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 1vf5_1_P DATA FIRST_RESID 1 DATA SEQUENCE YPFWAQQTYP PTPREPTGRI VCANCHLAAK PAEVEVPQSV LPDTVFKAVV DATA SEQUENCE KIPYDTKLQQ VAADGSKVGL NVGAVLMLPE GFKIAPEERI PEELKKEVGD DATA SEQUENCE VYFQPYKEGQ DNVLLVGPLP GEQYQEIVFP VLSPNPTTDK NIHFGKYAIH DATA SEQUENCE LGANRGRGQI YPTGEKSNNN VFTASATGTI TKIAKEEDEY GNVKYQVSIQ DATA SEQUENCE TDSGKTVVDT IPAGPELIVS EGQAVKAGEA LTNNPNVGGF GQDDTEIVLQ DATA SEQUENCE DPNRVKWMIA FICLVMLAQL MLILKKKQVE KVQAAE 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 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.342 175.900 -0.930 0.000 1.272 1 Y CA 0.000 57.397 58.100 -1.172 0.000 1.940 1 Y CB 0.000 37.161 38.460 -2.165 0.000 1.050 2 P HA -0.170 nan 4.420 nan 0.000 0.216 2 P C 1.249 178.533 177.300 -0.027 0.000 1.153 2 P CA 2.011 64.975 63.100 -0.226 0.000 0.858 2 P CB -0.006 31.656 31.700 -0.064 0.000 0.789 3 F N -2.529 117.435 119.950 0.024 0.000 2.236 3 F HA -0.142 4.385 4.527 0.000 0.000 0.302 3 F C 2.360 178.470 175.800 0.516 0.000 1.073 3 F CA 0.149 58.241 58.000 0.154 0.000 1.336 3 F CB -2.427 36.594 39.000 0.035 0.000 1.040 3 F HN 0.098 nan 8.300 nan 0.000 0.507 4 W N 0.509 121.883 121.300 0.124 0.000 2.388 4 W HA -0.041 4.619 4.660 0.000 0.000 0.294 4 W C 2.570 179.154 176.519 0.108 0.000 1.212 4 W CA 0.405 57.816 57.345 0.109 0.000 1.271 4 W CB -0.359 29.164 29.460 0.105 0.000 1.126 4 W HN 0.036 nan 8.180 nan 0.000 0.535 5 A N 0.252 123.316 122.820 0.407 0.000 1.898 5 A HA -0.272 4.048 4.320 0.000 0.000 0.216 5 A C 1.870 179.677 177.584 0.371 0.000 1.181 5 A CA 1.784 54.087 52.037 0.443 0.000 0.620 5 A CB -1.094 18.155 19.000 0.414 0.000 0.819 5 A HN 0.378 nan 8.150 nan 0.000 0.442 6 Q N -0.507 119.367 119.800 0.123 0.000 2.061 6 Q HA -0.292 4.048 4.340 0.000 0.000 0.204 6 Q C 2.148 178.091 176.000 -0.096 0.000 0.984 6 Q CA 2.162 57.768 55.803 -0.327 0.000 0.846 6 Q CB -0.157 28.411 28.738 -0.283 0.000 0.902 6 Q HN 0.821 nan 8.270 nan 0.000 0.421 7 Q N -1.106 118.722 119.800 0.046 0.000 2.187 7 Q HA -0.055 4.285 4.340 0.000 0.000 0.199 7 Q C 1.883 177.850 176.000 -0.055 0.000 0.957 7 Q CA 1.610 57.417 55.803 0.006 0.000 0.857 7 Q CB 0.288 29.042 28.738 0.027 0.000 0.929 7 Q HN 0.336 nan 8.270 nan 0.000 0.453 8 T N -0.318 114.192 114.554 -0.072 0.000 2.814 8 T HA -0.048 4.302 4.350 0.000 0.000 0.254 8 T C 0.017 174.454 174.700 -0.439 0.000 1.037 8 T CA 0.935 62.829 62.100 -0.342 0.000 1.143 8 T CB 0.005 68.541 68.868 -0.553 0.000 0.866 8 T HN 0.230 nan 8.240 nan 0.000 0.431 9 Y N 1.205 121.578 120.300 0.122 0.000 2.553 9 Y HA 0.327 4.877 4.550 0.000 0.000 0.369 9 Y C -1.842 174.200 175.900 0.235 0.000 0.964 9 Y CA -3.139 55.049 58.100 0.147 0.000 1.156 9 Y CB 0.268 38.814 38.460 0.143 0.000 1.218 9 Y HN 0.100 nan 8.280 nan 0.000 0.630 10 P HA -0.222 nan 4.420 nan 0.000 0.218 10 P C -1.341 176.131 177.300 0.287 0.000 1.154 10 P CA 2.167 65.353 63.100 0.143 0.000 0.872 10 P CB -0.756 30.974 31.700 0.050 0.000 0.790 11 P HA -0.048 nan 4.420 nan 0.000 0.213 11 P C 0.793 178.248 177.300 0.258 0.000 1.170 11 P CA 1.800 65.035 63.100 0.225 0.000 0.889 11 P CB -0.176 31.610 31.700 0.143 0.000 0.782 12 T N -0.879 113.796 114.554 0.200 0.000 2.909 12 T HA 0.417 4.767 4.350 0.000 0.000 0.299 12 T C -2.353 172.223 174.700 -0.207 0.000 1.073 12 T CA -2.161 59.916 62.100 -0.039 0.000 0.999 12 T CB 1.975 70.807 68.868 -0.060 0.000 1.098 12 T HN -0.122 nan 8.240 nan 0.000 0.477 13 P HA 0.142 nan 4.420 nan 0.000 0.245 13 P C -0.226 176.875 177.300 -0.331 0.000 1.206 13 P CA 0.085 62.807 63.100 -0.630 0.000 0.781 13 P CB 0.177 31.314 31.700 -0.940 0.000 0.994 14 R N -0.779 119.554 120.500 -0.280 0.000 2.575 14 R HA 0.493 4.833 4.340 0.000 0.000 0.293 14 R C -0.465 175.726 176.300 -0.183 0.000 0.983 14 R CA -0.801 55.164 56.100 -0.225 0.000 0.887 14 R CB 1.286 31.440 30.300 -0.244 0.000 1.184 14 R HN -0.176 nan 8.270 nan 0.000 0.445 15 E N 3.124 123.223 120.200 -0.169 0.000 2.408 15 E HA 0.026 4.376 4.350 0.000 0.000 0.259 15 E C -1.596 174.950 176.600 -0.090 0.000 1.110 15 E CA -1.793 54.533 56.400 -0.123 0.000 0.929 15 E CB 0.653 30.282 29.700 -0.117 0.000 0.971 15 E HN 0.467 nan 8.360 nan 0.000 0.438 16 P HA -0.205 nan 4.420 nan 0.000 0.220 16 P C 1.293 178.569 177.300 -0.041 0.000 1.144 16 P CA 1.482 64.555 63.100 -0.045 0.000 0.800 16 P CB 0.035 31.720 31.700 -0.025 0.000 0.772 17 T N -4.693 109.836 114.554 -0.042 0.000 3.023 17 T HA 0.176 4.526 4.350 0.000 0.000 0.266 17 T C 1.629 176.309 174.700 -0.033 0.000 1.093 17 T CA 1.294 63.375 62.100 -0.031 0.000 1.129 17 T CB -0.633 68.219 68.868 -0.026 0.000 0.899 17 T HN 0.234 nan 8.240 nan 0.000 0.491 18 G N 1.720 110.487 108.800 -0.056 0.000 2.238 18 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 18 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 18 G C 0.218 175.093 174.900 -0.042 0.000 0.996 18 G CA -0.097 44.967 45.100 -0.060 0.000 0.632 18 G HN 0.985 nan 8.290 nan 0.000 0.503 19 R N 1.277 121.760 120.500 -0.028 0.000 2.438 19 R HA 0.639 4.979 4.340 0.000 0.000 0.287 19 R C 0.540 176.822 176.300 -0.029 0.000 1.077 19 R CA -0.568 55.537 56.100 0.009 0.000 1.034 19 R CB 0.704 31.008 30.300 0.008 0.000 0.993 19 R HN 0.123 nan 8.270 nan 0.000 0.459 20 I N 3.957 124.557 120.570 0.050 0.000 2.779 20 I HA -0.070 4.100 4.170 0.000 0.000 0.285 20 I C 1.809 177.801 176.117 -0.207 0.000 1.134 20 I CA -0.546 60.734 61.300 -0.033 0.000 1.398 20 I CB 1.149 39.262 38.000 0.188 0.000 1.404 20 I HN 0.811 nan 8.210 nan 0.000 0.587 21 V N 1.415 121.132 119.914 -0.329 0.000 3.383 21 V HA -0.140 3.980 4.120 0.000 0.000 0.272 21 V C 2.033 177.891 176.094 -0.393 0.000 1.181 21 V CA 0.796 62.798 62.300 -0.496 0.000 1.171 21 V CB -1.262 29.994 31.823 -0.945 0.000 0.800 21 V HN 0.859 nan 8.190 nan 0.000 0.515 22 C N 1.178 120.149 119.300 -0.548 0.000 2.432 22 C HA 0.045 4.505 4.460 0.000 0.000 0.277 22 C C 3.211 177.841 174.990 -0.599 0.000 1.249 22 C CA 1.142 59.735 59.018 -0.707 0.000 1.725 22 C CB -1.454 25.438 27.740 -1.412 0.000 2.028 22 C HN 0.725 nan 8.230 nan 0.000 0.477 23 A N 1.103 123.497 122.820 -0.710 0.000 2.204 23 A HA -0.217 4.103 4.320 0.000 0.000 0.220 23 A C 1.807 179.325 177.584 -0.110 0.000 1.165 23 A CA 1.644 53.520 52.037 -0.270 0.000 0.671 23 A CB -0.638 18.319 19.000 -0.072 0.000 0.792 23 A HN 0.770 nan 8.150 nan 0.000 0.473 24 N N -0.788 117.848 118.700 -0.107 0.000 2.270 24 N HA -0.101 4.639 4.740 0.000 0.000 0.181 24 N C 1.292 176.818 175.510 0.026 0.000 1.016 24 N CA 1.716 54.764 53.050 -0.004 0.000 0.870 24 N CB -0.154 38.380 38.487 0.079 0.000 0.979 24 N HN 0.596 nan 8.380 nan 0.000 0.431 25 C N -1.269 118.055 119.300 0.040 0.000 2.964 25 C HA 0.194 4.654 4.460 0.000 0.000 0.358 25 C C 0.801 175.804 174.990 0.022 0.000 1.289 25 C CA -0.415 58.639 59.018 0.059 0.000 1.856 25 C CB -0.316 27.508 27.740 0.140 0.000 2.488 25 C HN 0.368 nan 8.230 nan 0.000 0.604 26 H N 2.160 121.152 119.070 -0.130 0.000 2.556 26 H HA 0.226 4.782 4.556 0.000 0.000 0.240 26 H C 0.449 175.748 175.328 -0.048 0.000 1.543 26 H CA -0.181 55.807 56.048 -0.100 0.000 1.287 26 H CB 0.390 30.092 29.762 -0.101 0.000 1.529 26 H HN 0.411 nan 8.280 nan 0.000 0.553 27 L N 0.046 121.283 121.223 0.023 0.000 2.622 27 L HA 0.214 4.554 4.340 0.000 0.000 0.233 27 L C 1.268 178.156 176.870 0.030 0.000 1.156 27 L CA 0.105 54.958 54.840 0.023 0.000 0.866 27 L CB -0.301 41.751 42.059 -0.012 0.000 0.980 27 L HN 0.254 nan 8.230 nan 0.000 0.448 28 A N 0.469 123.311 122.820 0.036 0.000 2.301 28 A HA 0.831 5.151 4.320 0.000 0.000 0.312 28 A C 0.141 177.762 177.584 0.062 0.000 1.182 28 A CA -0.110 51.942 52.037 0.025 0.000 0.826 28 A CB 0.671 19.665 19.000 -0.011 0.000 1.134 28 A HN 0.260 nan 8.150 nan 0.000 0.501 29 A N 2.723 125.568 122.820 0.042 0.000 2.312 29 A HA 0.778 5.098 4.320 0.000 0.000 0.326 29 A C -0.042 177.550 177.584 0.014 0.000 1.172 29 A CA -0.533 51.528 52.037 0.040 0.000 0.821 29 A CB 0.797 19.814 19.000 0.028 0.000 1.166 29 A HN 0.739 nan 8.150 nan 0.000 0.493 30 K N 1.070 121.468 120.400 -0.003 0.000 2.522 30 K HA 0.501 4.821 4.320 0.000 0.000 0.275 30 K C -2.982 173.598 176.600 -0.033 0.000 1.006 30 K CA -1.752 54.532 56.287 -0.004 0.000 0.890 30 K CB 1.484 33.984 32.500 -0.001 0.000 1.475 30 K HN 0.390 nan 8.250 nan 0.000 0.441 31 P HA 0.169 nan 4.420 nan 0.000 0.272 31 P C -1.340 175.918 177.300 -0.070 0.000 1.243 31 P CA -0.103 62.975 63.100 -0.035 0.000 0.803 31 P CB 0.412 32.111 31.700 -0.002 0.000 0.974 32 A N -0.531 122.241 122.820 -0.079 0.000 2.580 32 A HA 0.549 4.869 4.320 0.000 0.000 0.301 32 A C -1.454 176.080 177.584 -0.084 0.000 1.054 32 A CA -0.410 51.567 52.037 -0.100 0.000 0.751 32 A CB 0.797 19.681 19.000 -0.193 0.000 1.275 32 A HN 0.519 nan 8.150 nan 0.000 0.403 33 E N 0.676 120.837 120.200 -0.066 0.000 2.390 33 E HA 0.701 5.051 4.350 0.000 0.000 0.277 33 E C -1.804 174.754 176.600 -0.069 0.000 0.939 33 E CA -0.695 55.668 56.400 -0.063 0.000 0.769 33 E CB 2.454 32.130 29.700 -0.040 0.000 1.251 33 E HN 0.777 nan 8.360 nan 0.000 0.450 34 V N 2.063 121.927 119.914 -0.083 0.000 2.531 34 V HA 0.436 4.556 4.120 0.000 0.000 0.301 34 V C -0.861 175.186 176.094 -0.079 0.000 1.034 34 V CA -0.822 61.416 62.300 -0.104 0.000 0.865 34 V CB 1.556 33.294 31.823 -0.141 0.000 0.995 34 V HN 0.681 nan 8.190 nan 0.000 0.424 35 E N 3.159 123.325 120.200 -0.057 0.000 2.149 35 E HA 0.633 4.983 4.350 0.000 0.000 0.255 35 E C -0.844 175.746 176.600 -0.017 0.000 0.888 35 E CA -0.297 56.084 56.400 -0.032 0.000 0.742 35 E CB 1.673 31.370 29.700 -0.006 0.000 1.164 35 E HN 0.771 nan 8.360 nan 0.000 0.422 36 V N 1.970 121.859 119.914 -0.041 0.000 2.876 36 V HA 0.774 4.894 4.120 0.000 0.000 0.312 36 V C -2.427 173.612 176.094 -0.092 0.000 1.085 36 V CA -2.323 59.952 62.300 -0.040 0.000 0.945 36 V CB 1.620 33.404 31.823 -0.064 0.000 1.017 36 V HN 0.525 nan 8.190 nan 0.000 0.428 37 P HA 0.034 nan 4.420 nan 0.000 0.266 37 P C 0.656 177.871 177.300 -0.141 0.000 1.195 37 P CA 0.159 63.180 63.100 -0.132 0.000 0.768 37 P CB 0.947 32.549 31.700 -0.163 0.000 0.838 38 Q N 1.988 121.735 119.800 -0.089 0.000 2.118 38 Q HA -0.168 4.172 4.340 0.000 0.000 0.211 38 Q C 0.167 176.123 176.000 -0.074 0.000 0.998 38 Q CA 1.966 57.726 55.803 -0.071 0.000 0.872 38 Q CB -0.052 28.658 28.738 -0.046 0.000 0.925 38 Q HN 0.711 nan 8.270 nan 0.000 0.414 39 S N -1.460 114.191 115.700 -0.082 0.000 2.550 39 S HA 0.619 5.089 4.470 0.000 0.000 0.270 39 S C -0.652 173.892 174.600 -0.093 0.000 1.145 39 S CA -0.491 57.673 58.200 -0.060 0.000 0.852 39 S CB 2.069 65.266 63.200 -0.005 0.000 1.119 39 S HN 0.275 nan 8.310 nan 0.000 0.465 40 V N -0.280 119.591 119.914 -0.072 0.000 2.876 40 V HA 0.694 4.814 4.120 0.000 0.000 0.312 40 V C -0.492 175.641 176.094 0.064 0.000 1.085 40 V CA -1.206 61.060 62.300 -0.058 0.000 0.945 40 V CB 1.281 32.977 31.823 -0.211 0.000 1.017 40 V HN 0.885 nan 8.190 nan 0.000 0.428 41 L N 3.281 124.554 121.223 0.082 0.000 2.472 41 L HA 0.459 4.799 4.340 0.000 0.000 0.260 41 L C -1.921 175.023 176.870 0.123 0.000 1.209 41 L CA -1.348 53.560 54.840 0.113 0.000 0.817 41 L CB -0.096 42.018 42.059 0.091 0.000 1.106 41 L HN 0.585 nan 8.230 nan 0.000 0.479 42 P HA 0.029 nan 4.420 nan 0.000 0.275 42 P C -0.329 176.983 177.300 0.020 0.000 1.228 42 P CA -0.087 63.042 63.100 0.047 0.000 0.786 42 P CB 0.534 32.269 31.700 0.057 0.000 0.927 43 D N -0.278 120.097 120.400 -0.041 0.000 2.705 43 D HA -0.121 4.519 4.640 0.000 0.000 0.240 43 D C -1.096 175.218 176.300 0.023 0.000 1.137 43 D CA 1.162 55.143 54.000 -0.031 0.000 0.677 43 D CB -1.473 39.311 40.800 -0.026 0.000 1.049 43 D HN 0.290 nan 8.370 nan 0.000 0.427 44 T N 0.019 114.618 114.554 0.075 0.000 2.861 44 T HA 0.534 4.884 4.350 0.000 0.000 0.287 44 T C -0.162 174.636 174.700 0.162 0.000 1.003 44 T CA -0.620 61.560 62.100 0.133 0.000 0.977 44 T CB 2.039 71.016 68.868 0.182 0.000 0.996 44 T HN -0.019 nan 8.240 nan 0.000 0.448 45 V N 5.508 125.474 119.914 0.086 0.000 2.461 45 V HA 0.621 4.741 4.120 0.000 0.000 0.275 45 V C -0.387 175.758 176.094 0.086 0.000 1.047 45 V CA -0.082 62.211 62.300 -0.012 0.000 0.955 45 V CB -0.286 31.529 31.823 -0.015 0.000 0.988 45 V HN 0.798 nan 8.190 nan 0.000 0.471 46 F N 2.788 122.782 119.950 0.075 0.000 2.726 46 F HA 0.723 5.250 4.527 0.000 0.000 0.324 46 F C -0.576 175.273 175.800 0.082 0.000 1.140 46 F CA -1.732 56.312 58.000 0.074 0.000 0.964 46 F CB 1.623 40.670 39.000 0.078 0.000 1.399 46 F HN 0.302 nan 8.300 nan 0.000 0.491 47 K N 0.813 121.457 120.400 0.407 0.000 2.098 47 K HA 0.813 5.133 4.320 0.000 0.000 0.261 47 K C -1.383 175.421 176.600 0.340 0.000 0.987 47 K CA -0.718 55.730 56.287 0.267 0.000 0.916 47 K CB 1.424 34.036 32.500 0.185 0.000 1.039 47 K HN 1.033 nan 8.250 nan 0.000 0.455 48 A N 3.498 126.438 122.820 0.201 0.000 2.768 48 A HA 0.315 4.635 4.320 0.000 0.000 0.299 48 A C -1.362 176.261 177.584 0.065 0.000 1.171 48 A CA -0.708 51.389 52.037 0.100 0.000 0.759 48 A CB 0.764 19.760 19.000 -0.006 0.000 1.267 48 A HN 0.391 nan 8.150 nan 0.000 0.421 49 V N 2.258 122.211 119.914 0.065 0.000 2.406 49 V HA 0.268 4.388 4.120 0.000 0.000 0.272 49 V C 0.164 176.277 176.094 0.032 0.000 1.043 49 V CA -0.363 61.995 62.300 0.096 0.000 0.915 49 V CB 1.461 33.333 31.823 0.082 0.000 0.988 49 V HN 0.530 nan 8.190 nan 0.000 0.466 50 V N 6.046 126.015 119.914 0.092 0.000 2.270 50 V HA 0.274 4.394 4.120 0.000 0.000 0.263 50 V C 0.249 176.401 176.094 0.096 0.000 1.066 50 V CA -0.826 61.502 62.300 0.046 0.000 0.857 50 V CB 0.729 32.594 31.823 0.070 0.000 1.099 50 V HN 0.812 nan 8.190 nan 0.000 0.476 51 K N 4.742 125.171 120.400 0.048 0.000 2.368 51 K HA 0.495 4.815 4.320 0.000 0.000 0.282 51 K C -0.312 176.316 176.600 0.046 0.000 1.035 51 K CA 0.349 56.668 56.287 0.054 0.000 0.973 51 K CB 0.671 33.188 32.500 0.029 0.000 0.957 51 K HN 0.541 nan 8.250 nan 0.000 0.474 52 I N 5.490 126.103 120.570 0.073 0.000 2.782 52 I HA 0.191 4.361 4.170 0.000 0.000 0.279 52 I C -2.184 173.989 176.117 0.094 0.000 1.247 52 I CA -1.986 59.354 61.300 0.067 0.000 1.062 52 I CB 1.167 39.216 38.000 0.082 0.000 1.421 52 I HN 0.439 nan 8.210 nan 0.000 0.558 53 P HA 0.154 nan 4.420 nan 0.000 0.274 53 P C -1.173 176.249 177.300 0.203 0.000 1.237 53 P CA 0.045 63.208 63.100 0.106 0.000 0.793 53 P CB 1.482 33.219 31.700 0.062 0.000 0.977 54 Y N 0.447 120.757 120.300 0.017 0.000 2.167 54 Y HA 0.052 4.602 4.550 0.000 0.000 0.318 54 Y C -1.539 174.371 175.900 0.017 0.000 1.394 54 Y CA -1.082 57.027 58.100 0.016 0.000 1.505 54 Y CB -0.284 38.188 38.460 0.020 0.000 1.264 54 Y HN 0.468 nan 8.280 nan 0.000 0.415 55 D N 3.457 123.438 120.400 -0.699 0.000 2.426 55 D HA 0.144 4.784 4.640 0.000 0.000 0.261 55 D C 1.348 177.343 176.300 -0.507 0.000 1.245 55 D CA 0.773 54.477 54.000 -0.493 0.000 0.917 55 D CB 1.313 41.890 40.800 -0.371 0.000 1.123 55 D HN 0.712 nan 8.370 nan 0.000 0.508 56 T N 1.079 115.527 114.554 -0.176 0.000 2.731 56 T HA -0.431 3.919 4.350 0.000 0.000 0.263 56 T C 0.935 175.629 174.700 -0.009 0.000 1.033 56 T CA 1.788 63.871 62.100 -0.028 0.000 1.160 56 T CB -0.958 67.908 68.868 -0.004 0.000 0.849 56 T HN 0.780 nan 8.240 nan 0.000 0.469 57 K N 2.131 122.484 120.400 -0.078 0.000 2.402 57 K HA 0.322 4.642 4.320 0.000 0.000 0.265 57 K C -0.347 176.281 176.600 0.046 0.000 0.978 57 K CA -0.640 55.632 56.287 -0.026 0.000 0.913 57 K CB -0.060 32.407 32.500 -0.055 0.000 0.954 57 K HN 0.266 nan 8.250 nan 0.000 0.511 58 L N -0.909 120.363 121.223 0.081 0.000 0.607 58 L HA -0.176 4.164 4.340 0.000 0.000 0.357 58 L C -0.919 176.037 176.870 0.143 0.000 1.004 58 L CA 0.928 55.850 54.840 0.136 0.000 1.222 58 L CB -0.742 41.464 42.059 0.244 0.000 0.163 58 L HN 0.841 nan 8.230 nan 0.000 0.130 59 Q N 1.856 121.711 119.800 0.091 0.000 2.348 59 Q HA 0.718 5.058 4.340 0.000 0.000 0.271 59 Q C -0.770 175.254 176.000 0.040 0.000 1.067 59 Q CA -1.020 54.822 55.803 0.064 0.000 0.839 59 Q CB 2.547 31.313 28.738 0.047 0.000 1.354 59 Q HN 0.612 nan 8.270 nan 0.000 0.447 60 Q N -0.775 119.038 119.800 0.022 0.000 2.248 60 Q HA 0.593 4.933 4.340 0.000 0.000 0.263 60 Q C -0.393 175.613 176.000 0.009 0.000 1.007 60 Q CA -1.044 54.759 55.803 0.001 0.000 0.877 60 Q CB 1.383 30.106 28.738 -0.025 0.000 1.315 60 Q HN 0.444 nan 8.270 nan 0.000 0.454 61 V N -0.356 119.563 119.914 0.008 0.000 2.470 61 V HA 0.601 4.721 4.120 0.000 0.000 0.276 61 V C 0.373 176.483 176.094 0.027 0.000 1.040 61 V CA -0.124 62.186 62.300 0.015 0.000 1.008 61 V CB -0.323 31.510 31.823 0.016 0.000 0.990 61 V HN 0.905 nan 8.190 nan 0.000 0.477 62 A N 4.789 127.629 122.820 0.034 0.000 2.260 62 A HA 0.790 5.110 4.320 0.000 0.000 0.278 62 A C 1.844 179.471 177.584 0.072 0.000 1.269 62 A CA 0.143 52.210 52.037 0.050 0.000 0.824 62 A CB -0.198 18.833 19.000 0.052 0.000 1.238 62 A HN 1.702 nan 8.150 nan 0.000 0.507 63 A N -0.369 122.509 122.820 0.097 0.000 1.917 63 A HA -0.220 4.100 4.320 0.000 0.000 0.219 63 A C 1.452 179.090 177.584 0.089 0.000 1.182 63 A CA 2.512 54.621 52.037 0.119 0.000 0.633 63 A CB -1.180 17.902 19.000 0.136 0.000 0.819 63 A HN 0.926 nan 8.150 nan 0.000 0.448 64 D N -2.789 117.655 120.400 0.073 0.000 2.312 64 D HA 0.276 4.916 4.640 0.000 0.000 0.211 64 D C 1.256 177.584 176.300 0.047 0.000 0.964 64 D CA 1.219 55.258 54.000 0.065 0.000 0.877 64 D CB -0.377 40.460 40.800 0.062 0.000 0.924 64 D HN 0.875 nan 8.370 nan 0.000 0.515 65 G N -0.799 108.019 108.800 0.030 0.000 2.176 65 G HA2 -0.265 3.695 3.960 0.000 0.000 0.232 65 G HA3 -0.265 3.695 3.960 0.000 0.000 0.232 65 G C 0.344 175.235 174.900 -0.014 0.000 0.986 65 G CA 0.199 45.292 45.100 -0.010 0.000 0.643 65 G HN 0.587 nan 8.290 nan 0.000 0.522 66 S N 0.460 116.167 115.700 0.011 0.000 2.586 66 S HA 0.539 5.009 4.470 0.000 0.000 0.274 66 S C 0.672 175.282 174.600 0.017 0.000 1.281 66 S CA -0.449 57.759 58.200 0.013 0.000 1.035 66 S CB 0.558 63.773 63.200 0.026 0.000 0.962 66 S HN 0.300 nan 8.310 nan 0.000 0.512 67 K N 2.642 123.051 120.400 0.016 0.000 2.416 67 K HA 0.251 4.571 4.320 0.000 0.000 0.283 67 K C 0.097 176.714 176.600 0.028 0.000 1.037 67 K CA -0.145 56.155 56.287 0.021 0.000 0.995 67 K CB 0.511 33.024 32.500 0.021 0.000 0.938 67 K HN 0.506 nan 8.250 nan 0.000 0.475 68 V N -0.622 119.310 119.914 0.031 0.000 3.156 68 V HA 0.738 4.858 4.120 0.000 0.000 0.310 68 V C 0.262 176.381 176.094 0.043 0.000 1.234 68 V CA -0.957 61.365 62.300 0.036 0.000 1.065 68 V CB 1.313 33.158 31.823 0.036 0.000 1.088 68 V HN 0.752 nan 8.190 nan 0.000 0.451 69 G N -0.051 108.777 108.800 0.047 0.000 2.621 69 G HA2 0.574 4.534 3.960 0.000 0.000 0.271 69 G HA3 0.574 4.534 3.960 0.000 0.000 0.271 69 G C -0.363 174.568 174.900 0.052 0.000 1.236 69 G CA -0.454 44.681 45.100 0.059 0.000 0.958 69 G HN 1.509 nan 8.290 nan 0.000 0.512 70 L N -1.522 119.744 121.223 0.072 0.000 2.322 70 L HA 0.665 5.005 4.340 0.000 0.000 0.279 70 L C -0.563 176.339 176.870 0.054 0.000 1.036 70 L CA -1.109 53.764 54.840 0.054 0.000 0.807 70 L CB 1.568 43.685 42.059 0.097 0.000 1.226 70 L HN 0.210 nan 8.230 nan 0.000 0.433 71 N N 2.008 120.722 118.700 0.023 0.000 2.258 71 N HA 0.536 5.276 4.740 0.000 0.000 0.299 71 N C -0.894 174.622 175.510 0.010 0.000 1.047 71 N CA -0.348 52.716 53.050 0.023 0.000 0.814 71 N CB 3.022 41.513 38.487 0.006 0.000 1.413 71 N HN 0.687 nan 8.380 nan 0.000 0.478 72 V N -0.906 119.028 119.914 0.034 0.000 2.834 72 V HA 1.049 5.169 4.120 0.000 0.000 0.313 72 V C 0.489 176.593 176.094 0.016 0.000 1.060 72 V CA -0.369 61.954 62.300 0.039 0.000 0.989 72 V CB 1.326 33.207 31.823 0.097 0.000 1.041 72 V HN 0.665 nan 8.190 nan 0.000 0.459 73 G N 0.523 109.333 108.800 0.017 0.000 2.727 73 G HA2 1.031 4.991 3.960 0.000 0.000 0.289 73 G HA3 1.031 4.991 3.960 0.000 0.000 0.289 73 G C -0.842 174.099 174.900 0.070 0.000 1.418 73 G CA -0.235 44.872 45.100 0.012 0.000 0.818 73 G HN 1.966 nan 8.290 nan 0.000 0.486 74 A N -2.102 120.778 122.820 0.100 0.000 2.410 74 A HA 0.844 5.164 4.320 0.000 0.000 0.300 74 A C -1.922 175.765 177.584 0.172 0.000 1.077 74 A CA 0.149 52.276 52.037 0.149 0.000 0.610 74 A CB 1.099 20.210 19.000 0.185 0.000 1.371 74 A HN 2.200 nan 8.150 nan 0.000 0.510 75 V N 0.165 120.177 119.914 0.162 0.000 2.752 75 V HA 0.694 4.814 4.120 0.000 0.000 0.302 75 V C -2.162 173.976 176.094 0.073 0.000 1.133 75 V CA -0.480 61.908 62.300 0.146 0.000 0.919 75 V CB 1.493 33.388 31.823 0.119 0.000 1.026 75 V HN 1.563 nan 8.190 nan 0.000 0.429 76 L N 7.315 128.568 121.223 0.050 0.000 2.362 76 L HA 0.750 5.090 4.340 0.000 0.000 0.275 76 L C -0.606 176.237 176.870 -0.046 0.000 0.998 76 L CA -0.434 54.356 54.840 -0.083 0.000 0.820 76 L CB 1.914 43.777 42.059 -0.328 0.000 1.270 76 L HN 0.778 nan 8.230 nan 0.000 0.415 77 M N 6.602 126.177 119.600 -0.043 0.000 2.027 77 M HA 0.430 4.910 4.480 0.000 0.000 0.329 77 M C -0.879 175.400 176.300 -0.036 0.000 0.971 77 M CA -0.278 55.021 55.300 -0.002 0.000 0.933 77 M CB 1.035 33.670 32.600 0.057 0.000 1.392 77 M HN 0.392 nan 8.290 nan 0.000 0.394 78 L N 4.264 125.443 121.223 -0.072 0.000 2.456 78 L HA 0.568 4.908 4.340 0.000 0.000 0.257 78 L C -1.940 174.842 176.870 -0.147 0.000 1.162 78 L CA -1.998 52.742 54.840 -0.167 0.000 0.808 78 L CB 0.238 42.237 42.059 -0.101 0.000 1.136 78 L HN 0.313 nan 8.230 nan 0.000 0.466 79 P HA 0.068 nan 4.420 nan 0.000 0.274 79 P C -0.669 176.664 177.300 0.055 0.000 1.237 79 P CA -0.522 62.479 63.100 -0.164 0.000 0.793 79 P CB 0.611 32.138 31.700 -0.289 0.000 0.977 80 E N 0.465 120.685 120.200 0.033 0.000 2.975 80 E HA 0.085 4.435 4.350 0.000 0.000 0.269 80 E C 1.537 178.205 176.600 0.112 0.000 0.905 80 E CA 2.456 58.888 56.400 0.053 0.000 0.967 80 E CB -0.786 28.913 29.700 -0.001 0.000 0.925 80 E HN 0.777 nan 8.360 nan 0.000 0.507 81 G N 2.932 111.776 108.800 0.073 0.000 2.363 81 G HA2 -0.313 3.647 3.960 0.000 0.000 0.238 81 G HA3 -0.313 3.647 3.960 0.000 0.000 0.238 81 G C 0.133 175.027 174.900 -0.011 0.000 1.062 81 G CA 0.072 45.164 45.100 -0.014 0.000 0.629 81 G HN 0.418 nan 8.290 nan 0.000 0.514 82 F N 2.513 122.433 119.950 -0.051 0.000 2.459 82 F HA 0.626 5.153 4.527 0.000 0.000 0.346 82 F C 0.936 176.722 175.800 -0.023 0.000 1.128 82 F CA 0.488 58.475 58.000 -0.023 0.000 1.268 82 F CB 1.147 40.154 39.000 0.012 0.000 1.161 82 F HN 0.410 nan 8.300 nan 0.000 0.583 83 K N 2.270 122.744 120.400 0.124 0.000 2.642 83 K HA 0.309 4.629 4.320 0.000 0.000 0.290 83 K C -1.475 175.145 176.600 0.033 0.000 1.006 83 K CA -0.663 55.669 56.287 0.075 0.000 0.869 83 K CB 1.179 33.707 32.500 0.046 0.000 1.499 83 K HN 0.377 nan 8.250 nan 0.000 0.403 84 I N 1.862 122.462 120.570 0.049 0.000 2.752 84 I HA 0.035 4.205 4.170 0.000 0.000 0.287 84 I C 1.139 177.259 176.117 0.006 0.000 1.188 84 I CA 0.199 61.525 61.300 0.043 0.000 1.427 84 I CB 0.341 38.429 38.000 0.147 0.000 1.365 84 I HN 0.780 nan 8.210 nan 0.000 0.585 85 A N 9.139 131.946 122.820 -0.022 0.000 2.483 85 A HA 0.342 4.662 4.320 0.000 0.000 0.238 85 A C -1.984 175.592 177.584 -0.014 0.000 1.070 85 A CA -0.892 51.126 52.037 -0.032 0.000 0.770 85 A CB -0.657 18.317 19.000 -0.043 0.000 1.008 85 A HN 0.575 nan 8.150 nan 0.000 0.497 86 P HA 0.048 nan 4.420 nan 0.000 0.268 86 P C 0.338 177.628 177.300 -0.017 0.000 1.204 86 P CA 0.058 63.149 63.100 -0.016 0.000 0.768 86 P CB 0.892 32.584 31.700 -0.015 0.000 0.842 87 E N 2.952 123.139 120.200 -0.023 0.000 2.233 87 E HA -0.271 4.079 4.350 0.000 0.000 0.210 87 E C 1.528 178.120 176.600 -0.014 0.000 1.046 87 E CA 2.110 58.495 56.400 -0.026 0.000 0.844 87 E CB -0.195 29.487 29.700 -0.029 0.000 0.741 87 E HN 0.526 nan 8.360 nan 0.000 0.465 88 E N -0.421 119.772 120.200 -0.011 0.000 2.435 88 E HA -0.095 4.255 4.350 0.000 0.000 0.195 88 E C 1.532 178.129 176.600 -0.004 0.000 1.029 88 E CA 0.474 56.871 56.400 -0.006 0.000 0.865 88 E CB -0.080 29.617 29.700 -0.005 0.000 0.833 88 E HN 0.288 nan 8.360 nan 0.000 0.510 89 R N 0.624 121.120 120.500 -0.006 0.000 2.300 89 R HA 0.313 4.653 4.340 0.000 0.000 0.199 89 R C 0.560 176.860 176.300 -0.000 0.000 0.920 89 R CA -0.063 56.035 56.100 -0.003 0.000 1.046 89 R CB 0.284 30.578 30.300 -0.009 0.000 0.984 89 R HN 0.150 nan 8.270 nan 0.000 0.493 90 I N 3.366 123.936 120.570 -0.000 0.000 2.329 90 I HA 0.133 4.303 4.170 0.000 0.000 0.295 90 I C -2.051 174.073 176.117 0.011 0.000 1.109 90 I CA -1.950 59.354 61.300 0.006 0.000 1.297 90 I CB 0.466 38.470 38.000 0.005 0.000 1.433 90 I HN -0.283 nan 8.210 nan 0.000 0.509 91 P HA -0.088 nan 4.420 nan 0.000 0.272 91 P C 0.850 178.160 177.300 0.017 0.000 1.225 91 P CA 0.041 63.152 63.100 0.019 0.000 0.800 91 P CB 0.673 32.389 31.700 0.026 0.000 0.894 92 E N 1.119 121.329 120.200 0.016 0.000 1.928 92 E HA -0.223 4.127 4.350 0.000 0.000 0.215 92 E C 1.727 178.336 176.600 0.016 0.000 0.926 92 E CA 1.827 58.235 56.400 0.014 0.000 0.951 92 E CB -0.801 28.906 29.700 0.012 0.000 0.826 92 E HN 0.612 nan 8.360 nan 0.000 0.587 93 E N 1.101 121.310 120.200 0.015 0.000 2.072 93 E HA -0.127 4.223 4.350 0.000 0.000 0.190 93 E C 2.209 178.822 176.600 0.022 0.000 0.982 93 E CA 0.695 57.105 56.400 0.016 0.000 0.803 93 E CB -0.522 29.185 29.700 0.013 0.000 0.755 93 E HN 0.090 nan 8.360 nan 0.000 0.453 94 L N 1.013 122.250 121.223 0.025 0.000 2.013 94 L HA -0.281 4.059 4.340 0.000 0.000 0.239 94 L C 2.160 179.054 176.870 0.040 0.000 1.100 94 L CA 2.438 57.298 54.840 0.033 0.000 0.826 94 L CB -1.642 40.438 42.059 0.035 0.000 0.921 94 L HN 0.315 nan 8.230 nan 0.000 0.445 95 K N -0.539 119.885 120.400 0.040 0.000 2.244 95 K HA 0.014 4.334 4.320 0.000 0.000 0.200 95 K C 1.953 178.579 176.600 0.043 0.000 1.052 95 K CA 0.428 56.745 56.287 0.048 0.000 0.980 95 K CB -0.027 32.500 32.500 0.044 0.000 0.838 95 K HN 0.283 nan 8.250 nan 0.000 0.481 96 K N 1.897 122.315 120.400 0.029 0.000 2.217 96 K HA -0.089 4.231 4.320 0.000 0.000 0.202 96 K C 1.990 178.602 176.600 0.020 0.000 1.051 96 K CA 0.974 57.273 56.287 0.021 0.000 0.952 96 K CB 0.285 32.792 32.500 0.012 0.000 0.736 96 K HN 0.166 nan 8.250 nan 0.000 0.453 97 E N 0.448 120.659 120.200 0.019 0.000 2.046 97 E HA -0.071 4.279 4.350 0.000 0.000 0.190 97 E C -0.114 176.491 176.600 0.008 0.000 0.982 97 E CA 0.585 56.992 56.400 0.012 0.000 0.800 97 E CB 0.251 29.956 29.700 0.009 0.000 0.756 97 E HN 0.050 nan 8.360 nan 0.000 0.449 98 V N 1.519 121.442 119.914 0.015 0.000 2.843 98 V HA 0.233 4.353 4.120 0.000 0.000 0.305 98 V C 0.866 176.976 176.094 0.026 0.000 1.065 98 V CA -0.039 62.265 62.300 0.007 0.000 1.116 98 V CB 0.455 32.294 31.823 0.028 0.000 0.968 98 V HN 0.468 nan 8.190 nan 0.000 0.487 99 G N 3.087 111.881 108.800 -0.010 0.000 2.838 99 G HA2 -0.187 3.773 3.960 0.000 0.000 0.339 99 G HA3 -0.187 3.773 3.960 0.000 0.000 0.339 99 G C -0.409 174.578 174.900 0.144 0.000 0.122 99 G CA 0.248 45.401 45.100 0.088 0.000 1.244 99 G HN 1.001 nan 8.290 nan 0.000 0.533 100 D N 1.022 121.546 120.400 0.206 0.000 2.552 100 D HA 0.405 5.045 4.640 0.000 0.000 0.285 100 D C 0.679 176.963 176.300 -0.027 0.000 1.206 100 D CA 0.168 54.195 54.000 0.045 0.000 0.826 100 D CB 1.000 41.827 40.800 0.044 0.000 1.179 100 D HN 0.632 nan 8.370 nan 0.000 0.508 101 V N -2.102 117.677 119.914 -0.224 0.000 3.417 101 V HA 0.650 4.770 4.120 0.000 0.000 0.297 101 V C -0.903 174.908 176.094 -0.471 0.000 1.271 101 V CA -0.576 61.568 62.300 -0.259 0.000 1.012 101 V CB 0.952 32.602 31.823 -0.288 0.000 1.241 101 V HN 0.019 nan 8.190 nan 0.000 0.477 102 Y N 0.265 120.276 120.300 -0.482 0.000 2.328 102 Y HA 0.648 5.198 4.550 0.000 0.000 0.336 102 Y C -0.447 175.303 175.900 -0.251 0.000 0.960 102 Y CA -1.309 56.532 58.100 -0.432 0.000 1.134 102 Y CB 1.582 39.912 38.460 -0.215 0.000 1.166 102 Y HN 0.466 nan 8.280 nan 0.000 0.464 103 F N 4.578 124.457 119.950 -0.118 0.000 2.334 103 F HA 0.257 4.784 4.527 0.000 0.000 0.365 103 F C 0.311 176.133 175.800 0.037 0.000 1.124 103 F CA -0.987 56.987 58.000 -0.044 0.000 1.166 103 F CB 0.523 39.466 39.000 -0.094 0.000 1.355 103 F HN 0.379 nan 8.300 nan 0.000 0.532 104 Q N 3.507 123.464 119.800 0.262 0.000 2.296 104 Q HA 0.393 4.733 4.340 0.000 0.000 0.257 104 Q C -2.978 173.144 176.000 0.203 0.000 0.942 104 Q CA -2.284 53.638 55.803 0.199 0.000 0.939 104 Q CB 1.256 30.093 28.738 0.164 0.000 1.198 104 Q HN 0.280 nan 8.270 nan 0.000 0.429 105 P HA -0.093 nan 4.420 nan 0.000 0.264 105 P C -0.120 177.294 177.300 0.190 0.000 1.193 105 P CA 0.105 63.311 63.100 0.177 0.000 0.763 105 P CB 0.145 31.925 31.700 0.133 0.000 0.810 106 Y N 5.092 125.459 120.300 0.112 0.000 2.181 106 Y HA -0.228 4.322 4.550 0.000 0.000 0.284 106 Y C 0.971 176.932 175.900 0.101 0.000 1.179 106 Y CA 1.744 59.911 58.100 0.112 0.000 1.179 106 Y CB 0.136 38.654 38.460 0.097 0.000 0.973 106 Y HN 0.295 nan 8.280 nan 0.000 0.519 107 K N -0.989 119.504 120.400 0.155 0.000 2.568 107 K HA 0.238 4.558 4.320 0.000 0.000 0.273 107 K C -1.060 175.593 176.600 0.088 0.000 0.951 107 K CA -0.847 55.490 56.287 0.083 0.000 0.854 107 K CB 1.014 33.582 32.500 0.115 0.000 1.424 107 K HN -0.058 nan 8.250 nan 0.000 0.427 108 E N 0.833 121.068 120.200 0.059 0.000 3.072 108 E HA -0.010 4.340 4.350 0.000 0.000 0.241 108 E C 0.807 177.442 176.600 0.058 0.000 0.962 108 E CA 1.824 58.256 56.400 0.052 0.000 0.955 108 E CB -0.231 29.492 29.700 0.038 0.000 0.899 108 E HN 0.901 nan 8.360 nan 0.000 0.547 109 G N 3.289 112.125 108.800 0.059 0.000 2.784 109 G HA2 -0.318 3.642 3.960 0.000 0.000 0.204 109 G HA3 -0.318 3.642 3.960 0.000 0.000 0.204 109 G C 0.169 175.109 174.900 0.067 0.000 1.300 109 G CA -0.407 44.726 45.100 0.055 0.000 0.863 109 G HN 0.527 nan 8.290 nan 0.000 0.541 110 Q N 1.932 121.784 119.800 0.087 0.000 2.430 110 Q HA 0.150 4.490 4.340 0.000 0.000 0.263 110 Q C 0.224 176.287 176.000 0.105 0.000 1.319 110 Q CA 0.252 56.115 55.803 0.100 0.000 0.926 110 Q CB 0.132 28.951 28.738 0.134 0.000 1.522 110 Q HN 0.478 nan 8.270 nan 0.000 0.506 111 D N 0.656 121.108 120.400 0.087 0.000 2.350 111 D HA -0.069 4.571 4.640 0.000 0.000 0.213 111 D C 0.964 177.323 176.300 0.098 0.000 1.031 111 D CA 0.388 54.442 54.000 0.090 0.000 0.861 111 D CB 0.280 41.119 40.800 0.066 0.000 0.926 111 D HN 0.590 nan 8.370 nan 0.000 0.520 112 N N 0.382 119.140 118.700 0.097 0.000 2.280 112 N HA -0.025 4.715 4.740 0.000 0.000 0.192 112 N C -0.077 175.476 175.510 0.072 0.000 1.109 112 N CA 0.092 53.201 53.050 0.098 0.000 0.855 112 N CB 1.171 39.724 38.487 0.110 0.000 0.974 112 N HN -0.130 nan 8.380 nan 0.000 0.482 113 V N 2.192 122.162 119.914 0.093 0.000 2.385 113 V HA 0.397 4.517 4.120 0.000 0.000 0.277 113 V C -0.472 175.720 176.094 0.163 0.000 1.012 113 V CA -0.708 61.649 62.300 0.095 0.000 0.832 113 V CB 1.273 33.145 31.823 0.081 0.000 1.028 113 V HN 0.072 nan 8.190 nan 0.000 0.436 114 L N 4.788 126.111 121.223 0.167 0.000 2.334 114 L HA 0.675 5.015 4.340 0.000 0.000 0.276 114 L C -0.503 176.534 176.870 0.278 0.000 1.014 114 L CA -0.645 54.335 54.840 0.233 0.000 0.815 114 L CB 1.930 44.123 42.059 0.223 0.000 1.268 114 L HN 0.351 nan 8.230 nan 0.000 0.428 115 L N 2.897 124.303 121.223 0.306 0.000 2.307 115 L HA 0.371 4.711 4.340 0.000 0.000 0.282 115 L C -0.036 177.022 176.870 0.313 0.000 1.051 115 L CA -0.654 54.370 54.840 0.306 0.000 0.804 115 L CB 2.168 44.415 42.059 0.313 0.000 1.197 115 L HN 0.352 nan 8.230 nan 0.000 0.431 116 V N 4.129 124.216 119.914 0.289 0.000 2.112 116 V HA 0.095 4.215 4.120 0.000 0.000 0.271 116 V C 1.380 177.609 176.094 0.226 0.000 1.465 116 V CA 0.362 62.828 62.300 0.277 0.000 1.419 116 V CB 0.062 32.043 31.823 0.263 0.000 1.409 116 V HN 1.091 nan 8.190 nan 0.000 0.495 117 G N 4.747 113.730 108.800 0.306 0.000 2.802 117 G HA2 -0.198 3.762 3.960 0.000 0.000 0.222 117 G HA3 -0.198 3.762 3.960 0.000 0.000 0.222 117 G C -1.105 174.046 174.900 0.418 0.000 1.248 117 G CA 0.475 45.899 45.100 0.541 0.000 0.787 117 G HN 0.580 nan 8.290 nan 0.000 0.643 118 P HA 0.000 nan 4.420 nan 0.000 0.259 118 P C -0.748 176.581 177.300 0.047 0.000 1.155 118 P CA 0.779 63.926 63.100 0.078 0.000 0.759 118 P CB 0.349 32.031 31.700 -0.030 0.000 0.753 119 L N 5.802 127.052 121.223 0.046 0.000 2.599 119 L HA 0.415 4.755 4.340 0.000 0.000 0.241 119 L C -2.099 174.752 176.870 -0.030 0.000 1.207 119 L CA -1.759 53.089 54.840 0.014 0.000 0.987 119 L CB 0.372 42.467 42.059 0.060 0.000 1.318 119 L HN 0.166 nan 8.230 nan 0.000 0.458 120 P HA 0.101 nan 4.420 nan 0.000 0.270 120 P C 0.727 178.054 177.300 0.044 0.000 1.221 120 P CA 0.145 63.166 63.100 -0.132 0.000 0.788 120 P CB 0.847 32.232 31.700 -0.526 0.000 0.904 121 G N 0.708 109.574 108.800 0.111 0.000 3.287 121 G HA2 -0.013 3.947 3.960 0.000 0.000 0.172 121 G HA3 -0.013 3.947 3.960 0.000 0.000 0.172 121 G C 0.334 175.325 174.900 0.151 0.000 1.922 121 G CA -0.159 45.012 45.100 0.117 0.000 0.952 121 G HN 0.576 nan 8.290 nan 0.000 0.520 122 E N 0.181 120.463 120.200 0.135 0.000 2.479 122 E HA 0.071 4.421 4.350 0.000 0.000 0.193 122 E C 1.938 178.608 176.600 0.117 0.000 1.049 122 E CA -0.168 56.306 56.400 0.122 0.000 0.870 122 E CB 0.460 30.215 29.700 0.091 0.000 0.944 122 E HN 0.251 nan 8.360 nan 0.000 0.492 123 Q N 0.047 119.946 119.800 0.166 0.000 2.212 123 Q HA -0.035 4.305 4.340 0.000 0.000 0.199 123 Q C 0.103 176.126 176.000 0.039 0.000 0.950 123 Q CA 0.987 56.861 55.803 0.118 0.000 0.863 123 Q CB 0.271 29.135 28.738 0.210 0.000 0.944 123 Q HN 0.360 nan 8.270 nan 0.000 0.465 124 Y N 1.096 121.431 120.300 0.058 0.000 2.813 124 Y HA 0.222 4.772 4.550 0.000 0.000 0.378 124 Y C 0.968 176.915 175.900 0.078 0.000 1.023 124 Y CA -0.253 57.888 58.100 0.069 0.000 1.567 124 Y CB 0.511 39.016 38.460 0.075 0.000 1.492 124 Y HN 0.042 nan 8.280 nan 0.000 0.533 125 Q N -0.299 119.586 119.800 0.142 0.000 2.444 125 Q HA -0.082 4.258 4.340 0.000 0.000 0.206 125 Q C 1.125 177.186 176.000 0.102 0.000 0.948 125 Q CA 0.580 56.456 55.803 0.122 0.000 0.946 125 Q CB 0.604 29.394 28.738 0.087 0.000 1.027 125 Q HN 0.561 nan 8.270 nan 0.000 0.513 126 E N 0.503 120.757 120.200 0.090 0.000 2.110 126 E HA 0.156 4.506 4.350 0.000 0.000 0.194 126 E C -0.121 176.575 176.600 0.160 0.000 0.944 126 E CA 0.012 56.459 56.400 0.078 0.000 0.899 126 E CB 0.460 30.161 29.700 0.003 0.000 0.907 126 E HN 0.173 nan 8.360 nan 0.000 0.473 127 I N 1.120 121.811 120.570 0.202 0.000 8.141 127 I HA -0.209 3.961 4.170 0.000 0.000 0.126 127 I C -1.052 175.282 176.117 0.363 0.000 1.794 127 I CA -0.233 61.287 61.300 0.366 0.000 2.140 127 I CB -0.986 37.277 38.000 0.437 0.000 3.671 127 I HN -0.099 nan 8.210 nan 0.000 0.200 128 V N 7.619 127.711 119.914 0.297 0.000 2.472 128 V HA 0.543 4.663 4.120 0.000 0.000 0.290 128 V C 0.026 176.339 176.094 0.365 0.000 1.037 128 V CA -0.308 62.186 62.300 0.324 0.000 0.908 128 V CB 1.727 33.662 31.823 0.187 0.000 0.985 128 V HN 0.323 nan 8.190 nan 0.000 0.454 129 F N 5.555 125.521 119.950 0.027 0.000 2.458 129 F HA 0.562 5.089 4.527 0.000 0.000 0.336 129 F C -2.177 173.584 175.800 -0.064 0.000 1.114 129 F CA -2.833 55.101 58.000 -0.110 0.000 0.987 129 F CB 2.119 40.911 39.000 -0.345 0.000 1.130 129 F HN 0.273 nan 8.300 nan 0.000 0.458 130 P HA 0.201 nan 4.420 nan 0.000 0.220 130 P C -0.696 176.537 177.300 -0.111 0.000 1.828 130 P CA -0.158 62.948 63.100 0.010 0.000 1.159 130 P CB 1.483 33.218 31.700 0.057 0.000 1.758 131 V N 5.002 124.718 119.914 -0.330 0.000 2.863 131 V HA 0.489 4.609 4.120 0.000 0.000 0.307 131 V C -0.721 175.039 176.094 -0.557 0.000 1.061 131 V CA -0.835 61.237 62.300 -0.381 0.000 1.024 131 V CB 1.559 33.206 31.823 -0.294 0.000 1.049 131 V HN 0.263 nan 8.190 nan 0.000 0.471 132 L N 5.478 126.544 121.223 -0.262 0.000 2.305 132 L HA 0.658 4.998 4.340 0.000 0.000 0.284 132 L C 0.269 177.038 176.870 -0.168 0.000 1.013 132 L CA 0.153 54.884 54.840 -0.182 0.000 0.819 132 L CB 1.612 43.605 42.059 -0.110 0.000 1.227 132 L HN 0.976 nan 8.230 nan 0.000 0.417 133 S N 4.985 120.622 115.700 -0.105 0.000 2.576 133 S HA 0.604 5.074 4.470 0.000 0.000 0.276 133 S C -2.424 171.876 174.600 -0.500 0.000 1.339 133 S CA -0.931 56.982 58.200 -0.480 0.000 1.039 133 S CB 0.453 63.609 63.200 -0.074 0.000 0.902 133 S HN 0.556 nan 8.310 nan 0.000 0.516 134 P HA 0.277 nan 4.420 nan 0.000 0.282 134 P C -0.608 176.499 177.300 -0.323 0.000 1.286 134 P CA -0.450 62.378 63.100 -0.454 0.000 0.777 134 P CB 0.358 31.761 31.700 -0.495 0.000 1.184 135 N N 0.088 118.629 118.700 -0.265 0.000 2.558 135 N HA 0.188 4.928 4.740 0.000 0.000 0.285 135 N C -2.278 173.069 175.510 -0.270 0.000 1.112 135 N CA -2.180 50.735 53.050 -0.225 0.000 0.857 135 N CB 1.244 39.651 38.487 -0.133 0.000 1.376 135 N HN 0.116 nan 8.380 nan 0.000 0.526 136 P HA 0.001 nan 4.420 nan 0.000 0.234 136 P C 0.803 177.964 177.300 -0.231 0.000 1.167 136 P CA 0.755 63.604 63.100 -0.418 0.000 0.763 136 P CB 0.570 31.826 31.700 -0.740 0.000 0.835 137 T N -0.246 114.219 114.554 -0.149 0.000 2.894 137 T HA -0.053 4.298 4.350 0.000 0.000 0.258 137 T C 1.826 176.497 174.700 -0.048 0.000 1.043 137 T CA 2.161 64.236 62.100 -0.043 0.000 1.141 137 T CB -0.667 68.208 68.868 0.012 0.000 0.873 137 T HN 0.313 nan 8.240 nan 0.000 0.449 138 T N -0.997 113.515 114.554 -0.070 0.000 3.081 138 T HA 0.096 4.446 4.350 0.000 0.000 0.250 138 T C 0.205 174.860 174.700 -0.076 0.000 1.100 138 T CA 0.048 62.113 62.100 -0.059 0.000 1.038 138 T CB 0.154 68.990 68.868 -0.055 0.000 0.962 138 T HN 0.068 nan 8.240 nan 0.000 0.516 139 D N 0.499 120.831 120.400 -0.113 0.000 2.473 139 D HA 0.361 5.001 4.640 0.000 0.000 0.253 139 D C 0.251 176.454 176.300 -0.161 0.000 1.233 139 D CA -0.508 53.415 54.000 -0.128 0.000 0.908 139 D CB 1.883 42.591 40.800 -0.155 0.000 1.170 139 D HN -0.146 nan 8.370 nan 0.000 0.558 140 K N 2.087 122.419 120.400 -0.114 0.000 2.525 140 K HA 0.046 4.366 4.320 0.000 0.000 0.192 140 K C 1.117 177.622 176.600 -0.158 0.000 1.029 140 K CA 0.318 56.542 56.287 -0.105 0.000 1.029 140 K CB -0.140 32.341 32.500 -0.031 0.000 0.814 140 K HN 0.265 nan 8.250 nan 0.000 0.503 141 N N -0.454 118.130 118.700 -0.194 0.000 2.280 141 N HA 0.152 4.892 4.740 0.000 0.000 0.192 141 N C -0.585 174.676 175.510 -0.415 0.000 1.109 141 N CA 0.101 53.038 53.050 -0.188 0.000 0.855 141 N CB 0.386 38.824 38.487 -0.082 0.000 0.974 141 N HN 0.030 nan 8.380 nan 0.000 0.482 142 I N 1.033 121.264 120.570 -0.564 0.000 2.474 142 I HA 0.281 4.451 4.170 0.000 0.000 0.294 142 I C -0.496 175.162 176.117 -0.765 0.000 1.005 142 I CA -0.830 60.123 61.300 -0.579 0.000 1.113 142 I CB 1.390 39.177 38.000 -0.356 0.000 1.289 142 I HN 0.162 nan 8.210 nan 0.000 0.436 143 H N 4.789 123.813 119.070 -0.077 0.000 2.894 143 H HA 0.457 5.013 4.556 0.000 0.000 0.368 143 H C -0.960 174.389 175.328 0.035 0.000 1.181 143 H CA -0.663 55.369 56.048 -0.028 0.000 1.146 143 H CB 1.581 31.424 29.762 0.135 0.000 1.839 143 H HN 0.243 nan 8.280 nan 0.000 0.557 144 F N 0.097 120.229 119.950 0.303 0.000 2.390 144 F HA 0.477 5.004 4.527 0.000 0.000 0.307 144 F C 1.397 177.404 175.800 0.345 0.000 1.227 144 F CA 1.051 59.222 58.000 0.286 0.000 1.179 144 F CB 0.684 39.784 39.000 0.167 0.000 1.280 144 F HN 0.842 nan 8.300 nan 0.000 0.548 145 G N 0.358 109.458 108.800 0.500 0.000 2.359 145 G HA2 0.094 4.054 3.960 0.000 0.000 0.303 145 G HA3 0.094 4.054 3.960 0.000 0.000 0.303 145 G C -1.913 173.013 174.900 0.044 0.000 1.293 145 G CA -1.205 43.974 45.100 0.133 0.000 0.964 145 G HN 0.653 nan 8.290 nan 0.000 0.531 146 K N -0.096 120.169 120.400 -0.225 0.000 2.156 146 K HA 0.709 5.029 4.320 0.000 0.000 0.271 146 K C -1.178 175.189 176.600 -0.388 0.000 0.995 146 K CA -0.624 55.579 56.287 -0.141 0.000 0.890 146 K CB 0.811 33.246 32.500 -0.109 0.000 1.073 146 K HN 0.477 nan 8.250 nan 0.000 0.454 147 Y N 0.356 120.648 120.300 -0.014 0.000 2.605 147 Y HA 0.513 5.063 4.550 0.000 0.000 0.343 147 Y C -0.135 175.699 175.900 -0.110 0.000 1.036 147 Y CA -1.052 57.025 58.100 -0.038 0.000 1.065 147 Y CB 1.964 40.415 38.460 -0.016 0.000 1.288 147 Y HN 0.624 nan 8.280 nan 0.000 0.481 148 A N 1.712 124.567 122.820 0.057 0.000 2.303 148 A HA 0.830 5.150 4.320 0.000 0.000 0.317 148 A C -0.961 176.496 177.584 -0.211 0.000 1.149 148 A CA -0.485 51.476 52.037 -0.128 0.000 0.822 148 A CB 0.225 19.132 19.000 -0.156 0.000 1.131 148 A HN 0.651 nan 8.150 nan 0.000 0.493 149 I N 1.385 121.736 120.570 -0.365 0.000 2.533 149 I HA 0.373 4.543 4.170 0.000 0.000 0.290 149 I C -0.935 174.902 176.117 -0.467 0.000 1.056 149 I CA -0.501 60.609 61.300 -0.317 0.000 1.057 149 I CB 2.221 40.066 38.000 -0.259 0.000 1.240 149 I HN 0.793 nan 8.210 nan 0.000 0.423 150 H N 4.926 123.927 119.070 -0.116 0.000 2.621 150 H HA 0.773 5.329 4.556 0.000 0.000 0.360 150 H C -1.206 174.053 175.328 -0.116 0.000 1.163 150 H CA -0.786 55.201 56.048 -0.102 0.000 1.194 150 H CB 2.297 32.012 29.762 -0.079 0.000 1.649 150 H HN 0.347 nan 8.280 nan 0.000 0.532 151 L N 0.596 121.826 121.223 0.011 0.000 2.422 151 L HA 0.764 5.104 4.340 0.000 0.000 0.264 151 L C -0.554 176.280 176.870 -0.060 0.000 0.984 151 L CA -0.202 54.608 54.840 -0.050 0.000 0.819 151 L CB 2.143 44.135 42.059 -0.112 0.000 1.330 151 L HN 0.825 nan 8.230 nan 0.000 0.410 152 G N 3.369 112.163 108.800 -0.010 0.000 3.003 152 G HA2 0.711 4.671 3.960 0.000 0.000 0.293 152 G HA3 0.711 4.671 3.960 0.000 0.000 0.293 152 G C -1.224 173.727 174.900 0.084 0.000 1.553 152 G CA 0.100 45.208 45.100 0.013 0.000 1.078 152 G HN 0.877 nan 8.290 nan 0.000 0.550 153 A N 2.699 125.381 122.820 -0.229 0.000 2.294 153 A HA 0.892 5.212 4.320 0.000 0.000 0.330 153 A C -0.130 177.484 177.584 0.051 0.000 1.133 153 A CA -0.844 51.172 52.037 -0.036 0.000 0.836 153 A CB 1.668 20.629 19.000 -0.065 0.000 1.190 153 A HN 0.598 nan 8.150 nan 0.000 0.492 154 N N -0.149 118.607 118.700 0.093 0.000 2.902 154 N HA 0.616 5.356 4.740 0.000 0.000 0.268 154 N C -1.540 173.994 175.510 0.039 0.000 1.450 154 N CA -0.414 52.692 53.050 0.094 0.000 0.819 154 N CB 2.029 40.491 38.487 -0.042 0.000 1.540 154 N HN 0.924 nan 8.380 nan 0.000 0.545 155 R N -0.253 120.273 120.500 0.044 0.000 3.112 155 R HA 0.417 4.757 4.340 0.000 0.000 0.271 155 R C -0.740 175.556 176.300 -0.006 0.000 1.008 155 R CA 0.043 56.144 56.100 0.002 0.000 0.903 155 R CB -0.444 29.843 30.300 -0.022 0.000 1.267 155 R HN 0.769 nan 8.270 nan 0.000 0.514 156 G N 2.189 110.954 108.800 -0.059 0.000 2.850 156 G HA2 -0.204 3.756 3.960 0.000 0.000 0.686 156 G HA3 -0.204 3.756 3.960 0.000 0.000 0.686 156 G C -0.695 174.132 174.900 -0.121 0.000 1.164 156 G CA -0.155 44.885 45.100 -0.100 0.000 0.826 156 G HN 0.810 nan 8.290 nan 0.000 0.586 157 R N 0.555 120.943 120.500 -0.186 0.000 2.811 157 R HA 0.404 4.744 4.340 0.000 0.000 0.265 157 R C 1.426 177.399 176.300 -0.544 0.000 1.026 157 R CA 0.640 56.560 56.100 -0.300 0.000 1.142 157 R CB 0.285 30.464 30.300 -0.200 0.000 1.027 157 R HN 0.962 nan 8.270 nan 0.000 0.465 158 G N 0.431 108.779 108.800 -0.755 0.000 2.507 158 G HA2 0.093 4.053 3.960 0.000 0.000 0.271 158 G HA3 0.093 4.053 3.960 0.000 0.000 0.271 158 G C -0.091 174.516 174.900 -0.489 0.000 1.189 158 G CA -0.486 44.057 45.100 -0.929 0.000 0.859 158 G HN 0.508 nan 8.290 nan 0.000 0.542 159 Q N -0.717 118.867 119.800 -0.360 0.000 2.392 159 Q HA 0.327 4.667 4.340 0.000 0.000 0.203 159 Q C 0.349 176.265 176.000 -0.140 0.000 0.917 159 Q CA 0.510 56.185 55.803 -0.213 0.000 0.939 159 Q CB 0.458 29.092 28.738 -0.173 0.000 1.063 159 Q HN 0.524 nan 8.270 nan 0.000 0.516 160 I N -0.249 120.225 120.570 -0.161 0.000 2.686 160 I HA 0.307 4.477 4.170 0.000 0.000 0.295 160 I C -1.189 174.888 176.117 -0.067 0.000 1.114 160 I CA -1.284 59.997 61.300 -0.032 0.000 1.038 160 I CB 1.758 39.765 38.000 0.012 0.000 1.238 160 I HN -0.130 nan 8.210 nan 0.000 0.420 161 Y N 5.173 125.511 120.300 0.062 0.000 2.352 161 Y HA 0.318 4.868 4.550 0.000 0.000 0.326 161 Y C -1.451 174.464 175.900 0.024 0.000 1.166 161 Y CA -1.845 56.306 58.100 0.085 0.000 1.182 161 Y CB 0.741 39.246 38.460 0.074 0.000 1.216 161 Y HN 0.376 nan 8.280 nan 0.000 0.474 162 P HA -0.139 nan 4.420 nan 0.000 0.231 162 P C 0.993 178.260 177.300 -0.056 0.000 1.158 162 P CA 1.535 64.597 63.100 -0.064 0.000 0.763 162 P CB -0.129 31.368 31.700 -0.338 0.000 0.805 163 T N -5.213 109.357 114.554 0.026 0.000 3.088 163 T HA 0.265 4.615 4.350 0.000 0.000 0.259 163 T C 1.668 176.379 174.700 0.017 0.000 1.122 163 T CA 0.937 63.036 62.100 -0.001 0.000 1.095 163 T CB -0.630 68.236 68.868 -0.005 0.000 0.930 163 T HN 0.239 nan 8.240 nan 0.000 0.508 164 G N 1.226 110.061 108.800 0.058 0.000 2.258 164 G HA2 -0.202 3.758 3.960 0.000 0.000 0.233 164 G HA3 -0.202 3.758 3.960 0.000 0.000 0.233 164 G C -0.064 174.885 174.900 0.080 0.000 1.006 164 G CA -0.031 45.099 45.100 0.050 0.000 0.620 164 G HN 0.653 nan 8.290 nan 0.000 0.511 165 E N 1.672 121.933 120.200 0.102 0.000 2.349 165 E HA 0.471 4.821 4.350 0.000 0.000 0.262 165 E C 0.559 177.319 176.600 0.266 0.000 1.088 165 E CA -0.241 56.227 56.400 0.114 0.000 0.899 165 E CB 0.944 30.652 29.700 0.014 0.000 1.044 165 E HN 0.781 nan 8.360 nan 0.000 0.420 166 K N -0.686 119.856 120.400 0.236 0.000 2.095 166 K HA 0.434 4.754 4.320 0.000 0.000 0.252 166 K C 0.248 177.127 176.600 0.465 0.000 0.977 166 K CA -0.721 55.729 56.287 0.272 0.000 0.900 166 K CB 1.034 33.572 32.500 0.064 0.000 1.060 166 K HN 0.499 nan 8.250 nan 0.000 0.449 167 S N 0.175 116.141 115.700 0.444 0.000 2.652 167 S HA 0.023 4.493 4.470 0.000 0.000 0.267 167 S C 0.809 175.711 174.600 0.503 0.000 1.201 167 S CA -0.407 58.144 58.200 0.585 0.000 0.996 167 S CB 0.375 63.695 63.200 0.199 0.000 1.054 167 S HN 0.889 nan 8.310 nan 0.000 0.561 168 N N -0.257 118.731 118.700 0.480 0.000 2.280 168 N HA -0.038 4.702 4.740 0.000 0.000 0.192 168 N C 0.070 175.835 175.510 0.424 0.000 1.109 168 N CA 0.074 53.497 53.050 0.622 0.000 0.855 168 N CB -0.737 37.888 38.487 0.230 0.000 0.974 168 N HN 0.578 nan 8.380 nan 0.000 0.482 169 N N 2.132 120.948 118.700 0.194 0.000 3.091 169 N HA 0.019 4.759 4.740 0.000 0.000 0.301 169 N C -1.205 174.289 175.510 -0.027 0.000 1.325 169 N CA -0.293 52.791 53.050 0.056 0.000 1.143 169 N CB -0.507 37.964 38.487 -0.026 0.000 1.450 169 N HN 0.330 nan 8.380 nan 0.000 0.542 170 N N -1.918 116.761 118.700 -0.035 0.000 3.322 170 N HA 0.064 4.804 4.740 0.000 0.000 0.233 170 N C -0.909 174.461 175.510 -0.234 0.000 1.399 170 N CA -0.749 52.197 53.050 -0.173 0.000 0.894 170 N CB 0.517 38.845 38.487 -0.265 0.000 1.440 170 N HN -0.139 nan 8.380 nan 0.000 0.503 171 V N -1.913 117.898 119.914 -0.170 0.000 2.740 171 V HA 0.461 4.581 4.120 0.000 0.000 0.303 171 V C -0.440 175.514 176.094 -0.234 0.000 1.054 171 V CA -0.075 62.183 62.300 -0.070 0.000 1.106 171 V CB -0.661 31.144 31.823 -0.030 0.000 0.957 171 V HN 0.497 nan 8.190 nan 0.000 0.486 172 F N 3.615 123.571 119.950 0.010 0.000 2.366 172 F HA 0.419 4.946 4.527 0.000 0.000 0.357 172 F C 1.190 176.999 175.800 0.015 0.000 1.107 172 F CA -0.297 57.712 58.000 0.016 0.000 1.208 172 F CB 0.716 39.729 39.000 0.021 0.000 1.464 172 F HN 0.904 nan 8.300 nan 0.000 0.501 173 T N -0.386 114.231 114.554 0.105 0.000 2.663 173 T HA 0.475 4.825 4.350 0.000 0.000 0.325 173 T C 0.675 175.428 174.700 0.089 0.000 1.059 173 T CA -0.539 61.607 62.100 0.077 0.000 1.039 173 T CB 0.848 69.737 68.868 0.036 0.000 0.996 173 T HN 0.534 nan 8.240 nan 0.000 0.539 174 A N 0.692 123.550 122.820 0.063 0.000 2.272 174 A HA 0.548 4.868 4.320 0.000 0.000 0.275 174 A C 1.523 179.134 177.584 0.046 0.000 1.096 174 A CA -0.325 51.745 52.037 0.055 0.000 0.822 174 A CB 0.302 19.327 19.000 0.042 0.000 1.088 174 A HN 0.872 nan 8.150 nan 0.000 0.495 175 S N -0.519 115.205 115.700 0.041 0.000 2.470 175 S HA 0.385 4.855 4.470 0.000 0.000 0.222 175 S C 0.762 175.378 174.600 0.026 0.000 1.024 175 S CA 0.647 58.868 58.200 0.034 0.000 0.931 175 S CB 0.066 63.286 63.200 0.033 0.000 0.791 175 S HN 1.129 nan 8.310 nan 0.000 0.513 176 A N 1.124 123.958 122.820 0.024 0.000 2.374 176 A HA 0.630 4.950 4.320 0.000 0.000 0.317 176 A C -0.335 177.260 177.584 0.018 0.000 1.094 176 A CA -0.548 51.500 52.037 0.019 0.000 0.765 176 A CB 0.782 19.792 19.000 0.017 0.000 1.268 176 A HN 0.071 nan 8.150 nan 0.000 0.438 177 T N 1.897 116.460 114.554 0.015 0.000 2.978 177 T HA 0.529 4.879 4.350 0.000 0.000 0.278 177 T C 0.446 175.154 174.700 0.013 0.000 0.945 177 T CA 0.903 63.011 62.100 0.014 0.000 1.070 177 T CB -0.351 68.523 68.868 0.011 0.000 0.948 177 T HN 1.401 nan 8.240 nan 0.000 0.617 178 G N 1.217 110.026 108.800 0.014 0.000 2.349 178 G HA2 0.441 4.401 3.960 0.000 0.000 0.294 178 G HA3 0.441 4.401 3.960 0.000 0.000 0.294 178 G C -0.913 173.995 174.900 0.013 0.000 1.380 178 G CA -0.798 44.309 45.100 0.013 0.000 0.811 178 G HN 0.354 nan 8.290 nan 0.000 0.519 179 T N 0.227 114.789 114.554 0.012 0.000 2.780 179 T HA 0.522 4.872 4.350 0.000 0.000 0.294 179 T C 0.412 175.120 174.700 0.013 0.000 0.949 179 T CA -0.388 61.719 62.100 0.012 0.000 1.074 179 T CB 0.039 68.913 68.868 0.011 0.000 0.910 179 T HN 0.669 nan 8.240 nan 0.000 0.501 180 I N 4.518 125.097 120.570 0.015 0.000 2.713 180 I HA 0.395 4.565 4.170 0.000 0.000 0.300 180 I C 1.383 177.508 176.117 0.013 0.000 1.009 180 I CA -0.240 61.068 61.300 0.015 0.000 1.305 180 I CB 1.690 39.701 38.000 0.018 0.000 1.430 180 I HN 0.893 nan 8.210 nan 0.000 0.546 181 T N 2.093 116.654 114.554 0.012 0.000 2.971 181 T HA 0.273 4.623 4.350 0.000 0.000 0.252 181 T C 0.265 174.971 174.700 0.011 0.000 1.022 181 T CA -0.247 61.859 62.100 0.010 0.000 0.980 181 T CB 0.130 69.003 68.868 0.008 0.000 1.044 181 T HN 0.658 nan 8.240 nan 0.000 0.501 182 K N 1.419 121.826 120.400 0.012 0.000 2.571 182 K HA 0.484 4.804 4.320 0.000 0.000 0.289 182 K C -1.917 174.693 176.600 0.017 0.000 1.028 182 K CA -1.050 55.245 56.287 0.013 0.000 0.895 182 K CB 0.783 33.288 32.500 0.009 0.000 1.534 182 K HN 0.208 nan 8.250 nan 0.000 0.421 183 I N -1.397 119.185 120.570 0.019 0.000 2.371 183 I HA 0.485 4.655 4.170 0.000 0.000 0.282 183 I C 0.259 176.388 176.117 0.021 0.000 1.031 183 I CA -0.695 60.622 61.300 0.028 0.000 1.180 183 I CB 1.568 39.591 38.000 0.039 0.000 1.336 183 I HN 0.618 nan 8.210 nan 0.000 0.467 184 A N 5.598 128.427 122.820 0.015 0.000 3.033 184 A HA 0.228 4.548 4.320 0.000 0.000 0.250 184 A C 0.593 178.171 177.584 -0.010 0.000 1.633 184 A CA -0.336 51.700 52.037 -0.003 0.000 1.290 184 A CB -0.628 18.368 19.000 -0.008 0.000 1.048 184 A HN 0.672 nan 8.150 nan 0.000 0.648 185 K N 2.196 122.600 120.400 0.007 0.000 2.222 185 K HA 0.096 4.416 4.320 0.000 0.000 0.243 185 K C 0.231 176.736 176.600 -0.158 0.000 1.160 185 K CA -0.203 56.083 56.287 -0.001 0.000 1.090 185 K CB 0.398 33.021 32.500 0.205 0.000 1.694 185 K HN 0.790 nan 8.250 nan 0.000 0.361 186 E N 2.638 122.700 120.200 -0.229 0.000 2.267 186 E HA 0.084 4.434 4.350 0.000 0.000 0.258 186 E C 0.139 176.476 176.600 -0.439 0.000 1.074 186 E CA -0.313 55.942 56.400 -0.241 0.000 0.915 186 E CB 0.840 30.450 29.700 -0.150 0.000 1.186 186 E HN 0.498 nan 8.360 nan 0.000 0.439 187 E N 0.832 120.832 120.200 -0.333 0.000 3.262 187 E HA 0.190 4.540 4.350 0.000 0.000 0.485 187 E C 0.008 176.472 176.600 -0.227 0.000 0.288 187 E CA 0.185 56.372 56.400 -0.354 0.000 2.824 187 E CB 0.146 29.738 29.700 -0.179 0.000 2.232 187 E HN 0.566 nan 8.360 nan 0.000 0.424 188 D N -1.321 119.006 120.400 -0.121 0.000 2.168 188 D HA 0.143 4.783 4.640 0.000 0.000 0.062 188 D C -1.408 174.862 176.300 -0.050 0.000 1.427 188 D CA 0.251 54.206 54.000 -0.074 0.000 1.116 188 D CB 0.518 41.293 40.800 -0.042 0.000 2.819 188 D HN 0.334 nan 8.370 nan 0.000 0.199 189 E N -0.765 119.431 120.200 -0.008 0.000 3.194 189 E HA 0.231 4.581 4.350 0.000 0.000 0.312 189 E C -1.189 175.492 176.600 0.135 0.000 1.159 189 E CA -0.223 56.180 56.400 0.005 0.000 0.913 189 E CB -0.621 29.014 29.700 -0.109 0.000 1.131 189 E HN 0.455 nan 8.360 nan 0.000 0.487 190 Y N 0.885 121.182 120.300 -0.004 0.000 2.875 190 Y HA -0.405 4.145 4.550 0.000 0.000 0.467 190 Y C 1.399 177.304 175.900 0.008 0.000 1.183 190 Y CA 0.450 58.552 58.100 0.002 0.000 2.568 190 Y CB -1.127 37.333 38.460 -0.000 0.000 1.216 190 Y HN 0.802 nan 8.280 nan 0.000 0.629 191 G N 2.140 111.051 108.800 0.185 0.000 3.327 191 G HA2 0.148 4.108 3.960 0.000 0.000 0.218 191 G HA3 0.148 4.108 3.960 0.000 0.000 0.218 191 G C -0.324 174.622 174.900 0.078 0.000 1.261 191 G CA 1.019 46.169 45.100 0.083 0.000 1.438 191 G HN 0.498 nan 8.290 nan 0.000 0.530 192 N N -1.300 117.451 118.700 0.085 0.000 4.455 192 N HA 0.091 4.831 4.740 0.000 0.000 0.204 192 N C -1.931 173.614 175.510 0.058 0.000 1.182 192 N CA -0.406 52.682 53.050 0.065 0.000 0.916 192 N CB 1.454 39.969 38.487 0.046 0.000 1.543 192 N HN -0.093 nan 8.380 nan 0.000 0.536 193 V N 2.936 122.888 119.914 0.064 0.000 2.818 193 V HA 0.241 4.361 4.120 0.000 0.000 0.256 193 V C -0.138 176.011 176.094 0.092 0.000 0.925 193 V CA -0.798 61.529 62.300 0.046 0.000 0.908 193 V CB 1.221 33.100 31.823 0.092 0.000 1.052 193 V HN 0.468 nan 8.190 nan 0.000 0.498 194 K N 1.624 122.031 120.400 0.013 0.000 2.138 194 K HA 0.491 4.811 4.320 0.000 0.000 0.251 194 K C -0.898 175.690 176.600 -0.021 0.000 1.015 194 K CA -0.281 56.043 56.287 0.061 0.000 0.917 194 K CB 1.056 33.552 32.500 -0.007 0.000 1.021 194 K HN 0.482 nan 8.250 nan 0.000 0.485 195 Y N 1.779 122.037 120.300 -0.070 0.000 2.562 195 Y HA 0.105 4.655 4.550 0.000 0.000 0.363 195 Y C 0.459 176.321 175.900 -0.063 0.000 0.991 195 Y CA -0.672 57.394 58.100 -0.057 0.000 1.121 195 Y CB 0.460 38.886 38.460 -0.057 0.000 1.159 195 Y HN 0.370 nan 8.280 nan 0.000 0.651 196 Q N 0.387 120.190 119.800 0.005 0.000 3.184 196 Q HA 0.066 4.406 4.340 0.000 0.000 0.233 196 Q C -0.080 175.929 176.000 0.014 0.000 1.222 196 Q CA 0.532 56.332 55.803 -0.005 0.000 1.166 196 Q CB 0.523 29.245 28.738 -0.026 0.000 1.409 196 Q HN 0.289 nan 8.270 nan 0.000 0.632 197 V N -0.914 119.005 119.914 0.007 0.000 3.147 197 V HA 0.324 4.444 4.120 0.000 0.000 0.306 197 V C -0.625 175.474 176.094 0.010 0.000 1.209 197 V CA -0.700 61.609 62.300 0.015 0.000 1.023 197 V CB 2.562 34.398 31.823 0.021 0.000 1.059 197 V HN 0.713 nan 8.190 nan 0.000 0.435 198 S N 2.395 118.102 115.700 0.012 0.000 2.272 198 S HA 0.500 4.970 4.470 0.000 0.000 0.207 198 S C -0.009 174.598 174.600 0.011 0.000 1.336 198 S CA -0.326 57.879 58.200 0.008 0.000 1.259 198 S CB -0.247 62.956 63.200 0.005 0.000 1.130 198 S HN 0.522 nan 8.310 nan 0.000 0.444 199 I N 1.401 121.980 120.570 0.015 0.000 3.045 199 I HA -0.053 4.117 4.170 0.000 0.000 0.288 199 I C 1.362 177.487 176.117 0.012 0.000 1.238 199 I CA 0.237 61.546 61.300 0.016 0.000 1.396 199 I CB 0.459 38.471 38.000 0.020 0.000 1.355 199 I HN 0.303 nan 8.210 nan 0.000 0.601 200 Q N 1.055 120.863 119.800 0.012 0.000 2.418 200 Q HA 0.152 4.492 4.340 0.000 0.000 0.176 200 Q C 0.456 176.462 176.000 0.010 0.000 0.747 200 Q CA 0.898 56.707 55.803 0.010 0.000 0.776 200 Q CB -0.052 28.691 28.738 0.009 0.000 1.118 200 Q HN 0.744 nan 8.270 nan 0.000 0.570 201 T N 2.264 116.824 114.554 0.010 0.000 4.040 201 T HA -0.184 4.166 4.350 0.000 0.000 0.341 201 T C 0.405 175.110 174.700 0.008 0.000 0.758 201 T CA 0.858 62.964 62.100 0.010 0.000 1.893 201 T CB -1.451 67.424 68.868 0.012 0.000 1.886 201 T HN 0.712 nan 8.240 nan 0.000 0.833 202 D N 0.346 120.751 120.400 0.007 0.000 2.311 202 D HA -0.156 4.484 4.640 0.000 0.000 0.204 202 D C 0.532 176.836 176.300 0.006 0.000 1.000 202 D CA 1.201 55.204 54.000 0.006 0.000 0.910 202 D CB -0.622 40.181 40.800 0.005 0.000 0.900 202 D HN 0.565 nan 8.370 nan 0.000 0.463 203 S N 0.975 116.679 115.700 0.006 0.000 3.068 203 S HA 0.262 4.732 4.470 0.000 0.000 0.358 203 S C 1.596 176.199 174.600 0.006 0.000 1.007 203 S CA 0.553 58.756 58.200 0.006 0.000 1.853 203 S CB -0.766 62.437 63.200 0.006 0.000 1.250 203 S HN 0.755 nan 8.310 nan 0.000 0.639 204 G N 3.576 112.379 108.800 0.005 0.000 5.431 204 G HA2 -0.308 3.652 3.960 0.000 0.000 0.322 204 G HA3 -0.308 3.652 3.960 0.000 0.000 0.322 204 G C -0.023 174.879 174.900 0.005 0.000 1.370 204 G CA 0.139 45.242 45.100 0.005 0.000 0.963 204 G HN 0.551 nan 8.290 nan 0.000 0.797 205 K N 2.358 122.761 120.400 0.006 0.000 2.250 205 K HA 0.417 4.737 4.320 0.000 0.000 0.280 205 K C -0.143 176.461 176.600 0.007 0.000 1.098 205 K CA 0.265 56.556 56.287 0.006 0.000 0.916 205 K CB 1.156 33.661 32.500 0.007 0.000 1.209 205 K HN 0.385 nan 8.250 nan 0.000 0.461 206 T N 2.696 117.253 114.554 0.006 0.000 3.364 206 T HA 0.223 4.573 4.350 0.000 0.000 0.323 206 T C 0.151 174.855 174.700 0.007 0.000 1.323 206 T CA -0.684 61.420 62.100 0.007 0.000 1.073 206 T CB -0.686 68.185 68.868 0.005 0.000 1.150 206 T HN 0.262 nan 8.240 nan 0.000 0.727 207 V N 3.490 123.409 119.914 0.009 0.000 2.837 207 V HA 0.937 5.057 4.120 0.000 0.000 0.310 207 V C 0.272 176.373 176.094 0.012 0.000 1.059 207 V CA -0.721 61.585 62.300 0.011 0.000 1.004 207 V CB 1.164 32.994 31.823 0.013 0.000 1.045 207 V HN 0.637 nan 8.190 nan 0.000 0.465 208 V N -0.604 119.317 119.914 0.012 0.000 3.102 208 V HA 0.814 4.934 4.120 0.000 0.000 0.312 208 V C -1.009 175.095 176.094 0.016 0.000 1.135 208 V CA -0.423 61.885 62.300 0.013 0.000 1.022 208 V CB 2.154 33.982 31.823 0.008 0.000 1.056 208 V HN 1.003 nan 8.190 nan 0.000 0.436 209 D N 0.086 120.497 120.400 0.018 0.000 2.898 209 D HA 0.558 5.198 4.640 0.000 0.000 0.266 209 D C -0.999 175.308 176.300 0.012 0.000 1.173 209 D CA -0.139 53.874 54.000 0.021 0.000 1.078 209 D CB 1.966 42.787 40.800 0.036 0.000 1.326 209 D HN 0.840 nan 8.370 nan 0.000 0.622 210 T N 0.479 115.039 114.554 0.010 0.000 3.011 210 T HA 0.577 4.927 4.350 0.000 0.000 0.303 210 T C -1.162 173.500 174.700 -0.064 0.000 0.997 210 T CA -0.475 61.614 62.100 -0.017 0.000 1.007 210 T CB 0.365 69.222 68.868 -0.019 0.000 1.017 210 T HN 0.229 nan 8.240 nan 0.000 0.443 211 I N 7.418 127.926 120.570 -0.102 0.000 2.562 211 I HA 0.574 4.744 4.170 0.000 0.000 0.301 211 I C -2.066 173.873 176.117 -0.297 0.000 1.003 211 I CA -2.759 58.383 61.300 -0.263 0.000 1.127 211 I CB 2.894 40.815 38.000 -0.133 0.000 1.304 211 I HN 0.495 nan 8.210 nan 0.000 0.446 212 P HA 0.277 nan 4.420 nan 0.000 0.284 212 P C -1.189 175.999 177.300 -0.187 0.000 1.292 212 P CA -0.450 62.455 63.100 -0.325 0.000 0.800 212 P CB 0.971 32.407 31.700 -0.439 0.000 1.188 213 A N -1.063 121.719 122.820 -0.064 0.000 2.351 213 A HA 0.576 4.896 4.320 0.000 0.000 0.257 213 A C 1.120 178.608 177.584 -0.160 0.000 1.087 213 A CA 0.671 52.611 52.037 -0.162 0.000 0.798 213 A CB -0.874 18.148 19.000 0.036 0.000 1.033 213 A HN 0.845 nan 8.150 nan 0.000 0.488 214 G N 0.594 109.256 108.800 -0.229 0.000 3.102 214 G HA2 -0.148 3.812 3.960 0.000 0.000 0.200 214 G HA3 -0.148 3.812 3.960 0.000 0.000 0.200 214 G C -2.234 172.612 174.900 -0.090 0.000 1.685 214 G CA -0.085 44.950 45.100 -0.108 0.000 1.299 214 G HN 0.948 nan 8.290 nan 0.000 0.576 215 P HA 0.392 nan 4.420 nan 0.000 0.271 215 P C -0.209 177.059 177.300 -0.054 0.000 1.226 215 P CA 0.349 63.450 63.100 0.002 0.000 0.765 215 P CB 1.174 32.942 31.700 0.112 0.000 0.835 216 E N 2.313 122.492 120.200 -0.035 0.000 2.392 216 E HA 0.277 4.627 4.350 0.000 0.000 0.256 216 E C 0.201 176.793 176.600 -0.013 0.000 1.145 216 E CA -0.376 55.999 56.400 -0.041 0.000 0.929 216 E CB 0.513 30.200 29.700 -0.022 0.000 0.998 216 E HN 0.439 nan 8.360 nan 0.000 0.442 217 L N 2.216 123.434 121.223 -0.008 0.000 2.331 217 L HA 0.433 4.773 4.340 0.000 0.000 0.275 217 L C 1.315 178.194 176.870 0.015 0.000 1.022 217 L CA -0.467 54.380 54.840 0.012 0.000 0.812 217 L CB 1.104 43.175 42.059 0.020 0.000 1.257 217 L HN 0.547 nan 8.230 nan 0.000 0.435 218 I N -0.631 119.951 120.570 0.020 0.000 3.518 218 I HA 0.302 4.472 4.170 0.000 0.000 0.260 218 I C 0.224 176.352 176.117 0.019 0.000 1.148 218 I CA -0.037 61.273 61.300 0.018 0.000 1.440 218 I CB 0.676 38.687 38.000 0.018 0.000 1.485 218 I HN 0.247 nan 8.210 nan 0.000 0.456 219 V N 0.900 120.827 119.914 0.021 0.000 3.019 219 V HA 0.701 4.821 4.120 0.000 0.000 0.317 219 V C -0.164 175.943 176.094 0.022 0.000 1.094 219 V CA -0.194 62.118 62.300 0.020 0.000 1.000 219 V CB 1.536 33.370 31.823 0.018 0.000 1.060 219 V HN 0.569 nan 8.190 nan 0.000 0.443 220 S N -0.601 115.112 115.700 0.020 0.000 4.226 220 S HA 0.180 4.650 4.470 0.000 0.000 0.206 220 S C -0.541 174.069 174.600 0.018 0.000 1.207 220 S CA -0.511 57.701 58.200 0.021 0.000 1.174 220 S CB -0.058 63.155 63.200 0.022 0.000 1.984 220 S HN 0.901 nan 8.310 nan 0.000 0.668 221 E N 1.875 122.085 120.200 0.016 0.000 2.485 221 E HA 0.248 4.598 4.350 0.000 0.000 0.266 221 E C 1.175 177.782 176.600 0.012 0.000 1.090 221 E CA 1.035 57.443 56.400 0.014 0.000 0.987 221 E CB -0.636 29.072 29.700 0.012 0.000 0.974 221 E HN 1.197 nan 8.360 nan 0.000 0.455 222 G N 2.184 110.991 108.800 0.011 0.000 2.458 222 G HA2 -0.366 3.594 3.960 0.000 0.000 0.237 222 G HA3 -0.366 3.594 3.960 0.000 0.000 0.237 222 G C 0.463 175.369 174.900 0.010 0.000 1.113 222 G CA 1.199 46.305 45.100 0.010 0.000 0.655 222 G HN 0.962 nan 8.290 nan 0.000 0.513 223 Q N -3.477 116.330 119.800 0.011 0.000 2.922 223 Q HA 0.688 5.028 4.340 0.000 0.000 0.392 223 Q C 0.681 176.689 176.000 0.013 0.000 0.689 223 Q CA 0.135 55.945 55.803 0.011 0.000 0.905 223 Q CB 0.564 29.308 28.738 0.011 0.000 1.222 223 Q HN 2.042 nan 8.270 nan 0.000 0.432 224 A N -0.483 122.345 122.820 0.014 0.000 3.091 224 A HA -0.095 4.225 4.320 0.000 0.000 0.271 224 A C 0.495 178.089 177.584 0.016 0.000 1.400 224 A CA 0.562 52.608 52.037 0.016 0.000 0.757 224 A CB -2.339 16.672 19.000 0.018 0.000 1.032 224 A HN 0.539 nan 8.150 nan 0.000 0.519 225 V N -0.163 119.760 119.914 0.014 0.000 2.232 225 V HA -0.046 4.074 4.120 0.000 0.000 0.239 225 V C 1.930 178.033 176.094 0.014 0.000 1.040 225 V CA 2.304 64.612 62.300 0.013 0.000 0.996 225 V CB -0.799 31.030 31.823 0.011 0.000 0.638 225 V HN 1.203 nan 8.190 nan 0.000 0.453 226 K N -0.376 120.032 120.400 0.013 0.000 6.935 226 K HA -0.323 3.997 4.320 0.000 0.000 0.336 226 K C 0.310 176.918 176.600 0.013 0.000 0.625 226 K CA 1.955 58.250 56.287 0.013 0.000 1.145 226 K CB -1.530 30.979 32.500 0.016 0.000 0.792 226 K HN 1.292 nan 8.250 nan 0.000 0.936 227 A N -0.512 122.317 122.820 0.015 0.000 1.990 227 A HA 0.471 4.791 4.320 0.000 0.000 0.232 227 A C 0.521 178.114 177.584 0.016 0.000 2.680 227 A CA 0.729 52.775 52.037 0.014 0.000 2.041 227 A CB -0.560 18.447 19.000 0.011 0.000 0.411 227 A HN 1.887 nan 8.150 nan 0.000 0.918 228 G N -0.235 108.577 108.800 0.020 0.000 2.314 228 G HA2 -0.048 3.912 3.960 0.000 0.000 0.292 228 G HA3 -0.048 3.912 3.960 0.000 0.000 0.292 228 G C -0.051 174.865 174.900 0.026 0.000 1.059 228 G CA 1.240 46.355 45.100 0.025 0.000 0.982 228 G HN 1.144 nan 8.290 nan 0.000 0.505 229 E N -0.560 119.655 120.200 0.025 0.000 2.493 229 E HA 0.813 5.163 4.350 0.000 0.000 0.243 229 E C 0.940 177.558 176.600 0.030 0.000 0.875 229 E CA 0.190 56.604 56.400 0.023 0.000 0.872 229 E CB 0.543 30.253 29.700 0.016 0.000 1.476 229 E HN 1.623 nan 8.360 nan 0.000 0.394 230 A N 1.485 124.320 122.820 0.025 0.000 2.062 230 A HA -0.150 4.170 4.320 0.000 0.000 0.330 230 A C 1.207 178.819 177.584 0.046 0.000 0.781 230 A CA 0.788 52.843 52.037 0.031 0.000 1.457 230 A CB -0.932 18.082 19.000 0.024 0.000 0.630 230 A HN 0.557 nan 8.150 nan 0.000 0.241 231 L N 3.067 124.330 121.223 0.068 0.000 1.943 231 L HA -0.000 4.340 4.340 0.000 0.000 0.215 231 L C 1.251 178.159 176.870 0.063 0.000 1.074 231 L CA 2.922 57.815 54.840 0.088 0.000 0.759 231 L CB -2.589 39.561 42.059 0.151 0.000 0.888 231 L HN 1.402 nan 8.230 nan 0.000 0.433 232 T N -3.707 110.883 114.554 0.060 0.000 5.355 232 T HA 0.192 4.542 4.350 0.000 0.000 0.331 232 T C -0.001 174.721 174.700 0.038 0.000 0.922 232 T CA 0.070 62.195 62.100 0.041 0.000 0.405 232 T CB -1.867 67.022 68.868 0.036 0.000 0.521 232 T HN 0.779 nan 8.240 nan 0.000 0.260 233 N N 0.418 119.146 118.700 0.047 0.000 5.138 233 N HA 0.090 4.830 4.740 0.000 0.000 0.189 233 N C -2.302 173.238 175.510 0.049 0.000 1.111 233 N CA -0.479 52.594 53.050 0.040 0.000 0.891 233 N CB 0.741 39.247 38.487 0.030 0.000 1.562 233 N HN 0.186 nan 8.380 nan 0.000 0.570 234 N N 2.713 121.431 118.700 0.031 0.000 2.573 234 N HA 0.289 5.029 4.740 0.000 0.000 0.262 234 N C -2.210 173.309 175.510 0.016 0.000 1.029 234 N CA -1.521 51.541 53.050 0.020 0.000 0.882 234 N CB 1.584 40.072 38.487 0.002 0.000 1.204 234 N HN 0.436 nan 8.380 nan 0.000 0.519 235 P HA 0.014 nan 4.420 nan 0.000 0.245 235 P C -0.027 177.270 177.300 -0.006 0.000 1.212 235 P CA -0.011 63.099 63.100 0.017 0.000 0.774 235 P CB 0.151 31.873 31.700 0.036 0.000 0.999 236 N N 1.569 120.256 118.700 -0.022 0.000 2.440 236 N HA 0.054 4.794 4.740 0.000 0.000 0.265 236 N C 0.847 176.327 175.510 -0.051 0.000 1.239 236 N CA 0.183 53.202 53.050 -0.052 0.000 0.909 236 N CB 0.456 38.904 38.487 -0.065 0.000 1.066 236 N HN -0.125 nan 8.380 nan 0.000 0.474 237 V N 0.629 120.497 119.914 -0.077 0.000 3.398 237 V HA 0.614 4.734 4.120 0.000 0.000 0.298 237 V C 0.701 176.675 176.094 -0.200 0.000 1.496 237 V CA 0.162 62.404 62.300 -0.096 0.000 1.044 237 V CB 0.050 31.832 31.823 -0.068 0.000 0.880 237 V HN 0.516 nan 8.190 nan 0.000 0.443 238 G N -1.325 107.369 108.800 -0.176 0.000 2.694 238 G HA2 0.812 4.772 3.960 0.000 0.000 0.290 238 G HA3 0.812 4.772 3.960 0.000 0.000 0.290 238 G C -0.616 174.237 174.900 -0.078 0.000 1.386 238 G CA -0.260 44.719 45.100 -0.201 0.000 0.872 238 G HN 0.901 nan 8.290 nan 0.000 0.475 239 G N -1.440 107.346 108.800 -0.023 0.000 2.548 239 G HA2 0.544 4.504 3.960 0.000 0.000 0.301 239 G HA3 0.544 4.504 3.960 0.000 0.000 0.301 239 G C -1.754 173.240 174.900 0.156 0.000 1.349 239 G CA -0.749 44.405 45.100 0.090 0.000 0.792 239 G HN 0.714 nan 8.290 nan 0.000 0.481 240 F N 0.554 120.511 119.950 0.012 0.000 2.380 240 F HA 0.720 5.247 4.527 0.000 0.000 0.325 240 F C 0.592 176.380 175.800 -0.021 0.000 1.136 240 F CA 0.174 58.159 58.000 -0.025 0.000 1.171 240 F CB 1.713 40.696 39.000 -0.030 0.000 1.230 240 F HN 0.736 nan 8.300 nan 0.000 0.554 241 G N 3.800 112.146 108.800 -0.757 0.000 2.759 241 G HA2 0.491 4.451 3.960 0.000 0.000 0.297 241 G HA3 0.491 4.451 3.960 0.000 0.000 0.297 241 G C -2.116 172.302 174.900 -0.803 0.000 1.434 241 G CA -0.840 43.926 45.100 -0.556 0.000 0.980 241 G HN 0.626 nan 8.290 nan 0.000 0.531 242 Q N 0.011 119.498 119.800 -0.520 0.000 2.378 242 Q HA 0.732 5.072 4.340 0.000 0.000 0.276 242 Q C -1.609 174.270 176.000 -0.201 0.000 1.083 242 Q CA -0.989 54.587 55.803 -0.378 0.000 0.856 242 Q CB 3.019 31.613 28.738 -0.241 0.000 1.383 242 Q HN 0.530 nan 8.270 nan 0.000 0.458 243 D N -0.290 120.025 120.400 -0.142 0.000 2.787 243 D HA 0.224 4.864 4.640 0.000 0.000 0.215 243 D C -1.792 174.447 176.300 -0.102 0.000 1.246 243 D CA -0.309 53.625 54.000 -0.109 0.000 0.798 243 D CB 1.534 42.269 40.800 -0.109 0.000 1.649 243 D HN 0.357 nan 8.370 nan 0.000 0.507 244 D N 1.098 121.434 120.400 -0.106 0.000 2.414 244 D HA 0.669 5.309 4.640 0.000 0.000 0.241 244 D C -0.349 175.852 176.300 -0.165 0.000 1.008 244 D CA -0.462 53.439 54.000 -0.164 0.000 1.001 244 D CB 2.162 42.865 40.800 -0.162 0.000 1.277 244 D HN 0.317 nan 8.370 nan 0.000 0.538 245 T N -1.232 113.195 114.554 -0.212 0.000 2.658 245 T HA 0.356 4.706 4.350 0.000 0.000 0.305 245 T C -2.136 172.456 174.700 -0.180 0.000 1.551 245 T CA -0.659 61.342 62.100 -0.165 0.000 0.985 245 T CB 1.564 70.348 68.868 -0.140 0.000 1.731 245 T HN 0.552 nan 8.240 nan 0.000 0.486 246 E N 1.406 121.524 120.200 -0.136 0.000 2.390 246 E HA 0.662 5.012 4.350 0.000 0.000 0.277 246 E C -1.623 174.917 176.600 -0.099 0.000 0.939 246 E CA -0.885 55.446 56.400 -0.115 0.000 0.769 246 E CB 2.242 31.888 29.700 -0.090 0.000 1.251 246 E HN 0.771 nan 8.360 nan 0.000 0.450 247 I N 1.146 121.670 120.570 -0.077 0.000 2.769 247 I HA 0.406 4.576 4.170 0.000 0.000 0.298 247 I C -1.492 174.648 176.117 0.038 0.000 1.128 247 I CA -1.095 60.164 61.300 -0.069 0.000 1.031 247 I CB 2.135 40.043 38.000 -0.154 0.000 1.235 247 I HN 0.402 nan 8.210 nan 0.000 0.423 248 V N 7.607 127.548 119.914 0.046 0.000 2.370 248 V HA 0.272 4.392 4.120 0.000 0.000 0.279 248 V C 0.155 176.364 176.094 0.192 0.000 1.029 248 V CA -0.580 61.794 62.300 0.123 0.000 0.870 248 V CB 1.435 33.298 31.823 0.066 0.000 0.984 248 V HN 0.527 nan 8.190 nan 0.000 0.451 249 L N 5.539 126.963 121.223 0.335 0.000 2.433 249 L HA 0.278 4.618 4.340 0.000 0.000 0.284 249 L C 0.183 177.302 176.870 0.415 0.000 1.120 249 L CA -0.083 54.975 54.840 0.364 0.000 0.879 249 L CB 0.477 42.765 42.059 0.382 0.000 1.232 249 L HN 0.660 nan 8.230 nan 0.000 0.454 250 Q N 2.642 122.606 119.800 0.274 0.000 2.235 250 Q HA 0.138 4.478 4.340 0.000 0.000 0.250 250 Q C -0.792 175.277 176.000 0.114 0.000 0.909 250 Q CA -0.288 55.615 55.803 0.166 0.000 0.910 250 Q CB 1.900 30.679 28.738 0.067 0.000 1.223 250 Q HN 0.438 nan 8.270 nan 0.000 0.432 251 D N 4.300 124.535 120.400 -0.274 0.000 2.428 251 D HA 0.158 4.798 4.640 0.000 0.000 0.221 251 D C -1.541 174.643 176.300 -0.194 0.000 1.123 251 D CA -2.037 51.645 54.000 -0.530 0.000 0.869 251 D CB 1.080 41.114 40.800 -1.277 0.000 1.032 251 D HN 0.184 nan 8.370 nan 0.000 0.506 252 P HA -0.224 nan 4.420 nan 0.000 0.218 252 P C 1.062 178.345 177.300 -0.028 0.000 1.146 252 P CA 0.824 63.910 63.100 -0.024 0.000 0.820 252 P CB 0.499 32.203 31.700 0.007 0.000 0.778 253 N N 0.101 118.782 118.700 -0.031 0.000 2.104 253 N HA -0.144 4.596 4.740 0.000 0.000 0.190 253 N C 1.979 177.558 175.510 0.115 0.000 1.024 253 N CA 1.228 54.306 53.050 0.047 0.000 0.853 253 N CB -0.436 38.080 38.487 0.047 0.000 1.008 253 N HN 0.045 nan 8.380 nan 0.000 0.424 254 R N -0.463 120.033 120.500 -0.007 0.000 2.073 254 R HA -0.059 4.281 4.340 0.000 0.000 0.234 254 R C 2.082 178.422 176.300 0.067 0.000 1.134 254 R CA 1.349 57.461 56.100 0.019 0.000 0.952 254 R CB -0.464 29.778 30.300 -0.097 0.000 0.850 254 R HN 0.090 nan 8.270 nan 0.000 0.433 255 V N 1.684 121.607 119.914 0.015 0.000 2.261 255 V HA -0.312 3.808 4.120 0.000 0.000 0.246 255 V C 2.433 178.534 176.094 0.011 0.000 1.047 255 V CA 1.981 64.290 62.300 0.014 0.000 1.015 255 V CB -0.653 31.165 31.823 -0.009 0.000 0.642 255 V HN 0.370 nan 8.190 nan 0.000 0.446 256 K N -0.723 119.652 120.400 -0.041 0.000 2.000 256 K HA -0.289 4.031 4.320 0.000 0.000 0.218 256 K C 2.020 178.510 176.600 -0.183 0.000 1.053 256 K CA 2.730 58.914 56.287 -0.172 0.000 0.946 256 K CB -0.459 31.847 32.500 -0.323 0.000 0.723 256 K HN 0.535 nan 8.250 nan 0.000 0.446 257 W N 1.187 122.488 121.300 0.001 0.000 2.363 257 W HA -0.194 4.466 4.660 0.000 0.000 0.296 257 W C 2.465 179.018 176.519 0.058 0.000 1.212 257 W CA 1.391 58.747 57.345 0.019 0.000 1.260 257 W CB -0.387 29.063 29.460 -0.016 0.000 1.131 257 W HN 0.380 nan 8.180 nan 0.000 0.530 258 M N -0.700 119.045 119.600 0.242 0.000 2.229 258 M HA -0.057 4.423 4.480 0.000 0.000 0.264 258 M C 1.503 177.915 176.300 0.187 0.000 1.063 258 M CA 1.848 57.270 55.300 0.204 0.000 1.114 258 M CB -1.168 31.504 32.600 0.121 0.000 1.387 258 M HN 0.026 nan 8.290 nan 0.000 0.420 259 I N 0.589 121.216 120.570 0.096 0.000 2.500 259 I HA -0.084 4.086 4.170 0.000 0.000 0.252 259 I C 2.662 178.801 176.117 0.037 0.000 1.142 259 I CA 0.859 62.184 61.300 0.042 0.000 1.451 259 I CB -0.754 37.239 38.000 -0.012 0.000 1.093 259 I HN 0.512 nan 8.210 nan 0.000 0.430 260 A N 1.115 123.957 122.820 0.037 0.000 1.858 260 A HA -0.258 4.062 4.320 0.000 0.000 0.216 260 A C 2.273 179.941 177.584 0.140 0.000 1.190 260 A CA 1.397 53.449 52.037 0.025 0.000 0.617 260 A CB -1.061 17.906 19.000 -0.056 0.000 0.827 260 A HN 0.427 nan 8.150 nan 0.000 0.443 261 F N 0.157 120.155 119.950 0.080 0.000 2.069 261 F HA -0.231 4.296 4.527 0.000 0.000 0.298 261 F C 1.972 177.796 175.800 0.040 0.000 1.113 261 F CA 1.899 59.947 58.000 0.081 0.000 1.214 261 F CB -0.219 38.839 39.000 0.096 0.000 0.978 261 F HN 0.177 nan 8.300 nan 0.000 0.474 262 I N 0.551 121.131 120.570 0.015 0.000 2.185 262 I HA -0.400 3.770 4.170 0.000 0.000 0.246 262 I C 2.532 178.558 176.117 -0.153 0.000 1.088 262 I CA 1.399 62.630 61.300 -0.116 0.000 1.347 262 I CB -0.991 37.010 38.000 0.001 0.000 1.041 262 I HN 0.352 nan 8.210 nan 0.000 0.415 263 C N -0.668 118.580 119.300 -0.086 0.000 2.440 263 C HA -0.100 4.360 4.460 0.000 0.000 0.278 263 C C 2.747 177.673 174.990 -0.105 0.000 1.295 263 C CA 0.284 59.255 59.018 -0.079 0.000 1.738 263 C CB -1.040 26.672 27.740 -0.047 0.000 1.987 263 C HN 0.506 nan 8.230 nan 0.000 0.492 264 L N 0.546 121.692 121.223 -0.127 0.000 2.093 264 L HA -0.104 4.236 4.340 0.000 0.000 0.208 264 L C 2.499 179.245 176.870 -0.208 0.000 1.085 264 L CA 1.486 56.251 54.840 -0.125 0.000 0.755 264 L CB -0.338 41.678 42.059 -0.072 0.000 0.904 264 L HN 0.201 nan 8.230 nan 0.000 0.435 265 V N 0.296 119.989 119.914 -0.368 0.000 2.237 265 V HA -0.366 3.755 4.120 0.000 0.000 0.245 265 V C 2.552 178.536 176.094 -0.185 0.000 1.046 265 V CA 2.309 64.399 62.300 -0.351 0.000 1.007 265 V CB -0.402 31.130 31.823 -0.486 0.000 0.638 265 V HN 0.415 nan 8.190 nan 0.000 0.445 266 M N -0.902 118.607 119.600 -0.152 0.000 2.106 266 M HA -0.239 4.241 4.480 0.000 0.000 0.259 266 M C 2.183 178.438 176.300 -0.075 0.000 1.068 266 M CA 1.896 57.140 55.300 -0.094 0.000 1.100 266 M CB -0.574 31.980 32.600 -0.075 0.000 1.351 266 M HN 0.337 nan 8.290 nan 0.000 0.404 267 L N 0.512 121.688 121.223 -0.078 0.000 2.046 267 L HA -0.065 4.275 4.340 0.000 0.000 0.208 267 L C 2.530 179.369 176.870 -0.052 0.000 1.077 267 L CA 2.119 56.925 54.840 -0.057 0.000 0.747 267 L CB -0.887 41.141 42.059 -0.051 0.000 0.896 267 L HN 0.220 nan 8.230 nan 0.000 0.432 268 A N -1.463 121.317 122.820 -0.068 0.000 2.067 268 A HA -0.205 4.115 4.320 0.000 0.000 0.219 268 A C 2.130 179.686 177.584 -0.047 0.000 1.158 268 A CA 1.585 53.589 52.037 -0.054 0.000 0.661 268 A CB -0.413 18.547 19.000 -0.067 0.000 0.801 268 A HN 0.677 nan 8.150 nan 0.000 0.452 269 Q N -1.164 118.603 119.800 -0.055 0.000 2.062 269 Q HA -0.035 4.305 4.340 0.000 0.000 0.196 269 Q C 2.077 178.057 176.000 -0.033 0.000 0.967 269 Q CA 1.085 56.862 55.803 -0.043 0.000 0.832 269 Q CB -0.351 28.357 28.738 -0.049 0.000 0.899 269 Q HN 0.566 nan 8.270 nan 0.000 0.442 270 L N 0.589 121.792 121.223 -0.034 0.000 1.997 270 L HA -0.257 4.083 4.340 0.000 0.000 0.216 270 L C 2.165 179.022 176.870 -0.021 0.000 1.074 270 L CA 1.900 56.724 54.840 -0.027 0.000 0.763 270 L CB -0.382 41.660 42.059 -0.027 0.000 0.890 270 L HN 0.211 nan 8.230 nan 0.000 0.434 271 M N -1.169 118.418 119.600 -0.021 0.000 2.267 271 M HA -0.187 4.293 4.480 0.000 0.000 0.263 271 M C 2.046 178.338 176.300 -0.014 0.000 1.063 271 M CA 1.570 56.861 55.300 -0.016 0.000 1.090 271 M CB -0.705 31.886 32.600 -0.015 0.000 1.392 271 M HN 0.299 nan 8.290 nan 0.000 0.422 272 L N -0.627 120.586 121.223 -0.017 0.000 2.007 272 L HA -0.181 4.159 4.340 0.000 0.000 0.205 272 L C 2.232 179.094 176.870 -0.012 0.000 1.073 272 L CA 1.147 55.979 54.840 -0.014 0.000 0.744 272 L CB -0.619 41.431 42.059 -0.015 0.000 0.898 272 L HN 0.356 nan 8.230 nan 0.000 0.435 273 I N -1.999 118.563 120.570 -0.014 0.000 2.361 273 I HA -0.249 3.921 4.170 0.000 0.000 0.251 273 I C 2.171 178.281 176.117 -0.010 0.000 1.133 273 I CA 1.529 62.822 61.300 -0.012 0.000 1.413 273 I CB -0.639 37.354 38.000 -0.013 0.000 1.073 273 I HN 0.097 nan 8.210 nan 0.000 0.424 274 L N 0.408 121.625 121.223 -0.011 0.000 1.948 274 L HA -0.159 4.181 4.340 0.000 0.000 0.212 274 L C 2.792 179.657 176.870 -0.008 0.000 1.074 274 L CA 1.817 56.651 54.840 -0.010 0.000 0.753 274 L CB -0.935 41.117 42.059 -0.011 0.000 0.888 274 L HN 0.297 nan 8.230 nan 0.000 0.432 275 K N 0.784 121.180 120.400 -0.008 0.000 1.973 275 K HA -0.218 4.102 4.320 0.000 0.000 0.212 275 K C 2.033 178.630 176.600 -0.006 0.000 1.047 275 K CA 1.644 57.927 56.287 -0.006 0.000 0.937 275 K CB -0.159 32.338 32.500 -0.006 0.000 0.721 275 K HN -0.056 nan 8.250 nan 0.000 0.440 276 K N 1.135 121.532 120.400 -0.006 0.000 1.994 276 K HA -0.157 4.163 4.320 0.000 0.000 0.229 276 K C 2.131 178.728 176.600 -0.005 0.000 1.007 276 K CA 2.093 58.377 56.287 -0.005 0.000 1.072 276 K CB -0.431 32.066 32.500 -0.006 0.000 0.735 276 K HN 0.126 nan 8.250 nan 0.000 0.461 277 K N 0.115 120.512 120.400 -0.006 0.000 1.988 277 K HA -0.226 4.094 4.320 0.000 0.000 0.221 277 K C 2.025 178.621 176.600 -0.005 0.000 1.053 277 K CA 2.093 58.377 56.287 -0.005 0.000 0.959 277 K CB -0.337 32.159 32.500 -0.006 0.000 0.728 277 K HN 0.307 nan 8.250 nan 0.000 0.447 278 Q N 0.225 120.021 119.800 -0.006 0.000 2.308 278 Q HA -0.123 4.217 4.340 0.000 0.000 0.209 278 Q C 1.085 177.082 176.000 -0.005 0.000 0.985 278 Q CA 0.968 56.768 55.803 -0.006 0.000 0.881 278 Q CB -0.164 28.570 28.738 -0.006 0.000 0.917 278 Q HN 0.143 nan 8.270 nan 0.000 0.443 279 V N 3.041 122.952 119.914 -0.005 0.000 2.838 279 V HA 0.012 4.132 4.120 0.000 0.000 0.356 279 V C 1.309 177.401 176.094 -0.004 0.000 1.302 279 V CA 0.085 62.382 62.300 -0.004 0.000 1.495 279 V CB -0.416 31.404 31.823 -0.004 0.000 1.505 279 V HN 0.365 nan 8.190 nan 0.000 0.574 280 E N -0.403 119.795 120.200 -0.004 0.000 2.463 280 E HA 0.010 4.360 4.350 0.000 0.000 0.193 280 E C 1.186 177.784 176.600 -0.003 0.000 1.041 280 E CA -0.258 56.140 56.400 -0.003 0.000 0.879 280 E CB 0.231 29.929 29.700 -0.003 0.000 0.997 280 E HN 0.377 nan 8.360 nan 0.000 0.478 281 K N 0.972 121.370 120.400 -0.003 0.000 2.103 281 K HA -0.111 4.209 4.320 0.000 0.000 0.207 281 K C 1.961 178.559 176.600 -0.002 0.000 1.048 281 K CA 1.201 57.486 56.287 -0.003 0.000 0.930 281 K CB -0.505 31.993 32.500 -0.003 0.000 0.716 281 K HN -0.010 nan 8.250 nan 0.000 0.444 282 V N 1.229 121.142 119.914 -0.002 0.000 2.223 282 V HA -0.366 3.754 4.120 0.000 0.000 0.253 282 V C 2.333 178.426 176.094 -0.002 0.000 1.061 282 V CA 2.090 64.389 62.300 -0.002 0.000 1.035 282 V CB -0.478 31.344 31.823 -0.002 0.000 0.653 282 V HN 0.435 nan 8.190 nan 0.000 0.454 283 Q N -1.143 118.656 119.800 -0.002 0.000 2.331 283 Q HA 0.099 4.439 4.340 0.000 0.000 0.203 283 Q C 2.191 178.190 176.000 -0.002 0.000 0.944 283 Q CA 1.017 56.819 55.803 -0.002 0.000 0.892 283 Q CB -0.179 28.558 28.738 -0.002 0.000 0.983 283 Q HN 0.698 nan 8.270 nan 0.000 0.482 284 A N 0.384 123.203 122.820 -0.002 0.000 2.259 284 A HA 0.015 4.335 4.320 0.000 0.000 0.212 284 A C 1.913 179.496 177.584 -0.002 0.000 1.178 284 A CA 1.229 53.265 52.037 -0.002 0.000 0.734 284 A CB -0.228 18.771 19.000 -0.002 0.000 0.774 284 A HN 0.324 nan 8.150 nan 0.000 0.481 285 A N -0.423 122.396 122.820 -0.002 0.000 1.997 285 A HA 0.257 4.577 4.320 0.000 0.000 0.212 285 A C 1.100 178.683 177.584 -0.002 0.000 1.178 285 A CA 0.916 52.952 52.037 -0.002 0.000 0.698 285 A CB 0.033 19.032 19.000 -0.002 0.000 0.842 285 A HN 0.598 nan 8.150 nan 0.000 0.458 286 E N 0.000 120.199 120.200 -0.002 0.000 2.725 286 E HA 0.000 4.350 4.350 0.000 0.000 0.291 286 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 286 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 286 E HN 0.000 nan 8.360 nan 0.000 0.440