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_M 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 0.006 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.700 31.700 0.001 0.000 0.726 2 S N -1.274 114.430 115.700 0.006 0.000 6.434 2 S HA 0.072 nan 4.470 nan 0.000 0.095 2 S C -1.365 173.244 174.600 0.015 0.000 1.248 2 S CA 0.054 58.262 58.200 0.012 0.000 1.312 2 S CB 0.582 63.789 63.200 0.010 0.000 1.909 2 S HN -0.400 7.912 8.310 0.003 0.000 0.583 3 L N 3.242 124.468 121.223 0.005 0.000 2.371 3 L HA 0.176 nan 4.340 nan 0.000 0.272 3 L C -0.099 176.763 176.870 -0.014 0.000 1.124 3 L CA -0.049 54.790 54.840 -0.001 0.000 0.816 3 L CB 0.725 42.764 42.059 -0.033 0.000 1.129 3 L HN -0.195 8.033 8.230 -0.004 0.000 0.448 4 S N 3.333 119.027 115.700 -0.010 0.000 2.614 4 S HA 0.066 nan 4.470 nan 0.000 0.265 4 S C 0.649 175.220 174.600 -0.049 0.000 1.303 4 S CA -0.221 57.972 58.200 -0.011 0.000 1.000 4 S CB 1.500 64.715 63.200 0.024 0.000 0.935 4 S HN 0.210 8.523 8.310 0.005 0.000 0.551 5 K N 2.705 123.084 120.400 -0.036 0.000 2.074 5 K HA -0.409 nan 4.320 nan 0.000 0.209 5 K C 2.279 178.828 176.600 -0.084 0.000 1.048 5 K CA 3.890 60.147 56.287 -0.050 0.000 0.926 5 K CB -0.287 32.197 32.500 -0.028 0.000 0.713 5 K HN 0.709 8.949 8.250 -0.017 0.000 0.444 6 E N -1.376 118.780 120.200 -0.073 0.000 2.031 6 E HA -0.293 nan 4.350 nan 0.000 0.193 6 E C 1.974 178.352 176.600 -0.370 0.000 0.994 6 E CA 3.079 59.412 56.400 -0.113 0.000 0.800 6 E CB -0.900 28.824 29.700 0.040 0.000 0.752 6 E HN 0.188 8.519 8.360 -0.032 0.010 0.447 7 A N -0.831 121.703 122.820 -0.477 0.000 1.892 7 A HA -0.355 nan 4.320 nan 0.000 0.218 7 A C 2.050 179.356 177.584 -0.463 0.000 1.188 7 A CA 3.031 54.634 52.037 -0.724 0.000 0.631 7 A CB -0.975 17.851 19.000 -0.291 0.000 0.822 7 A HN -0.518 7.482 8.150 -0.249 0.000 0.447 8 A N -1.499 121.158 122.820 -0.271 0.000 1.865 8 A HA -0.355 nan 4.320 nan 0.000 0.217 8 A C 2.035 179.514 177.584 -0.174 0.000 1.191 8 A CA 3.092 55.014 52.037 -0.191 0.000 0.623 8 A CB -0.851 18.081 19.000 -0.114 0.000 0.826 8 A HN -0.130 7.891 8.150 -0.214 0.000 0.444 9 L N -1.905 119.222 121.223 -0.159 0.000 1.990 9 L HA -0.510 nan 4.340 nan 0.000 0.213 9 L C 2.365 179.163 176.870 -0.119 0.000 1.072 9 L CA 3.371 58.139 54.840 -0.120 0.000 0.755 9 L CB -0.424 41.582 42.059 -0.089 0.000 0.889 9 L HN 0.074 8.209 8.230 -0.158 0.000 0.432 10 V N -1.120 118.703 119.914 -0.152 0.000 2.287 10 V HA -0.548 nan 4.120 nan 0.000 0.248 10 V C 1.951 178.042 176.094 -0.006 0.000 1.053 10 V CA 4.667 66.944 62.300 -0.038 0.000 1.027 10 V CB -1.049 30.763 31.823 -0.018 0.000 0.646 10 V HN 0.342 8.388 8.190 -0.240 0.000 0.447 11 H N -0.269 118.622 119.070 -0.298 0.000 2.290 11 H HA -0.459 nan 4.556 nan 0.000 0.298 11 H C 1.961 177.173 175.328 -0.193 0.000 1.087 11 H CA 3.927 59.726 56.048 -0.415 0.000 1.291 11 H CB -0.108 29.099 29.762 -0.925 0.000 1.369 11 H HN 0.161 8.280 8.280 -0.268 0.000 0.492 12 E N -0.985 119.013 120.200 -0.338 0.000 2.058 12 E HA -0.475 nan 4.350 nan 0.000 0.194 12 E C 2.279 178.753 176.600 -0.211 0.000 0.997 12 E CA 2.985 59.200 56.400 -0.309 0.000 0.801 12 E CB -0.155 29.445 29.700 -0.168 0.000 0.746 12 E HN -0.038 8.200 8.360 -0.203 0.000 0.450 13 A N -0.043 122.698 122.820 -0.131 0.000 1.892 13 A HA -0.282 nan 4.320 nan 0.000 0.218 13 A C 2.244 179.785 177.584 -0.073 0.000 1.188 13 A CA 3.207 55.197 52.037 -0.078 0.000 0.631 13 A CB -0.777 18.198 19.000 -0.042 0.000 0.822 13 A HN -0.002 8.077 8.150 -0.118 0.000 0.447 14 L N -2.385 118.803 121.223 -0.059 0.000 2.017 14 L HA -0.452 nan 4.340 nan 0.000 0.208 14 L C 2.357 179.188 176.870 -0.065 0.000 1.073 14 L CA 3.215 58.041 54.840 -0.024 0.000 0.745 14 L CB -0.418 41.694 42.059 0.088 0.000 0.894 14 L HN -0.029 8.172 8.230 -0.047 0.000 0.432 15 V N -1.040 118.776 119.914 -0.164 0.000 2.287 15 V HA -0.487 nan 4.120 nan 0.000 0.248 15 V C 2.660 178.691 176.094 -0.104 0.000 1.053 15 V CA 3.962 66.164 62.300 -0.164 0.000 1.027 15 V CB -1.230 30.412 31.823 -0.302 0.000 0.646 15 V HN -0.115 7.916 8.190 -0.266 0.000 0.447 16 A N 0.420 123.176 122.820 -0.107 0.000 1.908 16 A HA -0.276 nan 4.320 nan 0.000 0.218 16 A C 1.565 179.119 177.584 -0.050 0.000 1.181 16 A CA 3.011 55.005 52.037 -0.072 0.000 0.627 16 A CB -0.422 18.536 19.000 -0.069 0.000 0.818 16 A HN 0.443 8.511 8.150 -0.137 0.000 0.445 17 R N -3.393 117.080 120.500 -0.046 0.000 2.276 17 R HA 0.038 nan 4.340 nan 0.000 0.203 17 R C 0.034 176.320 176.300 -0.024 0.000 1.017 17 R CA -0.745 55.337 56.100 -0.031 0.000 1.010 17 R CB -0.002 30.281 30.300 -0.029 0.000 0.900 17 R HN -0.169 8.068 8.270 -0.054 0.000 0.469 18 G N -2.612 106.172 108.800 -0.026 0.000 2.160 18 G HA2 -0.336 nan 3.960 nan 0.000 0.244 18 G HA3 -0.336 nan 3.960 nan 0.000 0.244 18 G C -0.035 174.863 174.900 -0.003 0.000 1.022 18 G CA 0.539 45.630 45.100 -0.015 0.000 0.741 18 G HN -0.362 7.710 8.290 -0.038 0.194 0.508 19 L N -2.110 119.113 121.223 -0.001 0.000 2.728 19 L HA 0.184 nan 4.340 nan 0.000 0.238 19 L C -0.823 176.073 176.870 0.044 0.000 1.143 19 L CA -0.846 53.999 54.840 0.009 0.000 0.937 19 L CB 0.221 42.272 42.059 -0.012 0.000 1.225 19 L HN -0.111 8.086 8.230 -0.011 0.026 0.507 20 E N -2.292 117.947 120.200 0.065 0.000 2.373 20 E HA -0.045 nan 4.350 nan 0.000 0.263 20 E C 0.014 176.684 176.600 0.117 0.000 1.073 20 E CA -0.227 56.258 56.400 0.142 0.000 0.894 20 E CB 1.056 30.854 29.700 0.164 0.000 1.008 20 E HN -0.581 7.740 8.360 0.037 0.061 0.420 21 T N 5.088 119.729 114.554 0.146 0.000 2.916 21 T HA 0.161 nan 4.350 nan 0.000 0.303 21 T C -1.832 172.905 174.700 0.060 0.000 1.025 21 T CA -0.595 61.552 62.100 0.079 0.000 1.142 21 T CB -0.314 68.589 68.868 0.058 0.000 0.947 21 T HN 0.259 8.627 8.240 0.214 0.000 0.544 22 P HA -0.090 nan 4.420 nan 0.000 0.252 22 P C -1.459 175.844 177.300 0.005 0.000 1.183 22 P CA 0.511 63.616 63.100 0.009 0.000 0.973 22 P CB -0.313 31.377 31.700 -0.016 0.000 0.990 23 L N 2.865 124.106 121.223 0.030 0.000 2.381 23 L HA 0.317 nan 4.340 nan 0.000 0.268 23 L C -0.275 176.608 176.870 0.022 0.000 0.997 23 L CA -0.658 54.197 54.840 0.025 0.000 0.818 23 L CB 2.424 44.516 42.059 0.055 0.000 1.310 23 L HN -0.054 8.205 8.230 0.049 0.000 0.416 24 R N 3.231 123.734 120.500 0.005 0.000 2.474 24 R HA 0.429 nan 4.340 nan 0.000 0.295 24 R C -1.910 174.389 176.300 -0.000 0.000 0.980 24 R CA -2.610 53.489 56.100 -0.003 0.000 0.934 24 R CB 0.347 30.636 30.300 -0.018 0.000 1.101 24 R HN 0.224 8.492 8.270 -0.003 0.000 0.469 25 P HA 0.069 nan 4.420 nan 0.000 0.267 25 P C -1.811 175.476 177.300 -0.021 0.000 1.200 25 P CA -1.237 61.860 63.100 -0.004 0.000 0.772 25 P CB -0.103 31.593 31.700 -0.006 0.000 0.855 26 P HA -0.120 nan 4.420 nan 0.000 0.243 26 P C -0.047 177.219 177.300 -0.056 0.000 1.134 26 P CA 0.336 63.428 63.100 -0.013 0.000 1.109 26 P CB -0.495 31.211 31.700 0.010 0.000 1.140 27 V N 4.495 124.347 119.914 -0.103 0.000 2.311 27 V HA -0.353 nan 4.120 nan 0.000 0.259 27 V C 0.533 176.311 176.094 -0.526 0.000 1.086 27 V CA 2.003 64.139 62.300 -0.273 0.000 1.078 27 V CB -0.418 31.277 31.823 -0.214 0.000 0.668 27 V HN 0.708 8.860 8.190 -0.064 0.000 0.452 28 H N -5.068 114.015 119.070 0.021 0.000 3.046 28 H HA 0.201 nan 4.556 nan 0.000 0.361 28 H C -1.369 173.972 175.328 0.022 0.000 1.235 28 H CA -1.400 54.660 56.048 0.020 0.000 1.146 28 H CB 2.456 32.231 29.762 0.020 0.000 1.859 28 H HN -0.583 7.671 8.280 -0.013 0.019 0.548 29 E N 2.707 123.005 120.200 0.163 0.000 1.800 29 E HA -0.126 nan 4.350 nan 0.000 0.262 29 E C -0.840 175.810 176.600 0.083 0.000 1.219 29 E CA 0.417 56.872 56.400 0.092 0.000 1.051 29 E CB -0.959 28.782 29.700 0.068 0.000 1.074 29 E HN 0.309 8.783 8.360 0.189 0.000 0.433 30 M N 3.837 123.486 119.600 0.082 0.000 2.300 30 M HA 0.099 nan 4.480 nan 0.000 0.348 30 M C -0.330 176.003 176.300 0.054 0.000 1.151 30 M CA -0.655 54.687 55.300 0.070 0.000 1.046 30 M CB 1.760 34.410 32.600 0.082 0.000 1.647 30 M HN -0.272 8.053 8.290 0.082 0.015 0.451 31 D N 3.126 123.553 120.400 0.044 0.000 2.362 31 D HA 0.087 nan 4.640 nan 0.000 0.242 31 D C 0.345 176.671 176.300 0.044 0.000 1.132 31 D CA 0.356 54.379 54.000 0.037 0.000 0.907 31 D CB 0.941 41.758 40.800 0.028 0.000 1.195 31 D HN -0.078 8.317 8.370 0.041 0.000 0.429 32 N N 1.635 120.361 118.700 0.043 0.000 2.289 32 N HA -0.357 nan 4.740 nan 0.000 0.184 32 N C 1.849 177.387 175.510 0.047 0.000 1.016 32 N CA 3.202 56.282 53.050 0.050 0.000 0.872 32 N CB -0.180 38.335 38.487 0.047 0.000 0.973 32 N HN 0.564 8.967 8.380 0.038 0.000 0.433 33 E N -1.783 118.438 120.200 0.034 0.000 2.051 33 E HA -0.294 nan 4.350 nan 0.000 0.192 33 E C 2.178 178.796 176.600 0.030 0.000 0.991 33 E CA 4.054 60.470 56.400 0.026 0.000 0.799 33 E CB -0.396 29.312 29.700 0.015 0.000 0.748 33 E HN 0.618 8.968 8.360 0.031 0.029 0.449 34 T N -2.603 111.971 114.554 0.034 0.000 2.857 34 T HA -0.124 nan 4.350 nan 0.000 0.266 34 T C 2.139 176.870 174.700 0.052 0.000 1.048 34 T CA 3.364 65.486 62.100 0.036 0.000 1.139 34 T CB -0.748 68.140 68.868 0.033 0.000 0.874 34 T HN -0.556 7.613 8.240 0.034 0.091 0.455 35 R N 1.482 122.021 120.500 0.065 0.000 2.081 35 R HA -0.383 nan 4.340 nan 0.000 0.235 35 R C 2.266 178.623 176.300 0.095 0.000 1.131 35 R CA 3.843 59.995 56.100 0.087 0.000 0.960 35 R CB -0.224 30.131 30.300 0.092 0.000 0.856 35 R HN 0.072 8.378 8.270 0.060 0.000 0.436 36 K N -0.463 119.984 120.400 0.079 0.000 2.026 36 K HA -0.335 nan 4.320 nan 0.000 0.208 36 K C 2.415 179.056 176.600 0.069 0.000 1.048 36 K CA 3.417 59.749 56.287 0.076 0.000 0.929 36 K CB -0.213 32.322 32.500 0.057 0.000 0.713 36 K HN 0.240 8.423 8.250 0.067 0.107 0.439 37 S N 0.281 116.012 115.700 0.052 0.000 2.383 37 S HA -0.320 nan 4.470 nan 0.000 0.229 37 S C 2.334 176.951 174.600 0.028 0.000 1.030 37 S CA 3.260 61.486 58.200 0.043 0.000 1.002 37 S CB -0.309 62.905 63.200 0.023 0.000 0.829 37 S HN -0.199 8.138 8.310 0.044 0.000 0.467 38 L N 2.043 123.288 121.223 0.036 0.000 2.027 38 L HA -0.316 nan 4.340 nan 0.000 0.206 38 L C 2.168 179.074 176.870 0.059 0.000 1.074 38 L CA 3.022 57.871 54.840 0.015 0.000 0.745 38 L CB -0.349 41.754 42.059 0.073 0.000 0.898 38 L HN -0.050 8.206 8.230 0.050 0.004 0.433 39 I N -0.982 119.674 120.570 0.143 0.000 2.226 39 I HA -0.611 nan 4.170 nan 0.000 0.245 39 I C 1.733 177.915 176.117 0.108 0.000 1.100 39 I CA 4.093 65.511 61.300 0.196 0.000 1.374 39 I CB -0.501 37.609 38.000 0.183 0.000 1.057 39 I HN 0.122 8.409 8.210 0.128 0.000 0.413 40 A N -1.108 121.744 122.820 0.052 0.000 1.902 40 A HA -0.291 nan 4.320 nan 0.000 0.217 40 A C 2.033 179.607 177.584 -0.017 0.000 1.181 40 A CA 3.453 55.499 52.037 0.014 0.000 0.623 40 A CB -1.073 17.975 19.000 0.079 0.000 0.818 40 A HN 0.600 8.789 8.150 0.064 0.000 0.443 41 G N -1.719 107.053 108.800 -0.046 0.000 2.446 41 G HA2 -0.387 nan 3.960 nan 0.000 0.217 41 G HA3 -0.387 nan 3.960 nan 0.000 0.217 41 G C 1.408 176.234 174.900 -0.123 0.000 1.168 41 G CA 2.264 47.292 45.100 -0.120 0.000 0.771 41 G HN 0.052 8.245 8.290 -0.034 0.077 0.551 42 H N 2.542 121.622 119.070 0.017 0.000 2.387 42 H HA -0.148 nan 4.556 nan 0.000 0.299 42 H C 2.616 177.947 175.328 0.005 0.000 1.090 42 H CA 3.426 59.485 56.048 0.018 0.000 1.332 42 H CB -0.146 29.637 29.762 0.036 0.000 1.386 42 H HN -0.288 7.900 8.280 -0.154 0.000 0.516 43 M N -1.289 118.373 119.600 0.104 0.000 2.159 43 M HA -0.244 nan 4.480 nan 0.000 0.263 43 M C 2.489 178.785 176.300 -0.007 0.000 1.063 43 M CA 1.915 57.232 55.300 0.029 0.000 1.110 43 M CB -1.520 31.059 32.600 -0.035 0.000 1.374 43 M HN 0.275 8.555 8.290 0.104 0.071 0.411 44 T N 3.049 117.585 114.554 -0.030 0.000 2.684 44 T HA -0.372 nan 4.350 nan 0.000 0.267 44 T C 2.183 176.874 174.700 -0.015 0.000 1.036 44 T CA 5.224 67.297 62.100 -0.045 0.000 1.148 44 T CB -0.773 68.062 68.868 -0.055 0.000 0.863 44 T HN 0.470 8.615 8.240 -0.033 0.075 0.436 45 E N 1.333 121.538 120.200 0.008 0.000 2.038 45 E HA -0.349 nan 4.350 nan 0.000 0.195 45 E C 2.270 178.886 176.600 0.028 0.000 1.000 45 E CA 3.029 59.443 56.400 0.024 0.000 0.803 45 E CB -0.613 29.121 29.700 0.056 0.000 0.750 45 E HN -0.500 7.865 8.360 0.007 0.000 0.448 46 I N -0.030 120.565 120.570 0.040 0.000 2.151 46 I HA -0.576 nan 4.170 nan 0.000 0.243 46 I C 2.310 178.437 176.117 0.017 0.000 1.080 46 I CA 3.825 65.145 61.300 0.033 0.000 1.339 46 I CB -0.210 37.816 38.000 0.043 0.000 1.039 46 I HN 0.057 8.302 8.210 0.058 0.000 0.409 47 M N -1.993 117.610 119.600 0.006 0.000 2.159 47 M HA -0.521 nan 4.480 nan 0.000 0.263 47 M C 2.355 178.652 176.300 -0.004 0.000 1.063 47 M CA 4.160 59.458 55.300 -0.005 0.000 1.110 47 M CB -0.313 32.273 32.600 -0.023 0.000 1.374 47 M HN -0.072 8.220 8.290 0.003 0.000 0.411 48 Q N -0.594 119.204 119.800 -0.003 0.000 2.119 48 Q HA -0.244 nan 4.340 nan 0.000 0.201 48 Q C 3.254 179.257 176.000 0.004 0.000 0.972 48 Q CA 2.973 58.775 55.803 -0.002 0.000 0.847 48 Q CB -0.023 28.714 28.738 -0.002 0.000 0.903 48 Q HN -0.088 8.103 8.270 -0.004 0.076 0.433 49 L N -0.422 120.806 121.223 0.009 0.000 2.275 49 L HA -0.278 nan 4.340 nan 0.000 0.215 49 L C 1.399 178.274 176.870 0.009 0.000 1.119 49 L CA 2.774 57.621 54.840 0.011 0.000 0.790 49 L CB -0.093 41.975 42.059 0.015 0.000 0.919 49 L HN 0.245 8.401 8.230 0.011 0.080 0.443 50 L N -4.592 116.636 121.223 0.009 0.000 2.591 50 L HA -0.017 nan 4.340 nan 0.000 0.228 50 L C -0.164 176.709 176.870 0.005 0.000 1.133 50 L CA 0.026 54.871 54.840 0.008 0.000 0.880 50 L CB 0.058 42.123 42.059 0.010 0.000 1.033 50 L HN -0.552 7.529 8.230 0.008 0.153 0.450 51 N N -3.676 115.026 118.700 0.003 0.000 2.818 51 N HA -0.329 nan 4.740 nan 0.000 0.250 51 N C -0.541 174.968 175.510 -0.001 0.000 1.108 51 N CA 1.172 54.223 53.050 0.001 0.000 0.745 51 N CB -1.700 36.788 38.487 0.002 0.000 1.104 51 N HN -0.190 7.986 8.380 0.003 0.207 0.557 52 L N -0.561 120.660 121.223 -0.004 0.000 2.397 52 L HA 0.031 nan 4.340 nan 0.000 0.271 52 L C 0.232 177.096 176.870 -0.010 0.000 1.148 52 L CA -0.022 54.813 54.840 -0.007 0.000 0.825 52 L CB 0.527 42.580 42.059 -0.011 0.000 1.117 52 L HN -0.632 7.569 8.230 -0.003 0.027 0.456 53 D N 3.382 123.776 120.400 -0.010 0.000 2.470 53 D HA 0.013 nan 4.640 nan 0.000 0.226 53 D C 0.779 177.071 176.300 -0.014 0.000 1.196 53 D CA -0.923 53.071 54.000 -0.010 0.000 0.979 53 D CB -0.731 40.065 40.800 -0.007 0.000 1.059 53 D HN 0.256 8.621 8.370 -0.008 0.000 0.515 54 L N 4.154 125.366 121.223 -0.019 0.000 2.642 54 L HA -0.220 nan 4.340 nan 0.000 0.236 54 L C 0.459 177.317 176.870 -0.020 0.000 1.169 54 L CA 1.586 56.410 54.840 -0.027 0.000 0.851 54 L CB -0.742 41.295 42.059 -0.036 0.000 0.968 54 L HN -0.142 8.052 8.230 -0.017 0.025 0.453 55 A N -2.267 120.546 122.820 -0.012 0.000 2.169 55 A HA -0.039 nan 4.320 nan 0.000 0.212 55 A C 0.210 177.791 177.584 -0.005 0.000 1.153 55 A CA -0.107 51.926 52.037 -0.006 0.000 0.756 55 A CB 0.501 19.499 19.000 -0.004 0.000 0.813 55 A HN -0.591 7.700 8.150 -0.011 -0.147 0.471 56 D N 0.135 120.531 120.400 -0.008 0.000 2.425 56 D HA -0.133 nan 4.640 nan 0.000 0.247 56 D C 1.151 177.447 176.300 -0.006 0.000 1.147 56 D CA 0.695 54.691 54.000 -0.007 0.000 0.879 56 D CB 1.571 42.365 40.800 -0.009 0.000 1.179 56 D HN -0.558 7.648 8.370 -0.011 0.157 0.456 57 D N 6.070 126.468 120.400 -0.003 0.000 2.170 57 D HA -0.415 nan 4.640 nan 0.000 0.193 57 D C 1.177 177.476 176.300 -0.001 0.000 1.004 57 D CA 3.287 57.288 54.000 0.000 0.000 0.860 57 D CB -0.333 40.468 40.800 0.001 0.000 0.931 57 D HN 0.469 8.838 8.370 -0.002 0.000 0.448 58 S N -0.488 115.209 115.700 -0.005 0.000 2.329 58 S HA -0.175 nan 4.470 nan 0.000 0.215 58 S C 2.359 176.950 174.600 -0.016 0.000 1.031 58 S CA 1.890 60.085 58.200 -0.008 0.000 0.985 58 S CB 0.201 63.395 63.200 -0.010 0.000 0.917 58 S HN -0.806 7.646 8.310 -0.006 -0.146 0.441 59 L N 1.887 123.097 121.223 -0.021 0.000 2.081 59 L HA -0.418 nan 4.340 nan 0.000 0.212 59 L C 2.267 179.106 176.870 -0.051 0.000 1.080 59 L CA 2.625 57.444 54.840 -0.034 0.000 0.754 59 L CB -0.211 41.831 42.059 -0.029 0.000 0.893 59 L HN -0.659 7.781 8.230 -0.017 -0.220 0.433 60 M N -0.799 118.779 119.600 -0.037 0.000 2.116 60 M HA -0.489 nan 4.480 nan 0.000 0.255 60 M C 1.193 177.447 176.300 -0.077 0.000 1.075 60 M CA 3.428 58.704 55.300 -0.040 0.000 1.087 60 M CB 0.020 32.620 32.600 0.000 0.000 1.340 60 M HN 0.048 8.309 8.290 -0.022 0.016 0.402 61 E N -5.103 115.074 120.200 -0.038 0.000 2.474 61 E HA 0.135 nan 4.350 nan 0.000 0.195 61 E C 1.150 177.688 176.600 -0.103 0.000 1.039 61 E CA 0.260 56.657 56.400 -0.006 0.000 0.881 61 E CB 0.370 30.150 29.700 0.134 0.000 0.970 61 E HN -0.603 7.726 8.360 -0.018 0.020 0.486 62 T N 3.306 117.784 114.554 -0.126 0.000 2.720 62 T HA -0.092 nan 4.350 nan 0.000 0.268 62 T C -0.752 173.849 174.700 -0.164 0.000 1.037 62 T CA 6.807 68.839 62.100 -0.114 0.000 1.144 62 T CB -2.222 66.594 68.868 -0.088 0.000 0.864 62 T HN 0.140 8.143 8.240 -0.114 0.168 0.444 63 P HA -0.180 nan 4.420 nan 0.000 0.216 63 P C 1.711 178.904 177.300 -0.179 0.000 1.150 63 P CA 3.438 66.394 63.100 -0.240 0.000 0.837 63 P CB -0.198 31.320 31.700 -0.303 0.000 0.786 64 H N -2.330 116.709 119.070 -0.052 0.000 2.326 64 H HA -0.223 nan 4.556 nan 0.000 0.301 64 H C 2.704 177.994 175.328 -0.063 0.000 1.081 64 H CA 3.648 59.667 56.048 -0.048 0.000 1.334 64 H CB -0.249 29.492 29.762 -0.035 0.000 1.385 64 H HN -0.765 7.146 8.280 -0.587 0.017 0.504 65 R N -0.459 120.064 120.500 0.038 0.000 2.091 65 R HA -0.389 nan 4.340 nan 0.000 0.238 65 R C 2.570 178.818 176.300 -0.086 0.000 1.136 65 R CA 3.678 59.767 56.100 -0.019 0.000 0.959 65 R CB -0.196 30.086 30.300 -0.030 0.000 0.856 65 R HN -0.055 8.233 8.270 0.029 0.000 0.437 66 I N -0.710 119.767 120.570 -0.155 0.000 2.202 66 I HA -0.483 nan 4.170 nan 0.000 0.242 66 I C 1.402 177.277 176.117 -0.402 0.000 1.091 66 I CA 3.734 64.838 61.300 -0.327 0.000 1.368 66 I CB -0.320 37.453 38.000 -0.379 0.000 1.058 66 I HN 0.318 8.447 8.210 -0.135 0.000 0.410 67 A N -0.669 122.019 122.820 -0.221 0.000 1.883 67 A HA -0.422 nan 4.320 nan 0.000 0.217 67 A C 1.532 179.108 177.584 -0.013 0.000 1.186 67 A CA 3.545 55.526 52.037 -0.093 0.000 0.624 67 A CB -1.103 17.898 19.000 0.002 0.000 0.822 67 A HN -0.037 8.020 8.150 -0.156 0.000 0.444 68 K N -1.232 119.160 120.400 -0.013 0.000 2.032 68 K HA -0.356 nan 4.320 nan 0.000 0.209 68 K C 1.976 178.579 176.600 0.005 0.000 1.048 68 K CA 3.050 59.341 56.287 0.008 0.000 0.927 68 K CB -0.057 32.444 32.500 0.001 0.000 0.712 68 K HN -0.336 7.904 8.250 -0.018 0.000 0.441 69 M N -0.063 119.518 119.600 -0.031 0.000 2.065 69 M HA -0.465 nan 4.480 nan 0.000 0.259 69 M C 2.372 178.694 176.300 0.036 0.000 1.069 69 M CA 3.760 59.043 55.300 -0.029 0.000 1.110 69 M CB 0.055 32.618 32.600 -0.062 0.000 1.328 69 M HN -0.193 8.058 8.290 -0.065 0.000 0.405 70 Y N -2.734 117.505 120.300 -0.103 0.000 2.070 70 Y HA -0.398 nan 4.550 nan 0.000 0.280 70 Y C 2.850 178.786 175.900 0.061 0.000 1.148 70 Y CA 1.570 59.632 58.100 -0.063 0.000 1.125 70 Y CB -1.155 37.430 38.460 0.208 0.000 0.975 70 Y HN -0.099 8.220 8.280 0.064 0.000 0.492 71 V N -1.047 119.022 119.914 0.258 0.000 2.307 71 V HA -0.390 nan 4.120 nan 0.000 0.245 71 V C 1.643 177.791 176.094 0.090 0.000 1.045 71 V CA 3.335 65.736 62.300 0.168 0.000 1.024 71 V CB -0.697 31.206 31.823 0.134 0.000 0.651 71 V HN -0.225 8.112 8.190 0.244 0.000 0.449 72 D N -3.224 117.209 120.400 0.055 0.000 2.216 72 D HA 0.067 nan 4.640 nan 0.000 0.208 72 D C 0.795 177.091 176.300 -0.006 0.000 0.960 72 D CA 2.068 56.081 54.000 0.022 0.000 0.861 72 D CB 0.552 41.360 40.800 0.014 0.000 0.985 72 D HN 0.115 8.414 8.370 0.057 0.106 0.493 73 E N -0.775 119.407 120.200 -0.030 0.000 2.799 73 E HA 0.112 nan 4.350 nan 0.000 0.298 73 E C 2.260 178.780 176.600 -0.134 0.000 0.805 73 E CA 0.630 56.987 56.400 -0.072 0.000 1.265 73 E CB 1.022 30.676 29.700 -0.076 0.000 2.052 73 E HN -0.571 7.682 8.360 -0.017 0.097 0.541 74 I N -2.820 117.605 120.570 -0.241 0.000 2.502 74 I HA -0.358 nan 4.170 nan 0.000 0.258 74 I C 0.284 176.131 176.117 -0.451 0.000 1.172 74 I CA 2.912 63.962 61.300 -0.417 0.000 1.430 74 I CB 0.082 37.709 38.000 -0.622 0.000 1.086 74 I HN -0.427 7.652 8.210 -0.219 0.000 0.440 75 F N -4.065 115.804 119.950 -0.136 0.000 2.683 75 F HA 0.407 nan 4.527 nan 0.000 0.306 75 F C 0.790 176.484 175.800 -0.176 0.000 1.102 75 F CA -3.114 54.771 58.000 -0.192 0.000 1.244 75 F CB -0.201 38.677 39.000 -0.204 0.000 1.029 75 F HN -0.652 7.494 8.300 -0.196 0.037 0.545 76 S N 2.664 118.354 115.700 -0.018 0.000 2.465 76 S HA -0.251 nan 4.470 nan 0.000 0.241 76 S C 2.656 177.149 174.600 -0.180 0.000 1.000 76 S CA 3.429 61.598 58.200 -0.051 0.000 0.964 76 S CB -0.756 62.424 63.200 -0.033 0.000 0.763 76 S HN 0.269 8.444 8.310 -0.053 0.104 0.512 77 G N 1.427 110.000 108.800 -0.377 0.000 2.559 77 G HA2 -0.164 nan 3.960 nan 0.000 0.216 77 G HA3 -0.164 nan 3.960 nan 0.000 0.216 77 G C 0.169 174.540 174.900 -0.881 0.000 1.126 77 G CA 1.335 45.834 45.100 -1.003 0.000 0.778 77 G HN 0.277 8.357 8.290 -0.271 0.047 0.543 78 L N -2.429 118.562 121.223 -0.388 0.000 2.395 78 L HA -0.174 nan 4.340 nan 0.000 0.218 78 L C -0.258 176.521 176.870 -0.150 0.000 1.130 78 L CA 0.818 55.513 54.840 -0.241 0.000 0.826 78 L CB 0.038 42.023 42.059 -0.123 0.000 0.941 78 L HN -0.462 7.462 8.230 -0.248 0.157 0.451 79 D N -1.402 118.932 120.400 -0.110 0.000 2.392 79 D HA 0.160 nan 4.640 nan 0.000 0.228 79 D C -0.164 176.207 176.300 0.118 0.000 1.074 79 D CA -1.817 52.200 54.000 0.028 0.000 0.838 79 D CB 0.669 41.498 40.800 0.049 0.000 1.067 79 D HN -0.702 7.427 8.370 -0.146 0.153 0.511 80 Y N 5.342 125.742 120.300 0.167 0.000 2.651 80 Y HA -0.340 nan 4.550 nan 0.000 0.296 80 Y C 0.945 176.907 175.900 0.103 0.000 1.150 80 Y CA 2.192 60.405 58.100 0.187 0.000 1.348 80 Y CB -0.569 37.889 38.460 -0.004 0.000 0.983 80 Y HN 0.588 9.065 8.280 0.328 0.000 0.555 81 A N -0.183 122.751 122.820 0.191 0.000 2.119 81 A HA -0.172 nan 4.320 nan 0.000 0.217 81 A C 0.851 178.501 177.584 0.109 0.000 1.153 81 A CA 2.154 54.263 52.037 0.120 0.000 0.692 81 A CB -0.792 18.259 19.000 0.085 0.000 0.799 81 A HN -0.171 8.307 8.150 0.174 -0.224 0.458 82 N N -2.379 116.412 118.700 0.152 0.000 2.270 82 N HA 0.045 nan 4.740 nan 0.000 0.198 82 N C -0.899 174.629 175.510 0.030 0.000 1.117 82 N CA -0.419 52.713 53.050 0.136 0.000 0.845 82 N CB 0.870 39.475 38.487 0.197 0.000 0.980 82 N HN -0.235 8.107 8.380 0.205 0.161 0.486 83 F N 2.883 122.641 119.950 -0.321 0.000 2.518 83 F HA -0.049 nan 4.527 nan 0.000 0.359 83 F C -1.799 173.767 175.800 -0.389 0.000 1.118 83 F CA -1.773 55.749 58.000 -0.796 0.000 1.287 83 F CB 1.166 39.812 39.000 -0.588 0.000 1.132 83 F HN -0.658 7.524 8.300 0.109 0.184 0.587 84 P HA 0.038 nan 4.420 nan 0.000 0.272 84 P C -1.996 175.188 177.300 -0.193 0.000 1.230 84 P CA -0.654 62.193 63.100 -0.422 0.000 0.788 84 P CB 0.795 32.204 31.700 -0.485 0.000 0.949 85 K N -0.162 120.183 120.400 -0.092 0.000 2.316 85 K HA 0.022 nan 4.320 nan 0.000 0.289 85 K C -0.680 175.904 176.600 -0.025 0.000 1.070 85 K CA -0.279 55.998 56.287 -0.017 0.000 0.928 85 K CB 0.352 32.843 32.500 -0.015 0.000 1.039 85 K HN 0.167 8.355 8.250 -0.102 0.000 0.480 86 I N 3.411 123.993 120.570 0.021 0.000 2.396 86 I HA 0.034 nan 4.170 nan 0.000 0.292 86 I C -0.768 175.358 176.117 0.015 0.000 0.999 86 I CA -0.731 60.578 61.300 0.015 0.000 1.310 86 I CB 1.364 39.403 38.000 0.065 0.000 1.404 86 I HN 0.228 8.476 8.210 0.064 0.000 0.496 87 T N 5.199 119.755 114.554 0.005 0.000 2.841 87 T HA 0.354 nan 4.350 nan 0.000 0.285 87 T C -1.681 173.026 174.700 0.012 0.000 0.991 87 T CA -1.212 60.894 62.100 0.009 0.000 0.966 87 T CB 1.578 70.450 68.868 0.007 0.000 0.962 87 T HN 0.122 8.359 8.240 -0.004 0.000 0.438 88 L N 3.488 124.721 121.223 0.017 0.000 2.362 88 L HA 0.958 nan 4.340 nan 0.000 0.271 88 L C -0.574 176.313 176.870 0.028 0.000 1.002 88 L CA -1.291 53.563 54.840 0.024 0.000 0.818 88 L CB 2.507 44.579 42.059 0.021 0.000 1.298 88 L HN 0.185 8.425 8.230 0.017 0.000 0.420 89 I N -1.671 118.921 120.570 0.038 0.000 2.493 89 I HA 0.445 nan 4.170 nan 0.000 0.298 89 I C -1.029 175.112 176.117 0.040 0.000 0.998 89 I CA -1.879 59.442 61.300 0.035 0.000 1.137 89 I CB 3.044 41.065 38.000 0.035 0.000 1.310 89 I HN 0.888 9.126 8.210 0.047 0.000 0.445 90 E N 4.420 124.639 120.200 0.032 0.000 2.415 90 E HA -0.237 nan 4.350 nan 0.000 0.263 90 E C -0.230 176.391 176.600 0.036 0.000 0.995 90 E CA 0.396 56.815 56.400 0.032 0.000 0.915 90 E CB 0.679 30.394 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 8.070 126.794 118.700 0.041 0.000 3.103 91 N HA -0.049 nan 4.740 nan 0.000 0.305 91 N C 0.507 176.033 175.510 0.027 0.000 1.232 91 N CA -0.919 52.155 53.050 0.040 0.000 1.190 91 N CB -1.139 37.377 38.487 0.049 0.000 1.461 91 N HN 0.237 8.642 8.380 0.042 0.000 0.538 92 K N 3.207 123.621 120.400 0.023 0.000 2.155 92 K HA -0.197 nan 4.320 nan 0.000 0.203 92 K C 0.761 177.369 176.600 0.014 0.000 1.052 92 K CA 2.809 59.107 56.287 0.017 0.000 0.948 92 K CB -0.061 32.448 32.500 0.016 0.000 0.728 92 K HN 0.157 8.357 8.250 0.026 0.065 0.448 93 M N -3.824 115.785 119.600 0.015 0.000 2.629 93 M HA -0.129 nan 4.480 nan 0.000 0.257 93 M C -0.619 175.685 176.300 0.008 0.000 1.071 93 M CA 0.135 55.441 55.300 0.011 0.000 1.077 93 M CB -0.487 32.120 32.600 0.011 0.000 1.423 93 M HN -0.555 7.723 8.290 0.019 0.023 0.508 94 K N -4.316 116.090 120.400 0.010 0.000 3.150 94 K HA -0.393 nan 4.320 nan 0.000 0.267 94 K C -0.538 176.063 176.600 0.001 0.000 1.028 94 K CA -0.009 56.282 56.287 0.007 0.000 0.753 94 K CB -2.677 29.825 32.500 0.005 0.000 1.288 94 K HN -0.552 7.572 8.250 0.014 0.134 0.473 95 V N -0.488 119.425 119.914 -0.000 0.000 2.521 95 V HA -0.126 nan 4.120 nan 0.000 0.286 95 V C 0.020 176.102 176.094 -0.020 0.000 1.034 95 V CA 1.374 63.665 62.300 -0.015 0.000 1.045 95 V CB -0.047 31.761 31.823 -0.026 0.000 0.974 95 V HN -0.281 8.234 8.190 0.007 -0.322 0.480 96 D N 3.584 123.968 120.400 -0.026 0.000 2.540 96 D HA 0.058 nan 4.640 nan 0.000 0.229 96 D C -0.540 175.735 176.300 -0.042 0.000 1.250 96 D CA -0.233 53.751 54.000 -0.028 0.000 0.817 96 D CB 0.744 41.531 40.800 -0.021 0.000 1.060 96 D HN 0.250 8.606 8.370 -0.025 0.000 0.508 97 E N -0.033 120.138 120.200 -0.049 0.000 2.263 97 E HA 0.168 nan 4.350 nan 0.000 0.264 97 E C -1.076 175.483 176.600 -0.070 0.000 0.923 97 E CA -1.434 54.937 56.400 -0.049 0.000 0.802 97 E CB 2.071 31.753 29.700 -0.030 0.000 1.228 97 E HN -0.402 7.870 8.360 -0.051 0.058 0.417 98 M N -1.503 118.077 119.600 -0.035 0.000 2.245 98 M HA 0.203 nan 4.480 nan 0.000 0.344 98 M C -0.490 175.766 176.300 -0.074 0.000 1.170 98 M CA 0.558 55.846 55.300 -0.018 0.000 1.135 98 M CB 0.743 33.465 32.600 0.202 0.000 1.574 98 M HN -0.001 8.280 8.290 -0.015 0.000 0.452 99 V N 4.083 123.861 119.914 -0.226 0.000 2.398 99 V HA 0.310 nan 4.120 nan 0.000 0.286 99 V C -0.972 175.094 176.094 -0.046 0.000 1.026 99 V CA -0.587 61.601 62.300 -0.187 0.000 0.868 99 V CB 0.884 32.485 31.823 -0.371 0.000 0.982 99 V HN 0.704 8.656 8.190 -0.398 0.000 0.443 100 T N 7.837 122.412 114.554 0.035 0.000 2.812 100 T HA 0.482 nan 4.350 nan 0.000 0.282 100 T C -0.948 173.792 174.700 0.067 0.000 0.990 100 T CA -0.752 61.403 62.100 0.092 0.000 0.960 100 T CB 1.060 69.996 68.868 0.113 0.000 0.948 100 T HN 0.196 8.447 8.240 0.018 0.000 0.438 101 V N 8.434 128.401 119.914 0.088 0.000 2.328 101 V HA 0.388 nan 4.120 nan 0.000 0.278 101 V C -1.566 174.552 176.094 0.041 0.000 1.021 101 V CA -1.030 61.304 62.300 0.058 0.000 0.838 101 V CB 0.883 32.751 31.823 0.075 0.000 0.999 101 V HN 1.041 9.303 8.190 0.121 0.000 0.447 102 R N 4.812 125.306 120.500 -0.010 0.000 2.787 102 R HA 0.475 nan 4.340 nan 0.000 0.271 102 R C -0.438 175.846 176.300 -0.028 0.000 0.993 102 R CA -1.296 54.782 56.100 -0.037 0.000 0.993 102 R CB 1.809 32.016 30.300 -0.154 0.000 1.155 102 R HN 0.283 8.538 8.270 -0.026 0.000 0.486 103 D N -2.378 118.017 120.400 -0.009 0.000 2.723 103 D HA -0.343 nan 4.640 nan 0.000 0.236 103 D C -0.191 176.114 176.300 0.009 0.000 1.138 103 D CA 1.551 55.553 54.000 0.004 0.000 0.676 103 D CB -1.402 39.401 40.800 0.005 0.000 1.069 103 D HN 0.168 8.538 8.370 -0.000 0.000 0.430 104 I N -0.432 120.147 120.570 0.016 0.000 2.517 104 I HA -0.138 nan 4.170 nan 0.000 0.285 104 I C 0.416 176.542 176.117 0.015 0.000 1.106 104 I CA 0.547 61.857 61.300 0.018 0.000 1.402 104 I CB 0.381 38.398 38.000 0.028 0.000 1.399 104 I HN 0.115 8.338 8.210 0.021 0.000 0.535 105 T N 9.460 124.020 114.554 0.010 0.000 2.867 105 T HA 0.035 nan 4.350 nan 0.000 0.297 105 T C -0.847 173.857 174.700 0.007 0.000 0.989 105 T CA 1.248 63.352 62.100 0.006 0.000 1.159 105 T CB -0.307 68.561 68.868 0.001 0.000 0.928 105 T HN 0.367 8.612 8.240 0.009 0.000 0.538 106 L N 8.375 129.601 121.223 0.005 0.000 2.441 106 L HA 0.503 nan 4.340 nan 0.000 0.270 106 L C -2.423 174.443 176.870 -0.007 0.000 0.973 106 L CA -0.296 54.547 54.840 0.004 0.000 0.842 106 L CB 3.680 45.747 42.059 0.013 0.000 1.239 106 L HN 0.378 8.610 8.230 0.004 0.000 0.406 107 T N 1.723 116.268 114.554 -0.016 0.000 2.840 107 T HA 0.572 nan 4.350 nan 0.000 0.287 107 T C -1.471 173.206 174.700 -0.037 0.000 0.991 107 T CA -1.791 60.292 62.100 -0.028 0.000 0.964 107 T CB 0.867 69.712 68.868 -0.037 0.000 0.954 107 T HN 0.123 8.354 8.240 -0.016 0.000 0.438 108 S N 3.209 118.887 115.700 -0.037 0.000 2.811 108 S HA 0.654 nan 4.470 nan 0.000 0.311 108 S C -1.876 172.706 174.600 -0.030 0.000 1.152 108 S CA -2.094 56.087 58.200 -0.033 0.000 0.864 108 S CB 1.868 65.061 63.200 -0.011 0.000 1.226 108 S HN 0.740 9.029 8.310 -0.036 0.000 0.541 109 T N 2.793 117.344 114.554 -0.005 0.000 2.848 109 T HA 0.586 nan 4.350 nan 0.000 0.285 109 T C -1.143 173.599 174.700 0.069 0.000 0.995 109 T CA -0.603 61.506 62.100 0.014 0.000 0.970 109 T CB 2.254 71.113 68.868 -0.015 0.000 0.976 109 T HN -0.092 8.154 8.240 0.009 0.000 0.441 110 S N 5.007 120.798 115.700 0.153 0.000 2.528 110 S HA 0.280 nan 4.470 nan 0.000 0.277 110 S C 1.387 176.148 174.600 0.269 0.000 1.297 110 S CA -0.313 58.040 58.200 0.255 0.000 1.052 110 S CB 1.029 64.450 63.200 0.368 0.000 0.917 110 S HN 0.797 9.205 8.310 0.163 0.000 0.492 111 E N 6.384 126.721 120.200 0.228 0.000 2.347 111 E HA -0.234 nan 4.350 nan 0.000 0.196 111 E C 0.779 177.474 176.600 0.159 0.000 1.008 111 E CA 2.096 58.610 56.400 0.189 0.000 0.852 111 E CB -0.225 29.479 29.700 0.006 0.000 0.783 111 E HN 0.521 9.020 8.360 0.231 0.000 0.505 112 H N -2.163 116.971 119.070 0.107 0.000 2.428 112 H HA -0.098 nan 4.556 nan 0.000 0.296 112 H C 0.831 175.976 175.328 -0.305 0.000 1.062 112 H CA 2.545 58.525 56.048 -0.113 0.000 1.350 112 H CB 0.603 30.276 29.762 -0.149 0.000 1.403 112 H HN 0.122 8.612 8.280 0.437 0.052 0.533 113 H N -4.086 115.173 119.070 0.315 0.000 3.398 113 H HA 0.098 nan 4.556 nan 0.000 0.260 113 H C -0.420 175.121 175.328 0.356 0.000 1.189 113 H CA -0.874 55.317 56.048 0.238 0.000 1.145 113 H CB 2.475 32.353 29.762 0.194 0.000 1.599 113 H HN -0.825 7.713 8.280 0.429 0.000 0.615 114 F N -1.173 118.890 119.950 0.188 0.000 3.039 114 F HA -0.379 nan 4.527 nan 0.000 0.287 114 F C -1.511 174.394 175.800 0.175 0.000 0.956 114 F CA 1.190 59.292 58.000 0.169 0.000 0.971 114 F CB -3.061 36.020 39.000 0.137 0.000 0.943 114 F HN -0.233 8.486 8.300 0.698 0.000 0.766 115 V N -2.281 117.819 119.914 0.310 0.000 2.864 115 V HA 0.252 nan 4.120 nan 0.000 0.314 115 V C -0.090 176.097 176.094 0.155 0.000 1.073 115 V CA -1.879 60.549 62.300 0.213 0.000 0.956 115 V CB 3.305 35.265 31.823 0.229 0.000 1.023 115 V HN -0.898 7.498 8.190 0.342 0.000 0.435 116 T N 6.651 121.257 114.554 0.086 0.000 2.933 116 T HA 0.028 nan 4.350 nan 0.000 0.306 116 T C -0.630 174.166 174.700 0.160 0.000 1.045 116 T CA 2.131 64.260 62.100 0.049 0.000 1.143 116 T CB -0.371 68.422 68.868 -0.125 0.000 1.003 116 T HN 0.280 8.547 8.240 0.045 0.000 0.540 117 I N 6.674 127.276 120.570 0.053 0.000 2.410 117 I HA 0.416 nan 4.170 nan 0.000 0.286 117 I C -2.485 173.625 176.117 -0.011 0.000 1.009 117 I CA -0.717 60.547 61.300 -0.061 0.000 1.111 117 I CB 2.597 40.482 38.000 -0.191 0.000 1.262 117 I HN 0.718 8.850 8.210 0.012 0.085 0.443 118 D N 7.982 128.406 120.400 0.040 0.000 2.492 118 D HA 0.768 nan 4.640 nan 0.000 0.248 118 D C -1.650 174.651 176.300 0.001 0.000 1.101 118 D CA -1.696 52.336 54.000 0.053 0.000 0.840 118 D CB 2.929 43.829 40.800 0.168 0.000 1.209 118 D HN 0.431 8.824 8.370 0.038 0.000 0.524 119 G N 3.349 112.143 108.800 -0.010 0.000 2.706 119 G HA2 0.668 nan 3.960 nan 0.000 0.307 119 G HA3 0.668 nan 3.960 nan 0.000 0.307 119 G C -3.007 171.891 174.900 -0.004 0.000 1.307 119 G CA 0.232 45.323 45.100 -0.015 0.000 0.790 119 G HN 0.749 9.035 8.290 -0.007 0.000 0.503 120 K N -1.857 118.542 120.400 -0.002 0.000 2.468 120 K HA 0.758 nan 4.320 nan 0.000 0.252 120 K C -2.149 174.462 176.600 0.018 0.000 0.932 120 K CA -1.290 55.001 56.287 0.007 0.000 0.794 120 K CB 4.806 37.306 32.500 0.001 0.000 1.241 120 K HN 0.732 8.979 8.250 -0.005 0.000 0.428 121 A N 3.038 125.875 122.820 0.028 0.000 2.325 121 A HA 0.882 nan 4.320 nan 0.000 0.333 121 A C -1.796 175.820 177.584 0.054 0.000 1.155 121 A CA -2.017 50.047 52.037 0.045 0.000 0.814 121 A CB 2.830 21.859 19.000 0.049 0.000 1.206 121 A HN 0.700 8.864 8.150 0.025 0.000 0.482 122 T N 3.581 118.186 114.554 0.084 0.000 2.847 122 T HA 0.611 nan 4.350 nan 0.000 0.291 122 T C -1.734 173.081 174.700 0.191 0.000 0.998 122 T CA -0.082 62.086 62.100 0.114 0.000 0.967 122 T CB 1.239 70.156 68.868 0.081 0.000 0.954 122 T HN 0.485 8.783 8.240 0.097 0.000 0.441 123 V N 6.828 126.830 119.914 0.147 0.000 2.555 123 V HA 0.951 nan 4.120 nan 0.000 0.302 123 V C -2.333 173.827 176.094 0.109 0.000 1.038 123 V CA -1.794 60.559 62.300 0.089 0.000 0.887 123 V CB 3.239 35.095 31.823 0.055 0.000 0.991 123 V HN 0.819 9.082 8.190 0.121 0.000 0.434 124 A N 5.141 127.933 122.820 -0.048 0.000 2.539 124 A HA 1.114 nan 4.320 nan 0.000 0.296 124 A C -3.023 174.521 177.584 -0.067 0.000 1.073 124 A CA -1.222 50.809 52.037 -0.010 0.000 0.700 124 A CB 3.596 22.610 19.000 0.022 0.000 1.296 124 A HN 0.442 8.437 8.150 -0.258 0.000 0.405 125 Y N -3.544 116.764 120.300 0.014 0.000 2.624 125 Y HA 0.765 nan 4.550 nan 0.000 0.334 125 Y C -3.032 173.006 175.900 0.229 0.000 1.155 125 Y CA -1.907 56.274 58.100 0.135 0.000 1.046 125 Y CB 2.724 41.209 38.460 0.042 0.000 1.316 125 Y HN 0.524 8.835 8.280 0.052 0.000 0.457 126 I N 1.486 122.199 120.570 0.239 0.000 2.307 126 I HA 0.355 nan 4.170 nan 0.000 0.289 126 I C -1.958 174.215 176.117 0.093 0.000 1.021 126 I CA -3.276 58.041 61.300 0.028 0.000 1.224 126 I CB 0.586 38.595 38.000 0.016 0.000 1.376 126 I HN -0.142 8.341 8.210 0.455 0.000 0.470 127 P HA -0.113 nan 4.420 nan 0.000 0.264 127 P C -1.987 175.380 177.300 0.111 0.000 1.183 127 P CA 0.255 63.442 63.100 0.146 0.000 0.763 127 P CB 0.421 32.149 31.700 0.048 0.000 0.807 128 K N 5.046 125.524 120.400 0.131 0.000 3.784 128 K HA 0.023 nan 4.320 nan 0.000 0.226 128 K C 0.322 176.961 176.600 0.064 0.000 1.180 128 K CA 0.469 56.803 56.287 0.078 0.000 1.557 128 K CB 1.275 33.819 32.500 0.073 0.000 2.225 128 K HN 0.222 8.578 8.250 0.178 0.000 0.479 129 D N -2.056 118.379 120.400 0.059 0.000 2.249 129 D HA 0.160 nan 4.640 nan 0.000 0.205 129 D C -0.759 175.573 176.300 0.053 0.000 0.962 129 D CA 1.697 55.724 54.000 0.046 0.000 0.860 129 D CB 1.248 42.069 40.800 0.034 0.000 0.955 129 D HN 0.367 8.773 8.370 0.060 0.000 0.505 130 S N -3.839 111.904 115.700 0.073 0.000 2.627 130 S HA 0.624 nan 4.470 nan 0.000 0.283 130 S C -1.535 173.145 174.600 0.133 0.000 1.127 130 S CA -1.181 57.066 58.200 0.078 0.000 0.863 130 S CB 3.279 66.511 63.200 0.053 0.000 1.121 130 S HN -0.591 7.769 8.310 0.084 0.000 0.479 131 V N 0.403 120.394 119.914 0.128 0.000 2.417 131 V HA 0.492 nan 4.120 nan 0.000 0.291 131 V C -1.250 174.927 176.094 0.137 0.000 1.024 131 V CA -1.213 61.205 62.300 0.196 0.000 0.861 131 V CB 1.785 33.692 31.823 0.139 0.000 0.985 131 V HN 0.726 8.971 8.190 0.091 0.000 0.436 132 I N 7.442 128.092 120.570 0.134 0.000 2.581 132 I HA 0.321 nan 4.170 nan 0.000 0.288 132 I C -0.224 175.931 176.117 0.064 0.000 1.047 132 I CA -1.036 60.281 61.300 0.029 0.000 1.374 132 I CB 2.400 40.333 38.000 -0.111 0.000 1.423 132 I HN -0.102 8.262 8.210 0.257 0.000 0.549 133 G N 6.111 114.930 108.800 0.032 0.000 2.313 133 G HA2 -0.071 nan 3.960 nan 0.000 0.250 133 G HA3 -0.071 nan 3.960 nan 0.000 0.250 133 G C 0.932 175.853 174.900 0.035 0.000 1.281 133 G CA -0.365 44.755 45.100 0.033 0.000 0.917 133 G HN 0.012 8.312 8.290 0.016 0.000 0.501 134 L N 3.671 124.924 121.223 0.050 0.000 2.034 134 L HA -0.584 nan 4.340 nan 0.000 0.217 134 L C 1.868 178.754 176.870 0.027 0.000 1.077 134 L CA 3.244 58.116 54.840 0.053 0.000 0.769 134 L CB -0.223 41.865 42.059 0.048 0.000 0.890 134 L HN 0.295 8.557 8.230 0.053 0.000 0.435 135 S N -3.316 112.391 115.700 0.011 0.000 2.419 135 S HA -0.322 nan 4.470 nan 0.000 0.233 135 S C 2.006 176.594 174.600 -0.020 0.000 1.016 135 S CA 2.522 60.720 58.200 -0.004 0.000 0.974 135 S CB -0.555 62.639 63.200 -0.010 0.000 0.786 135 S HN -0.058 8.260 8.310 0.012 0.000 0.492 136 K N 1.521 121.905 120.400 -0.026 0.000 2.147 136 K HA -0.236 nan 4.320 nan 0.000 0.205 136 K C 2.152 178.721 176.600 -0.053 0.000 1.049 136 K CA 1.963 58.216 56.287 -0.056 0.000 0.936 136 K CB -0.900 31.569 32.500 -0.052 0.000 0.722 136 K HN -0.363 7.755 8.250 -0.014 0.124 0.446 137 I N -0.475 120.082 120.570 -0.022 0.000 2.226 137 I HA -0.530 nan 4.170 nan 0.000 0.245 137 I C 1.586 177.707 176.117 0.006 0.000 1.100 137 I CA 3.728 65.024 61.300 -0.007 0.000 1.374 137 I CB -0.580 37.432 38.000 0.021 0.000 1.057 137 I HN -0.478 7.709 8.210 -0.009 0.017 0.413 138 N N -0.213 118.489 118.700 0.003 0.000 2.084 138 N HA -0.319 nan 4.740 nan 0.000 0.190 138 N C 2.295 177.800 175.510 -0.008 0.000 1.030 138 N CA 3.782 56.835 53.050 0.005 0.000 0.849 138 N CB -0.168 38.319 38.487 0.000 0.000 1.012 138 N HN -0.755 7.540 8.380 0.001 0.085 0.423 139 R N -0.007 120.468 120.500 -0.041 0.000 2.083 139 R HA -0.322 nan 4.340 nan 0.000 0.237 139 R C 2.493 178.737 176.300 -0.094 0.000 1.137 139 R CA 3.508 59.560 56.100 -0.081 0.000 0.951 139 R CB -0.155 30.066 30.300 -0.132 0.000 0.851 139 R HN 0.075 8.319 8.270 -0.043 0.000 0.434 140 I N -0.630 119.878 120.570 -0.104 0.000 2.208 140 I HA -0.485 nan 4.170 nan 0.000 0.245 140 I C 1.839 178.079 176.117 0.206 0.000 1.097 140 I CA 4.229 65.509 61.300 -0.033 0.000 1.363 140 I CB -0.312 37.713 38.000 0.042 0.000 1.051 140 I HN 0.195 8.344 8.210 -0.101 0.000 0.413 141 V N -0.026 119.976 119.914 0.147 0.000 2.255 141 V HA -0.583 nan 4.120 nan 0.000 0.247 141 V C 1.956 178.136 176.094 0.144 0.000 1.051 141 V CA 4.598 66.997 62.300 0.165 0.000 1.018 141 V CB -0.887 30.988 31.823 0.088 0.000 0.641 141 V HN -0.275 7.964 8.190 0.082 0.000 0.445 142 Q N -0.432 119.412 119.800 0.073 0.000 2.181 142 Q HA -0.394 nan 4.340 nan 0.000 0.205 142 Q C 2.114 178.127 176.000 0.022 0.000 0.980 142 Q CA 3.157 58.979 55.803 0.032 0.000 0.862 142 Q CB -0.019 28.721 28.738 0.003 0.000 0.905 142 Q HN -0.224 8.077 8.270 0.051 0.000 0.429 143 F N 1.541 121.397 119.950 -0.157 0.000 2.046 143 F HA -0.407 nan 4.527 nan 0.000 0.297 143 F C 2.095 177.717 175.800 -0.298 0.000 1.123 143 F CA 3.643 61.455 58.000 -0.314 0.000 1.199 143 F CB 0.027 38.688 39.000 -0.565 0.000 0.972 143 F HN -0.078 8.197 8.300 0.115 0.094 0.474 144 F N -2.754 117.172 119.950 -0.040 0.000 2.365 144 F HA -0.359 nan 4.527 nan 0.000 0.300 144 F C 0.824 176.546 175.800 -0.130 0.000 1.090 144 F CA 2.884 60.803 58.000 -0.135 0.000 1.408 144 F CB -0.608 38.431 39.000 0.065 0.000 1.060 144 F HN -0.467 7.953 8.300 0.199 0.000 0.534 145 A N -3.312 119.546 122.820 0.063 0.000 1.968 145 A HA -0.147 nan 4.320 nan 0.000 0.217 145 A C 1.356 178.913 177.584 -0.045 0.000 1.169 145 A CA 1.626 53.675 52.037 0.020 0.000 0.638 145 A CB 0.021 19.033 19.000 0.020 0.000 0.812 145 A HN -0.347 7.747 8.150 0.093 0.112 0.446 146 Q N -1.576 118.151 119.800 -0.121 0.000 3.223 146 Q HA -0.058 nan 4.340 nan 0.000 0.299 146 Q C -1.380 174.561 176.000 -0.097 0.000 1.385 146 Q CA -0.673 55.050 55.803 -0.134 0.000 0.942 146 Q CB -2.150 26.481 28.738 -0.179 0.000 1.748 146 Q HN -0.408 7.651 8.270 -0.156 0.117 0.523 147 R N -0.979 119.521 120.500 0.001 0.000 2.716 147 R HA 0.298 nan 4.340 nan 0.000 0.271 147 R C -3.176 173.123 176.300 -0.001 0.000 1.028 147 R CA -2.636 53.469 56.100 0.010 0.000 0.883 147 R CB 2.289 32.526 30.300 -0.107 0.000 1.250 147 R HN -0.191 8.016 8.270 0.003 0.065 0.465 148 P HA -0.034 nan 4.420 nan 0.000 0.275 148 P C -1.758 175.495 177.300 -0.078 0.000 1.276 148 P CA 0.046 62.986 63.100 -0.266 0.000 0.782 148 P CB 0.295 31.692 31.700 -0.505 0.000 0.851 149 Q N 4.259 124.066 119.800 0.013 0.000 2.486 149 Q HA 0.435 nan 4.340 nan 0.000 0.274 149 Q C -1.518 174.563 176.000 0.134 0.000 1.076 149 Q CA -1.932 53.908 55.803 0.062 0.000 0.872 149 Q CB 4.610 33.387 28.738 0.065 0.000 1.383 149 Q HN 0.936 9.116 8.270 0.028 0.107 0.478 150 V N 1.100 121.096 119.914 0.136 0.000 2.524 150 V HA 0.206 nan 4.120 nan 0.000 0.297 150 V C 0.258 176.436 176.094 0.139 0.000 1.035 150 V CA -0.905 61.502 62.300 0.179 0.000 0.867 150 V CB 2.251 34.173 31.823 0.165 0.000 1.004 150 V HN 0.238 8.488 8.190 0.100 0.000 0.426 151 Q N 7.771 127.679 119.800 0.179 0.000 2.156 151 Q HA -0.438 nan 4.340 nan 0.000 0.211 151 Q C 1.337 177.392 176.000 0.092 0.000 0.995 151 Q CA 3.913 59.802 55.803 0.144 0.000 0.877 151 Q CB 0.123 28.990 28.738 0.215 0.000 0.920 151 Q HN 0.673 9.095 8.270 0.253 0.000 0.416 152 E N -2.442 117.807 120.200 0.081 0.000 2.118 152 E HA -0.320 nan 4.350 nan 0.000 0.195 152 E C 2.516 179.140 176.600 0.039 0.000 0.992 152 E CA 3.486 59.918 56.400 0.053 0.000 0.804 152 E CB -0.825 28.902 29.700 0.045 0.000 0.741 152 E HN 0.483 8.888 8.360 0.092 0.010 0.458 153 R N -0.795 119.732 120.500 0.046 0.000 2.075 153 R HA -0.166 nan 4.340 nan 0.000 0.226 153 R C 2.090 178.395 176.300 0.009 0.000 1.114 153 R CA 2.598 58.714 56.100 0.028 0.000 0.972 153 R CB 0.077 30.401 30.300 0.040 0.000 0.869 153 R HN -0.376 7.817 8.270 0.065 0.117 0.437 154 L N -0.850 120.392 121.223 0.031 0.000 2.013 154 L HA -0.423 nan 4.340 nan 0.000 0.212 154 L C 1.614 178.474 176.870 -0.018 0.000 1.073 154 L CA 3.644 58.499 54.840 0.024 0.000 0.753 154 L CB -0.514 41.579 42.059 0.058 0.000 0.890 154 L HN 0.178 8.440 8.230 0.053 0.000 0.432 155 T N 1.051 115.606 114.554 0.002 0.000 2.652 155 T HA -0.426 nan 4.350 nan 0.000 0.267 155 T C 2.357 177.027 174.700 -0.049 0.000 1.039 155 T CA 4.903 66.998 62.100 -0.008 0.000 1.153 155 T CB -0.719 68.159 68.868 0.018 0.000 0.863 155 T HN -0.108 8.146 8.240 0.025 0.000 0.428 156 Q N 0.710 120.481 119.800 -0.047 0.000 2.061 156 Q HA -0.382 nan 4.340 nan 0.000 0.204 156 Q C 2.350 178.273 176.000 -0.128 0.000 0.984 156 Q CA 3.450 59.213 55.803 -0.066 0.000 0.846 156 Q CB -0.769 27.945 28.738 -0.040 0.000 0.902 156 Q HN -0.555 7.700 8.270 -0.024 0.000 0.421 157 Q N -0.341 119.344 119.800 -0.192 0.000 2.061 157 Q HA -0.322 nan 4.340 nan 0.000 0.204 157 Q C 2.606 178.272 176.000 -0.556 0.000 0.984 157 Q CA 3.211 58.773 55.803 -0.402 0.000 0.846 157 Q CB -0.053 28.366 28.738 -0.533 0.000 0.902 157 Q HN -0.020 8.167 8.270 -0.139 0.000 0.421 158 I N -0.201 120.117 120.570 -0.420 0.000 2.163 158 I HA -0.535 nan 4.170 nan 0.000 0.243 158 I C 1.889 177.920 176.117 -0.144 0.000 1.085 158 I CA 3.774 64.929 61.300 -0.243 0.000 1.347 158 I CB -0.337 37.622 38.000 -0.068 0.000 1.044 158 I HN -0.198 7.828 8.210 -0.305 0.000 0.408 159 L N -0.268 120.880 121.223 -0.125 0.000 1.971 159 L HA -0.413 nan 4.340 nan 0.000 0.215 159 L C 1.684 178.506 176.870 -0.081 0.000 1.072 159 L CA 3.725 58.506 54.840 -0.097 0.000 0.758 159 L CB -0.346 41.661 42.059 -0.087 0.000 0.889 159 L HN -0.312 7.843 8.230 -0.125 0.000 0.433 160 I N -1.894 118.621 120.570 -0.091 0.000 2.179 160 I HA -0.658 nan 4.170 nan 0.000 0.242 160 I C 1.635 177.737 176.117 -0.025 0.000 1.088 160 I CA 4.306 65.570 61.300 -0.059 0.000 1.357 160 I CB -0.640 37.322 38.000 -0.063 0.000 1.051 160 I HN -0.228 7.912 8.210 -0.117 0.000 0.409 161 A N 0.070 122.873 122.820 -0.029 0.000 1.917 161 A HA -0.351 nan 4.320 nan 0.000 0.219 161 A C 2.094 179.745 177.584 0.113 0.000 1.182 161 A CA 3.374 55.490 52.037 0.133 0.000 0.633 161 A CB -0.933 18.242 19.000 0.292 0.000 0.819 161 A HN 0.218 8.286 8.150 -0.137 0.000 0.448 162 L N -2.434 118.809 121.223 0.034 0.000 2.023 162 L HA -0.493 nan 4.340 nan 0.000 0.205 162 L C 2.310 179.156 176.870 -0.040 0.000 1.073 162 L CA 3.125 57.951 54.840 -0.024 0.000 0.745 162 L CB -0.308 41.704 42.059 -0.078 0.000 0.900 162 L HN -0.083 8.149 8.230 0.002 -0.001 0.435 163 Q N -1.591 118.191 119.800 -0.029 0.000 2.112 163 Q HA -0.479 nan 4.340 nan 0.000 0.206 163 Q C 2.859 178.856 176.000 -0.005 0.000 0.987 163 Q CA 3.631 59.425 55.803 -0.014 0.000 0.858 163 Q CB -0.220 28.512 28.738 -0.009 0.000 0.905 163 Q HN 0.211 8.461 8.270 -0.034 0.000 0.420 164 T N 2.055 116.611 114.554 0.003 0.000 2.643 164 T HA -0.206 nan 4.350 nan 0.000 0.264 164 T C 2.345 177.051 174.700 0.009 0.000 1.045 164 T CA 4.272 66.376 62.100 0.007 0.000 1.155 164 T CB -0.441 68.436 68.868 0.014 0.000 0.863 164 T HN -0.006 8.238 8.240 0.006 -0.000 0.420 165 L N -0.644 120.593 121.223 0.024 0.000 2.046 165 L HA -0.289 nan 4.340 nan 0.000 0.208 165 L C 1.928 178.792 176.870 -0.010 0.000 1.077 165 L CA 2.783 57.637 54.840 0.023 0.000 0.747 165 L CB -0.064 42.030 42.059 0.060 0.000 0.896 165 L HN -0.336 7.919 8.230 0.043 0.000 0.432 166 L N -5.540 115.658 121.223 -0.042 0.000 2.395 166 L HA -0.039 nan 4.340 nan 0.000 0.218 166 L C 0.999 177.870 176.870 0.002 0.000 1.130 166 L CA 0.346 55.155 54.840 -0.052 0.000 0.826 166 L CB 0.211 42.190 42.059 -0.134 0.000 0.941 166 L HN 0.079 8.280 8.230 -0.049 0.000 0.451 167 G N -1.353 107.451 108.800 0.005 0.000 2.246 167 G HA2 -0.403 nan 3.960 nan 0.000 0.273 167 G HA3 -0.403 nan 3.960 nan 0.000 0.273 167 G C -1.347 173.571 174.900 0.030 0.000 1.055 167 G CA 0.665 45.775 45.100 0.016 0.000 0.851 167 G HN -0.406 7.849 8.290 -0.002 0.034 0.500 168 T N -2.020 112.555 114.554 0.037 0.000 2.894 168 T HA 0.211 nan 4.350 nan 0.000 0.309 168 T C -2.339 172.394 174.700 0.055 0.000 1.208 168 T CA -1.066 61.069 62.100 0.058 0.000 1.016 168 T CB 2.976 71.907 68.868 0.104 0.000 1.192 168 T HN -0.715 7.539 8.240 0.024 0.000 0.491 169 N N -0.973 117.762 118.700 0.058 0.000 2.373 169 N HA -0.021 nan 4.740 nan 0.000 0.181 169 N C -0.327 175.247 175.510 0.107 0.000 1.082 169 N CA 0.322 53.406 53.050 0.057 0.000 0.885 169 N CB 0.496 39.007 38.487 0.039 0.000 0.977 169 N HN 0.346 8.758 8.380 0.054 0.000 0.462 170 N N 0.849 119.641 118.700 0.153 0.000 2.971 170 N HA -0.023 nan 4.740 nan 0.000 0.294 170 N C -2.151 173.615 175.510 0.427 0.000 1.210 170 N CA 0.397 53.627 53.050 0.299 0.000 1.157 170 N CB -1.140 37.460 38.487 0.189 0.000 1.450 170 N HN -0.113 8.284 8.380 0.124 0.058 0.527 171 V N 0.347 120.387 119.914 0.210 0.000 2.925 171 V HA 0.780 nan 4.120 nan 0.000 0.311 171 V C -2.473 173.332 176.094 -0.482 0.000 1.104 171 V CA -1.222 61.010 62.300 -0.114 0.000 0.954 171 V CB 4.468 36.253 31.823 -0.064 0.000 1.022 171 V HN -0.084 8.184 8.190 0.189 0.036 0.427 172 A N 3.826 126.127 122.820 -0.866 0.000 2.486 172 A HA 0.934 nan 4.320 nan 0.000 0.300 172 A C -2.710 174.498 177.584 -0.627 0.000 1.048 172 A CA -1.179 50.263 52.037 -0.993 0.000 0.696 172 A CB 3.449 21.197 19.000 -2.087 0.000 1.278 172 A HN 0.556 8.230 8.150 -0.793 0.000 0.405 173 V N 1.035 120.778 119.914 -0.285 0.000 2.760 173 V HA 0.734 nan 4.120 nan 0.000 0.309 173 V C -2.030 174.137 176.094 0.122 0.000 1.077 173 V CA -0.993 61.284 62.300 -0.038 0.000 0.910 173 V CB 3.506 35.305 31.823 -0.041 0.000 1.008 173 V HN 0.714 8.755 8.190 -0.250 0.000 0.424 174 S N 3.672 119.500 115.700 0.212 0.000 2.547 174 S HA 0.909 nan 4.470 nan 0.000 0.281 174 S C -2.135 172.527 174.600 0.102 0.000 1.118 174 S CA -1.354 56.954 58.200 0.180 0.000 0.947 174 S CB 2.303 65.627 63.200 0.206 0.000 1.053 174 S HN 0.464 8.903 8.310 0.214 0.000 0.482 175 I N 5.324 125.937 120.570 0.071 0.000 2.533 175 I HA 0.497 nan 4.170 nan 0.000 0.290 175 I C -2.748 173.394 176.117 0.041 0.000 1.056 175 I CA -0.673 60.657 61.300 0.051 0.000 1.057 175 I CB 4.014 42.044 38.000 0.049 0.000 1.240 175 I HN 1.011 9.266 8.210 0.074 0.000 0.423 176 D N 6.862 127.276 120.400 0.023 0.000 2.391 176 D HA 0.749 nan 4.640 nan 0.000 0.245 176 D C -2.573 173.729 176.300 0.004 0.000 1.069 176 D CA -1.370 52.637 54.000 0.012 0.000 0.831 176 D CB 3.557 44.351 40.800 -0.011 0.000 1.204 176 D HN 0.349 8.730 8.370 0.019 0.000 0.503 177 A N 3.525 126.353 122.820 0.013 0.000 2.606 177 A HA 0.852 nan 4.320 nan 0.000 0.293 177 A C -2.704 174.874 177.584 -0.010 0.000 1.082 177 A CA -0.875 51.147 52.037 -0.025 0.000 0.685 177 A CB 4.250 23.199 19.000 -0.086 0.000 1.284 177 A HN 0.822 8.997 8.150 0.041 0.000 0.408 178 V N 0.289 120.159 119.914 -0.074 0.000 2.417 178 V HA 0.368 nan 4.120 nan 0.000 0.291 178 V C -1.173 174.826 176.094 -0.157 0.000 1.024 178 V CA -1.025 61.221 62.300 -0.090 0.000 0.861 178 V CB 1.825 33.541 31.823 -0.179 0.000 0.985 178 V HN 0.519 8.547 8.190 -0.083 0.112 0.436 179 H N 6.943 125.950 119.070 -0.105 0.000 2.594 179 H HA 0.394 nan 4.556 nan 0.000 0.304 179 H C 0.644 175.920 175.328 -0.086 0.000 1.068 179 H CA -0.723 55.311 56.048 -0.023 0.000 1.308 179 H CB 0.897 30.660 29.762 0.003 0.000 1.409 179 H HN 0.427 8.808 8.280 0.169 0.000 0.460 180 Y N 4.875 125.222 120.300 0.079 0.000 2.571 180 Y HA -0.224 nan 4.550 nan 0.000 0.294 180 Y C 1.276 177.199 175.900 0.039 0.000 1.141 180 Y CA 3.450 61.579 58.100 0.048 0.000 1.308 180 Y CB -0.311 38.165 38.460 0.027 0.000 1.002 180 Y HN 0.725 9.234 8.280 0.382 0.000 0.551 181 C N -4.611 114.795 119.300 0.177 0.000 2.573 181 C HA 0.179 nan 4.460 nan 0.000 0.273 181 C C 0.227 175.198 174.990 -0.033 0.000 1.346 181 C CA -0.018 59.021 59.018 0.034 0.000 1.702 181 C CB -2.066 25.728 27.740 0.090 0.000 1.751 181 C HN 0.199 8.522 8.230 0.240 0.050 0.583 182 V N 1.025 120.942 119.914 0.006 0.000 3.250 182 V HA 0.070 nan 4.120 nan 0.000 0.240 182 V C 1.059 177.125 176.094 -0.047 0.000 1.275 182 V CA 2.164 64.444 62.300 -0.033 0.000 1.206 182 V CB 1.060 32.863 31.823 -0.033 0.000 0.976 182 V HN -0.217 7.799 8.190 0.036 0.196 0.467 183 K N 0.815 121.172 120.400 -0.072 0.000 2.044 183 K HA -0.112 nan 4.320 nan 0.000 0.204 183 K C 1.389 177.981 176.600 -0.013 0.000 1.045 183 K CA 3.029 59.257 56.287 -0.098 0.000 0.951 183 K CB 0.435 32.764 32.500 -0.285 0.000 0.738 183 K HN -0.037 8.098 8.250 -0.078 0.068 0.443 184 A N -2.505 120.357 122.820 0.070 0.000 2.168 184 A HA -0.099 nan 4.320 nan 0.000 0.215 184 A C -0.784 176.830 177.584 0.051 0.000 1.152 184 A CA 1.458 53.567 52.037 0.119 0.000 0.716 184 A CB 0.494 19.632 19.000 0.229 0.000 0.794 184 A HN -0.107 7.982 8.150 0.095 0.119 0.465 185 R N -6.328 114.179 120.500 0.011 0.000 2.835 185 R HA 0.032 nan 4.340 nan 0.000 0.271 185 R C -0.669 175.605 176.300 -0.044 0.000 1.013 185 R CA -0.371 55.719 56.100 -0.016 0.000 0.876 185 R CB 1.196 31.482 30.300 -0.024 0.000 1.348 185 R HN -0.842 7.384 8.270 0.002 0.045 0.453 186 G N 1.574 110.347 108.800 -0.045 0.000 2.595 186 G HA2 -0.352 nan 3.960 nan 0.000 0.297 186 G HA3 -0.352 nan 3.960 nan 0.000 0.297 186 G C -0.247 174.637 174.900 -0.026 0.000 1.181 186 G CA 1.176 46.250 45.100 -0.043 0.000 0.963 186 G HN 0.262 8.532 8.290 -0.034 0.000 0.541 187 I N 4.877 125.429 120.570 -0.030 0.000 3.111 187 I HA -0.103 nan 4.170 nan 0.000 0.272 187 I C -0.569 175.535 176.117 -0.022 0.000 1.268 187 I CA -0.493 60.793 61.300 -0.023 0.000 1.467 187 I CB 0.224 38.209 38.000 -0.025 0.000 1.087 187 I HN 0.095 8.282 8.210 -0.038 0.000 0.467 188 R N -1.469 119.016 120.500 -0.025 0.000 3.251 188 R HA -0.338 nan 4.340 nan 0.000 0.249 188 R C -1.155 175.130 176.300 -0.026 0.000 0.949 188 R CA 0.600 56.688 56.100 -0.021 0.000 0.645 188 R CB -2.539 27.756 30.300 -0.009 0.000 1.065 188 R HN -0.516 7.613 8.270 -0.030 0.123 0.452 189 D N -0.601 119.777 120.400 -0.036 0.000 2.365 189 D HA 0.114 nan 4.640 nan 0.000 0.237 189 D C 0.097 176.367 176.300 -0.051 0.000 1.190 189 D CA -0.438 53.540 54.000 -0.038 0.000 0.867 189 D CB 0.796 41.573 40.800 -0.039 0.000 1.050 189 D HN -0.393 7.952 8.370 -0.040 0.000 0.491 190 A N 5.680 128.475 122.820 -0.041 0.000 2.119 190 A HA -0.069 nan 4.320 nan 0.000 0.217 190 A C 0.689 178.242 177.584 -0.052 0.000 1.153 190 A CA 2.274 54.282 52.037 -0.049 0.000 0.692 190 A CB 0.091 19.076 19.000 -0.025 0.000 0.799 190 A HN 0.254 8.387 8.150 -0.029 0.000 0.458 191 T N -5.405 109.124 114.554 -0.042 0.000 3.000 191 T HA 0.160 nan 4.350 nan 0.000 0.248 191 T C 0.830 175.508 174.700 -0.038 0.000 1.034 191 T CA -0.381 61.698 62.100 -0.035 0.000 1.060 191 T CB 0.226 69.082 68.868 -0.021 0.000 0.983 191 T HN -0.327 8.099 8.240 -0.037 -0.208 0.482 192 S N 5.166 120.842 115.700 -0.040 0.000 2.579 192 S HA -0.075 nan 4.470 nan 0.000 0.275 192 S C -0.466 174.115 174.600 -0.031 0.000 1.345 192 S CA 0.522 58.702 58.200 -0.033 0.000 1.031 192 S CB 0.941 64.121 63.200 -0.033 0.000 0.892 192 S HN -0.376 8.195 8.310 -0.042 -0.287 0.529 193 A N 1.317 124.128 122.820 -0.015 0.000 2.539 193 A HA 0.450 nan 4.320 nan 0.000 0.296 193 A C -1.325 176.273 177.584 0.022 0.000 1.073 193 A CA -0.330 51.711 52.037 0.005 0.000 0.700 193 A CB 2.679 21.671 19.000 -0.014 0.000 1.296 193 A HN 0.023 8.163 8.150 -0.016 0.000 0.405 194 T N 3.006 117.600 114.554 0.066 0.000 2.829 194 T HA 0.338 nan 4.350 nan 0.000 0.280 194 T C -1.000 173.736 174.700 0.060 0.000 0.999 194 T CA -0.414 61.721 62.100 0.060 0.000 0.983 194 T CB 1.875 70.792 68.868 0.083 0.000 0.968 194 T HN 0.559 8.862 8.240 0.106 0.000 0.446 195 T N 6.629 121.206 114.554 0.038 0.000 2.812 195 T HA 0.665 nan 4.350 nan 0.000 0.282 195 T C -1.011 173.715 174.700 0.044 0.000 0.990 195 T CA -0.436 61.686 62.100 0.037 0.000 0.960 195 T CB 1.328 70.208 68.868 0.019 0.000 0.948 195 T HN 0.312 8.568 8.240 0.027 0.000 0.438 196 T N 2.057 116.644 114.554 0.055 0.000 2.893 196 T HA 0.573 nan 4.350 nan 0.000 0.291 196 T C -2.011 172.730 174.700 0.070 0.000 1.028 196 T CA -1.606 60.528 62.100 0.058 0.000 0.995 196 T CB 2.258 71.161 68.868 0.059 0.000 1.051 196 T HN 0.705 8.979 8.240 0.057 0.000 0.470 197 T N -1.988 112.612 114.554 0.076 0.000 2.916 197 T HA 0.764 nan 4.350 nan 0.000 0.305 197 T C -1.296 173.446 174.700 0.070 0.000 1.119 197 T CA -1.670 60.492 62.100 0.104 0.000 1.008 197 T CB 2.425 71.392 68.868 0.166 0.000 1.129 197 T HN -0.168 8.111 8.240 0.066 0.000 0.480 198 S N 3.143 118.868 115.700 0.041 0.000 2.707 198 S HA 0.427 nan 4.470 nan 0.000 0.303 198 S C -1.405 173.170 174.600 -0.042 0.000 1.132 198 S CA -0.442 57.760 58.200 0.003 0.000 1.046 198 S CB 2.134 65.324 63.200 -0.017 0.000 1.004 198 S HN 0.787 9.123 8.310 0.044 0.000 0.483 199 L N 4.378 125.592 121.223 -0.015 0.000 2.317 199 L HA 0.745 nan 4.340 nan 0.000 0.281 199 L C -0.898 175.977 176.870 0.008 0.000 1.024 199 L CA -1.047 53.775 54.840 -0.031 0.000 0.810 199 L CB 2.082 44.179 42.059 0.064 0.000 1.240 199 L HN 0.546 8.786 8.230 0.017 0.000 0.427 200 G N -0.425 108.388 108.800 0.023 0.000 2.481 200 G HA2 0.431 nan 3.960 nan 0.000 0.315 200 G HA3 0.431 nan 3.960 nan 0.000 0.315 200 G C -1.230 173.762 174.900 0.154 0.000 1.231 200 G CA -1.478 43.660 45.100 0.063 0.000 0.968 200 G HN 0.322 8.599 8.290 -0.022 0.000 0.482 201 G N 1.609 110.464 108.800 0.092 0.000 2.634 201 G HA2 -0.480 nan 3.960 nan 0.000 0.309 201 G HA3 -0.480 nan 3.960 nan 0.000 0.309 201 G C 1.192 176.114 174.900 0.037 0.000 1.265 201 G CA 0.929 46.070 45.100 0.069 0.000 0.998 201 G HN -0.081 8.245 8.290 0.060 0.000 0.551 202 L N 2.404 123.600 121.223 -0.045 0.000 2.129 202 L HA -0.422 nan 4.340 nan 0.000 0.212 202 L C 2.515 179.280 176.870 -0.175 0.000 1.087 202 L CA 2.813 57.557 54.840 -0.160 0.000 0.757 202 L CB -0.149 41.734 42.059 -0.293 0.000 0.896 202 L HN 0.175 8.782 8.230 -0.040 -0.400 0.434 203 F N -3.572 116.352 119.950 -0.043 0.000 2.494 203 F HA -0.375 nan 4.527 nan 0.000 0.298 203 F C 1.234 177.019 175.800 -0.026 0.000 1.106 203 F CA 3.251 61.221 58.000 -0.049 0.000 1.452 203 F CB -0.644 38.271 39.000 -0.142 0.000 1.085 203 F HN -0.538 7.762 8.300 0.045 0.026 0.569 204 K N -2.341 118.129 120.400 0.117 0.000 2.344 204 K HA 0.022 nan 4.320 nan 0.000 0.200 204 K C 2.226 178.837 176.600 0.017 0.000 1.132 204 K CA 1.629 57.957 56.287 0.070 0.000 0.935 204 K CB 1.151 33.688 32.500 0.062 0.000 1.089 204 K HN -0.184 7.948 8.250 0.093 0.174 0.496 205 S N 1.341 117.039 115.700 -0.002 0.000 2.335 205 S HA -0.204 nan 4.470 nan 0.000 0.216 205 S C 0.589 175.160 174.600 -0.048 0.000 1.032 205 S CA 3.045 61.231 58.200 -0.024 0.000 1.000 205 S CB 0.241 63.424 63.200 -0.028 0.000 0.928 205 S HN -0.086 8.228 8.310 0.007 0.000 0.434 206 S N 1.781 117.438 115.700 -0.073 0.000 2.422 206 S HA 0.028 nan 4.470 nan 0.000 0.283 206 S C 0.160 174.692 174.600 -0.113 0.000 1.163 206 S CA -0.919 57.226 58.200 -0.092 0.000 1.054 206 S CB 0.398 63.529 63.200 -0.115 0.000 0.967 206 S HN -0.375 7.772 8.310 -0.083 0.113 0.499 207 Q N 9.548 129.267 119.800 -0.134 0.000 2.226 207 Q HA -0.360 nan 4.340 nan 0.000 0.204 207 Q C 1.378 177.232 176.000 -0.243 0.000 0.975 207 Q CA 3.236 58.883 55.803 -0.260 0.000 0.866 207 Q CB -0.083 28.509 28.738 -0.242 0.000 0.915 207 Q HN 0.789 8.996 8.270 -0.103 0.000 0.440 208 N N -0.626 118.007 118.700 -0.112 0.000 2.039 208 N HA -0.234 nan 4.740 nan 0.000 0.193 208 N C 1.829 177.325 175.510 -0.025 0.000 1.044 208 N CA 3.307 56.330 53.050 -0.045 0.000 0.847 208 N CB -0.274 38.190 38.487 -0.038 0.000 1.030 208 N HN -0.363 7.923 8.380 -0.099 0.034 0.422 209 T N 3.476 117.984 114.554 -0.076 0.000 2.708 209 T HA -0.316 nan 4.350 nan 0.000 0.266 209 T C 1.793 176.522 174.700 0.048 0.000 1.037 209 T CA 4.254 66.290 62.100 -0.107 0.000 1.146 209 T CB -0.426 68.246 68.868 -0.326 0.000 0.865 209 T HN -0.621 7.555 8.240 -0.106 0.000 0.435 210 R N 1.431 121.959 120.500 0.046 0.000 2.112 210 R HA -0.510 nan 4.340 nan 0.000 0.242 210 R C 1.946 178.441 176.300 0.325 0.000 1.137 210 R CA 3.800 60.018 56.100 0.196 0.000 0.944 210 R CB -0.089 30.217 30.300 0.010 0.000 0.857 210 R HN 0.213 8.452 8.270 -0.052 0.000 0.435 211 H N -1.929 117.233 119.070 0.154 0.000 2.423 211 H HA -0.213 nan 4.556 nan 0.000 0.297 211 H C 2.729 178.131 175.328 0.123 0.000 1.075 211 H CA 2.294 58.413 56.048 0.119 0.000 1.342 211 H CB 0.032 29.836 29.762 0.070 0.000 1.395 211 H HN -0.226 8.054 8.280 -0.000 0.000 0.530 212 E N 0.218 120.572 120.200 0.258 0.000 2.110 212 E HA -0.398 nan 4.350 nan 0.000 0.193 212 E C 2.234 178.985 176.600 0.252 0.000 0.988 212 E CA 2.844 59.365 56.400 0.203 0.000 0.804 212 E CB -0.182 29.615 29.700 0.162 0.000 0.745 212 E HN -0.513 7.897 8.360 0.224 0.084 0.458 213 F N 1.105 121.188 119.950 0.222 0.000 2.098 213 F HA -0.286 nan 4.527 nan 0.000 0.294 213 F C 1.079 176.972 175.800 0.155 0.000 1.107 213 F CA 2.788 60.923 58.000 0.226 0.000 1.234 213 F CB 0.397 39.595 39.000 0.330 0.000 1.002 213 F HN -0.428 8.167 8.300 0.501 0.005 0.472 214 L N -2.696 118.521 121.223 -0.010 0.000 2.079 214 L HA -0.489 nan 4.340 nan 0.000 0.210 214 L C 2.672 179.457 176.870 -0.141 0.000 1.081 214 L CA 2.862 57.617 54.840 -0.142 0.000 0.752 214 L CB -0.568 41.554 42.059 0.104 0.000 0.896 214 L HN -0.007 8.427 8.230 0.340 0.000 0.433 215 R N 0.180 120.655 120.500 -0.043 0.000 2.096 215 R HA -0.250 nan 4.340 nan 0.000 0.235 215 R C 1.020 177.295 176.300 -0.041 0.000 1.127 215 R CA 2.779 58.858 56.100 -0.034 0.000 0.968 215 R CB -0.069 30.241 30.300 0.016 0.000 0.861 215 R HN 0.241 8.419 8.270 0.037 0.113 0.440 216 A N -3.366 119.426 122.820 -0.048 0.000 2.119 216 A HA -0.033 nan 4.320 nan 0.000 0.217 216 A C -0.779 176.805 177.584 0.000 0.000 1.153 216 A CA 0.760 52.809 52.037 0.020 0.000 0.692 216 A CB 0.071 19.087 19.000 0.027 0.000 0.799 216 A HN -0.371 7.641 8.150 -0.056 0.104 0.458 217 V N -2.052 117.737 119.914 -0.208 0.000 2.740 217 V HA -0.176 nan 4.120 nan 0.000 0.303 217 V C 0.140 176.218 176.094 -0.027 0.000 1.054 217 V CA 0.523 62.712 62.300 -0.185 0.000 1.106 217 V CB -0.591 31.031 31.823 -0.336 0.000 0.957 217 V HN -0.834 7.006 8.190 -0.302 0.169 0.486 218 R N 6.235 126.768 120.500 0.054 0.000 1.181 218 R HA -0.364 nan 4.340 nan 0.000 0.422 218 R C -1.968 174.385 176.300 0.088 0.000 1.335 218 R CA 0.285 56.415 56.100 0.050 0.000 1.047 218 R CB -0.386 29.889 30.300 -0.041 0.000 3.189 218 R HN 0.636 8.932 8.270 0.044 0.000 0.504 219 H N 4.755 123.814 119.070 -0.017 0.000 3.017 219 H HA 0.128 nan 4.556 nan 0.000 0.340 219 H C -1.487 173.864 175.328 0.039 0.000 1.014 219 H CA -1.120 54.954 56.048 0.043 0.000 1.341 219 H CB 2.473 32.252 29.762 0.028 0.000 1.739 219 H HN 0.378 8.738 8.280 0.133 0.000 0.506 220 H N 3.799 122.897 119.070 0.047 0.000 2.929 220 H HA -0.082 nan 4.556 nan 0.000 0.317 220 H C 0.455 175.812 175.328 0.049 0.000 1.031 220 H CA 0.739 56.806 56.048 0.032 0.000 1.466 220 H CB 0.431 30.195 29.762 0.004 0.000 1.482 220 H HN 0.329 8.823 8.280 0.356 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 0.076 0.000 0.885 221 N CB 0.000 38.535 38.487 0.081 0.000 1.341 221 N HN 0.000 8.406 8.380 0.044 0.000 0.667