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_C 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 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.103 63.100 0.005 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 S N -1.032 114.673 115.700 0.009 0.000 6.434 2 S HA 0.095 nan 4.470 nan 0.000 0.095 2 S C -1.006 173.605 174.600 0.018 0.000 1.248 2 S CA 0.229 58.438 58.200 0.015 0.000 1.312 2 S CB 0.508 63.716 63.200 0.013 0.000 1.909 2 S HN -0.377 7.936 8.310 0.006 0.000 0.583 3 L N 3.270 124.498 121.223 0.010 0.000 2.350 3 L HA 0.118 nan 4.340 nan 0.000 0.275 3 L C -0.184 176.682 176.870 -0.007 0.000 1.099 3 L CA -0.212 54.632 54.840 0.006 0.000 0.808 3 L CB 0.839 42.884 42.059 -0.023 0.000 1.149 3 L HN -0.149 8.082 8.230 0.001 0.000 0.442 4 S N 3.701 119.401 115.700 0.001 0.000 2.600 4 S HA 0.050 nan 4.470 nan 0.000 0.265 4 S C 0.763 175.342 174.600 -0.036 0.000 1.325 4 S CA -0.442 57.758 58.200 -0.001 0.000 1.002 4 S CB 1.015 64.236 63.200 0.034 0.000 0.921 4 S HN 0.103 8.425 8.310 0.019 0.000 0.554 5 K N 2.516 122.900 120.400 -0.027 0.000 2.074 5 K HA -0.417 nan 4.320 nan 0.000 0.209 5 K C 2.292 178.848 176.600 -0.073 0.000 1.048 5 K CA 3.816 60.078 56.287 -0.041 0.000 0.926 5 K CB -0.390 32.096 32.500 -0.022 0.000 0.713 5 K HN 0.583 8.827 8.250 -0.011 0.000 0.444 6 E N -1.324 118.840 120.200 -0.059 0.000 2.031 6 E HA -0.290 nan 4.350 nan 0.000 0.193 6 E C 1.978 178.373 176.600 -0.342 0.000 0.994 6 E CA 3.101 59.443 56.400 -0.096 0.000 0.800 6 E CB -0.887 28.849 29.700 0.059 0.000 0.752 6 E HN 0.199 8.538 8.360 -0.019 0.010 0.447 7 A N -0.913 121.653 122.820 -0.423 0.000 1.892 7 A HA -0.322 nan 4.320 nan 0.000 0.218 7 A C 2.077 179.394 177.584 -0.445 0.000 1.188 7 A CA 3.018 54.660 52.037 -0.658 0.000 0.631 7 A CB -0.962 17.891 19.000 -0.246 0.000 0.822 7 A HN -0.547 7.478 8.150 -0.208 0.000 0.447 8 A N -1.431 121.234 122.820 -0.258 0.000 1.858 8 A HA -0.327 nan 4.320 nan 0.000 0.216 8 A C 2.029 179.508 177.584 -0.175 0.000 1.190 8 A CA 3.048 54.974 52.037 -0.185 0.000 0.617 8 A CB -0.818 18.116 19.000 -0.109 0.000 0.827 8 A HN -0.160 7.872 8.150 -0.197 0.000 0.443 9 L N -1.731 119.395 121.223 -0.161 0.000 1.989 9 L HA -0.505 nan 4.340 nan 0.000 0.211 9 L C 2.316 179.108 176.870 -0.129 0.000 1.071 9 L CA 3.400 58.166 54.840 -0.123 0.000 0.749 9 L CB -0.410 41.594 42.059 -0.090 0.000 0.890 9 L HN 0.053 8.189 8.230 -0.156 0.000 0.431 10 V N -1.149 118.665 119.914 -0.166 0.000 2.287 10 V HA -0.553 nan 4.120 nan 0.000 0.248 10 V C 1.937 178.009 176.094 -0.037 0.000 1.053 10 V CA 4.685 66.944 62.300 -0.068 0.000 1.027 10 V CB -1.051 30.722 31.823 -0.084 0.000 0.646 10 V HN 0.370 8.411 8.190 -0.248 0.000 0.447 11 H N -0.365 118.508 119.070 -0.329 0.000 2.319 11 H HA -0.459 nan 4.556 nan 0.000 0.297 11 H C 1.955 177.160 175.328 -0.206 0.000 1.097 11 H CA 3.859 59.641 56.048 -0.443 0.000 1.285 11 H CB -0.133 29.062 29.762 -0.944 0.000 1.368 11 H HN 0.050 8.149 8.280 -0.302 0.000 0.495 12 E N -0.955 119.029 120.200 -0.361 0.000 2.051 12 E HA -0.475 nan 4.350 nan 0.000 0.192 12 E C 2.244 178.712 176.600 -0.221 0.000 0.991 12 E CA 2.985 59.189 56.400 -0.327 0.000 0.799 12 E CB -0.139 29.453 29.700 -0.181 0.000 0.748 12 E HN -0.057 8.169 8.360 -0.224 0.000 0.449 13 A N -0.037 122.699 122.820 -0.139 0.000 1.892 13 A HA -0.298 nan 4.320 nan 0.000 0.218 13 A C 2.242 179.778 177.584 -0.079 0.000 1.188 13 A CA 3.223 55.209 52.037 -0.085 0.000 0.631 13 A CB -0.802 18.169 19.000 -0.049 0.000 0.822 13 A HN 0.049 8.122 8.150 -0.128 0.000 0.447 14 L N -2.433 118.750 121.223 -0.068 0.000 1.994 14 L HA -0.456 nan 4.340 nan 0.000 0.208 14 L C 2.359 179.187 176.870 -0.069 0.000 1.071 14 L CA 3.234 58.055 54.840 -0.031 0.000 0.745 14 L CB -0.421 41.684 42.059 0.077 0.000 0.892 14 L HN -0.070 8.124 8.230 -0.060 0.000 0.431 15 V N -1.133 118.684 119.914 -0.163 0.000 2.287 15 V HA -0.496 nan 4.120 nan 0.000 0.248 15 V C 2.628 178.660 176.094 -0.103 0.000 1.053 15 V CA 3.946 66.151 62.300 -0.159 0.000 1.027 15 V CB -1.278 30.367 31.823 -0.296 0.000 0.646 15 V HN -0.175 7.856 8.190 -0.266 0.000 0.447 16 A N 0.669 123.423 122.820 -0.109 0.000 1.883 16 A HA -0.284 nan 4.320 nan 0.000 0.217 16 A C 1.578 179.131 177.584 -0.051 0.000 1.186 16 A CA 3.062 55.055 52.037 -0.074 0.000 0.624 16 A CB -0.450 18.507 19.000 -0.072 0.000 0.822 16 A HN 0.501 8.566 8.150 -0.141 0.000 0.444 17 R N -3.113 117.359 120.500 -0.047 0.000 2.307 17 R HA 0.020 nan 4.340 nan 0.000 0.199 17 R C 0.074 176.359 176.300 -0.026 0.000 1.000 17 R CA -0.740 55.341 56.100 -0.033 0.000 1.023 17 R CB -0.149 30.132 30.300 -0.031 0.000 0.908 17 R HN -0.179 8.057 8.270 -0.056 0.000 0.473 18 G N -2.621 106.162 108.800 -0.028 0.000 2.147 18 G HA2 -0.344 nan 3.960 nan 0.000 0.244 18 G HA3 -0.344 nan 3.960 nan 0.000 0.244 18 G C 0.016 174.913 174.900 -0.005 0.000 1.005 18 G CA 0.668 45.758 45.100 -0.016 0.000 0.713 18 G HN -0.258 7.798 8.290 -0.040 0.211 0.515 19 L N -1.989 119.231 121.223 -0.005 0.000 2.667 19 L HA 0.170 nan 4.340 nan 0.000 0.232 19 L C -0.781 176.111 176.870 0.037 0.000 1.138 19 L CA -0.802 54.040 54.840 0.004 0.000 0.921 19 L CB 0.134 42.182 42.059 -0.018 0.000 1.180 19 L HN -0.210 7.981 8.230 -0.015 0.030 0.487 20 E N -2.406 117.831 120.200 0.061 0.000 2.392 20 E HA -0.054 nan 4.350 nan 0.000 0.259 20 E C -0.036 176.631 176.600 0.113 0.000 1.108 20 E CA -0.136 56.346 56.400 0.136 0.000 0.916 20 E CB 1.023 30.824 29.700 0.169 0.000 0.989 20 E HN -0.577 7.745 8.360 0.035 0.059 0.432 21 T N 4.476 119.115 114.554 0.142 0.000 2.901 21 T HA 0.199 nan 4.350 nan 0.000 0.301 21 T C -1.851 172.886 174.700 0.061 0.000 1.012 21 T CA -0.767 61.381 62.100 0.079 0.000 1.135 21 T CB -0.294 68.611 68.868 0.062 0.000 0.936 21 T HN 0.252 8.618 8.240 0.211 0.000 0.539 22 P HA -0.091 nan 4.420 nan 0.000 0.252 22 P C -1.453 175.851 177.300 0.006 0.000 1.183 22 P CA 0.516 63.622 63.100 0.011 0.000 0.973 22 P CB -0.323 31.369 31.700 -0.015 0.000 0.990 23 L N 2.788 124.029 121.223 0.030 0.000 2.381 23 L HA 0.311 nan 4.340 nan 0.000 0.268 23 L C -0.263 176.620 176.870 0.022 0.000 0.997 23 L CA -0.644 54.211 54.840 0.025 0.000 0.818 23 L CB 2.379 44.471 42.059 0.055 0.000 1.310 23 L HN -0.041 8.219 8.230 0.049 0.000 0.416 24 R N 3.458 123.961 120.500 0.005 0.000 2.474 24 R HA 0.422 nan 4.340 nan 0.000 0.295 24 R C -1.873 174.426 176.300 -0.000 0.000 0.980 24 R CA -2.538 53.560 56.100 -0.002 0.000 0.934 24 R CB 0.309 30.598 30.300 -0.017 0.000 1.101 24 R HN 0.227 8.495 8.270 -0.004 0.000 0.469 25 P HA 0.074 nan 4.420 nan 0.000 0.267 25 P C -1.816 175.471 177.300 -0.022 0.000 1.200 25 P CA -1.257 61.841 63.100 -0.003 0.000 0.772 25 P CB -0.107 31.590 31.700 -0.006 0.000 0.855 26 P HA -0.118 nan 4.420 nan 0.000 0.243 26 P C -0.045 177.219 177.300 -0.061 0.000 1.134 26 P CA 0.333 63.424 63.100 -0.016 0.000 1.109 26 P CB -0.505 31.200 31.700 0.008 0.000 1.140 27 V N 4.494 124.344 119.914 -0.107 0.000 2.311 27 V HA -0.354 nan 4.120 nan 0.000 0.259 27 V C 0.514 176.280 176.094 -0.546 0.000 1.086 27 V CA 2.002 64.134 62.300 -0.280 0.000 1.078 27 V CB -0.416 31.279 31.823 -0.214 0.000 0.668 27 V HN 0.708 8.858 8.190 -0.067 0.000 0.452 28 H N -5.078 114.005 119.070 0.021 0.000 3.046 28 H HA 0.199 nan 4.556 nan 0.000 0.361 28 H C -1.357 173.984 175.328 0.021 0.000 1.235 28 H CA -1.383 54.677 56.048 0.020 0.000 1.146 28 H CB 2.416 32.190 29.762 0.020 0.000 1.859 28 H HN -0.578 7.672 8.280 -0.019 0.018 0.548 29 E N 2.824 123.119 120.200 0.158 0.000 1.800 29 E HA -0.142 nan 4.350 nan 0.000 0.262 29 E C -0.830 175.819 176.600 0.082 0.000 1.219 29 E CA 0.445 56.899 56.400 0.090 0.000 1.051 29 E CB -1.041 28.700 29.700 0.067 0.000 1.074 29 E HN 0.315 8.785 8.360 0.183 0.000 0.433 30 M N 3.561 123.210 119.600 0.081 0.000 2.363 30 M HA 0.061 nan 4.480 nan 0.000 0.343 30 M C -0.414 175.917 176.300 0.052 0.000 1.165 30 M CA -0.620 54.721 55.300 0.069 0.000 1.046 30 M CB 1.609 34.257 32.600 0.080 0.000 1.648 30 M HN -0.232 8.088 8.290 0.081 0.018 0.452 31 D N 3.131 123.556 120.400 0.043 0.000 2.341 31 D HA 0.087 nan 4.640 nan 0.000 0.245 31 D C 0.404 176.729 176.300 0.042 0.000 1.106 31 D CA 0.397 54.418 54.000 0.036 0.000 0.905 31 D CB 0.979 41.795 40.800 0.027 0.000 1.202 31 D HN -0.061 8.333 8.370 0.040 0.000 0.426 32 N N 1.872 120.597 118.700 0.041 0.000 2.289 32 N HA -0.368 nan 4.740 nan 0.000 0.184 32 N C 1.850 177.386 175.510 0.044 0.000 1.016 32 N CA 3.275 56.353 53.050 0.048 0.000 0.872 32 N CB -0.176 38.338 38.487 0.045 0.000 0.973 32 N HN 0.577 8.979 8.380 0.036 0.000 0.433 33 E N -1.843 118.376 120.200 0.032 0.000 2.051 33 E HA -0.305 nan 4.350 nan 0.000 0.192 33 E C 2.197 178.813 176.600 0.027 0.000 0.991 33 E CA 4.029 60.443 56.400 0.024 0.000 0.799 33 E CB -0.420 29.287 29.700 0.013 0.000 0.748 33 E HN 0.638 8.991 8.360 0.029 0.025 0.449 34 T N -2.606 111.966 114.554 0.031 0.000 2.857 34 T HA -0.124 nan 4.350 nan 0.000 0.266 34 T C 2.146 176.874 174.700 0.047 0.000 1.048 34 T CA 3.339 65.458 62.100 0.032 0.000 1.139 34 T CB -0.746 68.139 68.868 0.030 0.000 0.874 34 T HN -0.499 7.667 8.240 0.031 0.092 0.455 35 R N 1.582 122.118 120.500 0.060 0.000 2.081 35 R HA -0.368 nan 4.340 nan 0.000 0.235 35 R C 2.260 178.613 176.300 0.089 0.000 1.131 35 R CA 3.827 59.977 56.100 0.082 0.000 0.960 35 R CB -0.200 30.153 30.300 0.089 0.000 0.856 35 R HN 0.094 8.397 8.270 0.056 0.000 0.436 36 K N -0.476 119.969 120.400 0.075 0.000 2.026 36 K HA -0.351 nan 4.320 nan 0.000 0.208 36 K C 2.463 179.101 176.600 0.063 0.000 1.048 36 K CA 3.566 59.897 56.287 0.073 0.000 0.929 36 K CB -0.198 32.336 32.500 0.056 0.000 0.713 36 K HN 0.318 8.499 8.250 0.065 0.108 0.439 37 S N 0.331 116.058 115.700 0.046 0.000 2.382 37 S HA -0.282 nan 4.470 nan 0.000 0.228 37 S C 2.104 176.713 174.600 0.015 0.000 1.027 37 S CA 3.484 61.705 58.200 0.036 0.000 0.991 37 S CB -0.644 62.567 63.200 0.017 0.000 0.823 37 S HN -0.164 8.170 8.310 0.039 0.000 0.469 38 L N 1.656 122.889 121.223 0.018 0.000 2.046 38 L HA -0.338 nan 4.340 nan 0.000 0.208 38 L C 2.106 178.977 176.870 0.001 0.000 1.077 38 L CA 3.093 57.921 54.840 -0.020 0.000 0.747 38 L CB -0.460 41.624 42.059 0.041 0.000 0.896 38 L HN -0.129 8.123 8.230 0.036 0.000 0.432 39 I N -0.953 119.684 120.570 0.112 0.000 2.179 39 I HA -0.613 nan 4.170 nan 0.000 0.242 39 I C 1.713 177.888 176.117 0.096 0.000 1.088 39 I CA 4.090 65.497 61.300 0.179 0.000 1.357 39 I CB -0.455 37.654 38.000 0.182 0.000 1.051 39 I HN 0.192 8.466 8.210 0.108 0.000 0.409 40 A N -1.312 121.534 122.820 0.043 0.000 1.940 40 A HA -0.292 nan 4.320 nan 0.000 0.219 40 A C 2.217 179.788 177.584 -0.023 0.000 1.176 40 A CA 3.393 55.436 52.037 0.010 0.000 0.631 40 A CB -1.061 17.985 19.000 0.077 0.000 0.814 40 A HN 0.536 8.719 8.150 0.055 0.000 0.446 41 G N -1.607 107.158 108.800 -0.059 0.000 2.446 41 G HA2 -0.373 nan 3.960 nan 0.000 0.217 41 G HA3 -0.373 nan 3.960 nan 0.000 0.217 41 G C 1.342 176.171 174.900 -0.117 0.000 1.168 41 G CA 2.231 47.256 45.100 -0.126 0.000 0.771 41 G HN 0.100 8.271 8.290 -0.052 0.088 0.551 42 H N 2.487 121.569 119.070 0.020 0.000 2.387 42 H HA -0.109 nan 4.556 nan 0.000 0.299 42 H C 2.597 177.931 175.328 0.009 0.000 1.090 42 H CA 3.181 59.242 56.048 0.021 0.000 1.332 42 H CB -0.180 29.607 29.762 0.040 0.000 1.386 42 H HN -0.368 7.799 8.280 -0.189 0.000 0.516 43 M N -1.292 118.371 119.600 0.104 0.000 2.175 43 M HA -0.222 nan 4.480 nan 0.000 0.264 43 M C 2.431 178.730 176.300 -0.003 0.000 1.063 43 M CA 1.927 57.247 55.300 0.033 0.000 1.119 43 M CB -1.533 31.049 32.600 -0.030 0.000 1.377 43 M HN 0.226 8.502 8.290 0.099 0.074 0.415 44 T N 3.198 117.737 114.554 -0.025 0.000 2.684 44 T HA -0.374 nan 4.350 nan 0.000 0.267 44 T C 2.180 176.874 174.700 -0.009 0.000 1.036 44 T CA 5.318 67.393 62.100 -0.040 0.000 1.148 44 T CB -0.760 68.078 68.868 -0.050 0.000 0.863 44 T HN 0.359 8.506 8.240 -0.028 0.077 0.436 45 E N 1.263 121.472 120.200 0.015 0.000 2.038 45 E HA -0.341 nan 4.350 nan 0.000 0.195 45 E C 2.290 178.908 176.600 0.031 0.000 1.000 45 E CA 3.042 59.460 56.400 0.031 0.000 0.803 45 E CB -0.599 29.141 29.700 0.066 0.000 0.750 45 E HN -0.469 7.901 8.360 0.016 0.000 0.448 46 I N 0.038 120.634 120.570 0.043 0.000 2.208 46 I HA -0.562 nan 4.170 nan 0.000 0.245 46 I C 2.367 178.495 176.117 0.019 0.000 1.097 46 I CA 3.776 65.096 61.300 0.034 0.000 1.363 46 I CB -0.183 37.844 38.000 0.045 0.000 1.051 46 I HN 0.090 8.337 8.210 0.062 0.000 0.413 47 M N -1.879 117.726 119.600 0.008 0.000 2.159 47 M HA -0.513 nan 4.480 nan 0.000 0.263 47 M C 2.323 178.622 176.300 -0.002 0.000 1.063 47 M CA 4.147 59.445 55.300 -0.003 0.000 1.110 47 M CB -0.300 32.288 32.600 -0.021 0.000 1.374 47 M HN 0.039 8.332 8.290 0.006 0.000 0.411 48 Q N -0.469 119.330 119.800 -0.001 0.000 2.119 48 Q HA -0.255 nan 4.340 nan 0.000 0.201 48 Q C 3.221 179.224 176.000 0.005 0.000 0.972 48 Q CA 3.018 58.822 55.803 -0.000 0.000 0.847 48 Q CB -0.015 28.724 28.738 0.000 0.000 0.903 48 Q HN -0.055 8.140 8.270 -0.001 0.074 0.433 49 L N -0.757 120.471 121.223 0.010 0.000 2.265 49 L HA -0.258 nan 4.340 nan 0.000 0.215 49 L C 1.203 178.079 176.870 0.010 0.000 1.117 49 L CA 2.701 57.548 54.840 0.011 0.000 0.782 49 L CB -0.111 41.957 42.059 0.015 0.000 0.914 49 L HN 0.233 8.397 8.230 0.012 0.074 0.441 50 L N -4.296 116.932 121.223 0.009 0.000 2.592 50 L HA 0.016 nan 4.340 nan 0.000 0.227 50 L C -0.125 176.749 176.870 0.005 0.000 1.127 50 L CA -0.192 54.653 54.840 0.009 0.000 0.884 50 L CB 0.143 42.208 42.059 0.010 0.000 1.065 50 L HN -0.827 7.248 8.230 0.008 0.161 0.457 51 N N -3.669 115.034 118.700 0.004 0.000 2.776 51 N HA -0.333 nan 4.740 nan 0.000 0.250 51 N C -0.547 174.963 175.510 -0.001 0.000 1.112 51 N CA 1.192 54.243 53.050 0.002 0.000 0.733 51 N CB -1.703 36.786 38.487 0.003 0.000 1.097 51 N HN -0.081 8.094 8.380 0.004 0.207 0.558 52 L N -0.553 120.668 121.223 -0.003 0.000 2.397 52 L HA 0.028 nan 4.340 nan 0.000 0.271 52 L C 0.256 177.121 176.870 -0.009 0.000 1.148 52 L CA -0.013 54.824 54.840 -0.006 0.000 0.825 52 L CB 0.500 42.554 42.059 -0.009 0.000 1.117 52 L HN -0.641 7.561 8.230 -0.002 0.026 0.456 53 D N 3.437 123.832 120.400 -0.008 0.000 2.470 53 D HA 0.008 nan 4.640 nan 0.000 0.226 53 D C 0.756 177.048 176.300 -0.013 0.000 1.196 53 D CA -0.920 53.075 54.000 -0.009 0.000 0.979 53 D CB -0.759 40.038 40.800 -0.006 0.000 1.059 53 D HN 0.266 8.631 8.370 -0.007 0.000 0.515 54 L N 3.987 125.199 121.223 -0.017 0.000 2.549 54 L HA -0.225 nan 4.340 nan 0.000 0.230 54 L C 0.491 177.350 176.870 -0.018 0.000 1.162 54 L CA 1.580 56.405 54.840 -0.025 0.000 0.834 54 L CB -0.694 41.344 42.059 -0.034 0.000 0.947 54 L HN -0.177 8.044 8.230 -0.015 0.000 0.452 55 A N -2.527 120.287 122.820 -0.011 0.000 2.208 55 A HA -0.020 nan 4.320 nan 0.000 0.209 55 A C 0.063 177.644 177.584 -0.004 0.000 1.161 55 A CA -0.226 51.808 52.037 -0.005 0.000 0.782 55 A CB 0.480 19.479 19.000 -0.003 0.000 0.816 55 A HN -0.572 7.729 8.150 -0.010 -0.156 0.477 56 D N 0.021 120.417 120.400 -0.007 0.000 2.425 56 D HA -0.126 nan 4.640 nan 0.000 0.247 56 D C 1.010 177.307 176.300 -0.005 0.000 1.147 56 D CA 0.611 54.608 54.000 -0.006 0.000 0.879 56 D CB 1.630 42.425 40.800 -0.008 0.000 1.179 56 D HN -0.554 7.649 8.370 -0.010 0.161 0.456 57 D N 5.781 126.180 120.400 -0.002 0.000 2.170 57 D HA -0.414 nan 4.640 nan 0.000 0.193 57 D C 1.174 177.474 176.300 -0.000 0.000 1.004 57 D CA 3.411 57.411 54.000 0.001 0.000 0.860 57 D CB -0.331 40.469 40.800 0.001 0.000 0.931 57 D HN 0.550 8.919 8.370 -0.002 0.000 0.448 58 S N -0.666 115.031 115.700 -0.005 0.000 2.329 58 S HA -0.123 nan 4.470 nan 0.000 0.215 58 S C 1.972 176.563 174.600 -0.015 0.000 1.031 58 S CA 2.095 60.291 58.200 -0.008 0.000 0.985 58 S CB 0.337 63.531 63.200 -0.009 0.000 0.917 58 S HN -0.799 7.650 8.310 -0.005 -0.142 0.441 59 L N 1.639 122.850 121.223 -0.020 0.000 2.129 59 L HA -0.404 nan 4.340 nan 0.000 0.212 59 L C 2.341 179.181 176.870 -0.050 0.000 1.087 59 L CA 2.656 57.476 54.840 -0.033 0.000 0.757 59 L CB -0.290 41.752 42.059 -0.028 0.000 0.896 59 L HN -0.726 7.711 8.230 -0.016 -0.217 0.434 60 M N -0.591 118.988 119.600 -0.034 0.000 2.143 60 M HA -0.461 nan 4.480 nan 0.000 0.258 60 M C 1.161 177.419 176.300 -0.070 0.000 1.071 60 M CA 3.418 58.696 55.300 -0.036 0.000 1.088 60 M CB 0.032 32.634 32.600 0.002 0.000 1.360 60 M HN 0.108 8.363 8.290 -0.020 0.023 0.404 61 E N -5.093 115.087 120.200 -0.034 0.000 2.481 61 E HA 0.151 nan 4.350 nan 0.000 0.198 61 E C 1.047 177.585 176.600 -0.103 0.000 1.027 61 E CA 0.201 56.599 56.400 -0.003 0.000 0.900 61 E CB 0.397 30.181 29.700 0.141 0.000 0.993 61 E HN -0.591 7.740 8.360 -0.016 0.019 0.482 62 T N 3.444 117.923 114.554 -0.125 0.000 2.720 62 T HA -0.099 nan 4.350 nan 0.000 0.268 62 T C -0.738 173.861 174.700 -0.167 0.000 1.037 62 T CA 6.830 68.861 62.100 -0.115 0.000 1.144 62 T CB -2.229 66.587 68.868 -0.087 0.000 0.864 62 T HN -0.198 7.815 8.240 -0.110 0.161 0.444 63 P HA -0.195 nan 4.420 nan 0.000 0.215 63 P C 1.690 178.878 177.300 -0.187 0.000 1.153 63 P CA 3.529 66.481 63.100 -0.246 0.000 0.853 63 P CB -0.186 31.325 31.700 -0.315 0.000 0.788 64 H N -2.363 116.676 119.070 -0.051 0.000 2.299 64 H HA -0.251 nan 4.556 nan 0.000 0.302 64 H C 2.696 177.987 175.328 -0.062 0.000 1.078 64 H CA 3.730 59.750 56.048 -0.047 0.000 1.323 64 H CB -0.292 29.450 29.762 -0.034 0.000 1.381 64 H HN -0.774 7.110 8.280 -0.641 0.012 0.498 65 R N -0.557 119.966 120.500 0.039 0.000 2.091 65 R HA -0.407 nan 4.340 nan 0.000 0.238 65 R C 2.587 178.836 176.300 -0.085 0.000 1.136 65 R CA 3.689 59.779 56.100 -0.017 0.000 0.959 65 R CB -0.233 30.050 30.300 -0.028 0.000 0.856 65 R HN -0.047 8.242 8.270 0.031 0.000 0.437 66 I N -0.720 119.759 120.570 -0.153 0.000 2.179 66 I HA -0.489 nan 4.170 nan 0.000 0.242 66 I C 1.442 177.326 176.117 -0.388 0.000 1.088 66 I CA 3.736 64.842 61.300 -0.323 0.000 1.357 66 I CB -0.373 37.403 38.000 -0.374 0.000 1.051 66 I HN 0.335 8.464 8.210 -0.134 0.000 0.409 67 A N -0.576 122.121 122.820 -0.206 0.000 1.883 67 A HA -0.419 nan 4.320 nan 0.000 0.217 67 A C 1.567 179.150 177.584 -0.003 0.000 1.186 67 A CA 3.558 55.548 52.037 -0.079 0.000 0.624 67 A CB -1.091 17.914 19.000 0.008 0.000 0.822 67 A HN 0.035 8.096 8.150 -0.148 0.000 0.444 68 K N -1.164 119.232 120.400 -0.007 0.000 2.026 68 K HA -0.337 nan 4.320 nan 0.000 0.208 68 K C 1.945 178.552 176.600 0.011 0.000 1.048 68 K CA 3.004 59.299 56.287 0.013 0.000 0.929 68 K CB -0.026 32.477 32.500 0.005 0.000 0.713 68 K HN -0.240 8.002 8.250 -0.013 0.000 0.439 69 M N 0.157 119.742 119.600 -0.025 0.000 2.080 69 M HA -0.476 nan 4.480 nan 0.000 0.260 69 M C 2.358 178.686 176.300 0.047 0.000 1.068 69 M CA 3.781 59.068 55.300 -0.023 0.000 1.109 69 M CB 0.030 32.595 32.600 -0.058 0.000 1.342 69 M HN -0.104 8.151 8.290 -0.059 0.000 0.405 70 Y N -2.809 117.447 120.300 -0.073 0.000 2.070 70 Y HA -0.393 nan 4.550 nan 0.000 0.280 70 Y C 2.853 178.802 175.900 0.082 0.000 1.148 70 Y CA 1.580 59.673 58.100 -0.012 0.000 1.125 70 Y CB -1.114 37.489 38.460 0.237 0.000 0.975 70 Y HN -0.051 8.278 8.280 0.082 0.000 0.492 71 V N -0.945 119.126 119.914 0.261 0.000 2.270 71 V HA -0.391 nan 4.120 nan 0.000 0.245 71 V C 1.620 177.768 176.094 0.090 0.000 1.043 71 V CA 3.373 65.773 62.300 0.167 0.000 1.014 71 V CB -0.672 31.231 31.823 0.132 0.000 0.645 71 V HN -0.250 8.089 8.190 0.248 0.000 0.447 72 D N -3.225 117.208 120.400 0.055 0.000 2.216 72 D HA 0.063 nan 4.640 nan 0.000 0.208 72 D C 0.862 177.157 176.300 -0.009 0.000 0.960 72 D CA 2.043 56.055 54.000 0.021 0.000 0.861 72 D CB 0.542 41.349 40.800 0.012 0.000 0.985 72 D HN 0.129 8.427 8.370 0.059 0.107 0.493 73 E N -0.651 119.530 120.200 -0.031 0.000 2.611 73 E HA 0.079 nan 4.350 nan 0.000 0.284 73 E C 2.253 178.766 176.600 -0.146 0.000 0.800 73 E CA 0.705 57.059 56.400 -0.077 0.000 1.264 73 E CB 0.915 30.567 29.700 -0.080 0.000 1.735 73 E HN -0.599 7.659 8.360 -0.015 0.093 0.526 74 I N -2.935 117.481 120.570 -0.257 0.000 2.479 74 I HA -0.351 nan 4.170 nan 0.000 0.258 74 I C 0.250 176.053 176.117 -0.523 0.000 1.165 74 I CA 2.876 63.904 61.300 -0.452 0.000 1.422 74 I CB 0.093 37.701 38.000 -0.654 0.000 1.087 74 I HN -0.451 7.622 8.210 -0.228 0.000 0.441 75 F N -3.920 115.947 119.950 -0.137 0.000 2.698 75 F HA 0.411 nan 4.527 nan 0.000 0.304 75 F C 0.675 176.368 175.800 -0.177 0.000 1.108 75 F CA -2.965 54.917 58.000 -0.196 0.000 1.263 75 F CB -0.281 38.589 39.000 -0.217 0.000 1.013 75 F HN -0.618 7.525 8.300 -0.209 0.032 0.532 76 S N 2.578 118.259 115.700 -0.031 0.000 2.469 76 S HA -0.212 nan 4.470 nan 0.000 0.238 76 S C 2.596 177.091 174.600 -0.175 0.000 0.998 76 S CA 3.364 61.532 58.200 -0.054 0.000 0.957 76 S CB -0.712 62.466 63.200 -0.036 0.000 0.764 76 S HN 0.257 8.472 8.310 -0.072 0.052 0.514 77 G N 1.531 110.108 108.800 -0.372 0.000 2.509 77 G HA2 -0.169 nan 3.960 nan 0.000 0.218 77 G HA3 -0.169 nan 3.960 nan 0.000 0.218 77 G C 0.178 174.548 174.900 -0.883 0.000 1.124 77 G CA 1.436 45.939 45.100 -0.996 0.000 0.776 77 G HN 0.233 8.315 8.290 -0.272 0.045 0.547 78 L N -2.618 118.374 121.223 -0.385 0.000 2.465 78 L HA -0.185 nan 4.340 nan 0.000 0.224 78 L C -0.198 176.579 176.870 -0.155 0.000 1.145 78 L CA 0.799 55.494 54.840 -0.242 0.000 0.834 78 L CB -0.070 41.917 42.059 -0.119 0.000 0.944 78 L HN -0.675 7.364 8.230 -0.245 0.044 0.451 79 D N -1.435 118.900 120.400 -0.108 0.000 2.392 79 D HA 0.157 nan 4.640 nan 0.000 0.228 79 D C -0.180 176.189 176.300 0.116 0.000 1.074 79 D CA -1.760 52.257 54.000 0.028 0.000 0.838 79 D CB 0.826 41.656 40.800 0.050 0.000 1.067 79 D HN -0.671 7.462 8.370 -0.139 0.154 0.511 80 Y N 5.351 125.754 120.300 0.172 0.000 2.639 80 Y HA -0.316 nan 4.550 nan 0.000 0.297 80 Y C 0.943 176.900 175.900 0.095 0.000 1.151 80 Y CA 2.131 60.337 58.100 0.177 0.000 1.335 80 Y CB -0.506 37.950 38.460 -0.007 0.000 0.994 80 Y HN 0.578 9.048 8.280 0.318 0.000 0.548 81 A N -0.211 122.720 122.820 0.185 0.000 2.119 81 A HA -0.165 nan 4.320 nan 0.000 0.217 81 A C 0.749 178.394 177.584 0.102 0.000 1.153 81 A CA 2.127 54.234 52.037 0.116 0.000 0.692 81 A CB -0.839 18.210 19.000 0.082 0.000 0.799 81 A HN -0.113 8.380 8.150 0.171 -0.241 0.458 82 N N -2.721 116.062 118.700 0.139 0.000 2.268 82 N HA 0.094 nan 4.740 nan 0.000 0.204 82 N C -0.809 174.700 175.510 -0.003 0.000 1.124 82 N CA -0.563 52.556 53.050 0.115 0.000 0.838 82 N CB 1.116 39.711 38.487 0.180 0.000 0.994 82 N HN -0.309 8.027 8.380 0.196 0.161 0.489 83 F N 3.085 122.837 119.950 -0.331 0.000 2.518 83 F HA 0.055 nan 4.527 nan 0.000 0.359 83 F C -1.214 174.355 175.800 -0.385 0.000 1.118 83 F CA -1.951 55.588 58.000 -0.770 0.000 1.287 83 F CB 0.853 39.511 39.000 -0.570 0.000 1.132 83 F HN -0.652 7.526 8.300 0.098 0.181 0.587 84 P HA 0.063 nan 4.420 nan 0.000 0.272 84 P C -2.274 174.885 177.300 -0.235 0.000 1.230 84 P CA -0.525 62.296 63.100 -0.464 0.000 0.788 84 P CB 1.041 32.429 31.700 -0.521 0.000 0.949 85 K N -0.270 120.061 120.400 -0.115 0.000 2.312 85 K HA 0.031 nan 4.320 nan 0.000 0.287 85 K C -0.628 175.948 176.600 -0.040 0.000 1.062 85 K CA -0.255 56.012 56.287 -0.032 0.000 0.934 85 K CB 0.507 32.993 32.500 -0.024 0.000 1.027 85 K HN 0.161 8.338 8.250 -0.121 0.000 0.478 86 I N 2.997 123.572 120.570 0.009 0.000 2.392 86 I HA 0.080 nan 4.170 nan 0.000 0.295 86 I C -0.877 175.246 176.117 0.010 0.000 0.985 86 I CA -0.845 60.459 61.300 0.007 0.000 1.221 86 I CB 1.840 39.877 38.000 0.061 0.000 1.366 86 I HN 0.250 8.489 8.210 0.048 0.000 0.467 87 T N 4.790 119.345 114.554 0.002 0.000 2.881 87 T HA 0.353 nan 4.350 nan 0.000 0.290 87 T C -1.761 172.946 174.700 0.012 0.000 1.000 87 T CA -1.142 60.962 62.100 0.008 0.000 0.978 87 T CB 1.698 70.569 68.868 0.005 0.000 0.997 87 T HN 0.120 8.355 8.240 -0.008 0.000 0.443 88 L N 3.093 124.327 121.223 0.018 0.000 2.362 88 L HA 0.953 nan 4.340 nan 0.000 0.271 88 L C -0.633 176.255 176.870 0.030 0.000 1.002 88 L CA -1.327 53.529 54.840 0.026 0.000 0.818 88 L CB 2.713 44.787 42.059 0.025 0.000 1.298 88 L HN 0.151 8.392 8.230 0.018 0.000 0.420 89 I N -1.857 118.737 120.570 0.040 0.000 2.493 89 I HA 0.448 nan 4.170 nan 0.000 0.298 89 I C -1.056 175.085 176.117 0.041 0.000 0.998 89 I CA -1.885 59.437 61.300 0.036 0.000 1.137 89 I CB 3.175 41.196 38.000 0.036 0.000 1.310 89 I HN 0.863 9.103 8.210 0.050 0.000 0.445 90 E N 4.315 124.535 120.200 0.033 0.000 2.415 90 E HA -0.238 nan 4.350 nan 0.000 0.263 90 E C -0.252 176.369 176.600 0.036 0.000 0.995 90 E CA 0.338 56.758 56.400 0.032 0.000 0.915 90 E CB 0.635 30.350 29.700 0.024 0.000 0.951 90 E HN 0.433 8.810 8.360 0.028 0.000 0.449 91 N N 8.288 127.013 118.700 0.041 0.000 3.027 91 N HA -0.072 nan 4.740 nan 0.000 0.309 91 N C 0.482 176.008 175.510 0.026 0.000 1.222 91 N CA -0.749 52.324 53.050 0.039 0.000 1.187 91 N CB -1.089 37.427 38.487 0.047 0.000 1.458 91 N HN 0.218 8.624 8.380 0.043 0.000 0.535 92 K N 3.276 123.690 120.400 0.023 0.000 2.228 92 K HA -0.180 nan 4.320 nan 0.000 0.202 92 K C 0.716 177.324 176.600 0.014 0.000 1.051 92 K CA 2.719 59.016 56.287 0.017 0.000 0.960 92 K CB -0.025 32.484 32.500 0.015 0.000 0.743 92 K HN 0.216 8.421 8.250 0.025 0.060 0.458 93 M N -3.640 115.969 119.600 0.014 0.000 2.632 93 M HA -0.121 nan 4.480 nan 0.000 0.256 93 M C -0.626 175.678 176.300 0.006 0.000 1.080 93 M CA 0.079 55.385 55.300 0.010 0.000 1.084 93 M CB -0.389 32.217 32.600 0.010 0.000 1.439 93 M HN -0.547 7.726 8.290 0.018 0.028 0.509 94 K N -4.066 116.339 120.400 0.008 0.000 3.244 94 K HA -0.396 nan 4.320 nan 0.000 0.270 94 K C -0.591 176.007 176.600 -0.002 0.000 1.016 94 K CA -0.036 56.254 56.287 0.005 0.000 0.754 94 K CB -2.695 29.807 32.500 0.003 0.000 1.326 94 K HN -0.544 7.532 8.250 0.013 0.182 0.465 95 V N -0.244 119.668 119.914 -0.004 0.000 2.470 95 V HA -0.104 nan 4.120 nan 0.000 0.276 95 V C -0.153 175.926 176.094 -0.026 0.000 1.040 95 V CA 1.285 63.573 62.300 -0.020 0.000 1.008 95 V CB 0.016 31.820 31.823 -0.032 0.000 0.990 95 V HN -0.289 8.224 8.190 0.003 -0.321 0.477 96 D N 3.719 124.101 120.400 -0.030 0.000 2.540 96 D HA 0.045 nan 4.640 nan 0.000 0.229 96 D C -0.508 175.765 176.300 -0.045 0.000 1.250 96 D CA -0.204 53.777 54.000 -0.033 0.000 0.817 96 D CB 0.774 41.560 40.800 -0.024 0.000 1.060 96 D HN 0.270 8.623 8.370 -0.028 0.000 0.508 97 E N -0.026 120.143 120.200 -0.051 0.000 2.263 97 E HA 0.169 nan 4.350 nan 0.000 0.264 97 E C -1.087 175.473 176.600 -0.067 0.000 0.923 97 E CA -1.425 54.946 56.400 -0.048 0.000 0.802 97 E CB 2.037 31.720 29.700 -0.029 0.000 1.228 97 E HN -0.394 7.874 8.360 -0.054 0.059 0.417 98 M N -1.591 117.992 119.600 -0.029 0.000 2.243 98 M HA 0.226 nan 4.480 nan 0.000 0.341 98 M C -0.464 175.803 176.300 -0.055 0.000 1.130 98 M CA 0.473 55.769 55.300 -0.008 0.000 1.162 98 M CB 0.818 33.548 32.600 0.216 0.000 1.497 98 M HN -0.008 8.277 8.290 -0.009 0.000 0.456 99 V N 3.957 123.757 119.914 -0.191 0.000 2.398 99 V HA 0.302 nan 4.120 nan 0.000 0.286 99 V C -0.987 175.108 176.094 0.001 0.000 1.026 99 V CA -0.554 61.657 62.300 -0.148 0.000 0.868 99 V CB 0.806 32.438 31.823 -0.317 0.000 0.982 99 V HN 0.723 8.704 8.190 -0.348 0.000 0.443 100 T N 8.158 122.749 114.554 0.062 0.000 2.809 100 T HA 0.470 nan 4.350 nan 0.000 0.284 100 T C -0.969 173.778 174.700 0.078 0.000 0.992 100 T CA -0.732 61.435 62.100 0.112 0.000 0.957 100 T CB 0.936 69.877 68.868 0.122 0.000 0.942 100 T HN 0.201 8.464 8.240 0.039 0.000 0.439 101 V N 8.496 128.468 119.914 0.097 0.000 2.328 101 V HA 0.383 nan 4.120 nan 0.000 0.278 101 V C -1.538 174.581 176.094 0.042 0.000 1.021 101 V CA -1.053 61.283 62.300 0.061 0.000 0.838 101 V CB 0.875 32.744 31.823 0.076 0.000 0.999 101 V HN 1.101 9.370 8.190 0.131 0.000 0.447 102 R N 4.824 125.318 120.500 -0.010 0.000 2.787 102 R HA 0.472 nan 4.340 nan 0.000 0.271 102 R C -0.451 175.832 176.300 -0.028 0.000 0.993 102 R CA -1.322 54.756 56.100 -0.038 0.000 0.993 102 R CB 1.798 32.004 30.300 -0.156 0.000 1.155 102 R HN 0.280 8.534 8.270 -0.027 0.000 0.486 103 D N -2.510 117.885 120.400 -0.009 0.000 2.723 103 D HA -0.366 nan 4.640 nan 0.000 0.236 103 D C -0.297 176.008 176.300 0.008 0.000 1.138 103 D CA 1.465 55.467 54.000 0.004 0.000 0.676 103 D CB -1.569 39.233 40.800 0.005 0.000 1.069 103 D HN 0.144 8.514 8.370 -0.001 0.000 0.430 104 I N -0.900 119.679 120.570 0.015 0.000 2.598 104 I HA -0.141 nan 4.170 nan 0.000 0.284 104 I C 0.350 176.475 176.117 0.014 0.000 1.140 104 I CA 0.614 61.925 61.300 0.017 0.000 1.420 104 I CB 0.367 38.383 38.000 0.027 0.000 1.387 104 I HN 0.007 8.229 8.210 0.021 0.000 0.553 105 T N 9.241 123.800 114.554 0.008 0.000 2.928 105 T HA 0.067 nan 4.350 nan 0.000 0.305 105 T C -0.809 173.894 174.700 0.005 0.000 1.035 105 T CA 1.171 63.273 62.100 0.004 0.000 1.145 105 T CB -0.109 68.758 68.868 -0.001 0.000 0.963 105 T HN 0.287 8.531 8.240 0.007 0.000 0.545 106 L N 7.747 128.972 121.223 0.002 0.000 2.482 106 L HA 0.497 nan 4.340 nan 0.000 0.269 106 L C -2.452 174.412 176.870 -0.011 0.000 0.967 106 L CA -0.110 54.731 54.840 0.002 0.000 0.851 106 L CB 3.805 45.872 42.059 0.012 0.000 1.242 106 L HN 0.398 8.629 8.230 0.001 0.000 0.404 107 T N 1.645 116.186 114.554 -0.022 0.000 2.840 107 T HA 0.615 nan 4.350 nan 0.000 0.287 107 T C -1.372 173.300 174.700 -0.047 0.000 0.991 107 T CA -1.896 60.182 62.100 -0.036 0.000 0.964 107 T CB 1.358 70.197 68.868 -0.048 0.000 0.954 107 T HN 0.043 8.269 8.240 -0.023 0.000 0.438 108 S N 3.643 119.315 115.700 -0.046 0.000 2.811 108 S HA 0.648 nan 4.470 nan 0.000 0.311 108 S C -1.898 172.679 174.600 -0.038 0.000 1.152 108 S CA -1.910 56.266 58.200 -0.041 0.000 0.864 108 S CB 2.803 65.995 63.200 -0.014 0.000 1.226 108 S HN 0.690 8.974 8.310 -0.043 0.000 0.541 109 T N 3.145 117.695 114.554 -0.007 0.000 2.848 109 T HA 0.562 nan 4.350 nan 0.000 0.285 109 T C -1.319 173.436 174.700 0.092 0.000 0.995 109 T CA -0.570 61.545 62.100 0.025 0.000 0.970 109 T CB 2.096 70.960 68.868 -0.007 0.000 0.976 109 T HN -0.151 8.095 8.240 0.010 0.000 0.441 110 S N 5.306 121.110 115.700 0.174 0.000 2.531 110 S HA 0.268 nan 4.470 nan 0.000 0.279 110 S C 1.384 176.162 174.600 0.297 0.000 1.305 110 S CA -0.253 58.109 58.200 0.271 0.000 1.058 110 S CB 1.011 64.433 63.200 0.371 0.000 0.899 110 S HN 0.778 9.092 8.310 0.182 0.106 0.493 111 E N 6.489 126.838 120.200 0.249 0.000 2.347 111 E HA -0.246 nan 4.350 nan 0.000 0.196 111 E C 0.719 177.406 176.600 0.145 0.000 1.008 111 E CA 2.129 58.650 56.400 0.201 0.000 0.852 111 E CB -0.238 29.474 29.700 0.020 0.000 0.783 111 E HN 0.617 9.025 8.360 0.246 0.099 0.505 112 H N -2.304 116.821 119.070 0.092 0.000 2.436 112 H HA -0.074 nan 4.556 nan 0.000 0.294 112 H C 0.808 175.942 175.328 -0.323 0.000 1.048 112 H CA 2.481 58.444 56.048 -0.142 0.000 1.353 112 H CB 0.669 30.308 29.762 -0.204 0.000 1.414 112 H HN 0.104 8.582 8.280 0.428 0.059 0.536 113 H N -4.083 115.165 119.070 0.295 0.000 3.398 113 H HA 0.098 nan 4.556 nan 0.000 0.260 113 H C -0.415 175.112 175.328 0.331 0.000 1.189 113 H CA -0.865 55.313 56.048 0.216 0.000 1.145 113 H CB 2.555 32.428 29.762 0.184 0.000 1.599 113 H HN -0.836 7.692 8.280 0.413 0.000 0.615 114 F N -1.046 119.020 119.950 0.194 0.000 3.039 114 F HA -0.385 nan 4.527 nan 0.000 0.287 114 F C -1.270 174.640 175.800 0.182 0.000 0.956 114 F CA 1.205 59.310 58.000 0.175 0.000 0.971 114 F CB -3.065 36.021 39.000 0.144 0.000 0.943 114 F HN -0.201 8.505 8.300 0.675 0.000 0.766 115 V N -0.407 119.704 119.914 0.328 0.000 2.769 115 V HA 0.199 nan 4.120 nan 0.000 0.312 115 V C 0.001 176.195 176.094 0.168 0.000 1.061 115 V CA -1.464 60.972 62.300 0.228 0.000 0.931 115 V CB 3.739 35.706 31.823 0.239 0.000 1.010 115 V HN -0.735 7.668 8.190 0.356 0.000 0.433 116 T N 7.716 122.323 114.554 0.090 0.000 2.923 116 T HA -0.072 nan 4.350 nan 0.000 0.304 116 T C -0.782 174.004 174.700 0.143 0.000 1.044 116 T CA 2.380 64.501 62.100 0.037 0.000 1.141 116 T CB -0.341 68.436 68.868 -0.152 0.000 1.023 116 T HN 0.455 8.727 8.240 0.053 0.000 0.533 117 I N 6.142 126.740 120.570 0.046 0.000 2.439 117 I HA 0.389 nan 4.170 nan 0.000 0.285 117 I C -2.542 173.567 176.117 -0.014 0.000 1.021 117 I CA -0.681 60.585 61.300 -0.057 0.000 1.091 117 I CB 2.718 40.600 38.000 -0.197 0.000 1.242 117 I HN 0.619 8.830 8.210 0.002 0.000 0.439 118 D N 7.942 128.372 120.400 0.050 0.000 2.408 118 D HA 0.772 nan 4.640 nan 0.000 0.243 118 D C -1.652 174.656 176.300 0.012 0.000 1.075 118 D CA -1.778 52.255 54.000 0.054 0.000 0.832 118 D CB 2.901 43.794 40.800 0.156 0.000 1.162 118 D HN 0.367 8.781 8.370 0.075 0.000 0.515 119 G N 3.174 111.971 108.800 -0.005 0.000 2.682 119 G HA2 0.671 nan 3.960 nan 0.000 0.303 119 G HA3 0.671 nan 3.960 nan 0.000 0.303 119 G C -3.072 171.828 174.900 -0.001 0.000 1.341 119 G CA 0.198 45.293 45.100 -0.008 0.000 0.784 119 G HN 0.774 9.060 8.290 -0.006 0.000 0.497 120 K N -1.914 118.487 120.400 0.002 0.000 2.468 120 K HA 0.738 nan 4.320 nan 0.000 0.252 120 K C -2.049 174.563 176.600 0.020 0.000 0.932 120 K CA -1.301 54.992 56.287 0.009 0.000 0.794 120 K CB 4.737 37.239 32.500 0.004 0.000 1.241 120 K HN 0.590 8.840 8.250 0.000 0.000 0.428 121 A N 3.144 125.982 122.820 0.030 0.000 2.320 121 A HA 0.866 nan 4.320 nan 0.000 0.334 121 A C -1.739 175.877 177.584 0.055 0.000 1.147 121 A CA -2.010 50.055 52.037 0.047 0.000 0.820 121 A CB 2.698 21.729 19.000 0.051 0.000 1.218 121 A HN 0.649 8.814 8.150 0.026 0.000 0.482 122 T N 3.370 117.975 114.554 0.085 0.000 2.847 122 T HA 0.603 nan 4.350 nan 0.000 0.291 122 T C -1.694 173.123 174.700 0.195 0.000 0.998 122 T CA -0.068 62.099 62.100 0.111 0.000 0.967 122 T CB 1.190 70.101 68.868 0.073 0.000 0.954 122 T HN 0.434 8.733 8.240 0.099 0.000 0.441 123 V N 6.719 126.725 119.914 0.153 0.000 2.628 123 V HA 0.969 nan 4.120 nan 0.000 0.306 123 V C -2.329 173.847 176.094 0.137 0.000 1.045 123 V CA -1.869 60.493 62.300 0.104 0.000 0.905 123 V CB 3.278 35.136 31.823 0.059 0.000 0.997 123 V HN 0.794 9.058 8.190 0.124 0.000 0.436 124 A N 4.780 127.600 122.820 0.001 0.000 2.549 124 A HA 1.074 nan 4.320 nan 0.000 0.297 124 A C -3.049 174.516 177.584 -0.030 0.000 1.061 124 A CA -0.926 51.136 52.037 0.041 0.000 0.690 124 A CB 3.455 22.516 19.000 0.101 0.000 1.287 124 A HN 0.471 8.498 8.150 -0.206 0.000 0.402 125 Y N -2.746 117.572 120.300 0.029 0.000 2.609 125 Y HA 0.837 nan 4.550 nan 0.000 0.336 125 Y C -3.033 173.011 175.900 0.239 0.000 1.129 125 Y CA -2.359 55.825 58.100 0.141 0.000 1.040 125 Y CB 2.837 41.328 38.460 0.051 0.000 1.310 125 Y HN 0.615 8.963 8.280 0.113 0.000 0.460 126 I N 2.018 122.713 120.570 0.208 0.000 2.328 126 I HA 0.262 nan 4.170 nan 0.000 0.287 126 I C -2.169 173.974 176.117 0.043 0.000 1.012 126 I CA -3.005 58.295 61.300 -0.001 0.000 1.195 126 I CB 0.220 38.222 38.000 0.004 0.000 1.350 126 I HN -0.378 8.091 8.210 0.433 0.000 0.464 127 P HA -0.110 nan 4.420 nan 0.000 0.264 127 P C -2.103 175.251 177.300 0.090 0.000 1.183 127 P CA 0.018 63.175 63.100 0.095 0.000 0.763 127 P CB 0.454 32.158 31.700 0.008 0.000 0.807 128 K N 3.512 123.985 120.400 0.122 0.000 3.533 128 K HA 0.105 nan 4.320 nan 0.000 0.215 128 K C 0.029 176.666 176.600 0.062 0.000 1.143 128 K CA 0.050 56.382 56.287 0.074 0.000 1.479 128 K CB 1.163 33.707 32.500 0.073 0.000 2.075 128 K HN 0.220 8.574 8.250 0.173 0.000 0.476 129 D N -2.868 117.568 120.400 0.060 0.000 2.249 129 D HA 0.213 nan 4.640 nan 0.000 0.205 129 D C -0.425 175.909 176.300 0.056 0.000 0.962 129 D CA 1.866 55.894 54.000 0.047 0.000 0.860 129 D CB 1.646 42.468 40.800 0.036 0.000 0.955 129 D HN 0.239 8.647 8.370 0.063 0.000 0.505 130 S N -3.921 111.826 115.700 0.077 0.000 2.595 130 S HA 0.596 nan 4.470 nan 0.000 0.281 130 S C -1.453 173.231 174.600 0.140 0.000 1.117 130 S CA -1.156 57.093 58.200 0.083 0.000 0.873 130 S CB 3.247 66.482 63.200 0.059 0.000 1.108 130 S HN -0.583 7.781 8.310 0.090 0.000 0.477 131 V N 0.880 120.875 119.914 0.135 0.000 2.384 131 V HA 0.464 nan 4.120 nan 0.000 0.287 131 V C -1.121 175.061 176.094 0.146 0.000 1.020 131 V CA -1.167 61.254 62.300 0.202 0.000 0.850 131 V CB 1.407 33.313 31.823 0.139 0.000 0.987 131 V HN 0.691 8.939 8.190 0.095 0.000 0.436 132 I N 7.523 128.180 120.570 0.146 0.000 2.581 132 I HA 0.327 nan 4.170 nan 0.000 0.288 132 I C -0.229 175.926 176.117 0.064 0.000 1.047 132 I CA -1.012 60.308 61.300 0.033 0.000 1.374 132 I CB 2.487 40.421 38.000 -0.110 0.000 1.423 132 I HN -0.102 8.275 8.210 0.279 0.000 0.549 133 G N 5.603 114.422 108.800 0.031 0.000 2.343 133 G HA2 -0.025 nan 3.960 nan 0.000 0.254 133 G HA3 -0.025 nan 3.960 nan 0.000 0.254 133 G C 0.808 175.726 174.900 0.030 0.000 1.277 133 G CA -0.302 44.816 45.100 0.031 0.000 0.909 133 G HN -0.084 8.215 8.290 0.015 0.000 0.502 134 L N 3.581 124.833 121.223 0.048 0.000 2.030 134 L HA -0.598 nan 4.340 nan 0.000 0.222 134 L C 1.880 178.764 176.870 0.022 0.000 1.082 134 L CA 3.212 58.082 54.840 0.049 0.000 0.785 134 L CB -0.465 41.621 42.059 0.046 0.000 0.895 134 L HN 0.428 8.691 8.230 0.054 0.000 0.439 135 S N -2.375 113.329 115.700 0.007 0.000 2.419 135 S HA -0.296 nan 4.470 nan 0.000 0.233 135 S C 1.899 176.483 174.600 -0.026 0.000 1.016 135 S CA 2.942 61.137 58.200 -0.008 0.000 0.974 135 S CB -0.859 62.332 63.200 -0.014 0.000 0.786 135 S HN -0.046 8.269 8.310 0.008 0.000 0.492 136 K N 1.681 122.062 120.400 -0.033 0.000 2.152 136 K HA -0.228 nan 4.320 nan 0.000 0.206 136 K C 2.411 178.975 176.600 -0.060 0.000 1.048 136 K CA 2.105 58.354 56.287 -0.063 0.000 0.933 136 K CB -0.944 31.520 32.500 -0.059 0.000 0.721 136 K HN -0.277 7.839 8.250 -0.020 0.122 0.447 137 I N -0.245 120.306 120.570 -0.030 0.000 2.202 137 I HA -0.540 nan 4.170 nan 0.000 0.242 137 I C 1.421 177.538 176.117 0.001 0.000 1.091 137 I CA 3.826 65.117 61.300 -0.014 0.000 1.368 137 I CB -0.524 37.481 38.000 0.009 0.000 1.058 137 I HN -0.411 7.766 8.210 -0.017 0.023 0.410 138 N N -0.183 118.516 118.700 -0.002 0.000 2.084 138 N HA -0.357 nan 4.740 nan 0.000 0.190 138 N C 2.339 177.842 175.510 -0.013 0.000 1.030 138 N CA 3.815 56.865 53.050 0.001 0.000 0.849 138 N CB -0.197 38.288 38.487 -0.004 0.000 1.012 138 N HN -0.770 7.537 8.380 -0.003 0.072 0.423 139 R N -0.350 120.122 120.500 -0.047 0.000 2.091 139 R HA -0.312 nan 4.340 nan 0.000 0.238 139 R C 2.552 178.790 176.300 -0.104 0.000 1.136 139 R CA 3.413 59.460 56.100 -0.088 0.000 0.959 139 R CB -0.185 30.031 30.300 -0.140 0.000 0.856 139 R HN 0.174 8.414 8.270 -0.049 0.000 0.437 140 I N -0.284 120.224 120.570 -0.102 0.000 2.179 140 I HA -0.471 nan 4.170 nan 0.000 0.242 140 I C 1.757 177.994 176.117 0.200 0.000 1.088 140 I CA 4.224 65.505 61.300 -0.032 0.000 1.357 140 I CB -0.241 37.789 38.000 0.050 0.000 1.051 140 I HN 0.074 8.122 8.210 -0.095 0.105 0.409 141 V N 0.124 120.128 119.914 0.150 0.000 2.255 141 V HA -0.592 nan 4.120 nan 0.000 0.247 141 V C 1.926 178.105 176.094 0.142 0.000 1.051 141 V CA 4.721 67.123 62.300 0.170 0.000 1.018 141 V CB -0.935 30.942 31.823 0.091 0.000 0.641 141 V HN -0.128 8.113 8.190 0.084 0.000 0.445 142 Q N -0.450 119.391 119.800 0.068 0.000 2.135 142 Q HA -0.400 nan 4.340 nan 0.000 0.204 142 Q C 2.065 178.074 176.000 0.015 0.000 0.981 142 Q CA 3.221 59.040 55.803 0.026 0.000 0.856 142 Q CB -0.028 28.708 28.738 -0.003 0.000 0.902 142 Q HN -0.254 8.044 8.270 0.047 0.000 0.425 143 F N 1.510 121.360 119.950 -0.167 0.000 2.026 143 F HA -0.420 nan 4.527 nan 0.000 0.296 143 F C 2.110 177.731 175.800 -0.299 0.000 1.133 143 F CA 3.606 61.414 58.000 -0.320 0.000 1.188 143 F CB -0.016 38.640 39.000 -0.572 0.000 0.968 143 F HN -0.208 8.067 8.300 0.102 0.086 0.476 144 F N -2.707 117.228 119.950 -0.025 0.000 2.269 144 F HA -0.367 nan 4.527 nan 0.000 0.301 144 F C 0.900 176.624 175.800 -0.127 0.000 1.082 144 F CA 2.870 60.793 58.000 -0.129 0.000 1.360 144 F CB -0.645 38.398 39.000 0.072 0.000 1.041 144 F HN -0.413 7.983 8.300 0.161 0.000 0.512 145 A N -3.154 119.705 122.820 0.064 0.000 1.969 145 A HA -0.163 nan 4.320 nan 0.000 0.218 145 A C 0.918 178.472 177.584 -0.051 0.000 1.169 145 A CA 1.728 53.777 52.037 0.019 0.000 0.635 145 A CB 0.095 19.104 19.000 0.016 0.000 0.810 145 A HN -0.153 7.940 8.150 0.091 0.112 0.445 146 Q N -2.204 117.519 119.800 -0.129 0.000 3.223 146 Q HA -0.027 nan 4.340 nan 0.000 0.299 146 Q C -1.357 174.577 176.000 -0.111 0.000 1.385 146 Q CA -0.858 54.854 55.803 -0.152 0.000 0.942 146 Q CB -2.148 26.474 28.738 -0.193 0.000 1.748 146 Q HN -0.388 7.668 8.270 -0.162 0.117 0.523 147 R N -0.963 119.537 120.500 -0.001 0.000 2.692 147 R HA 0.294 nan 4.340 nan 0.000 0.269 147 R C -3.175 173.157 176.300 0.054 0.000 1.030 147 R CA -2.606 53.520 56.100 0.044 0.000 0.882 147 R CB 2.461 32.712 30.300 -0.082 0.000 1.250 147 R HN -0.175 8.028 8.270 -0.001 0.066 0.465 148 P HA -0.016 nan 4.420 nan 0.000 0.275 148 P C -1.770 175.502 177.300 -0.046 0.000 1.276 148 P CA 0.007 62.989 63.100 -0.196 0.000 0.782 148 P CB 0.259 31.680 31.700 -0.465 0.000 0.851 149 Q N 4.560 124.382 119.800 0.037 0.000 2.385 149 Q HA 0.411 nan 4.340 nan 0.000 0.262 149 Q C -1.478 174.607 176.000 0.142 0.000 1.050 149 Q CA -1.844 54.004 55.803 0.075 0.000 0.903 149 Q CB 4.274 33.057 28.738 0.075 0.000 1.325 149 Q HN 0.893 9.196 8.270 0.054 0.000 0.485 150 V N 0.839 120.838 119.914 0.142 0.000 2.524 150 V HA 0.201 nan 4.120 nan 0.000 0.297 150 V C 0.273 176.452 176.094 0.143 0.000 1.035 150 V CA -0.898 61.511 62.300 0.182 0.000 0.867 150 V CB 2.351 34.274 31.823 0.166 0.000 1.004 150 V HN 0.175 8.428 8.190 0.106 0.000 0.426 151 Q N 7.664 127.573 119.800 0.181 0.000 2.133 151 Q HA -0.422 nan 4.340 nan 0.000 0.208 151 Q C 1.321 177.377 176.000 0.093 0.000 0.991 151 Q CA 3.874 59.765 55.803 0.146 0.000 0.867 151 Q CB 0.135 29.001 28.738 0.214 0.000 0.911 151 Q HN 0.664 9.086 8.270 0.255 0.000 0.417 152 E N -2.477 117.773 120.200 0.082 0.000 2.118 152 E HA -0.316 nan 4.350 nan 0.000 0.195 152 E C 2.508 179.132 176.600 0.039 0.000 0.992 152 E CA 3.430 59.862 56.400 0.054 0.000 0.804 152 E CB -0.824 28.903 29.700 0.046 0.000 0.741 152 E HN 0.486 8.890 8.360 0.094 0.012 0.458 153 R N -0.799 119.728 120.500 0.045 0.000 2.080 153 R HA -0.150 nan 4.340 nan 0.000 0.222 153 R C 2.025 178.328 176.300 0.006 0.000 1.107 153 R CA 2.563 58.678 56.100 0.025 0.000 0.980 153 R CB 0.128 30.451 30.300 0.038 0.000 0.879 153 R HN -0.417 7.767 8.270 0.064 0.125 0.439 154 L N -0.703 120.537 121.223 0.029 0.000 2.013 154 L HA -0.415 nan 4.340 nan 0.000 0.212 154 L C 1.605 178.465 176.870 -0.018 0.000 1.073 154 L CA 3.640 58.493 54.840 0.022 0.000 0.753 154 L CB -0.509 41.585 42.059 0.059 0.000 0.890 154 L HN 0.089 8.350 8.230 0.053 0.000 0.432 155 T N 0.878 115.434 114.554 0.003 0.000 2.684 155 T HA -0.411 nan 4.350 nan 0.000 0.267 155 T C 2.434 177.106 174.700 -0.047 0.000 1.036 155 T CA 4.894 66.990 62.100 -0.006 0.000 1.148 155 T CB -0.719 68.161 68.868 0.019 0.000 0.863 155 T HN -0.039 8.216 8.240 0.025 0.000 0.436 156 Q N 0.730 120.500 119.800 -0.049 0.000 2.050 156 Q HA -0.346 nan 4.340 nan 0.000 0.202 156 Q C 2.316 178.237 176.000 -0.131 0.000 0.980 156 Q CA 3.398 59.160 55.803 -0.068 0.000 0.840 156 Q CB -0.760 27.952 28.738 -0.043 0.000 0.898 156 Q HN -0.536 7.718 8.270 -0.027 0.000 0.424 157 Q N -0.074 119.608 119.800 -0.198 0.000 2.030 157 Q HA -0.334 nan 4.340 nan 0.000 0.204 157 Q C 2.605 178.274 176.000 -0.553 0.000 0.986 157 Q CA 3.280 58.834 55.803 -0.416 0.000 0.843 157 Q CB -0.066 28.338 28.738 -0.557 0.000 0.904 157 Q HN 0.057 8.240 8.270 -0.144 0.000 0.420 158 I N -0.411 119.914 120.570 -0.408 0.000 2.163 158 I HA -0.525 nan 4.170 nan 0.000 0.243 158 I C 1.922 177.966 176.117 -0.121 0.000 1.085 158 I CA 3.776 64.952 61.300 -0.207 0.000 1.347 158 I CB -0.344 37.631 38.000 -0.042 0.000 1.044 158 I HN -0.146 7.884 8.210 -0.301 0.000 0.408 159 L N -0.148 121.006 121.223 -0.115 0.000 1.989 159 L HA -0.392 nan 4.340 nan 0.000 0.211 159 L C 1.661 178.486 176.870 -0.075 0.000 1.071 159 L CA 3.695 58.481 54.840 -0.091 0.000 0.749 159 L CB -0.324 41.684 42.059 -0.084 0.000 0.890 159 L HN -0.404 7.755 8.230 -0.118 0.000 0.431 160 I N -1.790 118.727 120.570 -0.089 0.000 2.226 160 I HA -0.648 nan 4.170 nan 0.000 0.245 160 I C 1.775 177.879 176.117 -0.022 0.000 1.100 160 I CA 4.257 65.522 61.300 -0.058 0.000 1.374 160 I CB -0.603 37.357 38.000 -0.067 0.000 1.057 160 I HN -0.052 8.088 8.210 -0.117 0.000 0.413 161 A N 0.284 123.093 122.820 -0.019 0.000 1.892 161 A HA -0.348 nan 4.320 nan 0.000 0.218 161 A C 1.930 179.582 177.584 0.113 0.000 1.188 161 A CA 3.420 55.541 52.037 0.140 0.000 0.631 161 A CB -0.932 18.270 19.000 0.337 0.000 0.822 161 A HN 0.258 8.334 8.150 -0.123 0.000 0.447 162 L N -2.454 118.796 121.223 0.045 0.000 2.027 162 L HA -0.520 nan 4.340 nan 0.000 0.206 162 L C 2.420 179.271 176.870 -0.032 0.000 1.074 162 L CA 3.154 57.985 54.840 -0.015 0.000 0.745 162 L CB -0.376 41.641 42.059 -0.070 0.000 0.898 162 L HN -0.053 8.188 8.230 0.018 0.000 0.433 163 Q N -1.686 118.102 119.800 -0.021 0.000 2.112 163 Q HA -0.454 nan 4.340 nan 0.000 0.206 163 Q C 2.836 178.836 176.000 0.001 0.000 0.987 163 Q CA 3.611 59.410 55.803 -0.007 0.000 0.858 163 Q CB -0.233 28.503 28.738 -0.003 0.000 0.905 163 Q HN 0.143 8.398 8.270 -0.025 0.000 0.420 164 T N 2.370 116.928 114.554 0.006 0.000 2.643 164 T HA -0.216 nan 4.350 nan 0.000 0.264 164 T C 2.452 177.159 174.700 0.012 0.000 1.045 164 T CA 4.360 66.464 62.100 0.008 0.000 1.155 164 T CB -0.456 68.418 68.868 0.011 0.000 0.863 164 T HN -0.203 8.041 8.240 0.008 0.001 0.420 165 L N -0.434 120.805 121.223 0.027 0.000 2.046 165 L HA -0.303 nan 4.340 nan 0.000 0.208 165 L C 1.940 178.809 176.870 -0.001 0.000 1.077 165 L CA 2.846 57.703 54.840 0.027 0.000 0.747 165 L CB -0.074 42.023 42.059 0.063 0.000 0.896 165 L HN -0.168 8.090 8.230 0.045 0.000 0.432 166 L N -5.177 116.029 121.223 -0.028 0.000 2.395 166 L HA -0.009 nan 4.340 nan 0.000 0.218 166 L C 1.220 178.101 176.870 0.018 0.000 1.130 166 L CA 0.350 55.172 54.840 -0.031 0.000 0.826 166 L CB 0.203 42.202 42.059 -0.099 0.000 0.941 166 L HN 0.187 8.395 8.230 -0.036 0.000 0.451 167 G N -0.553 108.257 108.800 0.017 0.000 2.246 167 G HA2 -0.461 nan 3.960 nan 0.000 0.273 167 G HA3 -0.461 nan 3.960 nan 0.000 0.273 167 G C -1.436 173.486 174.900 0.037 0.000 1.055 167 G CA 0.748 45.863 45.100 0.024 0.000 0.851 167 G HN -0.196 8.062 8.290 0.008 0.036 0.500 168 T N -1.968 112.613 114.554 0.046 0.000 2.894 168 T HA 0.209 nan 4.350 nan 0.000 0.309 168 T C -2.376 172.361 174.700 0.062 0.000 1.208 168 T CA -1.042 61.097 62.100 0.065 0.000 1.016 168 T CB 2.992 71.928 68.868 0.113 0.000 1.192 168 T HN -0.700 7.562 8.240 0.035 0.000 0.491 169 N N -0.962 117.775 118.700 0.062 0.000 2.353 169 N HA -0.019 nan 4.740 nan 0.000 0.185 169 N C -0.299 175.276 175.510 0.109 0.000 1.098 169 N CA 0.333 53.419 53.050 0.060 0.000 0.872 169 N CB 0.499 39.011 38.487 0.041 0.000 0.970 169 N HN 0.337 8.751 8.380 0.057 0.000 0.467 170 N N 0.874 119.667 118.700 0.155 0.000 2.971 170 N HA -0.024 nan 4.740 nan 0.000 0.294 170 N C -2.171 173.599 175.510 0.433 0.000 1.210 170 N CA 0.394 53.623 53.050 0.298 0.000 1.157 170 N CB -1.150 37.449 38.487 0.187 0.000 1.450 170 N HN -0.102 8.297 8.380 0.127 0.057 0.527 171 V N 0.240 120.283 119.914 0.215 0.000 2.925 171 V HA 0.781 nan 4.120 nan 0.000 0.311 171 V C -2.453 173.354 176.094 -0.479 0.000 1.104 171 V CA -1.287 60.953 62.300 -0.101 0.000 0.954 171 V CB 4.338 36.127 31.823 -0.056 0.000 1.022 171 V HN -0.106 8.156 8.190 0.187 0.040 0.427 172 A N 4.260 126.546 122.820 -0.890 0.000 2.455 172 A HA 0.926 nan 4.320 nan 0.000 0.300 172 A C -2.731 174.456 177.584 -0.662 0.000 1.040 172 A CA -1.189 50.219 52.037 -1.049 0.000 0.697 172 A CB 3.316 20.998 19.000 -2.197 0.000 1.265 172 A HN 0.597 8.256 8.150 -0.818 0.000 0.407 173 V N 1.484 121.213 119.914 -0.308 0.000 2.709 173 V HA 0.735 nan 4.120 nan 0.000 0.308 173 V C -2.015 174.149 176.094 0.115 0.000 1.062 173 V CA -1.043 61.231 62.300 -0.043 0.000 0.901 173 V CB 3.430 35.227 31.823 -0.043 0.000 1.003 173 V HN 0.657 8.680 8.190 -0.279 0.000 0.425 174 S N 3.829 119.659 115.700 0.216 0.000 2.547 174 S HA 0.924 nan 4.470 nan 0.000 0.281 174 S C -2.119 172.545 174.600 0.108 0.000 1.118 174 S CA -1.540 56.772 58.200 0.188 0.000 0.947 174 S CB 2.363 65.701 63.200 0.229 0.000 1.053 174 S HN 0.447 8.890 8.310 0.223 0.000 0.482 175 I N 5.134 125.750 120.570 0.077 0.000 2.533 175 I HA 0.470 nan 4.170 nan 0.000 0.290 175 I C -2.774 173.371 176.117 0.047 0.000 1.056 175 I CA -0.644 60.689 61.300 0.056 0.000 1.057 175 I CB 4.048 42.080 38.000 0.053 0.000 1.240 175 I HN 0.986 9.243 8.210 0.079 0.000 0.423 176 D N 6.873 127.290 120.400 0.029 0.000 2.408 176 D HA 0.747 nan 4.640 nan 0.000 0.243 176 D C -2.577 173.731 176.300 0.012 0.000 1.075 176 D CA -1.348 52.664 54.000 0.019 0.000 0.832 176 D CB 3.532 44.330 40.800 -0.004 0.000 1.162 176 D HN 0.138 8.523 8.370 0.024 0.000 0.515 177 A N 3.506 126.341 122.820 0.025 0.000 2.606 177 A HA 0.844 nan 4.320 nan 0.000 0.293 177 A C -2.717 174.878 177.584 0.018 0.000 1.082 177 A CA -0.857 51.174 52.037 -0.010 0.000 0.685 177 A CB 4.257 23.211 19.000 -0.076 0.000 1.284 177 A HN 0.829 9.011 8.150 0.053 0.000 0.408 178 V N 0.495 120.386 119.914 -0.037 0.000 2.417 178 V HA 0.362 nan 4.120 nan 0.000 0.291 178 V C -1.166 174.874 176.094 -0.091 0.000 1.024 178 V CA -1.024 61.250 62.300 -0.042 0.000 0.861 178 V CB 1.687 33.438 31.823 -0.120 0.000 0.985 178 V HN 0.381 8.435 8.190 -0.050 0.106 0.436 179 H N 7.130 126.151 119.070 -0.082 0.000 2.594 179 H HA 0.378 nan 4.556 nan 0.000 0.304 179 H C 0.655 175.934 175.328 -0.082 0.000 1.068 179 H CA -0.767 55.278 56.048 -0.006 0.000 1.308 179 H CB 0.897 30.667 29.762 0.013 0.000 1.409 179 H HN 0.438 8.843 8.280 0.207 0.000 0.460 180 Y N 4.841 125.195 120.300 0.089 0.000 2.574 180 Y HA -0.227 nan 4.550 nan 0.000 0.294 180 Y C 1.285 177.211 175.900 0.044 0.000 1.142 180 Y CA 3.541 61.673 58.100 0.054 0.000 1.314 180 Y CB -0.379 38.100 38.460 0.032 0.000 0.991 180 Y HN 0.567 9.096 8.280 0.415 0.000 0.555 181 C N -4.524 114.879 119.300 0.172 0.000 2.573 181 C HA 0.182 nan 4.460 nan 0.000 0.273 181 C C 0.220 175.192 174.990 -0.031 0.000 1.346 181 C CA 0.078 59.118 59.018 0.036 0.000 1.702 181 C CB -2.037 25.770 27.740 0.112 0.000 1.751 181 C HN 0.217 8.543 8.230 0.243 0.050 0.583 182 V N 0.940 120.852 119.914 -0.003 0.000 3.251 182 V HA 0.074 nan 4.120 nan 0.000 0.239 182 V C 1.051 177.109 176.094 -0.059 0.000 1.332 182 V CA 2.149 64.425 62.300 -0.040 0.000 1.224 182 V CB 1.101 32.900 31.823 -0.041 0.000 1.004 182 V HN -0.188 7.823 8.190 0.021 0.191 0.464 183 K N 0.912 121.257 120.400 -0.091 0.000 2.078 183 K HA -0.102 nan 4.320 nan 0.000 0.203 183 K C 1.354 177.926 176.600 -0.047 0.000 1.043 183 K CA 3.018 59.228 56.287 -0.128 0.000 0.960 183 K CB 0.478 32.776 32.500 -0.337 0.000 0.761 183 K HN -0.086 8.032 8.250 -0.098 0.072 0.448 184 A N -2.733 120.103 122.820 0.027 0.000 2.167 184 A HA -0.039 nan 4.320 nan 0.000 0.214 184 A C -0.820 176.788 177.584 0.039 0.000 1.151 184 A CA 1.232 53.324 52.037 0.093 0.000 0.735 184 A CB 0.680 19.809 19.000 0.215 0.000 0.802 184 A HN -0.037 8.013 8.150 0.040 0.124 0.467 185 R N -5.929 114.571 120.500 -0.001 0.000 2.756 185 R HA 0.049 nan 4.340 nan 0.000 0.273 185 R C -0.653 175.616 176.300 -0.050 0.000 1.030 185 R CA -0.366 55.719 56.100 -0.025 0.000 0.887 185 R CB 1.443 31.723 30.300 -0.033 0.000 1.274 185 R HN -0.843 7.376 8.270 -0.012 0.044 0.461 186 G N 1.727 110.497 108.800 -0.049 0.000 2.595 186 G HA2 -0.354 nan 3.960 nan 0.000 0.297 186 G HA3 -0.354 nan 3.960 nan 0.000 0.297 186 G C -0.274 174.609 174.900 -0.029 0.000 1.181 186 G CA 1.171 46.244 45.100 -0.045 0.000 0.963 186 G HN 0.272 8.538 8.290 -0.039 0.000 0.541 187 I N 4.928 125.479 120.570 -0.031 0.000 3.111 187 I HA -0.105 nan 4.170 nan 0.000 0.272 187 I C -0.612 175.489 176.117 -0.026 0.000 1.268 187 I CA -0.535 60.750 61.300 -0.025 0.000 1.467 187 I CB 0.204 38.188 38.000 -0.027 0.000 1.087 187 I HN 0.111 8.298 8.210 -0.039 0.000 0.467 188 R N -1.312 119.170 120.500 -0.030 0.000 3.188 188 R HA -0.338 nan 4.340 nan 0.000 0.247 188 R C -1.172 175.109 176.300 -0.033 0.000 0.918 188 R CA 0.616 56.699 56.100 -0.028 0.000 0.629 188 R CB -2.491 27.799 30.300 -0.016 0.000 1.087 188 R HN -0.526 7.594 8.270 -0.035 0.129 0.462 189 D N 0.006 120.380 120.400 -0.043 0.000 2.393 189 D HA 0.086 nan 4.640 nan 0.000 0.232 189 D C -0.549 175.716 176.300 -0.059 0.000 1.192 189 D CA -0.191 53.783 54.000 -0.043 0.000 0.882 189 D CB 0.519 41.293 40.800 -0.044 0.000 1.038 189 D HN -0.281 8.060 8.370 -0.048 0.000 0.499 190 A N 3.953 126.745 122.820 -0.048 0.000 2.168 190 A HA -0.084 nan 4.320 nan 0.000 0.215 190 A C 0.716 178.267 177.584 -0.055 0.000 1.152 190 A CA 1.732 53.736 52.037 -0.055 0.000 0.716 190 A CB 0.410 19.391 19.000 -0.031 0.000 0.794 190 A HN 0.216 8.345 8.150 -0.035 0.000 0.465 191 T N -6.484 108.043 114.554 -0.044 0.000 2.969 191 T HA 0.199 nan 4.350 nan 0.000 0.250 191 T C 0.660 175.339 174.700 -0.036 0.000 1.021 191 T CA -0.490 61.589 62.100 -0.035 0.000 1.003 191 T CB 0.739 69.595 68.868 -0.020 0.000 1.040 191 T HN -0.325 8.115 8.240 -0.040 -0.223 0.492 192 S N 4.292 119.969 115.700 -0.039 0.000 2.579 192 S HA -0.056 nan 4.470 nan 0.000 0.275 192 S C -0.739 173.845 174.600 -0.027 0.000 1.345 192 S CA 0.195 58.376 58.200 -0.031 0.000 1.031 192 S CB 0.803 63.983 63.200 -0.033 0.000 0.892 192 S HN -0.554 7.993 8.310 -0.043 -0.263 0.529 193 A N 1.392 124.206 122.820 -0.010 0.000 2.549 193 A HA 0.408 nan 4.320 nan 0.000 0.297 193 A C -1.206 176.395 177.584 0.027 0.000 1.061 193 A CA -0.255 51.790 52.037 0.013 0.000 0.690 193 A CB 2.417 21.414 19.000 -0.005 0.000 1.287 193 A HN -0.006 8.137 8.150 -0.012 0.000 0.402 194 T N 3.261 117.858 114.554 0.071 0.000 2.823 194 T HA 0.331 nan 4.350 nan 0.000 0.279 194 T C -1.008 173.732 174.700 0.066 0.000 0.998 194 T CA -0.485 61.652 62.100 0.062 0.000 0.994 194 T CB 1.846 70.764 68.868 0.084 0.000 0.960 194 T HN 0.512 8.823 8.240 0.118 0.000 0.448 195 T N 6.122 120.703 114.554 0.045 0.000 2.812 195 T HA 0.666 nan 4.350 nan 0.000 0.282 195 T C -1.110 173.620 174.700 0.050 0.000 0.990 195 T CA -0.393 61.733 62.100 0.044 0.000 0.960 195 T CB 1.624 70.508 68.868 0.027 0.000 0.948 195 T HN 0.275 8.535 8.240 0.033 0.000 0.438 196 T N 1.918 116.509 114.554 0.061 0.000 2.893 196 T HA 0.570 nan 4.350 nan 0.000 0.293 196 T C -2.053 172.690 174.700 0.073 0.000 1.027 196 T CA -1.530 60.607 62.100 0.062 0.000 0.988 196 T CB 2.276 71.181 68.868 0.062 0.000 1.043 196 T HN 0.672 8.950 8.240 0.063 0.000 0.461 197 T N -1.656 112.945 114.554 0.078 0.000 2.909 197 T HA 0.773 nan 4.350 nan 0.000 0.299 197 T C -1.237 173.503 174.700 0.067 0.000 1.073 197 T CA -1.726 60.437 62.100 0.104 0.000 0.999 197 T CB 2.298 71.267 68.868 0.168 0.000 1.098 197 T HN -0.168 8.113 8.240 0.068 0.000 0.477 198 S N 3.524 119.245 115.700 0.034 0.000 2.647 198 S HA 0.452 nan 4.470 nan 0.000 0.300 198 S C -1.406 173.162 174.600 -0.054 0.000 1.129 198 S CA -0.580 57.618 58.200 -0.003 0.000 1.029 198 S CB 2.115 65.303 63.200 -0.020 0.000 1.007 198 S HN 0.810 9.140 8.310 0.034 0.000 0.484 199 L N 3.919 125.126 121.223 -0.027 0.000 2.334 199 L HA 0.789 nan 4.340 nan 0.000 0.276 199 L C -0.879 175.991 176.870 -0.000 0.000 1.014 199 L CA -1.090 53.721 54.840 -0.047 0.000 0.815 199 L CB 2.301 44.389 42.059 0.047 0.000 1.268 199 L HN 0.524 8.758 8.230 0.007 0.000 0.428 200 G N -0.942 107.872 108.800 0.023 0.000 2.533 200 G HA2 0.439 nan 3.960 nan 0.000 0.304 200 G HA3 0.439 nan 3.960 nan 0.000 0.304 200 G C -1.224 173.765 174.900 0.148 0.000 1.263 200 G CA -1.476 43.661 45.100 0.062 0.000 0.964 200 G HN 0.263 8.547 8.290 -0.009 0.000 0.479 201 G N 1.292 110.145 108.800 0.088 0.000 2.627 201 G HA2 -0.472 nan 3.960 nan 0.000 0.312 201 G HA3 -0.472 nan 3.960 nan 0.000 0.312 201 G C 1.429 176.349 174.900 0.033 0.000 1.299 201 G CA 0.993 46.132 45.100 0.065 0.000 0.989 201 G HN -0.047 8.277 8.290 0.058 0.000 0.547 202 L N 2.396 123.588 121.223 -0.051 0.000 2.189 202 L HA -0.437 nan 4.340 nan 0.000 0.214 202 L C 2.482 179.238 176.870 -0.190 0.000 1.097 202 L CA 2.741 57.483 54.840 -0.164 0.000 0.764 202 L CB -0.226 41.658 42.059 -0.291 0.000 0.900 202 L HN 0.107 8.691 8.230 -0.047 -0.381 0.436 203 F N -3.155 116.767 119.950 -0.046 0.000 2.546 203 F HA -0.343 nan 4.527 nan 0.000 0.298 203 F C 1.222 177.003 175.800 -0.032 0.000 1.120 203 F CA 3.189 61.155 58.000 -0.056 0.000 1.456 203 F CB -0.573 38.335 39.000 -0.153 0.000 1.088 203 F HN -0.429 7.886 8.300 0.089 0.038 0.572 204 K N -2.225 118.240 120.400 0.109 0.000 2.344 204 K HA 0.030 nan 4.320 nan 0.000 0.200 204 K C 2.394 179.003 176.600 0.014 0.000 1.132 204 K CA 1.631 57.956 56.287 0.063 0.000 0.935 204 K CB 1.335 33.868 32.500 0.056 0.000 1.089 204 K HN -0.020 8.107 8.250 0.085 0.174 0.496 205 S N 0.951 116.648 115.700 -0.005 0.000 2.338 205 S HA -0.196 nan 4.470 nan 0.000 0.218 205 S C 0.837 175.408 174.600 -0.049 0.000 1.032 205 S CA 2.943 61.128 58.200 -0.026 0.000 0.999 205 S CB 0.159 63.341 63.200 -0.030 0.000 0.905 205 S HN -0.211 8.101 8.310 0.002 0.000 0.439 206 S N 1.798 117.454 115.700 -0.073 0.000 2.448 206 S HA 0.023 nan 4.470 nan 0.000 0.279 206 S C 0.040 174.573 174.600 -0.111 0.000 1.195 206 S CA -0.775 57.370 58.200 -0.091 0.000 1.051 206 S CB 0.528 63.660 63.200 -0.112 0.000 0.948 206 S HN -0.475 7.677 8.310 -0.084 0.108 0.493 207 Q N 9.463 129.183 119.800 -0.133 0.000 2.224 207 Q HA -0.333 nan 4.340 nan 0.000 0.203 207 Q C 1.372 177.231 176.000 -0.234 0.000 0.970 207 Q CA 3.132 58.782 55.803 -0.256 0.000 0.865 207 Q CB -0.061 28.528 28.738 -0.248 0.000 0.922 207 Q HN 0.815 9.023 8.270 -0.103 0.000 0.445 208 N N -0.510 118.125 118.700 -0.108 0.000 2.039 208 N HA -0.237 nan 4.740 nan 0.000 0.193 208 N C 1.781 177.279 175.510 -0.020 0.000 1.044 208 N CA 3.345 56.370 53.050 -0.041 0.000 0.847 208 N CB -0.267 38.198 38.487 -0.036 0.000 1.030 208 N HN -0.386 7.902 8.380 -0.097 0.034 0.422 209 T N 3.457 117.969 114.554 -0.071 0.000 2.674 209 T HA -0.319 nan 4.350 nan 0.000 0.265 209 T C 1.769 176.501 174.700 0.053 0.000 1.039 209 T CA 4.275 66.317 62.100 -0.097 0.000 1.150 209 T CB -0.426 68.254 68.868 -0.313 0.000 0.864 209 T HN -0.673 7.506 8.240 -0.101 0.000 0.427 210 R N 1.394 121.921 120.500 0.045 0.000 2.112 210 R HA -0.513 nan 4.340 nan 0.000 0.242 210 R C 1.987 178.480 176.300 0.322 0.000 1.137 210 R CA 3.789 60.003 56.100 0.190 0.000 0.944 210 R CB -0.079 30.230 30.300 0.015 0.000 0.857 210 R HN 0.205 8.445 8.270 -0.050 0.000 0.435 211 H N -2.156 117.006 119.070 0.154 0.000 2.462 211 H HA -0.187 nan 4.556 nan 0.000 0.292 211 H C 2.801 178.203 175.328 0.124 0.000 1.049 211 H CA 2.189 58.310 56.048 0.121 0.000 1.334 211 H CB 0.037 29.842 29.762 0.072 0.000 1.404 211 H HN -0.178 8.113 8.280 0.018 0.000 0.544 212 E N 0.504 120.859 120.200 0.258 0.000 2.072 212 E HA -0.379 nan 4.350 nan 0.000 0.191 212 E C 2.133 178.881 176.600 0.247 0.000 0.985 212 E CA 2.852 59.372 56.400 0.201 0.000 0.801 212 E CB -0.139 29.658 29.700 0.162 0.000 0.750 212 E HN -0.506 7.898 8.360 0.227 0.093 0.452 213 F N 1.241 121.324 119.950 0.222 0.000 2.084 213 F HA -0.314 nan 4.527 nan 0.000 0.296 213 F C 1.148 177.043 175.800 0.158 0.000 1.111 213 F CA 3.009 61.146 58.000 0.228 0.000 1.224 213 F CB 0.388 39.589 39.000 0.334 0.000 0.991 213 F HN -0.339 8.260 8.300 0.498 0.000 0.471 214 L N -2.644 118.600 121.223 0.035 0.000 2.043 214 L HA -0.537 nan 4.340 nan 0.000 0.212 214 L C 2.714 179.504 176.870 -0.134 0.000 1.075 214 L CA 2.964 57.741 54.840 -0.105 0.000 0.752 214 L CB -0.621 41.514 42.059 0.127 0.000 0.891 214 L HN -0.034 8.423 8.230 0.378 0.000 0.432 215 R N 0.442 120.920 120.500 -0.036 0.000 2.091 215 R HA -0.291 nan 4.340 nan 0.000 0.238 215 R C 1.101 177.375 176.300 -0.044 0.000 1.136 215 R CA 2.981 59.062 56.100 -0.031 0.000 0.959 215 R CB -0.205 30.105 30.300 0.017 0.000 0.856 215 R HN 0.156 8.342 8.270 0.045 0.111 0.437 216 A N -3.821 118.967 122.820 -0.054 0.000 2.119 216 A HA -0.030 nan 4.320 nan 0.000 0.217 216 A C -0.693 176.880 177.584 -0.018 0.000 1.153 216 A CA 0.669 52.710 52.037 0.006 0.000 0.692 216 A CB 0.103 19.107 19.000 0.006 0.000 0.799 216 A HN -0.368 7.655 8.150 -0.058 0.092 0.458 217 V N -1.846 117.935 119.914 -0.222 0.000 2.740 217 V HA -0.167 nan 4.120 nan 0.000 0.303 217 V C 0.090 176.168 176.094 -0.026 0.000 1.054 217 V CA 0.494 62.679 62.300 -0.192 0.000 1.106 217 V CB -0.462 31.163 31.823 -0.331 0.000 0.957 217 V HN -0.636 7.192 8.190 -0.306 0.178 0.486 218 R N 6.204 126.736 120.500 0.054 0.000 1.234 218 R HA -0.371 nan 4.340 nan 0.000 0.419 218 R C -1.974 174.378 176.300 0.087 0.000 1.334 218 R CA 0.292 56.422 56.100 0.051 0.000 1.106 218 R CB -0.365 29.912 30.300 -0.038 0.000 3.296 218 R HN 0.632 8.927 8.270 0.041 0.000 0.499 219 H N 4.626 123.686 119.070 -0.017 0.000 3.017 219 H HA 0.124 nan 4.556 nan 0.000 0.340 219 H C -1.500 173.852 175.328 0.040 0.000 1.014 219 H CA -1.119 54.955 56.048 0.043 0.000 1.341 219 H CB 2.460 32.238 29.762 0.027 0.000 1.739 219 H HN 0.378 8.737 8.280 0.132 0.000 0.506 220 H N 3.797 122.895 119.070 0.047 0.000 2.929 220 H HA -0.081 nan 4.556 nan 0.000 0.317 220 H C 0.468 175.826 175.328 0.049 0.000 1.031 220 H CA 0.727 56.795 56.048 0.033 0.000 1.466 220 H CB 0.428 30.192 29.762 0.005 0.000 1.482 220 H HN 0.328 8.821 8.280 0.355 0.000 0.561 221 N N 0.000 118.764 118.700 0.107 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