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_D 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 31.701 31.700 0.001 0.000 0.726 2 S N -1.316 114.388 115.700 0.007 0.000 6.434 2 S HA 0.071 nan 4.470 nan 0.000 0.095 2 S C -1.367 173.242 174.600 0.015 0.000 1.248 2 S CA 0.045 58.253 58.200 0.012 0.000 1.312 2 S CB 0.596 63.802 63.200 0.010 0.000 1.909 2 S HN -0.402 7.910 8.310 0.004 0.000 0.583 3 L N 3.159 124.385 121.223 0.004 0.000 2.371 3 L HA 0.160 nan 4.340 nan 0.000 0.272 3 L C -0.268 176.595 176.870 -0.012 0.000 1.124 3 L CA -0.155 54.684 54.840 -0.002 0.000 0.816 3 L CB 0.823 42.861 42.059 -0.035 0.000 1.129 3 L HN -0.178 8.049 8.230 -0.004 0.000 0.448 4 S N 3.247 118.943 115.700 -0.006 0.000 2.614 4 S HA 0.082 nan 4.470 nan 0.000 0.265 4 S C 0.756 175.333 174.600 -0.038 0.000 1.303 4 S CA -0.453 57.744 58.200 -0.004 0.000 1.000 4 S CB 1.173 64.392 63.200 0.033 0.000 0.935 4 S HN 0.165 8.481 8.310 0.008 0.000 0.551 5 K N 2.774 123.159 120.400 -0.025 0.000 2.074 5 K HA -0.424 nan 4.320 nan 0.000 0.209 5 K C 2.272 178.832 176.600 -0.066 0.000 1.048 5 K CA 3.824 60.088 56.287 -0.038 0.000 0.926 5 K CB -0.388 32.101 32.500 -0.019 0.000 0.713 5 K HN 0.608 8.852 8.250 -0.010 0.000 0.444 6 E N -1.347 118.824 120.200 -0.048 0.000 2.051 6 E HA -0.282 nan 4.350 nan 0.000 0.192 6 E C 2.024 178.438 176.600 -0.311 0.000 0.991 6 E CA 3.038 59.395 56.400 -0.071 0.000 0.799 6 E CB -0.889 28.863 29.700 0.086 0.000 0.748 6 E HN 0.171 8.513 8.360 -0.012 0.011 0.449 7 A N -0.873 121.696 122.820 -0.418 0.000 1.883 7 A HA -0.324 nan 4.320 nan 0.000 0.217 7 A C 2.045 179.361 177.584 -0.447 0.000 1.186 7 A CA 3.017 54.630 52.037 -0.706 0.000 0.624 7 A CB -0.961 17.857 19.000 -0.304 0.000 0.822 7 A HN -0.372 7.655 8.150 -0.204 0.000 0.444 8 A N -1.299 121.366 122.820 -0.258 0.000 1.865 8 A HA -0.342 nan 4.320 nan 0.000 0.217 8 A C 1.984 179.467 177.584 -0.168 0.000 1.191 8 A CA 3.073 55.001 52.037 -0.182 0.000 0.623 8 A CB -0.851 18.084 19.000 -0.109 0.000 0.826 8 A HN -0.152 7.878 8.150 -0.201 0.000 0.444 9 L N -1.935 119.200 121.223 -0.147 0.000 1.990 9 L HA -0.524 nan 4.340 nan 0.000 0.213 9 L C 2.387 179.194 176.870 -0.106 0.000 1.072 9 L CA 3.364 58.139 54.840 -0.108 0.000 0.755 9 L CB -0.482 41.532 42.059 -0.075 0.000 0.889 9 L HN 0.053 8.198 8.230 -0.141 0.000 0.432 10 V N -1.299 118.537 119.914 -0.130 0.000 2.295 10 V HA -0.533 nan 4.120 nan 0.000 0.246 10 V C 1.968 178.071 176.094 0.014 0.000 1.049 10 V CA 4.600 66.890 62.300 -0.017 0.000 1.024 10 V CB -1.053 30.777 31.823 0.012 0.000 0.648 10 V HN 0.254 8.316 8.190 -0.212 0.000 0.447 11 H N -0.211 118.691 119.070 -0.281 0.000 2.319 11 H HA -0.453 nan 4.556 nan 0.000 0.299 11 H C 1.945 177.159 175.328 -0.190 0.000 1.092 11 H CA 3.807 59.605 56.048 -0.416 0.000 1.302 11 H CB -0.141 29.044 29.762 -0.961 0.000 1.373 11 H HN 0.114 8.245 8.280 -0.248 0.000 0.497 12 E N -0.956 119.033 120.200 -0.352 0.000 2.058 12 E HA -0.477 nan 4.350 nan 0.000 0.194 12 E C 2.274 178.751 176.600 -0.206 0.000 0.997 12 E CA 3.031 59.242 56.400 -0.315 0.000 0.801 12 E CB -0.151 29.442 29.700 -0.177 0.000 0.746 12 E HN -0.003 8.225 8.360 -0.219 0.000 0.450 13 A N -0.151 122.595 122.820 -0.123 0.000 1.917 13 A HA -0.278 nan 4.320 nan 0.000 0.219 13 A C 2.289 179.835 177.584 -0.062 0.000 1.182 13 A CA 3.187 55.182 52.037 -0.070 0.000 0.633 13 A CB -0.778 18.202 19.000 -0.034 0.000 0.819 13 A HN -0.005 8.078 8.150 -0.112 0.000 0.448 14 L N -2.369 118.826 121.223 -0.046 0.000 2.017 14 L HA -0.427 nan 4.340 nan 0.000 0.208 14 L C 2.339 179.178 176.870 -0.052 0.000 1.073 14 L CA 3.195 58.030 54.840 -0.009 0.000 0.745 14 L CB -0.344 41.781 42.059 0.109 0.000 0.894 14 L HN -0.088 8.120 8.230 -0.036 0.000 0.432 15 V N -0.947 118.879 119.914 -0.146 0.000 2.287 15 V HA -0.484 nan 4.120 nan 0.000 0.248 15 V C 2.664 178.699 176.094 -0.097 0.000 1.053 15 V CA 3.954 66.164 62.300 -0.150 0.000 1.027 15 V CB -1.232 30.418 31.823 -0.288 0.000 0.646 15 V HN -0.053 7.992 8.190 -0.242 0.000 0.447 16 A N 0.427 123.186 122.820 -0.102 0.000 1.908 16 A HA -0.278 nan 4.320 nan 0.000 0.218 16 A C 1.550 179.106 177.584 -0.046 0.000 1.181 16 A CA 3.014 55.010 52.037 -0.069 0.000 0.627 16 A CB -0.424 18.537 19.000 -0.066 0.000 0.818 16 A HN 0.505 8.576 8.150 -0.131 0.000 0.445 17 R N -3.365 117.111 120.500 -0.041 0.000 2.275 17 R HA 0.042 nan 4.340 nan 0.000 0.199 17 R C 0.026 176.314 176.300 -0.020 0.000 0.989 17 R CA -0.777 55.307 56.100 -0.027 0.000 1.016 17 R CB 0.008 30.294 30.300 -0.024 0.000 0.918 17 R HN -0.201 8.041 8.270 -0.048 0.000 0.473 18 G N -2.550 106.237 108.800 -0.022 0.000 2.160 18 G HA2 -0.335 nan 3.960 nan 0.000 0.244 18 G HA3 -0.335 nan 3.960 nan 0.000 0.244 18 G C -0.018 174.883 174.900 0.002 0.000 1.022 18 G CA 0.568 45.661 45.100 -0.011 0.000 0.741 18 G HN -0.374 7.704 8.290 -0.033 0.191 0.508 19 L N -2.188 119.038 121.223 0.004 0.000 2.667 19 L HA 0.187 nan 4.340 nan 0.000 0.232 19 L C -0.758 176.142 176.870 0.050 0.000 1.138 19 L CA -0.827 54.022 54.840 0.015 0.000 0.921 19 L CB 0.258 42.313 42.059 -0.007 0.000 1.180 19 L HN -0.190 8.011 8.230 -0.004 0.027 0.487 20 E N -2.243 118.001 120.200 0.074 0.000 2.392 20 E HA -0.056 nan 4.350 nan 0.000 0.259 20 E C 0.020 176.692 176.600 0.120 0.000 1.108 20 E CA -0.104 56.385 56.400 0.149 0.000 0.916 20 E CB 1.010 30.817 29.700 0.178 0.000 0.989 20 E HN -0.575 7.755 8.360 0.046 0.057 0.432 21 T N 4.969 119.610 114.554 0.146 0.000 2.916 21 T HA 0.157 nan 4.350 nan 0.000 0.303 21 T C -1.853 172.882 174.700 0.060 0.000 1.025 21 T CA -0.620 61.528 62.100 0.079 0.000 1.142 21 T CB -0.321 68.580 68.868 0.055 0.000 0.947 21 T HN 0.251 8.618 8.240 0.212 0.000 0.544 22 P HA -0.071 nan 4.420 nan 0.000 0.258 22 P C -1.451 175.851 177.300 0.004 0.000 1.214 22 P CA 0.473 63.579 63.100 0.009 0.000 0.872 22 P CB -0.196 31.494 31.700 -0.016 0.000 0.890 23 L N 2.955 124.194 121.223 0.027 0.000 2.381 23 L HA 0.317 nan 4.340 nan 0.000 0.268 23 L C -0.335 176.546 176.870 0.019 0.000 0.997 23 L CA -0.621 54.232 54.840 0.021 0.000 0.818 23 L CB 2.532 44.621 42.059 0.051 0.000 1.310 23 L HN 0.002 8.258 8.230 0.045 0.000 0.416 24 R N 3.328 123.829 120.500 0.002 0.000 2.407 24 R HA 0.429 nan 4.340 nan 0.000 0.303 24 R C -1.893 174.405 176.300 -0.002 0.000 0.981 24 R CA -2.623 53.474 56.100 -0.005 0.000 0.905 24 R CB 0.341 30.629 30.300 -0.021 0.000 1.099 24 R HN 0.230 8.496 8.270 -0.006 0.000 0.459 25 P HA 0.053 nan 4.420 nan 0.000 0.267 25 P C -1.769 175.521 177.300 -0.017 0.000 1.200 25 P CA -1.180 61.919 63.100 -0.001 0.000 0.772 25 P CB -0.085 31.613 31.700 -0.002 0.000 0.855 26 P HA -0.129 nan 4.420 nan 0.000 0.243 26 P C -0.024 177.252 177.300 -0.041 0.000 1.134 26 P CA 0.349 63.445 63.100 -0.007 0.000 1.109 26 P CB -0.571 31.139 31.700 0.016 0.000 1.140 27 V N 4.274 124.133 119.914 -0.092 0.000 2.311 27 V HA -0.360 nan 4.120 nan 0.000 0.259 27 V C 0.541 176.369 176.094 -0.444 0.000 1.086 27 V CA 2.015 64.163 62.300 -0.253 0.000 1.078 27 V CB -0.430 31.254 31.823 -0.232 0.000 0.668 27 V HN 0.683 8.836 8.190 -0.062 0.000 0.452 28 H N -5.061 114.022 119.070 0.021 0.000 3.046 28 H HA 0.197 nan 4.556 nan 0.000 0.361 28 H C -1.331 174.009 175.328 0.021 0.000 1.235 28 H CA -1.456 54.604 56.048 0.019 0.000 1.146 28 H CB 2.492 32.266 29.762 0.020 0.000 1.859 28 H HN -0.587 7.675 8.280 0.006 0.021 0.548 29 E N 2.722 123.021 120.200 0.164 0.000 1.800 29 E HA -0.112 nan 4.350 nan 0.000 0.262 29 E C -0.868 175.780 176.600 0.079 0.000 1.219 29 E CA 0.358 56.812 56.400 0.091 0.000 1.051 29 E CB -0.905 28.834 29.700 0.064 0.000 1.074 29 E HN 0.308 8.779 8.360 0.186 0.000 0.433 30 M N 3.889 123.537 119.600 0.081 0.000 2.363 30 M HA 0.110 nan 4.480 nan 0.000 0.343 30 M C -0.335 175.996 176.300 0.053 0.000 1.165 30 M CA -0.682 54.658 55.300 0.067 0.000 1.046 30 M CB 1.827 34.475 32.600 0.080 0.000 1.648 30 M HN -0.292 8.031 8.290 0.083 0.017 0.452 31 D N 2.979 123.405 120.400 0.042 0.000 2.362 31 D HA 0.096 nan 4.640 nan 0.000 0.242 31 D C 0.333 176.658 176.300 0.043 0.000 1.132 31 D CA 0.339 54.361 54.000 0.036 0.000 0.907 31 D CB 0.921 41.737 40.800 0.027 0.000 1.195 31 D HN -0.084 8.310 8.370 0.039 0.000 0.429 32 N N 1.617 120.342 118.700 0.042 0.000 2.289 32 N HA -0.367 nan 4.740 nan 0.000 0.184 32 N C 1.875 177.413 175.510 0.046 0.000 1.016 32 N CA 3.308 56.387 53.050 0.049 0.000 0.872 32 N CB -0.174 38.341 38.487 0.047 0.000 0.973 32 N HN 0.552 8.954 8.380 0.037 0.000 0.433 33 E N -1.861 118.359 120.200 0.033 0.000 2.058 33 E HA -0.310 nan 4.350 nan 0.000 0.194 33 E C 2.215 178.833 176.600 0.029 0.000 0.997 33 E CA 4.177 60.591 56.400 0.025 0.000 0.801 33 E CB -0.411 29.297 29.700 0.014 0.000 0.746 33 E HN 0.601 8.959 8.360 0.030 0.020 0.450 34 T N -3.207 111.366 114.554 0.032 0.000 2.904 34 T HA -0.127 nan 4.350 nan 0.000 0.267 34 T C 2.214 176.944 174.700 0.050 0.000 1.059 34 T CA 3.245 65.365 62.100 0.034 0.000 1.137 34 T CB -0.833 68.054 68.868 0.031 0.000 0.879 34 T HN -0.659 7.515 8.240 0.032 0.085 0.467 35 R N 1.703 122.240 120.500 0.063 0.000 2.073 35 R HA -0.361 nan 4.340 nan 0.000 0.234 35 R C 2.174 178.528 176.300 0.091 0.000 1.134 35 R CA 3.821 59.972 56.100 0.084 0.000 0.952 35 R CB -0.193 30.161 30.300 0.091 0.000 0.850 35 R HN -0.005 8.229 8.270 0.058 0.071 0.433 36 K N -0.405 120.041 120.400 0.076 0.000 2.002 36 K HA -0.363 nan 4.320 nan 0.000 0.209 36 K C 2.463 179.101 176.600 0.065 0.000 1.048 36 K CA 3.579 59.910 56.287 0.074 0.000 0.930 36 K CB -0.217 32.317 32.500 0.056 0.000 0.714 36 K HN 0.359 8.541 8.250 0.067 0.108 0.438 37 S N 0.071 115.800 115.700 0.048 0.000 2.383 37 S HA -0.293 nan 4.470 nan 0.000 0.229 37 S C 2.198 176.810 174.600 0.021 0.000 1.030 37 S CA 3.439 61.662 58.200 0.039 0.000 1.002 37 S CB -0.650 62.562 63.200 0.020 0.000 0.829 37 S HN -0.186 8.149 8.310 0.041 0.000 0.467 38 L N 1.567 122.806 121.223 0.027 0.000 2.056 38 L HA -0.304 nan 4.340 nan 0.000 0.207 38 L C 2.005 178.895 176.870 0.033 0.000 1.078 38 L CA 3.024 57.862 54.840 -0.004 0.000 0.749 38 L CB -0.378 41.716 42.059 0.057 0.000 0.901 38 L HN -0.273 7.977 8.230 0.045 0.007 0.433 39 I N -0.738 119.910 120.570 0.130 0.000 2.226 39 I HA -0.599 nan 4.170 nan 0.000 0.245 39 I C 1.708 177.885 176.117 0.099 0.000 1.100 39 I CA 4.188 65.601 61.300 0.188 0.000 1.374 39 I CB -0.459 37.647 38.000 0.176 0.000 1.057 39 I HN 0.193 8.474 8.210 0.118 0.000 0.413 40 A N -1.332 121.515 122.820 0.045 0.000 1.972 40 A HA -0.253 nan 4.320 nan 0.000 0.219 40 A C 2.107 179.678 177.584 -0.021 0.000 1.169 40 A CA 3.373 55.415 52.037 0.009 0.000 0.635 40 A CB -1.103 17.942 19.000 0.076 0.000 0.810 40 A HN 0.641 8.825 8.150 0.057 0.000 0.446 41 G N -1.290 107.477 108.800 -0.055 0.000 2.433 41 G HA2 -0.366 nan 3.960 nan 0.000 0.216 41 G HA3 -0.366 nan 3.960 nan 0.000 0.216 41 G C 1.359 176.188 174.900 -0.118 0.000 1.186 41 G CA 2.228 47.252 45.100 -0.127 0.000 0.779 41 G HN -0.149 8.012 8.290 -0.046 0.101 0.543 42 H N 2.579 121.659 119.070 0.016 0.000 2.387 42 H HA -0.180 nan 4.556 nan 0.000 0.299 42 H C 2.629 177.960 175.328 0.005 0.000 1.099 42 H CA 3.319 59.377 56.048 0.017 0.000 1.315 42 H CB -0.194 29.590 29.762 0.035 0.000 1.380 42 H HN -0.329 7.830 8.280 -0.202 0.000 0.513 43 M N -1.258 118.405 119.600 0.105 0.000 2.117 43 M HA -0.275 nan 4.480 nan 0.000 0.262 43 M C 2.390 178.689 176.300 -0.003 0.000 1.065 43 M CA 2.027 57.346 55.300 0.031 0.000 1.114 43 M CB -1.588 30.991 32.600 -0.034 0.000 1.361 43 M HN 0.277 8.561 8.290 0.104 0.068 0.408 44 T N 2.813 117.350 114.554 -0.028 0.000 2.684 44 T HA -0.384 nan 4.350 nan 0.000 0.267 44 T C 2.302 176.995 174.700 -0.011 0.000 1.036 44 T CA 5.228 67.303 62.100 -0.042 0.000 1.148 44 T CB -0.808 68.029 68.868 -0.052 0.000 0.863 44 T HN 0.213 8.434 8.240 -0.033 0.000 0.436 45 E N 1.200 121.408 120.200 0.012 0.000 2.031 45 E HA -0.317 nan 4.350 nan 0.000 0.193 45 E C 2.279 178.898 176.600 0.030 0.000 0.994 45 E CA 2.969 59.386 56.400 0.029 0.000 0.800 45 E CB -0.600 29.138 29.700 0.064 0.000 0.752 45 E HN -0.460 7.842 8.360 0.014 0.067 0.447 46 I N 0.334 120.929 120.570 0.042 0.000 2.163 46 I HA -0.577 nan 4.170 nan 0.000 0.243 46 I C 2.288 178.416 176.117 0.019 0.000 1.085 46 I CA 3.895 65.215 61.300 0.034 0.000 1.347 46 I CB -0.151 37.875 38.000 0.044 0.000 1.044 46 I HN 0.106 8.351 8.210 0.059 0.000 0.408 47 M N -2.066 117.539 119.600 0.007 0.000 2.149 47 M HA -0.536 nan 4.480 nan 0.000 0.261 47 M C 2.371 178.670 176.300 -0.002 0.000 1.064 47 M CA 4.203 59.502 55.300 -0.003 0.000 1.102 47 M CB -0.346 32.241 32.600 -0.021 0.000 1.369 47 M HN 0.098 8.391 8.290 0.006 0.000 0.408 48 Q N -0.688 119.111 119.800 -0.002 0.000 2.119 48 Q HA -0.239 nan 4.340 nan 0.000 0.201 48 Q C 3.272 179.275 176.000 0.005 0.000 0.972 48 Q CA 2.928 58.731 55.803 -0.000 0.000 0.847 48 Q CB -0.036 28.701 28.738 -0.001 0.000 0.903 48 Q HN -0.174 8.017 8.270 -0.002 0.078 0.433 49 L N -0.510 120.718 121.223 0.010 0.000 2.275 49 L HA -0.272 nan 4.340 nan 0.000 0.215 49 L C 1.331 178.207 176.870 0.010 0.000 1.119 49 L CA 2.733 57.580 54.840 0.012 0.000 0.790 49 L CB -0.088 41.980 42.059 0.016 0.000 0.919 49 L HN 0.120 8.276 8.230 0.012 0.082 0.443 50 L N -4.621 116.607 121.223 0.010 0.000 2.592 50 L HA 0.002 nan 4.340 nan 0.000 0.227 50 L C -0.199 176.674 176.870 0.006 0.000 1.127 50 L CA 0.008 54.853 54.840 0.009 0.000 0.884 50 L CB 0.147 42.213 42.059 0.011 0.000 1.065 50 L HN -0.582 7.493 8.230 0.009 0.161 0.457 51 N N -3.716 114.986 118.700 0.004 0.000 2.818 51 N HA -0.323 nan 4.740 nan 0.000 0.250 51 N C -0.550 174.960 175.510 -0.001 0.000 1.108 51 N CA 1.125 54.176 53.050 0.002 0.000 0.745 51 N CB -1.715 36.774 38.487 0.003 0.000 1.104 51 N HN -0.188 7.987 8.380 0.004 0.208 0.557 52 L N -0.351 120.870 121.223 -0.003 0.000 2.380 52 L HA 0.019 nan 4.340 nan 0.000 0.273 52 L C 0.219 177.084 176.870 -0.009 0.000 1.138 52 L CA 0.022 54.858 54.840 -0.006 0.000 0.832 52 L CB 0.476 42.530 42.059 -0.009 0.000 1.124 52 L HN -0.547 7.658 8.230 -0.002 0.024 0.454 53 D N 3.767 124.162 120.400 -0.008 0.000 2.470 53 D HA -0.003 nan 4.640 nan 0.000 0.226 53 D C 0.768 177.059 176.300 -0.013 0.000 1.196 53 D CA -0.844 53.151 54.000 -0.009 0.000 0.979 53 D CB -0.706 40.091 40.800 -0.006 0.000 1.059 53 D HN 0.275 8.641 8.370 -0.007 0.000 0.515 54 L N 4.255 125.467 121.223 -0.018 0.000 2.549 54 L HA -0.218 nan 4.340 nan 0.000 0.230 54 L C 0.461 177.320 176.870 -0.019 0.000 1.162 54 L CA 1.566 56.390 54.840 -0.026 0.000 0.834 54 L CB -0.681 41.357 42.059 -0.035 0.000 0.947 54 L HN -0.153 8.043 8.230 -0.016 0.024 0.452 55 A N -2.364 120.449 122.820 -0.011 0.000 2.169 55 A HA -0.029 nan 4.320 nan 0.000 0.212 55 A C 0.090 177.671 177.584 -0.005 0.000 1.153 55 A CA -0.151 51.883 52.037 -0.006 0.000 0.756 55 A CB 0.489 19.487 19.000 -0.003 0.000 0.813 55 A HN -0.571 7.728 8.150 -0.010 -0.155 0.471 56 D N 0.063 120.459 120.400 -0.008 0.000 2.417 56 D HA -0.136 nan 4.640 nan 0.000 0.250 56 D C 1.033 177.329 176.300 -0.006 0.000 1.166 56 D CA 0.675 54.671 54.000 -0.006 0.000 0.881 56 D CB 1.543 42.338 40.800 -0.008 0.000 1.164 56 D HN -0.556 7.648 8.370 -0.010 0.159 0.467 57 D N 6.183 126.581 120.400 -0.002 0.000 2.170 57 D HA -0.420 nan 4.640 nan 0.000 0.193 57 D C 1.229 177.528 176.300 -0.000 0.000 1.004 57 D CA 3.355 57.355 54.000 0.001 0.000 0.860 57 D CB -0.395 40.406 40.800 0.001 0.000 0.931 57 D HN 0.497 8.866 8.370 -0.002 0.000 0.448 58 S N -0.075 115.622 115.700 -0.005 0.000 2.329 58 S HA -0.138 nan 4.470 nan 0.000 0.215 58 S C 2.128 176.719 174.600 -0.015 0.000 1.031 58 S CA 2.432 60.627 58.200 -0.008 0.000 0.985 58 S CB 0.354 63.548 63.200 -0.009 0.000 0.917 58 S HN -0.758 7.693 8.310 -0.005 -0.143 0.441 59 L N 1.739 122.950 121.223 -0.020 0.000 2.129 59 L HA -0.389 nan 4.340 nan 0.000 0.212 59 L C 2.502 179.342 176.870 -0.051 0.000 1.087 59 L CA 2.532 57.352 54.840 -0.033 0.000 0.757 59 L CB -0.278 41.764 42.059 -0.028 0.000 0.896 59 L HN -0.645 7.813 8.230 -0.016 -0.238 0.434 60 M N -0.626 118.952 119.600 -0.036 0.000 2.116 60 M HA -0.474 nan 4.480 nan 0.000 0.255 60 M C 1.144 177.396 176.300 -0.081 0.000 1.075 60 M CA 3.486 58.762 55.300 -0.040 0.000 1.087 60 M CB 0.030 32.631 32.600 0.001 0.000 1.340 60 M HN 0.103 8.359 8.290 -0.022 0.020 0.402 61 E N -5.159 115.017 120.200 -0.039 0.000 2.474 61 E HA 0.132 nan 4.350 nan 0.000 0.195 61 E C 1.119 177.653 176.600 -0.110 0.000 1.039 61 E CA 0.262 56.656 56.400 -0.010 0.000 0.881 61 E CB 0.302 30.087 29.700 0.142 0.000 0.970 61 E HN -0.521 7.812 8.360 -0.017 0.017 0.486 62 T N 3.306 117.783 114.554 -0.129 0.000 2.720 62 T HA -0.096 nan 4.350 nan 0.000 0.268 62 T C -0.725 173.876 174.700 -0.165 0.000 1.037 62 T CA 6.766 68.796 62.100 -0.115 0.000 1.144 62 T CB -2.206 66.609 68.868 -0.088 0.000 0.864 62 T HN -0.107 7.898 8.240 -0.115 0.166 0.444 63 P HA -0.150 nan 4.420 nan 0.000 0.217 63 P C 1.683 178.875 177.300 -0.180 0.000 1.150 63 P CA 3.328 66.286 63.100 -0.238 0.000 0.832 63 P CB -0.206 31.321 31.700 -0.287 0.000 0.787 64 H N -1.895 117.143 119.070 -0.054 0.000 2.293 64 H HA -0.262 nan 4.556 nan 0.000 0.300 64 H C 2.633 177.921 175.328 -0.066 0.000 1.082 64 H CA 3.765 59.783 56.048 -0.050 0.000 1.308 64 H CB -0.259 29.482 29.762 -0.036 0.000 1.375 64 H HN -0.796 7.103 8.280 -0.608 0.015 0.495 65 R N -0.692 119.831 120.500 0.038 0.000 2.103 65 R HA -0.411 nan 4.340 nan 0.000 0.242 65 R C 2.640 178.887 176.300 -0.088 0.000 1.142 65 R CA 3.639 59.727 56.100 -0.019 0.000 0.960 65 R CB -0.243 30.039 30.300 -0.029 0.000 0.858 65 R HN -0.102 8.190 8.270 0.037 0.000 0.439 66 I N -0.819 119.657 120.570 -0.156 0.000 2.179 66 I HA -0.480 nan 4.170 nan 0.000 0.242 66 I C 1.438 177.305 176.117 -0.416 0.000 1.088 66 I CA 3.688 64.789 61.300 -0.332 0.000 1.357 66 I CB -0.332 37.442 38.000 -0.377 0.000 1.051 66 I HN 0.291 8.418 8.210 -0.137 0.000 0.409 67 A N -0.508 122.179 122.820 -0.223 0.000 1.883 67 A HA -0.406 nan 4.320 nan 0.000 0.217 67 A C 1.535 179.110 177.584 -0.014 0.000 1.186 67 A CA 3.543 55.523 52.037 -0.095 0.000 0.624 67 A CB -1.072 17.927 19.000 -0.002 0.000 0.822 67 A HN -0.002 8.054 8.150 -0.157 0.000 0.444 68 K N -1.162 119.230 120.400 -0.012 0.000 2.057 68 K HA -0.337 nan 4.320 nan 0.000 0.207 68 K C 2.043 178.648 176.600 0.009 0.000 1.049 68 K CA 3.019 59.311 56.287 0.010 0.000 0.931 68 K CB -0.030 32.472 32.500 0.003 0.000 0.714 68 K HN -0.245 7.993 8.250 -0.019 0.000 0.440 69 M N 0.088 119.672 119.600 -0.027 0.000 2.080 69 M HA -0.452 nan 4.480 nan 0.000 0.260 69 M C 2.311 178.639 176.300 0.047 0.000 1.068 69 M CA 3.770 59.057 55.300 -0.022 0.000 1.109 69 M CB 0.057 32.624 32.600 -0.054 0.000 1.342 69 M HN -0.140 8.113 8.290 -0.063 0.000 0.405 70 Y N -2.682 117.564 120.300 -0.090 0.000 2.089 70 Y HA -0.393 nan 4.550 nan 0.000 0.282 70 Y C 2.880 178.831 175.900 0.084 0.000 1.139 70 Y CA 1.562 59.639 58.100 -0.038 0.000 1.123 70 Y CB -1.155 37.438 38.460 0.222 0.000 0.980 70 Y HN -0.097 8.228 8.280 0.074 0.000 0.493 71 V N -0.970 119.105 119.914 0.267 0.000 2.270 71 V HA -0.392 nan 4.120 nan 0.000 0.245 71 V C 1.597 177.750 176.094 0.098 0.000 1.043 71 V CA 3.434 65.839 62.300 0.175 0.000 1.014 71 V CB -0.661 31.243 31.823 0.136 0.000 0.645 71 V HN -0.216 8.123 8.190 0.248 0.000 0.447 72 D N -3.345 117.091 120.400 0.061 0.000 2.216 72 D HA 0.067 nan 4.640 nan 0.000 0.208 72 D C 0.813 177.113 176.300 -0.001 0.000 0.960 72 D CA 2.037 56.054 54.000 0.027 0.000 0.861 72 D CB 0.527 41.337 40.800 0.017 0.000 0.985 72 D HN 0.068 8.369 8.370 0.063 0.107 0.493 73 E N -0.694 119.492 120.200 -0.023 0.000 2.611 73 E HA 0.102 nan 4.350 nan 0.000 0.284 73 E C 2.265 178.789 176.600 -0.127 0.000 0.800 73 E CA 0.659 57.019 56.400 -0.067 0.000 1.264 73 E CB 1.016 30.672 29.700 -0.073 0.000 1.735 73 E HN -0.589 7.670 8.360 -0.009 0.096 0.526 74 I N -2.788 117.640 120.570 -0.236 0.000 2.502 74 I HA -0.353 nan 4.170 nan 0.000 0.258 74 I C 0.245 176.096 176.117 -0.443 0.000 1.172 74 I CA 2.929 63.978 61.300 -0.418 0.000 1.430 74 I CB 0.097 37.715 38.000 -0.636 0.000 1.086 74 I HN -0.411 7.670 8.210 -0.214 0.000 0.440 75 F N -4.048 115.823 119.950 -0.132 0.000 2.698 75 F HA 0.416 nan 4.527 nan 0.000 0.304 75 F C 0.692 176.392 175.800 -0.168 0.000 1.108 75 F CA -3.024 54.864 58.000 -0.186 0.000 1.263 75 F CB -0.150 38.732 39.000 -0.196 0.000 1.013 75 F HN -0.658 7.511 8.300 -0.162 0.034 0.532 76 S N 2.538 118.234 115.700 -0.006 0.000 2.469 76 S HA -0.231 nan 4.470 nan 0.000 0.238 76 S C 2.630 177.137 174.600 -0.156 0.000 0.998 76 S CA 3.350 61.528 58.200 -0.037 0.000 0.957 76 S CB -0.744 62.443 63.200 -0.022 0.000 0.764 76 S HN 0.261 8.395 8.310 -0.043 0.151 0.514 77 G N 1.465 110.056 108.800 -0.349 0.000 2.559 77 G HA2 -0.152 nan 3.960 nan 0.000 0.216 77 G HA3 -0.152 nan 3.960 nan 0.000 0.216 77 G C 0.141 174.532 174.900 -0.849 0.000 1.126 77 G CA 1.329 45.858 45.100 -0.951 0.000 0.778 77 G HN 0.231 8.321 8.290 -0.251 0.050 0.543 78 L N -2.442 118.559 121.223 -0.370 0.000 2.376 78 L HA -0.187 nan 4.340 nan 0.000 0.219 78 L C -0.236 176.557 176.870 -0.130 0.000 1.133 78 L CA 0.870 55.572 54.840 -0.229 0.000 0.816 78 L CB -0.015 41.972 42.059 -0.120 0.000 0.933 78 L HN -0.516 7.421 8.230 -0.233 0.152 0.449 79 D N -1.359 118.990 120.400 -0.085 0.000 2.392 79 D HA 0.152 nan 4.640 nan 0.000 0.228 79 D C -0.210 176.176 176.300 0.143 0.000 1.074 79 D CA -1.824 52.205 54.000 0.049 0.000 0.838 79 D CB 0.603 41.438 40.800 0.060 0.000 1.067 79 D HN -0.723 7.422 8.370 -0.120 0.153 0.511 80 Y N 5.165 125.555 120.300 0.150 0.000 2.716 80 Y HA -0.324 nan 4.550 nan 0.000 0.302 80 Y C 0.890 176.838 175.900 0.079 0.000 1.160 80 Y CA 1.965 60.158 58.100 0.155 0.000 1.362 80 Y CB -0.726 37.712 38.460 -0.037 0.000 0.988 80 Y HN 0.574 9.078 8.280 0.373 0.000 0.546 81 A N -0.025 122.907 122.820 0.186 0.000 2.067 81 A HA -0.157 nan 4.320 nan 0.000 0.217 81 A C 0.899 178.546 177.584 0.105 0.000 1.156 81 A CA 2.144 54.251 52.037 0.116 0.000 0.683 81 A CB -0.691 18.359 19.000 0.083 0.000 0.808 81 A HN -0.074 8.405 8.150 0.174 -0.224 0.455 82 N N -2.842 115.945 118.700 0.145 0.000 2.322 82 N HA 0.064 nan 4.740 nan 0.000 0.194 82 N C -0.774 174.747 175.510 0.018 0.000 1.126 82 N CA -0.455 52.672 53.050 0.128 0.000 0.845 82 N CB 0.888 39.491 38.487 0.194 0.000 0.976 82 N HN -0.173 8.172 8.380 0.196 0.152 0.475 83 F N 2.831 122.574 119.950 -0.346 0.000 2.518 83 F HA 0.046 nan 4.527 nan 0.000 0.359 83 F C -1.204 174.357 175.800 -0.398 0.000 1.118 83 F CA -2.006 55.502 58.000 -0.820 0.000 1.287 83 F CB 0.837 39.464 39.000 -0.622 0.000 1.132 83 F HN -0.780 7.392 8.300 0.094 0.185 0.587 84 P HA 0.051 nan 4.420 nan 0.000 0.272 84 P C -2.239 174.930 177.300 -0.218 0.000 1.230 84 P CA -0.491 62.350 63.100 -0.430 0.000 0.788 84 P CB 0.960 32.367 31.700 -0.488 0.000 0.949 85 K N 0.011 120.349 120.400 -0.105 0.000 2.312 85 K HA 0.031 nan 4.320 nan 0.000 0.287 85 K C -0.645 175.931 176.600 -0.039 0.000 1.062 85 K CA -0.314 55.956 56.287 -0.027 0.000 0.934 85 K CB 0.377 32.865 32.500 -0.020 0.000 1.027 85 K HN 0.165 8.350 8.250 -0.109 0.000 0.478 86 I N 3.251 123.824 120.570 0.005 0.000 2.396 86 I HA 0.028 nan 4.170 nan 0.000 0.292 86 I C -0.766 175.356 176.117 0.007 0.000 0.999 86 I CA -0.642 60.659 61.300 0.002 0.000 1.310 86 I CB 1.423 39.453 38.000 0.050 0.000 1.404 86 I HN 0.235 8.475 8.210 0.050 0.000 0.496 87 T N 4.664 119.217 114.554 -0.001 0.000 2.848 87 T HA 0.342 nan 4.350 nan 0.000 0.285 87 T C -1.747 172.959 174.700 0.010 0.000 0.995 87 T CA -1.211 60.893 62.100 0.006 0.000 0.970 87 T CB 1.727 70.598 68.868 0.004 0.000 0.976 87 T HN 0.079 8.313 8.240 -0.010 0.000 0.441 88 L N 3.083 124.316 121.223 0.016 0.000 2.362 88 L HA 0.948 nan 4.340 nan 0.000 0.271 88 L C -0.605 176.282 176.870 0.028 0.000 1.002 88 L CA -1.290 53.564 54.840 0.023 0.000 0.818 88 L CB 2.577 44.648 42.059 0.022 0.000 1.298 88 L HN 0.172 8.412 8.230 0.016 0.000 0.420 89 I N -1.544 119.048 120.570 0.038 0.000 2.460 89 I HA 0.441 nan 4.170 nan 0.000 0.298 89 I C -0.987 175.154 176.117 0.040 0.000 0.989 89 I CA -1.840 59.481 61.300 0.035 0.000 1.173 89 I CB 2.963 40.984 38.000 0.035 0.000 1.338 89 I HN 0.896 9.134 8.210 0.048 0.000 0.456 90 E N 4.496 124.715 120.200 0.032 0.000 2.415 90 E HA -0.243 nan 4.350 nan 0.000 0.263 90 E C -0.190 176.432 176.600 0.035 0.000 0.995 90 E CA 0.369 56.788 56.400 0.032 0.000 0.915 90 E CB 0.639 30.354 29.700 0.024 0.000 0.951 90 E HN 0.434 8.810 8.360 0.027 0.000 0.449 91 N N 8.193 126.917 118.700 0.041 0.000 3.027 91 N HA -0.085 nan 4.740 nan 0.000 0.309 91 N C 0.495 176.021 175.510 0.027 0.000 1.222 91 N CA -0.735 52.339 53.050 0.040 0.000 1.187 91 N CB -1.149 37.366 38.487 0.048 0.000 1.458 91 N HN 0.188 8.594 8.380 0.043 0.000 0.535 92 K N 3.160 123.574 120.400 0.023 0.000 2.167 92 K HA -0.187 nan 4.320 nan 0.000 0.203 92 K C 0.737 177.345 176.600 0.014 0.000 1.052 92 K CA 2.774 59.071 56.287 0.017 0.000 0.956 92 K CB -0.046 32.463 32.500 0.015 0.000 0.735 92 K HN 0.221 8.426 8.250 0.025 0.060 0.451 93 M N -3.734 115.874 119.600 0.015 0.000 2.629 93 M HA -0.140 nan 4.480 nan 0.000 0.257 93 M C -0.585 175.719 176.300 0.007 0.000 1.071 93 M CA 0.175 55.481 55.300 0.010 0.000 1.077 93 M CB -0.541 32.066 32.600 0.010 0.000 1.423 93 M HN -0.574 7.703 8.290 0.019 0.024 0.508 94 K N -4.289 116.116 120.400 0.009 0.000 3.150 94 K HA -0.388 nan 4.320 nan 0.000 0.267 94 K C -0.524 176.076 176.600 -0.000 0.000 1.028 94 K CA -0.013 56.278 56.287 0.006 0.000 0.753 94 K CB -2.642 29.861 32.500 0.004 0.000 1.288 94 K HN -0.551 7.572 8.250 0.014 0.136 0.473 95 V N -0.741 119.171 119.914 -0.002 0.000 2.521 95 V HA -0.118 nan 4.120 nan 0.000 0.286 95 V C 0.039 176.120 176.094 -0.022 0.000 1.034 95 V CA 1.290 63.580 62.300 -0.017 0.000 1.045 95 V CB 0.068 31.873 31.823 -0.029 0.000 0.974 95 V HN -0.225 8.300 8.190 0.005 -0.332 0.480 96 D N 3.187 123.571 120.400 -0.027 0.000 2.540 96 D HA 0.060 nan 4.640 nan 0.000 0.229 96 D C -0.586 175.689 176.300 -0.042 0.000 1.250 96 D CA -0.212 53.771 54.000 -0.029 0.000 0.817 96 D CB 0.778 41.565 40.800 -0.021 0.000 1.060 96 D HN 0.224 8.578 8.370 -0.026 0.000 0.508 97 E N 0.041 120.211 120.200 -0.049 0.000 2.277 97 E HA 0.166 nan 4.350 nan 0.000 0.266 97 E C -1.006 175.554 176.600 -0.067 0.000 0.901 97 E CA -1.392 54.980 56.400 -0.047 0.000 0.782 97 E CB 2.067 31.750 29.700 -0.029 0.000 1.228 97 E HN -0.401 7.927 8.360 -0.052 0.000 0.424 98 M N -1.289 118.293 119.600 -0.029 0.000 2.248 98 M HA 0.173 nan 4.480 nan 0.000 0.337 98 M C -0.522 175.738 176.300 -0.066 0.000 1.121 98 M CA 0.660 55.953 55.300 -0.012 0.000 1.155 98 M CB 0.697 33.421 32.600 0.207 0.000 1.514 98 M HN 0.004 8.287 8.290 -0.011 0.000 0.452 99 V N 3.900 123.691 119.914 -0.205 0.000 2.398 99 V HA 0.324 nan 4.120 nan 0.000 0.286 99 V C -1.034 175.044 176.094 -0.026 0.000 1.026 99 V CA -0.575 61.624 62.300 -0.169 0.000 0.868 99 V CB 1.191 32.807 31.823 -0.345 0.000 0.982 99 V HN 0.653 8.630 8.190 -0.355 0.000 0.443 100 T N 7.691 122.273 114.554 0.046 0.000 2.812 100 T HA 0.501 nan 4.350 nan 0.000 0.282 100 T C -1.020 173.722 174.700 0.072 0.000 0.990 100 T CA -0.748 61.412 62.100 0.100 0.000 0.960 100 T CB 1.168 70.107 68.868 0.118 0.000 0.948 100 T HN 0.155 8.411 8.240 0.027 0.000 0.438 101 V N 8.304 128.272 119.914 0.089 0.000 2.357 101 V HA 0.399 nan 4.120 nan 0.000 0.284 101 V C -1.617 174.502 176.094 0.042 0.000 1.018 101 V CA -1.079 61.256 62.300 0.057 0.000 0.841 101 V CB 1.228 33.095 31.823 0.073 0.000 0.991 101 V HN 1.118 9.380 8.190 0.120 0.000 0.437 102 R N 4.767 125.263 120.500 -0.008 0.000 2.787 102 R HA 0.483 nan 4.340 nan 0.000 0.271 102 R C -0.448 175.837 176.300 -0.026 0.000 0.993 102 R CA -1.306 54.774 56.100 -0.033 0.000 0.993 102 R CB 1.798 32.008 30.300 -0.150 0.000 1.155 102 R HN 0.302 8.557 8.270 -0.026 0.000 0.486 103 D N -2.422 117.975 120.400 -0.006 0.000 2.723 103 D HA -0.343 nan 4.640 nan 0.000 0.236 103 D C -0.184 176.122 176.300 0.010 0.000 1.138 103 D CA 1.579 55.583 54.000 0.007 0.000 0.676 103 D CB -1.378 39.426 40.800 0.007 0.000 1.069 103 D HN 0.152 8.524 8.370 0.003 0.000 0.430 104 I N -0.351 120.228 120.570 0.016 0.000 2.587 104 I HA -0.148 nan 4.170 nan 0.000 0.284 104 I C 0.410 176.536 176.117 0.014 0.000 1.134 104 I CA 0.555 61.865 61.300 0.017 0.000 1.410 104 I CB 0.255 38.271 38.000 0.027 0.000 1.392 104 I HN 0.049 8.272 8.210 0.022 0.000 0.545 105 T N 9.454 124.013 114.554 0.009 0.000 2.908 105 T HA 0.020 nan 4.350 nan 0.000 0.301 105 T C -0.824 173.879 174.700 0.005 0.000 1.019 105 T CA 1.265 63.368 62.100 0.005 0.000 1.152 105 T CB -0.205 68.663 68.868 -0.000 0.000 0.966 105 T HN 0.353 8.598 8.240 0.007 0.000 0.540 106 L N 7.890 129.115 121.223 0.003 0.000 2.482 106 L HA 0.500 nan 4.340 nan 0.000 0.269 106 L C -2.462 174.401 176.870 -0.011 0.000 0.967 106 L CA -0.114 54.727 54.840 0.001 0.000 0.851 106 L CB 3.729 45.795 42.059 0.011 0.000 1.242 106 L HN 0.254 8.485 8.230 0.002 0.000 0.404 107 T N 2.501 117.042 114.554 -0.022 0.000 2.840 107 T HA 0.604 nan 4.350 nan 0.000 0.287 107 T C -1.395 173.277 174.700 -0.047 0.000 0.991 107 T CA -1.747 60.331 62.100 -0.037 0.000 0.964 107 T CB 1.211 70.050 68.868 -0.048 0.000 0.954 107 T HN 0.085 8.312 8.240 -0.021 0.000 0.438 108 S N 3.189 118.860 115.700 -0.048 0.000 2.806 108 S HA 0.669 nan 4.470 nan 0.000 0.306 108 S C -2.080 172.493 174.600 -0.046 0.000 1.167 108 S CA -1.839 56.334 58.200 -0.045 0.000 0.847 108 S CB 2.224 65.413 63.200 -0.019 0.000 1.216 108 S HN 0.717 8.998 8.310 -0.047 0.000 0.532 109 T N 2.618 117.160 114.554 -0.020 0.000 2.861 109 T HA 0.590 nan 4.350 nan 0.000 0.287 109 T C -1.114 173.625 174.700 0.064 0.000 1.003 109 T CA -0.647 61.453 62.100 -0.001 0.000 0.977 109 T CB 2.706 71.547 68.868 -0.044 0.000 0.996 109 T HN -0.169 8.069 8.240 -0.003 0.000 0.448 110 S N 4.764 120.554 115.700 0.149 0.000 2.528 110 S HA 0.327 nan 4.470 nan 0.000 0.277 110 S C 1.362 176.132 174.600 0.282 0.000 1.297 110 S CA -0.368 57.987 58.200 0.257 0.000 1.052 110 S CB 1.088 64.508 63.200 0.367 0.000 0.917 110 S HN 0.849 9.146 8.310 0.159 0.108 0.492 111 E N 6.370 126.712 120.200 0.237 0.000 2.338 111 E HA -0.251 nan 4.350 nan 0.000 0.197 111 E C 0.760 177.458 176.600 0.163 0.000 1.007 111 E CA 2.175 58.695 56.400 0.201 0.000 0.849 111 E CB -0.256 29.451 29.700 0.013 0.000 0.774 111 E HN 0.570 8.972 8.360 0.233 0.098 0.506 112 H N -2.684 116.456 119.070 0.117 0.000 2.470 112 H HA -0.077 nan 4.556 nan 0.000 0.289 112 H C 0.623 175.772 175.328 -0.299 0.000 1.033 112 H CA 2.329 58.317 56.048 -0.101 0.000 1.331 112 H CB 0.586 30.266 29.762 -0.137 0.000 1.414 112 H HN 0.129 8.619 8.280 0.440 0.054 0.545 113 H N -4.250 115.006 119.070 0.309 0.000 3.540 113 H HA 0.093 nan 4.556 nan 0.000 0.259 113 H C -0.450 175.086 175.328 0.346 0.000 1.197 113 H CA -0.886 55.301 56.048 0.231 0.000 1.136 113 H CB 2.572 32.448 29.762 0.190 0.000 1.605 113 H HN -0.842 7.702 8.280 0.439 0.000 0.657 114 F N -1.052 119.012 119.950 0.191 0.000 3.027 114 F HA -0.390 nan 4.527 nan 0.000 0.276 114 F C -1.175 174.724 175.800 0.166 0.000 0.967 114 F CA 1.319 59.417 58.000 0.164 0.000 0.929 114 F CB -3.006 36.071 39.000 0.129 0.000 0.873 114 F HN -0.173 8.542 8.300 0.691 0.000 0.787 115 V N -0.813 119.283 119.914 0.304 0.000 2.864 115 V HA 0.208 nan 4.120 nan 0.000 0.314 115 V C 0.013 176.193 176.094 0.144 0.000 1.073 115 V CA -1.548 60.875 62.300 0.205 0.000 0.956 115 V CB 3.642 35.598 31.823 0.221 0.000 1.023 115 V HN -0.718 7.675 8.190 0.338 0.000 0.435 116 T N 6.952 121.548 114.554 0.070 0.000 2.933 116 T HA -0.017 nan 4.350 nan 0.000 0.306 116 T C -0.794 173.984 174.700 0.130 0.000 1.045 116 T CA 2.321 64.433 62.100 0.020 0.000 1.143 116 T CB -0.315 68.450 68.868 -0.173 0.000 1.003 116 T HN 0.435 8.697 8.240 0.036 0.000 0.540 117 I N 6.364 126.953 120.570 0.032 0.000 2.439 117 I HA 0.400 nan 4.170 nan 0.000 0.285 117 I C -2.532 173.573 176.117 -0.020 0.000 1.021 117 I CA -0.685 60.574 61.300 -0.069 0.000 1.091 117 I CB 2.596 40.479 38.000 -0.196 0.000 1.242 117 I HN 0.587 8.791 8.210 -0.010 0.000 0.439 118 D N 8.010 128.437 120.400 0.044 0.000 2.391 118 D HA 0.793 nan 4.640 nan 0.000 0.245 118 D C -1.732 174.575 176.300 0.011 0.000 1.069 118 D CA -1.780 52.250 54.000 0.051 0.000 0.831 118 D CB 3.123 44.013 40.800 0.150 0.000 1.204 118 D HN 0.394 8.805 8.370 0.068 0.000 0.503 119 G N 3.047 111.845 108.800 -0.004 0.000 2.634 119 G HA2 0.665 nan 3.960 nan 0.000 0.309 119 G HA3 0.665 nan 3.960 nan 0.000 0.309 119 G C -3.031 171.869 174.900 0.000 0.000 1.299 119 G CA 0.274 45.370 45.100 -0.007 0.000 0.798 119 G HN 0.756 9.043 8.290 -0.004 0.000 0.490 120 K N -1.984 118.418 120.400 0.003 0.000 2.501 120 K HA 0.705 nan 4.320 nan 0.000 0.252 120 K C -2.159 174.454 176.600 0.021 0.000 0.934 120 K CA -1.037 55.256 56.287 0.010 0.000 0.797 120 K CB 4.890 37.394 32.500 0.005 0.000 1.270 120 K HN 0.558 8.809 8.250 0.002 0.000 0.431 121 A N 3.083 125.921 122.820 0.030 0.000 2.320 121 A HA 0.881 nan 4.320 nan 0.000 0.334 121 A C -1.786 175.831 177.584 0.056 0.000 1.147 121 A CA -2.045 50.020 52.037 0.047 0.000 0.820 121 A CB 2.806 21.835 19.000 0.049 0.000 1.218 121 A HN 0.721 8.886 8.150 0.026 0.000 0.482 122 T N 3.127 117.734 114.554 0.088 0.000 2.840 122 T HA 0.636 nan 4.350 nan 0.000 0.287 122 T C -1.827 172.986 174.700 0.190 0.000 0.991 122 T CA -0.051 62.121 62.100 0.119 0.000 0.964 122 T CB 1.455 70.380 68.868 0.095 0.000 0.954 122 T HN 0.420 8.721 8.240 0.101 0.000 0.438 123 V N 6.547 126.548 119.914 0.145 0.000 2.680 123 V HA 0.985 nan 4.120 nan 0.000 0.309 123 V C -2.377 173.779 176.094 0.103 0.000 1.052 123 V CA -1.753 60.595 62.300 0.080 0.000 0.908 123 V CB 3.494 35.343 31.823 0.043 0.000 1.001 123 V HN 0.914 9.177 8.190 0.122 0.000 0.431 124 A N 4.915 127.702 122.820 -0.055 0.000 2.549 124 A HA 1.102 nan 4.320 nan 0.000 0.297 124 A C -3.044 174.485 177.584 -0.091 0.000 1.061 124 A CA -1.033 50.995 52.037 -0.014 0.000 0.690 124 A CB 3.513 22.538 19.000 0.041 0.000 1.287 124 A HN 0.515 8.503 8.150 -0.270 0.000 0.402 125 Y N -2.953 117.342 120.300 -0.009 0.000 2.609 125 Y HA 0.825 nan 4.550 nan 0.000 0.336 125 Y C -3.030 173.007 175.900 0.228 0.000 1.129 125 Y CA -2.236 55.932 58.100 0.112 0.000 1.040 125 Y CB 2.885 41.363 38.460 0.031 0.000 1.310 125 Y HN 0.650 8.972 8.280 0.071 0.000 0.460 126 I N 2.004 122.717 120.570 0.238 0.000 2.328 126 I HA 0.257 nan 4.170 nan 0.000 0.287 126 I C -2.155 174.007 176.117 0.076 0.000 1.012 126 I CA -2.984 58.329 61.300 0.022 0.000 1.195 126 I CB 0.223 38.235 38.000 0.021 0.000 1.350 126 I HN -0.381 8.101 8.210 0.454 0.000 0.464 127 P HA -0.132 nan 4.420 nan 0.000 0.264 127 P C -2.104 175.258 177.300 0.104 0.000 1.183 127 P CA 0.140 63.314 63.100 0.123 0.000 0.763 127 P CB 0.450 32.166 31.700 0.026 0.000 0.807 128 K N 5.189 125.667 120.400 0.129 0.000 3.784 128 K HA 0.025 nan 4.320 nan 0.000 0.226 128 K C 0.296 176.935 176.600 0.065 0.000 1.180 128 K CA 0.511 56.845 56.287 0.079 0.000 1.557 128 K CB 1.298 33.843 32.500 0.075 0.000 2.225 128 K HN 0.226 8.584 8.250 0.179 0.000 0.479 129 D N -2.219 118.217 120.400 0.061 0.000 2.271 129 D HA 0.148 nan 4.640 nan 0.000 0.206 129 D C -0.761 175.572 176.300 0.056 0.000 0.967 129 D CA 1.725 55.754 54.000 0.048 0.000 0.867 129 D CB 1.341 42.162 40.800 0.036 0.000 0.960 129 D HN 0.304 8.712 8.370 0.064 0.000 0.509 130 S N -3.729 112.017 115.700 0.076 0.000 2.595 130 S HA 0.605 nan 4.470 nan 0.000 0.281 130 S C -1.614 173.068 174.600 0.137 0.000 1.117 130 S CA -1.157 57.092 58.200 0.081 0.000 0.873 130 S CB 3.359 66.592 63.200 0.055 0.000 1.108 130 S HN -0.472 7.891 8.310 0.089 0.000 0.477 131 V N 0.580 120.573 119.914 0.131 0.000 2.417 131 V HA 0.487 nan 4.120 nan 0.000 0.291 131 V C -1.210 174.968 176.094 0.140 0.000 1.024 131 V CA -1.039 61.381 62.300 0.200 0.000 0.861 131 V CB 1.698 33.605 31.823 0.140 0.000 0.985 131 V HN 0.655 8.901 8.190 0.093 0.000 0.436 132 I N 7.282 127.933 120.570 0.135 0.000 2.581 132 I HA 0.344 nan 4.170 nan 0.000 0.288 132 I C -0.256 175.896 176.117 0.058 0.000 1.047 132 I CA -1.053 60.263 61.300 0.026 0.000 1.374 132 I CB 2.543 40.474 38.000 -0.116 0.000 1.423 132 I HN -0.049 8.319 8.210 0.263 0.000 0.549 133 G N 5.511 114.327 108.800 0.027 0.000 2.334 133 G HA2 -0.028 nan 3.960 nan 0.000 0.261 133 G HA3 -0.028 nan 3.960 nan 0.000 0.261 133 G C 0.788 175.705 174.900 0.028 0.000 1.257 133 G CA -0.222 44.894 45.100 0.028 0.000 0.935 133 G HN -0.012 8.284 8.290 0.011 0.000 0.480 134 L N 4.083 125.334 121.223 0.046 0.000 2.030 134 L HA -0.639 nan 4.340 nan 0.000 0.222 134 L C 1.648 178.532 176.870 0.022 0.000 1.082 134 L CA 3.284 58.153 54.840 0.048 0.000 0.785 134 L CB -0.316 41.770 42.059 0.045 0.000 0.895 134 L HN 0.414 8.675 8.230 0.052 0.000 0.439 135 S N -3.437 112.267 115.700 0.007 0.000 2.419 135 S HA -0.292 nan 4.470 nan 0.000 0.233 135 S C 1.549 176.134 174.600 -0.025 0.000 1.016 135 S CA 2.858 61.054 58.200 -0.007 0.000 0.974 135 S CB -0.733 62.460 63.200 -0.013 0.000 0.786 135 S HN -0.086 8.229 8.310 0.008 0.000 0.492 136 K N 1.433 121.813 120.400 -0.032 0.000 2.152 136 K HA -0.255 nan 4.320 nan 0.000 0.206 136 K C 2.143 178.705 176.600 -0.062 0.000 1.048 136 K CA 2.039 58.288 56.287 -0.064 0.000 0.933 136 K CB -0.964 31.499 32.500 -0.062 0.000 0.721 136 K HN -0.093 8.017 8.250 -0.020 0.128 0.447 137 I N -0.608 119.942 120.570 -0.032 0.000 2.226 137 I HA -0.512 nan 4.170 nan 0.000 0.245 137 I C 1.421 177.538 176.117 -0.001 0.000 1.100 137 I CA 4.070 65.360 61.300 -0.016 0.000 1.374 137 I CB -0.694 37.313 38.000 0.010 0.000 1.057 137 I HN -0.562 7.622 8.210 -0.019 0.015 0.413 138 N N -0.361 118.337 118.700 -0.002 0.000 2.084 138 N HA -0.320 nan 4.740 nan 0.000 0.190 138 N C 2.354 177.858 175.510 -0.010 0.000 1.030 138 N CA 3.735 56.786 53.050 0.002 0.000 0.849 138 N CB -0.436 38.049 38.487 -0.002 0.000 1.012 138 N HN -0.741 7.557 8.380 -0.004 0.080 0.423 139 R N -0.209 120.265 120.500 -0.043 0.000 2.081 139 R HA -0.304 nan 4.340 nan 0.000 0.235 139 R C 2.524 178.770 176.300 -0.090 0.000 1.131 139 R CA 3.475 59.527 56.100 -0.080 0.000 0.960 139 R CB -0.177 30.043 30.300 -0.132 0.000 0.856 139 R HN 0.097 8.339 8.270 -0.046 0.000 0.436 140 I N -0.390 120.125 120.570 -0.091 0.000 2.226 140 I HA -0.449 nan 4.170 nan 0.000 0.245 140 I C 1.768 178.015 176.117 0.218 0.000 1.100 140 I CA 4.242 65.533 61.300 -0.015 0.000 1.374 140 I CB -0.241 37.782 38.000 0.039 0.000 1.057 140 I HN 0.116 8.271 8.210 -0.091 0.000 0.413 141 V N 0.143 120.147 119.914 0.150 0.000 2.255 141 V HA -0.582 nan 4.120 nan 0.000 0.247 141 V C 1.954 178.134 176.094 0.144 0.000 1.051 141 V CA 4.629 67.029 62.300 0.166 0.000 1.018 141 V CB -0.933 30.942 31.823 0.086 0.000 0.641 141 V HN -0.194 8.045 8.190 0.081 0.000 0.445 142 Q N -0.352 119.492 119.800 0.073 0.000 2.096 142 Q HA -0.406 nan 4.340 nan 0.000 0.204 142 Q C 2.002 178.013 176.000 0.019 0.000 0.982 142 Q CA 3.249 59.071 55.803 0.031 0.000 0.850 142 Q CB -0.024 28.716 28.738 0.003 0.000 0.901 142 Q HN -0.245 8.056 8.270 0.052 0.000 0.422 143 F N 1.521 121.379 119.950 -0.153 0.000 2.025 143 F HA -0.430 nan 4.527 nan 0.000 0.297 143 F C 2.090 177.713 175.800 -0.296 0.000 1.132 143 F CA 3.605 61.422 58.000 -0.305 0.000 1.191 143 F CB -0.020 38.655 39.000 -0.541 0.000 0.963 143 F HN -0.139 8.162 8.300 0.118 0.070 0.481 144 F N -3.239 116.672 119.950 -0.066 0.000 2.365 144 F HA -0.354 nan 4.527 nan 0.000 0.300 144 F C 0.778 176.493 175.800 -0.142 0.000 1.090 144 F CA 2.812 60.715 58.000 -0.160 0.000 1.408 144 F CB -0.623 38.403 39.000 0.044 0.000 1.060 144 F HN -0.466 7.954 8.300 0.200 0.000 0.534 145 A N -2.996 119.855 122.820 0.052 0.000 1.929 145 A HA -0.148 nan 4.320 nan 0.000 0.216 145 A C 1.482 179.035 177.584 -0.052 0.000 1.176 145 A CA 1.623 53.668 52.037 0.013 0.000 0.628 145 A CB 0.049 19.057 19.000 0.014 0.000 0.816 145 A HN -0.328 7.744 8.150 0.078 0.125 0.444 146 Q N -1.597 118.128 119.800 -0.125 0.000 3.047 146 Q HA -0.095 nan 4.340 nan 0.000 0.273 146 Q C -1.310 174.634 176.000 -0.094 0.000 1.243 146 Q CA -0.504 55.217 55.803 -0.137 0.000 0.929 146 Q CB -2.207 26.425 28.738 -0.177 0.000 1.721 146 Q HN -0.258 7.826 8.270 -0.155 0.093 0.471 147 R N -1.134 119.366 120.500 -0.001 0.000 2.716 147 R HA 0.308 nan 4.340 nan 0.000 0.271 147 R C -3.175 173.130 176.300 0.008 0.000 1.028 147 R CA -2.711 53.397 56.100 0.013 0.000 0.883 147 R CB 2.219 32.454 30.300 -0.109 0.000 1.250 147 R HN -0.135 8.068 8.270 -0.002 0.065 0.465 148 P HA -0.034 nan 4.420 nan 0.000 0.275 148 P C -1.729 175.530 177.300 -0.069 0.000 1.276 148 P CA 0.021 62.980 63.100 -0.235 0.000 0.782 148 P CB 0.290 31.714 31.700 -0.461 0.000 0.851 149 Q N 4.330 124.140 119.800 0.018 0.000 2.486 149 Q HA 0.423 nan 4.340 nan 0.000 0.274 149 Q C -1.543 174.536 176.000 0.132 0.000 1.076 149 Q CA -1.872 53.968 55.803 0.062 0.000 0.872 149 Q CB 4.639 33.415 28.738 0.064 0.000 1.383 149 Q HN 0.871 9.161 8.270 0.034 0.000 0.478 150 V N 0.978 120.973 119.914 0.136 0.000 2.524 150 V HA 0.205 nan 4.120 nan 0.000 0.297 150 V C 0.295 176.474 176.094 0.142 0.000 1.035 150 V CA -0.909 61.501 62.300 0.183 0.000 0.867 150 V CB 2.262 34.186 31.823 0.168 0.000 1.004 150 V HN 0.222 8.472 8.190 0.100 0.000 0.426 151 Q N 7.650 127.558 119.800 0.181 0.000 2.156 151 Q HA -0.431 nan 4.340 nan 0.000 0.211 151 Q C 1.324 177.381 176.000 0.094 0.000 0.995 151 Q CA 3.855 59.745 55.803 0.146 0.000 0.877 151 Q CB 0.140 29.009 28.738 0.217 0.000 0.920 151 Q HN 0.672 9.095 8.270 0.255 0.000 0.416 152 E N -2.365 117.885 120.200 0.084 0.000 2.118 152 E HA -0.314 nan 4.350 nan 0.000 0.195 152 E C 2.485 179.109 176.600 0.041 0.000 0.992 152 E CA 3.431 59.864 56.400 0.055 0.000 0.804 152 E CB -0.841 28.888 29.700 0.048 0.000 0.741 152 E HN 0.468 8.871 8.360 0.097 0.015 0.458 153 R N -0.789 119.739 120.500 0.048 0.000 2.075 153 R HA -0.163 nan 4.340 nan 0.000 0.226 153 R C 2.044 178.350 176.300 0.010 0.000 1.114 153 R CA 2.633 58.750 56.100 0.029 0.000 0.972 153 R CB 0.098 30.422 30.300 0.041 0.000 0.869 153 R HN -0.308 7.882 8.270 0.067 0.119 0.437 154 L N -0.856 120.386 121.223 0.031 0.000 1.990 154 L HA -0.426 nan 4.340 nan 0.000 0.213 154 L C 1.622 178.481 176.870 -0.018 0.000 1.072 154 L CA 3.652 58.506 54.840 0.023 0.000 0.755 154 L CB -0.547 41.546 42.059 0.057 0.000 0.889 154 L HN 0.064 8.326 8.230 0.054 0.000 0.432 155 T N 1.020 115.575 114.554 0.002 0.000 2.652 155 T HA -0.433 nan 4.350 nan 0.000 0.267 155 T C 2.362 177.031 174.700 -0.050 0.000 1.039 155 T CA 4.856 66.950 62.100 -0.009 0.000 1.153 155 T CB -0.723 68.156 68.868 0.018 0.000 0.863 155 T HN -0.120 8.135 8.240 0.025 0.000 0.428 156 Q N 0.810 120.582 119.800 -0.047 0.000 2.030 156 Q HA -0.402 nan 4.340 nan 0.000 0.204 156 Q C 2.299 178.223 176.000 -0.126 0.000 0.986 156 Q CA 3.448 59.213 55.803 -0.064 0.000 0.843 156 Q CB -0.802 27.913 28.738 -0.038 0.000 0.904 156 Q HN -0.576 7.680 8.270 -0.023 0.000 0.420 157 Q N -0.488 119.201 119.800 -0.185 0.000 2.061 157 Q HA -0.344 nan 4.340 nan 0.000 0.204 157 Q C 2.636 178.305 176.000 -0.552 0.000 0.984 157 Q CA 3.228 58.798 55.803 -0.389 0.000 0.846 157 Q CB -0.085 28.357 28.738 -0.495 0.000 0.902 157 Q HN 0.062 8.252 8.270 -0.133 0.000 0.421 158 I N -0.467 119.850 120.570 -0.421 0.000 2.208 158 I HA -0.517 nan 4.170 nan 0.000 0.245 158 I C 1.961 177.987 176.117 -0.151 0.000 1.097 158 I CA 3.705 64.853 61.300 -0.254 0.000 1.363 158 I CB -0.346 37.607 38.000 -0.078 0.000 1.051 158 I HN -0.147 7.881 8.210 -0.304 0.000 0.413 159 L N -0.028 121.116 121.223 -0.132 0.000 1.989 159 L HA -0.381 nan 4.340 nan 0.000 0.211 159 L C 1.655 178.475 176.870 -0.084 0.000 1.071 159 L CA 3.694 58.473 54.840 -0.102 0.000 0.749 159 L CB -0.312 41.694 42.059 -0.090 0.000 0.890 159 L HN -0.222 7.929 8.230 -0.132 0.000 0.431 160 I N -1.658 118.857 120.570 -0.093 0.000 2.226 160 I HA -0.661 nan 4.170 nan 0.000 0.245 160 I C 1.605 177.707 176.117 -0.025 0.000 1.100 160 I CA 4.370 65.635 61.300 -0.058 0.000 1.374 160 I CB -0.662 37.302 38.000 -0.060 0.000 1.057 160 I HN -0.061 8.078 8.210 -0.119 0.000 0.413 161 A N 0.107 122.908 122.820 -0.033 0.000 1.892 161 A HA -0.359 nan 4.320 nan 0.000 0.218 161 A C 2.050 179.698 177.584 0.107 0.000 1.188 161 A CA 3.417 55.531 52.037 0.128 0.000 0.631 161 A CB -0.945 18.219 19.000 0.274 0.000 0.822 161 A HN 0.248 8.312 8.150 -0.144 0.000 0.447 162 L N -2.664 118.575 121.223 0.028 0.000 2.027 162 L HA -0.484 nan 4.340 nan 0.000 0.206 162 L C 2.417 179.261 176.870 -0.043 0.000 1.074 162 L CA 3.050 57.873 54.840 -0.029 0.000 0.745 162 L CB -0.328 41.680 42.059 -0.085 0.000 0.898 162 L HN -0.193 8.033 8.230 -0.006 0.000 0.433 163 Q N -1.377 118.405 119.800 -0.030 0.000 2.096 163 Q HA -0.444 nan 4.340 nan 0.000 0.204 163 Q C 2.836 178.834 176.000 -0.003 0.000 0.982 163 Q CA 3.695 59.489 55.803 -0.014 0.000 0.850 163 Q CB -0.205 28.527 28.738 -0.008 0.000 0.901 163 Q HN 0.222 8.471 8.270 -0.034 0.000 0.422 164 T N 1.980 116.538 114.554 0.006 0.000 2.674 164 T HA -0.236 nan 4.350 nan 0.000 0.265 164 T C 1.829 176.539 174.700 0.016 0.000 1.039 164 T CA 3.995 66.103 62.100 0.013 0.000 1.150 164 T CB -0.331 68.551 68.868 0.023 0.000 0.864 164 T HN -0.016 8.231 8.240 0.009 -0.002 0.427 165 L N -0.704 120.537 121.223 0.031 0.000 2.083 165 L HA -0.263 nan 4.340 nan 0.000 0.209 165 L C 2.028 178.894 176.870 -0.006 0.000 1.083 165 L CA 2.874 57.732 54.840 0.029 0.000 0.752 165 L CB 0.079 42.175 42.059 0.061 0.000 0.899 165 L HN -0.339 7.919 8.230 0.047 0.000 0.433 166 L N -5.366 115.835 121.223 -0.037 0.000 2.418 166 L HA -0.041 nan 4.340 nan 0.000 0.218 166 L C 0.926 177.801 176.870 0.007 0.000 1.125 166 L CA 0.416 55.229 54.840 -0.045 0.000 0.835 166 L CB 0.350 42.334 42.059 -0.124 0.000 0.953 166 L HN 0.015 8.218 8.230 -0.045 0.000 0.454 167 G N -1.151 107.655 108.800 0.010 0.000 2.225 167 G HA2 -0.406 nan 3.960 nan 0.000 0.264 167 G HA3 -0.406 nan 3.960 nan 0.000 0.264 167 G C -1.305 173.616 174.900 0.034 0.000 1.060 167 G CA 0.787 45.899 45.100 0.020 0.000 0.833 167 G HN -0.360 7.902 8.290 0.003 0.030 0.498 168 T N -2.029 112.549 114.554 0.040 0.000 2.889 168 T HA 0.193 nan 4.350 nan 0.000 0.315 168 T C -2.412 172.322 174.700 0.058 0.000 1.291 168 T CA -0.915 61.222 62.100 0.061 0.000 1.028 168 T CB 3.029 71.960 68.868 0.106 0.000 1.235 168 T HN -0.701 7.556 8.240 0.028 0.000 0.491 169 N N -1.025 117.712 118.700 0.061 0.000 2.325 169 N HA -0.019 nan 4.740 nan 0.000 0.182 169 N C -0.337 175.237 175.510 0.108 0.000 1.088 169 N CA 0.307 53.392 53.050 0.058 0.000 0.879 169 N CB 0.526 39.038 38.487 0.041 0.000 0.983 169 N HN 0.340 8.755 8.380 0.059 0.000 0.471 170 N N 0.913 119.707 118.700 0.155 0.000 2.744 170 N HA -0.030 nan 4.740 nan 0.000 0.290 170 N C -2.155 173.606 175.510 0.418 0.000 1.206 170 N CA 0.437 53.670 53.050 0.304 0.000 1.119 170 N CB -1.119 37.492 38.487 0.206 0.000 1.449 170 N HN -0.114 8.287 8.380 0.127 0.055 0.514 171 V N 0.436 120.468 119.914 0.197 0.000 2.925 171 V HA 0.767 nan 4.120 nan 0.000 0.311 171 V C -2.484 173.307 176.094 -0.504 0.000 1.104 171 V CA -1.176 61.043 62.300 -0.135 0.000 0.954 171 V CB 4.519 36.297 31.823 -0.075 0.000 1.022 171 V HN -0.141 8.123 8.190 0.183 0.035 0.427 172 A N 4.002 126.283 122.820 -0.898 0.000 2.455 172 A HA 0.913 nan 4.320 nan 0.000 0.300 172 A C -2.754 174.433 177.584 -0.662 0.000 1.040 172 A CA -1.130 50.297 52.037 -1.018 0.000 0.697 172 A CB 3.317 21.061 19.000 -2.094 0.000 1.265 172 A HN 0.583 8.232 8.150 -0.835 0.000 0.407 173 V N 1.575 121.305 119.914 -0.305 0.000 2.709 173 V HA 0.743 nan 4.120 nan 0.000 0.308 173 V C -2.029 174.126 176.094 0.102 0.000 1.062 173 V CA -1.062 61.204 62.300 -0.056 0.000 0.901 173 V CB 3.390 35.182 31.823 -0.051 0.000 1.003 173 V HN 0.723 8.756 8.190 -0.261 0.000 0.425 174 S N 3.924 119.748 115.700 0.207 0.000 2.538 174 S HA 0.949 nan 4.470 nan 0.000 0.288 174 S C -2.139 172.526 174.600 0.108 0.000 1.108 174 S CA -1.693 56.618 58.200 0.185 0.000 0.971 174 S CB 2.439 65.773 63.200 0.224 0.000 1.041 174 S HN 0.574 9.013 8.310 0.215 0.000 0.483 175 I N 4.828 125.444 120.570 0.076 0.000 2.533 175 I HA 0.440 nan 4.170 nan 0.000 0.290 175 I C -2.809 173.337 176.117 0.048 0.000 1.056 175 I CA -0.543 60.790 61.300 0.056 0.000 1.057 175 I CB 4.144 42.176 38.000 0.052 0.000 1.240 175 I HN 0.994 9.251 8.210 0.079 0.000 0.423 176 D N 7.005 127.424 120.400 0.031 0.000 2.408 176 D HA 0.742 nan 4.640 nan 0.000 0.243 176 D C -2.490 173.819 176.300 0.015 0.000 1.075 176 D CA -1.303 52.709 54.000 0.021 0.000 0.832 176 D CB 3.350 44.148 40.800 -0.003 0.000 1.162 176 D HN 0.145 8.530 8.370 0.026 0.000 0.515 177 A N 3.818 126.656 122.820 0.031 0.000 2.587 177 A HA 0.879 nan 4.320 nan 0.000 0.293 177 A C -2.631 174.969 177.584 0.026 0.000 1.087 177 A CA -1.004 51.032 52.037 -0.002 0.000 0.692 177 A CB 4.281 23.242 19.000 -0.065 0.000 1.291 177 A HN 0.930 9.115 8.150 0.058 0.000 0.407 178 V N 0.355 120.250 119.914 -0.032 0.000 2.417 178 V HA 0.370 nan 4.120 nan 0.000 0.291 178 V C -1.149 174.894 176.094 -0.086 0.000 1.024 178 V CA -0.990 61.286 62.300 -0.041 0.000 0.861 178 V CB 1.601 33.349 31.823 -0.124 0.000 0.985 178 V HN 0.590 8.643 8.190 -0.046 0.109 0.436 179 H N 7.101 126.124 119.070 -0.079 0.000 2.556 179 H HA 0.391 nan 4.556 nan 0.000 0.310 179 H C 0.662 175.946 175.328 -0.073 0.000 1.057 179 H CA -0.857 55.189 56.048 -0.003 0.000 1.264 179 H CB 0.877 30.646 29.762 0.011 0.000 1.404 179 H HN 0.495 8.891 8.280 0.194 0.000 0.462 180 Y N 4.901 125.248 120.300 0.078 0.000 2.616 180 Y HA -0.222 nan 4.550 nan 0.000 0.296 180 Y C 1.284 177.202 175.900 0.030 0.000 1.154 180 Y CA 3.438 61.565 58.100 0.044 0.000 1.325 180 Y CB -0.388 38.087 38.460 0.024 0.000 1.007 180 Y HN 0.660 9.188 8.280 0.413 0.000 0.542 181 C N -4.741 114.656 119.300 0.161 0.000 2.613 181 C HA 0.122 nan 4.460 nan 0.000 0.273 181 C C 0.097 175.057 174.990 -0.051 0.000 1.304 181 C CA 0.298 59.322 59.018 0.010 0.000 1.702 181 C CB -2.087 25.691 27.740 0.063 0.000 1.792 181 C HN 0.188 8.501 8.230 0.230 0.055 0.588 182 V N 0.943 120.852 119.914 -0.008 0.000 3.250 182 V HA 0.043 nan 4.120 nan 0.000 0.240 182 V C 1.127 177.184 176.094 -0.062 0.000 1.275 182 V CA 2.331 64.604 62.300 -0.044 0.000 1.206 182 V CB 0.836 32.633 31.823 -0.044 0.000 0.976 182 V HN -0.117 7.896 8.190 0.023 0.190 0.467 183 K N 0.718 121.061 120.400 -0.095 0.000 2.044 183 K HA -0.124 nan 4.320 nan 0.000 0.204 183 K C 1.379 177.948 176.600 -0.051 0.000 1.045 183 K CA 3.071 59.279 56.287 -0.132 0.000 0.951 183 K CB 0.373 32.669 32.500 -0.340 0.000 0.738 183 K HN -0.042 8.147 8.250 -0.101 0.000 0.443 184 A N -2.442 120.392 122.820 0.023 0.000 2.168 184 A HA -0.103 nan 4.320 nan 0.000 0.215 184 A C -0.862 176.746 177.584 0.039 0.000 1.152 184 A CA 1.447 53.540 52.037 0.093 0.000 0.716 184 A CB 0.466 19.598 19.000 0.220 0.000 0.794 184 A HN -0.240 7.817 8.150 0.038 0.115 0.465 185 R N -6.348 114.152 120.500 -0.001 0.000 2.756 185 R HA 0.025 nan 4.340 nan 0.000 0.273 185 R C -0.694 175.576 176.300 -0.049 0.000 1.030 185 R CA -0.374 55.712 56.100 -0.023 0.000 0.887 185 R CB 1.383 31.666 30.300 -0.027 0.000 1.274 185 R HN -0.829 7.388 8.270 -0.014 0.044 0.461 186 G N 1.589 110.361 108.800 -0.046 0.000 2.557 186 G HA2 -0.352 nan 3.960 nan 0.000 0.292 186 G HA3 -0.352 nan 3.960 nan 0.000 0.292 186 G C -0.264 174.619 174.900 -0.028 0.000 1.162 186 G CA 1.065 46.139 45.100 -0.042 0.000 0.964 186 G HN 0.257 8.527 8.290 -0.033 0.000 0.541 187 I N 4.809 125.360 120.570 -0.032 0.000 2.928 187 I HA -0.136 nan 4.170 nan 0.000 0.266 187 I C -0.529 175.572 176.117 -0.027 0.000 1.234 187 I CA -0.369 60.916 61.300 -0.026 0.000 1.483 187 I CB 0.192 38.175 38.000 -0.028 0.000 1.097 187 I HN 0.149 8.335 8.210 -0.040 0.000 0.455 188 R N -1.599 118.882 120.500 -0.032 0.000 3.251 188 R HA -0.334 nan 4.340 nan 0.000 0.249 188 R C -1.175 175.104 176.300 -0.035 0.000 0.949 188 R CA 0.559 56.641 56.100 -0.030 0.000 0.645 188 R CB -2.512 27.778 30.300 -0.017 0.000 1.065 188 R HN -0.564 7.565 8.270 -0.037 0.119 0.452 189 D N -0.176 120.197 120.400 -0.045 0.000 2.393 189 D HA 0.061 nan 4.640 nan 0.000 0.232 189 D C -0.479 175.785 176.300 -0.061 0.000 1.192 189 D CA -0.013 53.960 54.000 -0.045 0.000 0.882 189 D CB 0.519 41.292 40.800 -0.045 0.000 1.038 189 D HN -0.431 7.909 8.370 -0.050 0.000 0.499 190 A N 4.067 126.856 122.820 -0.051 0.000 2.119 190 A HA -0.097 nan 4.320 nan 0.000 0.217 190 A C 0.831 178.380 177.584 -0.059 0.000 1.153 190 A CA 1.852 53.853 52.037 -0.060 0.000 0.692 190 A CB 0.346 19.325 19.000 -0.035 0.000 0.799 190 A HN 0.210 8.337 8.150 -0.038 0.000 0.458 191 T N -5.507 109.019 114.554 -0.046 0.000 3.000 191 T HA 0.149 nan 4.350 nan 0.000 0.248 191 T C 0.854 175.531 174.700 -0.038 0.000 1.034 191 T CA -0.485 61.593 62.100 -0.037 0.000 1.060 191 T CB 0.158 69.013 68.868 -0.022 0.000 0.983 191 T HN -0.247 8.168 8.240 -0.041 -0.200 0.482 192 S N 5.063 120.739 115.700 -0.041 0.000 2.579 192 S HA -0.104 nan 4.470 nan 0.000 0.275 192 S C -0.606 173.976 174.600 -0.030 0.000 1.345 192 S CA 0.282 58.461 58.200 -0.034 0.000 1.031 192 S CB 0.748 63.927 63.200 -0.035 0.000 0.892 192 S HN -0.456 8.133 8.310 -0.044 -0.306 0.529 193 A N 1.684 124.496 122.820 -0.013 0.000 2.549 193 A HA 0.411 nan 4.320 nan 0.000 0.297 193 A C -0.881 176.717 177.584 0.024 0.000 1.061 193 A CA -0.133 51.911 52.037 0.011 0.000 0.690 193 A CB 2.373 21.369 19.000 -0.006 0.000 1.287 193 A HN 0.025 8.166 8.150 -0.015 0.000 0.402 194 T N 2.831 117.425 114.554 0.068 0.000 2.855 194 T HA 0.394 nan 4.350 nan 0.000 0.281 194 T C -1.158 173.580 174.700 0.063 0.000 1.007 194 T CA -0.311 61.823 62.100 0.057 0.000 1.009 194 T CB 2.083 70.993 68.868 0.070 0.000 0.983 194 T HN 0.373 8.684 8.240 0.117 0.000 0.455 195 T N 5.845 120.424 114.554 0.042 0.000 2.841 195 T HA 0.666 nan 4.350 nan 0.000 0.285 195 T C -1.124 173.605 174.700 0.048 0.000 0.991 195 T CA -0.346 61.779 62.100 0.042 0.000 0.966 195 T CB 1.617 70.500 68.868 0.024 0.000 0.962 195 T HN 0.257 8.515 8.240 0.030 0.000 0.438 196 T N 2.024 116.614 114.554 0.060 0.000 2.893 196 T HA 0.581 nan 4.350 nan 0.000 0.291 196 T C -1.994 172.749 174.700 0.073 0.000 1.028 196 T CA -1.635 60.501 62.100 0.061 0.000 0.995 196 T CB 2.269 71.174 68.868 0.061 0.000 1.051 196 T HN 0.723 9.000 8.240 0.063 0.000 0.470 197 T N -2.104 112.496 114.554 0.078 0.000 2.909 197 T HA 0.826 nan 4.350 nan 0.000 0.299 197 T C -1.283 173.458 174.700 0.068 0.000 1.073 197 T CA -1.854 60.308 62.100 0.104 0.000 0.999 197 T CB 2.435 71.404 68.868 0.168 0.000 1.098 197 T HN -0.195 8.086 8.240 0.068 0.000 0.477 198 S N 3.021 118.744 115.700 0.038 0.000 2.707 198 S HA 0.452 nan 4.470 nan 0.000 0.303 198 S C -1.210 173.363 174.600 -0.045 0.000 1.132 198 S CA -0.730 57.470 58.200 0.001 0.000 1.046 198 S CB 2.288 65.476 63.200 -0.020 0.000 1.004 198 S HN 0.870 9.202 8.310 0.036 0.000 0.483 199 L N 4.839 126.052 121.223 -0.016 0.000 2.325 199 L HA 0.791 nan 4.340 nan 0.000 0.278 199 L C -0.692 176.182 176.870 0.006 0.000 1.023 199 L CA -0.956 53.866 54.840 -0.031 0.000 0.811 199 L CB 2.198 44.296 42.059 0.065 0.000 1.249 199 L HN 0.453 8.693 8.230 0.016 0.000 0.431 200 G N -0.808 108.008 108.800 0.026 0.000 2.533 200 G HA2 0.426 nan 3.960 nan 0.000 0.304 200 G HA3 0.426 nan 3.960 nan 0.000 0.304 200 G C -1.270 173.722 174.900 0.153 0.000 1.263 200 G CA -1.486 43.652 45.100 0.064 0.000 0.964 200 G HN 0.261 8.548 8.290 -0.005 0.000 0.479 201 G N 1.294 110.150 108.800 0.093 0.000 2.627 201 G HA2 -0.474 nan 3.960 nan 0.000 0.312 201 G HA3 -0.474 nan 3.960 nan 0.000 0.312 201 G C 1.478 176.401 174.900 0.039 0.000 1.299 201 G CA 1.017 46.160 45.100 0.071 0.000 0.989 201 G HN -0.072 8.255 8.290 0.061 0.000 0.547 202 L N 2.572 123.768 121.223 -0.045 0.000 2.129 202 L HA -0.440 nan 4.340 nan 0.000 0.212 202 L C 2.430 179.186 176.870 -0.189 0.000 1.087 202 L CA 2.834 57.577 54.840 -0.163 0.000 0.757 202 L CB -0.185 41.699 42.059 -0.292 0.000 0.896 202 L HN 0.165 8.763 8.230 -0.037 -0.390 0.434 203 F N -3.669 116.256 119.950 -0.041 0.000 2.494 203 F HA -0.351 nan 4.527 nan 0.000 0.298 203 F C 1.107 176.892 175.800 -0.026 0.000 1.106 203 F CA 3.044 61.016 58.000 -0.048 0.000 1.452 203 F CB -0.597 38.321 39.000 -0.137 0.000 1.085 203 F HN -0.480 7.826 8.300 0.060 0.030 0.569 204 K N -2.746 117.721 120.400 0.111 0.000 2.403 204 K HA 0.063 nan 4.320 nan 0.000 0.199 204 K C 2.088 178.697 176.600 0.015 0.000 1.199 204 K CA 1.473 57.800 56.287 0.067 0.000 0.924 204 K CB 1.406 33.942 32.500 0.061 0.000 1.137 204 K HN 0.015 8.129 8.250 0.086 0.187 0.510 205 S N 1.337 117.034 115.700 -0.005 0.000 2.335 205 S HA -0.184 nan 4.470 nan 0.000 0.217 205 S C 0.571 175.142 174.600 -0.049 0.000 1.032 205 S CA 2.955 61.140 58.200 -0.025 0.000 0.985 205 S CB 0.241 63.424 63.200 -0.028 0.000 0.896 205 S HN -0.113 8.199 8.310 0.003 0.000 0.445 206 S N 2.075 117.731 115.700 -0.074 0.000 2.430 206 S HA -0.000 nan 4.470 nan 0.000 0.282 206 S C 0.254 174.785 174.600 -0.115 0.000 1.186 206 S CA -0.766 57.377 58.200 -0.093 0.000 1.060 206 S CB 0.334 63.464 63.200 -0.118 0.000 0.966 206 S HN -0.462 7.691 8.310 -0.084 0.107 0.501 207 Q N 9.553 129.272 119.800 -0.135 0.000 2.226 207 Q HA -0.381 nan 4.340 nan 0.000 0.204 207 Q C 1.384 177.237 176.000 -0.244 0.000 0.975 207 Q CA 3.356 59.004 55.803 -0.259 0.000 0.866 207 Q CB -0.080 28.517 28.738 -0.236 0.000 0.915 207 Q HN 0.769 8.977 8.270 -0.103 0.000 0.440 208 N N -0.750 117.882 118.700 -0.113 0.000 2.039 208 N HA -0.251 nan 4.740 nan 0.000 0.193 208 N C 1.858 177.351 175.510 -0.029 0.000 1.044 208 N CA 3.346 56.369 53.050 -0.046 0.000 0.847 208 N CB -0.323 38.141 38.487 -0.038 0.000 1.030 208 N HN -0.261 8.033 8.380 -0.100 0.026 0.422 209 T N 3.439 117.945 114.554 -0.081 0.000 2.708 209 T HA -0.319 nan 4.350 nan 0.000 0.266 209 T C 1.819 176.541 174.700 0.037 0.000 1.037 209 T CA 4.294 66.327 62.100 -0.112 0.000 1.146 209 T CB -0.443 68.230 68.868 -0.326 0.000 0.865 209 T HN -0.559 7.615 8.240 -0.109 0.000 0.435 210 R N 1.497 122.015 120.500 0.029 0.000 2.112 210 R HA -0.515 nan 4.340 nan 0.000 0.242 210 R C 2.000 178.480 176.300 0.301 0.000 1.137 210 R CA 3.778 59.981 56.100 0.171 0.000 0.944 210 R CB -0.088 30.206 30.300 -0.010 0.000 0.857 210 R HN 0.266 8.497 8.270 -0.064 0.000 0.435 211 H N -1.873 117.285 119.070 0.147 0.000 2.423 211 H HA -0.219 nan 4.556 nan 0.000 0.297 211 H C 2.703 178.101 175.328 0.117 0.000 1.075 211 H CA 2.379 58.495 56.048 0.114 0.000 1.342 211 H CB 0.073 29.875 29.762 0.067 0.000 1.395 211 H HN -0.043 8.225 8.280 -0.019 0.000 0.530 212 E N 0.263 120.613 120.200 0.250 0.000 2.118 212 E HA -0.416 nan 4.350 nan 0.000 0.195 212 E C 2.212 178.957 176.600 0.242 0.000 0.992 212 E CA 2.912 59.429 56.400 0.195 0.000 0.804 212 E CB -0.193 29.602 29.700 0.158 0.000 0.741 212 E HN -0.508 7.981 8.360 0.215 0.000 0.458 213 F N 1.078 121.158 119.950 0.218 0.000 2.084 213 F HA -0.298 nan 4.527 nan 0.000 0.296 213 F C 1.131 177.026 175.800 0.158 0.000 1.111 213 F CA 2.905 61.040 58.000 0.226 0.000 1.224 213 F CB 0.372 39.574 39.000 0.335 0.000 0.991 213 F HN -0.394 8.196 8.300 0.486 0.002 0.471 214 L N -2.825 118.384 121.223 -0.024 0.000 2.079 214 L HA -0.481 nan 4.340 nan 0.000 0.210 214 L C 2.631 179.413 176.870 -0.147 0.000 1.081 214 L CA 2.796 57.547 54.840 -0.148 0.000 0.752 214 L CB -0.601 41.519 42.059 0.103 0.000 0.896 214 L HN -0.129 8.298 8.230 0.328 0.000 0.433 215 R N -0.223 120.247 120.500 -0.050 0.000 2.081 215 R HA -0.260 nan 4.340 nan 0.000 0.235 215 R C 1.313 177.584 176.300 -0.048 0.000 1.131 215 R CA 2.648 58.726 56.100 -0.037 0.000 0.960 215 R CB -0.009 30.299 30.300 0.014 0.000 0.856 215 R HN 0.289 8.565 8.270 0.029 0.012 0.436 216 A N -2.693 120.095 122.820 -0.053 0.000 2.121 216 A HA -0.080 nan 4.320 nan 0.000 0.218 216 A C -0.724 176.858 177.584 -0.004 0.000 1.154 216 A CA 1.076 53.121 52.037 0.013 0.000 0.679 216 A CB 0.412 19.423 19.000 0.019 0.000 0.795 216 A HN -0.477 7.558 8.150 -0.055 0.082 0.458 217 V N -2.238 117.549 119.914 -0.212 0.000 2.715 217 V HA -0.164 nan 4.120 nan 0.000 0.299 217 V C 0.141 176.222 176.094 -0.022 0.000 1.054 217 V CA 0.419 62.610 62.300 -0.181 0.000 1.077 217 V CB -0.541 31.085 31.823 -0.328 0.000 0.972 217 V HN -0.853 6.980 8.190 -0.306 0.173 0.484 218 R N 6.201 126.737 120.500 0.060 0.000 1.181 218 R HA -0.369 nan 4.340 nan 0.000 0.422 218 R C -1.967 174.387 176.300 0.089 0.000 1.335 218 R CA 0.293 56.426 56.100 0.054 0.000 1.047 218 R CB -0.398 29.880 30.300 -0.037 0.000 3.189 218 R HN 0.637 8.939 8.270 0.053 0.000 0.504 219 H N 4.804 123.865 119.070 -0.015 0.000 3.017 219 H HA 0.128 nan 4.556 nan 0.000 0.340 219 H C -1.486 173.867 175.328 0.041 0.000 1.014 219 H CA -1.120 54.956 56.048 0.046 0.000 1.341 219 H CB 2.476 32.256 29.762 0.030 0.000 1.739 219 H HN 0.380 8.743 8.280 0.138 0.000 0.506 220 H N 3.799 122.899 119.070 0.049 0.000 2.929 220 H HA -0.082 nan 4.556 nan 0.000 0.317 220 H C 0.450 175.809 175.328 0.050 0.000 1.031 220 H CA 0.741 56.809 56.048 0.034 0.000 1.466 220 H CB 0.428 30.193 29.762 0.005 0.000 1.482 220 H HN 0.330 8.824 8.280 0.357 0.000 0.561 221 N N 0.000 118.765 118.700 0.108 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 0.082 0.000 1.341 221 N HN 0.000 8.408 8.380 0.046 0.000 0.667