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 1dt0_1_C DATA FIRST_RESID 1 DATA SEQUENCE AFELPPLPYA HDALQPHISK ETLEFHHDKH HNTYVVNLNN LVPGTEFEGK DATA SEQUENCE TLEEIVKTSS GGIFNNAAQV WNHTFYWNCL SPNAGGQPTG ALADAINAAF DATA SEQUENCE GSFDKFKEEF TKTSVGTFGS GWGWLVKKAD GSLALASTIG AGCPLTIGDT DATA SEQUENCE PLLTCDVWEH AYYIDYRNLR PKYVEAFWNL VNWAFVAEQF EGKTY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.525 177.584 -0.099 0.000 1.274 1 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 1 A CB 0.000 19.022 19.000 0.037 0.000 0.831 2 F N 1.056 121.038 119.950 0.052 0.000 2.595 2 F HA 0.412 4.939 4.527 0.000 0.000 0.359 2 F C 1.120 176.941 175.800 0.035 0.000 1.147 2 F CA 1.481 59.516 58.000 0.057 0.000 1.341 2 F CB 0.559 39.599 39.000 0.067 0.000 1.104 2 F HN 0.639 nan 8.300 nan 0.000 0.603 3 E N 0.879 121.211 120.200 0.219 0.000 2.359 3 E HA 0.470 4.820 4.350 0.000 0.000 0.266 3 E C -1.625 175.020 176.600 0.076 0.000 0.920 3 E CA -1.271 55.195 56.400 0.109 0.000 0.788 3 E CB 2.194 31.936 29.700 0.070 0.000 1.279 3 E HN 0.398 nan 8.360 nan 0.000 0.438 4 L N 3.817 125.037 121.223 -0.004 0.000 2.278 4 L HA 0.376 4.716 4.340 0.000 0.000 0.287 4 L C -2.306 174.567 176.870 0.005 0.000 1.072 4 L CA -1.476 53.309 54.840 -0.091 0.000 0.819 4 L CB 0.470 42.414 42.059 -0.191 0.000 1.176 4 L HN 0.303 nan 8.230 nan 0.000 0.435 5 P HA 0.227 nan 4.420 nan 0.000 0.271 5 P C -2.657 174.716 177.300 0.121 0.000 1.220 5 P CA -1.089 62.074 63.100 0.106 0.000 0.768 5 P CB -0.017 31.768 31.700 0.142 0.000 0.848 6 P HA 0.019 nan 4.420 nan 0.000 0.270 6 P C -0.009 177.136 177.300 -0.257 0.000 1.227 6 P CA -0.311 62.781 63.100 -0.013 0.000 0.788 6 P CB 0.418 32.095 31.700 -0.038 0.000 0.926 7 L N 3.732 124.609 121.223 -0.576 0.000 2.416 7 L HA 0.140 4.480 4.340 0.000 0.000 0.272 7 L C -1.307 175.082 176.870 -0.803 0.000 1.161 7 L CA -1.430 52.807 54.840 -1.006 0.000 0.845 7 L CB -0.332 40.939 42.059 -1.314 0.000 1.119 7 L HN 0.313 nan 8.230 nan 0.000 0.464 8 P HA -0.054 nan 4.420 nan 0.000 0.231 8 P C -1.452 175.552 177.300 -0.494 0.000 1.158 8 P CA 1.126 63.860 63.100 -0.609 0.000 0.763 8 P CB -0.051 31.389 31.700 -0.434 0.000 0.805 9 Y N -3.994 116.163 120.300 -0.239 0.000 2.744 9 Y HA 0.732 5.282 4.550 0.000 0.000 0.330 9 Y C -0.088 175.669 175.900 -0.239 0.000 1.263 9 Y CA -2.614 55.370 58.100 -0.193 0.000 1.065 9 Y CB 0.019 38.378 38.460 -0.168 0.000 1.306 9 Y HN -0.273 nan 8.280 nan 0.000 0.459 10 A N -0.217 122.628 122.820 0.042 0.000 2.406 10 A HA 0.236 4.556 4.320 0.000 0.000 0.243 10 A C 0.193 177.760 177.584 -0.029 0.000 1.082 10 A CA -0.014 52.021 52.037 -0.003 0.000 0.786 10 A CB -0.284 18.743 19.000 0.045 0.000 1.029 10 A HN 0.964 nan 8.150 nan 0.000 0.495 11 H N -0.132 118.938 119.070 -0.000 0.000 2.457 11 H HA -0.073 4.483 4.556 0.000 0.000 0.294 11 H C 0.753 176.111 175.328 0.050 0.000 1.064 11 H CA 2.058 58.111 56.048 0.007 0.000 1.330 11 H CB 0.231 29.988 29.762 -0.009 0.000 1.395 11 H HN 0.781 nan 8.280 nan 0.000 0.541 12 D N -0.808 119.667 120.400 0.125 0.000 2.368 12 D HA 0.143 4.783 4.640 0.000 0.000 0.218 12 D C 1.691 178.016 176.300 0.043 0.000 1.112 12 D CA 0.482 54.532 54.000 0.083 0.000 0.834 12 D CB -0.272 40.567 40.800 0.066 0.000 0.953 12 D HN 0.278 nan 8.370 nan 0.000 0.505 13 A N 0.686 123.528 122.820 0.037 0.000 1.972 13 A HA -0.004 4.316 4.320 0.000 0.000 0.219 13 A C 1.987 179.520 177.584 -0.086 0.000 1.169 13 A CA 0.684 52.709 52.037 -0.020 0.000 0.635 13 A CB -0.545 18.454 19.000 -0.001 0.000 0.810 13 A HN 0.351 nan 8.150 nan 0.000 0.446 14 L N -0.009 121.168 121.223 -0.077 0.000 2.629 14 L HA 0.097 4.437 4.340 0.000 0.000 0.230 14 L C 0.267 177.156 176.870 0.032 0.000 1.151 14 L CA -0.346 54.463 54.840 -0.051 0.000 0.924 14 L CB -0.450 41.572 42.059 -0.061 0.000 1.137 14 L HN 0.435 nan 8.230 nan 0.000 0.457 15 Q N 2.150 121.948 119.800 -0.003 0.000 2.394 15 Q HA 0.146 4.486 4.340 0.000 0.000 0.248 15 Q C -1.550 174.345 176.000 -0.174 0.000 0.992 15 Q CA -1.342 54.430 55.803 -0.051 0.000 0.888 15 Q CB 0.705 29.427 28.738 -0.028 0.000 1.257 15 Q HN -0.005 nan 8.270 nan 0.000 0.462 16 P HA 0.107 nan 4.420 nan 0.000 0.254 16 P C -0.140 177.015 177.300 -0.241 0.000 1.620 16 P CA 0.236 63.188 63.100 -0.246 0.000 1.050 16 P CB 0.315 31.895 31.700 -0.201 0.000 1.539 17 H N -0.029 119.111 119.070 0.116 0.000 2.431 17 H HA 0.296 4.852 4.556 0.000 0.000 0.295 17 H C 0.802 176.316 175.328 0.310 0.000 1.038 17 H CA 0.657 56.825 56.048 0.200 0.000 1.360 17 H CB 0.919 30.744 29.762 0.104 0.000 1.433 17 H HN 0.208 nan 8.280 nan 0.000 0.536 18 I N 1.936 122.691 120.570 0.307 0.000 2.534 18 I HA 0.059 4.229 4.170 0.000 0.000 0.286 18 I C 0.028 176.269 176.117 0.208 0.000 1.094 18 I CA -0.600 60.898 61.300 0.331 0.000 1.055 18 I CB 1.970 40.201 38.000 0.384 0.000 1.225 18 I HN 0.035 nan 8.210 nan 0.000 0.435 19 S N 4.837 120.636 115.700 0.165 0.000 2.580 19 S HA 0.061 4.531 4.470 0.000 0.000 0.266 19 S C 1.171 175.870 174.600 0.165 0.000 1.354 19 S CA -0.270 58.003 58.200 0.121 0.000 1.008 19 S CB 1.267 64.518 63.200 0.084 0.000 0.898 19 S HN 0.851 nan 8.310 nan 0.000 0.555 20 K N 0.635 121.117 120.400 0.138 0.000 2.097 20 K HA -0.149 4.171 4.320 0.000 0.000 0.205 20 K C 1.989 178.710 176.600 0.201 0.000 1.050 20 K CA 1.533 57.920 56.287 0.166 0.000 0.938 20 K CB -0.272 32.300 32.500 0.121 0.000 0.718 20 K HN 0.796 nan 8.250 nan 0.000 0.442 21 E N -0.047 120.267 120.200 0.191 0.000 2.051 21 E HA -0.154 4.196 4.350 0.000 0.000 0.192 21 E C 1.666 178.499 176.600 0.388 0.000 0.991 21 E CA 1.783 58.342 56.400 0.265 0.000 0.799 21 E CB 0.009 29.851 29.700 0.236 0.000 0.748 21 E HN 0.376 nan 8.360 nan 0.000 0.449 22 T N 1.540 116.290 114.554 0.327 0.000 2.759 22 T HA -0.133 4.217 4.350 0.000 0.000 0.269 22 T C 1.840 176.835 174.700 0.492 0.000 1.042 22 T CA 0.791 63.123 62.100 0.387 0.000 1.140 22 T CB -0.080 68.994 68.868 0.344 0.000 0.864 22 T HN 0.146 nan 8.240 nan 0.000 0.455 23 L N 0.438 121.909 121.223 0.412 0.000 2.056 23 L HA -0.050 4.290 4.340 0.000 0.000 0.207 23 L C 2.673 179.801 176.870 0.430 0.000 1.078 23 L CA 1.463 56.524 54.840 0.369 0.000 0.749 23 L CB -0.585 41.598 42.059 0.208 0.000 0.901 23 L HN 0.356 nan 8.230 nan 0.000 0.433 24 E N -0.190 120.225 120.200 0.357 0.000 2.051 24 E HA -0.220 4.130 4.350 0.000 0.000 0.192 24 E C 2.111 178.752 176.600 0.068 0.000 0.991 24 E CA 1.459 57.919 56.400 0.099 0.000 0.799 24 E CB -0.102 29.529 29.700 -0.114 0.000 0.748 24 E HN 0.301 nan 8.360 nan 0.000 0.449 25 F N -0.076 120.000 119.950 0.209 0.000 2.060 25 F HA -0.168 4.359 4.527 0.000 0.000 0.295 25 F C 2.466 178.485 175.800 0.366 0.000 1.120 25 F CA 1.801 59.938 58.000 0.227 0.000 1.205 25 F CB -0.412 38.706 39.000 0.197 0.000 0.986 25 F HN 0.130 nan 8.300 nan 0.000 0.470 26 H N -2.296 117.083 119.070 0.515 0.000 2.352 26 H HA -0.240 4.316 4.556 0.000 0.000 0.299 26 H C 2.171 177.879 175.328 0.634 0.000 1.097 26 H CA 1.823 58.166 56.048 0.493 0.000 1.311 26 H CB 0.076 30.243 29.762 0.675 0.000 1.377 26 H HN 0.290 nan 8.280 nan 0.000 0.504 27 H N -0.167 119.233 119.070 0.550 0.000 2.300 27 H HA -0.036 4.520 4.556 0.000 0.000 0.312 27 H C 1.667 177.152 175.328 0.262 0.000 1.057 27 H CA 1.498 57.761 56.048 0.359 0.000 1.380 27 H CB -0.072 29.592 29.762 -0.162 0.000 1.424 27 H HN 0.277 nan 8.280 nan 0.000 0.534 28 D N 0.009 120.411 120.400 0.003 0.000 2.218 28 D HA -0.068 4.572 4.640 0.000 0.000 0.204 28 D C 1.525 177.749 176.300 -0.126 0.000 0.976 28 D CA 1.191 55.091 54.000 -0.165 0.000 0.853 28 D CB 0.173 40.900 40.800 -0.122 0.000 0.939 28 D HN 0.395 nan 8.370 nan 0.000 0.481 29 K N -1.258 119.127 120.400 -0.024 0.000 2.324 29 K HA 0.161 4.481 4.320 0.000 0.000 0.222 29 K C 2.110 178.664 176.600 -0.076 0.000 1.107 29 K CA -0.123 56.120 56.287 -0.074 0.000 0.873 29 K CB 0.062 32.513 32.500 -0.081 0.000 1.270 29 K HN 0.036 nan 8.250 nan 0.000 0.456 30 H N 0.317 119.351 119.070 -0.060 0.000 2.289 30 H HA -0.197 4.359 4.556 0.000 0.000 0.296 30 H C 2.183 177.462 175.328 -0.082 0.000 1.091 30 H CA 2.113 58.044 56.048 -0.195 0.000 1.274 30 H CB -0.219 29.355 29.762 -0.313 0.000 1.364 30 H HN 0.368 nan 8.280 nan 0.000 0.490 31 H N 0.377 119.525 119.070 0.130 0.000 2.321 31 H HA -0.154 4.402 4.556 0.000 0.000 0.300 31 H C 2.422 177.795 175.328 0.075 0.000 1.087 31 H CA 1.068 57.196 56.048 0.133 0.000 1.319 31 H CB 0.233 30.178 29.762 0.305 0.000 1.379 31 H HN 0.206 nan 8.280 nan 0.000 0.501 32 N N -0.292 118.411 118.700 0.005 0.000 2.149 32 N HA -0.135 4.605 4.740 0.000 0.000 0.188 32 N C 1.783 177.239 175.510 -0.090 0.000 1.019 32 N CA 2.012 54.996 53.050 -0.110 0.000 0.857 32 N CB -0.318 38.082 38.487 -0.144 0.000 0.997 32 N HN 0.223 nan 8.380 nan 0.000 0.426 33 T N -0.538 113.927 114.554 -0.149 0.000 2.708 33 T HA -0.131 4.219 4.350 0.000 0.000 0.266 33 T C 1.282 175.873 174.700 -0.181 0.000 1.037 33 T CA 1.411 63.375 62.100 -0.227 0.000 1.146 33 T CB -0.510 68.116 68.868 -0.403 0.000 0.865 33 T HN 0.292 nan 8.240 nan 0.000 0.435 34 Y N 0.915 121.187 120.300 -0.046 0.000 2.274 34 Y HA -0.085 4.465 4.550 0.000 0.000 0.290 34 Y C 2.511 178.388 175.900 -0.040 0.000 1.145 34 Y CA 0.179 58.260 58.100 -0.032 0.000 1.203 34 Y CB -0.987 37.468 38.460 -0.008 0.000 0.984 34 Y HN 0.027 nan 8.280 nan 0.000 0.533 35 V N -1.181 118.797 119.914 0.106 0.000 2.270 35 V HA -0.251 3.869 4.120 0.000 0.000 0.245 35 V C 2.267 178.385 176.094 0.040 0.000 1.043 35 V CA 1.626 63.951 62.300 0.041 0.000 1.014 35 V CB -0.909 30.910 31.823 -0.005 0.000 0.645 35 V HN 0.210 nan 8.190 nan 0.000 0.447 36 V N 0.714 120.634 119.914 0.010 0.000 2.332 36 V HA -0.324 3.796 4.120 0.000 0.000 0.248 36 V C 2.090 178.195 176.094 0.019 0.000 1.055 36 V CA 2.559 64.864 62.300 0.007 0.000 1.038 36 V CB -1.054 30.752 31.823 -0.029 0.000 0.651 36 V HN 0.638 nan 8.190 nan 0.000 0.450 37 N N -0.291 118.414 118.700 0.009 0.000 2.188 37 N HA -0.153 4.587 4.740 0.000 0.000 0.184 37 N C 1.783 177.318 175.510 0.042 0.000 1.018 37 N CA 1.022 54.085 53.050 0.022 0.000 0.858 37 N CB -0.152 38.345 38.487 0.017 0.000 0.989 37 N HN 0.315 nan 8.380 nan 0.000 0.426 38 L N 1.825 123.069 121.223 0.034 0.000 2.046 38 L HA -0.127 4.213 4.340 0.000 0.000 0.208 38 L C 1.316 178.235 176.870 0.081 0.000 1.077 38 L CA 1.730 56.574 54.840 0.005 0.000 0.747 38 L CB -0.690 41.294 42.059 -0.126 0.000 0.896 38 L HN 0.148 nan 8.230 nan 0.000 0.432 39 N N -0.806 117.965 118.700 0.118 0.000 2.364 39 N HA -0.150 4.590 4.740 0.000 0.000 0.183 39 N C 1.046 176.624 175.510 0.113 0.000 1.022 39 N CA 0.844 53.990 53.050 0.161 0.000 0.883 39 N CB -0.033 38.540 38.487 0.144 0.000 0.965 39 N HN 0.449 nan 8.380 nan 0.000 0.438 40 N N 0.175 118.924 118.700 0.082 0.000 2.409 40 N HA 0.008 4.748 4.740 0.000 0.000 0.174 40 N C 1.217 176.774 175.510 0.079 0.000 1.037 40 N CA 0.304 53.394 53.050 0.068 0.000 0.898 40 N CB 0.106 38.621 38.487 0.046 0.000 1.010 40 N HN 0.127 nan 8.380 nan 0.000 0.445 41 L N 0.960 122.236 121.223 0.088 0.000 2.162 41 L HA 0.032 4.372 4.340 0.000 0.000 0.205 41 L C 2.280 179.235 176.870 0.142 0.000 1.086 41 L CA 0.825 55.725 54.840 0.101 0.000 0.778 41 L CB -0.896 41.214 42.059 0.085 0.000 0.928 41 L HN 0.011 nan 8.230 nan 0.000 0.446 42 V N -2.556 117.457 119.914 0.166 0.000 2.427 42 V HA 0.048 4.168 4.120 0.000 0.000 0.248 42 V C -1.353 174.854 176.094 0.188 0.000 1.051 42 V CA -0.107 62.331 62.300 0.230 0.000 1.048 42 V CB -2.137 29.860 31.823 0.290 0.000 0.666 42 V HN 0.221 nan 8.190 nan 0.000 0.456 43 P HA 0.279 nan 4.420 nan 0.000 0.262 43 P C 1.004 178.357 177.300 0.089 0.000 1.182 43 P CA 2.186 65.347 63.100 0.103 0.000 0.761 43 P CB 0.235 31.983 31.700 0.081 0.000 0.795 44 G N 1.485 110.327 108.800 0.070 0.000 2.179 44 G HA2 -0.230 3.730 3.960 0.000 0.000 0.260 44 G HA3 -0.230 3.730 3.960 0.000 0.000 0.260 44 G C 0.421 175.348 174.900 0.045 0.000 0.977 44 G CA 0.549 45.679 45.100 0.050 0.000 0.641 44 G HN 0.808 nan 8.290 nan 0.000 0.533 45 T N -3.107 111.488 114.554 0.068 0.000 2.876 45 T HA 0.673 5.023 4.350 0.000 0.000 0.277 45 T C 0.824 175.486 174.700 -0.064 0.000 0.997 45 T CA 0.144 62.260 62.100 0.027 0.000 0.966 45 T CB 1.425 70.379 68.868 0.144 0.000 1.312 45 T HN -0.051 nan 8.240 nan 0.000 0.598 46 E N -0.243 119.786 120.200 -0.285 0.000 2.502 46 E HA 0.101 4.451 4.350 0.000 0.000 0.194 46 E C 0.066 176.440 176.600 -0.376 0.000 1.062 46 E CA 0.272 56.449 56.400 -0.371 0.000 0.867 46 E CB -0.194 29.213 29.700 -0.489 0.000 0.888 46 E HN 0.624 nan 8.360 nan 0.000 0.510 47 F N 0.209 120.206 119.950 0.077 0.000 2.639 47 F HA 0.221 4.748 4.527 0.000 0.000 0.302 47 F C 1.862 177.735 175.800 0.123 0.000 1.097 47 F CA -0.355 57.707 58.000 0.105 0.000 1.294 47 F CB 0.205 39.277 39.000 0.120 0.000 1.027 47 F HN -0.058 nan 8.300 nan 0.000 0.550 48 E N 0.505 120.825 120.200 0.200 0.000 2.209 48 E HA -0.144 4.206 4.350 0.000 0.000 0.196 48 E C 2.304 178.968 176.600 0.106 0.000 0.993 48 E CA 1.236 57.722 56.400 0.144 0.000 0.819 48 E CB -0.109 29.638 29.700 0.079 0.000 0.745 48 E HN 0.522 nan 8.360 nan 0.000 0.477 49 G N -0.011 108.850 108.800 0.101 0.000 2.781 49 G HA2 -0.002 3.958 3.960 0.000 0.000 0.208 49 G HA3 -0.002 3.958 3.960 0.000 0.000 0.208 49 G C 0.333 175.284 174.900 0.085 0.000 1.099 49 G CA -0.412 44.725 45.100 0.062 0.000 0.776 49 G HN -0.057 nan 8.290 nan 0.000 0.532 50 K N 1.309 121.804 120.400 0.159 0.000 2.274 50 K HA 0.148 4.468 4.320 0.000 0.000 0.255 50 K C 0.590 177.321 176.600 0.218 0.000 1.005 50 K CA 0.545 56.947 56.287 0.192 0.000 0.864 50 K CB -0.190 32.474 32.500 0.273 0.000 1.013 50 K HN 0.292 nan 8.250 nan 0.000 0.519 51 T N -2.173 112.515 114.554 0.224 0.000 2.944 51 T HA 0.191 4.541 4.350 0.000 0.000 0.284 51 T C 1.250 176.179 174.700 0.383 0.000 1.010 51 T CA -0.984 61.285 62.100 0.281 0.000 1.025 51 T CB 1.033 70.020 68.868 0.199 0.000 1.079 51 T HN 0.372 nan 8.240 nan 0.000 0.516 52 L N 1.103 122.644 121.223 0.529 0.000 1.997 52 L HA -0.101 4.239 4.340 0.000 0.000 0.216 52 L C 2.431 179.389 176.870 0.146 0.000 1.074 52 L CA 2.082 57.123 54.840 0.336 0.000 0.763 52 L CB -1.313 41.006 42.059 0.434 0.000 0.890 52 L HN 0.843 nan 8.230 nan 0.000 0.434 53 E N -0.301 119.999 120.200 0.167 0.000 2.097 53 E HA -0.223 4.128 4.350 0.000 0.000 0.196 53 E C 2.195 178.776 176.600 -0.032 0.000 1.000 53 E CA 1.560 57.934 56.400 -0.042 0.000 0.804 53 E CB -0.285 29.441 29.700 0.044 0.000 0.740 53 E HN 0.543 nan 8.360 nan 0.000 0.454 54 E N 0.064 120.305 120.200 0.069 0.000 2.058 54 E HA -0.192 4.158 4.350 0.000 0.000 0.194 54 E C 2.167 178.819 176.600 0.087 0.000 0.997 54 E CA 1.058 57.510 56.400 0.087 0.000 0.801 54 E CB -0.168 29.616 29.700 0.140 0.000 0.746 54 E HN 0.324 nan 8.360 nan 0.000 0.450 55 I N 0.660 121.271 120.570 0.068 0.000 2.113 55 I HA -0.233 3.937 4.170 0.000 0.000 0.238 55 I C 2.734 178.775 176.117 -0.127 0.000 1.070 55 I CA 1.015 62.270 61.300 -0.074 0.000 1.332 55 I CB -0.616 37.294 38.000 -0.150 0.000 1.044 55 I HN 0.044 nan 8.210 nan 0.000 0.402 56 V N 0.330 120.167 119.914 -0.129 0.000 2.828 56 V HA -0.244 3.876 4.120 0.000 0.000 0.260 56 V C 2.141 178.259 176.094 0.040 0.000 1.101 56 V CA 1.821 64.067 62.300 -0.091 0.000 1.123 56 V CB -0.708 30.950 31.823 -0.275 0.000 0.704 56 V HN 0.378 nan 8.190 nan 0.000 0.493 57 K N 0.238 120.623 120.400 -0.026 0.000 2.314 57 K HA 0.053 4.373 4.320 0.000 0.000 0.198 57 K C 1.742 178.358 176.600 0.028 0.000 1.045 57 K CA 1.360 57.636 56.287 -0.020 0.000 0.988 57 K CB 0.128 32.599 32.500 -0.048 0.000 0.783 57 K HN 0.785 nan 8.250 nan 0.000 0.484 58 T N -2.569 112.034 114.554 0.081 0.000 3.004 58 T HA 0.073 4.423 4.350 0.000 0.000 0.266 58 T C 0.792 175.619 174.700 0.211 0.000 0.986 58 T CA -0.459 61.731 62.100 0.150 0.000 0.902 58 T CB 0.321 69.333 68.868 0.239 0.000 1.118 58 T HN 0.028 nan 8.240 nan 0.000 0.522 59 S N 1.934 117.678 115.700 0.074 0.000 2.681 59 S HA 0.784 5.254 4.470 0.000 0.000 0.270 59 S C 0.038 174.668 174.600 0.050 0.000 1.209 59 S CA -0.069 58.121 58.200 -0.017 0.000 0.988 59 S CB 1.397 64.318 63.200 -0.464 0.000 1.006 59 S HN 0.842 nan 8.310 nan 0.000 0.558 60 S N -1.105 114.640 115.700 0.075 0.000 2.643 60 S HA 0.838 5.308 4.470 0.000 0.000 0.270 60 S C 0.508 175.177 174.600 0.114 0.000 1.166 60 S CA -0.386 57.819 58.200 0.008 0.000 0.815 60 S CB 0.405 63.583 63.200 -0.037 0.000 1.139 60 S HN 2.417 nan 8.310 nan 0.000 0.472 61 G N 0.854 109.710 108.800 0.094 0.000 2.550 61 G HA2 -0.058 3.902 3.960 0.000 0.000 0.277 61 G HA3 -0.058 3.902 3.960 0.000 0.000 0.277 61 G C 0.931 175.941 174.900 0.184 0.000 1.190 61 G CA 0.548 45.725 45.100 0.128 0.000 0.971 61 G HN 1.944 nan 8.290 nan 0.000 0.559 62 G N -0.541 108.345 108.800 0.144 0.000 2.421 62 G HA2 0.169 4.129 3.960 0.000 0.000 0.217 62 G HA3 0.169 4.129 3.960 0.000 0.000 0.217 62 G C 1.924 176.890 174.900 0.110 0.000 1.143 62 G CA 1.356 46.538 45.100 0.136 0.000 0.784 62 G HN 0.736 nan 8.290 nan 0.000 0.541 63 I N -0.290 120.332 120.570 0.086 0.000 2.226 63 I HA -0.124 4.046 4.170 0.000 0.000 0.245 63 I C 2.371 178.463 176.117 -0.041 0.000 1.100 63 I CA 0.950 62.249 61.300 -0.002 0.000 1.374 63 I CB -0.158 37.803 38.000 -0.065 0.000 1.057 63 I HN 0.224 nan 8.210 nan 0.000 0.413 64 F N 2.075 121.963 119.950 -0.104 0.000 2.051 64 F HA -0.262 4.265 4.527 0.000 0.000 0.296 64 F C 2.348 178.128 175.800 -0.033 0.000 1.122 64 F CA 1.778 59.718 58.000 -0.100 0.000 1.201 64 F CB -0.567 38.395 39.000 -0.063 0.000 0.978 64 F HN 0.047 nan 8.300 nan 0.000 0.472 65 N N 0.949 119.692 118.700 0.073 0.000 2.096 65 N HA -0.254 4.486 4.740 0.000 0.000 0.195 65 N C 1.329 176.805 175.510 -0.057 0.000 1.017 65 N CA 2.046 55.123 53.050 0.045 0.000 0.870 65 N CB -0.779 37.842 38.487 0.224 0.000 1.024 65 N HN 0.480 nan 8.380 nan 0.000 0.434 66 N N 0.023 118.715 118.700 -0.014 0.000 2.251 66 N HA 0.113 4.853 4.740 0.000 0.000 0.181 66 N C 1.706 177.139 175.510 -0.127 0.000 1.019 66 N CA 0.964 54.038 53.050 0.039 0.000 0.862 66 N CB -0.217 38.329 38.487 0.098 0.000 0.992 66 N HN 0.193 nan 8.380 nan 0.000 0.429 67 A N 1.042 123.722 122.820 -0.234 0.000 1.877 67 A HA -0.005 4.315 4.320 0.000 0.000 0.216 67 A C 2.276 179.683 177.584 -0.295 0.000 1.186 67 A CA 1.851 53.708 52.037 -0.300 0.000 0.620 67 A CB -1.129 17.668 19.000 -0.338 0.000 0.822 67 A HN 0.313 nan 8.150 nan 0.000 0.443 68 A N -1.396 121.119 122.820 -0.508 0.000 1.933 68 A HA -0.179 4.141 4.320 0.000 0.000 0.218 68 A C 2.103 179.502 177.584 -0.308 0.000 1.175 68 A CA 1.641 53.367 52.037 -0.518 0.000 0.628 68 A CB -0.448 17.927 19.000 -1.042 0.000 0.814 68 A HN 0.498 nan 8.150 nan 0.000 0.444 69 Q N -0.390 119.198 119.800 -0.354 0.000 2.224 69 Q HA -0.056 4.284 4.340 0.000 0.000 0.203 69 Q C 2.253 178.135 176.000 -0.197 0.000 0.970 69 Q CA 1.292 56.843 55.803 -0.419 0.000 0.865 69 Q CB -0.400 27.659 28.738 -1.131 0.000 0.922 69 Q HN 0.526 nan 8.270 nan 0.000 0.445 70 V N -0.776 119.094 119.914 -0.073 0.000 2.323 70 V HA -0.195 3.925 4.120 0.000 0.000 0.244 70 V C 1.830 178.057 176.094 0.222 0.000 1.041 70 V CA 1.513 63.925 62.300 0.186 0.000 1.025 70 V CB -0.604 31.273 31.823 0.090 0.000 0.656 70 V HN 0.395 nan 8.190 nan 0.000 0.451 71 W N 1.520 122.788 121.300 -0.053 0.000 2.353 71 W HA -0.193 4.467 4.660 0.000 0.000 0.319 71 W C 2.390 178.858 176.519 -0.086 0.000 1.207 71 W CA 2.261 59.579 57.345 -0.047 0.000 1.291 71 W CB -0.566 28.820 29.460 -0.124 0.000 1.159 71 W HN 0.257 nan 8.180 nan 0.000 0.478 72 N N -1.568 117.133 118.700 0.001 0.000 2.132 72 N HA -0.297 4.443 4.740 0.000 0.000 0.191 72 N C 1.316 176.460 175.510 -0.608 0.000 1.015 72 N CA 1.859 54.626 53.050 -0.472 0.000 0.864 72 N CB -0.505 37.188 38.487 -1.324 0.000 1.006 72 N HN 0.287 nan 8.380 nan 0.000 0.430 73 H N -0.471 118.340 119.070 -0.432 0.000 2.395 73 H HA 0.034 4.590 4.556 0.000 0.000 0.299 73 H C 2.115 177.074 175.328 -0.616 0.000 1.070 73 H CA 1.385 57.071 56.048 -0.603 0.000 1.356 73 H CB -0.073 29.146 29.762 -0.905 0.000 1.401 73 H HN 0.125 nan 8.280 nan 0.000 0.524 74 T N 0.434 114.901 114.554 -0.145 0.000 2.737 74 T HA -0.171 4.179 4.350 0.000 0.000 0.265 74 T C 1.728 176.303 174.700 -0.208 0.000 1.038 74 T CA 1.273 63.401 62.100 0.046 0.000 1.144 74 T CB -0.518 68.361 68.868 0.019 0.000 0.866 74 T HN 0.207 nan 8.240 nan 0.000 0.434 75 F N 1.191 120.764 119.950 -0.628 0.000 2.069 75 F HA -0.174 4.353 4.527 0.000 0.000 0.298 75 F C 2.206 177.785 175.800 -0.369 0.000 1.113 75 F CA 1.159 58.792 58.000 -0.611 0.000 1.214 75 F CB -0.711 37.720 39.000 -0.949 0.000 0.978 75 F HN 0.214 nan 8.300 nan 0.000 0.474 76 Y N -0.703 119.349 120.300 -0.415 0.000 2.193 76 Y HA -0.297 4.253 4.550 0.000 0.000 0.285 76 Y C 1.913 177.543 175.900 -0.451 0.000 1.166 76 Y CA 1.950 59.774 58.100 -0.460 0.000 1.181 76 Y CB -0.978 37.179 38.460 -0.505 0.000 0.976 76 Y HN 0.204 nan 8.280 nan 0.000 0.520 77 W N 0.282 121.424 121.300 -0.264 0.000 2.436 77 W HA -0.088 4.572 4.660 0.000 0.000 0.284 77 W C 2.010 178.299 176.519 -0.384 0.000 1.225 77 W CA 0.866 58.034 57.345 -0.296 0.000 1.271 77 W CB -0.350 28.978 29.460 -0.220 0.000 1.114 77 W HN 0.073 nan 8.180 nan 0.000 0.559 78 N N -0.817 117.616 118.700 -0.444 0.000 2.354 78 N HA -0.085 4.655 4.740 0.000 0.000 0.179 78 N C 1.133 176.022 175.510 -1.034 0.000 1.021 78 N CA 0.953 53.470 53.050 -0.888 0.000 0.887 78 N CB -0.290 37.245 38.487 -1.586 0.000 0.974 78 N HN 0.003 nan 8.380 nan 0.000 0.437 79 C N 0.727 119.520 119.300 -0.845 0.000 2.511 79 C HA 0.167 4.627 4.460 0.000 0.000 0.277 79 C C 0.595 175.293 174.990 -0.486 0.000 1.451 79 C CA -0.012 58.669 59.018 -0.562 0.000 1.735 79 C CB -1.801 25.679 27.740 -0.434 0.000 1.704 79 C HN 0.269 nan 8.230 nan 0.000 0.571 80 L N 0.152 121.122 121.223 -0.423 0.000 2.333 80 L HA 0.727 5.067 4.340 0.000 0.000 0.263 80 L C -0.245 176.400 176.870 -0.375 0.000 1.014 80 L CA 0.049 54.648 54.840 -0.402 0.000 0.820 80 L CB 1.851 43.693 42.059 -0.361 0.000 1.352 80 L HN 0.122 nan 8.230 nan 0.000 0.421 81 S N -0.478 114.936 115.700 -0.477 0.000 2.614 81 S HA 0.456 4.926 4.470 0.000 0.000 0.280 81 S C -3.182 171.186 174.600 -0.386 0.000 1.111 81 S CA -1.063 56.841 58.200 -0.494 0.000 0.847 81 S CB 1.461 64.530 63.200 -0.218 0.000 1.079 81 S HN 0.380 nan 8.310 nan 0.000 0.452 82 P HA 0.379 nan 4.420 nan 0.000 0.276 82 P C -0.635 176.602 177.300 -0.105 0.000 1.244 82 P CA -0.059 62.929 63.100 -0.186 0.000 0.801 82 P CB -0.239 31.374 31.700 -0.146 0.000 1.006 83 N N -1.501 117.164 118.700 -0.057 0.000 2.705 83 N HA -0.119 4.621 4.740 0.000 0.000 0.255 83 N C 0.053 175.541 175.510 -0.035 0.000 1.008 83 N CA 0.767 53.799 53.050 -0.030 0.000 0.742 83 N CB -1.423 37.052 38.487 -0.020 0.000 0.906 83 N HN 0.663 nan 8.380 nan 0.000 0.541 84 A N -0.604 122.184 122.820 -0.054 0.000 4.069 84 A HA 1.003 5.323 4.320 0.000 0.000 0.188 84 A C 1.066 178.632 177.584 -0.030 0.000 0.718 84 A CA 0.223 52.231 52.037 -0.049 0.000 0.753 84 A CB 0.307 19.238 19.000 -0.115 0.000 1.566 84 A HN 1.182 nan 8.150 nan 0.000 0.836 85 G N -2.045 106.734 108.800 -0.035 0.000 2.499 85 G HA2 0.461 4.421 3.960 0.000 0.000 0.232 85 G HA3 0.461 4.421 3.960 0.000 0.000 0.232 85 G C 1.358 176.407 174.900 0.248 0.000 1.251 85 G CA 0.926 46.057 45.100 0.052 0.000 0.917 85 G HN 2.965 nan 8.290 nan 0.000 0.580 86 G N -1.413 107.506 108.800 0.197 0.000 2.509 86 G HA2 0.246 4.206 3.960 0.000 0.000 0.259 86 G HA3 0.246 4.206 3.960 0.000 0.000 0.259 86 G C -0.046 174.833 174.900 -0.036 0.000 1.169 86 G CA 1.597 46.752 45.100 0.091 0.000 0.953 86 G HN 1.943 nan 8.290 nan 0.000 0.563 87 Q N 0.183 119.715 119.800 -0.448 0.000 2.462 87 Q HA 0.569 4.909 4.340 0.000 0.000 0.285 87 Q C -2.909 172.343 176.000 -1.246 0.000 1.035 87 Q CA -1.726 53.267 55.803 -1.350 0.000 0.799 87 Q CB 3.010 30.893 28.738 -1.425 0.000 1.452 87 Q HN 0.605 nan 8.270 nan 0.000 0.404 88 P HA 0.115 nan 4.420 nan 0.000 0.277 88 P C -0.708 176.249 177.300 -0.572 0.000 1.240 88 P CA -0.015 62.563 63.100 -0.869 0.000 0.798 88 P CB 1.191 32.352 31.700 -0.897 0.000 0.979 89 T N -2.515 111.848 114.554 -0.318 0.000 2.910 89 T HA 0.703 5.053 4.350 0.000 0.000 0.287 89 T C 0.482 175.092 174.700 -0.150 0.000 1.050 89 T CA 0.065 62.028 62.100 -0.229 0.000 1.011 89 T CB 1.185 69.959 68.868 -0.157 0.000 1.195 89 T HN 0.783 nan 8.240 nan 0.000 0.540 90 G N 0.660 109.396 108.800 -0.107 0.000 2.525 90 G HA2 0.090 4.050 3.960 0.000 0.000 0.248 90 G HA3 0.090 4.050 3.960 0.000 0.000 0.248 90 G C 1.084 175.959 174.900 -0.040 0.000 1.238 90 G CA 0.640 45.712 45.100 -0.048 0.000 0.926 90 G HN 1.728 nan 8.290 nan 0.000 0.574 91 A N -0.797 122.052 122.820 0.048 0.000 1.933 91 A HA 0.200 4.520 4.320 0.000 0.000 0.218 91 A C 2.647 180.194 177.584 -0.063 0.000 1.175 91 A CA 2.330 54.449 52.037 0.137 0.000 0.628 91 A CB -0.382 18.849 19.000 0.384 0.000 0.814 91 A HN 1.266 nan 8.150 nan 0.000 0.444 92 L N -0.597 120.469 121.223 -0.263 0.000 1.970 92 L HA -0.250 4.090 4.340 0.000 0.000 0.212 92 L C 2.988 179.558 176.870 -0.501 0.000 1.071 92 L CA 1.821 56.213 54.840 -0.747 0.000 0.751 92 L CB -0.650 41.152 42.059 -0.429 0.000 0.889 92 L HN 0.450 nan 8.230 nan 0.000 0.432 93 A N -0.469 122.135 122.820 -0.359 0.000 1.948 93 A HA -0.276 4.044 4.320 0.000 0.000 0.220 93 A C 1.827 179.283 177.584 -0.214 0.000 1.177 93 A CA 2.151 53.990 52.037 -0.330 0.000 0.636 93 A CB -0.614 18.193 19.000 -0.322 0.000 0.815 93 A HN 0.521 nan 8.150 nan 0.000 0.449 94 D N -0.117 120.188 120.400 -0.159 0.000 2.097 94 D HA -0.016 4.624 4.640 0.000 0.000 0.197 94 D C 2.314 178.570 176.300 -0.074 0.000 0.984 94 D CA 1.518 55.467 54.000 -0.085 0.000 0.826 94 D CB -0.548 40.232 40.800 -0.034 0.000 0.973 94 D HN 0.408 nan 8.370 nan 0.000 0.460 95 A N 0.693 123.444 122.820 -0.116 0.000 1.908 95 A HA -0.170 4.150 4.320 0.000 0.000 0.218 95 A C 2.375 179.923 177.584 -0.059 0.000 1.181 95 A CA 1.058 53.049 52.037 -0.076 0.000 0.627 95 A CB -0.716 18.179 19.000 -0.175 0.000 0.818 95 A HN 0.193 nan 8.150 nan 0.000 0.445 96 I N -0.219 120.297 120.570 -0.091 0.000 2.133 96 I HA -0.243 3.927 4.170 0.000 0.000 0.238 96 I C 2.237 178.451 176.117 0.162 0.000 1.074 96 I CA 1.273 62.626 61.300 0.089 0.000 1.342 96 I CB -0.440 37.479 38.000 -0.135 0.000 1.053 96 I HN 0.376 nan 8.210 nan 0.000 0.404 97 N N 0.774 119.500 118.700 0.042 0.000 2.272 97 N HA -0.167 4.573 4.740 0.000 0.000 0.185 97 N C 1.676 177.210 175.510 0.039 0.000 1.014 97 N CA 1.542 54.624 53.050 0.053 0.000 0.870 97 N CB -0.057 38.425 38.487 -0.007 0.000 0.975 97 N HN 0.369 nan 8.380 nan 0.000 0.433 98 A N 0.328 123.150 122.820 0.003 0.000 2.095 98 A HA 0.339 4.659 4.320 0.000 0.000 0.212 98 A C 2.144 179.689 177.584 -0.065 0.000 1.162 98 A CA 0.811 52.837 52.037 -0.018 0.000 0.753 98 A CB 0.056 19.047 19.000 -0.016 0.000 0.840 98 A HN 0.283 nan 8.150 nan 0.000 0.468 99 A N -1.547 121.192 122.820 -0.135 0.000 1.997 99 A HA 0.382 4.703 4.320 0.000 0.000 0.212 99 A C 1.389 178.645 177.584 -0.546 0.000 1.178 99 A CA 0.820 52.630 52.037 -0.378 0.000 0.698 99 A CB -0.259 18.410 19.000 -0.551 0.000 0.842 99 A HN 0.414 nan 8.150 nan 0.000 0.458 100 F N -1.709 118.294 119.950 0.087 0.000 2.706 100 F HA 0.403 4.930 4.527 0.000 0.000 0.308 100 F C 1.904 177.745 175.800 0.069 0.000 1.095 100 F CA 0.410 58.474 58.000 0.108 0.000 1.244 100 F CB 0.661 39.777 39.000 0.193 0.000 1.063 100 F HN 0.361 nan 8.300 nan 0.000 0.582 101 G N 0.442 109.337 108.800 0.158 0.000 2.527 101 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 101 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 101 G C 0.322 175.281 174.900 0.097 0.000 1.177 101 G CA 0.191 45.352 45.100 0.102 0.000 0.695 101 G HN 0.799 nan 8.290 nan 0.000 0.517 102 S N -1.485 114.299 115.700 0.140 0.000 2.587 102 S HA 0.617 5.087 4.470 0.000 0.000 0.269 102 S C 0.217 174.911 174.600 0.157 0.000 1.154 102 S CA 0.390 58.656 58.200 0.110 0.000 0.824 102 S CB 1.006 64.246 63.200 0.066 0.000 1.118 102 S HN 1.244 nan 8.310 nan 0.000 0.462 103 F N 1.576 121.485 119.950 -0.067 0.000 2.186 103 F HA 0.048 4.575 4.527 0.000 0.000 0.299 103 F C 1.626 177.380 175.800 -0.076 0.000 1.090 103 F CA 1.943 59.870 58.000 -0.121 0.000 1.307 103 F CB -0.395 38.452 39.000 -0.255 0.000 1.019 103 F HN 0.705 nan 8.300 nan 0.000 0.489 104 D N 0.110 120.476 120.400 -0.057 0.000 2.144 104 D HA -0.131 4.509 4.640 0.000 0.000 0.200 104 D C 2.154 178.344 176.300 -0.183 0.000 0.978 104 D CA 1.062 54.951 54.000 -0.186 0.000 0.833 104 D CB -0.151 40.603 40.800 -0.075 0.000 0.961 104 D HN 0.243 nan 8.370 nan 0.000 0.470 105 K N -0.226 120.139 120.400 -0.058 0.000 2.288 105 K HA -0.065 4.255 4.320 0.000 0.000 0.201 105 K C 1.989 178.560 176.600 -0.048 0.000 1.048 105 K CA 0.165 56.444 56.287 -0.013 0.000 0.956 105 K CB -0.163 32.386 32.500 0.083 0.000 0.746 105 K HN 0.256 nan 8.250 nan 0.000 0.461 106 F N 2.453 122.234 119.950 -0.281 0.000 2.163 106 F HA -0.085 4.442 4.527 0.000 0.000 0.297 106 F C 1.911 177.419 175.800 -0.487 0.000 1.094 106 F CA 1.283 58.935 58.000 -0.581 0.000 1.290 106 F CB 0.007 38.614 39.000 -0.654 0.000 1.017 106 F HN -0.207 nan 8.300 nan 0.000 0.483 107 K N 0.399 120.292 120.400 -0.846 0.000 2.057 107 K HA -0.209 4.111 4.320 0.000 0.000 0.207 107 K C 2.070 178.444 176.600 -0.377 0.000 1.049 107 K CA 1.877 57.586 56.287 -0.963 0.000 0.931 107 K CB -0.374 31.367 32.500 -1.266 0.000 0.714 107 K HN 0.422 nan 8.250 nan 0.000 0.440 108 E N 0.939 120.969 120.200 -0.284 0.000 2.038 108 E HA -0.217 4.133 4.350 0.000 0.000 0.195 108 E C 1.900 178.452 176.600 -0.081 0.000 1.000 108 E CA 1.454 57.781 56.400 -0.121 0.000 0.803 108 E CB 0.114 29.763 29.700 -0.085 0.000 0.750 108 E HN 0.291 nan 8.360 nan 0.000 0.448 109 E N -0.655 119.471 120.200 -0.124 0.000 2.208 109 E HA -0.140 4.210 4.350 0.000 0.000 0.193 109 E C 1.716 178.264 176.600 -0.087 0.000 0.988 109 E CA 0.372 56.730 56.400 -0.069 0.000 0.828 109 E CB -0.027 29.673 29.700 0.001 0.000 0.763 109 E HN 0.214 nan 8.360 nan 0.000 0.478 110 F N 1.152 120.884 119.950 -0.364 0.000 2.163 110 F HA -0.134 4.393 4.527 0.000 0.000 0.297 110 F C 2.285 178.035 175.800 -0.083 0.000 1.094 110 F CA 1.287 59.129 58.000 -0.264 0.000 1.290 110 F CB -0.200 38.524 39.000 -0.460 0.000 1.017 110 F HN -0.139 nan 8.300 nan 0.000 0.483 111 T N 0.159 114.852 114.554 0.232 0.000 2.708 111 T HA -0.187 4.163 4.350 0.000 0.000 0.266 111 T C 1.896 176.578 174.700 -0.030 0.000 1.037 111 T CA 1.592 63.773 62.100 0.135 0.000 1.146 111 T CB -0.204 68.778 68.868 0.190 0.000 0.865 111 T HN -0.021 nan 8.240 nan 0.000 0.435 112 K N 0.796 121.178 120.400 -0.030 0.000 2.063 112 K HA -0.031 4.290 4.320 0.000 0.000 0.208 112 K C 2.476 179.034 176.600 -0.070 0.000 1.048 112 K CA 1.347 57.609 56.287 -0.041 0.000 0.928 112 K CB -0.841 31.648 32.500 -0.019 0.000 0.713 112 K HN 0.213 nan 8.250 nan 0.000 0.442 113 T N -0.140 114.346 114.554 -0.113 0.000 2.821 113 T HA -0.068 4.282 4.350 0.000 0.000 0.267 113 T C 1.893 176.481 174.700 -0.187 0.000 1.046 113 T CA 1.542 63.561 62.100 -0.135 0.000 1.139 113 T CB -0.169 68.591 68.868 -0.180 0.000 0.871 113 T HN 0.160 nan 8.240 nan 0.000 0.454 114 S N 0.703 116.228 115.700 -0.293 0.000 2.335 114 S HA -0.040 4.430 4.470 0.000 0.000 0.217 114 S C 2.300 176.791 174.600 -0.182 0.000 1.032 114 S CA 0.764 58.786 58.200 -0.296 0.000 0.985 114 S CB -0.493 62.473 63.200 -0.390 0.000 0.896 114 S HN 0.239 nan 8.310 nan 0.000 0.445 115 V N 1.677 121.500 119.914 -0.152 0.000 2.469 115 V HA -0.136 3.984 4.120 0.000 0.000 0.251 115 V C 2.291 178.344 176.094 -0.068 0.000 1.064 115 V CA 1.823 64.054 62.300 -0.115 0.000 1.066 115 V CB -1.199 30.567 31.823 -0.095 0.000 0.667 115 V HN 0.609 nan 8.190 nan 0.000 0.461 116 G N -0.894 107.876 108.800 -0.050 0.000 2.920 116 G HA2 -0.038 3.922 3.960 0.000 0.000 0.208 116 G HA3 -0.038 3.922 3.960 0.000 0.000 0.208 116 G C 0.663 175.578 174.900 0.026 0.000 1.159 116 G CA 0.185 45.284 45.100 -0.002 0.000 0.784 116 G HN 0.459 nan 8.290 nan 0.000 0.535 117 T N 1.417 115.964 114.554 -0.011 0.000 2.752 117 T HA 0.202 4.552 4.350 0.000 0.000 0.295 117 T C -0.648 174.065 174.700 0.021 0.000 0.923 117 T CA -0.306 61.800 62.100 0.010 0.000 1.112 117 T CB 0.685 69.530 68.868 -0.039 0.000 0.884 117 T HN 0.112 nan 8.240 nan 0.000 0.525 118 F N 4.462 124.378 119.950 -0.057 0.000 2.466 118 F HA 0.479 5.006 4.527 0.000 0.000 0.363 118 F C 1.141 176.881 175.800 -0.101 0.000 1.109 118 F CA 0.827 58.787 58.000 -0.066 0.000 1.161 118 F CB -0.601 38.370 39.000 -0.048 0.000 1.117 118 F HN 0.890 nan 8.300 nan 0.000 0.539 119 G N 3.447 111.790 108.800 -0.762 0.000 2.503 119 G HA2 -0.192 3.768 3.960 0.000 0.000 0.235 119 G HA3 -0.192 3.768 3.960 0.000 0.000 0.235 119 G C -0.677 173.915 174.900 -0.512 0.000 1.179 119 G CA -0.367 44.353 45.100 -0.634 0.000 0.944 119 G HN 0.758 nan 8.290 nan 0.000 0.580 120 S N 1.062 116.389 115.700 -0.622 0.000 2.499 120 S HA 0.730 5.200 4.470 0.000 0.000 0.279 120 S C 0.676 174.890 174.600 -0.644 0.000 1.219 120 S CA 0.777 58.359 58.200 -1.029 0.000 1.062 120 S CB 0.974 63.029 63.200 -1.908 0.000 0.978 120 S HN 2.043 nan 8.310 nan 0.000 0.489 121 G N 1.640 110.153 108.800 -0.478 0.000 2.428 121 G HA2 0.550 4.510 3.960 0.000 0.000 0.305 121 G HA3 0.550 4.510 3.960 0.000 0.000 0.305 121 G C -2.561 172.251 174.900 -0.147 0.000 1.260 121 G CA -0.816 44.280 45.100 -0.006 0.000 0.853 121 G HN 0.554 nan 8.290 nan 0.000 0.480 122 W N -0.755 120.552 121.300 0.013 0.000 3.032 122 W HA 0.661 5.321 4.660 0.000 0.000 0.335 122 W C 0.211 176.525 176.519 -0.342 0.000 1.154 122 W CA -0.540 56.647 57.345 -0.265 0.000 1.204 122 W CB 2.186 31.351 29.460 -0.492 0.000 1.416 122 W HN 0.882 nan 8.180 nan 0.000 0.521 123 G N 0.952 109.563 108.800 -0.315 0.000 2.343 123 G HA2 0.644 4.604 3.960 0.000 0.000 0.319 123 G HA3 0.644 4.604 3.960 0.000 0.000 0.319 123 G C -1.945 172.737 174.900 -0.363 0.000 1.126 123 G CA -0.479 44.380 45.100 -0.401 0.000 0.889 123 G HN 0.421 nan 8.290 nan 0.000 0.457 124 W N 0.934 122.217 121.300 -0.030 0.000 2.962 124 W HA 0.601 5.261 4.660 0.000 0.000 0.341 124 W C -0.816 175.980 176.519 0.463 0.000 1.155 124 W CA -1.020 56.503 57.345 0.298 0.000 1.165 124 W CB 2.282 31.895 29.460 0.255 0.000 1.435 124 W HN 0.436 nan 8.180 nan 0.000 0.546 125 L N 4.046 125.845 121.223 0.959 0.000 2.343 125 L HA 0.803 5.143 4.340 0.000 0.000 0.278 125 L C -0.666 176.595 176.870 0.651 0.000 0.996 125 L CA -0.879 54.466 54.840 0.842 0.000 0.831 125 L CB 0.699 43.316 42.059 0.931 0.000 1.232 125 L HN 0.362 nan 8.230 nan 0.000 0.413 126 V N 2.115 122.332 119.914 0.504 0.000 3.113 126 V HA 0.713 4.833 4.120 0.000 0.000 0.316 126 V C -0.798 175.490 176.094 0.324 0.000 1.125 126 V CA -0.957 61.559 62.300 0.360 0.000 1.026 126 V CB 1.866 33.813 31.823 0.207 0.000 1.080 126 V HN 0.872 nan 8.190 nan 0.000 0.444 127 K N 1.795 122.349 120.400 0.257 0.000 2.450 127 K HA 0.477 4.797 4.320 0.000 0.000 0.257 127 K C -0.207 176.476 176.600 0.138 0.000 0.953 127 K CA -0.702 55.726 56.287 0.234 0.000 0.844 127 K CB 1.375 34.037 32.500 0.270 0.000 1.103 127 K HN 0.794 nan 8.250 nan 0.000 0.429 128 K N 1.641 122.109 120.400 0.115 0.000 2.136 128 K HA 0.114 4.434 4.320 0.000 0.000 0.237 128 K C 1.094 177.720 176.600 0.043 0.000 1.048 128 K CA 0.398 56.724 56.287 0.065 0.000 0.880 128 K CB 0.583 33.117 32.500 0.058 0.000 1.105 128 K HN 0.765 nan 8.250 nan 0.000 0.507 129 A N 1.220 124.052 122.820 0.021 0.000 2.121 129 A HA -0.138 4.182 4.320 0.000 0.000 0.218 129 A C 0.959 178.549 177.584 0.010 0.000 1.154 129 A CA 1.787 53.829 52.037 0.009 0.000 0.679 129 A CB -0.403 18.597 19.000 -0.000 0.000 0.795 129 A HN 0.726 nan 8.150 nan 0.000 0.458 130 D N -2.049 118.362 120.400 0.019 0.000 2.395 130 D HA 0.287 4.927 4.640 0.000 0.000 0.226 130 D C 1.119 177.436 176.300 0.028 0.000 1.146 130 D CA 0.528 54.539 54.000 0.018 0.000 0.830 130 D CB -0.709 40.102 40.800 0.018 0.000 0.958 130 D HN 0.575 nan 8.370 nan 0.000 0.501 131 G N 0.607 109.428 108.800 0.035 0.000 2.196 131 G HA2 -0.329 3.632 3.960 0.000 0.000 0.268 131 G HA3 -0.329 3.632 3.960 0.000 0.000 0.268 131 G C 0.448 175.418 174.900 0.117 0.000 0.975 131 G CA 0.675 45.807 45.100 0.053 0.000 0.648 131 G HN 0.635 nan 8.290 nan 0.000 0.538 132 S N 0.348 116.104 115.700 0.095 0.000 2.601 132 S HA 0.737 5.207 4.470 0.000 0.000 0.271 132 S C 0.477 175.158 174.600 0.135 0.000 1.305 132 S CA -0.923 57.334 58.200 0.095 0.000 1.022 132 S CB 2.072 65.300 63.200 0.046 0.000 0.940 132 S HN 0.438 nan 8.310 nan 0.000 0.525 133 L N 1.477 122.774 121.223 0.123 0.000 2.418 133 L HA 0.695 5.035 4.340 0.000 0.000 0.265 133 L C 0.340 177.318 176.870 0.179 0.000 1.143 133 L CA -0.480 54.478 54.840 0.196 0.000 0.809 133 L CB 1.009 43.195 42.059 0.212 0.000 1.124 133 L HN 0.959 nan 8.230 nan 0.000 0.456 134 A N 3.125 126.148 122.820 0.338 0.000 2.604 134 A HA 0.683 5.003 4.320 0.000 0.000 0.295 134 A C -1.330 176.536 177.584 0.471 0.000 1.067 134 A CA -0.572 51.670 52.037 0.343 0.000 0.683 134 A CB 1.414 20.537 19.000 0.203 0.000 1.281 134 A HN 0.569 nan 8.150 nan 0.000 0.407 135 L N 0.865 122.355 121.223 0.445 0.000 2.334 135 L HA 0.828 5.168 4.340 0.000 0.000 0.275 135 L C 0.374 177.400 176.870 0.261 0.000 1.036 135 L CA -0.518 54.554 54.840 0.387 0.000 0.807 135 L CB 1.872 44.126 42.059 0.325 0.000 1.231 135 L HN 0.995 nan 8.230 nan 0.000 0.438 136 A N 1.538 124.517 122.820 0.265 0.000 2.515 136 A HA 0.654 4.974 4.320 0.000 0.000 0.298 136 A C -1.023 176.748 177.584 0.311 0.000 1.059 136 A CA -0.458 51.718 52.037 0.232 0.000 0.698 136 A CB 2.077 21.176 19.000 0.164 0.000 1.289 136 A HN 0.495 nan 8.150 nan 0.000 0.404 137 S N 1.085 116.930 115.700 0.241 0.000 2.596 137 S HA 0.693 5.163 4.470 0.000 0.000 0.318 137 S C -0.169 174.602 174.600 0.286 0.000 1.097 137 S CA 0.214 58.559 58.200 0.243 0.000 1.080 137 S CB 0.516 63.780 63.200 0.106 0.000 0.991 137 S HN 1.571 nan 8.310 nan 0.000 0.471 138 T N 2.698 117.519 114.554 0.446 0.000 2.895 138 T HA 0.733 5.083 4.350 0.000 0.000 0.283 138 T C -0.271 174.656 174.700 0.378 0.000 1.014 138 T CA -0.708 61.638 62.100 0.411 0.000 1.037 138 T CB 0.857 70.050 68.868 0.542 0.000 1.006 138 T HN 0.449 nan 8.240 nan 0.000 0.468 139 I N 2.317 123.060 120.570 0.288 0.000 2.437 139 I HA 0.577 4.747 4.170 0.000 0.000 0.298 139 I C 1.350 177.647 176.117 0.300 0.000 0.984 139 I CA 0.640 62.071 61.300 0.219 0.000 1.214 139 I CB 1.150 39.231 38.000 0.135 0.000 1.365 139 I HN 1.156 nan 8.210 nan 0.000 0.469 140 G N 4.727 113.681 108.800 0.257 0.000 2.601 140 G HA2 -0.316 3.644 3.960 0.000 0.000 0.306 140 G HA3 -0.316 3.644 3.960 0.000 0.000 0.306 140 G C 0.687 176.080 174.900 0.823 0.000 1.172 140 G CA 0.436 45.800 45.100 0.440 0.000 0.966 140 G HN 1.087 nan 8.290 nan 0.000 0.542 141 A N 1.313 124.483 122.820 0.583 0.000 2.535 141 A HA 0.687 5.007 4.320 0.000 0.000 0.273 141 A C 1.384 179.127 177.584 0.265 0.000 1.267 141 A CA 1.376 53.645 52.037 0.386 0.000 0.940 141 A CB -0.326 18.743 19.000 0.115 0.000 1.101 141 A HN 2.200 nan 8.150 nan 0.000 0.521 142 G N -0.541 108.505 108.800 0.411 0.000 2.265 142 G HA2 0.269 4.229 3.960 0.000 0.000 0.240 142 G HA3 0.269 4.229 3.960 0.000 0.000 0.240 142 G C -0.143 174.871 174.900 0.191 0.000 1.270 142 G CA 0.528 45.833 45.100 0.341 0.000 0.901 142 G HN 0.566 nan 8.290 nan 0.000 0.507 143 C N 4.972 124.286 119.300 0.024 0.000 2.396 143 C HA 0.614 5.074 4.460 0.000 0.000 0.321 143 C C -1.231 173.452 174.990 -0.511 0.000 1.233 143 C CA -1.704 57.112 59.018 -0.337 0.000 1.440 143 C CB 1.758 29.321 27.740 -0.295 0.000 2.110 143 C HN 0.616 nan 8.230 nan 0.000 0.473 144 P HA -0.069 nan 4.420 nan 0.000 0.222 144 P C 1.562 178.598 177.300 -0.440 0.000 1.147 144 P CA 1.126 63.847 63.100 -0.631 0.000 0.790 144 P CB 0.038 31.285 31.700 -0.753 0.000 0.780 145 L N -0.567 120.339 121.223 -0.529 0.000 2.129 145 L HA -0.181 4.159 4.340 0.000 0.000 0.212 145 L C 2.329 179.035 176.870 -0.272 0.000 1.087 145 L CA 2.328 56.901 54.840 -0.443 0.000 0.757 145 L CB -1.548 40.122 42.059 -0.647 0.000 0.896 145 L HN 0.195 nan 8.230 nan 0.000 0.434 146 T N -2.408 112.015 114.554 -0.218 0.000 3.072 146 T HA -0.038 4.312 4.350 0.000 0.000 0.266 146 T C 1.307 175.934 174.700 -0.122 0.000 1.127 146 T CA 0.558 62.579 62.100 -0.133 0.000 1.107 146 T CB -0.427 68.388 68.868 -0.089 0.000 0.910 146 T HN 0.482 nan 8.240 nan 0.000 0.513 147 I N -1.616 118.871 120.570 -0.139 0.000 3.928 147 I HA 0.617 4.787 4.170 0.000 0.000 0.335 147 I C 1.671 177.734 176.117 -0.089 0.000 1.325 147 I CA -0.186 61.052 61.300 -0.103 0.000 1.107 147 I CB -0.383 37.557 38.000 -0.100 0.000 1.014 147 I HN 0.237 nan 8.210 nan 0.000 0.400 148 G N 0.962 109.700 108.800 -0.104 0.000 2.148 148 G HA2 -0.234 3.726 3.960 0.000 0.000 0.254 148 G HA3 -0.234 3.726 3.960 0.000 0.000 0.254 148 G C -0.172 174.686 174.900 -0.071 0.000 0.981 148 G CA 0.248 45.300 45.100 -0.080 0.000 0.670 148 G HN 0.429 nan 8.290 nan 0.000 0.528 149 D N 0.022 120.365 120.400 -0.095 0.000 2.388 149 D HA 0.616 5.256 4.640 0.000 0.000 0.254 149 D C 0.363 176.620 176.300 -0.071 0.000 1.111 149 D CA 0.296 54.258 54.000 -0.063 0.000 0.993 149 D CB 0.931 41.690 40.800 -0.068 0.000 1.118 149 D HN 0.027 nan 8.370 nan 0.000 0.502 150 T N 2.019 116.575 114.554 0.002 0.000 2.809 150 T HA 0.437 4.787 4.350 0.000 0.000 0.296 150 T C -2.520 172.253 174.700 0.121 0.000 1.015 150 T CA -1.398 60.728 62.100 0.043 0.000 0.954 150 T CB 1.654 70.577 68.868 0.092 0.000 0.950 150 T HN 0.062 nan 8.240 nan 0.000 0.450 151 P HA 0.306 nan 4.420 nan 0.000 0.276 151 P C 0.167 177.809 177.300 0.570 0.000 1.235 151 P CA -0.340 62.915 63.100 0.258 0.000 0.772 151 P CB 0.847 32.523 31.700 -0.041 0.000 0.871 152 L N 1.997 123.631 121.223 0.685 0.000 2.547 152 L HA 0.376 4.717 4.340 0.000 0.000 0.218 152 L C 0.547 177.821 176.870 0.672 0.000 1.048 152 L CA 0.302 55.518 54.840 0.628 0.000 0.859 152 L CB 0.014 42.367 42.059 0.491 0.000 1.128 152 L HN 0.252 nan 8.230 nan 0.000 0.483 153 L N -0.843 120.834 121.223 0.757 0.000 2.472 153 L HA 0.633 4.973 4.340 0.000 0.000 0.260 153 L C -0.937 176.394 176.870 0.769 0.000 0.963 153 L CA 0.116 55.317 54.840 0.601 0.000 0.829 153 L CB 2.462 44.745 42.059 0.375 0.000 1.348 153 L HN -0.182 nan 8.230 nan 0.000 0.408 154 T N 2.880 117.758 114.554 0.540 0.000 2.903 154 T HA 0.596 4.946 4.350 0.000 0.000 0.299 154 T C -1.803 173.034 174.700 0.228 0.000 1.093 154 T CA -0.377 61.877 62.100 0.257 0.000 1.002 154 T CB 1.130 69.833 68.868 -0.276 0.000 1.127 154 T HN 0.797 nan 8.240 nan 0.000 0.488 155 C N 4.110 123.403 119.300 -0.011 0.000 2.381 155 C HA 0.602 5.062 4.460 0.000 0.000 0.328 155 C C -0.610 174.208 174.990 -0.288 0.000 1.190 155 C CA -0.824 58.033 59.018 -0.269 0.000 1.369 155 C CB 0.211 27.480 27.740 -0.787 0.000 2.029 155 C HN 0.956 nan 8.230 nan 0.000 0.448 156 D N 3.264 123.402 120.400 -0.437 0.000 2.343 156 D HA 0.248 4.888 4.640 0.000 0.000 0.255 156 D C 0.903 176.883 176.300 -0.533 0.000 1.187 156 D CA 0.046 53.407 54.000 -1.066 0.000 0.875 156 D CB 1.277 40.994 40.800 -1.806 0.000 1.136 156 D HN 0.571 nan 8.370 nan 0.000 0.469 157 V N 1.392 121.005 119.914 -0.502 0.000 3.214 157 V HA 0.341 4.461 4.120 0.000 0.000 0.330 157 V C 0.315 176.281 176.094 -0.214 0.000 1.403 157 V CA -1.041 61.133 62.300 -0.209 0.000 1.143 157 V CB -1.183 30.531 31.823 -0.182 0.000 1.098 157 V HN 0.320 nan 8.190 nan 0.000 0.463 158 W N 1.973 122.835 121.300 -0.731 0.000 2.210 158 W HA 0.285 4.945 4.660 0.000 0.000 0.330 158 W C 1.557 177.565 176.519 -0.852 0.000 1.334 158 W CA 0.156 57.034 57.345 -0.778 0.000 1.227 158 W CB 0.408 29.211 29.460 -1.095 0.000 1.178 158 W HN 0.262 nan 8.180 nan 0.000 0.560 159 E N 1.000 120.874 120.200 -0.542 0.000 2.187 159 E HA -0.324 4.026 4.350 0.000 0.000 0.199 159 E C 1.943 178.052 176.600 -0.819 0.000 1.004 159 E CA 1.754 57.680 56.400 -0.790 0.000 0.813 159 E CB -0.250 29.180 29.700 -0.450 0.000 0.736 159 E HN 0.653 nan 8.360 nan 0.000 0.468 160 H N -0.858 117.930 119.070 -0.469 0.000 2.521 160 H HA 0.155 4.711 4.556 0.000 0.000 0.286 160 H C 1.827 176.805 175.328 -0.585 0.000 1.034 160 H CA 0.775 56.513 56.048 -0.515 0.000 1.278 160 H CB -0.017 29.354 29.762 -0.652 0.000 1.386 160 H HN 0.114 nan 8.280 nan 0.000 0.567 161 A N 1.155 123.580 122.820 -0.659 0.000 2.067 161 A HA -0.111 4.209 4.320 0.000 0.000 0.219 161 A C 1.565 179.053 177.584 -0.159 0.000 1.158 161 A CA 1.214 53.107 52.037 -0.241 0.000 0.661 161 A CB -0.623 18.230 19.000 -0.245 0.000 0.801 161 A HN 0.757 nan 8.150 nan 0.000 0.452 162 Y N -7.552 112.536 120.300 -0.353 0.000 2.459 162 Y HA 0.352 4.902 4.550 0.000 0.000 0.271 162 Y C 1.578 177.470 175.900 -0.014 0.000 1.063 162 Y CA -0.555 57.424 58.100 -0.201 0.000 1.216 162 Y CB -0.271 37.829 38.460 -0.601 0.000 1.335 162 Y HN 0.015 nan 8.280 nan 0.000 0.550 163 Y N 1.906 121.960 120.300 -0.410 0.000 2.193 163 Y HA -0.245 4.305 4.550 0.000 0.000 0.285 163 Y C 2.105 177.951 175.900 -0.090 0.000 1.166 163 Y CA 2.402 60.374 58.100 -0.214 0.000 1.181 163 Y CB -0.137 38.127 38.460 -0.328 0.000 0.976 163 Y HN 0.221 nan 8.280 nan 0.000 0.520 164 I N -0.469 120.110 120.570 0.016 0.000 2.394 164 I HA -0.275 3.895 4.170 0.000 0.000 0.251 164 I C 1.292 177.360 176.117 -0.083 0.000 1.136 164 I CA 1.529 62.817 61.300 -0.020 0.000 1.425 164 I CB -0.294 37.701 38.000 -0.008 0.000 1.079 164 I HN 0.247 nan 8.210 nan 0.000 0.425 165 D N -0.796 119.527 120.400 -0.129 0.000 2.380 165 D HA -0.005 4.635 4.640 0.000 0.000 0.212 165 D C 1.054 176.921 176.300 -0.722 0.000 1.021 165 D CA 0.955 54.705 54.000 -0.418 0.000 0.884 165 D CB 0.376 40.866 40.800 -0.517 0.000 1.001 165 D HN 0.378 nan 8.370 nan 0.000 0.506 166 Y N -0.029 120.283 120.300 0.020 0.000 2.610 166 Y HA 0.242 4.792 4.550 0.000 0.000 0.254 166 Y C 1.086 176.898 175.900 -0.146 0.000 1.110 166 Y CA -0.579 57.515 58.100 -0.010 0.000 1.238 166 Y CB 0.677 39.175 38.460 0.063 0.000 1.322 166 Y HN -0.323 nan 8.280 nan 0.000 0.547 167 R N 0.659 120.990 120.500 -0.282 0.000 3.853 167 R HA -0.360 3.980 4.340 0.000 0.000 0.440 167 R C 1.079 176.928 176.300 -0.753 0.000 0.241 167 R CA 1.933 57.475 56.100 -0.930 0.000 1.395 167 R CB -1.620 28.376 30.300 -0.506 0.000 0.984 167 R HN 0.676 nan 8.270 nan 0.000 0.570 168 N N 1.598 120.058 118.700 -0.399 0.000 2.515 168 N HA 0.036 4.776 4.740 0.000 0.000 0.185 168 N C 0.704 176.223 175.510 0.015 0.000 1.109 168 N CA 0.265 53.298 53.050 -0.028 0.000 0.903 168 N CB -0.122 38.389 38.487 0.041 0.000 0.969 168 N HN 0.311 nan 8.380 nan 0.000 0.450 169 L N 1.632 122.848 121.223 -0.011 0.000 2.376 169 L HA 0.169 4.509 4.340 0.000 0.000 0.250 169 L C 1.812 178.584 176.870 -0.163 0.000 1.335 169 L CA -0.246 54.575 54.840 -0.032 0.000 1.214 169 L CB -0.082 41.997 42.059 0.034 0.000 1.395 169 L HN 0.332 nan 8.230 nan 0.000 0.424 170 R N 2.336 122.655 120.500 -0.301 0.000 2.081 170 R HA -0.108 4.232 4.340 0.000 0.000 0.235 170 R C -0.599 175.467 176.300 -0.390 0.000 1.131 170 R CA 1.236 56.936 56.100 -0.667 0.000 0.960 170 R CB -0.532 29.451 30.300 -0.528 0.000 0.856 170 R HN 0.368 nan 8.270 nan 0.000 0.436 171 P HA -0.152 nan 4.420 nan 0.000 0.216 171 P C 0.359 177.539 177.300 -0.199 0.000 1.150 171 P CA 1.420 64.415 63.100 -0.175 0.000 0.837 171 P CB -0.057 31.584 31.700 -0.098 0.000 0.786 172 K N -1.702 118.575 120.400 -0.204 0.000 2.442 172 K HA -0.134 4.186 4.320 0.000 0.000 0.198 172 K C 2.011 178.266 176.600 -0.575 0.000 1.042 172 K CA 0.930 57.079 56.287 -0.231 0.000 0.958 172 K CB -0.509 31.954 32.500 -0.062 0.000 0.766 172 K HN 0.311 nan 8.250 nan 0.000 0.474 173 Y N 0.883 120.679 120.300 -0.840 0.000 2.262 173 Y HA -0.090 4.460 4.550 0.000 0.000 0.295 173 Y C 1.907 177.499 175.900 -0.513 0.000 1.121 173 Y CA 0.553 58.035 58.100 -1.031 0.000 1.144 173 Y CB -0.295 37.662 38.460 -0.837 0.000 1.043 173 Y HN -0.275 nan 8.280 nan 0.000 0.528 174 V N 1.686 121.156 119.914 -0.740 0.000 2.343 174 V HA -0.272 3.848 4.120 0.000 0.000 0.247 174 V C 2.444 178.258 176.094 -0.467 0.000 1.051 174 V CA 2.264 64.114 62.300 -0.750 0.000 1.036 174 V CB -0.788 30.761 31.823 -0.457 0.000 0.654 174 V HN 0.566 nan 8.190 nan 0.000 0.451 175 E N 0.821 120.890 120.200 -0.218 0.000 2.085 175 E HA -0.239 4.111 4.350 0.000 0.000 0.194 175 E C 2.091 178.686 176.600 -0.007 0.000 0.994 175 E CA 1.569 57.996 56.400 0.044 0.000 0.801 175 E CB -0.175 29.544 29.700 0.032 0.000 0.743 175 E HN 0.567 nan 8.360 nan 0.000 0.453 176 A N 0.312 123.047 122.820 -0.143 0.000 2.119 176 A HA -0.044 4.276 4.320 0.000 0.000 0.216 176 A C 1.803 179.279 177.584 -0.180 0.000 1.152 176 A CA 0.567 52.565 52.037 -0.065 0.000 0.708 176 A CB -0.694 18.381 19.000 0.124 0.000 0.805 176 A HN 0.551 nan 8.150 nan 0.000 0.460 177 F N -1.136 118.502 119.950 -0.520 0.000 2.259 177 F HA -0.079 4.448 4.527 0.000 0.000 0.298 177 F C 1.770 177.272 175.800 -0.497 0.000 1.088 177 F CA 0.996 58.637 58.000 -0.598 0.000 1.358 177 F CB -0.395 38.056 39.000 -0.915 0.000 1.040 177 F HN 0.344 nan 8.300 nan 0.000 0.505 178 W N 1.605 122.653 121.300 -0.421 0.000 2.350 178 W HA -0.183 4.477 4.660 0.000 0.000 0.289 178 W C 1.798 178.083 176.519 -0.389 0.000 1.215 178 W CA 1.304 58.384 57.345 -0.443 0.000 1.236 178 W CB -0.707 28.656 29.460 -0.161 0.000 1.130 178 W HN 0.083 nan 8.180 nan 0.000 0.541 179 N N 0.178 118.748 118.700 -0.217 0.000 2.571 179 N HA -0.006 4.734 4.740 0.000 0.000 0.189 179 N C 1.035 176.319 175.510 -0.377 0.000 1.154 179 N CA 0.425 53.265 53.050 -0.349 0.000 0.907 179 N CB -0.149 37.870 38.487 -0.780 0.000 0.977 179 N HN 0.228 nan 8.380 nan 0.000 0.449 180 L N -0.197 120.773 121.223 -0.421 0.000 3.039 180 L HA 0.224 4.564 4.340 0.000 0.000 0.269 180 L C -0.023 176.550 176.870 -0.495 0.000 1.169 180 L CA -0.139 54.467 54.840 -0.390 0.000 0.986 180 L CB 0.573 42.432 42.059 -0.333 0.000 1.377 180 L HN -0.105 nan 8.230 nan 0.000 0.575 181 V N 1.444 120.961 119.914 -0.662 0.000 2.720 181 V HA -0.174 3.946 4.120 0.000 0.000 0.307 181 V C 0.599 176.288 176.094 -0.675 0.000 1.071 181 V CA 0.497 62.291 62.300 -0.843 0.000 1.199 181 V CB 0.323 31.454 31.823 -1.153 0.000 0.900 181 V HN 0.397 nan 8.190 nan 0.000 0.494 182 N N 3.354 121.712 118.700 -0.571 0.000 2.949 182 N HA 0.150 4.890 4.740 0.000 0.000 0.243 182 N C 0.627 176.000 175.510 -0.229 0.000 1.113 182 N CA -0.505 52.364 53.050 -0.302 0.000 0.980 182 N CB 0.222 38.592 38.487 -0.194 0.000 1.256 182 N HN 0.774 nan 8.380 nan 0.000 0.508 183 W N 2.212 123.510 121.300 -0.003 0.000 2.364 183 W HA -0.188 4.472 4.660 0.000 0.000 0.281 183 W C 2.339 178.873 176.519 0.025 0.000 1.219 183 W CA 0.668 58.014 57.345 0.002 0.000 1.220 183 W CB 0.094 29.518 29.460 -0.059 0.000 1.127 183 W HN 0.592 nan 8.180 nan 0.000 0.556 184 A N -0.108 122.842 122.820 0.217 0.000 1.908 184 A HA -0.246 4.074 4.320 0.000 0.000 0.218 184 A C 1.732 179.414 177.584 0.164 0.000 1.181 184 A CA 1.619 53.755 52.037 0.164 0.000 0.627 184 A CB -1.197 17.878 19.000 0.126 0.000 0.818 184 A HN 0.366 nan 8.150 nan 0.000 0.445 185 F N 0.749 120.712 119.950 0.021 0.000 2.113 185 F HA -0.127 4.400 4.527 0.000 0.000 0.297 185 F C 2.244 178.079 175.800 0.057 0.000 1.103 185 F CA 1.845 59.847 58.000 0.003 0.000 1.248 185 F CB -0.284 38.653 39.000 -0.105 0.000 0.999 185 F HN 0.026 nan 8.300 nan 0.000 0.475 186 V N 0.742 120.726 119.914 0.116 0.000 2.332 186 V HA -0.340 3.781 4.120 0.000 0.000 0.248 186 V C 2.758 178.961 176.094 0.182 0.000 1.055 186 V CA 1.813 64.208 62.300 0.159 0.000 1.038 186 V CB -1.810 30.197 31.823 0.306 0.000 0.651 186 V HN 0.481 nan 8.190 nan 0.000 0.450 187 A N -0.330 122.607 122.820 0.195 0.000 1.883 187 A HA -0.272 4.048 4.320 0.000 0.000 0.217 187 A C 2.204 179.890 177.584 0.171 0.000 1.186 187 A CA 2.005 54.166 52.037 0.207 0.000 0.624 187 A CB -0.584 18.513 19.000 0.162 0.000 0.822 187 A HN 0.607 nan 8.150 nan 0.000 0.444 188 E N -0.653 119.575 120.200 0.046 0.000 2.130 188 E HA -0.237 4.113 4.350 0.000 0.000 0.196 188 E C 2.311 178.906 176.600 -0.009 0.000 0.998 188 E CA 1.375 57.770 56.400 -0.009 0.000 0.806 188 E CB -0.112 29.530 29.700 -0.097 0.000 0.738 188 E HN 0.578 nan 8.360 nan 0.000 0.459 189 Q N -0.042 119.734 119.800 -0.039 0.000 2.049 189 Q HA -0.133 4.207 4.340 0.000 0.000 0.198 189 Q C 1.984 178.095 176.000 0.186 0.000 0.971 189 Q CA 1.005 56.852 55.803 0.074 0.000 0.833 189 Q CB -0.768 28.060 28.738 0.149 0.000 0.896 189 Q HN 0.361 nan 8.270 nan 0.000 0.434 190 F N 1.503 121.502 119.950 0.082 0.000 2.032 190 F HA -0.238 4.289 4.527 0.000 0.000 0.297 190 F C 0.277 176.118 175.800 0.069 0.000 1.125 190 F CA 1.294 59.351 58.000 0.095 0.000 1.202 190 F CB 0.494 39.548 39.000 0.090 0.000 0.958 190 F HN 0.001 nan 8.300 nan 0.000 0.491 191 E N 0.140 120.261 120.200 -0.133 0.000 2.361 191 E HA 0.455 4.805 4.350 0.000 0.000 0.270 191 E C -0.084 176.476 176.600 -0.067 0.000 0.911 191 E CA 0.387 56.631 56.400 -0.260 0.000 0.818 191 E CB 0.991 30.395 29.700 -0.495 0.000 1.332 191 E HN 0.527 nan 8.360 nan 0.000 0.402 192 G N 2.457 111.235 108.800 -0.037 0.000 2.439 192 G HA2 -0.072 3.888 3.960 0.000 0.000 0.186 192 G HA3 -0.072 3.888 3.960 0.000 0.000 0.186 192 G C -1.053 173.860 174.900 0.023 0.000 1.260 192 G CA -0.921 44.179 45.100 0.000 0.000 1.020 192 G HN 0.135 nan 8.290 nan 0.000 0.470 193 K N 2.539 122.962 120.400 0.038 0.000 2.294 193 K HA 0.369 4.689 4.320 0.000 0.000 0.288 193 K C 0.440 177.094 176.600 0.089 0.000 1.072 193 K CA 0.362 56.687 56.287 0.063 0.000 0.960 193 K CB -0.265 32.278 32.500 0.071 0.000 1.043 193 K HN 0.683 nan 8.250 nan 0.000 0.455 194 T N 1.202 115.828 114.554 0.120 0.000 2.882 194 T HA 0.418 4.768 4.350 0.000 0.000 0.287 194 T C -0.284 174.631 174.700 0.358 0.000 1.014 194 T CA -0.545 61.668 62.100 0.188 0.000 1.049 194 T CB 1.019 69.993 68.868 0.176 0.000 1.001 194 T HN 0.568 nan 8.240 nan 0.000 0.525 195 Y N 0.000 120.460 120.300 0.267 0.000 2.660 195 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 195 Y CA 0.000 58.338 58.100 0.397 0.000 1.940 195 Y CB 0.000 38.637 38.460 0.294 0.000 1.050 195 Y HN 0.000 nan 8.280 nan 0.000 0.758