000 0.000 0.053 11 L C 1.251 178.124 176.870 0.006 0.000 2.402 11 L CA 2.505 57.335 54.840 -0.016 0.000 1.776 11 L CB -2.117 39.917 42.059 -0.041 0.000 2.645 11 L HN 1.640 nan 8.230 nan 0.000 0.895 12 H N 0.136 119.211 119.070 0.007 0.000 2.577 12 H HA 0.593 5.149 4.556 -0.000 0.000 0.306 12 H C 0.510 175.854 175.328 0.027 0.000 1.109 12 H CA -0.116 55.943 56.048 0.018 0.000 1.063 12 H CB -0.573 29.198 29.762 0.016 0.000 1.535 12 H HN 0.505 nan 8.280 nan 0.000 0.532 13 K N 0.778 121.198 120.400 0.032 0.000 2.110 13 K HA 0.350 4.670 4.320 -0.000 0.000 0.263 13 K C -0.058 176.575 176.600 0.055 0.000 0.975 13 K CA -0.877 55.439 56.287 0.049 0.000 0.895 13 K CB 2.346 34.882 32.500 0.059 0.000 1.060 13 K HN 0.422 nan 8.250 nan 0.000 0.448 14 R N 2.632 123.166 120.500 0.057 0.000 2.248 14 R HA 0.173 4.513 4.340 -0.000 0.000 0.337 14 R C -0.961 175.379 176.300 0.066 0.000 1.106 14 R CA -0.311 55.824 56.100 0.058 0.000 0.959 14 R CB 0.252 30.582 30.300 0.049 0.000 1.075 14 R HN 0.294 nan 8.270 nan 0.000 0.480 15 V N 5.246 125.213 119.914 0.089 0.000 2.472 15 V HA 0.402 4.522 4.120 -0.000 0.000 0.290 15 V C -0.221 175.948 176.094 0.126 0.000 1.037 15 V CA -0.694 61.667 62.300 0.102 0.000 0.908 15 V CB 1.857 33.760 31.823 0.134 0.000 0.985 15 V HN 0.436 nan 8.190 nan 0.000 0.454 16 V N 5.208 125.175 119.914 0.088 0.000 2.588 16 V HA 0.450 4.570 4.120 -0.000 0.000 0.304 16 V C -0.623 175.496 176.094 0.042 0.000 1.042 16 V CA -0.655 61.701 62.300 0.093 0.000 0.877 16 V CB 1.883 33.743 31.823 0.062 0.000 0.996 16 V HN 0.686 nan 8.190 nan 0.000 0.425 17 L N 4.633 125.895 121.223 0.064 0.000 2.262 17 L HA 0.733 5.073 4.340 -0.000 0.000 0.288 17 L C 0.768 177.634 176.870 -0.006 0.000 1.035 17 L CA 0.061 54.866 54.840 -0.059 0.000 0.820 17 L CB 1.132 43.078 42.059 -0.189 0.000 1.204 17 L HN 0.759 nan 8.230 nan 0.000 0.424 18 A N 3.754 126.559 122.820 -0.024 0.000 3.117 18 A HA 0.563 4.883 4.320 -0.000 0.000 0.255 18 A C 0.277 177.857 177.584 -0.006 0.000 1.583 18 A CA 0.210 52.246 52.037 -0.001 0.000 1.234 18 A CB -0.607 18.392 19.000 -0.001 0.000 1.076 18 A HN 0.676 nan 8.150 nan 0.000 0.653 19 S N -0.936 114.758 115.700 -0.009 0.000 2.543 19 S HA 0.532 5.002 4.470 -0.000 0.000 0.273 19 S C 0.413 175.014 174.600 0.000 0.000 1.152 19 S CA 0.222 58.414 58.200 -0.013 0.000 0.910 19 S CB 1.292 64.466 63.200 -0.044 0.000 1.105 19 S HN 1.024 nan 8.310 nan 0.000 0.465 20 A N 2.730 125.553 122.820 0.005 0.000 2.208 20 A HA 0.347 4.667 4.320 -0.000 0.000 0.209 20 A C 1.183 178.770 177.584 0.004 0.000 1.161 20 A CA 0.573 52.616 52.037 0.009 0.000 0.782 20 A CB -0.436 18.569 19.000 0.009 0.000 0.816 20 A HN 1.105 nan 8.150 nan 0.000 0.477 21 S N 0.846 116.543 115.700 -0.006 0.000 2.515 21 S HA 0.186 4.656 4.470 -0.000 0.000 0.285 21 S C -1.294 173.302 174.600 -0.007 0.000 1.265 21 S CA -0.990 57.204 58.200 -0.011 0.000 1.079 21 S CB 0.646 63.834 63.200 -0.019 0.000 0.877 21 S HN 0.182 nan 8.310 nan 0.000 0.493 22 P HA -0.070 nan 4.420 nan 0.000 0.216 22 P C 1.227 178.529 177.300 0.003 0.000 1.150 22 P CA 1.161 64.265 63.100 0.007 0.000 0.837 22 P CB 0.120 31.824 31.700 0.006 0.000 0.786 23 R N -0.615 119.881 120.500 -0.007 0.000 2.075 23 R HA -0.012 4.328 4.340 -0.000 0.000 0.232 23 R C 2.489 178.771 176.300 -0.030 0.000 1.126 23 R CA 1.218 57.311 56.100 -0.010 0.000 0.963 23 R CB -0.390 29.900 30.300 -0.017 0.000 0.858 23 R HN 0.159 nan 8.270 nan 0.000 0.435 24 R N 0.151 120.616 120.500 -0.057 0.000 2.075 24 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 24 R C 2.298 178.468 176.300 -0.216 0.000 1.126 24 R CA 1.433 57.438 56.100 -0.158 0.000 0.963 24 R CB -0.214 29.977 30.300 -0.182 0.000 0.858 24 R HN 0.260 nan 8.270 nan 0.000 0.435 25 Q N 0.783 120.543 119.800 -0.068 0.000 2.061 25 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 25 Q C 1.910 177.985 176.000 0.124 0.000 0.984 25 Q CA 1.827 57.695 55.803 0.109 0.000 0.846 25 Q CB 0.040 28.866 28.738 0.146 0.000 0.902 25 Q HN 0.384 nan 8.270 nan 0.000 0.421 26 E N 0.071 120.300 120.200 0.048 0.000 2.049 26 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 26 E C 1.995 178.614 176.600 0.032 0.000 1.007 26 E CA 1.435 57.863 56.400 0.046 0.000 0.809 26 E CB -0.266 29.454 29.700 0.034 0.000 0.749 26 E HN 0.361 nan 8.360 nan 0.000 0.450 27 I N 0.996 121.558 120.570 -0.014 0.000 2.127 27 I HA -0.321 3.849 4.170 -0.000 0.000 0.241 27 I C 2.432 178.510 176.117 -0.064 0.000 1.075 27 I CA 1.215 62.506 61.300 -0.014 0.000 1.334 27 I CB -0.276 37.731 38.000 0.012 0.000 1.040 27 I HN 0.102 nan 8.210 nan 0.000 0.405 28 L N -0.296 120.790 121.223 -0.229 0.000 2.046 28 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 28 L C 2.671 179.570 176.870 0.048 0.000 1.077 28 L CA 1.181 55.845 54.840 -0.293 0.000 0.747 28 L CB -0.555 40.983 42.059 -0.870 0.000 0.896 28 L HN 0.195 nan 8.230 nan 0.000 0.432 29 S N 0.077 115.906 115.700 0.216 0.000 2.356 29 S HA -0.147 4.323 4.470 -0.000 0.000 0.223 29 S C 1.691 176.359 174.600 0.113 0.000 1.032 29 S CA 1.382 59.712 58.200 0.217 0.000 1.005 29 S CB -0.408 62.882 63.200 0.151 0.000 0.867 29 S HN 0.436 nan 8.310 nan 0.000 0.449 30 N N 2.021 120.771 118.700 0.084 0.000 2.348 30 N HA 0.006 4.746 4.740 -0.000 0.000 0.185 30 N C 1.395 176.952 175.510 0.077 0.000 1.019 30 N CA 1.021 54.114 53.050 0.072 0.000 0.880 30 N CB -0.465 38.065 38.487 0.070 0.000 0.965 30 N HN 0.469 nan 8.380 nan 0.000 0.437 31 A N -0.322 122.548 122.820 0.083 0.000 2.208 31 A HA 0.376 4.696 4.320 -0.000 0.000 0.209 31 A C 1.472 179.116 177.584 0.101 0.000 1.161 31 A CA 0.831 52.926 52.037 0.097 0.000 0.782 31 A CB -0.339 18.726 19.000 0.108 0.000 0.816 31 A HN 0.302 nan 8.150 nan 0.000 0.477 32 G N -1.507 107.353 108.800 0.100 0.000 2.132 32 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.228 32 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.228 32 G C -0.089 174.883 174.900 0.119 0.000 1.000 32 G CA 0.210 45.366 45.100 0.094 0.000 0.693 32 G HN 0.401 nan 8.290 nan 0.000 0.515 33 L N 0.822 122.145 121.223 0.166 0.000 2.334 33 L HA 0.647 4.987 4.340 -0.000 0.000 0.277 33 L C 1.232 178.291 176.870 0.315 0.000 1.075 33 L CA -0.873 54.105 54.840 0.229 0.000 0.804 33 L CB 0.934 43.110 42.059 0.194 0.000 1.174 33 L HN 0.404 nan 8.230 nan 0.000 0.438 34 R N 3.466 124.106 120.500 0.234 0.000 2.445 34 R HA 0.731 5.071 4.340 -0.000 0.000 0.308 34 R C -1.461 174.959 176.300 0.199 0.000 0.961 34 R CA -0.505 55.657 56.100 0.104 0.000 0.862 34 R CB 1.134 31.442 30.300 0.012 0.000 1.144 34 R HN 0.488 nan 8.270 nan 0.000 0.447 35 F N -1.574 118.363 119.950 -0.022 0.000 2.693 35 F HA 0.476 5.003 4.527 0.000 0.000 0.309 35 F C -1.208 174.574 175.800 -0.030 0.000 1.129 35 F CA -1.400 56.584 58.000 -0.027 0.000 0.948 35 F CB 1.456 40.427 39.000 -0.050 0.000 1.315 35 F HN 0.436 nan 8.300 nan 0.000 0.447 36 E N 1.148 121.400 120.200 0.085 0.000 2.277 36 E HA 0.574 4.924 4.350 -0.000 0.000 0.274 36 E C -1.224 175.452 176.600 0.128 0.000 1.022 36 E CA -1.227 55.182 56.400 0.014 0.000 0.853 36 E CB 2.467 32.182 29.700 0.024 0.000 1.086 36 E HN 0.478 nan 8.360 nan 0.000 0.397 37 V N 3.127 123.080 119.914 0.065 0.000 2.350 37 V HA 0.182 4.302 4.120 -0.000 0.000 0.276 37 V C -0.510 175.615 176.094 0.052 0.000 1.028 37 V CA -0.538 61.822 62.300 0.101 0.000 0.860 37 V CB 1.147 33.014 31.823 0.074 0.000 0.990 37 V HN 0.395 nan 8.190 nan 0.000 0.453 38 V N 7.969 127.915 119.914 0.053 0.000 2.327 38 V HA 0.323 4.443 4.120 -0.000 0.000 0.272 38 V C -2.306 173.807 176.094 0.032 0.000 1.019 38 V CA -1.741 60.580 62.300 0.036 0.000 0.814 38 V CB 1.564 33.408 31.823 0.036 0.000 1.040 38 V HN 0.684 nan 8.190 nan 0.000 0.440 39 P HA 0.081 nan 4.420 nan 0.000 0.267 39 P C 0.092 177.412 177.300 0.034 0.000 1.200 39 P CA 0.455 63.571 63.100 0.026 0.000 0.772 39 P CB 0.737 32.450 31.700 0.022 0.000 0.855 40 S N 1.177 116.902 115.700 0.042 0.000 2.584 40 S HA 0.168 4.638 4.470 -0.000 0.000 0.273 40 S C 0.956 175.600 174.600 0.073 0.000 1.311 40 S CA -0.465 57.774 58.200 0.065 0.000 1.034 40 S CB 0.182 63.431 63.200 0.083 0.000 0.939 40 S HN 0.258 nan 8.310 nan 0.000 0.513 41 K N 2.563 123.016 120.400 0.088 0.000 2.393 41 K HA 0.130 4.450 4.320 -0.000 0.000 0.193 41 K C -0.119 176.539 176.600 0.097 0.000 1.026 41 K CA -0.043 56.288 56.287 0.073 0.000 1.064 41 K CB 0.062 32.597 32.500 0.058 0.000 0.833 41 K HN 0.637 nan 8.250 nan 0.000 0.521 42 F N 2.242 122.192 119.950 0.000 0.000 2.531 42 F HA -0.053 4.474 4.527 -0.000 0.000 0.340 42 F C 1.147 176.945 175.800 -0.004 0.000 1.247 42 F CA 0.488 58.487 58.000 -0.002 0.000 1.027 42 F CB 0.014 39.010 39.000 -0.007 0.000 1.241 42 F HN -0.090 nan 8.300 nan 0.000 0.622 43 K N 2.929 123.156 120.400 -0.288 0.000 2.360 43 K HA 0.299 4.619 4.320 -0.000 0.000 0.196 43 K C 0.765 177.153 176.600 -0.353 0.000 1.049 43 K CA 0.657 56.814 56.287 -0.217 0.000 1.049 43 K CB -1.198 31.234 32.500 -0.112 0.000 0.881 43 K HN 0.653 nan 8.250 nan 0.000 0.542 44 E N 2.258 122.050 120.200 -0.680 0.000 2.729 44 E HA 0.099 4.449 4.350 -0.000 0.000 0.246 44 E C -0.456 175.901 176.600 -0.405 0.000 0.984 44 E CA 0.391 56.421 56.400 -0.617 0.000 0.951 44 E CB -0.991 28.173 29.700 -0.893 0.000 0.914 44 E HN 0.687 nan 8.360 nan 0.000 0.509 45 K N 2.813 123.129 120.400 -0.141 0.000 2.284 45 K HA 0.406 4.726 4.320 -0.000 0.000 0.287 45 K C 0.039 176.707 176.600 0.113 0.000 1.081 45 K CA -0.332 55.964 56.287 0.014 0.000 0.910 45 K CB 0.870 33.392 32.500 0.037 0.000 1.088 45 K HN 0.545 nan 8.250 nan 0.000 0.478 46 L N 1.734 123.095 121.223 0.230 0.000 2.467 46 L HA 0.016 4.356 4.340 -0.000 0.000 0.270 46 L C 0.714 177.822 176.870 0.398 0.000 1.205 46 L CA -0.201 54.845 54.840 0.343 0.000 0.828 46 L CB 0.226 42.529 42.059 0.406 0.000 1.101 46 L HN 0.634 nan 8.230 nan 0.000 0.479 47 D N 1.666 122.264 120.400 0.330 0.000 2.359 47 D HA 0.034 4.674 4.640 -0.000 0.000 0.250 47 D C 0.907 177.382 176.300 0.291 0.000 1.264 47 D CA 0.052 54.178 54.000 0.211 0.000 0.911 47 D CB 0.836 41.696 40.800 0.101 0.000 1.056 47 D HN 0.373 nan 8.370 nan 0.000 0.499 48 K N 2.380 122.848 120.400 0.113 0.000 2.113 48 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 48 K C 1.709 178.346 176.600 0.062 0.000 1.047 48 K CA 1.460 57.706 56.287 -0.068 0.000 0.928 48 K CB 0.029 32.299 32.500 -0.383 0.000 0.716 48 K HN 0.416 nan 8.250 nan 0.000 0.446 49 A N 1.276 124.109 122.820 0.021 0.000 2.172 49 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 49 A C 2.030 179.599 177.584 -0.026 0.000 1.154 49 A CA 1.537 53.569 52.037 -0.008 0.000 0.701 49 A CB -0.414 18.571 19.000 -0.025 0.000 0.789 49 A HN 0.375 nan 8.150 nan 0.000 0.465 50 S N -1.439 114.235 115.700 -0.043 0.000 2.562 50 S HA 0.243 4.713 4.470 -0.000 0.000 0.221 50 S C 0.118 174.471 174.600 -0.412 0.000 0.975 50 S CA -0.236 57.817 58.200 -0.245 0.000 0.918 50 S CB -0.421 62.567 63.200 -0.353 0.000 0.772 50 S HN 0.229 nan 8.310 nan 0.000 0.531 51 F N 0.831 120.756 119.950 -0.042 0.000 2.443 51 F HA 0.728 5.255 4.527 0.000 0.000 0.335 51 F C 1.311 177.036 175.800 -0.125 0.000 1.104 51 F CA -0.765 57.192 58.000 -0.072 0.000 1.013 51 F CB 1.403 40.377 39.000 -0.045 0.000 1.136 51 F HN 0.058 nan 8.300 nan 0.000 0.470 52 A N 1.330 124.164 122.820 0.025 0.000 1.969 52 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 52 A C 0.962 178.451 177.584 -0.158 0.000 1.169 52 A CA 1.704 53.703 52.037 -0.064 0.000 0.635 52 A CB -0.663 18.299 19.000 -0.064 0.000 0.810 52 A HN 0.720 nan 8.150 nan 0.000 0.445 53 T N -5.643 108.743 114.554 -0.280 0.000 2.903 53 T HA 0.537 4.887 4.350 -0.000 0.000 0.299 53 T C -2.284 172.062 174.700 -0.590 0.000 1.093 53 T CA -1.352 60.392 62.100 -0.593 0.000 1.002 53 T CB 2.254 70.327 68.868 -1.324 0.000 1.127 53 T HN -0.056 nan 8.240 nan 0.000 0.488 54 P HA -0.115 nan 4.420 nan 0.000 0.218 54 P C 1.275 178.219 177.300 -0.595 0.000 1.149 54 P CA 1.249 64.037 63.100 -0.520 0.000 0.817 54 P CB -0.292 31.098 31.700 -0.517 0.000 0.785 55 Y N -0.488 119.314 120.300 -0.830 0.000 2.263 55 Y HA 0.197 4.747 4.550 -0.000 0.000 0.292 55 Y C 2.644 178.216 175.900 -0.546 0.000 1.130 55 Y CA 0.768 58.356 58.100 -0.852 0.000 1.179 55 Y CB -2.192 35.347 38.460 -1.535 0.000 0.998 55 Y HN -0.154 nan 8.280 nan 0.000 0.532 56 G N 0.404 108.871 108.800 -0.555 0.000 2.476 56 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.218 56 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.218 56 G C 1.570 176.144 174.900 -0.544 0.000 1.164 56 G CA 1.264 46.194 45.100 -0.284 0.000 0.768 56 G HN 0.594 nan 8.290 nan 0.000 0.560 57 Y N 2.018 121.739 120.300 -0.966 0.000 2.128 57 Y HA -0.032 4.518 4.550 0.000 0.000 0.284 57 Y C 2.894 178.382 175.900 -0.688 0.000 1.154 57 Y CA 1.688 58.991 58.100 -1.329 0.000 1.149 57 Y CB -0.430 37.532 38.460 -0.830 0.000 0.976 57 Y HN 0.251 nan 8.280 nan 0.000 0.505 58 A N 0.411 122.954 122.820 -0.462 0.000 1.898 58 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 58 A C 2.346 179.737 177.584 -0.321 0.000 1.181 58 A CA 1.902 53.727 52.037 -0.352 0.000 0.620 58 A CB -0.780 18.156 19.000 -0.106 0.000 0.819 58 A HN 0.604 nan 8.150 nan 0.000 0.442 59 M N -1.340 118.104 119.600 -0.260 0.000 2.117 59 M HA -0.156 4.324 4.480 -0.000 0.000 0.262 59 M C 2.191 178.373 176.300 -0.197 0.000 1.065 59 M CA 1.951 57.144 55.300 -0.178 0.000 1.114 59 M CB -0.232 32.325 32.600 -0.071 0.000 1.361 59 M HN 0.510 nan 8.290 nan 0.000 0.408 60 E N -0.035 120.005 120.200 -0.266 0.000 2.107 60 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 60 E C 1.697 178.159 176.600 -0.230 0.000 0.982 60 E CA 1.636 57.930 56.400 -0.176 0.000 0.809 60 E CB -0.141 29.534 29.700 -0.042 0.000 0.756 60 E HN 0.306 nan 8.360 nan 0.000 0.459 61 T N 0.431 114.759 114.554 -0.377 0.000 2.652 61 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 61 T C 1.844 176.429 174.700 -0.192 0.000 1.039 61 T CA 1.828 63.748 62.100 -0.300 0.000 1.153 61 T CB -0.706 67.867 68.868 -0.492 0.000 0.863 61 T HN 0.355 nan 8.240 nan 0.000 0.428 62 A N 1.689 124.393 122.820 -0.193 0.000 1.903 62 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 62 A C 2.212 179.717 177.584 -0.132 0.000 1.191 62 A CA 2.423 54.378 52.037 -0.136 0.000 0.638 62 A CB -0.676 18.238 19.000 -0.142 0.000 0.823 62 A HN 0.554 nan 8.150 nan 0.000 0.451 63 K N -1.220 119.089 120.400 -0.150 0.000 2.002 63 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 63 K C 2.178 178.658 176.600 -0.200 0.000 1.048 63 K CA 1.563 57.768 56.287 -0.137 0.000 0.930 63 K CB -0.200 32.235 32.500 -0.108 0.000 0.714 63 K HN 0.412 nan 8.250 nan 0.000 0.438 64 Q N 0.892 120.497 119.800 -0.326 0.000 2.167 64 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 64 Q C 1.917 177.591 176.000 -0.543 0.000 0.970 64 Q CA 1.291 56.725 55.803 -0.615 0.000 0.855 64 Q CB -0.055 27.970 28.738 -1.188 0.000 0.911 64 Q HN 0.367 nan 8.270 nan 0.000 0.438 65 K N 0.416 120.644 120.400 -0.286 0.000 2.063 65 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 65 K C 2.044 178.609 176.600 -0.059 0.000 1.048 65 K CA 1.295 57.542 56.287 -0.066 0.000 0.928 65 K CB -0.095 32.410 32.500 0.008 0.000 0.713 65 K HN 0.143 nan 8.250 nan 0.000 0.442 66 A N 1.302 124.074 122.820 -0.080 0.000 1.897 66 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 66 A C 2.115 179.671 177.584 -0.047 0.000 1.181 66 A CA 0.910 52.920 52.037 -0.046 0.000 0.620 66 A CB -0.532 18.446 19.000 -0.037 0.000 0.821 66 A HN 0.134 nan 8.150 nan 0.000 0.443 67 L N -0.411 120.761 121.223 -0.086 0.000 2.079 67 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 67 L C 2.737 179.576 176.870 -0.050 0.000 1.081 67 L CA 1.686 56.479 54.840 -0.078 0.000 0.752 67 L CB -0.518 41.470 42.059 -0.119 0.000 0.896 67 L HN 0.482 nan 8.230 nan 0.000 0.433 68 E N 0.446 120.610 120.200 -0.059 0.000 2.051 68 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 68 E C 2.229 178.852 176.600 0.038 0.000 0.991 68 E CA 1.506 57.917 56.400 0.018 0.000 0.799 68 E CB 0.010 29.765 29.700 0.091 0.000 0.748 68 E HN 0.297 nan 8.360 nan 0.000 0.449 69 V N 1.566 121.497 119.914 0.029 0.000 2.295 69 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 69 V C 2.662 178.782 176.094 0.043 0.000 1.049 69 V CA 1.815 64.137 62.300 0.037 0.000 1.024 69 V CB -1.039 30.802 31.823 0.030 0.000 0.648 69 V HN 0.370 nan 8.190 nan 0.000 0.447 70 A N 0.291 123.131 122.820 0.034 0.000 1.873 70 A HA -0.352 3.968 4.320 -0.000 0.000 0.218 70 A C 2.222 179.858 177.584 0.086 0.000 1.193 70 A CA 2.489 54.554 52.037 0.048 0.000 0.629 70 A CB -1.002 18.010 19.000 0.020 0.000 0.826 70 A HN 0.638 nan 8.150 nan 0.000 0.447 71 N N -0.753 117.990 118.700 0.071 0.000 2.069 71 N HA -0.218 4.522 4.740 -0.000 0.000 0.191 71 N C 2.104 177.693 175.510 0.131 0.000 1.031 71 N CA 1.672 54.787 53.050 0.108 0.000 0.852 71 N CB -0.217 38.313 38.487 0.071 0.000 1.018 71 N HN 0.545 nan 8.380 nan 0.000 0.423 72 R N 0.514 121.066 120.500 0.087 0.000 2.081 72 R HA -0.036 4.304 4.340 -0.000 0.000 0.235 72 R C 2.472 178.805 176.300 0.056 0.000 1.131 72 R CA 1.032 57.171 56.100 0.066 0.000 0.960 72 R CB -0.106 30.225 30.300 0.053 0.000 0.856 72 R HN 0.269 nan 8.270 nan 0.000 0.436 73 L N -0.961 120.302 121.223 0.068 0.000 2.056 73 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 73 L C 2.308 179.211 176.870 0.054 0.000 1.078 73 L CA 1.161 56.032 54.840 0.053 0.000 0.749 73 L CB -0.664 41.430 42.059 0.059 0.000 0.901 73 L HN 0.253 nan 8.230 nan 0.000 0.433 74 Y N 1.198 121.504 120.300 0.010 0.000 2.128 74 Y HA -0.293 4.257 4.550 0.000 0.000 0.284 74 Y C 2.786 178.689 175.900 0.005 0.000 1.154 74 Y CA 1.639 59.745 58.100 0.009 0.000 1.149 74 Y CB -0.227 38.240 38.460 0.012 0.000 0.976 74 Y HN 0.175 nan 8.280 nan 0.000 0.505 75 Q N 0.362 120.112 119.800 -0.083 0.000 2.170 75 Q HA -0.224 4.116 4.340 -0.000 0.000 0.203 75 Q C 2.181 178.081 176.000 -0.168 0.000 0.976 75 Q CA 1.805 57.525 55.803 -0.140 0.000 0.858 75 Q CB -0.254 28.488 28.738 0.007 0.000 0.907 75 Q HN 0.548 nan 8.270 nan 0.000 0.433 76 K N 0.557 120.886 120.400 -0.119 0.000 2.021 76 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 76 K C 1.062 177.589 176.600 -0.122 0.000 1.047 76 K CA 1.263 57.497 56.287 -0.089 0.000 0.943 76 K CB 0.331 32.804 32.500 -0.044 0.000 0.725 76 K HN 0.021 nan 8.250 nan 0.000 0.439 77 D N 0.390 120.702 120.400 -0.147 0.000 2.366 77 D HA 0.058 4.698 4.640 -0.000 0.000 0.205 77 D C 0.567 176.745 176.300 -0.204 0.000 1.022 77 D CA 0.346 54.268 54.000 -0.130 0.000 0.868 77 D CB 0.365 41.123 40.800 -0.070 0.000 0.953 77 D HN 0.264 nan 8.370 nan 0.000 0.514 78 L N 0.076 121.055 121.223 -0.405 0.000 4.001 78 L HA -0.295 4.045 4.340 -0.000 0.000 0.413 78 L C 0.218 176.893 176.870 -0.325 0.000 1.185 78 L CA 0.711 55.185 54.840 -0.610 0.000 0.963 78 L CB -2.184 39.663 42.059 -0.353 0.000 1.976 78 L HN 0.209 nan 8.230 nan 0.000 0.939 79 R N -0.942 119.467 120.500 -0.152 0.000 2.668 79 R HA 0.901 5.241 4.340 -0.000 0.000 0.272 79 R C -0.586 175.845 176.300 0.218 0.000 1.019 79 R CA -0.363 55.812 56.100 0.125 0.000 0.894 79 R CB 1.540 31.875 30.300 0.059 0.000 1.228 79 R HN 0.076 nan 8.270 nan 0.000 0.460 80 A N 2.924 125.906 122.820 0.271 0.000 2.316 80 A HA 0.628 4.948 4.320 -0.000 0.000 0.284 80 A C -2.067 175.586 177.584 0.114 0.000 1.115 80 A CA -1.675 50.485 52.037 0.205 0.000 0.812 80 A CB 0.127 19.210 19.000 0.139 0.000 1.064 80 A HN 0.692 nan 8.150 nan 0.000 0.489 81 P HA 0.169 nan 4.420 nan 0.000 0.273 81 P C -0.426 176.911 177.300 0.062 0.000 1.250 81 P CA -0.190 62.950 63.100 0.067 0.000 0.793 81 P CB 0.731 32.465 31.700 0.058 0.000 1.011 82 D N -1.036 119.398 120.400 0.056 0.000 2.216 82 D HA 0.058 4.698 4.640 -0.000 0.000 0.208 82 D C 0.228 176.535 176.300 0.012 0.000 0.960 82 D CA 1.205 55.241 54.000 0.060 0.000 0.861 82 D CB 0.223 41.070 40.800 0.078 0.000 0.985 82 D HN 0.069 nan 8.370 nan 0.000 0.493 83 V N 1.161 121.065 119.914 -0.016 0.000 2.733 83 V HA 0.317 4.437 4.120 -0.000 0.000 0.306 83 V C -0.471 175.608 176.094 -0.025 0.000 1.084 83 V CA -0.849 61.391 62.300 -0.099 0.000 0.905 83 V CB 2.859 34.600 31.823 -0.137 0.000 1.010 83 V HN -0.273 nan 8.190 nan 0.000 0.424 84 V N 5.783 125.681 119.914 -0.027 0.000 2.409 84 V HA 0.538 4.658 4.120 -0.000 0.000 0.291 84 V C -0.268 175.831 176.094 0.009 0.000 1.020 84 V CA -0.423 61.878 62.300 0.001 0.000 0.848 84 V CB 1.770 33.597 31.823 0.007 0.000 0.990 84 V HN 0.710 nan 8.190 nan 0.000 0.430 85 I N 4.176 124.752 120.570 0.010 0.000 2.321 85 I HA 0.615 4.785 4.170 -0.000 0.000 0.291 85 I C 0.874 176.991 176.117 0.001 0.000 0.998 85 I CA 0.002 61.322 61.300 0.034 0.000 1.227 85 I CB 1.502 39.496 38.000 -0.011 0.000 1.368 85 I HN 0.716 nan 8.210 nan 0.000 0.466 86 G N 4.430 113.239 108.800 0.014 0.000 2.400 86 G HA2 0.817 4.777 3.960 -0.000 0.000 0.333 86 G HA3 0.817 4.777 3.960 -0.000 0.000 0.333 86 G C -1.202 173.695 174.900 -0.005 0.000 1.143 86 G CA -0.505 44.586 45.100 -0.015 0.000 0.914 86 G HN 0.767 nan 8.290 nan 0.000 0.480 87 A N 0.990 123.806 122.820 -0.007 0.000 2.549 87 A HA 0.725 5.045 4.320 -0.000 0.000 0.297 87 A C -1.753 175.814 177.584 -0.029 0.000 1.061 87 A CA -0.612 51.424 52.037 -0.003 0.000 0.690 87 A CB 2.410 21.485 19.000 0.125 0.000 1.287 87 A HN 0.643 nan 8.150 nan 0.000 0.402 88 D N 0.409 120.776 120.400 -0.055 0.000 2.855 88 D HA 0.585 5.225 4.640 -0.000 0.000 0.241 88 D C -0.998 175.294 176.300 -0.014 0.000 1.277 88 D CA 0.229 54.199 54.000 -0.050 0.000 0.918 88 D CB 1.617 42.345 40.800 -0.120 0.000 1.462 88 D HN 0.336 nan 8.370 nan 0.000 0.559 89 T N 4.257 118.820 114.554 0.015 0.000 2.771 89 T HA 0.606 4.956 4.350 -0.000 0.000 0.281 89 T C 0.058 174.802 174.700 0.073 0.000 0.982 89 T CA -0.567 61.560 62.100 0.046 0.000 0.978 89 T CB 0.396 69.275 68.868 0.019 0.000 0.930 89 T HN 0.400 nan 8.240 nan 0.000 0.447 90 I N -0.108 120.543 120.570 0.135 0.000 2.740 90 I HA 0.874 5.044 4.170 -0.000 0.000 0.303 90 I C -0.992 175.238 176.117 0.188 0.000 1.044 90 I CA -1.372 60.022 61.300 0.156 0.000 1.064 90 I CB 1.899 40.014 38.000 0.191 0.000 1.249 90 I HN 0.201 nan 8.210 nan 0.000 0.433 91 V N 2.553 122.551 119.914 0.140 0.000 2.459 91 V HA 0.540 4.660 4.120 -0.000 0.000 0.295 91 V C 0.191 176.366 176.094 0.135 0.000 1.029 91 V CA -0.209 62.176 62.300 0.142 0.000 0.874 91 V CB 1.821 33.659 31.823 0.027 0.000 0.985 91 V HN 0.957 nan 8.190 nan 0.000 0.438 92 T N 2.126 116.802 114.554 0.203 0.000 2.807 92 T HA 0.755 5.105 4.350 -0.000 0.000 0.279 92 T C -1.029 173.743 174.700 0.119 0.000 0.993 92 T CA -0.785 61.415 62.100 0.167 0.000 0.970 92 T CB 1.663 70.694 68.868 0.271 0.000 0.950 92 T HN 0.549 nan 8.240 nan 0.000 0.441 93 V N 3.339 123.284 119.914 0.051 0.000 2.567 93 V HA 0.657 4.777 4.120 -0.000 0.000 0.298 93 V C 0.702 176.803 176.094 0.012 0.000 1.047 93 V CA 0.563 62.879 62.300 0.027 0.000 0.880 93 V CB 0.791 32.595 31.823 -0.031 0.000 1.009 93 V HN 1.735 nan 8.190 nan 0.000 0.429 94 G N 4.654 113.466 108.800 0.020 0.000 2.323 94 G HA2 0.041 4.001 3.960 -0.000 0.000 0.292 94 G HA3 0.041 4.001 3.960 -0.000 0.000 0.292 94 G C 1.252 176.156 174.900 0.007 0.000 1.040 94 G CA 0.748 45.854 45.100 0.010 0.000 0.942 94 G HN 2.615 nan 8.290 nan 0.000 0.506 95 G N -2.045 106.766 108.800 0.019 0.000 2.249 95 G HA2 0.051 4.011 3.960 -0.000 0.000 0.273 95 G HA3 0.051 4.011 3.960 -0.000 0.000 0.273 95 G C 0.253 175.140 174.900 -0.020 0.000 1.036 95 G CA 0.925 46.025 45.100 0.001 0.000 0.824 95 G HN 2.154 nan 8.290 nan 0.000 0.504 96 L N -0.105 121.108 121.223 -0.016 0.000 2.381 96 L HA 0.810 5.150 4.340 -0.000 0.000 0.274 96 L C -0.129 176.722 176.870 -0.032 0.000 0.988 96 L CA -1.276 53.543 54.840 -0.035 0.000 0.824 96 L CB 1.315 43.355 42.059 -0.032 0.000 1.263 96 L HN 0.094 nan 8.230 nan 0.000 0.410 97 I N 6.019 126.549 120.570 -0.065 0.000 2.325 97 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 97 I C -0.494 175.595 176.117 -0.048 0.000 1.019 97 I CA -0.249 61.013 61.300 -0.064 0.000 1.302 97 I CB 0.850 38.752 38.000 -0.163 0.000 1.401 97 I HN 0.498 nan 8.210 nan 0.000 0.485 98 L N 7.191 128.404 121.223 -0.016 0.000 2.295 98 L HA 0.490 4.830 4.340 -0.000 0.000 0.285 98 L C 0.158 177.037 176.870 0.015 0.000 1.035 98 L CA -0.399 54.434 54.840 -0.012 0.000 0.806 98 L CB 1.420 43.463 42.059 -0.026 0.000 1.214 98 L HN 0.664 nan 8.230 nan 0.000 0.426 99 E N 1.881 122.092 120.200 0.017 0.000 2.762 99 E HA 0.404 4.754 4.350 -0.000 0.000 0.193 99 E C -0.787 175.825 176.600 0.021 0.000 0.700 99 E CA -1.041 55.379 56.400 0.033 0.000 1.196 99 E CB 0.968 30.700 29.700 0.054 0.000 1.804 99 E HN 0.399 nan 8.360 nan 0.000 0.381 100 K N 2.325 122.737 120.400 0.021 0.000 2.326 100 K HA 0.185 4.505 4.320 -0.000 0.000 0.275 100 K C -2.271 174.339 176.600 0.016 0.000 1.018 100 K CA -1.358 54.937 56.287 0.014 0.000 0.962 100 K CB -0.032 32.475 32.500 0.012 0.000 0.953 100 K HN 0.212 nan 8.250 nan 0.000 0.475 101 P HA -0.047 nan 4.420 nan 0.000 0.276 101 P C 0.903 178.217 177.300 0.023 0.000 1.230 101 P CA -0.279 62.833 63.100 0.021 0.000 0.776 101 P CB 0.819 32.534 31.700 0.024 0.000 0.888 102 V N 0.334 120.263 119.914 0.025 0.000 2.323 102 V HA -0.044 4.076 4.120 -0.000 0.000 0.244 102 V C 0.870 176.984 176.094 0.034 0.000 1.041 102 V CA 1.654 63.969 62.300 0.026 0.000 1.025 102 V CB -1.123 30.715 31.823 0.024 0.000 0.656 102 V HN 0.602 nan 8.190 nan 0.000 0.451 103 D N -0.484 119.943 120.400 0.045 0.000 2.614 103 D HA 0.223 4.863 4.640 -0.000 0.000 0.264 103 D C 0.762 177.107 176.300 0.077 0.000 1.092 103 D CA -0.339 53.697 54.000 0.061 0.000 1.071 103 D CB 1.833 42.673 40.800 0.068 0.000 1.443 103 D HN 0.258 nan 8.370 nan 0.000 0.528 104 K N -0.413 120.050 120.400 0.105 0.000 2.147 104 K HA -0.230 4.090 4.320 -0.000 0.000 0.205 104 K C 1.889 178.584 176.600 0.158 0.000 1.049 104 K CA 1.809 58.174 56.287 0.129 0.000 0.936 104 K CB -0.446 32.165 32.500 0.185 0.000 0.722 104 K HN 0.390 nan 8.250 nan 0.000 0.446 105 Q N 1.553 121.481 119.800 0.214 0.000 2.311 105 Q HA -0.126 4.214 4.340 -0.000 0.000 0.203 105 Q C 1.391 177.486 176.000 0.158 0.000 0.954 105 Q CA 1.829 57.789 55.803 0.261 0.000 0.885 105 Q CB -0.054 28.869 28.738 0.307 0.000 0.963 105 Q HN 0.367 nan 8.270 nan 0.000 0.471 106 D N 0.240 120.700 120.400 0.099 0.000 2.183 106 D HA -0.011 4.629 4.640 -0.000 0.000 0.203 106 D C 1.774 178.085 176.300 0.019 0.000 0.969 106 D CA 1.385 55.418 54.000 0.055 0.000 0.842 106 D CB -0.242 40.584 40.800 0.045 0.000 0.957 106 D HN 0.376 nan 8.370 nan 0.000 0.484 107 A N -0.476 122.355 122.820 0.018 0.000 1.902 107 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 107 A C 2.209 179.753 177.584 -0.066 0.000 1.181 107 A CA 1.479 53.515 52.037 -0.002 0.000 0.623 107 A CB -1.298 17.705 19.000 0.005 0.000 0.818 107 A HN 0.475 nan 8.150 nan 0.000 0.443 108 Y N 0.621 120.757 120.300 -0.273 0.000 2.165 108 Y HA -0.231 4.319 4.550 -0.000 0.000 0.286 108 Y C 2.455 178.195 175.900 -0.265 0.000 1.155 108 Y CA 2.187 59.998 58.100 -0.480 0.000 1.164 108 Y CB -0.325 37.567 38.460 -0.946 0.000 0.978 108 Y HN 0.271 nan 8.280 nan 0.000 0.513 109 R N -0.680 119.663 120.500 -0.262 0.000 2.092 109 R HA -0.136 4.204 4.340 -0.000 0.000 0.231 109 R C 2.446 178.619 176.300 -0.211 0.000 1.119 109 R CA 1.753 57.710 56.100 -0.237 0.000 0.970 109 R CB -0.308 29.964 30.300 -0.046 0.000 0.864 109 R HN 0.403 nan 8.270 nan 0.000 0.440 110 M N 0.362 119.879 119.600 -0.139 0.000 2.065 110 M HA -0.227 4.253 4.480 -0.000 0.000 0.259 110 M C 2.167 178.397 176.300 -0.117 0.000 1.069 110 M CA 1.866 57.108 55.300 -0.096 0.000 1.110 110 M CB -0.375 32.206 32.600 -0.032 0.000 1.328 110 M HN 0.141 nan 8.290 nan 0.000 0.405 111 L N -0.938 120.207 121.223 -0.131 0.000 2.093 111 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 111 L C 2.563 179.331 176.870 -0.171 0.000 1.085 111 L CA 0.900 55.687 54.840 -0.088 0.000 0.755 111 L CB -0.649 41.355 42.059 -0.092 0.000 0.904 111 L HN 0.237 nan 8.230 nan 0.000 0.435 112 S N -0.254 115.229 115.700 -0.362 0.000 2.359 112 S HA -0.241 4.229 4.470 -0.000 0.000 0.224 112 S C 2.080 176.579 174.600 -0.168 0.000 1.035 112 S CA 1.567 59.568 58.200 -0.332 0.000 1.018 112 S CB -0.290 62.621 63.200 -0.481 0.000 0.876 112 S HN 0.302 nan 8.310 nan 0.000 0.448 113 R N 1.267 121.675 120.500 -0.154 0.000 2.096 113 R HA 0.095 4.435 4.340 -0.000 0.000 0.235 113 R C 1.865 178.107 176.300 -0.097 0.000 1.127 113 R CA 1.216 57.253 56.100 -0.105 0.000 0.968 113 R CB -0.477 29.762 30.300 -0.100 0.000 0.861 113 R HN 0.393 nan 8.270 nan 0.000 0.440 114 L N -0.080 121.073 121.223 -0.116 0.000 2.341 114 L HA 0.123 4.463 4.340 -0.000 0.000 0.214 114 L C 0.949 177.821 176.870 0.003 0.000 1.115 114 L CA 0.057 54.791 54.840 -0.176 0.000 0.820 114 L CB -0.280 41.524 42.059 -0.425 0.000 0.944 114 L HN 0.095 nan 8.230 nan 0.000 0.452 115 S N 0.318 116.075 115.700 0.096 0.000 2.575 115 S HA 0.187 4.657 4.470 -0.000 0.000 0.295 115 S C 1.318 175.963 174.600 0.075 0.000 1.267 115 S CA 0.697 58.973 58.200 0.127 0.000 1.074 115 S CB 0.262 63.470 63.200 0.014 0.000 0.829 115 S HN 0.640 nan 8.310 nan 0.000 0.497 116 G N 4.035 112.899 108.800 0.105 0.000 2.184 116 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.264 116 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.264 116 G C -0.005 174.919 174.900 0.041 0.000 0.975 116 G CA 0.730 45.864 45.100 0.058 0.000 0.642 116 G HN 1.114 nan 8.290 nan 0.000 0.536 117 R N -0.620 119.901 120.500 0.035 0.000 2.922 117 R HA 0.810 5.150 4.340 -0.000 0.000 0.256 117 R C -0.681 175.598 176.300 -0.034 0.000 1.138 117 R CA -0.855 55.244 56.100 -0.002 0.000 0.995 117 R CB 1.129 31.420 30.300 -0.014 0.000 1.226 117 R HN 0.160 nan 8.270 nan 0.000 0.481 118 E N 1.175 121.349 120.200 -0.044 0.000 2.216 118 E HA 0.193 4.543 4.350 -0.000 0.000 0.279 118 E C -0.943 175.617 176.600 -0.066 0.000 0.997 118 E CA -0.746 55.599 56.400 -0.091 0.000 0.817 118 E CB 0.720 30.380 29.700 -0.066 0.000 1.096 118 E HN 0.678 nan 8.360 nan 0.000 0.393 119 H N 0.387 119.351 119.070 -0.176 0.000 2.864 119 H HA 0.548 5.104 4.556 -0.000 0.000 0.354 119 H C -1.070 174.191 175.328 -0.113 0.000 1.208 119 H CA -1.118 54.843 56.048 -0.145 0.000 1.191 119 H CB 1.391 31.028 29.762 -0.208 0.000 1.889 119 H HN 0.246 nan 8.280 nan 0.000 0.574 120 S N 0.508 116.235 115.700 0.045 0.000 2.509 120 S HA 0.412 4.882 4.470 -0.000 0.000 0.297 120 S C -0.362 174.211 174.600 -0.046 0.000 1.118 120 S CA -0.764 57.354 58.200 -0.137 0.000 1.074 120 S CB 1.625 64.674 63.200 -0.251 0.000 1.038 120 S HN 0.414 nan 8.310 nan 0.000 0.498 121 V N 3.820 123.628 119.914 -0.177 0.000 2.398 121 V HA 0.498 4.618 4.120 -0.000 0.000 0.286 121 V C -1.164 174.788 176.094 -0.237 0.000 1.026 121 V CA -0.478 61.788 62.300 -0.056 0.000 0.868 121 V CB 0.574 32.423 31.823 0.044 0.000 0.982 121 V HN 0.762 nan 8.190 nan 0.000 0.443 122 F N 1.974 121.992 119.950 0.113 0.000 2.449 122 F HA 0.528 5.055 4.527 -0.000 0.000 0.342 122 F C 0.637 176.480 175.800 0.072 0.000 1.127 122 F CA -0.493 57.584 58.000 0.127 0.000 0.975 122 F CB 2.021 41.097 39.000 0.126 0.000 1.146 122 F HN 0.316 nan 8.300 nan 0.000 0.444 123 T N 2.459 117.139 114.554 0.209 0.000 2.756 123 T HA 0.500 4.850 4.350 -0.000 0.000 0.290 123 T C 0.326 175.045 174.700 0.033 0.000 0.985 123 T CA -0.766 61.376 62.100 0.070 0.000 0.955 123 T CB 1.135 69.984 68.868 -0.032 0.000 0.930 123 T HN 0.803 nan 8.240 nan 0.000 0.451 124 G N 2.081 110.866 108.800 -0.026 0.000 2.353 124 G HA2 0.541 4.501 3.960 -0.000 0.000 0.284 124 G HA3 0.541 4.501 3.960 -0.000 0.000 0.284 124 G C -0.642 174.097 174.900 -0.268 0.000 1.172 124 G CA -0.367 44.660 45.100 -0.122 0.000 0.854 124 G HN 0.650 nan 8.290 nan 0.000 0.485 125 V N 1.354 120.951 119.914 -0.528 0.000 2.555 125 V HA 0.751 4.871 4.120 -0.000 0.000 0.302 125 V C 0.267 176.116 176.094 -0.409 0.000 1.038 125 V CA -0.873 61.087 62.300 -0.566 0.000 0.887 125 V CB 1.605 32.815 31.823 -1.021 0.000 0.991 125 V HN 1.062 nan 8.190 nan 0.000 0.434 126 A N 5.718 128.443 122.820 -0.159 0.000 2.318 126 A HA 0.854 5.174 4.320 -0.000 0.000 0.317 126 A C -0.708 176.908 177.584 0.054 0.000 1.159 126 A CA -0.475 51.533 52.037 -0.048 0.000 0.799 126 A CB 0.573 19.540 19.000 -0.054 0.000 1.194 126 A HN 0.782 nan 8.150 nan 0.000 0.479 127 I N 3.309 123.953 120.570 0.123 0.000 2.328 127 I HA 0.283 4.453 4.170 -0.000 0.000 0.287 127 I C -0.727 175.449 176.117 0.098 0.000 1.012 127 I CA -0.632 60.762 61.300 0.156 0.000 1.195 127 I CB 1.674 39.812 38.000 0.231 0.000 1.350 127 I HN 0.287 nan 8.210 nan 0.000 0.464 128 V N 6.004 125.938 119.914 0.034 0.000 2.294 128 V HA 0.218 4.338 4.120 -0.000 0.000 0.272 128 V C -0.214 175.867 176.094 -0.022 0.000 1.027 128 V CA -0.687 61.629 62.300 0.027 0.000 0.823 128 V CB 0.358 32.185 31.823 0.006 0.000 1.030 128 V HN 0.574 nan 8.190 nan 0.000 0.457 129 H N 2.718 121.797 119.070 0.015 0.000 2.767 129 H HA 0.450 5.006 4.556 -0.000 0.000 0.316 129 H C -0.062 175.269 175.328 0.004 0.000 1.059 129 H CA 0.212 56.269 56.048 0.014 0.000 1.461 129 H CB 0.686 30.435 29.762 -0.022 0.000 1.475 129 H HN 0.706 nan 8.280 nan 0.000 0.531 130 C N 2.632 121.990 119.300 0.097 0.000 2.561 130 C HA 0.749 5.209 4.460 -0.000 0.000 0.319 130 C C -0.438 174.584 174.990 0.053 0.000 1.198 130 C CA -0.875 58.173 59.018 0.050 0.000 1.665 130 C CB 0.888 28.647 27.740 0.032 0.000 2.258 130 C HN 0.947 nan 8.230 nan 0.000 0.493 131 S N 0.049 115.760 115.700 0.018 0.000 2.546 131 S HA 0.646 5.116 4.470 -0.000 0.000 0.274 131 S C -0.301 174.294 174.600 -0.009 0.000 1.121 131 S CA -0.431 57.784 58.200 0.025 0.000 0.887 131 S CB 1.530 64.748 63.200 0.030 0.000 1.094 131 S HN 0.904 nan 8.310 nan 0.000 0.474 132 S N 0.141 115.865 115.700 0.041 0.000 2.663 132 S HA 0.280 4.750 4.470 -0.000 0.000 0.243 132 S C 1.093 175.760 174.600 0.112 0.000 1.009 132 S CA -0.564 57.677 58.200 0.068 0.000 0.988 132 S CB -0.027 63.317 63.200 0.239 0.000 0.896 132 S HN 0.732 nan 8.310 nan 0.000 0.502 133 K N 1.788 122.236 120.400 0.080 0.000 2.173 133 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 133 K C 0.012 176.690 176.600 0.129 0.000 1.046 133 K CA 1.560 57.902 56.287 0.091 0.000 0.929 133 K CB -0.024 32.508 32.500 0.053 0.000 0.720 133 K HN 0.304 nan 8.250 nan 0.000 0.453 134 D N -0.575 119.894 120.400 0.115 0.000 2.891 134 D HA 0.086 4.726 4.640 -0.000 0.000 0.312 134 D C -0.944 175.472 176.300 0.193 0.000 1.354 134 D CA -0.074 53.982 54.000 0.095 0.000 0.838 134 D CB 0.119 40.922 40.800 0.005 0.000 1.117 134 D HN 0.299 nan 8.370 nan 0.000 0.473 135 H N -0.005 119.105 119.070 0.065 0.000 2.903 135 H HA -0.215 4.341 4.556 0.000 0.000 0.285 135 H C 0.168 175.570 175.328 0.123 0.000 1.231 135 H CA 0.723 56.839 56.048 0.113 0.000 1.135 135 H CB -1.123 28.685 29.762 0.077 0.000 1.328 135 H HN 0.462 nan 8.280 nan 0.000 0.388 136 Q N -0.603 119.263 119.800 0.109 0.000 2.687 136 Q HA 0.505 4.845 4.340 -0.000 0.000 0.295 136 Q C -1.552 174.080 176.000 -0.614 0.000 0.920 136 Q CA -1.237 54.460 55.803 -0.177 0.000 0.766 136 Q CB 1.394 30.084 28.738 -0.081 0.000 1.467 136 Q HN 0.065 nan 8.270 nan 0.000 0.415 137 L N 2.019 122.664 121.223 -0.964 0.000 2.325 137 L HA 0.424 4.764 4.340 -0.000 0.000 0.284 137 L C -1.150 175.544 176.870 -0.293 0.000 1.089 137 L CA 0.722 55.139 54.840 -0.706 0.000 0.836 137 L CB 0.580 42.265 42.059 -0.624 0.000 1.184 137 L HN 0.752 nan 8.230 nan 0.000 0.444 138 D N 2.812 123.102 120.400 -0.183 0.000 2.256 138 D HA 0.569 5.209 4.640 -0.000 0.000 0.240 138 D C -0.597 175.668 176.300 -0.058 0.000 1.062 138 D CA -0.182 53.761 54.000 -0.095 0.000 0.832 138 D CB 1.185 41.949 40.800 -0.061 0.000 1.135 138 D HN 0.690 nan 8.370 nan 0.000 0.484 139 T N 0.928 115.457 114.554 -0.042 0.000 2.908 139 T HA 0.666 5.016 4.350 -0.000 0.000 0.290 139 T C -0.354 174.344 174.700 -0.002 0.000 1.034 139 T CA -1.089 61.002 62.100 -0.014 0.000 1.010 139 T CB 1.686 70.543 68.868 -0.020 0.000 1.068 139 T HN 0.373 nan 8.240 nan 0.000 0.481 140 R N 1.406 121.920 120.500 0.024 0.000 2.515 140 R HA 0.612 4.952 4.340 -0.000 0.000 0.291 140 R C -1.728 174.601 176.300 0.048 0.000 1.046 140 R CA -0.611 55.499 56.100 0.017 0.000 0.914 140 R CB 1.820 32.115 30.300 -0.008 0.000 1.191 140 R HN 0.661 nan 8.270 nan 0.000 0.435 141 V N 2.354 122.286 119.914 0.031 0.000 2.472 141 V HA 0.469 4.589 4.120 -0.000 0.000 0.290 141 V C -0.146 175.979 176.094 0.052 0.000 1.037 141 V CA -0.625 61.702 62.300 0.044 0.000 0.908 141 V CB 1.669 33.503 31.823 0.018 0.000 0.985 141 V HN 0.717 nan 8.190 nan 0.000 0.454 142 S N 3.898 119.650 115.700 0.087 0.000 2.498 142 S HA 0.535 5.005 4.470 -0.000 0.000 0.317 142 S C -0.540 174.145 174.600 0.143 0.000 1.090 142 S CA -0.737 57.525 58.200 0.103 0.000 1.089 142 S CB 0.609 63.871 63.200 0.104 0.000 0.997 142 S HN 0.916 nan 8.310 nan 0.000 0.470 143 E N 4.097 124.377 120.200 0.134 0.000 2.256 143 E HA 0.753 5.103 4.350 -0.000 0.000 0.267 143 E C -0.795 175.936 176.600 0.219 0.000 0.892 143 E CA -0.910 55.553 56.400 0.105 0.000 0.775 143 E CB 1.603 31.324 29.700 0.035 0.000 1.207 143 E HN 0.528 nan 8.360 nan 0.000 0.420 144 F N -0.576 119.367 119.950 -0.012 0.000 2.779 144 F HA 0.716 5.243 4.527 -0.000 0.000 0.316 144 F C -1.805 174.007 175.800 0.021 0.000 1.164 144 F CA -1.229 56.738 58.000 -0.056 0.000 0.924 144 F CB 1.088 39.889 39.000 -0.330 0.000 1.348 144 F HN 0.603 nan 8.300 nan 0.000 0.467 145 Y N -0.742 119.604 120.300 0.078 0.000 2.670 145 Y HA 0.837 5.387 4.550 -0.000 0.000 0.334 145 Y C -1.858 174.194 175.900 0.254 0.000 1.185 145 Y CA -1.164 56.953 58.100 0.029 0.000 1.053 145 Y CB 1.801 40.303 38.460 0.069 0.000 1.298 145 Y HN 0.841 nan 8.280 nan 0.000 0.459 146 E N 1.020 121.371 120.200 0.252 0.000 2.292 146 E HA 0.353 4.703 4.350 -0.000 0.000 0.272 146 E C -1.926 174.809 176.600 0.226 0.000 0.881 146 E CA -0.663 55.837 56.400 0.167 0.000 0.754 146 E CB 2.116 31.915 29.700 0.166 0.000 1.201 146 E HN 0.706 nan 8.360 nan 0.000 0.425 147 E N 2.142 122.396 120.200 0.091 0.000 2.199 147 E HA 0.576 4.926 4.350 -0.000 0.000 0.269 147 E C -1.186 175.335 176.600 -0.132 0.000 0.899 147 E CA -0.622 55.703 56.400 -0.124 0.000 0.772 147 E CB 1.416 31.039 29.700 -0.128 0.000 1.155 147 E HN 0.480 nan 8.360 nan 0.000 0.408 148 T N 3.751 118.186 114.554 -0.197 0.000 2.881 148 T HA 0.338 4.688 4.350 -0.000 0.000 0.290 148 T C -0.832 173.773 174.700 -0.157 0.000 1.000 148 T CA -0.791 61.242 62.100 -0.111 0.000 0.978 148 T CB 1.314 70.151 68.868 -0.052 0.000 0.997 148 T HN 0.318 nan 8.240 nan 0.000 0.443 149 K N 1.881 122.225 120.400 -0.093 0.000 2.201 149 K HA 0.664 4.984 4.320 -0.000 0.000 0.278 149 K C -0.920 175.597 176.600 -0.139 0.000 1.027 149 K CA -0.663 55.551 56.287 -0.121 0.000 0.909 149 K CB 1.309 33.782 32.500 -0.045 0.000 1.062 149 K HN 0.265 nan 8.250 nan 0.000 0.465 150 V N 3.436 123.144 119.914 -0.345 0.000 2.525 150 V HA 0.262 4.382 4.120 -0.000 0.000 0.299 150 V C -0.572 175.270 176.094 -0.420 0.000 1.034 150 V CA -0.918 61.146 62.300 -0.394 0.000 0.863 150 V CB 1.526 32.994 31.823 -0.592 0.000 0.999 150 V HN 0.656 nan 8.190 nan 0.000 0.423 151 K N 4.073 124.394 120.400 -0.132 0.000 2.185 151 K HA 0.596 4.916 4.320 -0.000 0.000 0.269 151 K C -1.198 175.489 176.600 0.145 0.000 0.987 151 K CA -0.511 55.751 56.287 -0.042 0.000 0.865 151 K CB 0.896 33.406 32.500 0.017 0.000 1.090 151 K HN 0.374 nan 8.250 nan 0.000 0.450 152 F N 1.852 121.755 119.950 -0.080 0.000 2.379 152 F HA 0.224 4.751 4.527 -0.000 0.000 0.332 152 F C 0.873 176.629 175.800 -0.074 0.000 1.096 152 F CA -1.139 56.803 58.000 -0.097 0.000 1.105 152 F CB 1.467 40.397 39.000 -0.117 0.000 1.189 152 F HN 0.624 nan 8.300 nan 0.000 0.515 153 S N 1.036 116.769 115.700 0.055 0.000 2.608 153 S HA 0.210 4.680 4.470 -0.000 0.000 0.261 153 S C -0.390 174.210 174.600 0.001 0.000 1.314 153 S CA -0.916 57.285 58.200 0.001 0.000 0.992 153 S CB 0.291 63.461 63.200 -0.050 0.000 0.935 153 S HN 0.516 nan 8.310 nan 0.000 0.564 154 E N 1.136 121.333 120.200 -0.005 0.000 2.104 154 E HA 0.220 4.570 4.350 -0.000 0.000 0.278 154 E C -0.869 175.713 176.600 -0.031 0.000 1.127 154 E CA -0.304 56.092 56.400 -0.007 0.000 0.897 154 E CB 0.137 29.837 29.700 0.001 0.000 1.043 154 E HN 0.274 nan 8.360 nan 0.000 0.410 155 L N 2.792 123.986 121.223 -0.048 0.000 2.289 155 L HA 0.235 4.575 4.340 -0.000 0.000 0.285 155 L C 0.744 177.600 176.870 -0.024 0.000 1.049 155 L CA -0.490 54.309 54.840 -0.070 0.000 0.804 155 L CB 0.748 42.726 42.059 -0.135 0.000 1.195 155 L HN 0.467 nan 8.230 nan 0.000 0.428 156 S N 0.995 116.693 115.700 -0.003 0.000 2.593 156 S HA 0.105 4.575 4.470 -0.000 0.000 0.269 156 S C 1.058 175.703 174.600 0.076 0.000 1.334 156 S CA -0.398 57.824 58.200 0.037 0.000 1.015 156 S CB 1.290 64.515 63.200 0.041 0.000 0.912 156 S HN 0.621 nan 8.310 nan 0.000 0.541 157 E N 0.995 121.266 120.200 0.119 0.000 2.130 157 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 157 E C 1.542 178.287 176.600 0.240 0.000 0.998 157 E CA 1.888 58.412 56.400 0.207 0.000 0.806 157 E CB -0.298 29.529 29.700 0.211 0.000 0.738 157 E HN 0.802 nan 8.360 nan 0.000 0.459 158 E N -0.374 119.928 120.200 0.170 0.000 2.046 158 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 158 E C 1.899 178.598 176.600 0.165 0.000 0.982 158 E CA 0.995 57.496 56.400 0.169 0.000 0.800 158 E CB -0.322 29.446 29.700 0.112 0.000 0.756 158 E HN 0.254 nan 8.360 nan 0.000 0.449 159 L N 0.488 121.776 121.223 0.108 0.000 2.079 159 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 159 L C 1.804 178.737 176.870 0.104 0.000 1.081 159 L CA 1.592 56.479 54.840 0.078 0.000 0.752 159 L CB -0.270 41.793 42.059 0.007 0.000 0.896 159 L HN 0.161 nan 8.230 nan 0.000 0.433 160 L N -2.272 119.012 121.223 0.102 0.000 2.005 160 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 160 L C 2.364 179.310 176.870 0.127 0.000 1.072 160 L CA 1.708 56.595 54.840 0.079 0.000 0.744 160 L CB -0.655 41.419 42.059 0.026 0.000 0.895 160 L HN 0.350 nan 8.230 nan 0.000 0.433 161 W N 0.241 121.638 121.300 0.162 0.000 2.467 161 W HA -0.133 4.527 4.660 -0.000 0.000 0.275 161 W C 2.327 178.892 176.519 0.077 0.000 1.239 161 W CA 0.280 57.639 57.345 0.024 0.000 1.266 161 W CB 0.055 29.498 29.460 -0.027 0.000 1.112 161 W HN 0.090 nan 8.180 nan 0.000 0.576 162 E N -1.233 119.175 120.200 0.347 0.000 2.472 162 E HA -0.207 4.143 4.350 -0.000 0.000 0.200 162 E C 1.345 178.097 176.600 0.252 0.000 1.046 162 E CA 0.865 57.428 56.400 0.270 0.000 0.871 162 E CB -0.218 29.603 29.700 0.202 0.000 0.806 162 E HN 0.399 nan 8.360 nan 0.000 0.533 163 Y N -1.242 119.114 120.300 0.093 0.000 2.479 163 Y HA 0.049 4.599 4.550 -0.000 0.000 0.283 163 Y C 1.682 177.610 175.900 0.046 0.000 1.109 163 Y CA 0.422 58.553 58.100 0.051 0.000 1.239 163 Y CB 0.186 38.649 38.460 0.005 0.000 1.108 163 Y HN -0.129 nan 8.280 nan 0.000 0.548 164 V N -0.027 119.907 119.914 0.034 0.000 2.283 164 V HA -0.288 3.832 4.120 -0.000 0.000 0.243 164 V C 1.761 177.838 176.094 -0.028 0.000 1.039 164 V CA 2.432 64.686 62.300 -0.077 0.000 1.016 164 V CB -0.853 30.869 31.823 -0.169 0.000 0.650 164 V HN 0.419 nan 8.190 nan 0.000 0.449 165 H N 0.521 119.710 119.070 0.198 0.000 2.543 165 H HA -0.077 4.479 4.556 -0.000 0.000 0.286 165 H C 2.245 177.601 175.328 0.046 0.000 1.037 165 H CA 1.069 57.196 56.048 0.131 0.000 1.250 165 H CB 0.017 29.858 29.762 0.133 0.000 1.373 165 H HN 0.572 nan 8.280 nan 0.000 0.580 166 S N -0.917 114.836 115.700 0.087 0.000 2.603 166 S HA 0.104 4.574 4.470 -0.000 0.000 0.220 166 S C 2.055 176.625 174.600 -0.050 0.000 0.967 166 S CA 0.373 58.579 58.200 0.009 0.000 0.920 166 S CB 0.104 63.288 63.200 -0.027 0.000 0.773 166 S HN 0.641 nan 8.310 nan 0.000 0.529 167 G N 1.506 110.270 108.800 -0.060 0.000 2.267 167 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.257 167 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.257 167 G C 0.796 175.627 174.900 -0.116 0.000 0.998 167 G CA 0.518 45.583 45.100 -0.057 0.000 0.620 167 G HN 0.476 nan 8.290 nan 0.000 0.529 168 E N 1.137 121.205 120.200 -0.219 0.000 2.147 168 E HA -0.156 4.194 4.350 -0.000 0.000 0.199 168 E C -0.105 176.381 176.600 -0.191 0.000 1.005 168 E CA 1.965 58.216 56.400 -0.248 0.000 0.810 168 E CB -0.489 28.956 29.700 -0.424 0.000 0.736 168 E HN 0.523 nan 8.360 nan 0.000 0.460 169 P HA -0.093 nan 4.420 nan 0.000 0.223 169 P C 1.263 178.553 177.300 -0.017 0.000 1.151 169 P CA 0.895 63.969 63.100 -0.044 0.000 0.787 169 P CB -0.021 31.669 31.700 -0.017 0.000 0.788 170 M N 0.184 119.765 119.600 -0.032 0.000 2.213 170 M HA -0.105 4.375 4.480 -0.000 0.000 0.263 170 M C 0.835 177.132 176.300 -0.006 0.000 1.062 170 M CA 1.581 56.875 55.300 -0.010 0.000 1.105 170 M CB -1.413 31.183 32.600 -0.006 0.000 1.385 170 M HN 0.067 nan 8.290 nan 0.000 0.417 171 D N -0.597 119.795 120.400 -0.013 0.000 2.463 171 D HA 0.142 4.782 4.640 -0.000 0.000 0.224 171 D C -0.263 176.025 176.300 -0.019 0.000 1.174 171 D CA -0.014 53.979 54.000 -0.011 0.000 0.829 171 D CB -0.016 40.778 40.800 -0.010 0.000 0.993 171 D HN 0.166 nan 8.370 nan 0.000 0.497 172 K N 0.288 120.673 120.400 -0.024 0.000 2.324 172 K HA 0.661 4.981 4.320 -0.000 0.000 0.253 172 K C -0.619 175.951 176.600 -0.050 0.000 0.932 172 K CA -1.038 55.216 56.287 -0.055 0.000 0.799 172 K CB 2.547 34.998 32.500 -0.082 0.000 1.154 172 K HN 0.041 nan 8.250 nan 0.000 0.425 173 A N 1.227 124.006 122.820 -0.068 0.000 2.524 173 A HA 0.389 4.709 4.320 -0.000 0.000 0.250 173 A C 1.223 178.783 177.584 -0.041 0.000 1.078 173 A CA 1.050 53.065 52.037 -0.037 0.000 0.761 173 A CB -0.858 18.131 19.000 -0.019 0.000 1.012 173 A HN 0.991 nan 8.150 nan 0.000 0.500 174 G N 1.483 110.293 108.800 0.017 0.000 2.168 174 G HA2 0.118 4.078 3.960 -0.000 0.000 0.263 174 G HA3 0.118 4.078 3.960 -0.000 0.000 0.263 174 G C 1.633 176.637 174.900 0.173 0.000 0.977 174 G CA 0.964 46.105 45.100 0.069 0.000 0.659 174 G HN 2.829 nan 8.290 nan 0.000 0.533 175 G N -1.598 107.273 108.800 0.118 0.000 2.221 175 G HA2 0.105 4.065 3.960 -0.000 0.000 0.265 175 G HA3 0.105 4.065 3.960 -0.000 0.000 0.265 175 G C 0.147 175.258 174.900 0.352 0.000 1.041 175 G CA 1.335 46.530 45.100 0.159 0.000 0.807 175 G HN 2.502 nan 8.290 nan 0.000 0.502 176 Y N -2.396 118.032 120.300 0.212 0.000 2.571 176 Y HA 0.744 5.294 4.550 -0.000 0.000 0.341 176 Y C 0.197 176.244 175.900 0.244 0.000 1.076 176 Y CA -1.155 57.147 58.100 0.337 0.000 1.029 176 Y CB 0.918 39.558 38.460 0.300 0.000 1.308 176 Y HN 0.595 nan 8.280 nan 0.000 0.461 177 G N 2.146 111.102 108.800 0.260 0.000 2.511 177 G HA2 0.424 4.384 3.960 -0.000 0.000 0.318 177 G HA3 0.424 4.384 3.960 -0.000 0.000 0.318 177 G C -0.043 175.017 174.900 0.267 0.000 1.210 177 G CA -0.977 44.171 45.100 0.080 0.000 0.969 177 G HN 0.721 nan 8.290 nan 0.000 0.484 178 I N -0.350 120.325 120.570 0.174 0.000 2.479 178 I HA -0.114 4.056 4.170 -0.000 0.000 0.258 178 I C 1.487 177.724 176.117 0.200 0.000 1.165 178 I CA 1.357 62.792 61.300 0.226 0.000 1.422 178 I CB -0.629 37.451 38.000 0.134 0.000 1.087 178 I HN 0.447 nan 8.210 nan 0.000 0.441 184 M N 0.812 120.355 119.600 -0.096 0.000 2.453 184 M HA 0.335 4.815 4.480 -0.000 0.000 0.239 184 M C 1.891 178.056 176.300 -0.225 0.000 1.151 184 M CA 0.037 55.264 55.300 -0.122 0.000 0.989 184 M CB 0.158 32.704 32.600 -0.090 0.000 1.548 184 M HN 0.189 nan 8.290 nan 0.000 0.479 185 L N -0.169 120.836 121.223 -0.364 0.000 2.056 185 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 185 L C 0.871 177.382 176.870 -0.599 0.000 1.078 185 L CA 0.926 55.353 54.840 -0.687 0.000 0.749 185 L CB -0.302 41.097 42.059 -1.101 0.000 0.901 185 L HN 0.068 nan 8.230 nan 0.000 0.433 186 V N 0.518 120.268 119.914 -0.272 0.000 2.488 186 V HA -0.014 4.106 4.120 -0.000 0.000 0.277 186 V C 1.213 177.310 176.094 0.005 0.000 1.046 186 V CA 0.156 62.453 62.300 -0.006 0.000 0.986 186 V CB 1.562 33.450 31.823 0.108 0.000 0.989 186 V HN 0.293 nan 8.190 nan 0.000 0.475 187 E N 3.195 123.425 120.200 0.050 0.000 2.127 187 E HA 0.047 4.397 4.350 -0.000 0.000 0.191 187 E C 0.590 177.197 176.600 0.011 0.000 0.964 187 E CA 0.814 57.227 56.400 0.021 0.000 0.832 187 E CB 0.569 30.288 29.700 0.032 0.000 0.790 187 E HN 0.828 nan 8.360 nan 0.000 0.465 188 S N -0.322 115.388 115.700 0.017 0.000 2.570 188 S HA 0.512 4.982 4.470 -0.000 0.000 0.270 188 S C -0.669 173.902 174.600 -0.047 0.000 1.149 188 S CA -0.670 57.505 58.200 -0.041 0.000 0.837 188 S CB 1.789 64.952 63.200 -0.061 0.000 1.124 188 S HN 0.190 nan 8.310 nan 0.000 0.465 189 V N -0.512 119.332 119.914 -0.117 0.000 2.815 189 V HA 0.817 4.937 4.120 -0.000 0.000 0.314 189 V C -1.466 174.448 176.094 -0.300 0.000 1.064 189 V CA -0.623 61.619 62.300 -0.096 0.000 0.952 189 V CB 1.421 33.270 31.823 0.044 0.000 1.020 189 V HN 1.078 nan 8.190 nan 0.000 0.439 190 H N 2.887 121.948 119.070 -0.015 0.000 2.953 190 H HA 0.800 5.356 4.556 0.000 0.000 0.290 190 H C 0.397 175.711 175.328 -0.024 0.000 1.113 190 H CA 0.630 56.666 56.048 -0.019 0.000 1.454 190 H CB 1.215 30.958 29.762 -0.033 0.000 1.525 190 H HN 1.498 nan 8.280 nan 0.000 0.505 191 G N 1.900 110.744 108.800 0.074 0.000 2.315 191 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.296 191 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.296 191 G C -1.427 173.506 174.900 0.055 0.000 1.289 191 G CA -1.125 44.001 45.100 0.043 0.000 0.996 191 G HN 0.519 nan 8.290 nan 0.000 0.487 192 D N -0.367 120.062 120.400 0.049 0.000 2.434 192 D HA 0.328 4.968 4.640 -0.000 0.000 0.252 192 D C 1.221 177.589 176.300 0.113 0.000 1.185 192 D CA -0.102 53.947 54.000 0.082 0.000 0.886 192 D CB 0.482 41.319 40.800 0.061 0.000 1.148 192 D HN 0.387 nan 8.370 nan 0.000 0.483 193 F N 4.202 124.163 119.950 0.019 0.000 2.113 193 F HA -0.067 4.460 4.527 -0.000 0.000 0.297 193 F C 1.681 177.511 175.800 0.049 0.000 1.103 193 F CA 1.186 59.204 58.000 0.029 0.000 1.248 193 F CB -0.144 38.871 39.000 0.024 0.000 0.999 193 F HN 0.451 nan 8.300 nan 0.000 0.475 194 L N 0.394 121.587 121.223 -0.050 0.000 2.131 194 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 194 L C 2.237 179.038 176.870 -0.115 0.000 1.092 194 L CA 1.506 56.269 54.840 -0.128 0.000 0.759 194 L CB -0.957 41.156 42.059 0.089 0.000 0.903 194 L HN 0.277 nan 8.230 nan 0.000 0.435 195 N N 0.241 118.905 118.700 -0.059 0.000 2.091 195 N HA -0.196 4.544 4.740 -0.000 0.000 0.193 195 N C 1.631 177.096 175.510 -0.075 0.000 1.021 195 N CA 1.709 54.729 53.050 -0.051 0.000 0.862 195 N CB -0.169 38.309 38.487 -0.015 0.000 1.018 195 N HN 0.073 nan 8.380 nan 0.000 0.429 196 V N -0.325 119.515 119.914 -0.124 0.000 2.427 196 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 196 V C 2.204 178.200 176.094 -0.162 0.000 1.051 196 V CA 1.306 63.543 62.300 -0.105 0.000 1.048 196 V CB -0.449 31.326 31.823 -0.079 0.000 0.666 196 V HN 0.209 nan 8.190 nan 0.000 0.456 197 V N 0.433 120.187 119.914 -0.266 0.000 2.913 197 V HA 0.136 4.256 4.120 -0.000 0.000 0.260 197 V C 1.846 177.882 176.094 -0.098 0.000 1.098 197 V CA 1.751 63.923 62.300 -0.213 0.000 1.121 197 V CB -0.500 31.152 31.823 -0.285 0.000 0.714 197 V HN 0.753 nan 8.190 nan 0.000 0.487 198 G N -1.300 107.466 108.800 -0.055 0.000 2.273 198 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.162 198 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.162 198 G C -0.296 174.675 174.900 0.119 0.000 1.006 198 G CA -0.068 45.037 45.100 0.009 0.000 0.704 198 G HN 0.332 nan 8.290 nan 0.000 0.487 199 F N 2.071 121.970 119.950 -0.085 0.000 2.630 199 F HA 0.582 5.109 4.527 0.000 0.000 0.325 199 F C -2.552 173.240 175.800 -0.014 0.000 1.184 199 F CA -2.021 55.934 58.000 -0.075 0.000 1.011 199 F CB 2.783 41.702 39.000 -0.135 0.000 1.268 199 F HN -0.111 nan 8.300 nan 0.000 0.480 200 P HA 0.116 nan 4.420 nan 0.000 0.247 200 P C 0.616 177.854 177.300 -0.102 0.000 1.756 200 P CA -0.032 62.961 63.100 -0.178 0.000 1.117 200 P CB 0.834 32.503 31.700 -0.051 0.000 1.869 201 L N 3.798 125.097 121.223 0.127 0.000 2.017 201 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 201 L C 2.142 179.194 176.870 0.304 0.000 1.073 201 L CA 1.936 56.974 54.840 0.330 0.000 0.745 201 L CB -1.085 41.155 42.059 0.302 0.000 0.894 201 L HN 0.220 nan 8.230 nan 0.000 0.432 202 N N -1.015 117.805 118.700 0.200 0.000 2.069 202 N HA -0.314 4.426 4.740 -0.000 0.000 0.191 202 N C 2.101 177.696 175.510 0.142 0.000 1.031 202 N CA 2.076 55.215 53.050 0.149 0.000 0.852 202 N CB -0.276 38.268 38.487 0.095 0.000 1.018 202 N HN 0.709 nan 8.380 nan 0.000 0.423 203 H N -1.282 117.793 119.070 0.009 0.000 2.389 203 H HA -0.129 4.427 4.556 -0.000 0.000 0.299 203 H C 2.057 177.207 175.328 -0.296 0.000 1.081 203 H CA 1.156 57.116 56.048 -0.145 0.000 1.345 203 H CB -0.135 29.581 29.762 -0.078 0.000 1.393 203 H HN 0.221 nan 8.280 nan 0.000 0.520 204 F N 0.965 120.884 119.950 -0.051 0.000 2.091 204 F HA -0.314 4.213 4.527 -0.000 0.000 0.299 204 F C 2.384 178.204 175.800 0.033 0.000 1.103 204 F CA 1.763 59.786 58.000 0.038 0.000 1.228 204 F CB -0.817 38.370 39.000 0.312 0.000 0.984 204 F HN 0.262 nan 8.300 nan 0.000 0.477 205 C N 0.800 120.180 119.300 0.132 0.000 2.440 205 C HA -0.137 4.323 4.460 -0.000 0.000 0.278 205 C C 2.648 177.611 174.990 -0.046 0.000 1.295 205 C CA 1.124 60.164 59.018 0.036 0.000 1.738 205 C CB -1.168 26.662 27.740 0.150 0.000 1.987 205 C HN 0.453 nan 8.230 nan 0.000 0.492 206 K N 0.341 120.713 120.400 -0.048 0.000 2.063 206 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 206 K C 2.305 178.830 176.600 -0.125 0.000 1.048 206 K CA 1.204 57.450 56.287 -0.069 0.000 0.928 206 K CB -0.199 32.256 32.500 -0.074 0.000 0.713 206 K HN 0.516 nan 8.250 nan 0.000 0.442 207 Q N 0.701 120.342 119.800 -0.265 0.000 2.124 207 Q HA -0.102 4.237 4.340 -0.000 0.000 0.202 207 Q C 2.268 178.147 176.000 -0.201 0.000 0.977 207 Q CA 1.198 56.812 55.803 -0.315 0.000 0.850 207 Q CB -0.202 28.192 28.738 -0.574 0.000 0.901 207 Q HN 0.385 nan 8.270 nan 0.000 0.429 208 L N -0.186 120.906 121.223 -0.217 0.000 2.017 208 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 208 L C 2.486 179.452 176.870 0.161 0.000 1.073 208 L CA 0.830 55.659 54.840 -0.018 0.000 0.745 208 L CB -0.654 41.379 42.059 -0.043 0.000 0.894 208 L HN 0.027 nan 8.230 nan 0.000 0.432 209 V N 0.256 120.259 119.914 0.148 0.000 2.287 209 V HA -0.351 3.769 4.120 -0.000 0.000 0.248 209 V C 2.591 178.811 176.094 0.210 0.000 1.053 209 V CA 2.138 64.617 62.300 0.298 0.000 1.027 209 V CB -0.616 31.307 31.823 0.166 0.000 0.646 209 V HN 0.476 nan 8.190 nan 0.000 0.447 210 K N -0.200 120.228 120.400 0.048 0.000 2.074 210 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 210 K C 2.038 178.590 176.600 -0.081 0.000 1.048 210 K CA 1.781 58.059 56.287 -0.015 0.000 0.926 210 K CB -0.201 32.264 32.500 -0.059 0.000 0.713 210 K HN 0.427 nan 8.250 nan 0.000 0.444 211 L N -0.626 120.498 121.223 -0.166 0.000 2.270 211 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 211 L C 1.499 178.029 176.870 -0.566 0.000 1.104 211 L CA 0.623 55.227 54.840 -0.393 0.000 0.804 211 L CB -0.030 41.711 42.059 -0.531 0.000 0.937 211 L HN 0.189 nan 8.230 nan 0.000 0.450 212 Y N -2.225 117.898 120.300 -0.295 0.000 2.458 212 Y HA 0.167 4.718 4.550 0.000 0.000 0.254 212 Y C 0.035 175.412 175.900 -0.872 0.000 1.120 212 Y CA -0.416 57.314 58.100 -0.617 0.000 1.282 212 Y CB 0.293 38.286 38.460 -0.779 0.000 1.109 212 Y HN -0.037 nan 8.280 nan 0.000 0.526 213 Y N 0.000 120.339 120.300 0.065 0.000 2.660 213 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 213 Y CA 0.000 58.120 58.100 0.033 0.000 1.940 213 Y CB 0.000 38.482 38.460 0.036 0.000 1.050 213 Y HN 0.000 nan 8.280 nan 0.000 0.758