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 3i1q_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.894 174.900 -0.010 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 2 Q N 1.137 120.926 119.800 -0.017 0.000 2.656 2 Q HA 0.480 4.820 4.340 -0.000 0.000 0.389 2 Q C -0.317 175.662 176.000 -0.035 0.000 0.883 2 Q CA -0.703 55.087 55.803 -0.022 0.000 1.056 2 Q CB 1.194 29.918 28.738 -0.024 0.000 1.391 2 Q HN 0.254 nan 8.270 nan 0.000 0.399 3 K N 0.441 120.822 120.400 -0.031 0.000 2.601 3 K HA 0.356 4.676 4.320 -0.000 0.000 0.249 3 K C -1.152 175.426 176.600 -0.038 0.000 0.966 3 K CA -0.751 55.505 56.287 -0.052 0.000 0.827 3 K CB 2.780 35.257 32.500 -0.040 0.000 1.178 3 K HN 0.209 nan 8.250 nan 0.000 0.437 4 V N 3.603 123.486 119.914 -0.052 0.000 2.572 4 V HA 0.025 4.145 4.120 -0.000 0.000 0.291 4 V C 0.229 176.332 176.094 0.016 0.000 1.039 4 V CA -0.070 62.221 62.300 -0.014 0.000 1.055 4 V CB 0.021 31.828 31.823 -0.027 0.000 0.969 4 V HN 0.744 nan 8.190 nan 0.000 0.482 5 H N 9.798 128.833 119.070 -0.059 0.000 3.248 5 H HA 0.063 4.619 4.556 -0.000 0.000 0.258 5 H C -1.243 174.027 175.328 -0.097 0.000 0.923 5 H CA -0.858 55.144 56.048 -0.077 0.000 1.416 5 H CB 0.999 30.758 29.762 -0.004 0.000 1.523 5 H HN 0.615 nan 8.280 nan 0.000 0.528 6 P HA -0.281 nan 4.420 nan 0.000 0.216 6 P C 1.414 178.734 177.300 0.033 0.000 1.153 6 P CA 1.180 64.310 63.100 0.050 0.000 0.858 6 P CB 0.243 31.980 31.700 0.062 0.000 0.789 7 N N 0.838 119.563 118.700 0.043 0.000 2.005 7 N HA -0.180 4.560 4.740 -0.000 0.000 0.199 7 N C 2.171 177.523 175.510 -0.263 0.000 1.054 7 N CA 2.556 55.513 53.050 -0.154 0.000 0.864 7 N CB -1.334 36.962 38.487 -0.318 0.000 1.063 7 N HN 0.100 nan 8.380 nan 0.000 0.428 8 G N 1.068 109.637 108.800 -0.385 0.000 2.469 8 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 8 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 8 G C 1.688 176.476 174.900 -0.187 0.000 1.136 8 G CA 0.992 45.908 45.100 -0.307 0.000 0.759 8 G HN 0.456 nan 8.290 nan 0.000 0.562 9 I N 0.461 120.966 120.570 -0.108 0.000 2.252 9 I HA -0.055 4.115 4.170 -0.000 0.000 0.245 9 I C 2.629 178.714 176.117 -0.054 0.000 1.102 9 I CA 0.877 62.142 61.300 -0.058 0.000 1.385 9 I CB -0.157 37.825 38.000 -0.030 0.000 1.064 9 I HN -0.037 nan 8.210 nan 0.000 0.414 10 R N 0.504 120.967 120.500 -0.062 0.000 2.092 10 R HA -0.075 4.264 4.340 -0.000 0.000 0.226 10 R C 2.155 178.412 176.300 -0.072 0.000 1.140 10 R CA 1.436 57.512 56.100 -0.040 0.000 0.910 10 R CB -1.530 28.758 30.300 -0.021 0.000 0.822 10 R HN 0.371 nan 8.270 nan 0.000 0.433 11 L N -0.833 120.283 121.223 -0.177 0.000 3.370 11 L HA -0.413 3.927 4.340 -0.000 0.000 0.202 11 L C 2.240 179.101 176.870 -0.015 0.000 4.089 11 L CA 2.125 56.771 54.840 -0.323 0.000 0.834 11 L CB -1.687 39.912 42.059 -0.766 0.000 3.243 11 L HN 0.561 nan 8.230 nan 0.000 0.493 12 G N 0.293 109.146 108.800 0.089 0.000 2.740 12 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.224 12 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.224 12 G C 0.633 175.642 174.900 0.182 0.000 1.156 12 G CA 1.710 46.964 45.100 0.256 0.000 0.766 12 G HN 0.560 nan 8.290 nan 0.000 0.623 13 I N -2.301 118.330 120.570 0.101 0.000 2.910 13 I HA 0.521 4.691 4.170 -0.000 0.000 0.310 13 I C 1.348 177.504 176.117 0.065 0.000 1.043 13 I CA -0.238 61.112 61.300 0.084 0.000 1.053 13 I CB 1.510 39.549 38.000 0.065 0.000 1.242 13 I HN 0.985 nan 8.210 nan 0.000 0.452 14 V N -0.320 119.634 119.914 0.066 0.000 3.473 14 V HA -0.253 3.867 4.120 -0.000 0.000 0.186 14 V C -0.119 176.002 176.094 0.046 0.000 0.493 14 V CA 2.002 64.337 62.300 0.058 0.000 1.050 14 V CB -2.519 29.340 31.823 0.061 0.000 1.180 14 V HN 1.182 nan 8.190 nan 0.000 1.120 15 K N 0.058 120.485 120.400 0.046 0.000 2.580 15 K HA 0.523 4.843 4.320 -0.000 0.000 0.258 15 K C -2.107 174.517 176.600 0.041 0.000 0.936 15 K CA -0.941 55.353 56.287 0.013 0.000 0.852 15 K CB 2.293 34.766 32.500 -0.044 0.000 1.329 15 K HN 0.138 nan 8.250 nan 0.000 0.430 16 P HA -0.074 nan 4.420 nan 0.000 0.214 16 P C -0.692 176.771 177.300 0.272 0.000 1.206 16 P CA 0.544 63.731 63.100 0.145 0.000 0.715 16 P CB 0.278 32.027 31.700 0.082 0.000 0.633 17 W N -0.306 120.978 121.300 -0.026 0.000 2.731 17 W HA 0.027 4.687 4.660 -0.000 0.000 0.274 17 W C 0.186 176.680 176.519 -0.042 0.000 1.118 17 W CA -0.503 56.819 57.345 -0.039 0.000 1.050 17 W CB -0.822 28.613 29.460 -0.042 0.000 0.660 17 W HN 0.117 nan 8.180 nan 0.000 0.254 18 N N 1.445 120.188 118.700 0.072 0.000 2.242 18 N HA -0.178 4.562 4.740 -0.000 0.000 0.191 18 N C 0.728 176.298 175.510 0.100 0.000 1.005 18 N CA 1.541 54.617 53.050 0.043 0.000 0.877 18 N CB 0.189 38.653 38.487 -0.037 0.000 0.983 18 N HN 0.074 nan 8.380 nan 0.000 0.439 19 S N -1.336 114.459 115.700 0.158 0.000 2.707 19 S HA 0.314 4.784 4.470 -0.000 0.000 0.312 19 S C -0.302 174.285 174.600 -0.021 0.000 1.116 19 S CA -0.658 57.597 58.200 0.091 0.000 1.078 19 S CB 1.043 64.266 63.200 0.040 0.000 0.997 19 S HN 0.101 nan 8.310 nan 0.000 0.477 20 T N 6.473 121.018 114.554 -0.015 0.000 3.374 20 T HA 0.316 4.666 4.350 -0.000 0.000 0.267 20 T C 0.086 174.778 174.700 -0.013 0.000 0.996 20 T CA -0.673 61.363 62.100 -0.108 0.000 0.977 20 T CB -0.336 68.521 68.868 -0.018 0.000 1.149 20 T HN 0.723 nan 8.240 nan 0.000 0.517 21 W N 0.314 121.659 121.300 0.075 0.000 2.169 21 W HA 0.702 5.362 4.660 -0.000 0.000 0.447 21 W C -0.695 175.925 176.519 0.168 0.000 1.829 21 W CA -1.409 55.999 57.345 0.105 0.000 2.025 21 W CB -0.033 29.486 29.460 0.098 0.000 1.542 21 W HN 0.187 nan 8.180 nan 0.000 0.727 22 F N 0.260 120.518 119.950 0.512 0.000 2.640 22 F HA 0.750 5.277 4.527 -0.000 0.000 0.324 22 F C -0.559 175.590 175.800 0.581 0.000 1.077 22 F CA -0.696 57.515 58.000 0.351 0.000 0.965 22 F CB 1.647 40.724 39.000 0.129 0.000 1.351 22 F HN 0.713 nan 8.300 nan 0.000 0.487 23 A N 2.495 124.683 122.820 -1.053 0.000 2.552 23 A HA 0.484 4.804 4.320 -0.000 0.000 0.308 23 A C -2.080 174.913 177.584 -0.984 0.000 1.114 23 A CA -0.848 50.840 52.037 -0.582 0.000 0.610 23 A CB 0.808 19.979 19.000 0.286 0.000 1.402 23 A HN 0.927 nan 8.150 nan 0.000 0.563 24 N N -1.788 116.724 118.700 -0.314 0.000 2.321 24 N HA 0.469 5.209 4.740 -0.000 0.000 0.290 24 N C 0.846 176.334 175.510 -0.038 0.000 1.212 24 N CA -0.013 52.911 53.050 -0.209 0.000 0.767 24 N CB 1.926 40.379 38.487 -0.057 0.000 1.494 24 N HN 0.544 nan 8.380 nan 0.000 0.479 25 T N 1.184 115.711 114.554 -0.045 0.000 2.635 25 T HA -0.278 4.072 4.350 -0.000 0.000 0.265 25 T C 1.498 176.257 174.700 0.099 0.000 1.058 25 T CA 1.465 63.593 62.100 0.047 0.000 1.162 25 T CB -0.246 68.634 68.868 0.020 0.000 0.859 25 T HN 0.511 nan 8.240 nan 0.000 0.449 26 K N 0.974 121.409 120.400 0.058 0.000 2.030 26 K HA -0.206 4.114 4.320 -0.000 0.000 0.222 26 K C 2.271 178.909 176.600 0.064 0.000 1.056 26 K CA 1.991 58.309 56.287 0.052 0.000 0.957 26 K CB -0.435 32.085 32.500 0.034 0.000 0.727 26 K HN 0.690 nan 8.250 nan 0.000 0.452 27 E N -0.097 120.146 120.200 0.071 0.000 2.452 27 E HA -0.050 4.300 4.350 -0.000 0.000 0.197 27 E C 1.804 178.462 176.600 0.097 0.000 1.022 27 E CA 0.065 56.495 56.400 0.050 0.000 0.890 27 E CB -0.437 29.267 29.700 0.006 0.000 0.918 27 E HN 0.198 nan 8.360 nan 0.000 0.496 28 F N 2.500 122.461 119.950 0.017 0.000 2.408 28 F HA 0.012 4.539 4.527 -0.000 0.000 0.300 28 F C 2.020 177.891 175.800 0.119 0.000 1.090 28 F CA 0.874 58.938 58.000 0.106 0.000 1.427 28 F CB 0.023 39.068 39.000 0.074 0.000 1.070 28 F HN 0.134 nan 8.300 nan 0.000 0.549 29 A N 0.028 122.891 122.820 0.071 0.000 1.850 29 A HA -0.061 4.259 4.320 -0.000 0.000 0.212 29 A C 1.896 179.454 177.584 -0.042 0.000 1.208 29 A CA 1.437 53.475 52.037 0.002 0.000 0.609 29 A CB -0.918 18.110 19.000 0.046 0.000 0.860 29 A HN 0.329 nan 8.150 nan 0.000 0.448 30 D N 0.101 120.484 120.400 -0.029 0.000 2.117 30 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 30 D C 1.730 177.979 176.300 -0.085 0.000 0.987 30 D CA 1.525 55.498 54.000 -0.046 0.000 0.829 30 D CB -0.485 40.290 40.800 -0.041 0.000 0.961 30 D HN 0.446 nan 8.370 nan 0.000 0.460 31 N N -0.219 118.405 118.700 -0.126 0.000 2.104 31 N HA -0.120 4.620 4.740 -0.000 0.000 0.190 31 N C 1.497 176.908 175.510 -0.166 0.000 1.024 31 N CA 0.455 53.357 53.050 -0.247 0.000 0.853 31 N CB -0.228 38.033 38.487 -0.377 0.000 1.008 31 N HN 0.029 nan 8.380 nan 0.000 0.424 32 L N 0.668 121.818 121.223 -0.121 0.000 2.093 32 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 32 L C 1.617 178.505 176.870 0.030 0.000 1.085 32 L CA 1.673 56.486 54.840 -0.045 0.000 0.755 32 L CB -1.266 40.598 42.059 -0.324 0.000 0.904 32 L HN 0.182 nan 8.230 nan 0.000 0.435 33 D N -1.306 119.087 120.400 -0.012 0.000 2.088 33 D HA -0.219 4.421 4.640 -0.000 0.000 0.196 33 D C 2.366 178.694 176.300 0.047 0.000 0.983 33 D CA 1.767 55.779 54.000 0.020 0.000 0.846 33 D CB -0.199 40.597 40.800 -0.006 0.000 0.992 33 D HN 0.275 nan 8.370 nan 0.000 0.448 34 S N -0.471 115.228 115.700 -0.001 0.000 2.389 34 S HA -0.308 4.162 4.470 -0.000 0.000 0.231 34 S C 1.560 176.173 174.600 0.022 0.000 1.052 34 S CA 2.158 60.352 58.200 -0.010 0.000 1.053 34 S CB -0.799 62.361 63.200 -0.066 0.000 0.886 34 S HN 0.398 nan 8.310 nan 0.000 0.456 35 D N -0.064 120.357 120.400 0.036 0.000 2.242 35 D HA -0.204 4.436 4.640 -0.000 0.000 0.193 35 D C 1.051 177.427 176.300 0.127 0.000 1.005 35 D CA 1.595 55.661 54.000 0.109 0.000 0.856 35 D CB -0.402 40.556 40.800 0.264 0.000 1.001 35 D HN 0.431 nan 8.370 nan 0.000 0.452 36 F N 0.019 120.005 119.950 0.061 0.000 2.726 36 F HA 0.239 4.766 4.527 -0.000 0.000 0.296 36 F C 1.631 177.453 175.800 0.038 0.000 1.250 36 F CA 0.303 58.333 58.000 0.051 0.000 1.434 36 F CB -0.165 38.859 39.000 0.041 0.000 1.043 36 F HN -0.046 nan 8.300 nan 0.000 0.508 37 K N -1.023 119.502 120.400 0.209 0.000 2.435 37 K HA 0.078 4.398 4.320 -0.000 0.000 0.199 37 K C 1.811 178.478 176.600 0.112 0.000 1.153 37 K CA 0.810 57.187 56.287 0.149 0.000 0.974 37 K CB 0.320 32.869 32.500 0.082 0.000 0.997 37 K HN 0.135 nan 8.250 nan 0.000 0.547 38 V N -0.762 119.196 119.914 0.074 0.000 2.878 38 V HA 0.036 4.156 4.120 -0.000 0.000 0.250 38 V C 1.759 177.920 176.094 0.113 0.000 1.075 38 V CA 0.659 63.000 62.300 0.068 0.000 1.096 38 V CB -0.314 31.517 31.823 0.013 0.000 0.724 38 V HN 0.161 nan 8.190 nan 0.000 0.467 39 R N 0.359 120.888 120.500 0.049 0.000 2.073 39 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 39 R C 2.539 178.890 176.300 0.085 0.000 1.134 39 R CA 1.852 57.946 56.100 -0.009 0.000 0.952 39 R CB -0.720 29.424 30.300 -0.259 0.000 0.850 39 R HN 0.613 nan 8.270 nan 0.000 0.433 40 Q N 0.751 120.652 119.800 0.170 0.000 2.061 40 Q HA -0.246 4.094 4.340 -0.000 0.000 0.204 40 Q C 1.944 178.027 176.000 0.138 0.000 0.984 40 Q CA 1.851 57.756 55.803 0.171 0.000 0.846 40 Q CB -0.321 28.529 28.738 0.188 0.000 0.902 40 Q HN 0.490 nan 8.270 nan 0.000 0.421 41 Y N 0.546 120.867 120.300 0.035 0.000 2.263 41 Y HA -0.169 4.381 4.550 -0.000 0.000 0.292 41 Y C 2.002 177.906 175.900 0.007 0.000 1.130 41 Y CA 1.319 59.429 58.100 0.017 0.000 1.179 41 Y CB -0.287 38.181 38.460 0.012 0.000 0.998 41 Y HN 0.211 nan 8.280 nan 0.000 0.532 42 L N 0.175 121.515 121.223 0.195 0.000 2.179 42 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 42 L C 2.266 179.124 176.870 -0.020 0.000 1.096 42 L CA 2.412 57.318 54.840 0.110 0.000 0.779 42 L CB -1.057 41.093 42.059 0.151 0.000 0.922 42 L HN 0.458 nan 8.230 nan 0.000 0.443 43 T N -4.012 110.532 114.554 -0.017 0.000 3.067 43 T HA -0.073 4.277 4.350 -0.000 0.000 0.261 43 T C 1.881 176.540 174.700 -0.068 0.000 1.110 43 T CA 0.673 62.753 62.100 -0.034 0.000 1.113 43 T CB -0.131 68.729 68.868 -0.013 0.000 0.917 43 T HN 0.231 nan 8.240 nan 0.000 0.499 44 K N 1.198 121.535 120.400 -0.104 0.000 1.985 44 K HA -0.137 4.183 4.320 -0.000 0.000 0.210 44 K C 2.389 178.889 176.600 -0.168 0.000 1.047 44 K CA 1.488 57.692 56.287 -0.139 0.000 0.932 44 K CB -0.006 32.385 32.500 -0.181 0.000 0.716 44 K HN 0.298 nan 8.250 nan 0.000 0.439 45 E N 0.955 121.004 120.200 -0.252 0.000 2.012 45 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 45 E C 1.891 178.422 176.600 -0.114 0.000 1.007 45 E CA 1.213 57.490 56.400 -0.206 0.000 0.816 45 E CB -0.413 29.136 29.700 -0.252 0.000 0.762 45 E HN 0.370 nan 8.360 nan 0.000 0.451 46 L N 1.304 122.473 121.223 -0.089 0.000 2.737 46 L HA 0.051 4.391 4.340 -0.000 0.000 0.246 46 L C 2.143 178.984 176.870 -0.047 0.000 1.153 46 L CA -0.061 54.749 54.840 -0.051 0.000 0.920 46 L CB -0.709 41.333 42.059 -0.028 0.000 1.090 46 L HN 0.031 nan 8.230 nan 0.000 0.430 47 A N 0.799 123.582 122.820 -0.060 0.000 1.908 47 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 47 A C 2.409 179.967 177.584 -0.043 0.000 1.181 47 A CA 1.633 53.638 52.037 -0.053 0.000 0.627 47 A CB -0.171 18.790 19.000 -0.064 0.000 0.818 47 A HN 0.415 nan 8.150 nan 0.000 0.445 48 K N -0.764 119.611 120.400 -0.041 0.000 2.314 48 K HA 0.224 4.544 4.320 -0.000 0.000 0.198 48 K C 1.999 178.584 176.600 -0.025 0.000 1.045 48 K CA 0.586 56.854 56.287 -0.032 0.000 0.988 48 K CB -0.114 32.368 32.500 -0.031 0.000 0.783 48 K HN 0.405 nan 8.250 nan 0.000 0.484 49 A N 1.134 123.939 122.820 -0.026 0.000 2.186 49 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 49 A C 0.969 178.545 177.584 -0.013 0.000 1.159 49 A CA 1.021 53.047 52.037 -0.018 0.000 0.680 49 A CB -0.413 18.577 19.000 -0.016 0.000 0.787 49 A HN 0.226 nan 8.150 nan 0.000 0.467 50 S N -1.675 114.015 115.700 -0.017 0.000 3.697 50 S HA -0.144 4.326 4.470 -0.000 0.000 0.388 50 S C 0.036 174.631 174.600 -0.007 0.000 0.941 50 S CA 0.423 58.614 58.200 -0.014 0.000 1.247 50 S CB -2.163 61.030 63.200 -0.012 0.000 0.904 50 S HN 1.686 nan 8.310 nan 0.000 0.518 51 V N 2.989 122.899 119.914 -0.007 0.000 2.583 51 V HA 0.702 4.822 4.120 -0.000 0.000 0.287 51 V C 1.180 177.273 176.094 -0.003 0.000 1.051 51 V CA 0.835 63.138 62.300 0.005 0.000 1.010 51 V CB 1.686 33.512 31.823 0.006 0.000 0.988 51 V HN 1.002 nan 8.190 nan 0.000 0.478 52 S N 6.210 121.915 115.700 0.009 0.000 2.503 52 S HA 0.333 4.803 4.470 -0.000 0.000 0.215 52 S C 0.662 175.233 174.600 -0.048 0.000 1.003 52 S CA 0.278 58.467 58.200 -0.018 0.000 0.910 52 S CB -0.006 63.189 63.200 -0.008 0.000 0.790 52 S HN 1.010 nan 8.310 nan 0.000 0.514 53 R N -0.147 120.334 120.500 -0.032 0.000 3.176 53 R HA 0.391 4.731 4.340 -0.000 0.000 0.284 53 R C -2.296 174.001 176.300 -0.005 0.000 0.985 53 R CA -0.483 55.570 56.100 -0.078 0.000 0.853 53 R CB 0.314 30.489 30.300 -0.207 0.000 1.309 53 R HN 0.500 nan 8.270 nan 0.000 0.528 54 I N 0.050 120.608 120.570 -0.019 0.000 2.644 54 I HA 0.582 4.752 4.170 -0.000 0.000 0.291 54 I C -1.417 174.724 176.117 0.041 0.000 1.180 54 I CA -0.973 60.357 61.300 0.050 0.000 1.040 54 I CB 2.360 40.365 38.000 0.009 0.000 1.255 54 I HN 0.231 nan 8.210 nan 0.000 0.422 55 V N 6.638 126.624 119.914 0.120 0.000 2.581 55 V HA 0.577 4.697 4.120 -0.000 0.000 0.303 55 V C 0.109 176.279 176.094 0.128 0.000 1.041 55 V CA -0.482 61.891 62.300 0.122 0.000 0.907 55 V CB 1.980 33.914 31.823 0.185 0.000 0.994 55 V HN 0.587 nan 8.190 nan 0.000 0.442 56 I N 4.432 125.098 120.570 0.161 0.000 2.569 56 I HA 0.637 4.807 4.170 -0.000 0.000 0.296 56 I C -0.727 175.611 176.117 0.368 0.000 1.028 56 I CA -0.468 60.972 61.300 0.233 0.000 1.082 56 I CB 2.210 40.379 38.000 0.281 0.000 1.264 56 I HN 0.756 nan 8.210 nan 0.000 0.429 57 E N 5.852 126.249 120.200 0.329 0.000 2.372 57 E HA 0.418 4.768 4.350 -0.000 0.000 0.279 57 E C -1.450 175.242 176.600 0.153 0.000 0.946 57 E CA -1.098 55.537 56.400 0.392 0.000 0.769 57 E CB 2.015 31.866 29.700 0.252 0.000 1.230 57 E HN 0.426 nan 8.360 nan 0.000 0.442 58 R N 2.167 122.716 120.500 0.082 0.000 2.666 58 R HA 0.311 4.651 4.340 -0.000 0.000 0.275 58 R C -2.243 174.067 176.300 0.016 0.000 1.266 58 R CA -1.894 54.143 56.100 -0.105 0.000 1.401 58 R CB 0.367 30.430 30.300 -0.394 0.000 1.145 58 R HN 0.362 nan 8.270 nan 0.000 0.581 59 P HA 0.056 nan 4.420 nan 0.000 0.264 59 P C -0.206 177.105 177.300 0.019 0.000 1.537 59 P CA 0.113 63.237 63.100 0.039 0.000 1.189 59 P CB 0.185 31.903 31.700 0.030 0.000 1.687 60 A N 4.216 127.054 122.820 0.031 0.000 1.484 60 A HA -0.197 4.123 4.320 -0.000 0.000 0.189 60 A C 0.871 178.452 177.584 -0.005 0.000 1.227 60 A CA 0.398 52.447 52.037 0.021 0.000 0.644 60 A CB -1.332 17.682 19.000 0.024 0.000 1.124 60 A HN 0.563 nan 8.150 nan 0.000 0.178 61 K N -0.939 119.449 120.400 -0.019 0.000 3.311 61 K HA -0.147 4.173 4.320 -0.000 0.000 0.270 61 K C 0.155 176.730 176.600 -0.041 0.000 0.927 61 K CA 1.509 57.775 56.287 -0.034 0.000 0.706 61 K CB -2.094 30.393 32.500 -0.021 0.000 1.418 61 K HN 2.135 nan 8.250 nan 0.000 0.459 62 S N -1.161 114.505 115.700 -0.057 0.000 2.660 62 S HA 0.730 5.200 4.470 -0.000 0.000 0.264 62 S C -1.806 172.750 174.600 -0.074 0.000 1.131 62 S CA -0.672 57.495 58.200 -0.055 0.000 0.846 62 S CB 1.299 64.481 63.200 -0.031 0.000 1.151 62 S HN 0.350 nan 8.310 nan 0.000 0.486 63 I N 1.522 122.057 120.570 -0.058 0.000 2.692 63 I HA 0.508 4.678 4.170 -0.000 0.000 0.293 63 I C 0.318 176.425 176.117 -0.017 0.000 1.200 63 I CA -0.627 60.639 61.300 -0.057 0.000 1.036 63 I CB 1.908 39.855 38.000 -0.089 0.000 1.258 63 I HN 0.857 nan 8.210 nan 0.000 0.421 64 R N 4.254 124.761 120.500 0.012 0.000 2.041 64 R HA 0.320 4.660 4.340 -0.000 0.000 0.221 64 R C -0.252 176.065 176.300 0.029 0.000 1.196 64 R CA 1.001 57.117 56.100 0.026 0.000 0.969 64 R CB 0.267 30.595 30.300 0.048 0.000 0.858 64 R HN 0.469 nan 8.270 nan 0.000 0.444 65 V N 2.152 122.097 119.914 0.051 0.000 3.964 65 V HA -0.206 3.914 4.120 -0.000 0.000 0.444 65 V C -0.742 175.379 176.094 0.046 0.000 0.680 65 V CA 0.937 63.269 62.300 0.052 0.000 1.854 65 V CB -1.657 30.186 31.823 0.032 0.000 2.264 65 V HN 0.604 nan 8.190 nan 0.000 0.491 66 T N 5.617 120.209 114.554 0.063 0.000 2.902 66 T HA 0.817 5.167 4.350 -0.000 0.000 0.280 66 T C 0.232 174.977 174.700 0.076 0.000 0.992 66 T CA -0.485 61.638 62.100 0.039 0.000 1.015 66 T CB 1.993 70.879 68.868 0.030 0.000 1.044 66 T HN 0.549 nan 8.240 nan 0.000 0.520 67 I N 1.953 122.546 120.570 0.039 0.000 2.642 67 I HA 0.148 4.318 4.170 -0.000 0.000 0.273 67 I C 0.054 176.217 176.117 0.076 0.000 1.208 67 I CA -0.668 60.687 61.300 0.091 0.000 1.037 67 I CB 0.749 38.776 38.000 0.046 0.000 1.253 67 I HN 0.670 nan 8.210 nan 0.000 0.504 68 H N 3.283 122.353 119.070 -0.001 0.000 2.871 68 H HA 0.280 4.836 4.556 -0.000 0.000 0.355 68 H C 0.209 175.533 175.328 -0.007 0.000 1.092 68 H CA 0.469 56.516 56.048 -0.002 0.000 1.420 68 H CB 1.630 31.390 29.762 -0.003 0.000 1.400 68 H HN 0.404 nan 8.280 nan 0.000 0.604 69 T N -0.545 114.067 114.554 0.097 0.000 2.827 69 T HA 0.399 4.749 4.350 -0.000 0.000 0.328 69 T C 0.190 174.909 174.700 0.031 0.000 1.598 69 T CA 0.057 62.186 62.100 0.049 0.000 1.043 69 T CB 1.195 70.077 68.868 0.025 0.000 1.447 69 T HN 0.627 nan 8.240 nan 0.000 0.491 70 A N 2.404 125.235 122.820 0.018 0.000 1.997 70 A HA 0.375 4.695 4.320 -0.000 0.000 0.212 70 A C 1.354 178.941 177.584 0.004 0.000 1.178 70 A CA 0.385 52.428 52.037 0.011 0.000 0.698 70 A CB -0.051 18.953 19.000 0.006 0.000 0.842 70 A HN 0.614 nan 8.150 nan 0.000 0.458 71 R N 0.781 121.282 120.500 0.001 0.000 2.790 71 R HA 0.230 4.569 4.340 -0.000 0.000 0.274 71 R C -1.996 174.302 176.300 -0.003 0.000 1.334 71 R CA -1.806 54.293 56.100 -0.002 0.000 1.543 71 R CB 0.806 31.104 30.300 -0.005 0.000 1.154 71 R HN 0.199 nan 8.270 nan 0.000 0.601 72 P HA -0.147 nan 4.420 nan 0.000 0.218 72 P C 1.191 178.488 177.300 -0.006 0.000 1.148 72 P CA 1.443 64.539 63.100 -0.006 0.000 0.822 72 P CB 0.269 31.964 31.700 -0.009 0.000 0.784 73 G N 1.262 110.059 108.800 -0.006 0.000 2.586 73 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 73 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 73 G C 1.576 176.473 174.900 -0.006 0.000 1.216 73 G CA 0.710 45.807 45.100 -0.006 0.000 0.786 73 G HN 0.342 nan 8.290 nan 0.000 0.583 74 I N 1.093 121.659 120.570 -0.006 0.000 3.010 74 I HA -0.089 4.081 4.170 -0.000 0.000 0.271 74 I C 1.897 178.009 176.117 -0.007 0.000 1.293 74 I CA 0.514 61.809 61.300 -0.008 0.000 1.452 74 I CB 0.174 38.168 38.000 -0.010 0.000 1.082 74 I HN 0.083 nan 8.210 nan 0.000 0.484 75 V N 0.303 120.214 119.914 -0.005 0.000 3.471 75 V HA 0.003 4.123 4.120 -0.000 0.000 0.258 75 V C 1.820 177.914 176.094 -0.000 0.000 1.192 75 V CA 0.867 63.166 62.300 -0.003 0.000 1.116 75 V CB 0.280 32.102 31.823 -0.001 0.000 0.792 75 V HN 0.315 nan 8.190 nan 0.000 0.459 76 I N -0.477 120.092 120.570 -0.002 0.000 3.194 76 I HA 0.559 4.729 4.170 -0.000 0.000 0.271 76 I C 1.346 177.463 176.117 -0.000 0.000 1.150 76 I CA 0.990 62.290 61.300 -0.001 0.000 1.440 76 I CB 0.068 38.066 38.000 -0.004 0.000 1.276 76 I HN 0.413 nan 8.210 nan 0.000 0.457 77 G N 1.750 110.549 108.800 -0.002 0.000 2.660 77 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.247 77 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.247 77 G C -0.283 174.616 174.900 -0.002 0.000 1.328 77 G CA -0.521 44.578 45.100 -0.002 0.000 0.884 77 G HN 0.257 nan 8.290 nan 0.000 0.531 78 K N 0.656 121.055 120.400 -0.002 0.000 2.294 78 K HA 0.352 4.672 4.320 -0.000 0.000 0.288 78 K C 0.545 177.144 176.600 -0.001 0.000 1.072 78 K CA 0.467 56.753 56.287 -0.002 0.000 0.960 78 K CB -0.212 32.287 32.500 -0.002 0.000 1.043 78 K HN 0.632 nan 8.250 nan 0.000 0.455 79 K N 2.251 122.650 120.400 -0.002 0.000 3.446 79 K HA -0.179 4.141 4.320 -0.000 0.000 0.312 79 K C 0.305 176.904 176.600 -0.001 0.000 1.329 79 K CA 1.147 57.433 56.287 -0.002 0.000 0.935 79 K CB -1.801 30.698 32.500 -0.001 0.000 1.281 79 K HN 1.045 nan 8.250 nan 0.000 0.457 80 G N -0.354 108.445 108.800 -0.001 0.000 2.145 80 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.176 80 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.176 80 G C 0.457 175.358 174.900 0.003 0.000 1.013 80 G CA 0.379 45.479 45.100 0.000 0.000 0.689 80 G HN 0.297 nan 8.290 nan 0.000 0.506 81 E N 0.426 120.628 120.200 0.003 0.000 2.016 81 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 81 E C 1.723 178.327 176.600 0.008 0.000 0.985 81 E CA 1.369 57.772 56.400 0.005 0.000 0.802 81 E CB -0.098 29.603 29.700 0.003 0.000 0.762 81 E HN 0.344 nan 8.360 nan 0.000 0.448 82 D N 0.428 120.832 120.400 0.006 0.000 2.190 82 D HA -0.132 4.508 4.640 -0.000 0.000 0.200 82 D C 2.016 178.325 176.300 0.016 0.000 0.992 82 D CA 0.776 54.781 54.000 0.009 0.000 0.854 82 D CB -0.036 40.766 40.800 0.003 0.000 0.936 82 D HN 0.083 nan 8.370 nan 0.000 0.462 83 V N 0.490 120.411 119.914 0.012 0.000 2.407 83 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 83 V C 2.379 178.483 176.094 0.018 0.000 1.041 83 V CA 1.534 63.843 62.300 0.015 0.000 1.040 83 V CB -0.240 31.587 31.823 0.007 0.000 0.671 83 V HN 0.108 nan 8.190 nan 0.000 0.455 84 E N 2.016 122.224 120.200 0.013 0.000 2.021 84 E HA -0.303 4.047 4.350 -0.000 0.000 0.200 84 E C 2.139 178.751 176.600 0.019 0.000 1.015 84 E CA 2.447 58.854 56.400 0.012 0.000 0.824 84 E CB -0.571 29.134 29.700 0.008 0.000 0.762 84 E HN 0.686 nan 8.360 nan 0.000 0.454 85 K N 0.475 120.891 120.400 0.026 0.000 2.189 85 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 85 K C 2.264 178.900 176.600 0.060 0.000 1.046 85 K CA 1.989 58.301 56.287 0.041 0.000 0.928 85 K CB -0.625 31.904 32.500 0.048 0.000 0.720 85 K HN 0.261 nan 8.250 nan 0.000 0.458 86 L N 0.849 122.110 121.223 0.063 0.000 2.005 86 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 86 L C 2.814 179.706 176.870 0.037 0.000 1.072 86 L CA 1.472 56.364 54.840 0.086 0.000 0.744 86 L CB -0.579 41.527 42.059 0.078 0.000 0.895 86 L HN 0.257 nan 8.230 nan 0.000 0.433 87 R N 0.603 121.114 120.500 0.017 0.000 2.171 87 R HA -0.296 4.044 4.340 -0.000 0.000 0.232 87 R C 2.251 178.537 176.300 -0.023 0.000 1.116 87 R CA 2.227 58.325 56.100 -0.004 0.000 0.901 87 R CB -0.733 29.564 30.300 -0.004 0.000 0.850 87 R HN 0.253 nan 8.270 nan 0.000 0.431 88 K N 1.023 121.412 120.400 -0.020 0.000 2.032 88 K HA -0.245 4.075 4.320 -0.000 0.000 0.218 88 K C 2.162 178.721 176.600 -0.069 0.000 1.054 88 K CA 2.796 59.063 56.287 -0.034 0.000 0.941 88 K CB -0.391 32.097 32.500 -0.020 0.000 0.720 88 K HN 0.247 nan 8.250 nan 0.000 0.449 89 V N -0.778 119.084 119.914 -0.087 0.000 2.231 89 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 89 V C 2.349 178.295 176.094 -0.247 0.000 1.054 89 V CA 2.013 64.188 62.300 -0.209 0.000 1.015 89 V CB -1.192 30.430 31.823 -0.335 0.000 0.638 89 V HN 0.212 nan 8.190 nan 0.000 0.444 90 V N 1.451 121.253 119.914 -0.187 0.000 2.231 90 V HA -0.330 3.790 4.120 -0.000 0.000 0.250 90 V C 3.125 179.150 176.094 -0.116 0.000 1.058 90 V CA 2.988 65.204 62.300 -0.141 0.000 1.022 90 V CB -1.785 30.003 31.823 -0.058 0.000 0.640 90 V HN 0.719 nan 8.190 nan 0.000 0.445 91 A N 0.240 123.008 122.820 -0.086 0.000 1.859 91 A HA -0.344 3.976 4.320 -0.000 0.000 0.218 91 A C 1.854 179.387 177.584 -0.085 0.000 1.209 91 A CA 2.534 54.526 52.037 -0.074 0.000 0.639 91 A CB -1.158 17.809 19.000 -0.055 0.000 0.835 91 A HN 0.601 nan 8.150 nan 0.000 0.450 92 D N -0.941 119.405 120.400 -0.091 0.000 2.411 92 D HA -0.001 4.639 4.640 -0.000 0.000 0.226 92 D C 1.310 177.551 176.300 -0.098 0.000 0.988 92 D CA 0.650 54.599 54.000 -0.086 0.000 0.938 92 D CB -0.080 40.671 40.800 -0.081 0.000 0.883 92 D HN 0.561 nan 8.370 nan 0.000 0.525 93 I N -0.711 119.789 120.570 -0.116 0.000 3.718 93 I HA 0.080 4.250 4.170 -0.000 0.000 0.297 93 I C 2.039 178.103 176.117 -0.089 0.000 1.220 93 I CA 0.163 61.397 61.300 -0.110 0.000 1.381 93 I CB 0.231 38.144 38.000 -0.146 0.000 1.238 93 I HN -0.043 nan 8.210 nan 0.000 0.448 94 A N 0.481 123.246 122.820 -0.093 0.000 2.123 94 A HA 0.245 4.565 4.320 -0.000 0.000 0.214 94 A C 1.793 179.325 177.584 -0.086 0.000 1.152 94 A CA 0.929 52.909 52.037 -0.095 0.000 0.728 94 A CB -0.569 18.369 19.000 -0.103 0.000 0.814 94 A HN 0.541 nan 8.150 nan 0.000 0.464 95 G N -1.191 107.564 108.800 -0.074 0.000 2.176 95 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.252 95 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.252 95 G C 0.185 175.050 174.900 -0.058 0.000 1.024 95 G CA 0.843 45.906 45.100 -0.062 0.000 0.755 95 G HN 1.838 nan 8.290 nan 0.000 0.507 96 V N -4.954 114.924 119.914 -0.061 0.000 3.226 96 V HA 0.910 5.030 4.120 -0.000 0.000 0.304 96 V C -2.293 173.772 176.094 -0.049 0.000 1.336 96 V CA -1.818 60.450 62.300 -0.054 0.000 1.066 96 V CB 1.561 33.346 31.823 -0.063 0.000 1.087 96 V HN 0.121 nan 8.190 nan 0.000 0.451 97 P HA 0.613 nan 4.420 nan 0.000 0.271 97 P C -0.581 176.699 177.300 -0.034 0.000 1.244 97 P CA 0.161 63.241 63.100 -0.033 0.000 0.793 97 P CB 0.994 32.679 31.700 -0.025 0.000 0.984 98 A N 0.289 123.093 122.820 -0.027 0.000 2.560 98 A HA 0.410 4.730 4.320 -0.000 0.000 0.300 98 A C -0.741 176.834 177.584 -0.014 0.000 1.062 98 A CA -0.678 51.345 52.037 -0.023 0.000 0.767 98 A CB 0.774 19.756 19.000 -0.030 0.000 1.288 98 A HN 0.444 nan 8.150 nan 0.000 0.396 99 Q N 0.310 120.106 119.800 -0.008 0.000 2.247 99 Q HA 0.788 5.128 4.340 -0.000 0.000 0.184 99 Q C 0.102 176.102 176.000 -0.000 0.000 1.067 99 Q CA -0.308 55.494 55.803 -0.003 0.000 1.115 99 Q CB 1.187 29.925 28.738 0.000 0.000 1.147 99 Q HN 0.939 nan 8.270 nan 0.000 0.599 100 I N 0.665 121.236 120.570 0.002 0.000 2.775 100 I HA 0.146 4.316 4.170 -0.000 0.000 0.275 100 I C -1.447 174.670 176.117 -0.000 0.000 1.690 100 I CA -0.387 60.916 61.300 0.005 0.000 0.789 100 I CB 0.206 38.211 38.000 0.008 0.000 1.701 100 I HN 0.534 nan 8.210 nan 0.000 0.542 101 N N 4.170 122.866 118.700 -0.005 0.000 2.307 101 N HA 0.242 4.982 4.740 -0.000 0.000 0.230 101 N C -0.356 175.132 175.510 -0.037 0.000 1.297 101 N CA 0.354 53.391 53.050 -0.022 0.000 0.884 101 N CB 0.661 39.132 38.487 -0.028 0.000 1.115 101 N HN 0.451 nan 8.380 nan 0.000 0.436 102 I N -2.486 118.049 120.570 -0.058 0.000 2.649 102 I HA 0.435 4.605 4.170 -0.000 0.000 0.275 102 I C -0.202 175.845 176.117 -0.116 0.000 1.153 102 I CA -1.307 59.950 61.300 -0.071 0.000 1.069 102 I CB 0.930 38.909 38.000 -0.036 0.000 1.227 102 I HN 0.389 nan 8.210 nan 0.000 0.505 103 A N 3.691 126.369 122.820 -0.236 0.000 2.450 103 A HA 0.464 4.784 4.320 -0.000 0.000 0.255 103 A C 0.283 177.778 177.584 -0.150 0.000 1.096 103 A CA -0.133 51.732 52.037 -0.286 0.000 0.778 103 A CB 0.335 18.930 19.000 -0.676 0.000 1.031 103 A HN 0.783 nan 8.150 nan 0.000 0.494 104 E N 1.860 122.017 120.200 -0.072 0.000 2.313 104 E HA 0.442 4.792 4.350 -0.000 0.000 0.272 104 E C -1.136 175.475 176.600 0.018 0.000 1.038 104 E CA -0.556 55.833 56.400 -0.018 0.000 0.863 104 E CB 1.061 30.752 29.700 -0.015 0.000 1.060 104 E HN 0.367 nan 8.360 nan 0.000 0.402 105 V N 6.062 125.996 119.914 0.034 0.000 2.334 105 V HA 0.134 4.254 4.120 -0.000 0.000 0.267 105 V C 0.105 176.215 176.094 0.026 0.000 1.040 105 V CA -0.648 61.681 62.300 0.048 0.000 0.866 105 V CB 0.433 32.285 31.823 0.047 0.000 1.019 105 V HN 0.576 nan 8.190 nan 0.000 0.468 106 R N 5.483 125.999 120.500 0.025 0.000 2.357 106 R HA 0.171 4.511 4.340 -0.000 0.000 0.330 106 R C -0.246 176.060 176.300 0.010 0.000 1.102 106 R CA -0.149 55.959 56.100 0.014 0.000 0.974 106 R CB -0.995 29.313 30.300 0.013 0.000 1.002 106 R HN 0.765 nan 8.270 nan 0.000 0.463 107 K N 2.998 123.402 120.400 0.006 0.000 6.451 107 K HA -0.084 4.236 4.320 -0.000 0.000 0.695 107 K C -2.083 174.518 176.600 0.003 0.000 1.739 107 K CA 0.402 56.690 56.287 0.003 0.000 1.661 107 K CB -0.520 31.980 32.500 0.000 0.000 1.886 107 K HN 0.422 nan 8.250 nan 0.000 0.334 108 P HA -0.165 nan 4.420 nan 0.000 0.221 108 P C 0.233 177.530 177.300 -0.005 0.000 1.150 108 P CA 1.314 64.413 63.100 -0.001 0.000 0.800 108 P CB 0.222 31.920 31.700 -0.003 0.000 0.787 109 E N -0.541 119.657 120.200 -0.004 0.000 2.461 109 E HA 0.013 4.363 4.350 -0.000 0.000 0.196 109 E C 1.158 177.759 176.600 0.002 0.000 1.129 109 E CA 0.374 56.772 56.400 -0.003 0.000 0.902 109 E CB -0.465 29.232 29.700 -0.004 0.000 0.963 109 E HN 0.198 nan 8.360 nan 0.000 0.503 110 L N -0.350 120.874 121.223 0.001 0.000 3.039 110 L HA 0.229 4.569 4.340 -0.000 0.000 0.269 110 L C -0.092 176.780 176.870 0.002 0.000 1.169 110 L CA 0.191 55.033 54.840 0.004 0.000 0.986 110 L CB 0.120 42.178 42.059 -0.001 0.000 1.377 110 L HN 0.030 nan 8.230 nan 0.000 0.575 111 D N -0.026 120.370 120.400 -0.006 0.000 2.280 111 D HA 0.449 5.089 4.640 -0.000 0.000 0.243 111 D C 1.227 177.509 176.300 -0.030 0.000 1.129 111 D CA 0.388 54.377 54.000 -0.018 0.000 0.848 111 D CB 1.931 42.718 40.800 -0.021 0.000 1.107 111 D HN 0.135 nan 8.370 nan 0.000 0.471 112 A N 4.496 127.291 122.820 -0.042 0.000 1.841 112 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 112 A C 1.944 179.466 177.584 -0.104 0.000 1.199 112 A CA 1.822 53.813 52.037 -0.076 0.000 0.621 112 A CB -0.586 18.343 19.000 -0.118 0.000 0.835 112 A HN 0.607 nan 8.150 nan 0.000 0.445 113 K N -0.131 120.200 120.400 -0.115 0.000 2.228 113 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 113 K C 1.660 178.213 176.600 -0.078 0.000 1.045 113 K CA 1.559 57.778 56.287 -0.113 0.000 0.931 113 K CB -0.506 31.934 32.500 -0.099 0.000 0.727 113 K HN 0.540 nan 8.250 nan 0.000 0.458 114 L N -0.882 120.307 121.223 -0.058 0.000 2.049 114 L HA -0.102 4.238 4.340 -0.000 0.000 0.203 114 L C 2.163 179.010 176.870 -0.038 0.000 1.074 114 L CA 0.715 55.531 54.840 -0.040 0.000 0.749 114 L CB -0.460 41.583 42.059 -0.026 0.000 0.907 114 L HN -0.045 nan 8.230 nan 0.000 0.439 115 V N 0.479 120.371 119.914 -0.038 0.000 2.380 115 V HA -0.353 3.767 4.120 -0.000 0.000 0.251 115 V C 2.710 178.781 176.094 -0.037 0.000 1.063 115 V CA 1.919 64.201 62.300 -0.030 0.000 1.055 115 V CB -1.079 30.732 31.823 -0.021 0.000 0.657 115 V HN 0.495 nan 8.190 nan 0.000 0.455 116 A N 0.060 122.842 122.820 -0.062 0.000 1.832 116 A HA -0.229 4.091 4.320 -0.000 0.000 0.214 116 A C 2.063 179.618 177.584 -0.048 0.000 1.200 116 A CA 1.839 53.834 52.037 -0.070 0.000 0.610 116 A CB -0.801 18.126 19.000 -0.121 0.000 0.842 116 A HN 0.507 nan 8.150 nan 0.000 0.444 117 D N -0.191 120.179 120.400 -0.050 0.000 2.172 117 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 117 D C 2.259 178.543 176.300 -0.027 0.000 0.999 117 D CA 1.727 55.704 54.000 -0.038 0.000 0.856 117 D CB -0.417 40.360 40.800 -0.039 0.000 0.934 117 D HN 0.459 nan 8.370 nan 0.000 0.453 118 S N 0.377 116.062 115.700 -0.024 0.000 2.344 118 S HA -0.144 4.326 4.470 -0.000 0.000 0.217 118 S C 2.183 176.778 174.600 -0.008 0.000 1.033 118 S CA 0.659 58.850 58.200 -0.016 0.000 1.017 118 S CB -0.481 62.710 63.200 -0.016 0.000 0.941 118 S HN 0.222 nan 8.310 nan 0.000 0.430 119 I N 0.859 121.426 120.570 -0.006 0.000 2.399 119 I HA -0.183 3.987 4.170 -0.000 0.000 0.254 119 I C 2.410 178.537 176.117 0.017 0.000 1.146 119 I CA 1.521 62.827 61.300 0.010 0.000 1.412 119 I CB -0.313 37.696 38.000 0.014 0.000 1.076 119 I HN 0.407 nan 8.210 nan 0.000 0.432 120 T N -0.472 114.084 114.554 0.002 0.000 2.732 120 T HA -0.124 4.226 4.350 -0.000 0.000 0.261 120 T C 1.818 176.521 174.700 0.004 0.000 1.040 120 T CA 1.673 63.775 62.100 0.004 0.000 1.145 120 T CB -0.063 68.799 68.868 -0.009 0.000 0.866 120 T HN 0.311 nan 8.240 nan 0.000 0.427 121 S N 1.585 117.283 115.700 -0.004 0.000 2.571 121 S HA -0.075 4.395 4.470 -0.000 0.000 0.245 121 S C 1.942 176.546 174.600 0.006 0.000 0.976 121 S CA 0.552 58.749 58.200 -0.005 0.000 0.954 121 S CB -0.250 62.943 63.200 -0.012 0.000 0.756 121 S HN 0.415 nan 8.310 nan 0.000 0.535 122 Q N 1.172 120.981 119.800 0.015 0.000 1.961 122 Q HA 0.115 4.455 4.340 -0.000 0.000 0.197 122 Q C 2.347 178.372 176.000 0.042 0.000 0.977 122 Q CA 0.956 56.776 55.803 0.027 0.000 0.830 122 Q CB -0.692 28.067 28.738 0.036 0.000 0.896 122 Q HN 0.492 nan 8.270 nan 0.000 0.437 123 L N 1.121 122.378 121.223 0.056 0.000 2.046 123 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 123 L C 2.239 179.134 176.870 0.042 0.000 1.077 123 L CA 1.008 55.890 54.840 0.069 0.000 0.747 123 L CB -0.663 41.438 42.059 0.071 0.000 0.896 123 L HN 0.189 nan 8.230 nan 0.000 0.432 124 E N 0.552 120.765 120.200 0.022 0.000 2.333 124 E HA -0.212 4.138 4.350 -0.000 0.000 0.200 124 E C 2.019 178.627 176.600 0.013 0.000 1.010 124 E CA 1.093 57.498 56.400 0.008 0.000 0.841 124 E CB -0.053 29.645 29.700 -0.004 0.000 0.757 124 E HN 0.460 nan 8.360 nan 0.000 0.508 125 R N -0.143 120.371 120.500 0.022 0.000 2.397 125 R HA 0.080 4.420 4.340 -0.000 0.000 0.241 125 R C -0.139 176.182 176.300 0.036 0.000 0.914 125 R CA -0.211 55.902 56.100 0.022 0.000 1.071 125 R CB 0.450 30.760 30.300 0.016 0.000 1.116 125 R HN -0.133 nan 8.270 nan 0.000 0.524 126 R N 0.308 120.839 120.500 0.052 0.000 2.920 126 R HA -0.112 4.228 4.340 -0.000 0.000 0.282 126 R C -1.394 174.947 176.300 0.068 0.000 0.954 126 R CA 0.586 56.730 56.100 0.073 0.000 0.659 126 R CB -1.886 28.453 30.300 0.066 0.000 1.559 126 R HN 0.123 nan 8.270 nan 0.000 0.443 127 V N -0.141 119.821 119.914 0.079 0.000 3.078 127 V HA 0.781 4.901 4.120 -0.000 0.000 0.311 127 V C 0.427 176.573 176.094 0.086 0.000 1.138 127 V CA -1.113 61.225 62.300 0.063 0.000 1.007 127 V CB 1.973 33.821 31.823 0.041 0.000 1.045 127 V HN 0.381 nan 8.190 nan 0.000 0.432 128 M N 4.113 123.739 119.600 0.043 0.000 2.409 128 M HA 0.145 4.625 4.480 -0.000 0.000 0.376 128 M C 0.334 176.642 176.300 0.013 0.000 1.631 128 M CA -0.113 55.187 55.300 0.001 0.000 0.987 128 M CB -0.516 32.043 32.600 -0.069 0.000 2.090 128 M HN 0.851 nan 8.290 nan 0.000 0.474 129 F N 3.661 123.641 119.950 0.050 0.000 2.206 129 F HA 0.030 4.557 4.527 -0.000 0.000 0.298 129 F C 1.603 177.437 175.800 0.058 0.000 1.090 129 F CA 0.664 58.698 58.000 0.057 0.000 1.323 129 F CB -0.448 38.599 39.000 0.079 0.000 1.028 129 F HN 0.556 nan 8.300 nan 0.000 0.492 130 R N 1.079 120.975 120.500 -1.007 0.000 2.097 130 R HA -0.117 4.223 4.340 -0.000 0.000 0.236 130 R C 2.387 178.553 176.300 -0.224 0.000 1.135 130 R CA 2.392 58.168 56.100 -0.539 0.000 0.934 130 R CB -0.670 29.306 30.300 -0.540 0.000 0.846 130 R HN 0.309 nan 8.270 nan 0.000 0.431 131 R N -0.307 120.070 120.500 -0.205 0.000 2.091 131 R HA -0.087 4.253 4.340 -0.000 0.000 0.238 131 R C 2.296 178.525 176.300 -0.117 0.000 1.136 131 R CA 1.481 57.495 56.100 -0.144 0.000 0.959 131 R CB -0.527 29.711 30.300 -0.103 0.000 0.856 131 R HN 0.274 nan 8.270 nan 0.000 0.437 132 A N 1.033 123.815 122.820 -0.063 0.000 1.972 132 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 132 A C 2.171 179.729 177.584 -0.043 0.000 1.169 132 A CA 1.264 53.284 52.037 -0.029 0.000 0.635 132 A CB -0.378 18.637 19.000 0.025 0.000 0.810 132 A HN 0.189 nan 8.150 nan 0.000 0.446 133 M N -0.973 118.599 119.600 -0.046 0.000 2.077 133 M HA -0.134 4.346 4.480 -0.000 0.000 0.261 133 M C 2.345 178.496 176.300 -0.248 0.000 1.070 133 M CA 1.909 57.163 55.300 -0.076 0.000 1.125 133 M CB -0.411 32.195 32.600 0.009 0.000 1.339 133 M HN 0.436 nan 8.290 nan 0.000 0.409 134 K N 0.212 120.371 120.400 -0.403 0.000 1.991 134 K HA -0.188 4.132 4.320 -0.000 0.000 0.212 134 K C 2.195 178.650 176.600 -0.242 0.000 1.049 134 K CA 1.403 57.404 56.287 -0.477 0.000 0.932 134 K CB -0.005 32.232 32.500 -0.439 0.000 0.717 134 K HN 0.121 nan 8.250 nan 0.000 0.441 135 R N 0.298 120.702 120.500 -0.161 0.000 2.112 135 R HA -0.188 4.152 4.340 -0.000 0.000 0.242 135 R C 2.333 178.585 176.300 -0.080 0.000 1.137 135 R CA 1.642 57.683 56.100 -0.099 0.000 0.944 135 R CB -1.319 28.939 30.300 -0.070 0.000 0.857 135 R HN 0.397 nan 8.270 nan 0.000 0.435 136 A N 0.752 123.528 122.820 -0.073 0.000 1.869 136 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 136 A C 2.600 180.156 177.584 -0.046 0.000 1.203 136 A CA 2.409 54.418 52.037 -0.047 0.000 0.638 136 A CB -0.897 18.084 19.000 -0.032 0.000 0.831 136 A HN 0.147 nan 8.150 nan 0.000 0.450 137 V N -0.240 119.629 119.914 -0.075 0.000 2.343 137 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 137 V C 2.649 178.714 176.094 -0.049 0.000 1.051 137 V CA 2.266 64.532 62.300 -0.056 0.000 1.036 137 V CB -1.022 30.744 31.823 -0.096 0.000 0.654 137 V HN 0.642 nan 8.190 nan 0.000 0.451 138 Q N 0.905 120.659 119.800 -0.076 0.000 1.985 138 Q HA -0.268 4.072 4.340 -0.000 0.000 0.207 138 Q C 1.789 177.770 176.000 -0.031 0.000 0.996 138 Q CA 2.212 57.982 55.803 -0.054 0.000 0.851 138 Q CB -0.421 28.277 28.738 -0.065 0.000 0.921 138 Q HN 0.948 nan 8.270 nan 0.000 0.418 139 N N -0.949 117.733 118.700 -0.031 0.000 2.421 139 N HA 0.151 4.891 4.740 -0.000 0.000 0.201 139 N C 0.871 176.374 175.510 -0.012 0.000 1.198 139 N CA 0.368 53.406 53.050 -0.020 0.000 0.838 139 N CB 0.409 38.884 38.487 -0.021 0.000 1.011 139 N HN 0.117 nan 8.380 nan 0.000 0.463 140 A N 0.632 123.448 122.820 -0.008 0.000 1.944 140 A HA 0.182 4.501 4.320 -0.000 0.000 0.207 140 A C 2.191 179.781 177.584 0.011 0.000 1.265 140 A CA 0.152 52.192 52.037 0.005 0.000 0.712 140 A CB -0.027 18.981 19.000 0.014 0.000 0.915 140 A HN 0.235 nan 8.150 nan 0.000 0.470 141 M N -0.436 119.173 119.600 0.014 0.000 2.374 141 M HA -0.039 4.441 4.480 -0.000 0.000 0.264 141 M C 1.977 178.283 176.300 0.010 0.000 1.067 141 M CA 1.048 56.359 55.300 0.019 0.000 1.103 141 M CB -1.049 31.565 32.600 0.023 0.000 1.402 141 M HN 0.322 nan 8.290 nan 0.000 0.444 142 R N 1.504 122.006 120.500 0.002 0.000 2.112 142 R HA -0.086 4.254 4.340 -0.000 0.000 0.242 142 R C 0.681 176.981 176.300 0.000 0.000 1.137 142 R CA 1.107 57.206 56.100 -0.001 0.000 0.944 142 R CB -0.479 29.818 30.300 -0.006 0.000 0.857 142 R HN 0.320 nan 8.270 nan 0.000 0.435 143 L N -1.496 119.727 121.223 -0.000 0.000 2.371 143 L HA 0.554 4.894 4.340 -0.000 0.000 0.262 143 L C 0.564 177.432 176.870 -0.003 0.000 1.054 143 L CA 0.187 55.026 54.840 -0.002 0.000 0.924 143 L CB -0.266 41.791 42.059 -0.004 0.000 1.295 143 L HN 0.460 nan 8.230 nan 0.000 0.441 144 G N 2.103 110.901 108.800 -0.003 0.000 2.542 144 G HA2 0.205 4.165 3.960 -0.000 0.000 0.235 144 G HA3 0.205 4.165 3.960 -0.000 0.000 0.235 144 G C 0.071 174.966 174.900 -0.007 0.000 1.286 144 G CA 0.290 45.384 45.100 -0.010 0.000 0.904 144 G HN 2.219 nan 8.290 nan 0.000 0.577 145 A N -2.233 120.566 122.820 -0.035 0.000 2.459 145 A HA 0.216 4.535 4.320 -0.000 0.000 0.685 145 A C 0.890 178.486 177.584 0.020 0.000 0.157 145 A CA 1.876 53.889 52.037 -0.040 0.000 0.058 145 A CB -0.660 18.346 19.000 0.010 0.000 3.969 145 A HN 1.805 nan 8.150 nan 0.000 0.548 146 K N 0.767 121.214 120.400 0.080 0.000 2.358 146 K HA 0.413 4.733 4.320 -0.000 0.000 0.200 146 K C 0.821 177.621 176.600 0.332 0.000 1.030 146 K CA 0.994 57.437 56.287 0.259 0.000 1.097 146 K CB 0.809 33.594 32.500 0.475 0.000 0.862 146 K HN 1.958 nan 8.250 nan 0.000 0.534 147 G N 0.983 109.965 108.800 0.304 0.000 2.349 147 G HA2 0.488 4.448 3.960 -0.000 0.000 0.294 147 G HA3 0.488 4.448 3.960 -0.000 0.000 0.294 147 G C -1.935 173.098 174.900 0.223 0.000 1.380 147 G CA -0.620 44.622 45.100 0.237 0.000 0.811 147 G HN 0.048 nan 8.290 nan 0.000 0.519 148 I N -0.362 120.324 120.570 0.194 0.000 2.661 148 I HA 0.509 4.679 4.170 -0.000 0.000 0.290 148 I C -2.210 174.037 176.117 0.217 0.000 1.734 148 I CA -0.875 60.557 61.300 0.220 0.000 1.018 148 I CB 1.982 40.081 38.000 0.165 0.000 1.532 148 I HN 0.906 nan 8.210 nan 0.000 0.488 149 K N 6.925 127.520 120.400 0.325 0.000 2.482 149 K HA 0.762 5.082 4.320 -0.000 0.000 0.251 149 K C -1.337 175.555 176.600 0.487 0.000 0.936 149 K CA -0.728 55.762 56.287 0.339 0.000 0.791 149 K CB 2.414 35.083 32.500 0.282 0.000 1.213 149 K HN 0.463 nan 8.250 nan 0.000 0.428 150 V N -1.251 118.875 119.914 0.353 0.000 3.096 150 V HA 0.700 4.820 4.120 -0.000 0.000 0.319 150 V C -0.778 175.552 176.094 0.393 0.000 1.103 150 V CA -0.527 61.968 62.300 0.325 0.000 1.016 150 V CB 1.622 33.554 31.823 0.183 0.000 1.090 150 V HN 1.076 nan 8.190 nan 0.000 0.449 151 E N 1.382 121.785 120.200 0.337 0.000 2.531 151 E HA 0.455 4.805 4.350 -0.000 0.000 0.323 151 E C -1.399 175.338 176.600 0.229 0.000 0.908 151 E CA -0.621 55.993 56.400 0.356 0.000 0.792 151 E CB 2.144 32.117 29.700 0.454 0.000 1.360 151 E HN 1.122 nan 8.360 nan 0.000 0.394 152 V N 1.332 121.367 119.914 0.202 0.000 3.134 152 V HA 0.946 5.066 4.120 -0.000 0.000 0.313 152 V C -0.099 176.029 176.094 0.058 0.000 1.069 152 V CA 0.123 62.482 62.300 0.098 0.000 1.048 152 V CB 1.330 33.186 31.823 0.056 0.000 1.119 152 V HN 0.803 nan 8.190 nan 0.000 0.461 153 S N -1.245 114.451 115.700 -0.007 0.000 2.614 153 S HA 0.685 5.155 4.470 -0.000 0.000 0.280 153 S C -0.214 174.366 174.600 -0.034 0.000 1.111 153 S CA -0.173 58.016 58.200 -0.018 0.000 0.847 153 S CB 0.565 63.780 63.200 0.025 0.000 1.079 153 S HN 2.834 nan 8.310 nan 0.000 0.452 154 G N 1.469 110.250 108.800 -0.033 0.000 3.421 154 G HA2 0.019 3.979 3.960 -0.000 0.000 0.656 154 G HA3 0.019 3.979 3.960 -0.000 0.000 0.656 154 G C -0.118 174.782 174.900 0.001 0.000 1.007 154 G CA -0.321 44.768 45.100 -0.018 0.000 0.811 154 G HN 1.285 nan 8.290 nan 0.000 0.433 155 R N -0.638 119.876 120.500 0.024 0.000 2.884 155 R HA -0.203 4.137 4.340 -0.000 0.000 0.251 155 R C 0.208 176.562 176.300 0.091 0.000 0.870 155 R CA 0.807 56.959 56.100 0.085 0.000 0.647 155 R CB -1.047 29.394 30.300 0.235 0.000 1.415 155 R HN 0.559 nan 8.270 nan 0.000 0.513 156 L N 0.996 122.171 121.223 -0.080 0.000 2.281 156 L HA 0.273 4.613 4.340 -0.000 0.000 0.285 156 L C 1.666 178.453 176.870 -0.140 0.000 1.074 156 L CA 1.242 55.918 54.840 -0.274 0.000 0.817 156 L CB 1.420 43.064 42.059 -0.692 0.000 1.168 156 L HN 0.579 nan 8.230 nan 0.000 0.434 157 G N 2.260 111.085 108.800 0.042 0.000 2.187 157 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.261 157 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.261 157 G C 0.686 175.567 174.900 -0.030 0.000 1.000 157 G CA 0.458 45.655 45.100 0.161 0.000 0.718 157 G HN 1.530 nan 8.290 nan 0.000 0.519 158 G N -1.699 107.004 108.800 -0.163 0.000 3.316 158 G HA2 0.497 4.457 3.960 -0.000 0.000 0.445 158 G HA3 0.497 4.457 3.960 -0.000 0.000 0.445 158 G C -0.017 174.735 174.900 -0.246 0.000 1.002 158 G CA 0.824 45.580 45.100 -0.575 0.000 0.818 158 G HN 2.493 nan 8.290 nan 0.000 0.404 159 A N 2.420 125.152 122.820 -0.146 0.000 2.491 159 A HA 0.787 5.107 4.320 -0.000 0.000 0.293 159 A C 0.675 178.233 177.584 -0.044 0.000 1.047 159 A CA 0.344 52.336 52.037 -0.075 0.000 0.735 159 A CB 0.916 19.894 19.000 -0.037 0.000 1.281 159 A HN 0.655 nan 8.150 nan 0.000 0.398 160 E N 0.651 120.827 120.200 -0.039 0.000 2.219 160 E HA -0.202 4.148 4.350 -0.000 0.000 0.198 160 E C 0.608 177.202 176.600 -0.010 0.000 0.998 160 E CA 1.511 57.899 56.400 -0.019 0.000 0.818 160 E CB -0.411 29.278 29.700 -0.018 0.000 0.741 160 E HN 0.743 nan 8.360 nan 0.000 0.477 161 I N -1.659 118.904 120.570 -0.012 0.000 2.325 161 I HA 0.323 4.493 4.170 -0.000 0.000 0.291 161 I C -0.331 175.782 176.117 -0.008 0.000 1.019 161 I CA -0.685 60.610 61.300 -0.007 0.000 1.302 161 I CB 1.532 39.530 38.000 -0.003 0.000 1.401 161 I HN -0.269 nan 8.210 nan 0.000 0.485 162 A N 7.134 129.949 122.820 -0.007 0.000 2.310 162 A HA 0.566 4.886 4.320 -0.000 0.000 0.300 162 A C 0.486 178.062 177.584 -0.012 0.000 1.269 162 A CA -0.573 51.458 52.037 -0.010 0.000 0.909 162 A CB 0.035 19.031 19.000 -0.007 0.000 1.144 162 A HN 0.888 nan 8.150 nan 0.000 0.540 163 R N 0.648 121.136 120.500 -0.020 0.000 2.519 163 R HA 0.636 4.976 4.340 -0.000 0.000 0.244 163 R C 0.560 176.857 176.300 -0.005 0.000 1.241 163 R CA 0.458 56.555 56.100 -0.006 0.000 1.120 163 R CB 0.551 30.857 30.300 0.010 0.000 1.333 163 R HN 0.738 nan 8.270 nan 0.000 0.587 164 T N -2.254 112.318 114.554 0.029 0.000 3.948 164 T HA 0.143 4.492 4.350 -0.000 0.000 0.303 164 T C -0.836 173.962 174.700 0.163 0.000 0.942 164 T CA -0.574 61.561 62.100 0.058 0.000 1.028 164 T CB -0.009 68.876 68.868 0.029 0.000 1.154 164 T HN 0.391 nan 8.240 nan 0.000 0.471 165 E N 2.197 122.534 120.200 0.228 0.000 3.025 165 E HA 0.198 4.548 4.350 -0.000 0.000 0.248 165 E C 0.360 177.290 176.600 0.550 0.000 0.938 165 E CA 0.783 57.448 56.400 0.442 0.000 0.958 165 E CB 0.092 30.076 29.700 0.474 0.000 0.898 165 E HN 0.808 nan 8.360 nan 0.000 0.537 166 W N 3.367 124.744 121.300 0.129 0.000 2.474 166 W HA 0.649 5.309 4.660 -0.000 0.000 0.567 166 W C -0.789 175.861 176.519 0.219 0.000 1.678 166 W CA -1.033 56.419 57.345 0.177 0.000 1.707 166 W CB 0.779 30.313 29.460 0.124 0.000 2.723 166 W HN 0.392 nan 8.180 nan 0.000 0.739 167 Y N 1.638 121.570 120.300 -0.613 0.000 2.125 167 Y HA 0.174 4.724 4.550 -0.000 0.000 0.312 167 Y C -0.664 174.989 175.900 -0.411 0.000 1.227 167 Y CA -1.056 56.617 58.100 -0.711 0.000 1.527 167 Y CB 0.461 38.753 38.460 -0.280 0.000 1.308 167 Y HN 0.474 nan 8.280 nan 0.000 0.375 168 R N 3.746 124.069 120.500 -0.296 0.000 2.589 168 R HA 0.550 4.890 4.340 -0.000 0.000 0.293 168 R C -1.286 175.028 176.300 0.025 0.000 0.963 168 R CA -0.460 55.629 56.100 -0.019 0.000 0.905 168 R CB 2.142 32.479 30.300 0.062 0.000 1.144 168 R HN 0.839 nan 8.270 nan 0.000 0.459 169 E N 2.319 122.558 120.200 0.065 0.000 2.294 169 E HA 0.440 4.790 4.350 -0.000 0.000 0.272 169 E C -0.448 176.195 176.600 0.072 0.000 0.896 169 E CA 0.044 56.480 56.400 0.060 0.000 0.802 169 E CB 0.850 30.584 29.700 0.056 0.000 1.267 169 E HN 0.860 nan 8.360 nan 0.000 0.406 170 G N 4.412 113.249 108.800 0.063 0.000 2.680 170 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.222 170 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.222 170 G C -0.632 174.303 174.900 0.058 0.000 1.460 170 G CA -0.197 44.948 45.100 0.075 0.000 1.275 170 G HN 0.679 nan 8.290 nan 0.000 0.506 171 R N -0.521 120.017 120.500 0.064 0.000 3.146 171 R HA 0.480 4.820 4.340 -0.000 0.000 0.283 171 R C -2.000 174.222 176.300 -0.130 0.000 1.375 171 R CA -0.297 55.789 56.100 -0.024 0.000 1.029 171 R CB 0.969 31.254 30.300 -0.026 0.000 1.375 171 R HN 0.795 nan 8.270 nan 0.000 0.380 172 V N 6.075 125.913 119.914 -0.127 0.000 2.320 172 V HA 0.348 4.468 4.120 -0.000 0.000 0.268 172 V C -1.762 174.208 176.094 -0.206 0.000 1.021 172 V CA -1.115 61.082 62.300 -0.172 0.000 0.813 172 V CB 1.447 33.277 31.823 0.012 0.000 1.054 172 V HN 0.631 nan 8.190 nan 0.000 0.444 173 P HA 0.107 nan 4.420 nan 0.000 0.237 173 P C 1.005 178.230 177.300 -0.125 0.000 1.788 173 P CA -0.275 62.718 63.100 -0.177 0.000 1.061 173 P CB 1.106 32.683 31.700 -0.205 0.000 1.967 174 L N 2.444 123.581 121.223 -0.143 0.000 2.211 174 L HA -0.230 4.110 4.340 -0.000 0.000 0.216 174 L C 1.846 178.635 176.870 -0.136 0.000 1.092 174 L CA 2.084 56.834 54.840 -0.152 0.000 0.767 174 L CB -1.123 40.773 42.059 -0.272 0.000 0.894 174 L HN 0.299 nan 8.230 nan 0.000 0.437 175 H N -1.572 117.448 119.070 -0.083 0.000 2.524 175 H HA 0.042 4.598 4.556 -0.000 0.000 0.282 175 H C 0.391 175.694 175.328 -0.040 0.000 1.016 175 H CA 0.769 56.782 56.048 -0.059 0.000 1.270 175 H CB -0.066 29.659 29.762 -0.062 0.000 1.394 175 H HN 0.308 nan 8.280 nan 0.000 0.568 176 T N 1.105 115.692 114.554 0.056 0.000 2.897 176 T HA 0.031 4.381 4.350 -0.000 0.000 0.294 176 T C 1.036 175.761 174.700 0.040 0.000 1.004 176 T CA -0.461 61.661 62.100 0.038 0.000 1.106 176 T CB 1.173 70.047 68.868 0.010 0.000 0.949 176 T HN 0.106 nan 8.240 nan 0.000 0.520 177 L N 2.751 124.002 121.223 0.046 0.000 2.298 177 L HA 0.114 4.454 4.340 -0.000 0.000 0.209 177 L C 2.598 179.506 176.870 0.064 0.000 1.084 177 L CA 1.345 56.214 54.840 0.047 0.000 0.816 177 L CB -0.909 41.174 42.059 0.041 0.000 0.967 177 L HN 0.683 nan 8.230 nan 0.000 0.460 178 R N 0.626 121.169 120.500 0.071 0.000 2.189 178 R HA 0.118 4.458 4.340 -0.000 0.000 0.218 178 R C 0.914 177.289 176.300 0.125 0.000 1.074 178 R CA 0.567 56.717 56.100 0.084 0.000 0.991 178 R CB -0.371 29.974 30.300 0.076 0.000 0.883 178 R HN 0.136 nan 8.270 nan 0.000 0.457 179 A N 2.645 125.566 122.820 0.167 0.000 2.498 179 A HA -0.009 4.311 4.320 -0.000 0.000 0.239 179 A C -0.283 177.447 177.584 0.243 0.000 1.068 179 A CA -0.199 52.024 52.037 0.310 0.000 0.766 179 A CB 0.229 19.446 19.000 0.362 0.000 1.003 179 A HN 0.443 nan 8.150 nan 0.000 0.497 180 D N 1.884 122.408 120.400 0.206 0.000 2.348 180 D HA 0.251 4.891 4.640 -0.000 0.000 0.253 180 D C -0.893 175.521 176.300 0.190 0.000 1.161 180 D CA 0.068 54.142 54.000 0.122 0.000 0.876 180 D CB 0.435 41.247 40.800 0.020 0.000 1.160 180 D HN 0.170 nan 8.370 nan 0.000 0.459 181 I N 4.185 124.860 120.570 0.174 0.000 2.542 181 I HA 0.092 4.262 4.170 -0.000 0.000 0.278 181 I C -0.215 176.017 176.117 0.192 0.000 1.069 181 I CA -0.747 60.693 61.300 0.234 0.000 1.100 181 I CB 1.127 39.282 38.000 0.259 0.000 1.204 181 I HN 0.371 nan 8.210 nan 0.000 0.470 182 D N 5.990 126.487 120.400 0.163 0.000 2.338 182 D HA 0.101 4.741 4.640 -0.000 0.000 0.255 182 D C -1.173 175.205 176.300 0.130 0.000 1.237 182 D CA 0.274 54.337 54.000 0.105 0.000 0.883 182 D CB 0.698 41.529 40.800 0.052 0.000 1.087 182 D HN 0.379 nan 8.370 nan 0.000 0.485 183 Y N 3.188 123.447 120.300 -0.067 0.000 2.406 183 Y HA 0.443 4.993 4.550 -0.000 0.000 0.340 183 Y C -1.286 174.490 175.900 -0.207 0.000 0.975 183 Y CA -0.717 57.233 58.100 -0.249 0.000 1.056 183 Y CB 1.216 39.490 38.460 -0.309 0.000 1.210 183 Y HN 0.333 nan 8.280 nan 0.000 0.448 184 N N 1.706 119.781 118.700 -1.042 0.000 2.825 184 N HA 0.663 5.403 4.740 -0.000 0.000 0.253 184 N C -1.851 173.180 175.510 -0.799 0.000 1.426 184 N CA -0.838 51.738 53.050 -0.789 0.000 0.851 184 N CB 2.441 40.712 38.487 -0.361 0.000 1.470 184 N HN 0.594 nan 8.380 nan 0.000 0.517 185 T N -0.388 113.875 114.554 -0.485 0.000 2.907 185 T HA 0.642 4.992 4.350 -0.000 0.000 0.292 185 T C -1.160 173.433 174.700 -0.178 0.000 1.043 185 T CA -0.676 61.226 62.100 -0.329 0.000 1.003 185 T CB 1.641 70.350 68.868 -0.265 0.000 1.084 185 T HN 0.263 nan 8.240 nan 0.000 0.483 186 S N 1.252 116.879 115.700 -0.122 0.000 2.750 186 S HA 0.320 4.790 4.470 -0.000 0.000 0.276 186 S C -0.817 173.764 174.600 -0.031 0.000 1.165 186 S CA -0.688 57.471 58.200 -0.067 0.000 1.047 186 S CB 0.541 63.702 63.200 -0.064 0.000 1.056 186 S HN 0.654 nan 8.310 nan 0.000 0.481 187 E N 2.253 122.451 120.200 -0.003 0.000 2.398 187 E HA 0.483 4.833 4.350 -0.000 0.000 0.263 187 E C -0.164 176.478 176.600 0.070 0.000 1.046 187 E CA -0.066 56.355 56.400 0.036 0.000 0.908 187 E CB 0.851 30.602 29.700 0.085 0.000 0.963 187 E HN 0.628 nan 8.360 nan 0.000 0.431 188 A N 3.141 126.003 122.820 0.071 0.000 2.410 188 A HA 0.304 4.624 4.320 -0.000 0.000 0.289 188 A C -1.484 176.152 177.584 0.087 0.000 1.200 188 A CA -0.768 51.313 52.037 0.073 0.000 0.751 188 A CB 0.349 19.356 19.000 0.011 0.000 1.161 188 A HN 0.569 nan 8.150 nan 0.000 0.459 189 H N 2.418 121.434 119.070 -0.089 0.000 3.089 189 H HA 0.322 4.878 4.556 -0.000 0.000 0.262 189 H C 1.472 176.709 175.328 -0.153 0.000 1.160 189 H CA 0.896 56.877 56.048 -0.112 0.000 1.482 189 H CB 0.384 30.099 29.762 -0.079 0.000 1.511 189 H HN 0.773 nan 8.280 nan 0.000 0.483 190 T N -0.983 113.454 114.554 -0.194 0.000 3.133 190 T HA 0.092 4.442 4.350 -0.000 0.000 0.329 190 T C 1.322 175.865 174.700 -0.261 0.000 1.248 190 T CA 0.044 61.944 62.100 -0.332 0.000 0.933 190 T CB 0.281 68.636 68.868 -0.855 0.000 1.943 190 T HN 0.508 nan 8.240 nan 0.000 0.572 191 T N -1.939 112.442 114.554 -0.287 0.000 3.248 191 T HA 0.328 4.678 4.350 -0.000 0.000 0.271 191 T C 0.200 174.957 174.700 0.095 0.000 1.005 191 T CA -0.128 61.959 62.100 -0.023 0.000 0.902 191 T CB -0.943 67.991 68.868 0.110 0.000 1.102 191 T HN 0.936 nan 8.240 nan 0.000 0.548 192 Y N -3.099 117.200 120.300 -0.001 0.000 2.986 192 Y HA 0.548 5.098 4.550 -0.000 0.000 0.325 192 Y C 0.191 176.076 175.900 -0.025 0.000 0.920 192 Y CA -0.848 57.245 58.100 -0.010 0.000 1.075 192 Y CB -0.044 38.413 38.460 -0.005 0.000 1.427 192 Y HN 0.404 nan 8.280 nan 0.000 0.559 193 G N 0.167 108.742 108.800 -0.376 0.000 2.427 193 G HA2 0.501 4.461 3.960 -0.000 0.000 0.306 193 G HA3 0.501 4.461 3.960 -0.000 0.000 0.306 193 G C -2.157 172.564 174.900 -0.297 0.000 1.280 193 G CA -0.233 44.735 45.100 -0.220 0.000 0.837 193 G HN 0.286 nan 8.290 nan 0.000 0.482 194 V N 1.537 121.330 119.914 -0.203 0.000 2.380 194 V HA 0.341 4.461 4.120 -0.000 0.000 0.272 194 V C 0.171 176.195 176.094 -0.117 0.000 1.011 194 V CA -0.445 61.735 62.300 -0.201 0.000 0.826 194 V CB 0.793 32.467 31.823 -0.249 0.000 1.040 194 V HN 0.588 nan 8.190 nan 0.000 0.441 195 I N 3.343 123.854 120.570 -0.099 0.000 2.648 195 I HA 0.316 4.486 4.170 -0.000 0.000 0.284 195 I C 1.124 177.220 176.117 -0.035 0.000 1.153 195 I CA 0.525 61.791 61.300 -0.056 0.000 1.426 195 I CB 0.862 38.834 38.000 -0.046 0.000 1.381 195 I HN 0.634 nan 8.210 nan 0.000 0.571 196 G N 5.853 114.640 108.800 -0.022 0.000 2.370 196 G HA2 0.562 4.522 3.960 -0.000 0.000 0.317 196 G HA3 0.562 4.522 3.960 -0.000 0.000 0.317 196 G C -0.823 174.082 174.900 0.007 0.000 1.162 196 G CA -0.267 44.825 45.100 -0.012 0.000 0.922 196 G HN 0.383 nan 8.290 nan 0.000 0.454 197 V N 2.664 122.573 119.914 -0.009 0.000 2.540 197 V HA 0.549 4.669 4.120 -0.000 0.000 0.302 197 V C -0.318 175.736 176.094 -0.068 0.000 1.035 197 V CA -0.954 61.348 62.300 0.003 0.000 0.873 197 V CB 1.745 33.574 31.823 0.010 0.000 0.992 197 V HN 0.716 nan 8.190 nan 0.000 0.428 198 K N 3.357 123.731 120.400 -0.044 0.000 2.426 198 K HA 0.780 5.100 4.320 -0.000 0.000 0.254 198 K C -1.490 174.965 176.600 -0.241 0.000 0.936 198 K CA -0.746 55.388 56.287 -0.256 0.000 0.801 198 K CB 2.945 35.350 32.500 -0.159 0.000 1.139 198 K HN 0.459 nan 8.250 nan 0.000 0.424 199 V N 3.435 123.080 119.914 -0.449 0.000 2.638 199 V HA 0.574 4.694 4.120 -0.000 0.000 0.306 199 V C -1.602 174.405 176.094 -0.146 0.000 1.052 199 V CA -0.549 61.679 62.300 -0.119 0.000 0.885 199 V CB 1.173 32.971 31.823 -0.042 0.000 0.999 199 V HN 0.746 nan 8.190 nan 0.000 0.424 200 W N 6.511 127.935 121.300 0.208 0.000 2.632 200 W HA 0.694 5.354 4.660 -0.000 0.000 0.328 200 W C -0.826 175.792 176.519 0.165 0.000 1.044 200 W CA -0.700 56.782 57.345 0.229 0.000 1.225 200 W CB 2.120 31.709 29.460 0.215 0.000 1.396 200 W HN 0.455 nan 8.180 nan 0.000 0.499 201 I N 3.232 124.011 120.570 0.349 0.000 2.499 201 I HA 0.261 4.431 4.170 -0.000 0.000 0.288 201 I C -1.012 175.278 176.117 0.288 0.000 1.048 201 I CA -0.875 60.579 61.300 0.257 0.000 1.062 201 I CB 1.964 40.048 38.000 0.140 0.000 1.238 201 I HN 0.127 nan 8.210 nan 0.000 0.426 202 F N 6.935 126.961 119.950 0.127 0.000 2.375 202 F HA 0.479 5.006 4.527 -0.000 0.000 0.361 202 F C 0.561 176.403 175.800 0.071 0.000 1.117 202 F CA -0.399 57.661 58.000 0.099 0.000 1.037 202 F CB 0.969 40.022 39.000 0.089 0.000 1.192 202 F HN 0.388 nan 8.300 nan 0.000 0.452 203 K N 3.614 123.678 120.400 -0.561 0.000 2.168 203 K HA 0.431 4.751 4.320 -0.000 0.000 0.201 203 K C 0.801 176.956 176.600 -0.742 0.000 1.049 203 K CA 0.532 56.521 56.287 -0.497 0.000 0.974 203 K CB 0.273 32.645 32.500 -0.213 0.000 0.792 203 K HN 0.765 nan 8.250 nan 0.000 0.463 204 G N -0.220 108.053 108.800 -0.877 0.000 2.606 204 G HA2 0.138 4.098 3.960 -0.000 0.000 0.300 204 G HA3 0.138 4.098 3.960 -0.000 0.000 0.300 204 G C -0.530 174.327 174.900 -0.071 0.000 1.360 204 G CA -0.573 44.233 45.100 -0.489 0.000 0.783 204 G HN -0.151 nan 8.290 nan 0.000 0.484 205 E N -0.485 119.764 120.200 0.082 0.000 2.013 205 E HA 0.157 4.507 4.350 -0.000 0.000 0.196 205 E C 1.087 177.764 176.600 0.129 0.000 0.964 205 E CA -0.042 56.467 56.400 0.183 0.000 0.854 205 E CB -0.015 29.763 29.700 0.130 0.000 0.816 205 E HN 0.377 nan 8.360 nan 0.000 0.489 206 I N 0.000 120.618 120.570 0.079 0.000 2.984 206 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 206 I CA 0.000 61.338 61.300 0.064 0.000 1.566 206 I CB 0.000 38.029 38.000 0.048 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494