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 1a9c_1_H DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTS EHHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY CVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.304 177.300 0.007 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.701 31.700 0.001 0.000 0.726 2 S N -1.291 114.413 115.700 0.007 0.000 6.434 2 S HA 0.075 nan 4.470 nan 0.000 0.095 2 S C -1.378 173.231 174.600 0.016 0.000 1.248 2 S CA 0.047 58.255 58.200 0.013 0.000 1.312 2 S CB 0.586 63.793 63.200 0.012 0.000 1.909 2 S HN -0.399 7.913 8.310 0.004 0.000 0.583 3 L N 3.289 124.515 121.223 0.005 0.000 2.350 3 L HA 0.181 nan 4.340 nan 0.000 0.275 3 L C -0.077 176.783 176.870 -0.016 0.000 1.099 3 L CA -0.085 54.754 54.840 -0.001 0.000 0.808 3 L CB 0.745 42.784 42.059 -0.032 0.000 1.149 3 L HN -0.196 8.032 8.230 -0.002 0.000 0.442 4 S N 3.511 119.203 115.700 -0.014 0.000 2.600 4 S HA 0.055 nan 4.470 nan 0.000 0.265 4 S C 0.657 175.224 174.600 -0.055 0.000 1.325 4 S CA -0.163 58.028 58.200 -0.016 0.000 1.002 4 S CB 1.421 64.631 63.200 0.017 0.000 0.921 4 S HN 0.251 8.561 8.310 0.001 0.000 0.554 5 K N 2.544 122.919 120.400 -0.041 0.000 2.063 5 K HA -0.391 nan 4.320 nan 0.000 0.208 5 K C 2.320 178.865 176.600 -0.092 0.000 1.048 5 K CA 3.828 60.082 56.287 -0.055 0.000 0.928 5 K CB -0.276 32.205 32.500 -0.032 0.000 0.713 5 K HN 0.693 8.930 8.250 -0.022 0.000 0.442 6 E N -1.262 118.887 120.200 -0.086 0.000 2.038 6 E HA -0.297 nan 4.350 nan 0.000 0.195 6 E C 1.968 178.336 176.600 -0.386 0.000 1.000 6 E CA 3.138 59.459 56.400 -0.133 0.000 0.803 6 E CB -0.876 28.830 29.700 0.009 0.000 0.750 6 E HN 0.199 8.523 8.360 -0.044 0.010 0.448 7 A N -0.853 121.671 122.820 -0.494 0.000 1.873 7 A HA -0.343 nan 4.320 nan 0.000 0.218 7 A C 2.055 179.367 177.584 -0.454 0.000 1.193 7 A CA 3.041 54.654 52.037 -0.705 0.000 0.629 7 A CB -0.966 17.849 19.000 -0.308 0.000 0.826 7 A HN -0.530 7.453 8.150 -0.279 0.000 0.447 8 A N -1.511 121.147 122.820 -0.270 0.000 1.865 8 A HA -0.354 nan 4.320 nan 0.000 0.217 8 A C 2.043 179.521 177.584 -0.176 0.000 1.191 8 A CA 3.076 54.999 52.037 -0.190 0.000 0.623 8 A CB -0.856 18.075 19.000 -0.115 0.000 0.826 8 A HN -0.139 7.882 8.150 -0.214 0.000 0.444 9 L N -1.800 119.324 121.223 -0.165 0.000 1.971 9 L HA -0.519 nan 4.340 nan 0.000 0.215 9 L C 2.317 179.113 176.870 -0.123 0.000 1.072 9 L CA 3.411 58.176 54.840 -0.125 0.000 0.758 9 L CB -0.425 41.576 42.059 -0.096 0.000 0.889 9 L HN 0.055 8.186 8.230 -0.165 0.000 0.433 10 V N -1.197 118.625 119.914 -0.155 0.000 2.287 10 V HA -0.552 nan 4.120 nan 0.000 0.248 10 V C 1.948 178.040 176.094 -0.004 0.000 1.053 10 V CA 4.652 66.928 62.300 -0.040 0.000 1.027 10 V CB -1.061 30.752 31.823 -0.016 0.000 0.646 10 V HN 0.354 8.399 8.190 -0.242 0.000 0.447 11 H N -0.304 118.585 119.070 -0.302 0.000 2.319 11 H HA -0.456 nan 4.556 nan 0.000 0.299 11 H C 1.963 177.177 175.328 -0.190 0.000 1.092 11 H CA 3.811 59.609 56.048 -0.417 0.000 1.302 11 H CB -0.143 29.073 29.762 -0.910 0.000 1.373 11 H HN 0.176 8.293 8.280 -0.270 0.000 0.497 12 E N -0.955 119.043 120.200 -0.338 0.000 2.058 12 E HA -0.481 nan 4.350 nan 0.000 0.194 12 E C 2.260 178.736 176.600 -0.207 0.000 0.997 12 E CA 3.003 59.216 56.400 -0.311 0.000 0.801 12 E CB -0.159 29.435 29.700 -0.176 0.000 0.746 12 E HN -0.014 8.218 8.360 -0.212 0.000 0.450 13 A N 0.080 122.824 122.820 -0.127 0.000 1.873 13 A HA -0.303 nan 4.320 nan 0.000 0.218 13 A C 2.167 179.712 177.584 -0.064 0.000 1.193 13 A CA 3.261 55.254 52.037 -0.073 0.000 0.629 13 A CB -0.813 18.164 19.000 -0.037 0.000 0.826 13 A HN 0.023 8.103 8.150 -0.117 0.000 0.447 14 L N -2.536 118.662 121.223 -0.042 0.000 2.012 14 L HA -0.474 nan 4.340 nan 0.000 0.210 14 L C 2.427 179.269 176.870 -0.048 0.000 1.073 14 L CA 3.220 58.057 54.840 -0.004 0.000 0.748 14 L CB -0.498 41.631 42.059 0.117 0.000 0.891 14 L HN -0.028 8.186 8.230 -0.027 0.000 0.431 15 V N -1.216 118.612 119.914 -0.144 0.000 2.332 15 V HA -0.472 nan 4.120 nan 0.000 0.248 15 V C 2.614 178.651 176.094 -0.096 0.000 1.055 15 V CA 3.819 66.030 62.300 -0.150 0.000 1.038 15 V CB -1.255 30.391 31.823 -0.295 0.000 0.651 15 V HN -0.079 7.967 8.190 -0.240 0.000 0.450 16 A N 0.647 123.406 122.820 -0.101 0.000 1.883 16 A HA -0.276 nan 4.320 nan 0.000 0.217 16 A C 1.608 179.165 177.584 -0.045 0.000 1.186 16 A CA 2.995 54.991 52.037 -0.068 0.000 0.624 16 A CB -0.390 18.571 19.000 -0.066 0.000 0.822 16 A HN 0.504 8.469 8.150 -0.129 0.107 0.444 17 R N -3.263 117.214 120.500 -0.039 0.000 2.276 17 R HA 0.026 nan 4.340 nan 0.000 0.203 17 R C 0.050 176.339 176.300 -0.018 0.000 1.017 17 R CA -0.664 55.421 56.100 -0.025 0.000 1.010 17 R CB -0.069 30.218 30.300 -0.023 0.000 0.900 17 R HN -0.082 8.160 8.270 -0.047 0.000 0.469 18 G N -2.744 106.045 108.800 -0.019 0.000 2.160 18 G HA2 -0.334 nan 3.960 nan 0.000 0.244 18 G HA3 -0.334 nan 3.960 nan 0.000 0.244 18 G C 0.004 174.908 174.900 0.006 0.000 1.022 18 G CA 0.562 45.658 45.100 -0.007 0.000 0.741 18 G HN -0.493 7.585 8.290 -0.030 0.195 0.508 19 L N -2.073 119.156 121.223 0.010 0.000 2.667 19 L HA 0.173 nan 4.340 nan 0.000 0.232 19 L C -0.797 176.109 176.870 0.060 0.000 1.138 19 L CA -0.807 54.046 54.840 0.022 0.000 0.921 19 L CB 0.159 42.218 42.059 0.000 0.000 1.180 19 L HN -0.162 8.040 8.230 0.001 0.028 0.487 20 E N -2.337 117.912 120.200 0.082 0.000 2.373 20 E HA -0.045 nan 4.350 nan 0.000 0.263 20 E C 0.017 176.693 176.600 0.127 0.000 1.073 20 E CA -0.223 56.271 56.400 0.158 0.000 0.894 20 E CB 1.060 30.869 29.700 0.182 0.000 1.008 20 E HN -0.583 7.743 8.360 0.052 0.065 0.420 21 T N 5.172 119.817 114.554 0.152 0.000 2.888 21 T HA 0.160 nan 4.350 nan 0.000 0.301 21 T C -1.875 172.862 174.700 0.062 0.000 1.001 21 T CA -0.620 61.529 62.100 0.082 0.000 1.147 21 T CB -0.343 68.558 68.868 0.055 0.000 0.931 21 T HN 0.256 8.628 8.240 0.220 0.000 0.541 22 P HA -0.084 nan 4.420 nan 0.000 0.254 22 P C -1.436 175.868 177.300 0.006 0.000 1.186 22 P CA 0.486 63.594 63.100 0.012 0.000 0.868 22 P CB -0.171 31.522 31.700 -0.012 0.000 0.856 23 L N 2.976 124.217 121.223 0.030 0.000 2.381 23 L HA 0.313 nan 4.340 nan 0.000 0.268 23 L C -0.319 176.565 176.870 0.022 0.000 0.997 23 L CA -0.637 54.217 54.840 0.024 0.000 0.818 23 L CB 2.522 44.613 42.059 0.054 0.000 1.310 23 L HN 0.013 8.272 8.230 0.049 0.000 0.416 24 R N 3.234 123.737 120.500 0.006 0.000 2.460 24 R HA 0.431 nan 4.340 nan 0.000 0.303 24 R C -1.913 174.388 176.300 0.001 0.000 0.968 24 R CA -2.636 53.463 56.100 -0.001 0.000 0.889 24 R CB 0.403 30.694 30.300 -0.016 0.000 1.123 24 R HN 0.223 8.492 8.270 -0.002 0.000 0.455 25 P HA 0.059 nan 4.420 nan 0.000 0.267 25 P C -1.805 175.485 177.300 -0.016 0.000 1.200 25 P CA -1.195 61.906 63.100 0.001 0.000 0.772 25 P CB -0.094 31.605 31.700 -0.001 0.000 0.855 26 P HA -0.121 nan 4.420 nan 0.000 0.243 26 P C -0.059 177.214 177.300 -0.045 0.000 1.134 26 P CA 0.328 63.424 63.100 -0.006 0.000 1.109 26 P CB -0.513 31.196 31.700 0.016 0.000 1.140 27 V N 4.406 124.265 119.914 -0.091 0.000 2.311 27 V HA -0.352 nan 4.120 nan 0.000 0.259 27 V C 0.530 176.342 176.094 -0.470 0.000 1.086 27 V CA 2.004 64.150 62.300 -0.256 0.000 1.078 27 V CB -0.421 31.274 31.823 -0.214 0.000 0.668 27 V HN 0.694 8.850 8.190 -0.057 0.000 0.452 28 H N -5.084 113.999 119.070 0.022 0.000 3.046 28 H HA 0.200 nan 4.556 nan 0.000 0.361 28 H C -1.308 174.033 175.328 0.022 0.000 1.235 28 H CA -1.396 54.664 56.048 0.020 0.000 1.146 28 H CB 2.440 32.215 29.762 0.021 0.000 1.859 28 H HN -0.584 7.681 8.280 0.008 0.020 0.548 29 E N 2.751 123.048 120.200 0.162 0.000 1.800 29 E HA -0.123 nan 4.350 nan 0.000 0.262 29 E C -0.855 175.793 176.600 0.080 0.000 1.219 29 E CA 0.351 56.806 56.400 0.091 0.000 1.051 29 E CB -1.029 28.711 29.700 0.067 0.000 1.074 29 E HN 0.318 8.790 8.360 0.185 0.000 0.433 30 M N 3.569 123.218 119.600 0.082 0.000 2.264 30 M HA 0.076 nan 4.480 nan 0.000 0.352 30 M C -0.300 176.031 176.300 0.053 0.000 1.173 30 M CA -0.579 54.762 55.300 0.068 0.000 1.075 30 M CB 1.584 34.232 32.600 0.081 0.000 1.621 30 M HN -0.250 8.070 8.290 0.085 0.021 0.457 31 D N 3.253 123.678 120.400 0.042 0.000 2.372 31 D HA 0.076 nan 4.640 nan 0.000 0.243 31 D C 0.360 176.685 176.300 0.041 0.000 1.121 31 D CA 0.453 54.474 54.000 0.036 0.000 0.898 31 D CB 0.910 41.725 40.800 0.026 0.000 1.202 31 D HN -0.094 8.299 8.370 0.039 0.000 0.428 32 N N 2.006 120.731 118.700 0.041 0.000 2.272 32 N HA -0.387 nan 4.740 nan 0.000 0.185 32 N C 1.893 177.429 175.510 0.044 0.000 1.014 32 N CA 3.381 56.459 53.050 0.047 0.000 0.870 32 N CB -0.202 38.312 38.487 0.044 0.000 0.975 32 N HN 0.578 8.980 8.380 0.037 0.000 0.433 33 E N -1.967 118.252 120.200 0.032 0.000 2.058 33 E HA -0.311 nan 4.350 nan 0.000 0.194 33 E C 2.429 179.045 176.600 0.027 0.000 0.997 33 E CA 3.984 60.397 56.400 0.023 0.000 0.801 33 E CB -0.416 29.292 29.700 0.012 0.000 0.746 33 E HN 0.678 9.031 8.360 0.029 0.024 0.450 34 T N -2.308 112.264 114.554 0.030 0.000 2.857 34 T HA -0.123 nan 4.350 nan 0.000 0.266 34 T C 2.018 176.747 174.700 0.047 0.000 1.048 34 T CA 3.304 65.423 62.100 0.032 0.000 1.139 34 T CB -0.690 68.196 68.868 0.030 0.000 0.874 34 T HN -0.346 7.816 8.240 0.031 0.097 0.455 35 R N 1.674 122.210 120.500 0.061 0.000 2.073 35 R HA -0.394 nan 4.340 nan 0.000 0.234 35 R C 2.206 178.559 176.300 0.088 0.000 1.134 35 R CA 3.847 59.997 56.100 0.082 0.000 0.952 35 R CB -0.215 30.139 30.300 0.089 0.000 0.850 35 R HN 0.078 8.382 8.270 0.056 0.000 0.433 36 K N -0.623 119.821 120.400 0.074 0.000 2.032 36 K HA -0.377 nan 4.320 nan 0.000 0.209 36 K C 2.559 179.196 176.600 0.062 0.000 1.048 36 K CA 3.572 59.901 56.287 0.071 0.000 0.927 36 K CB -0.240 32.292 32.500 0.053 0.000 0.712 36 K HN 0.428 8.607 8.250 0.065 0.110 0.441 37 S N -0.057 115.671 115.700 0.047 0.000 2.383 37 S HA -0.299 nan 4.470 nan 0.000 0.229 37 S C 2.278 176.889 174.600 0.019 0.000 1.030 37 S CA 3.569 61.791 58.200 0.037 0.000 1.002 37 S CB -0.539 62.673 63.200 0.019 0.000 0.829 37 S HN -0.233 8.101 8.310 0.040 0.000 0.467 38 L N 2.224 123.462 121.223 0.025 0.000 2.056 38 L HA -0.274 nan 4.340 nan 0.000 0.207 38 L C 2.125 179.015 176.870 0.034 0.000 1.078 38 L CA 2.942 57.779 54.840 -0.005 0.000 0.749 38 L CB -0.317 41.774 42.059 0.053 0.000 0.901 38 L HN -0.155 8.094 8.230 0.042 0.006 0.433 39 I N -0.657 119.989 120.570 0.127 0.000 2.226 39 I HA -0.615 nan 4.170 nan 0.000 0.245 39 I C 1.684 177.856 176.117 0.091 0.000 1.100 39 I CA 4.265 65.674 61.300 0.181 0.000 1.374 39 I CB -0.436 37.666 38.000 0.170 0.000 1.057 39 I HN 0.279 8.558 8.210 0.116 0.000 0.413 40 A N -1.269 121.574 122.820 0.039 0.000 1.933 40 A HA -0.280 nan 4.320 nan 0.000 0.218 40 A C 2.081 179.651 177.584 -0.024 0.000 1.175 40 A CA 3.462 55.502 52.037 0.004 0.000 0.628 40 A CB -1.099 17.944 19.000 0.071 0.000 0.814 40 A HN 0.651 8.832 8.150 0.052 0.000 0.444 41 G N -1.662 107.107 108.800 -0.052 0.000 2.421 41 G HA2 -0.359 nan 3.960 nan 0.000 0.216 41 G HA3 -0.359 nan 3.960 nan 0.000 0.216 41 G C 1.430 176.261 174.900 -0.115 0.000 1.171 41 G CA 2.193 47.222 45.100 -0.119 0.000 0.775 41 G HN -0.110 8.062 8.290 -0.042 0.092 0.543 42 H N 2.723 121.800 119.070 0.012 0.000 2.353 42 H HA -0.146 nan 4.556 nan 0.000 0.300 42 H C 2.625 177.953 175.328 0.001 0.000 1.090 42 H CA 3.352 59.408 56.048 0.014 0.000 1.327 42 H CB -0.149 29.632 29.762 0.032 0.000 1.383 42 H HN -0.245 7.939 8.280 -0.160 0.000 0.508 43 M N -1.241 118.418 119.600 0.099 0.000 2.117 43 M HA -0.275 nan 4.480 nan 0.000 0.262 43 M C 2.402 178.698 176.300 -0.006 0.000 1.065 43 M CA 2.036 57.351 55.300 0.026 0.000 1.114 43 M CB -1.564 31.011 32.600 -0.041 0.000 1.361 43 M HN 0.392 8.741 8.290 0.097 0.000 0.408 44 T N 2.933 117.469 114.554 -0.030 0.000 2.684 44 T HA -0.390 nan 4.350 nan 0.000 0.267 44 T C 2.243 176.934 174.700 -0.014 0.000 1.036 44 T CA 5.261 67.334 62.100 -0.045 0.000 1.148 44 T CB -0.788 68.047 68.868 -0.055 0.000 0.863 44 T HN 0.283 8.501 8.240 -0.036 0.000 0.436 45 E N 1.218 121.424 120.200 0.010 0.000 2.038 45 E HA -0.338 nan 4.350 nan 0.000 0.195 45 E C 2.283 178.900 176.600 0.028 0.000 1.000 45 E CA 3.051 59.467 56.400 0.027 0.000 0.803 45 E CB -0.590 29.148 29.700 0.063 0.000 0.750 45 E HN -0.407 7.959 8.360 0.011 0.000 0.448 46 I N 0.242 120.836 120.570 0.039 0.000 2.163 46 I HA -0.566 nan 4.170 nan 0.000 0.243 46 I C 2.284 178.410 176.117 0.016 0.000 1.085 46 I CA 3.901 65.220 61.300 0.031 0.000 1.347 46 I CB -0.161 37.863 38.000 0.040 0.000 1.044 46 I HN 0.128 8.371 8.210 0.055 0.000 0.408 47 M N -1.889 117.713 119.600 0.004 0.000 2.159 47 M HA -0.534 nan 4.480 nan 0.000 0.263 47 M C 2.341 178.638 176.300 -0.005 0.000 1.063 47 M CA 4.235 59.531 55.300 -0.006 0.000 1.110 47 M CB -0.366 32.219 32.600 -0.025 0.000 1.374 47 M HN 0.151 8.442 8.290 0.002 0.000 0.411 48 Q N -0.665 119.133 119.800 -0.004 0.000 2.119 48 Q HA -0.246 nan 4.340 nan 0.000 0.201 48 Q C 3.244 179.246 176.000 0.003 0.000 0.972 48 Q CA 2.946 58.748 55.803 -0.002 0.000 0.847 48 Q CB -0.032 28.705 28.738 -0.002 0.000 0.903 48 Q HN -0.135 8.056 8.270 -0.004 0.076 0.433 49 L N -0.246 120.982 121.223 0.008 0.000 2.191 49 L HA -0.291 nan 4.340 nan 0.000 0.212 49 L C 1.498 178.374 176.870 0.009 0.000 1.103 49 L CA 2.828 57.673 54.840 0.010 0.000 0.769 49 L CB -0.092 41.975 42.059 0.014 0.000 0.908 49 L HN 0.132 8.295 8.230 0.010 0.074 0.438 50 L N -4.636 116.591 121.223 0.008 0.000 2.591 50 L HA -0.032 nan 4.340 nan 0.000 0.228 50 L C -0.144 176.728 176.870 0.005 0.000 1.133 50 L CA 0.041 54.886 54.840 0.008 0.000 0.880 50 L CB -0.161 41.904 42.059 0.009 0.000 1.033 50 L HN -0.520 7.577 8.230 0.007 0.137 0.450 51 N N -3.882 114.820 118.700 0.003 0.000 2.782 51 N HA -0.341 nan 4.740 nan 0.000 0.251 51 N C -0.529 174.980 175.510 -0.002 0.000 1.101 51 N CA 1.224 54.274 53.050 0.001 0.000 0.764 51 N CB -1.666 36.822 38.487 0.002 0.000 1.122 51 N HN -0.112 8.058 8.380 0.003 0.212 0.561 52 L N -0.554 120.667 121.223 -0.004 0.000 2.380 52 L HA 0.017 nan 4.340 nan 0.000 0.273 52 L C 0.228 177.092 176.870 -0.010 0.000 1.138 52 L CA 0.013 54.848 54.840 -0.007 0.000 0.832 52 L CB 0.463 42.515 42.059 -0.011 0.000 1.124 52 L HN -0.572 7.628 8.230 -0.004 0.027 0.454 53 D N 3.745 124.140 120.400 -0.009 0.000 2.470 53 D HA -0.001 nan 4.640 nan 0.000 0.226 53 D C 0.728 177.020 176.300 -0.014 0.000 1.196 53 D CA -0.855 53.139 54.000 -0.010 0.000 0.979 53 D CB -0.722 40.074 40.800 -0.007 0.000 1.059 53 D HN 0.280 8.645 8.370 -0.008 0.000 0.515 54 L N 4.250 125.462 121.223 -0.019 0.000 2.642 54 L HA -0.211 nan 4.340 nan 0.000 0.236 54 L C 0.452 177.310 176.870 -0.020 0.000 1.169 54 L CA 1.502 56.326 54.840 -0.027 0.000 0.851 54 L CB -0.681 41.356 42.059 -0.036 0.000 0.968 54 L HN -0.156 8.039 8.230 -0.017 0.025 0.453 55 A N -2.355 120.458 122.820 -0.012 0.000 2.169 55 A HA -0.021 nan 4.320 nan 0.000 0.212 55 A C 0.078 177.659 177.584 -0.005 0.000 1.153 55 A CA -0.151 51.882 52.037 -0.006 0.000 0.756 55 A CB 0.494 19.491 19.000 -0.004 0.000 0.813 55 A HN -0.542 7.764 8.150 -0.011 -0.163 0.471 56 D N 0.038 120.433 120.400 -0.008 0.000 2.425 56 D HA -0.127 nan 4.640 nan 0.000 0.247 56 D C 1.070 177.367 176.300 -0.006 0.000 1.147 56 D CA 0.603 54.599 54.000 -0.007 0.000 0.879 56 D CB 1.615 42.410 40.800 -0.009 0.000 1.179 56 D HN -0.591 7.616 8.370 -0.011 0.157 0.456 57 D N 5.980 126.378 120.400 -0.003 0.000 2.170 57 D HA -0.418 nan 4.640 nan 0.000 0.193 57 D C 1.022 177.321 176.300 -0.001 0.000 1.004 57 D CA 3.231 57.231 54.000 0.000 0.000 0.860 57 D CB -0.351 40.449 40.800 0.001 0.000 0.931 57 D HN 0.477 8.846 8.370 -0.002 0.000 0.448 58 S N -0.570 115.127 115.700 -0.005 0.000 2.325 58 S HA -0.155 nan 4.470 nan 0.000 0.214 58 S C 2.394 176.985 174.600 -0.015 0.000 1.031 58 S CA 1.760 59.955 58.200 -0.008 0.000 0.972 58 S CB 0.304 63.499 63.200 -0.009 0.000 0.908 58 S HN -0.808 7.654 8.310 -0.006 -0.155 0.453 59 L N 2.013 123.224 121.223 -0.020 0.000 2.129 59 L HA -0.403 nan 4.340 nan 0.000 0.212 59 L C 2.419 179.258 176.870 -0.050 0.000 1.087 59 L CA 2.595 57.415 54.840 -0.033 0.000 0.757 59 L CB -0.215 41.826 42.059 -0.029 0.000 0.896 59 L HN -0.593 7.859 8.230 -0.016 -0.231 0.434 60 M N -0.557 119.022 119.600 -0.035 0.000 2.143 60 M HA -0.456 nan 4.480 nan 0.000 0.258 60 M C 1.208 177.466 176.300 -0.070 0.000 1.071 60 M CA 3.350 58.627 55.300 -0.037 0.000 1.088 60 M CB 0.046 32.647 32.600 0.001 0.000 1.360 60 M HN 0.105 8.356 8.290 -0.021 0.026 0.404 61 E N -5.254 114.926 120.200 -0.033 0.000 2.481 61 E HA 0.161 nan 4.350 nan 0.000 0.198 61 E C 1.018 177.556 176.600 -0.104 0.000 1.027 61 E CA 0.207 56.607 56.400 -0.001 0.000 0.900 61 E CB 0.435 30.219 29.700 0.141 0.000 0.993 61 E HN -0.582 7.748 8.360 -0.017 0.019 0.482 62 T N 3.526 118.006 114.554 -0.124 0.000 2.665 62 T HA -0.144 nan 4.350 nan 0.000 0.268 62 T C -0.738 173.863 174.700 -0.165 0.000 1.035 62 T CA 6.884 68.915 62.100 -0.115 0.000 1.151 62 T CB -2.297 66.517 68.868 -0.090 0.000 0.862 62 T HN -0.260 7.803 8.240 -0.107 0.113 0.438 63 P HA -0.213 nan 4.420 nan 0.000 0.216 63 P C 1.760 178.952 177.300 -0.180 0.000 1.150 63 P CA 3.593 66.549 63.100 -0.240 0.000 0.837 63 P CB -0.260 31.264 31.700 -0.294 0.000 0.786 64 H N -1.957 117.080 119.070 -0.056 0.000 2.326 64 H HA -0.226 nan 4.556 nan 0.000 0.301 64 H C 2.672 177.961 175.328 -0.065 0.000 1.081 64 H CA 3.534 59.552 56.048 -0.051 0.000 1.334 64 H CB -0.216 29.524 29.762 -0.037 0.000 1.385 64 H HN -0.703 7.220 8.280 -0.560 0.020 0.504 65 R N -0.477 120.047 120.500 0.041 0.000 2.091 65 R HA -0.385 nan 4.340 nan 0.000 0.238 65 R C 2.639 178.890 176.300 -0.083 0.000 1.136 65 R CA 3.635 59.725 56.100 -0.016 0.000 0.959 65 R CB -0.211 30.074 30.300 -0.026 0.000 0.856 65 R HN -0.024 8.266 8.270 0.033 0.000 0.437 66 I N -0.619 119.859 120.570 -0.153 0.000 2.202 66 I HA -0.467 nan 4.170 nan 0.000 0.242 66 I C 1.362 177.234 176.117 -0.408 0.000 1.091 66 I CA 3.721 64.826 61.300 -0.325 0.000 1.368 66 I CB -0.322 37.448 38.000 -0.383 0.000 1.058 66 I HN 0.348 8.478 8.210 -0.133 0.000 0.410 67 A N -0.538 122.144 122.820 -0.230 0.000 1.883 67 A HA -0.417 nan 4.320 nan 0.000 0.217 67 A C 1.537 179.110 177.584 -0.018 0.000 1.186 67 A CA 3.569 55.543 52.037 -0.105 0.000 0.624 67 A CB -1.094 17.902 19.000 -0.007 0.000 0.822 67 A HN -0.005 8.047 8.150 -0.164 0.000 0.444 68 K N -1.282 119.109 120.400 -0.015 0.000 2.026 68 K HA -0.347 nan 4.320 nan 0.000 0.208 68 K C 1.968 178.572 176.600 0.007 0.000 1.048 68 K CA 3.037 59.329 56.287 0.007 0.000 0.929 68 K CB -0.054 32.447 32.500 0.001 0.000 0.713 68 K HN -0.318 7.919 8.250 -0.021 0.000 0.439 69 M N 0.003 119.587 119.600 -0.026 0.000 2.065 69 M HA -0.465 nan 4.480 nan 0.000 0.259 69 M C 2.361 178.686 176.300 0.041 0.000 1.069 69 M CA 3.784 59.072 55.300 -0.020 0.000 1.110 69 M CB 0.050 32.623 32.600 -0.044 0.000 1.328 69 M HN -0.248 8.006 8.290 -0.061 0.000 0.405 70 Y N -2.754 117.474 120.300 -0.120 0.000 2.097 70 Y HA -0.394 nan 4.550 nan 0.000 0.282 70 Y C 2.884 178.810 175.900 0.043 0.000 1.152 70 Y CA 1.628 59.669 58.100 -0.098 0.000 1.136 70 Y CB -1.153 37.411 38.460 0.174 0.000 0.975 70 Y HN -0.034 8.303 8.280 0.096 0.000 0.498 71 V N -0.909 119.154 119.914 0.247 0.000 2.270 71 V HA -0.382 nan 4.120 nan 0.000 0.245 71 V C 1.705 177.849 176.094 0.084 0.000 1.043 71 V CA 3.364 65.761 62.300 0.162 0.000 1.014 71 V CB -0.669 31.231 31.823 0.129 0.000 0.645 71 V HN -0.198 8.132 8.190 0.234 0.000 0.447 72 D N -3.029 117.400 120.400 0.049 0.000 2.183 72 D HA 0.033 nan 4.640 nan 0.000 0.205 72 D C 0.841 177.135 176.300 -0.011 0.000 0.962 72 D CA 2.150 56.160 54.000 0.018 0.000 0.849 72 D CB 0.385 41.191 40.800 0.010 0.000 0.978 72 D HN 0.141 8.439 8.370 0.053 0.104 0.488 73 E N -0.779 119.401 120.200 -0.034 0.000 2.275 73 E HA 0.090 nan 4.350 nan 0.000 0.239 73 E C 2.170 178.686 176.600 -0.140 0.000 0.897 73 E CA 0.835 57.189 56.400 -0.076 0.000 1.044 73 E CB 0.951 30.605 29.700 -0.078 0.000 1.416 73 E HN -0.634 7.625 8.360 -0.020 0.089 0.513 74 I N -3.631 116.791 120.570 -0.247 0.000 2.502 74 I HA -0.333 nan 4.170 nan 0.000 0.258 74 I C 0.119 175.975 176.117 -0.435 0.000 1.172 74 I CA 2.913 63.965 61.300 -0.412 0.000 1.430 74 I CB 0.092 37.724 38.000 -0.613 0.000 1.086 74 I HN -0.435 7.640 8.210 -0.226 0.000 0.440 75 F N -4.382 115.477 119.950 -0.152 0.000 2.698 75 F HA 0.403 nan 4.527 nan 0.000 0.304 75 F C 1.107 176.793 175.800 -0.189 0.000 1.108 75 F CA -2.853 55.021 58.000 -0.209 0.000 1.263 75 F CB 0.328 39.194 39.000 -0.223 0.000 1.013 75 F HN -0.750 7.394 8.300 -0.209 0.030 0.532 76 S N 2.858 118.538 115.700 -0.033 0.000 2.442 76 S HA -0.260 nan 4.470 nan 0.000 0.236 76 S C 2.589 177.072 174.600 -0.195 0.000 1.007 76 S CA 3.733 61.894 58.200 -0.064 0.000 0.965 76 S CB -0.561 62.613 63.200 -0.043 0.000 0.773 76 S HN 0.184 8.296 8.310 -0.067 0.159 0.504 77 G N 2.047 110.611 108.800 -0.394 0.000 2.498 77 G HA2 -0.202 nan 3.960 nan 0.000 0.219 77 G HA3 -0.202 nan 3.960 nan 0.000 0.219 77 G C 0.163 174.518 174.900 -0.909 0.000 1.119 77 G CA 1.520 46.007 45.100 -1.022 0.000 0.766 77 G HN 0.156 8.233 8.290 -0.293 0.038 0.552 78 L N -2.088 118.887 121.223 -0.414 0.000 2.376 78 L HA -0.218 nan 4.340 nan 0.000 0.219 78 L C -0.118 176.641 176.870 -0.184 0.000 1.133 78 L CA 1.060 55.739 54.840 -0.270 0.000 0.816 78 L CB 0.005 41.980 42.059 -0.140 0.000 0.933 78 L HN -0.546 7.366 8.230 -0.270 0.155 0.449 79 D N -1.531 118.790 120.400 -0.131 0.000 2.392 79 D HA 0.146 nan 4.640 nan 0.000 0.228 79 D C -0.110 176.253 176.300 0.106 0.000 1.074 79 D CA -1.788 52.219 54.000 0.012 0.000 0.838 79 D CB 0.543 41.367 40.800 0.040 0.000 1.067 79 D HN -0.620 7.504 8.370 -0.160 0.150 0.511 80 Y N 5.255 125.645 120.300 0.150 0.000 2.716 80 Y HA -0.348 nan 4.550 nan 0.000 0.302 80 Y C 0.964 176.922 175.900 0.097 0.000 1.160 80 Y CA 2.118 60.322 58.100 0.172 0.000 1.362 80 Y CB -0.635 37.817 38.460 -0.013 0.000 0.988 80 Y HN 0.567 9.035 8.280 0.314 0.000 0.546 81 A N -0.131 122.804 122.820 0.192 0.000 2.119 81 A HA -0.169 nan 4.320 nan 0.000 0.217 81 A C 0.900 178.553 177.584 0.115 0.000 1.153 81 A CA 2.163 54.273 52.037 0.122 0.000 0.692 81 A CB -0.768 18.283 19.000 0.085 0.000 0.799 81 A HN -0.086 8.397 8.150 0.173 -0.229 0.458 82 N N -2.561 116.234 118.700 0.159 0.000 2.336 82 N HA 0.028 nan 4.740 nan 0.000 0.189 82 N C -0.808 174.740 175.510 0.064 0.000 1.113 82 N CA -0.275 52.863 53.050 0.147 0.000 0.858 82 N CB 0.917 39.520 38.487 0.192 0.000 0.970 82 N HN -0.165 8.181 8.380 0.208 0.159 0.471 83 F N 2.877 122.656 119.950 -0.286 0.000 2.563 83 F HA -0.086 nan 4.527 nan 0.000 0.363 83 F C -1.794 173.788 175.800 -0.364 0.000 1.123 83 F CA -1.559 55.985 58.000 -0.761 0.000 1.307 83 F CB 1.097 39.740 39.000 -0.595 0.000 1.115 83 F HN -0.752 7.446 8.300 0.138 0.185 0.592 84 P HA 0.034 nan 4.420 nan 0.000 0.272 84 P C -2.010 175.189 177.300 -0.168 0.000 1.230 84 P CA -0.636 62.225 63.100 -0.398 0.000 0.788 84 P CB 0.789 32.210 31.700 -0.465 0.000 0.949 85 K N -0.097 120.258 120.400 -0.076 0.000 2.312 85 K HA 0.034 nan 4.320 nan 0.000 0.287 85 K C -0.654 175.938 176.600 -0.014 0.000 1.062 85 K CA -0.320 55.964 56.287 -0.005 0.000 0.934 85 K CB 0.386 32.882 32.500 -0.006 0.000 1.027 85 K HN 0.170 8.367 8.250 -0.089 0.000 0.478 86 I N 3.465 124.054 120.570 0.032 0.000 2.396 86 I HA 0.036 nan 4.170 nan 0.000 0.292 86 I C -0.787 175.342 176.117 0.020 0.000 0.999 86 I CA -0.664 60.651 61.300 0.025 0.000 1.310 86 I CB 1.348 39.394 38.000 0.078 0.000 1.404 86 I HN 0.240 8.494 8.210 0.074 0.000 0.496 87 T N 5.059 119.618 114.554 0.010 0.000 2.841 87 T HA 0.348 nan 4.350 nan 0.000 0.285 87 T C -1.721 172.988 174.700 0.015 0.000 0.991 87 T CA -1.200 60.907 62.100 0.013 0.000 0.966 87 T CB 1.662 70.535 68.868 0.010 0.000 0.962 87 T HN 0.097 8.338 8.240 0.002 0.000 0.438 88 L N 3.293 124.528 121.223 0.020 0.000 2.362 88 L HA 0.951 nan 4.340 nan 0.000 0.271 88 L C -0.595 176.293 176.870 0.030 0.000 1.002 88 L CA -1.295 53.561 54.840 0.026 0.000 0.818 88 L CB 2.548 44.621 42.059 0.023 0.000 1.298 88 L HN 0.177 8.419 8.230 0.019 0.000 0.420 89 I N -1.655 118.939 120.570 0.039 0.000 2.460 89 I HA 0.441 nan 4.170 nan 0.000 0.298 89 I C -0.987 175.154 176.117 0.041 0.000 0.989 89 I CA -1.862 59.459 61.300 0.036 0.000 1.173 89 I CB 2.934 40.956 38.000 0.036 0.000 1.338 89 I HN 0.877 9.117 8.210 0.050 0.000 0.456 90 E N 4.311 124.531 120.200 0.033 0.000 2.415 90 E HA -0.242 nan 4.350 nan 0.000 0.263 90 E C -0.236 176.386 176.600 0.036 0.000 0.995 90 E CA 0.376 56.796 56.400 0.032 0.000 0.915 90 E CB 0.660 30.374 29.700 0.024 0.000 0.951 90 E HN 0.429 8.805 8.360 0.027 0.000 0.449 91 N N 8.040 126.765 118.700 0.041 0.000 3.027 91 N HA -0.071 nan 4.740 nan 0.000 0.309 91 N C 0.473 175.999 175.510 0.027 0.000 1.222 91 N CA -0.739 52.335 53.050 0.040 0.000 1.187 91 N CB -1.119 37.397 38.487 0.049 0.000 1.458 91 N HN 0.271 8.676 8.380 0.043 0.000 0.535 92 K N 3.532 123.946 120.400 0.023 0.000 2.228 92 K HA -0.168 nan 4.320 nan 0.000 0.202 92 K C 0.736 177.345 176.600 0.014 0.000 1.051 92 K CA 2.690 58.987 56.287 0.017 0.000 0.960 92 K CB -0.011 32.498 32.500 0.016 0.000 0.743 92 K HN 0.208 8.415 8.250 0.026 0.058 0.458 93 M N -3.701 115.908 119.600 0.015 0.000 2.549 93 M HA -0.122 nan 4.480 nan 0.000 0.260 93 M C -0.605 175.699 176.300 0.007 0.000 1.076 93 M CA 0.085 55.391 55.300 0.011 0.000 1.090 93 M CB -0.436 32.171 32.600 0.011 0.000 1.418 93 M HN -0.532 7.743 8.290 0.019 0.027 0.486 94 K N -4.256 116.150 120.400 0.009 0.000 3.150 94 K HA -0.386 nan 4.320 nan 0.000 0.267 94 K C -0.573 176.027 176.600 -0.000 0.000 1.028 94 K CA -0.060 56.231 56.287 0.006 0.000 0.753 94 K CB -2.633 29.869 32.500 0.004 0.000 1.288 94 K HN -0.524 7.618 8.250 0.014 0.116 0.473 95 V N -0.397 119.516 119.914 -0.002 0.000 2.521 95 V HA -0.118 nan 4.120 nan 0.000 0.286 95 V C -0.068 176.013 176.094 -0.021 0.000 1.034 95 V CA 1.353 63.643 62.300 -0.017 0.000 1.045 95 V CB -0.046 31.760 31.823 -0.029 0.000 0.974 95 V HN -0.245 8.280 8.190 0.006 -0.332 0.480 96 D N 3.706 124.090 120.400 -0.027 0.000 2.513 96 D HA 0.048 nan 4.640 nan 0.000 0.222 96 D C -0.502 175.772 176.300 -0.043 0.000 1.210 96 D CA -0.204 53.778 54.000 -0.029 0.000 0.825 96 D CB 0.764 41.551 40.800 -0.022 0.000 1.037 96 D HN 0.276 8.630 8.370 -0.025 0.000 0.506 97 E N -0.005 120.166 120.200 -0.049 0.000 2.263 97 E HA 0.159 nan 4.350 nan 0.000 0.264 97 E C -1.011 175.549 176.600 -0.067 0.000 0.923 97 E CA -1.442 54.930 56.400 -0.047 0.000 0.802 97 E CB 1.982 31.665 29.700 -0.028 0.000 1.228 97 E HN -0.398 7.874 8.360 -0.051 0.058 0.417 98 M N -1.165 118.418 119.600 -0.029 0.000 2.248 98 M HA 0.263 nan 4.480 nan 0.000 0.337 98 M C -0.494 175.763 176.300 -0.072 0.000 1.121 98 M CA 0.614 55.907 55.300 -0.011 0.000 1.155 98 M CB 0.680 33.409 32.600 0.215 0.000 1.514 98 M HN 0.058 8.343 8.290 -0.009 0.000 0.452 99 V N 3.855 123.639 119.914 -0.217 0.000 2.398 99 V HA 0.361 nan 4.120 nan 0.000 0.286 99 V C -1.066 175.008 176.094 -0.034 0.000 1.026 99 V CA -0.467 61.728 62.300 -0.176 0.000 0.868 99 V CB 1.295 32.910 31.823 -0.347 0.000 0.982 99 V HN 0.680 8.645 8.190 -0.374 0.000 0.443 100 T N 7.875 122.454 114.554 0.041 0.000 2.812 100 T HA 0.491 nan 4.350 nan 0.000 0.282 100 T C -0.954 173.787 174.700 0.069 0.000 0.990 100 T CA -0.739 61.419 62.100 0.096 0.000 0.960 100 T CB 1.078 70.016 68.868 0.116 0.000 0.948 100 T HN 0.185 8.439 8.240 0.023 0.000 0.438 101 V N 8.478 128.445 119.914 0.089 0.000 2.328 101 V HA 0.386 nan 4.120 nan 0.000 0.278 101 V C -1.573 174.545 176.094 0.040 0.000 1.021 101 V CA -1.047 61.288 62.300 0.058 0.000 0.838 101 V CB 0.960 32.829 31.823 0.076 0.000 0.999 101 V HN 1.107 9.371 8.190 0.122 0.000 0.447 102 R N 4.832 125.325 120.500 -0.011 0.000 2.787 102 R HA 0.477 nan 4.340 nan 0.000 0.271 102 R C -0.455 175.827 176.300 -0.029 0.000 0.993 102 R CA -1.281 54.795 56.100 -0.039 0.000 0.993 102 R CB 1.806 32.012 30.300 -0.156 0.000 1.155 102 R HN 0.294 8.547 8.270 -0.028 0.000 0.486 103 D N -2.409 117.986 120.400 -0.009 0.000 2.723 103 D HA -0.363 nan 4.640 nan 0.000 0.236 103 D C -0.316 175.989 176.300 0.008 0.000 1.138 103 D CA 1.456 55.459 54.000 0.004 0.000 0.676 103 D CB -1.572 39.230 40.800 0.004 0.000 1.069 103 D HN 0.169 8.538 8.370 -0.001 0.000 0.430 104 I N -0.665 119.914 120.570 0.015 0.000 2.517 104 I HA -0.130 nan 4.170 nan 0.000 0.285 104 I C 0.329 176.455 176.117 0.014 0.000 1.106 104 I CA 0.460 61.770 61.300 0.017 0.000 1.402 104 I CB 0.302 38.318 38.000 0.027 0.000 1.399 104 I HN -0.029 8.193 8.210 0.020 0.000 0.535 105 T N 9.541 124.101 114.554 0.009 0.000 2.867 105 T HA 0.005 nan 4.350 nan 0.000 0.297 105 T C -0.828 173.876 174.700 0.006 0.000 0.989 105 T CA 1.259 63.363 62.100 0.006 0.000 1.159 105 T CB -0.428 68.441 68.868 0.001 0.000 0.928 105 T HN 0.378 8.622 8.240 0.008 0.000 0.538 106 L N 8.514 129.740 121.223 0.004 0.000 2.404 106 L HA 0.506 nan 4.340 nan 0.000 0.272 106 L C -2.392 174.473 176.870 -0.008 0.000 0.980 106 L CA -0.361 54.481 54.840 0.003 0.000 0.836 106 L CB 3.605 45.672 42.059 0.013 0.000 1.238 106 L HN 0.387 8.619 8.230 0.004 0.000 0.408 107 T N 2.663 117.206 114.554 -0.018 0.000 2.809 107 T HA 0.603 nan 4.350 nan 0.000 0.284 107 T C -1.319 173.356 174.700 -0.041 0.000 0.992 107 T CA -1.823 60.258 62.100 -0.031 0.000 0.957 107 T CB 1.192 70.036 68.868 -0.041 0.000 0.942 107 T HN 0.135 8.365 8.240 -0.018 0.000 0.439 108 S N 3.168 118.843 115.700 -0.042 0.000 2.811 108 S HA 0.686 nan 4.470 nan 0.000 0.311 108 S C -1.989 172.590 174.600 -0.036 0.000 1.152 108 S CA -1.923 56.254 58.200 -0.038 0.000 0.864 108 S CB 2.293 65.483 63.200 -0.016 0.000 1.226 108 S HN 0.761 9.047 8.310 -0.040 0.000 0.541 109 T N 2.722 117.270 114.554 -0.009 0.000 2.881 109 T HA 0.562 nan 4.350 nan 0.000 0.290 109 T C -1.185 173.558 174.700 0.072 0.000 1.000 109 T CA -0.482 61.627 62.100 0.015 0.000 0.978 109 T CB 2.643 71.500 68.868 -0.018 0.000 0.997 109 T HN -0.172 8.071 8.240 0.006 0.000 0.443 110 S N 4.947 120.742 115.700 0.158 0.000 2.528 110 S HA 0.282 nan 4.470 nan 0.000 0.277 110 S C 1.353 176.122 174.600 0.282 0.000 1.297 110 S CA -0.449 57.906 58.200 0.258 0.000 1.052 110 S CB 1.023 64.442 63.200 0.365 0.000 0.917 110 S HN 0.729 9.140 8.310 0.169 0.000 0.492 111 E N 6.176 126.518 120.200 0.238 0.000 2.347 111 E HA -0.240 nan 4.350 nan 0.000 0.196 111 E C 0.712 177.396 176.600 0.141 0.000 1.008 111 E CA 2.114 58.634 56.400 0.200 0.000 0.852 111 E CB -0.227 29.482 29.700 0.015 0.000 0.783 111 E HN 0.503 9.005 8.360 0.236 0.000 0.505 112 H N -2.382 116.750 119.070 0.103 0.000 2.436 112 H HA -0.069 nan 4.556 nan 0.000 0.294 112 H C 0.728 175.859 175.328 -0.329 0.000 1.048 112 H CA 2.459 58.434 56.048 -0.122 0.000 1.353 112 H CB 0.674 30.347 29.762 -0.148 0.000 1.414 112 H HN 0.111 8.580 8.280 0.417 0.061 0.536 113 H N -4.106 115.144 119.070 0.301 0.000 3.540 113 H HA 0.100 nan 4.556 nan 0.000 0.259 113 H C -0.428 175.099 175.328 0.331 0.000 1.197 113 H CA -0.937 55.246 56.048 0.224 0.000 1.136 113 H CB 2.432 32.306 29.762 0.187 0.000 1.605 113 H HN -0.835 7.691 8.280 0.409 0.000 0.657 114 F N -1.105 118.954 119.950 0.182 0.000 3.067 114 F HA -0.391 nan 4.527 nan 0.000 0.279 114 F C -1.147 174.755 175.800 0.169 0.000 0.945 114 F CA 1.276 59.373 58.000 0.163 0.000 0.948 114 F CB -3.018 36.062 39.000 0.133 0.000 0.898 114 F HN -0.282 8.423 8.300 0.677 0.000 0.746 115 V N -0.979 119.128 119.914 0.321 0.000 2.815 115 V HA 0.205 nan 4.120 nan 0.000 0.314 115 V C 0.030 176.219 176.094 0.159 0.000 1.064 115 V CA -1.591 60.841 62.300 0.220 0.000 0.952 115 V CB 3.501 35.463 31.823 0.233 0.000 1.020 115 V HN -0.782 7.622 8.190 0.353 -0.001 0.439 116 T N 6.497 121.105 114.554 0.090 0.000 2.933 116 T HA -0.036 nan 4.350 nan 0.000 0.306 116 T C -0.765 174.029 174.700 0.157 0.000 1.045 116 T CA 2.257 64.387 62.100 0.049 0.000 1.143 116 T CB -0.364 68.429 68.868 -0.126 0.000 1.003 116 T HN 0.421 8.693 8.240 0.053 0.000 0.540 117 I N 6.703 127.301 120.570 0.046 0.000 2.411 117 I HA 0.394 nan 4.170 nan 0.000 0.284 117 I C -2.490 173.616 176.117 -0.020 0.000 1.012 117 I CA -0.671 60.586 61.300 -0.072 0.000 1.119 117 I CB 2.318 40.197 38.000 -0.202 0.000 1.261 117 I HN 0.620 8.752 8.210 0.005 0.081 0.448 118 D N 8.163 128.589 120.400 0.043 0.000 2.391 118 D HA 0.788 nan 4.640 nan 0.000 0.245 118 D C -1.716 174.588 176.300 0.006 0.000 1.069 118 D CA -1.816 52.216 54.000 0.054 0.000 0.831 118 D CB 3.044 43.943 40.800 0.165 0.000 1.204 118 D HN 0.439 8.842 8.370 0.055 0.000 0.503 119 G N 3.180 111.976 108.800 -0.006 0.000 2.634 119 G HA2 0.651 nan 3.960 nan 0.000 0.309 119 G HA3 0.651 nan 3.960 nan 0.000 0.309 119 G C -2.998 171.901 174.900 -0.002 0.000 1.299 119 G CA 0.353 45.447 45.100 -0.010 0.000 0.798 119 G HN 0.698 8.985 8.290 -0.004 0.000 0.490 120 K N -1.858 118.543 120.400 0.001 0.000 2.468 120 K HA 0.764 nan 4.320 nan 0.000 0.252 120 K C -2.202 174.409 176.600 0.018 0.000 0.932 120 K CA -1.216 55.076 56.287 0.008 0.000 0.794 120 K CB 4.862 37.364 32.500 0.003 0.000 1.241 120 K HN 0.685 8.934 8.250 -0.002 0.000 0.428 121 A N 2.864 125.701 122.820 0.028 0.000 2.325 121 A HA 0.884 nan 4.320 nan 0.000 0.333 121 A C -1.777 175.839 177.584 0.053 0.000 1.155 121 A CA -2.011 50.053 52.037 0.044 0.000 0.814 121 A CB 2.837 21.866 19.000 0.048 0.000 1.206 121 A HN 0.636 8.800 8.150 0.025 0.000 0.482 122 T N 3.643 118.246 114.554 0.082 0.000 2.847 122 T HA 0.616 nan 4.350 nan 0.000 0.291 122 T C -1.751 173.063 174.700 0.191 0.000 0.998 122 T CA -0.087 62.080 62.100 0.111 0.000 0.967 122 T CB 1.279 70.190 68.868 0.072 0.000 0.954 122 T HN 0.496 8.794 8.240 0.095 0.000 0.441 123 V N 6.990 126.993 119.914 0.148 0.000 2.604 123 V HA 0.956 nan 4.120 nan 0.000 0.305 123 V C -2.338 173.828 176.094 0.119 0.000 1.043 123 V CA -1.709 60.649 62.300 0.095 0.000 0.888 123 V CB 3.073 34.929 31.823 0.055 0.000 0.995 123 V HN 0.855 9.118 8.190 0.121 0.000 0.429 124 A N 5.650 128.453 122.820 -0.029 0.000 2.515 124 A HA 1.119 nan 4.320 nan 0.000 0.298 124 A C -3.003 174.534 177.584 -0.078 0.000 1.059 124 A CA -1.245 50.792 52.037 0.002 0.000 0.698 124 A CB 3.552 22.587 19.000 0.057 0.000 1.289 124 A HN 0.597 8.602 8.150 -0.241 0.000 0.404 125 Y N -2.996 117.306 120.300 0.002 0.000 2.638 125 Y HA 0.842 nan 4.550 nan 0.000 0.335 125 Y C -3.041 173.000 175.900 0.235 0.000 1.155 125 Y CA -2.284 55.893 58.100 0.128 0.000 1.046 125 Y CB 2.871 41.356 38.460 0.043 0.000 1.303 125 Y HN 0.595 8.918 8.280 0.072 0.000 0.460 126 I N 1.809 122.526 120.570 0.245 0.000 2.328 126 I HA 0.273 nan 4.170 nan 0.000 0.287 126 I C -2.216 173.951 176.117 0.083 0.000 1.012 126 I CA -3.079 58.235 61.300 0.024 0.000 1.195 126 I CB 0.418 38.425 38.000 0.012 0.000 1.350 126 I HN -0.354 8.130 8.210 0.457 0.000 0.464 127 P HA -0.115 nan 4.420 nan 0.000 0.262 127 P C -2.101 175.261 177.300 0.104 0.000 1.182 127 P CA 0.050 63.229 63.100 0.130 0.000 0.761 127 P CB 0.444 32.165 31.700 0.034 0.000 0.795 128 K N 3.670 124.147 120.400 0.128 0.000 3.956 128 K HA 0.104 nan 4.320 nan 0.000 0.194 128 K C -0.020 176.618 176.600 0.064 0.000 1.153 128 K CA -0.023 56.310 56.287 0.077 0.000 1.676 128 K CB 1.174 33.718 32.500 0.073 0.000 2.322 128 K HN 0.192 8.549 8.250 0.178 0.000 0.493 129 D N -2.522 117.913 120.400 0.059 0.000 2.249 129 D HA 0.163 nan 4.640 nan 0.000 0.205 129 D C -0.329 176.004 176.300 0.054 0.000 0.962 129 D CA 2.077 56.104 54.000 0.046 0.000 0.860 129 D CB 1.612 42.432 40.800 0.034 0.000 0.955 129 D HN 0.163 8.569 8.370 0.060 0.000 0.505 130 S N -4.466 111.278 115.700 0.074 0.000 2.595 130 S HA 0.687 nan 4.470 nan 0.000 0.281 130 S C -1.451 173.230 174.600 0.136 0.000 1.117 130 S CA -1.240 57.008 58.200 0.080 0.000 0.873 130 S CB 3.423 66.655 63.200 0.054 0.000 1.108 130 S HN -0.576 7.785 8.310 0.085 0.000 0.477 131 V N 0.185 120.177 119.914 0.132 0.000 2.417 131 V HA 0.502 nan 4.120 nan 0.000 0.291 131 V C -1.195 174.985 176.094 0.143 0.000 1.024 131 V CA -1.118 61.303 62.300 0.201 0.000 0.861 131 V CB 1.803 33.711 31.823 0.141 0.000 0.985 131 V HN 0.684 8.930 8.190 0.093 0.000 0.436 132 I N 6.706 127.361 120.570 0.142 0.000 2.581 132 I HA 0.398 nan 4.170 nan 0.000 0.288 132 I C -0.234 175.924 176.117 0.068 0.000 1.047 132 I CA -1.111 60.210 61.300 0.035 0.000 1.374 132 I CB 2.700 40.636 38.000 -0.107 0.000 1.423 132 I HN 0.062 8.437 8.210 0.275 0.000 0.549 133 G N 5.693 114.514 108.800 0.035 0.000 2.313 133 G HA2 -0.031 nan 3.960 nan 0.000 0.250 133 G HA3 -0.031 nan 3.960 nan 0.000 0.250 133 G C 0.891 175.813 174.900 0.036 0.000 1.281 133 G CA -0.173 44.948 45.100 0.035 0.000 0.917 133 G HN -0.049 8.253 8.290 0.019 0.000 0.501 134 L N 3.505 124.759 121.223 0.051 0.000 2.010 134 L HA -0.582 nan 4.340 nan 0.000 0.219 134 L C 1.798 178.684 176.870 0.028 0.000 1.077 134 L CA 3.207 58.078 54.840 0.052 0.000 0.773 134 L CB -0.449 41.638 42.059 0.048 0.000 0.892 134 L HN 0.366 8.628 8.230 0.054 0.000 0.436 135 S N -2.923 112.785 115.700 0.013 0.000 2.400 135 S HA -0.314 nan 4.470 nan 0.000 0.232 135 S C 2.092 176.682 174.600 -0.017 0.000 1.025 135 S CA 3.009 61.208 58.200 -0.001 0.000 0.993 135 S CB -0.829 62.366 63.200 -0.007 0.000 0.808 135 S HN -0.018 8.301 8.310 0.014 0.000 0.478 136 K N 1.632 122.019 120.400 -0.023 0.000 2.103 136 K HA -0.238 nan 4.320 nan 0.000 0.207 136 K C 2.332 178.903 176.600 -0.048 0.000 1.048 136 K CA 2.191 58.447 56.287 -0.051 0.000 0.930 136 K CB -0.936 31.536 32.500 -0.047 0.000 0.716 136 K HN -0.435 7.690 8.250 -0.011 0.118 0.444 137 I N -0.407 120.151 120.570 -0.020 0.000 2.179 137 I HA -0.568 nan 4.170 nan 0.000 0.242 137 I C 1.519 177.641 176.117 0.007 0.000 1.088 137 I CA 3.816 65.113 61.300 -0.006 0.000 1.357 137 I CB -0.583 37.429 38.000 0.019 0.000 1.051 137 I HN -0.484 7.707 8.210 -0.008 0.014 0.409 138 N N -0.373 118.330 118.700 0.005 0.000 2.069 138 N HA -0.376 nan 4.740 nan 0.000 0.191 138 N C 2.346 177.854 175.510 -0.004 0.000 1.031 138 N CA 3.737 56.792 53.050 0.007 0.000 0.852 138 N CB -0.234 38.254 38.487 0.002 0.000 1.018 138 N HN -0.769 7.614 8.380 0.005 0.000 0.423 139 R N -0.223 120.256 120.500 -0.036 0.000 2.083 139 R HA -0.327 nan 4.340 nan 0.000 0.237 139 R C 2.527 178.777 176.300 -0.084 0.000 1.137 139 R CA 3.471 59.527 56.100 -0.073 0.000 0.951 139 R CB -0.186 30.040 30.300 -0.124 0.000 0.851 139 R HN 0.129 8.376 8.270 -0.038 0.000 0.434 140 I N -0.490 120.027 120.570 -0.088 0.000 2.226 140 I HA -0.455 nan 4.170 nan 0.000 0.245 140 I C 1.887 178.145 176.117 0.234 0.000 1.100 140 I CA 4.202 65.497 61.300 -0.009 0.000 1.374 140 I CB -0.291 37.741 38.000 0.054 0.000 1.057 140 I HN 0.238 8.397 8.210 -0.086 0.000 0.413 141 V N 0.172 120.179 119.914 0.154 0.000 2.295 141 V HA -0.558 nan 4.120 nan 0.000 0.246 141 V C 1.979 178.162 176.094 0.148 0.000 1.049 141 V CA 4.613 67.014 62.300 0.168 0.000 1.024 141 V CB -0.956 30.920 31.823 0.088 0.000 0.648 141 V HN -0.022 8.219 8.190 0.084 0.000 0.447 142 Q N -0.184 119.662 119.800 0.077 0.000 2.124 142 Q HA -0.384 nan 4.340 nan 0.000 0.202 142 Q C 2.047 178.058 176.000 0.018 0.000 0.977 142 Q CA 3.226 59.048 55.803 0.033 0.000 0.850 142 Q CB 0.009 28.749 28.738 0.003 0.000 0.901 142 Q HN -0.173 8.130 8.270 0.055 0.000 0.429 143 F N 1.507 121.366 119.950 -0.153 0.000 2.025 143 F HA -0.429 nan 4.527 nan 0.000 0.297 143 F C 2.121 177.741 175.800 -0.299 0.000 1.132 143 F CA 3.693 61.506 58.000 -0.312 0.000 1.191 143 F CB 0.011 38.676 39.000 -0.559 0.000 0.963 143 F HN -0.071 8.299 8.300 0.118 0.000 0.481 144 F N -2.924 117.005 119.950 -0.036 0.000 2.293 144 F HA -0.362 nan 4.527 nan 0.000 0.300 144 F C 0.841 176.565 175.800 -0.127 0.000 1.086 144 F CA 2.908 60.831 58.000 -0.128 0.000 1.375 144 F CB -0.576 38.464 39.000 0.067 0.000 1.045 144 F HN -0.463 7.995 8.300 0.264 0.000 0.516 145 A N -3.197 119.664 122.820 0.069 0.000 1.969 145 A HA -0.160 nan 4.320 nan 0.000 0.218 145 A C 1.424 178.979 177.584 -0.047 0.000 1.169 145 A CA 1.664 53.713 52.037 0.021 0.000 0.635 145 A CB -0.022 18.989 19.000 0.018 0.000 0.810 145 A HN -0.272 7.833 8.150 0.102 0.106 0.445 146 Q N -1.671 118.054 119.800 -0.125 0.000 3.141 146 Q HA -0.069 nan 4.340 nan 0.000 0.304 146 Q C -1.344 174.591 176.000 -0.108 0.000 1.305 146 Q CA -0.610 55.107 55.803 -0.143 0.000 0.929 146 Q CB -2.165 26.458 28.738 -0.192 0.000 1.701 146 Q HN -0.323 7.733 8.270 -0.160 0.118 0.483 147 R N -1.132 119.362 120.500 -0.010 0.000 2.716 147 R HA 0.299 nan 4.340 nan 0.000 0.271 147 R C -3.178 173.114 176.300 -0.014 0.000 1.028 147 R CA -2.623 53.475 56.100 -0.004 0.000 0.883 147 R CB 2.236 32.464 30.300 -0.120 0.000 1.250 147 R HN -0.261 7.942 8.270 -0.005 0.064 0.465 148 P HA -0.011 nan 4.420 nan 0.000 0.276 148 P C -1.745 175.505 177.300 -0.084 0.000 1.264 148 P CA -0.046 62.887 63.100 -0.278 0.000 0.769 148 P CB 0.312 31.687 31.700 -0.542 0.000 0.840 149 Q N 4.247 124.054 119.800 0.012 0.000 2.418 149 Q HA 0.429 nan 4.340 nan 0.000 0.276 149 Q C -1.503 174.579 176.000 0.137 0.000 1.081 149 Q CA -1.964 53.877 55.803 0.063 0.000 0.864 149 Q CB 4.590 33.367 28.738 0.065 0.000 1.384 149 Q HN 0.899 9.080 8.270 0.028 0.106 0.467 150 V N 1.155 121.152 119.914 0.138 0.000 2.524 150 V HA 0.211 nan 4.120 nan 0.000 0.297 150 V C 0.252 176.430 176.094 0.140 0.000 1.035 150 V CA -0.974 61.433 62.300 0.178 0.000 0.867 150 V CB 2.312 34.234 31.823 0.165 0.000 1.004 150 V HN 0.237 8.488 8.190 0.103 0.000 0.426 151 Q N 7.650 127.557 119.800 0.178 0.000 2.133 151 Q HA -0.417 nan 4.340 nan 0.000 0.208 151 Q C 1.364 177.419 176.000 0.092 0.000 0.991 151 Q CA 3.817 59.707 55.803 0.145 0.000 0.867 151 Q CB 0.147 29.015 28.738 0.216 0.000 0.911 151 Q HN 0.675 9.095 8.270 0.249 0.000 0.417 152 E N -2.351 117.897 120.200 0.080 0.000 2.118 152 E HA -0.310 nan 4.350 nan 0.000 0.195 152 E C 2.469 179.093 176.600 0.041 0.000 0.992 152 E CA 3.442 59.874 56.400 0.053 0.000 0.804 152 E CB -0.826 28.900 29.700 0.044 0.000 0.741 152 E HN 0.492 8.888 8.360 0.091 0.018 0.458 153 R N -0.673 119.856 120.500 0.049 0.000 2.075 153 R HA -0.170 nan 4.340 nan 0.000 0.226 153 R C 2.065 178.374 176.300 0.015 0.000 1.114 153 R CA 2.649 58.769 56.100 0.033 0.000 0.972 153 R CB 0.070 30.398 30.300 0.047 0.000 0.869 153 R HN -0.433 7.757 8.270 0.067 0.120 0.437 154 L N -0.942 120.303 121.223 0.036 0.000 2.013 154 L HA -0.412 nan 4.340 nan 0.000 0.212 154 L C 1.647 178.508 176.870 -0.016 0.000 1.073 154 L CA 3.646 58.503 54.840 0.028 0.000 0.753 154 L CB -0.483 41.612 42.059 0.060 0.000 0.890 154 L HN 0.087 8.351 8.230 0.057 0.000 0.432 155 T N 0.949 115.504 114.554 0.003 0.000 2.684 155 T HA -0.394 nan 4.350 nan 0.000 0.267 155 T C 2.411 177.081 174.700 -0.049 0.000 1.036 155 T CA 4.835 66.930 62.100 -0.009 0.000 1.148 155 T CB -0.700 68.179 68.868 0.018 0.000 0.863 155 T HN -0.159 8.096 8.240 0.025 0.000 0.436 156 Q N 0.891 120.663 119.800 -0.045 0.000 2.061 156 Q HA -0.367 nan 4.340 nan 0.000 0.204 156 Q C 2.278 178.203 176.000 -0.124 0.000 0.984 156 Q CA 3.384 59.150 55.803 -0.062 0.000 0.846 156 Q CB -0.804 27.913 28.738 -0.035 0.000 0.902 156 Q HN -0.578 7.679 8.270 -0.021 0.000 0.421 157 Q N -0.286 119.407 119.800 -0.179 0.000 2.030 157 Q HA -0.345 nan 4.340 nan 0.000 0.204 157 Q C 2.619 178.285 176.000 -0.556 0.000 0.986 157 Q CA 3.254 58.829 55.803 -0.380 0.000 0.843 157 Q CB -0.086 28.371 28.738 -0.470 0.000 0.904 157 Q HN 0.070 8.265 8.270 -0.125 0.000 0.420 158 I N -0.606 119.700 120.570 -0.441 0.000 2.208 158 I HA -0.522 nan 4.170 nan 0.000 0.245 158 I C 1.947 177.967 176.117 -0.162 0.000 1.097 158 I CA 3.649 64.782 61.300 -0.277 0.000 1.363 158 I CB -0.370 37.576 38.000 -0.090 0.000 1.051 158 I HN -0.202 7.817 8.210 -0.319 0.000 0.413 159 L N -0.073 121.068 121.223 -0.136 0.000 1.989 159 L HA -0.387 nan 4.340 nan 0.000 0.211 159 L C 1.668 178.486 176.870 -0.087 0.000 1.071 159 L CA 3.706 58.483 54.840 -0.104 0.000 0.749 159 L CB -0.295 41.711 42.059 -0.090 0.000 0.890 159 L HN -0.384 7.765 8.230 -0.135 0.000 0.431 160 I N -1.798 118.714 120.570 -0.096 0.000 2.226 160 I HA -0.648 nan 4.170 nan 0.000 0.245 160 I C 1.808 177.906 176.117 -0.032 0.000 1.100 160 I CA 4.263 65.526 61.300 -0.062 0.000 1.374 160 I CB -0.647 37.316 38.000 -0.062 0.000 1.057 160 I HN -0.118 8.020 8.210 -0.121 0.000 0.413 161 A N 0.276 123.071 122.820 -0.041 0.000 1.892 161 A HA -0.345 nan 4.320 nan 0.000 0.218 161 A C 1.933 179.573 177.584 0.092 0.000 1.188 161 A CA 3.406 55.509 52.037 0.109 0.000 0.631 161 A CB -0.933 18.217 19.000 0.250 0.000 0.822 161 A HN 0.176 8.236 8.150 -0.150 0.000 0.447 162 L N -2.578 118.658 121.223 0.021 0.000 2.056 162 L HA -0.501 nan 4.340 nan 0.000 0.207 162 L C 2.455 179.297 176.870 -0.047 0.000 1.078 162 L CA 3.088 57.909 54.840 -0.032 0.000 0.749 162 L CB -0.354 41.654 42.059 -0.084 0.000 0.901 162 L HN -0.177 8.046 8.230 -0.012 0.000 0.433 163 Q N -1.517 118.264 119.800 -0.033 0.000 2.096 163 Q HA -0.435 nan 4.340 nan 0.000 0.204 163 Q C 2.856 178.851 176.000 -0.008 0.000 0.982 163 Q CA 3.640 59.433 55.803 -0.017 0.000 0.850 163 Q CB -0.198 28.533 28.738 -0.011 0.000 0.901 163 Q HN 0.168 8.416 8.270 -0.037 0.000 0.422 164 T N 2.330 116.884 114.554 -0.001 0.000 2.643 164 T HA -0.213 nan 4.350 nan 0.000 0.264 164 T C 2.193 176.896 174.700 0.005 0.000 1.045 164 T CA 4.260 66.362 62.100 0.003 0.000 1.155 164 T CB -0.440 68.434 68.868 0.009 0.000 0.863 164 T HN -0.103 8.135 8.240 0.001 0.003 0.420 165 L N -1.018 120.216 121.223 0.018 0.000 2.046 165 L HA -0.272 nan 4.340 nan 0.000 0.208 165 L C 1.516 178.379 176.870 -0.012 0.000 1.077 165 L CA 2.706 57.557 54.840 0.018 0.000 0.747 165 L CB -0.064 42.027 42.059 0.054 0.000 0.896 165 L HN -0.358 7.893 8.230 0.036 0.000 0.432 166 L N -6.315 114.882 121.223 -0.043 0.000 2.313 166 L HA -0.093 nan 4.340 nan 0.000 0.214 166 L C 1.441 178.312 176.870 0.003 0.000 1.119 166 L CA 0.651 55.460 54.840 -0.051 0.000 0.809 166 L CB 0.309 42.290 42.059 -0.130 0.000 0.933 166 L HN 0.040 8.239 8.230 -0.051 0.000 0.449 167 G N -0.785 108.019 108.800 0.005 0.000 2.246 167 G HA2 -0.437 nan 3.960 nan 0.000 0.273 167 G HA3 -0.437 nan 3.960 nan 0.000 0.273 167 G C -1.442 173.476 174.900 0.030 0.000 1.055 167 G CA 0.634 45.744 45.100 0.016 0.000 0.851 167 G HN -0.276 7.982 8.290 -0.003 0.031 0.500 168 T N -1.782 112.795 114.554 0.038 0.000 2.923 168 T HA 0.206 nan 4.350 nan 0.000 0.311 168 T C -2.248 172.487 174.700 0.058 0.000 1.183 168 T CA -1.076 61.059 62.100 0.060 0.000 1.020 168 T CB 2.905 71.838 68.868 0.107 0.000 1.165 168 T HN -0.721 7.534 8.240 0.025 0.000 0.482 169 N N -0.452 118.283 118.700 0.058 0.000 2.422 169 N HA -0.051 nan 4.740 nan 0.000 0.181 169 N C -0.266 175.309 175.510 0.109 0.000 1.080 169 N CA 0.449 53.534 53.050 0.057 0.000 0.893 169 N CB 0.381 38.891 38.487 0.039 0.000 0.973 169 N HN 0.346 8.757 8.380 0.052 0.000 0.456 170 N N 0.678 119.471 118.700 0.155 0.000 2.819 170 N HA -0.030 nan 4.740 nan 0.000 0.284 170 N C -2.149 173.624 175.510 0.438 0.000 1.196 170 N CA 0.385 53.619 53.050 0.308 0.000 1.114 170 N CB -1.155 37.444 38.487 0.187 0.000 1.437 170 N HN -0.120 8.279 8.380 0.124 0.055 0.518 171 V N 0.543 120.588 119.914 0.218 0.000 2.925 171 V HA 0.760 nan 4.120 nan 0.000 0.311 171 V C -2.466 173.338 176.094 -0.483 0.000 1.104 171 V CA -1.135 61.099 62.300 -0.110 0.000 0.954 171 V CB 4.388 36.173 31.823 -0.063 0.000 1.022 171 V HN -0.049 8.226 8.190 0.200 0.035 0.427 172 A N 4.442 126.723 122.820 -0.899 0.000 2.455 172 A HA 0.929 nan 4.320 nan 0.000 0.300 172 A C -2.710 174.478 177.584 -0.660 0.000 1.040 172 A CA -1.215 50.198 52.037 -1.041 0.000 0.697 172 A CB 3.339 21.043 19.000 -2.160 0.000 1.265 172 A HN 0.676 8.325 8.150 -0.835 0.000 0.407 173 V N 1.481 121.216 119.914 -0.298 0.000 2.709 173 V HA 0.742 nan 4.120 nan 0.000 0.308 173 V C -2.093 174.074 176.094 0.122 0.000 1.062 173 V CA -1.173 61.103 62.300 -0.040 0.000 0.901 173 V CB 3.454 35.250 31.823 -0.046 0.000 1.003 173 V HN 0.812 8.844 8.190 -0.263 0.000 0.425 174 S N 3.977 119.807 115.700 0.217 0.000 2.571 174 S HA 0.882 nan 4.470 nan 0.000 0.284 174 S C -2.200 172.462 174.600 0.102 0.000 1.128 174 S CA -1.653 56.656 58.200 0.182 0.000 0.970 174 S CB 2.230 65.552 63.200 0.202 0.000 1.039 174 S HN 0.586 9.029 8.310 0.222 0.000 0.485 175 I N 6.215 126.828 120.570 0.073 0.000 2.466 175 I HA 0.513 nan 4.170 nan 0.000 0.289 175 I C -2.706 173.437 176.117 0.044 0.000 1.026 175 I CA -0.676 60.655 61.300 0.052 0.000 1.078 175 I CB 3.910 41.940 38.000 0.051 0.000 1.249 175 I HN 1.024 9.279 8.210 0.075 0.000 0.429 176 D N 7.184 127.600 120.400 0.027 0.000 2.408 176 D HA 0.740 nan 4.640 nan 0.000 0.243 176 D C -2.542 173.764 176.300 0.011 0.000 1.075 176 D CA -1.310 52.699 54.000 0.016 0.000 0.832 176 D CB 3.434 44.230 40.800 -0.008 0.000 1.162 176 D HN 0.288 8.670 8.370 0.021 0.000 0.515 177 A N 3.682 126.517 122.820 0.026 0.000 2.587 177 A HA 0.865 nan 4.320 nan 0.000 0.293 177 A C -2.667 174.929 177.584 0.019 0.000 1.087 177 A CA -0.873 51.159 52.037 -0.008 0.000 0.692 177 A CB 4.247 23.207 19.000 -0.068 0.000 1.291 177 A HN 0.851 9.033 8.150 0.053 0.000 0.407 178 V N 0.358 120.245 119.914 -0.046 0.000 2.398 178 V HA 0.365 nan 4.120 nan 0.000 0.286 178 V C -1.147 174.873 176.094 -0.123 0.000 1.026 178 V CA -1.038 61.224 62.300 -0.064 0.000 0.868 178 V CB 1.667 33.393 31.823 -0.161 0.000 0.982 178 V HN 0.645 8.688 8.190 -0.061 0.111 0.443 179 H N 6.813 125.816 119.070 -0.112 0.000 2.556 179 H HA 0.399 nan 4.556 nan 0.000 0.310 179 H C 0.664 175.928 175.328 -0.107 0.000 1.057 179 H CA -0.854 55.176 56.048 -0.030 0.000 1.264 179 H CB 0.960 30.722 29.762 0.000 0.000 1.404 179 H HN 0.432 8.813 8.280 0.168 0.000 0.462 180 Y N 4.789 125.138 120.300 0.081 0.000 2.616 180 Y HA -0.236 nan 4.550 nan 0.000 0.296 180 Y C 1.269 177.193 175.900 0.041 0.000 1.154 180 Y CA 3.459 61.589 58.100 0.050 0.000 1.325 180 Y CB -0.393 38.084 38.460 0.029 0.000 1.007 180 Y HN 0.686 9.196 8.280 0.383 0.000 0.542 181 C N -4.964 114.439 119.300 0.171 0.000 2.613 181 C HA 0.127 nan 4.460 nan 0.000 0.273 181 C C 0.117 175.081 174.990 -0.042 0.000 1.304 181 C CA 0.212 59.249 59.018 0.032 0.000 1.702 181 C CB -2.156 25.638 27.740 0.090 0.000 1.792 181 C HN 0.172 8.491 8.230 0.235 0.052 0.588 182 V N 0.950 120.861 119.914 -0.004 0.000 3.250 182 V HA 0.036 nan 4.120 nan 0.000 0.240 182 V C 1.155 177.215 176.094 -0.056 0.000 1.275 182 V CA 2.388 64.663 62.300 -0.042 0.000 1.206 182 V CB 0.782 32.579 31.823 -0.044 0.000 0.976 182 V HN -0.135 7.876 8.190 0.025 0.194 0.467 183 K N 0.672 121.022 120.400 -0.084 0.000 2.044 183 K HA -0.130 nan 4.320 nan 0.000 0.204 183 K C 1.425 178.010 176.600 -0.024 0.000 1.045 183 K CA 3.054 59.275 56.287 -0.109 0.000 0.951 183 K CB 0.396 32.717 32.500 -0.298 0.000 0.738 183 K HN -0.101 8.092 8.250 -0.094 0.000 0.443 184 A N -2.544 120.309 122.820 0.056 0.000 2.168 184 A HA -0.101 nan 4.320 nan 0.000 0.215 184 A C -0.942 176.671 177.584 0.048 0.000 1.152 184 A CA 1.428 53.532 52.037 0.112 0.000 0.716 184 A CB 0.496 19.633 19.000 0.228 0.000 0.794 184 A HN -0.192 7.888 8.150 0.076 0.115 0.465 185 R N -6.389 114.115 120.500 0.007 0.000 2.752 185 R HA 0.012 nan 4.340 nan 0.000 0.277 185 R C -0.695 175.576 176.300 -0.049 0.000 1.024 185 R CA -0.328 55.760 56.100 -0.020 0.000 0.866 185 R CB 1.661 31.946 30.300 -0.026 0.000 1.278 185 R HN -0.830 7.392 8.270 -0.005 0.045 0.473 186 G N 2.038 110.812 108.800 -0.045 0.000 2.559 186 G HA2 -0.348 nan 3.960 nan 0.000 0.282 186 G HA3 -0.348 nan 3.960 nan 0.000 0.282 186 G C -0.330 174.553 174.900 -0.028 0.000 1.177 186 G CA 0.928 46.002 45.100 -0.044 0.000 0.960 186 G HN 0.268 8.539 8.290 -0.031 0.000 0.540 187 I N 4.719 125.270 120.570 -0.032 0.000 2.830 187 I HA -0.142 nan 4.170 nan 0.000 0.263 187 I C -0.479 175.623 176.117 -0.025 0.000 1.230 187 I CA -0.265 61.020 61.300 -0.025 0.000 1.480 187 I CB 0.220 38.203 38.000 -0.028 0.000 1.095 187 I HN 0.171 8.357 8.210 -0.041 0.000 0.455 188 R N -1.805 118.678 120.500 -0.029 0.000 3.333 188 R HA -0.329 nan 4.340 nan 0.000 0.256 188 R C -1.155 175.127 176.300 -0.030 0.000 1.010 188 R CA 0.501 56.586 56.100 -0.025 0.000 0.680 188 R CB -2.488 27.805 30.300 -0.012 0.000 1.102 188 R HN -0.647 7.569 8.270 -0.035 0.034 0.440 189 D N -0.579 119.797 120.400 -0.040 0.000 2.374 189 D HA 0.091 nan 4.640 nan 0.000 0.240 189 D C 0.183 176.451 176.300 -0.055 0.000 1.229 189 D CA -0.212 53.764 54.000 -0.041 0.000 0.895 189 D CB 0.677 41.451 40.800 -0.043 0.000 1.046 189 D HN -0.465 7.879 8.370 -0.045 0.000 0.498 190 A N 5.640 128.434 122.820 -0.044 0.000 2.121 190 A HA -0.094 nan 4.320 nan 0.000 0.218 190 A C 0.720 178.272 177.584 -0.053 0.000 1.154 190 A CA 2.342 54.349 52.037 -0.050 0.000 0.679 190 A CB 0.087 19.072 19.000 -0.026 0.000 0.795 190 A HN 0.186 8.317 8.150 -0.031 0.000 0.458 191 T N -5.348 109.180 114.554 -0.043 0.000 3.000 191 T HA 0.147 nan 4.350 nan 0.000 0.248 191 T C 0.892 175.569 174.700 -0.038 0.000 1.034 191 T CA -0.379 61.700 62.100 -0.035 0.000 1.060 191 T CB 0.191 69.047 68.868 -0.021 0.000 0.983 191 T HN -0.407 7.992 8.240 -0.038 -0.181 0.482 192 S N 5.301 120.976 115.700 -0.041 0.000 2.579 192 S HA -0.103 nan 4.470 nan 0.000 0.275 192 S C -0.462 174.117 174.600 -0.034 0.000 1.345 192 S CA 0.654 58.832 58.200 -0.036 0.000 1.031 192 S CB 0.849 64.027 63.200 -0.037 0.000 0.892 192 S HN -0.335 8.247 8.310 -0.044 -0.299 0.529 193 A N 1.639 124.449 122.820 -0.018 0.000 2.549 193 A HA 0.407 nan 4.320 nan 0.000 0.297 193 A C -1.307 176.288 177.584 0.018 0.000 1.061 193 A CA -0.239 51.800 52.037 0.004 0.000 0.690 193 A CB 2.624 21.616 19.000 -0.012 0.000 1.287 193 A HN 0.033 8.172 8.150 -0.018 0.000 0.402 194 T N 3.432 118.023 114.554 0.060 0.000 2.859 194 T HA 0.328 nan 4.350 nan 0.000 0.281 194 T C -1.011 173.723 174.700 0.057 0.000 1.005 194 T CA -0.467 61.663 62.100 0.049 0.000 1.025 194 T CB 1.848 70.748 68.868 0.053 0.000 0.977 194 T HN 0.471 8.777 8.240 0.112 0.000 0.458 195 T N 6.432 121.008 114.554 0.037 0.000 2.841 195 T HA 0.662 nan 4.350 nan 0.000 0.285 195 T C -0.550 174.176 174.700 0.044 0.000 0.991 195 T CA -0.589 61.533 62.100 0.037 0.000 0.966 195 T CB 1.856 70.736 68.868 0.020 0.000 0.962 195 T HN 0.379 8.634 8.240 0.024 0.000 0.438 196 T N 1.135 115.723 114.554 0.055 0.000 2.893 196 T HA 0.557 nan 4.350 nan 0.000 0.291 196 T C -1.824 172.918 174.700 0.070 0.000 1.028 196 T CA -1.615 60.519 62.100 0.057 0.000 0.995 196 T CB 2.712 71.615 68.868 0.058 0.000 1.051 196 T HN 0.749 9.024 8.240 0.058 0.000 0.470 197 T N -2.133 112.467 114.554 0.076 0.000 2.933 197 T HA 0.739 nan 4.350 nan 0.000 0.305 197 T C -1.290 173.452 174.700 0.070 0.000 1.092 197 T CA -1.520 60.643 62.100 0.105 0.000 1.008 197 T CB 2.372 71.341 68.868 0.168 0.000 1.102 197 T HN -0.168 8.112 8.240 0.065 0.000 0.469 198 S N 3.473 119.196 115.700 0.039 0.000 2.647 198 S HA 0.453 nan 4.470 nan 0.000 0.300 198 S C -1.397 173.176 174.600 -0.046 0.000 1.129 198 S CA -0.584 57.617 58.200 0.001 0.000 1.029 198 S CB 2.144 65.334 63.200 -0.018 0.000 1.007 198 S HN 0.864 9.198 8.310 0.039 0.000 0.484 199 L N 4.162 125.375 121.223 -0.018 0.000 2.329 199 L HA 0.759 nan 4.340 nan 0.000 0.279 199 L C -0.943 175.931 176.870 0.007 0.000 1.014 199 L CA -1.063 53.758 54.840 -0.033 0.000 0.814 199 L CB 2.201 44.296 42.059 0.060 0.000 1.257 199 L HN 0.585 8.823 8.230 0.014 0.000 0.424 200 G N -0.623 108.194 108.800 0.028 0.000 2.533 200 G HA2 0.427 nan 3.960 nan 0.000 0.304 200 G HA3 0.427 nan 3.960 nan 0.000 0.304 200 G C -1.251 173.741 174.900 0.155 0.000 1.263 200 G CA -1.467 43.672 45.100 0.066 0.000 0.964 200 G HN 0.163 8.450 8.290 -0.005 0.000 0.479 201 G N 1.292 110.146 108.800 0.091 0.000 2.614 201 G HA2 -0.477 nan 3.960 nan 0.000 0.303 201 G HA3 -0.477 nan 3.960 nan 0.000 0.303 201 G C 1.228 176.144 174.900 0.027 0.000 1.270 201 G CA 0.939 46.077 45.100 0.064 0.000 0.988 201 G HN -0.071 8.255 8.290 0.059 0.000 0.551 202 L N 2.277 123.463 121.223 -0.062 0.000 2.129 202 L HA -0.434 nan 4.340 nan 0.000 0.212 202 L C 2.536 179.286 176.870 -0.199 0.000 1.087 202 L CA 2.767 57.501 54.840 -0.177 0.000 0.757 202 L CB -0.189 41.685 42.059 -0.310 0.000 0.896 202 L HN 0.175 8.772 8.230 -0.056 -0.401 0.434 203 F N -3.412 116.510 119.950 -0.047 0.000 2.408 203 F HA -0.368 nan 4.527 nan 0.000 0.300 203 F C 1.201 176.982 175.800 -0.031 0.000 1.090 203 F CA 3.201 61.168 58.000 -0.056 0.000 1.427 203 F CB -0.604 38.306 39.000 -0.149 0.000 1.070 203 F HN -0.491 7.791 8.300 0.021 0.031 0.549 204 K N -2.613 117.855 120.400 0.113 0.000 2.344 204 K HA 0.033 nan 4.320 nan 0.000 0.200 204 K C 2.363 178.972 176.600 0.015 0.000 1.132 204 K CA 1.587 57.915 56.287 0.067 0.000 0.935 204 K CB 1.439 33.975 32.500 0.060 0.000 1.089 204 K HN -0.148 7.982 8.250 0.086 0.172 0.496 205 S N 1.013 116.709 115.700 -0.006 0.000 2.338 205 S HA -0.184 nan 4.470 nan 0.000 0.218 205 S C 0.866 175.436 174.600 -0.051 0.000 1.032 205 S CA 2.974 61.158 58.200 -0.027 0.000 0.999 205 S CB 0.171 63.353 63.200 -0.031 0.000 0.905 205 S HN -0.148 8.163 8.310 0.001 0.000 0.439 206 S N 1.937 117.592 115.700 -0.076 0.000 2.430 206 S HA 0.022 nan 4.470 nan 0.000 0.282 206 S C 0.047 174.578 174.600 -0.116 0.000 1.186 206 S CA -0.788 57.356 58.200 -0.094 0.000 1.060 206 S CB 0.444 63.574 63.200 -0.117 0.000 0.966 206 S HN -0.376 7.771 8.310 -0.087 0.111 0.501 207 Q N 9.595 129.312 119.800 -0.138 0.000 2.226 207 Q HA -0.361 nan 4.340 nan 0.000 0.204 207 Q C 1.404 177.250 176.000 -0.256 0.000 0.975 207 Q CA 3.255 58.897 55.803 -0.268 0.000 0.866 207 Q CB -0.081 28.508 28.738 -0.249 0.000 0.915 207 Q HN 0.769 8.975 8.270 -0.106 0.000 0.440 208 N N -0.749 117.881 118.700 -0.117 0.000 2.058 208 N HA -0.228 nan 4.740 nan 0.000 0.191 208 N C 1.771 177.267 175.510 -0.024 0.000 1.037 208 N CA 3.317 56.340 53.050 -0.046 0.000 0.848 208 N CB -0.249 38.215 38.487 -0.038 0.000 1.021 208 N HN -0.364 7.921 8.380 -0.103 0.033 0.422 209 T N 3.493 118.003 114.554 -0.074 0.000 2.674 209 T HA -0.314 nan 4.350 nan 0.000 0.265 209 T C 1.732 176.469 174.700 0.061 0.000 1.039 209 T CA 4.271 66.311 62.100 -0.100 0.000 1.150 209 T CB -0.413 68.262 68.868 -0.322 0.000 0.864 209 T HN -0.683 7.494 8.240 -0.106 0.000 0.427 210 R N 1.430 121.960 120.500 0.049 0.000 2.115 210 R HA -0.522 nan 4.340 nan 0.000 0.239 210 R C 1.917 178.412 176.300 0.325 0.000 1.133 210 R CA 3.819 60.037 56.100 0.197 0.000 0.935 210 R CB -0.088 30.221 30.300 0.016 0.000 0.853 210 R HN 0.256 8.496 8.270 -0.051 0.000 0.433 211 H N -2.019 117.145 119.070 0.156 0.000 2.423 211 H HA -0.225 nan 4.556 nan 0.000 0.297 211 H C 2.774 178.178 175.328 0.126 0.000 1.075 211 H CA 2.283 58.404 56.048 0.121 0.000 1.342 211 H CB -0.002 29.803 29.762 0.072 0.000 1.395 211 H HN -0.230 8.045 8.280 -0.009 0.000 0.530 212 E N 0.267 120.623 120.200 0.261 0.000 2.077 212 E HA -0.401 nan 4.350 nan 0.000 0.193 212 E C 2.191 178.942 176.600 0.253 0.000 0.989 212 E CA 2.853 59.376 56.400 0.206 0.000 0.800 212 E CB -0.169 29.631 29.700 0.167 0.000 0.746 212 E HN -0.529 7.883 8.360 0.228 0.085 0.452 213 F N 1.195 121.277 119.950 0.220 0.000 2.060 213 F HA -0.310 nan 4.527 nan 0.000 0.295 213 F C 1.137 177.028 175.800 0.151 0.000 1.120 213 F CA 2.960 61.091 58.000 0.219 0.000 1.205 213 F CB 0.345 39.531 39.000 0.310 0.000 0.986 213 F HN -0.330 8.269 8.300 0.502 0.003 0.470 214 L N -2.754 118.474 121.223 0.009 0.000 2.081 214 L HA -0.492 nan 4.340 nan 0.000 0.212 214 L C 2.484 179.272 176.870 -0.137 0.000 1.080 214 L CA 2.920 57.682 54.840 -0.130 0.000 0.754 214 L CB -0.607 41.516 42.059 0.107 0.000 0.893 214 L HN -0.072 8.374 8.230 0.362 0.000 0.433 215 R N -0.729 119.749 120.500 -0.038 0.000 2.081 215 R HA -0.242 nan 4.340 nan 0.000 0.235 215 R C 1.117 177.391 176.300 -0.042 0.000 1.131 215 R CA 2.581 58.662 56.100 -0.032 0.000 0.960 215 R CB -0.037 30.273 30.300 0.018 0.000 0.856 215 R HN 0.226 8.406 8.270 0.043 0.115 0.436 216 A N -2.274 120.517 122.820 -0.049 0.000 2.066 216 A HA -0.055 nan 4.320 nan 0.000 0.218 216 A C -0.335 177.249 177.584 0.001 0.000 1.157 216 A CA 1.224 53.270 52.037 0.016 0.000 0.670 216 A CB 0.316 19.328 19.000 0.020 0.000 0.804 216 A HN -0.511 7.509 8.150 -0.053 0.099 0.453 217 V N -1.942 117.841 119.914 -0.219 0.000 2.763 217 V HA -0.210 nan 4.120 nan 0.000 0.306 217 V C 0.139 176.216 176.094 -0.030 0.000 1.059 217 V CA 0.769 62.954 62.300 -0.193 0.000 1.138 217 V CB -0.573 31.044 31.823 -0.343 0.000 0.940 217 V HN -0.613 7.225 8.190 -0.329 0.154 0.489 218 R N 6.242 126.772 120.500 0.051 0.000 1.181 218 R HA -0.368 nan 4.340 nan 0.000 0.422 218 R C -1.985 174.367 176.300 0.086 0.000 1.335 218 R CA 0.294 56.422 56.100 0.047 0.000 1.047 218 R CB -0.362 29.913 30.300 -0.042 0.000 3.189 218 R HN 0.636 8.930 8.270 0.039 0.000 0.504 219 H N 4.734 123.793 119.070 -0.019 0.000 3.017 219 H HA 0.128 nan 4.556 nan 0.000 0.340 219 H C -1.482 173.869 175.328 0.038 0.000 1.014 219 H CA -1.129 54.945 56.048 0.042 0.000 1.341 219 H CB 2.477 32.255 29.762 0.026 0.000 1.739 219 H HN 0.376 8.735 8.280 0.132 0.000 0.506 220 H N 3.807 122.905 119.070 0.047 0.000 2.929 220 H HA -0.082 nan 4.556 nan 0.000 0.317 220 H C 0.452 175.809 175.328 0.049 0.000 1.031 220 H CA 0.745 56.812 56.048 0.032 0.000 1.466 220 H CB 0.429 30.194 29.762 0.004 0.000 1.482 220 H HN 0.331 8.823 8.280 0.354 0.000 0.561 221 N N 0.000 118.764 118.700 0.106 0.000 1.763 221 N HA 0.000 nan 4.740 nan 0.000 0.220 221 N CA 0.000 53.096 53.050 0.077 0.000 0.885 221 N CB 0.000 38.536 38.487 0.081 0.000 1.341 221 N HN 0.000 8.407 8.380 0.045 0.000 0.667