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 1gtp_1_T DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTc EHHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY cVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.305 177.300 0.009 0.000 1.155 1 P CA 0.000 63.104 63.100 0.007 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 S N -1.144 114.562 115.700 0.009 0.000 6.434 2 S HA 0.139 nan 4.470 nan 0.000 0.095 2 S C -1.081 173.528 174.600 0.015 0.000 1.248 2 S CA 0.268 58.475 58.200 0.013 0.000 1.312 2 S CB 0.817 64.021 63.200 0.007 0.000 1.909 2 S HN -0.341 7.973 8.310 0.007 0.000 0.583 3 L N 2.322 123.545 121.223 0.001 0.000 2.331 3 L HA 0.241 nan 4.340 nan 0.000 0.275 3 L C -0.340 176.518 176.870 -0.020 0.000 1.022 3 L CA -0.611 54.224 54.840 -0.007 0.000 0.812 3 L CB 1.711 43.746 42.059 -0.041 0.000 1.257 3 L HN -0.252 7.974 8.230 -0.008 0.000 0.435 4 S N 2.736 118.424 115.700 -0.020 0.000 2.624 4 S HA 0.142 nan 4.470 nan 0.000 0.263 4 S C 0.792 175.358 174.600 -0.057 0.000 1.287 4 S CA -0.668 57.520 58.200 -0.020 0.000 0.990 4 S CB 1.276 64.484 63.200 0.013 0.000 0.950 4 S HN 0.279 8.584 8.310 -0.009 0.000 0.561 5 K N 2.273 122.648 120.400 -0.041 0.000 2.063 5 K HA -0.363 nan 4.320 nan 0.000 0.208 5 K C 2.305 178.852 176.600 -0.088 0.000 1.048 5 K CA 3.516 59.771 56.287 -0.053 0.000 0.928 5 K CB -0.224 32.258 32.500 -0.030 0.000 0.713 5 K HN 0.681 8.917 8.250 -0.022 0.000 0.442 6 E N -1.070 119.080 120.200 -0.084 0.000 2.031 6 E HA -0.279 nan 4.350 nan 0.000 0.193 6 E C 2.022 178.380 176.600 -0.403 0.000 0.994 6 E CA 3.024 59.344 56.400 -0.132 0.000 0.800 6 E CB -0.885 28.828 29.700 0.023 0.000 0.752 6 E HN 0.142 8.465 8.360 -0.043 0.012 0.447 7 A N -1.015 121.491 122.820 -0.523 0.000 1.917 7 A HA -0.321 nan 4.320 nan 0.000 0.219 7 A C 2.084 179.405 177.584 -0.439 0.000 1.182 7 A CA 3.003 54.602 52.037 -0.729 0.000 0.633 7 A CB -0.941 17.867 19.000 -0.320 0.000 0.819 7 A HN -0.351 7.622 8.150 -0.294 0.000 0.448 8 A N -1.314 121.348 122.820 -0.265 0.000 1.858 8 A HA -0.324 nan 4.320 nan 0.000 0.216 8 A C 1.967 179.453 177.584 -0.164 0.000 1.190 8 A CA 3.022 54.950 52.037 -0.182 0.000 0.617 8 A CB -0.835 18.098 19.000 -0.113 0.000 0.827 8 A HN -0.211 7.809 8.150 -0.216 0.000 0.443 9 L N -1.649 119.484 121.223 -0.150 0.000 1.971 9 L HA -0.527 nan 4.340 nan 0.000 0.215 9 L C 2.301 179.108 176.870 -0.104 0.000 1.072 9 L CA 3.422 58.196 54.840 -0.110 0.000 0.758 9 L CB -0.477 41.531 42.059 -0.084 0.000 0.889 9 L HN -0.013 8.126 8.230 -0.151 0.000 0.433 10 V N -1.383 118.455 119.914 -0.127 0.000 2.287 10 V HA -0.561 nan 4.120 nan 0.000 0.248 10 V C 1.992 178.106 176.094 0.034 0.000 1.053 10 V CA 4.647 66.941 62.300 -0.010 0.000 1.027 10 V CB -1.053 30.779 31.823 0.015 0.000 0.646 10 V HN 0.216 8.280 8.190 -0.211 0.000 0.447 11 H N -0.346 118.574 119.070 -0.251 0.000 2.319 11 H HA -0.447 nan 4.556 nan 0.000 0.299 11 H C 1.919 177.142 175.328 -0.175 0.000 1.092 11 H CA 3.748 59.567 56.048 -0.381 0.000 1.302 11 H CB -0.132 29.084 29.762 -0.911 0.000 1.373 11 H HN 0.012 8.164 8.280 -0.212 0.000 0.497 12 E N -0.908 119.113 120.200 -0.298 0.000 2.058 12 E HA -0.483 nan 4.350 nan 0.000 0.194 12 E C 2.306 178.795 176.600 -0.185 0.000 0.997 12 E CA 3.034 59.267 56.400 -0.278 0.000 0.801 12 E CB -0.149 29.455 29.700 -0.161 0.000 0.746 12 E HN 0.053 8.301 8.360 -0.187 0.000 0.450 13 A N -0.126 122.628 122.820 -0.111 0.000 1.892 13 A HA -0.288 nan 4.320 nan 0.000 0.218 13 A C 2.218 179.767 177.584 -0.058 0.000 1.188 13 A CA 3.226 55.224 52.037 -0.065 0.000 0.631 13 A CB -0.776 18.206 19.000 -0.031 0.000 0.822 13 A HN 0.167 8.257 8.150 -0.100 0.000 0.447 14 L N -2.335 118.865 121.223 -0.039 0.000 2.017 14 L HA -0.451 nan 4.340 nan 0.000 0.208 14 L C 2.365 179.206 176.870 -0.048 0.000 1.073 14 L CA 3.231 58.067 54.840 -0.006 0.000 0.745 14 L CB -0.411 41.715 42.059 0.111 0.000 0.894 14 L HN -0.090 8.126 8.230 -0.023 0.000 0.432 15 V N -1.214 118.616 119.914 -0.140 0.000 2.332 15 V HA -0.487 nan 4.120 nan 0.000 0.248 15 V C 2.675 178.713 176.094 -0.093 0.000 1.055 15 V CA 3.875 66.087 62.300 -0.147 0.000 1.038 15 V CB -1.321 30.331 31.823 -0.285 0.000 0.651 15 V HN -0.029 8.024 8.190 -0.228 0.000 0.450 16 A N 0.672 123.434 122.820 -0.096 0.000 1.883 16 A HA -0.283 nan 4.320 nan 0.000 0.217 16 A C 1.604 179.162 177.584 -0.043 0.000 1.186 16 A CA 3.034 55.032 52.037 -0.065 0.000 0.624 16 A CB -0.444 18.518 19.000 -0.063 0.000 0.822 16 A HN 0.400 8.476 8.150 -0.123 0.000 0.444 17 R N -3.130 117.347 120.500 -0.038 0.000 2.276 17 R HA 0.013 nan 4.340 nan 0.000 0.203 17 R C 0.076 176.366 176.300 -0.018 0.000 1.017 17 R CA -0.735 55.350 56.100 -0.025 0.000 1.010 17 R CB -0.116 30.170 30.300 -0.023 0.000 0.900 17 R HN -0.145 8.099 8.270 -0.045 0.000 0.469 18 G N -2.473 106.315 108.800 -0.019 0.000 2.176 18 G HA2 -0.337 nan 3.960 nan 0.000 0.252 18 G HA3 -0.337 nan 3.960 nan 0.000 0.252 18 G C 0.003 174.906 174.900 0.005 0.000 1.024 18 G CA 0.627 45.723 45.100 -0.007 0.000 0.755 18 G HN -0.398 7.677 8.290 -0.030 0.197 0.507 19 L N -2.417 118.810 121.223 0.007 0.000 2.728 19 L HA 0.193 nan 4.340 nan 0.000 0.238 19 L C -0.775 176.125 176.870 0.050 0.000 1.143 19 L CA -0.888 53.962 54.840 0.016 0.000 0.937 19 L CB 0.237 42.292 42.059 -0.007 0.000 1.225 19 L HN -0.189 8.018 8.230 -0.001 0.023 0.507 20 E N -1.666 118.579 120.200 0.075 0.000 2.392 20 E HA -0.061 nan 4.350 nan 0.000 0.259 20 E C -0.099 176.579 176.600 0.129 0.000 1.108 20 E CA -0.264 56.226 56.400 0.151 0.000 0.916 20 E CB 1.221 31.025 29.700 0.173 0.000 0.989 20 E HN -0.601 7.726 8.360 0.048 0.062 0.432 21 T N 4.380 119.029 114.554 0.159 0.000 2.888 21 T HA 0.164 nan 4.350 nan 0.000 0.301 21 T C -1.826 172.926 174.700 0.086 0.000 1.001 21 T CA -0.553 61.607 62.100 0.100 0.000 1.147 21 T CB -0.192 68.724 68.868 0.081 0.000 0.931 21 T HN 0.234 8.610 8.240 0.227 0.000 0.541 22 P HA -0.111 nan 4.420 nan 0.000 0.252 22 P C -1.452 175.870 177.300 0.037 0.000 1.183 22 P CA 0.541 63.667 63.100 0.044 0.000 0.973 22 P CB -0.323 31.395 31.700 0.032 0.000 0.990 23 L N 2.611 123.867 121.223 0.055 0.000 2.341 23 L HA 0.322 nan 4.340 nan 0.000 0.267 23 L C -0.241 176.653 176.870 0.040 0.000 1.009 23 L CA -0.735 54.133 54.840 0.047 0.000 0.819 23 L CB 2.331 44.436 42.059 0.077 0.000 1.323 23 L HN -0.069 8.204 8.230 0.072 0.000 0.425 24 R N 2.611 123.125 120.500 0.024 0.000 2.589 24 R HA 0.432 nan 4.340 nan 0.000 0.293 24 R C -2.023 174.287 176.300 0.016 0.000 0.963 24 R CA -2.674 53.435 56.100 0.015 0.000 0.905 24 R CB 0.635 30.935 30.300 0.000 0.000 1.144 24 R HN 0.184 8.465 8.270 0.017 0.000 0.459 25 P HA 0.091 nan 4.420 nan 0.000 0.268 25 P C -2.033 175.263 177.300 -0.007 0.000 1.205 25 P CA -0.990 62.116 63.100 0.009 0.000 0.771 25 P CB -0.062 31.640 31.700 0.003 0.000 0.858 26 P HA -0.030 nan 4.420 nan 0.000 0.257 26 P C -0.048 177.225 177.300 -0.046 0.000 1.189 26 P CA 0.056 63.155 63.100 -0.002 0.000 0.780 26 P CB 0.532 32.243 31.700 0.019 0.000 0.772 27 V N 3.698 123.569 119.914 -0.071 0.000 2.380 27 V HA -0.195 nan 4.120 nan 0.000 0.251 27 V C 0.591 176.414 176.094 -0.452 0.000 1.063 27 V CA 1.686 63.859 62.300 -0.212 0.000 1.055 27 V CB -0.352 31.392 31.823 -0.132 0.000 0.657 27 V HN 0.348 8.519 8.190 -0.031 0.000 0.455 28 H N -3.790 115.293 119.070 0.021 0.000 3.038 28 H HA 0.191 nan 4.556 nan 0.000 0.362 28 H C -1.284 174.058 175.328 0.024 0.000 1.167 28 H CA -1.237 54.823 56.048 0.021 0.000 1.197 28 H CB 2.306 32.081 29.762 0.022 0.000 1.840 28 H HN -0.483 7.799 8.280 0.033 0.019 0.540 29 E N 3.998 124.292 120.200 0.156 0.000 1.939 29 E HA -0.056 nan 4.350 nan 0.000 0.259 29 E C -0.713 175.938 176.600 0.086 0.000 1.259 29 E CA 0.440 56.896 56.400 0.093 0.000 0.971 29 E CB -0.606 29.137 29.700 0.071 0.000 1.055 29 E HN 0.221 8.686 8.360 0.174 0.000 0.420 30 M N 4.380 124.030 119.600 0.082 0.000 2.423 30 M HA 0.094 nan 4.480 nan 0.000 0.335 30 M C -0.444 175.891 176.300 0.057 0.000 1.177 30 M CA -0.716 54.625 55.300 0.068 0.000 1.038 30 M CB 1.863 34.509 32.600 0.076 0.000 1.641 30 M HN -0.351 7.989 8.290 0.083 0.000 0.455 31 D N 2.493 122.922 120.400 0.048 0.000 2.372 31 D HA 0.068 nan 4.640 nan 0.000 0.243 31 D C 0.663 176.994 176.300 0.051 0.000 1.121 31 D CA 0.476 54.502 54.000 0.044 0.000 0.898 31 D CB 0.932 41.753 40.800 0.036 0.000 1.202 31 D HN 0.093 8.490 8.370 0.045 0.000 0.428 32 N N 2.692 121.422 118.700 0.051 0.000 2.205 32 N HA -0.402 nan 4.740 nan 0.000 0.186 32 N C 1.752 177.298 175.510 0.060 0.000 1.015 32 N CA 3.374 56.460 53.050 0.059 0.000 0.862 32 N CB -0.217 38.304 38.487 0.056 0.000 0.986 32 N HN 0.574 8.982 8.380 0.046 0.000 0.429 33 E N -1.992 118.238 120.200 0.049 0.000 2.058 33 E HA -0.352 nan 4.350 nan 0.000 0.194 33 E C 2.281 178.913 176.600 0.054 0.000 0.997 33 E CA 3.949 60.377 56.400 0.046 0.000 0.801 33 E CB -0.496 29.224 29.700 0.033 0.000 0.746 33 E HN 0.648 9.012 8.360 0.043 0.022 0.450 34 T N -2.959 111.626 114.554 0.052 0.000 2.821 34 T HA -0.137 nan 4.350 nan 0.000 0.267 34 T C 2.153 176.895 174.700 0.070 0.000 1.046 34 T CA 3.279 65.412 62.100 0.054 0.000 1.139 34 T CB -0.713 68.182 68.868 0.045 0.000 0.871 34 T HN -0.387 7.794 8.240 0.048 0.087 0.454 35 R N 1.692 122.238 120.500 0.077 0.000 2.073 35 R HA -0.363 nan 4.340 nan 0.000 0.234 35 R C 2.175 178.538 176.300 0.105 0.000 1.134 35 R CA 3.814 59.970 56.100 0.093 0.000 0.952 35 R CB -0.187 30.169 30.300 0.093 0.000 0.850 35 R HN -0.154 8.087 8.270 0.070 0.071 0.433 36 K N -0.439 120.019 120.400 0.097 0.000 2.009 36 K HA -0.401 nan 4.320 nan 0.000 0.210 36 K C 2.439 179.098 176.600 0.099 0.000 1.049 36 K CA 3.509 59.856 56.287 0.100 0.000 0.929 36 K CB -0.271 32.284 32.500 0.092 0.000 0.714 36 K HN 0.262 8.565 8.250 0.088 0.000 0.440 37 S N -0.087 115.671 115.700 0.097 0.000 2.370 37 S HA -0.345 nan 4.470 nan 0.000 0.226 37 S C 2.304 176.942 174.600 0.062 0.000 1.033 37 S CA 3.197 61.452 58.200 0.092 0.000 1.011 37 S CB -0.321 62.928 63.200 0.082 0.000 0.852 37 S HN -0.241 8.122 8.310 0.089 0.000 0.457 38 L N 1.999 123.272 121.223 0.082 0.000 2.017 38 L HA -0.344 nan 4.340 nan 0.000 0.208 38 L C 2.240 179.225 176.870 0.192 0.000 1.073 38 L CA 2.990 57.896 54.840 0.109 0.000 0.745 38 L CB -0.342 41.803 42.059 0.144 0.000 0.894 38 L HN -0.140 8.142 8.230 0.086 0.000 0.432 39 I N -1.062 119.616 120.570 0.179 0.000 2.179 39 I HA -0.627 nan 4.170 nan 0.000 0.242 39 I C 1.695 177.868 176.117 0.092 0.000 1.088 39 I CA 4.112 65.521 61.300 0.182 0.000 1.357 39 I CB -0.488 37.601 38.000 0.149 0.000 1.051 39 I HN 0.236 8.533 8.210 0.146 0.000 0.409 40 A N -1.136 121.691 122.820 0.010 0.000 1.908 40 A HA -0.341 nan 4.320 nan 0.000 0.218 40 A C 2.073 179.585 177.584 -0.120 0.000 1.181 40 A CA 3.495 55.466 52.037 -0.110 0.000 0.627 40 A CB -1.090 17.794 19.000 -0.192 0.000 0.818 40 A HN 0.576 8.748 8.150 0.037 0.000 0.445 41 G N -2.081 106.667 108.800 -0.087 0.000 2.421 41 G HA2 -0.374 nan 3.960 nan 0.000 0.216 41 G HA3 -0.374 nan 3.960 nan 0.000 0.216 41 G C 1.402 176.216 174.900 -0.144 0.000 1.171 41 G CA 2.147 47.164 45.100 -0.138 0.000 0.775 41 G HN 0.004 8.188 8.290 -0.045 0.078 0.543 42 H N 2.577 121.632 119.070 -0.025 0.000 2.387 42 H HA -0.182 nan 4.556 nan 0.000 0.299 42 H C 2.601 177.916 175.328 -0.021 0.000 1.090 42 H CA 3.826 59.867 56.048 -0.012 0.000 1.332 42 H CB -0.022 29.746 29.762 0.010 0.000 1.386 42 H HN -0.325 7.959 8.280 0.007 0.000 0.516 43 M N -1.032 118.610 119.600 0.070 0.000 2.132 43 M HA -0.248 nan 4.480 nan 0.000 0.263 43 M C 2.278 178.564 176.300 -0.024 0.000 1.065 43 M CA 1.963 57.268 55.300 0.008 0.000 1.122 43 M CB -1.423 31.145 32.600 -0.053 0.000 1.365 43 M HN 0.318 8.568 8.290 0.070 0.082 0.411 44 T N 2.841 117.358 114.554 -0.060 0.000 2.665 44 T HA -0.395 nan 4.350 nan 0.000 0.268 44 T C 2.315 176.992 174.700 -0.039 0.000 1.035 44 T CA 5.295 67.354 62.100 -0.068 0.000 1.151 44 T CB -0.804 68.007 68.868 -0.095 0.000 0.862 44 T HN 0.315 8.506 8.240 -0.081 0.000 0.438 45 E N 0.820 121.001 120.200 -0.032 0.000 2.077 45 E HA -0.274 nan 4.350 nan 0.000 0.193 45 E C 2.313 178.916 176.600 0.005 0.000 0.989 45 E CA 2.756 59.147 56.400 -0.015 0.000 0.800 45 E CB -0.701 28.991 29.700 -0.014 0.000 0.746 45 E HN -0.415 7.918 8.360 -0.044 0.000 0.452 46 I N 0.430 121.012 120.570 0.020 0.000 2.179 46 I HA -0.544 nan 4.170 nan 0.000 0.242 46 I C 2.237 178.362 176.117 0.013 0.000 1.088 46 I CA 3.786 65.100 61.300 0.025 0.000 1.357 46 I CB -0.171 37.852 38.000 0.039 0.000 1.051 46 I HN -0.192 7.964 8.210 0.028 0.070 0.409 47 M N -1.603 117.999 119.600 0.003 0.000 2.117 47 M HA -0.523 nan 4.480 nan 0.000 0.262 47 M C 2.372 178.671 176.300 -0.002 0.000 1.065 47 M CA 4.295 59.594 55.300 -0.002 0.000 1.114 47 M CB -0.309 32.283 32.600 -0.013 0.000 1.361 47 M HN 0.133 8.423 8.290 -0.001 0.000 0.408 48 Q N -0.782 119.015 119.800 -0.006 0.000 2.124 48 Q HA -0.263 nan 4.340 nan 0.000 0.202 48 Q C 3.294 179.294 176.000 -0.000 0.000 0.977 48 Q CA 2.912 58.712 55.803 -0.006 0.000 0.850 48 Q CB -0.084 28.648 28.738 -0.010 0.000 0.901 48 Q HN -0.268 7.996 8.270 -0.010 0.000 0.429 49 L N -0.291 120.934 121.223 0.003 0.000 2.191 49 L HA -0.296 nan 4.340 nan 0.000 0.212 49 L C 1.487 178.361 176.870 0.008 0.000 1.103 49 L CA 2.803 57.647 54.840 0.007 0.000 0.769 49 L CB -0.089 41.976 42.059 0.011 0.000 0.908 49 L HN 0.025 8.183 8.230 0.004 0.074 0.438 50 L N -5.030 116.198 121.223 0.009 0.000 2.599 50 L HA -0.066 nan 4.340 nan 0.000 0.230 50 L C -0.036 176.839 176.870 0.007 0.000 1.141 50 L CA 0.224 55.070 54.840 0.010 0.000 0.877 50 L CB 0.156 42.222 42.059 0.012 0.000 1.009 50 L HN -0.550 7.553 8.230 0.008 0.132 0.447 51 N N -3.861 114.842 118.700 0.004 0.000 2.829 51 N HA -0.310 nan 4.740 nan 0.000 0.250 51 N C -0.624 174.887 175.510 0.001 0.000 1.090 51 N CA 1.101 54.152 53.050 0.002 0.000 0.781 51 N CB -1.520 36.969 38.487 0.003 0.000 1.124 51 N HN -0.125 8.035 8.380 0.003 0.222 0.559 52 L N -0.443 120.780 121.223 0.000 0.000 2.380 52 L HA 0.037 nan 4.340 nan 0.000 0.273 52 L C 0.107 176.975 176.870 -0.003 0.000 1.138 52 L CA -0.082 54.758 54.840 -0.001 0.000 0.832 52 L CB 0.419 42.477 42.059 -0.001 0.000 1.124 52 L HN -0.609 7.594 8.230 0.000 0.028 0.454 53 D N 3.616 124.015 120.400 -0.002 0.000 2.416 53 D HA -0.013 nan 4.640 nan 0.000 0.240 53 D C 0.788 177.085 176.300 -0.004 0.000 1.250 53 D CA -0.739 53.259 54.000 -0.003 0.000 0.967 53 D CB -0.538 40.261 40.800 -0.001 0.000 1.059 53 D HN 0.275 8.644 8.370 -0.001 0.000 0.512 54 L N 4.724 125.944 121.223 -0.006 0.000 2.642 54 L HA -0.210 nan 4.340 nan 0.000 0.236 54 L C 0.434 177.303 176.870 -0.003 0.000 1.169 54 L CA 1.491 56.326 54.840 -0.007 0.000 0.851 54 L CB -0.749 41.302 42.059 -0.014 0.000 0.968 54 L HN -0.086 8.140 8.230 -0.007 0.000 0.453 55 A N -1.743 121.076 122.820 -0.001 0.000 2.067 55 A HA -0.084 nan 4.320 nan 0.000 0.217 55 A C 0.312 177.898 177.584 0.002 0.000 1.156 55 A CA 0.213 52.250 52.037 0.001 0.000 0.683 55 A CB 0.488 19.488 19.000 0.000 0.000 0.808 55 A HN -0.577 7.728 8.150 -0.002 -0.157 0.455 56 D N -0.018 120.383 120.400 0.001 0.000 2.450 56 D HA -0.141 nan 4.640 nan 0.000 0.247 56 D C 1.106 177.407 176.300 0.003 0.000 1.162 56 D CA 0.706 54.707 54.000 0.001 0.000 0.879 56 D CB 1.474 42.274 40.800 -0.000 0.000 1.163 56 D HN -0.644 7.689 8.370 -0.000 0.037 0.472 57 D N 6.678 127.080 120.400 0.003 0.000 2.149 57 D HA -0.434 nan 4.640 nan 0.000 0.194 57 D C 1.768 178.071 176.300 0.004 0.000 1.001 57 D CA 3.564 57.567 54.000 0.004 0.000 0.849 57 D CB -0.455 40.346 40.800 0.002 0.000 0.939 57 D HN 0.455 8.826 8.370 0.002 0.000 0.449 58 S N -0.407 115.294 115.700 0.002 0.000 2.402 58 S HA -0.181 nan 4.470 nan 0.000 0.229 58 S C 1.919 176.520 174.600 0.001 0.000 1.021 58 S CA 2.722 60.922 58.200 0.000 0.000 0.974 58 S CB 0.030 63.229 63.200 -0.002 0.000 0.800 58 S HN -0.580 7.840 8.310 0.001 -0.109 0.484 59 L N 0.209 121.432 121.223 0.001 0.000 2.354 59 L HA -0.068 nan 4.340 nan 0.000 0.212 59 L C 2.342 179.212 176.870 0.001 0.000 1.091 59 L CA 1.144 55.983 54.840 -0.002 0.000 0.828 59 L CB 0.012 42.068 42.059 -0.004 0.000 0.973 59 L HN -0.377 7.871 8.230 0.001 -0.017 0.461 60 M N 1.418 121.022 119.600 0.008 0.000 2.113 60 M HA -0.518 nan 4.480 nan 0.000 0.255 60 M C 1.232 177.557 176.300 0.042 0.000 1.073 60 M CA 4.055 59.367 55.300 0.019 0.000 1.091 60 M CB 0.040 32.654 32.600 0.022 0.000 1.309 60 M HN 0.165 8.459 8.290 0.007 0.000 0.407 61 E N -5.177 115.054 120.200 0.052 0.000 2.502 61 E HA -0.031 nan 4.350 nan 0.000 0.194 61 E C 1.592 178.231 176.600 0.066 0.000 1.062 61 E CA 0.880 57.339 56.400 0.098 0.000 0.867 61 E CB -0.108 29.632 29.700 0.067 0.000 0.888 61 E HN 0.165 8.545 8.360 0.033 0.000 0.510 62 T N 3.143 117.704 114.554 0.012 0.000 2.635 62 T HA -0.161 nan 4.350 nan 0.000 0.267 62 T C -0.640 174.027 174.700 -0.054 0.000 1.040 62 T CA 6.594 68.683 62.100 -0.018 0.000 1.156 62 T CB -2.387 66.466 68.868 -0.025 0.000 0.863 62 T HN -0.270 7.811 8.240 0.007 0.163 0.430 63 P HA -0.248 nan 4.420 nan 0.000 0.216 63 P C 1.881 179.068 177.300 -0.189 0.000 1.150 63 P CA 3.704 66.698 63.100 -0.176 0.000 0.843 63 P CB -0.236 31.316 31.700 -0.248 0.000 0.787 64 H N -2.201 116.841 119.070 -0.045 0.000 2.333 64 H HA -0.169 nan 4.556 nan 0.000 0.302 64 H C 2.581 177.877 175.328 -0.054 0.000 1.075 64 H CA 4.107 60.131 56.048 -0.040 0.000 1.348 64 H CB -0.050 29.697 29.762 -0.026 0.000 1.393 64 H HN -0.670 7.528 8.280 -0.109 0.017 0.509 65 R N -0.159 120.380 120.500 0.065 0.000 2.091 65 R HA -0.391 nan 4.340 nan 0.000 0.238 65 R C 2.619 178.883 176.300 -0.060 0.000 1.136 65 R CA 3.813 59.914 56.100 0.003 0.000 0.959 65 R CB -0.235 30.062 30.300 -0.005 0.000 0.856 65 R HN -0.036 8.221 8.270 0.079 0.061 0.437 66 I N -0.813 119.681 120.570 -0.126 0.000 2.202 66 I HA -0.481 nan 4.170 nan 0.000 0.242 66 I C 1.352 177.235 176.117 -0.390 0.000 1.091 66 I CA 3.701 64.827 61.300 -0.290 0.000 1.368 66 I CB -0.331 37.459 38.000 -0.349 0.000 1.058 66 I HN 0.379 8.528 8.210 -0.101 0.000 0.410 67 A N -0.438 122.242 122.820 -0.233 0.000 1.873 67 A HA -0.438 nan 4.320 nan 0.000 0.218 67 A C 1.551 179.138 177.584 0.005 0.000 1.193 67 A CA 3.537 55.511 52.037 -0.106 0.000 0.629 67 A CB -1.115 17.878 19.000 -0.012 0.000 0.826 67 A HN -0.293 7.754 8.150 -0.173 0.000 0.447 68 K N -1.425 118.984 120.400 0.014 0.000 2.057 68 K HA -0.358 nan 4.320 nan 0.000 0.207 68 K C 2.005 178.627 176.600 0.038 0.000 1.049 68 K CA 3.077 59.386 56.287 0.037 0.000 0.931 68 K CB -0.063 32.452 32.500 0.025 0.000 0.714 68 K HN -0.177 8.078 8.250 0.008 0.000 0.440 69 M N 0.025 119.630 119.600 0.008 0.000 2.080 69 M HA -0.481 nan 4.480 nan 0.000 0.260 69 M C 2.192 178.549 176.300 0.094 0.000 1.068 69 M CA 3.763 59.072 55.300 0.015 0.000 1.109 69 M CB 0.018 32.611 32.600 -0.011 0.000 1.342 69 M HN -0.259 8.013 8.290 -0.030 0.000 0.405 70 Y N -2.507 117.767 120.300 -0.042 0.000 2.070 70 Y HA -0.399 nan 4.550 nan 0.000 0.279 70 Y C 2.793 178.774 175.900 0.135 0.000 1.134 70 Y CA 1.672 59.809 58.100 0.062 0.000 1.113 70 Y CB -1.169 37.470 38.460 0.299 0.000 0.981 70 Y HN -0.135 8.259 8.280 0.190 0.000 0.487 71 V N -1.223 118.873 119.914 0.303 0.000 2.295 71 V HA -0.411 nan 4.120 nan 0.000 0.246 71 V C 1.835 177.993 176.094 0.107 0.000 1.049 71 V CA 3.521 65.934 62.300 0.189 0.000 1.024 71 V CB -0.725 31.187 31.823 0.149 0.000 0.648 71 V HN -0.211 8.161 8.190 0.303 0.000 0.447 72 D N -4.235 116.209 120.400 0.072 0.000 2.277 72 D HA 0.083 nan 4.640 nan 0.000 0.209 72 D C 1.089 177.387 176.300 -0.003 0.000 0.970 72 D CA 2.228 56.247 54.000 0.032 0.000 0.874 72 D CB 0.744 41.557 40.800 0.023 0.000 0.982 72 D HN 0.196 8.507 8.370 0.080 0.107 0.504 73 E N -0.803 119.381 120.200 -0.025 0.000 2.587 73 E HA 0.115 nan 4.350 nan 0.000 0.260 73 E C 2.571 179.076 176.600 -0.158 0.000 0.928 73 E CA 1.007 57.359 56.400 -0.079 0.000 1.084 73 E CB 1.161 30.814 29.700 -0.078 0.000 2.100 73 E HN -0.478 7.778 8.360 -0.003 0.102 0.551 74 I N -2.712 117.691 120.570 -0.278 0.000 2.502 74 I HA -0.345 nan 4.170 nan 0.000 0.258 74 I C 0.350 176.130 176.117 -0.563 0.000 1.172 74 I CA 3.027 64.029 61.300 -0.496 0.000 1.430 74 I CB 0.147 37.709 38.000 -0.730 0.000 1.086 74 I HN -0.338 7.728 8.210 -0.240 0.000 0.440 75 F N -4.051 115.807 119.950 -0.154 0.000 2.683 75 F HA 0.383 nan 4.527 nan 0.000 0.306 75 F C 0.901 176.592 175.800 -0.182 0.000 1.102 75 F CA -2.753 55.126 58.000 -0.203 0.000 1.244 75 F CB -0.105 38.769 39.000 -0.209 0.000 1.029 75 F HN -0.683 7.449 8.300 -0.225 0.033 0.545 76 S N 2.875 118.552 115.700 -0.038 0.000 2.419 76 S HA -0.292 nan 4.470 nan 0.000 0.233 76 S C 2.530 177.011 174.600 -0.197 0.000 1.016 76 S CA 3.491 61.653 58.200 -0.064 0.000 0.974 76 S CB -0.467 62.704 63.200 -0.048 0.000 0.786 76 S HN 0.259 8.361 8.310 -0.083 0.158 0.492 77 G N 2.059 110.615 108.800 -0.407 0.000 2.498 77 G HA2 -0.222 nan 3.960 nan 0.000 0.219 77 G HA3 -0.222 nan 3.960 nan 0.000 0.219 77 G C 0.208 174.572 174.900 -0.894 0.000 1.119 77 G CA 1.616 46.094 45.100 -1.036 0.000 0.766 77 G HN 0.033 8.106 8.290 -0.310 0.032 0.552 78 L N -2.196 118.792 121.223 -0.392 0.000 2.376 78 L HA -0.223 nan 4.340 nan 0.000 0.219 78 L C -0.093 176.692 176.870 -0.142 0.000 1.133 78 L CA 1.020 55.721 54.840 -0.232 0.000 0.816 78 L CB -0.022 41.971 42.059 -0.109 0.000 0.933 78 L HN -0.646 7.382 8.230 -0.257 0.048 0.449 79 D N -1.493 118.844 120.400 -0.105 0.000 2.427 79 D HA 0.153 nan 4.640 nan 0.000 0.226 79 D C -0.186 176.201 176.300 0.145 0.000 1.076 79 D CA -1.839 52.186 54.000 0.042 0.000 0.849 79 D CB 0.477 41.311 40.800 0.056 0.000 1.052 79 D HN -0.514 7.607 8.370 -0.150 0.159 0.515 80 Y N 5.135 125.543 120.300 0.180 0.000 2.716 80 Y HA -0.331 nan 4.550 nan 0.000 0.302 80 Y C 0.943 176.909 175.900 0.111 0.000 1.160 80 Y CA 2.021 60.244 58.100 0.204 0.000 1.362 80 Y CB -0.705 37.755 38.460 -0.000 0.000 0.988 80 Y HN 0.532 9.036 8.280 0.373 0.000 0.546 81 A N -0.359 122.583 122.820 0.204 0.000 2.168 81 A HA -0.149 nan 4.320 nan 0.000 0.215 81 A C 0.748 178.402 177.584 0.118 0.000 1.152 81 A CA 2.042 54.156 52.037 0.128 0.000 0.716 81 A CB -0.815 18.240 19.000 0.091 0.000 0.794 81 A HN -0.309 8.145 8.150 0.189 -0.191 0.465 82 N N -2.495 116.305 118.700 0.166 0.000 2.236 82 N HA 0.051 nan 4.740 nan 0.000 0.196 82 N C -0.830 174.712 175.510 0.052 0.000 1.114 82 N CA -0.361 52.776 53.050 0.144 0.000 0.859 82 N CB 1.204 39.805 38.487 0.189 0.000 0.982 82 N HN -0.376 7.986 8.380 0.232 0.157 0.493 83 F N 3.356 123.136 119.950 -0.283 0.000 2.572 83 F HA -0.086 nan 4.527 nan 0.000 0.370 83 F C -1.727 173.858 175.800 -0.359 0.000 1.103 83 F CA -1.505 56.049 58.000 -0.745 0.000 1.286 83 F CB 1.105 39.737 39.000 -0.613 0.000 1.105 83 F HN -0.720 7.474 8.300 0.131 0.184 0.583 84 P HA 0.018 nan 4.420 nan 0.000 0.271 84 P C -1.971 175.236 177.300 -0.155 0.000 1.233 84 P CA -0.574 62.301 63.100 -0.374 0.000 0.789 84 P CB 0.765 32.194 31.700 -0.451 0.000 0.951 85 K N -0.480 119.877 120.400 -0.073 0.000 2.276 85 K HA 0.074 nan 4.320 nan 0.000 0.285 85 K C -0.606 175.986 176.600 -0.013 0.000 1.062 85 K CA -0.424 55.860 56.287 -0.004 0.000 0.918 85 K CB 0.605 33.102 32.500 -0.006 0.000 1.055 85 K HN 0.157 8.355 8.250 -0.087 0.000 0.477 86 I N 4.058 124.647 120.570 0.032 0.000 2.342 86 I HA 0.064 nan 4.170 nan 0.000 0.291 86 I C -0.778 175.348 176.117 0.016 0.000 1.010 86 I CA -0.798 60.516 61.300 0.023 0.000 1.308 86 I CB 0.949 38.992 38.000 0.071 0.000 1.400 86 I HN 0.333 8.585 8.210 0.070 0.000 0.488 87 T N 5.900 120.456 114.554 0.004 0.000 2.770 87 T HA 0.366 nan 4.350 nan 0.000 0.283 87 T C -1.508 173.198 174.700 0.010 0.000 0.988 87 T CA -1.261 60.843 62.100 0.007 0.000 0.957 87 T CB 1.028 69.898 68.868 0.004 0.000 0.930 87 T HN 0.203 8.440 8.240 -0.005 0.000 0.443 88 L N 4.393 125.625 121.223 0.015 0.000 2.385 88 L HA 0.906 nan 4.340 nan 0.000 0.273 88 L C -0.615 176.271 176.870 0.026 0.000 0.990 88 L CA -1.036 53.816 54.840 0.021 0.000 0.821 88 L CB 2.340 44.410 42.059 0.018 0.000 1.279 88 L HN 0.212 8.451 8.230 0.015 0.000 0.412 89 I N -1.078 119.513 120.570 0.035 0.000 2.607 89 I HA 0.456 nan 4.170 nan 0.000 0.305 89 I C -1.082 175.058 176.117 0.038 0.000 0.995 89 I CA -1.995 59.325 61.300 0.033 0.000 1.148 89 I CB 3.335 41.355 38.000 0.033 0.000 1.323 89 I HN 0.847 9.083 8.210 0.043 0.000 0.461 90 E N 3.482 123.701 120.200 0.031 0.000 2.415 90 E HA -0.216 nan 4.350 nan 0.000 0.263 90 E C -0.113 176.508 176.600 0.035 0.000 0.995 90 E CA 0.426 56.844 56.400 0.031 0.000 0.915 90 E CB 0.674 30.387 29.700 0.023 0.000 0.951 90 E HN 0.382 8.758 8.360 0.026 0.000 0.449 91 N N 8.298 127.022 118.700 0.040 0.000 3.193 91 N HA -0.070 nan 4.740 nan 0.000 0.312 91 N C 0.559 176.085 175.510 0.026 0.000 1.261 91 N CA -1.076 51.998 53.050 0.040 0.000 1.208 91 N CB -1.245 37.270 38.487 0.048 0.000 1.471 91 N HN 0.410 8.815 8.380 0.041 0.000 0.548 92 K N 2.200 122.613 120.400 0.023 0.000 2.211 92 K HA -0.241 nan 4.320 nan 0.000 0.203 92 K C 0.822 177.430 176.600 0.014 0.000 1.050 92 K CA 2.854 59.151 56.287 0.016 0.000 0.945 92 K CB -0.177 32.332 32.500 0.015 0.000 0.732 92 K HN 0.217 8.412 8.250 0.025 0.070 0.451 93 M N -3.863 115.746 119.600 0.015 0.000 2.539 93 M HA -0.131 nan 4.480 nan 0.000 0.261 93 M C -0.547 175.757 176.300 0.007 0.000 1.069 93 M CA 0.193 55.499 55.300 0.010 0.000 1.081 93 M CB -0.335 32.271 32.600 0.011 0.000 1.412 93 M HN -0.558 7.716 8.290 0.019 0.028 0.482 94 K N -3.960 116.445 120.400 0.009 0.000 3.244 94 K HA -0.394 nan 4.320 nan 0.000 0.270 94 K C -0.651 175.948 176.600 -0.001 0.000 1.016 94 K CA -0.028 56.262 56.287 0.005 0.000 0.754 94 K CB -2.633 29.869 32.500 0.003 0.000 1.326 94 K HN -0.491 7.647 8.250 0.013 0.120 0.465 95 V N -0.387 119.525 119.914 -0.003 0.000 2.470 95 V HA -0.098 nan 4.120 nan 0.000 0.276 95 V C -0.143 175.937 176.094 -0.025 0.000 1.040 95 V CA 1.219 63.507 62.300 -0.019 0.000 1.008 95 V CB -0.050 31.754 31.823 -0.032 0.000 0.990 95 V HN -0.235 8.297 8.190 0.004 -0.340 0.477 96 D N 3.943 124.326 120.400 -0.029 0.000 2.469 96 D HA -0.001 nan 4.640 nan 0.000 0.213 96 D C -0.280 175.992 176.300 -0.047 0.000 1.135 96 D CA 0.110 54.091 54.000 -0.033 0.000 0.834 96 D CB 0.773 41.558 40.800 -0.025 0.000 1.009 96 D HN 0.362 8.716 8.370 -0.027 0.000 0.507 97 E N -0.354 119.816 120.200 -0.049 0.000 2.227 97 E HA 0.068 nan 4.350 nan 0.000 0.268 97 E C -1.055 175.506 176.600 -0.065 0.000 0.990 97 E CA -1.027 55.345 56.400 -0.046 0.000 0.856 97 E CB 1.756 31.439 29.700 -0.027 0.000 1.159 97 E HN -0.624 7.708 8.360 -0.047 0.000 0.401 98 M N -2.788 116.796 119.600 -0.027 0.000 2.243 98 M HA 0.158 nan 4.480 nan 0.000 0.341 98 M C -0.211 176.050 176.300 -0.064 0.000 1.130 98 M CA 0.180 55.474 55.300 -0.011 0.000 1.162 98 M CB 0.906 33.637 32.600 0.218 0.000 1.497 98 M HN -0.104 8.183 8.290 -0.005 0.000 0.456 99 V N 3.694 123.484 119.914 -0.207 0.000 2.398 99 V HA 0.311 nan 4.120 nan 0.000 0.286 99 V C -0.984 175.093 176.094 -0.029 0.000 1.026 99 V CA -0.592 61.609 62.300 -0.165 0.000 0.868 99 V CB 0.987 32.613 31.823 -0.329 0.000 0.982 99 V HN 0.710 8.679 8.190 -0.369 0.000 0.443 100 T N 8.111 122.695 114.554 0.051 0.000 2.792 100 T HA 0.494 nan 4.350 nan 0.000 0.280 100 T C -0.915 173.834 174.700 0.081 0.000 0.990 100 T CA -0.730 61.434 62.100 0.106 0.000 0.960 100 T CB 0.935 69.880 68.868 0.128 0.000 0.939 100 T HN 0.217 8.479 8.240 0.036 0.000 0.439 101 V N 8.671 128.641 119.914 0.093 0.000 2.313 101 V HA 0.395 nan 4.120 nan 0.000 0.278 101 V C -1.511 174.601 176.094 0.030 0.000 1.017 101 V CA -1.045 61.289 62.300 0.056 0.000 0.823 101 V CB 0.812 32.678 31.823 0.071 0.000 1.010 101 V HN 1.137 9.401 8.190 0.122 0.000 0.443 102 R N 4.726 125.210 120.500 -0.026 0.000 2.758 102 R HA 0.454 nan 4.340 nan 0.000 0.265 102 R C -0.419 175.823 176.300 -0.097 0.000 1.016 102 R CA -1.272 54.778 56.100 -0.083 0.000 1.040 102 R CB 1.643 31.820 30.300 -0.204 0.000 1.152 102 R HN 0.275 8.523 8.270 -0.037 0.000 0.503 103 D N -2.628 117.711 120.400 -0.101 0.000 2.689 103 D HA -0.345 nan 4.640 nan 0.000 0.237 103 D C -0.296 175.982 176.300 -0.037 0.000 1.148 103 D CA 1.527 55.483 54.000 -0.074 0.000 0.656 103 D CB -1.466 39.271 40.800 -0.106 0.000 1.050 103 D HN 0.247 8.557 8.370 -0.100 0.000 0.426 104 I N -0.069 120.490 120.570 -0.018 0.000 2.471 104 I HA -0.067 nan 4.170 nan 0.000 0.286 104 I C 0.250 176.364 176.117 -0.005 0.000 1.079 104 I CA 0.368 61.664 61.300 -0.007 0.000 1.398 104 I CB 0.653 38.657 38.000 0.007 0.000 1.403 104 I HN -0.052 8.150 8.210 -0.014 0.000 0.530 105 T N 9.332 123.881 114.554 -0.008 0.000 2.817 105 T HA 0.064 nan 4.350 nan 0.000 0.295 105 T C -0.955 173.740 174.700 -0.008 0.000 0.958 105 T CA 0.900 62.995 62.100 -0.008 0.000 1.157 105 T CB -0.583 68.278 68.868 -0.011 0.000 0.898 105 T HN 0.373 8.607 8.240 -0.010 0.000 0.536 106 L N 8.179 129.397 121.223 -0.008 0.000 2.381 106 L HA 0.521 nan 4.340 nan 0.000 0.274 106 L C -2.302 174.553 176.870 -0.024 0.000 0.988 106 L CA -0.592 54.241 54.840 -0.012 0.000 0.824 106 L CB 3.788 45.845 42.059 -0.003 0.000 1.263 106 L HN 0.516 8.742 8.230 -0.005 0.000 0.410 107 T N 1.376 115.907 114.554 -0.038 0.000 2.890 107 T HA 0.523 nan 4.350 nan 0.000 0.295 107 T C -1.515 173.141 174.700 -0.073 0.000 0.993 107 T CA -1.487 60.582 62.100 -0.052 0.000 0.979 107 T CB 0.826 69.659 68.868 -0.058 0.000 0.967 107 T HN 0.156 8.373 8.240 -0.040 0.000 0.441 108 S N 2.964 118.616 115.700 -0.079 0.000 2.900 108 S HA 0.654 nan 4.470 nan 0.000 0.320 108 S C -1.816 172.727 174.600 -0.095 0.000 1.130 108 S CA -2.215 55.932 58.200 -0.088 0.000 0.863 108 S CB 1.835 64.995 63.200 -0.066 0.000 1.295 108 S HN 0.702 8.860 8.310 -0.075 0.107 0.596 109 T N 2.670 117.174 114.554 -0.083 0.000 2.879 109 T HA 0.564 nan 4.350 nan 0.000 0.290 109 T C -1.045 173.638 174.700 -0.028 0.000 0.993 109 T CA -0.083 61.975 62.100 -0.070 0.000 0.975 109 T CB 1.929 70.722 68.868 -0.124 0.000 0.981 109 T HN -0.075 8.123 8.240 -0.070 0.000 0.439 110 c N 6.192 124.819 118.600 0.046 0.000 2.610 110 c HA 0.393 nan 4.570 nan 0.000 0.382 110 c C 1.551 175.727 174.090 0.142 0.000 1.287 110 c CA -2.324 54.061 56.329 0.093 0.000 1.640 110 c CB -1.536 41.099 42.510 0.208 0.000 2.335 110 c HN 1.010 9.280 8.230 0.067 0.000 0.577 111 E N 6.154 126.401 120.200 0.079 0.000 2.396 111 E HA -0.469 nan 4.350 nan 0.000 0.200 111 E C 0.325 177.154 176.600 0.382 0.000 1.023 111 E CA 2.467 59.016 56.400 0.248 0.000 0.857 111 E CB -0.414 29.373 29.700 0.145 0.000 0.775 111 E HN 0.508 8.864 8.360 -0.007 0.000 0.525 112 H N -2.875 116.273 119.070 0.130 0.000 2.535 112 H HA -0.027 nan 4.556 nan 0.000 0.273 112 H C 0.498 175.631 175.328 -0.326 0.000 0.983 112 H CA 1.117 57.109 56.048 -0.094 0.000 1.238 112 H CB 0.642 30.331 29.762 -0.122 0.000 1.412 112 H HN -0.049 8.228 8.280 0.117 0.073 0.562 113 H N -5.132 114.133 119.070 0.324 0.000 3.650 113 H HA 0.023 nan 4.556 nan 0.000 0.260 113 H C -0.739 174.806 175.328 0.362 0.000 1.194 113 H CA -0.477 55.720 56.048 0.247 0.000 1.135 113 H CB 1.992 31.872 29.762 0.198 0.000 1.612 113 H HN -0.514 7.976 8.280 0.402 0.031 0.703 114 F N -2.470 117.593 119.950 0.189 0.000 3.039 114 F HA -0.443 nan 4.527 nan 0.000 0.287 114 F C -1.085 174.815 175.800 0.167 0.000 0.956 114 F CA 1.108 59.208 58.000 0.167 0.000 0.971 114 F CB -2.407 36.684 39.000 0.153 0.000 0.943 114 F HN -0.107 8.601 8.300 0.681 0.000 0.766 115 V N -0.517 119.567 119.914 0.283 0.000 2.919 115 V HA 0.271 nan 4.120 nan 0.000 0.316 115 V C -0.593 175.575 176.094 0.122 0.000 1.077 115 V CA -1.537 60.881 62.300 0.196 0.000 0.977 115 V CB 3.930 35.887 31.823 0.224 0.000 1.039 115 V HN -0.594 7.777 8.190 0.301 0.000 0.441 116 T N 6.136 120.736 114.554 0.077 0.000 2.934 116 T HA 0.048 nan 4.350 nan 0.000 0.306 116 T C -0.703 174.078 174.700 0.135 0.000 1.042 116 T CA 1.941 64.066 62.100 0.042 0.000 1.145 116 T CB -0.132 68.684 68.868 -0.086 0.000 0.982 116 T HN 0.164 8.434 8.240 0.050 0.000 0.544 117 I N 6.118 126.697 120.570 0.014 0.000 2.410 117 I HA 0.402 nan 4.170 nan 0.000 0.286 117 I C -2.441 173.650 176.117 -0.042 0.000 1.009 117 I CA -0.681 60.550 61.300 -0.115 0.000 1.111 117 I CB 2.720 40.562 38.000 -0.264 0.000 1.262 117 I HN 0.509 8.703 8.210 -0.027 0.000 0.443 118 D N 8.027 128.441 120.400 0.023 0.000 2.492 118 D HA 0.756 nan 4.640 nan 0.000 0.248 118 D C -1.677 174.627 176.300 0.007 0.000 1.101 118 D CA -1.568 52.459 54.000 0.045 0.000 0.840 118 D CB 3.147 44.042 40.800 0.157 0.000 1.209 118 D HN 0.473 8.856 8.370 0.022 0.000 0.524 119 G N 3.618 112.415 108.800 -0.005 0.000 2.634 119 G HA2 0.657 nan 3.960 nan 0.000 0.309 119 G HA3 0.657 nan 3.960 nan 0.000 0.309 119 G C -2.967 171.935 174.900 0.004 0.000 1.299 119 G CA 0.323 45.423 45.100 -0.000 0.000 0.798 119 G HN 0.730 9.015 8.290 -0.008 0.000 0.490 120 K N -1.842 118.563 120.400 0.009 0.000 2.464 120 K HA 0.807 nan 4.320 nan 0.000 0.253 120 K C -2.232 174.376 176.600 0.013 0.000 0.933 120 K CA -1.407 54.885 56.287 0.007 0.000 0.801 120 K CB 4.896 37.398 32.500 0.004 0.000 1.271 120 K HN 0.641 8.899 8.250 0.013 0.000 0.430 121 A N 2.132 124.961 122.820 0.014 0.000 2.340 121 A HA 0.878 nan 4.320 nan 0.000 0.331 121 A C -1.734 175.868 177.584 0.030 0.000 1.140 121 A CA -1.994 50.060 52.037 0.029 0.000 0.801 121 A CB 2.909 21.930 19.000 0.034 0.000 1.234 121 A HN 0.640 8.795 8.150 0.008 0.000 0.469 122 T N 3.813 118.403 114.554 0.060 0.000 2.815 122 T HA 0.593 nan 4.350 nan 0.000 0.289 122 T C -1.635 173.170 174.700 0.176 0.000 1.000 122 T CA -0.187 61.965 62.100 0.085 0.000 0.958 122 T CB 0.927 69.819 68.868 0.040 0.000 0.944 122 T HN 0.528 8.814 8.240 0.077 0.000 0.442 123 V N 6.919 126.913 119.914 0.134 0.000 2.555 123 V HA 0.965 nan 4.120 nan 0.000 0.302 123 V C -2.287 173.872 176.094 0.109 0.000 1.038 123 V CA -1.842 60.510 62.300 0.087 0.000 0.887 123 V CB 2.908 34.761 31.823 0.049 0.000 0.991 123 V HN 0.844 9.096 8.190 0.104 0.000 0.434 124 A N 5.124 127.917 122.820 -0.045 0.000 2.539 124 A HA 1.122 nan 4.320 nan 0.000 0.296 124 A C -3.000 174.541 177.584 -0.072 0.000 1.073 124 A CA -1.184 50.839 52.037 -0.024 0.000 0.700 124 A CB 3.625 22.608 19.000 -0.029 0.000 1.296 124 A HN 0.571 8.577 8.150 -0.239 0.000 0.405 125 Y N -3.557 116.735 120.300 -0.013 0.000 2.624 125 Y HA 0.793 nan 4.550 nan 0.000 0.334 125 Y C -3.098 172.929 175.900 0.212 0.000 1.155 125 Y CA -1.849 56.318 58.100 0.111 0.000 1.046 125 Y CB 2.701 41.182 38.460 0.035 0.000 1.316 125 Y HN 0.523 8.833 8.280 0.051 0.000 0.457 126 I N 1.098 121.785 120.570 0.195 0.000 2.328 126 I HA 0.382 nan 4.170 nan 0.000 0.287 126 I C -2.048 174.107 176.117 0.064 0.000 1.012 126 I CA -3.381 57.916 61.300 -0.007 0.000 1.195 126 I CB 0.872 38.873 38.000 0.002 0.000 1.350 126 I HN -0.033 8.423 8.210 0.411 0.000 0.464 127 P HA -0.105 nan 4.420 nan 0.000 0.264 127 P C -1.954 175.410 177.300 0.107 0.000 1.193 127 P CA 0.224 63.408 63.100 0.140 0.000 0.763 127 P CB 0.364 32.088 31.700 0.039 0.000 0.810 128 K N 3.995 124.475 120.400 0.132 0.000 3.623 128 K HA 0.060 nan 4.320 nan 0.000 0.187 128 K C -0.022 176.616 176.600 0.063 0.000 1.136 128 K CA 0.272 56.605 56.287 0.077 0.000 1.555 128 K CB 1.099 33.642 32.500 0.072 0.000 2.144 128 K HN 0.295 8.656 8.250 0.184 0.000 0.483 129 D N -3.145 117.290 120.400 0.058 0.000 2.213 129 D HA 0.180 nan 4.640 nan 0.000 0.205 129 D C -0.301 176.030 176.300 0.053 0.000 0.961 129 D CA 2.024 56.051 54.000 0.045 0.000 0.853 129 D CB 1.594 42.414 40.800 0.033 0.000 0.967 129 D HN 0.159 8.564 8.370 0.059 0.000 0.496 130 S N -3.458 112.285 115.700 0.071 0.000 2.599 130 S HA 0.635 nan 4.470 nan 0.000 0.287 130 S C -1.434 173.243 174.600 0.128 0.000 1.105 130 S CA -1.152 57.093 58.200 0.075 0.000 0.899 130 S CB 3.126 66.356 63.200 0.050 0.000 1.100 130 S HN -0.451 7.907 8.310 0.080 0.000 0.482 131 V N 0.460 120.449 119.914 0.124 0.000 2.513 131 V HA 0.538 nan 4.120 nan 0.000 0.299 131 V C -1.419 174.750 176.094 0.125 0.000 1.035 131 V CA -1.123 61.291 62.300 0.190 0.000 0.889 131 V CB 1.791 33.699 31.823 0.142 0.000 0.988 131 V HN 0.696 8.939 8.190 0.088 0.000 0.440 132 I N 5.894 126.537 120.570 0.122 0.000 2.566 132 I HA 0.507 nan 4.170 nan 0.000 0.303 132 I C -0.402 175.747 176.117 0.054 0.000 0.983 132 I CA -1.971 59.343 61.300 0.023 0.000 1.235 132 I CB 3.249 41.184 38.000 -0.109 0.000 1.386 132 I HN -0.083 8.279 8.210 0.253 0.000 0.494 133 G N 5.000 113.815 108.800 0.025 0.000 2.343 133 G HA2 -0.006 nan 3.960 nan 0.000 0.254 133 G HA3 -0.006 nan 3.960 nan 0.000 0.254 133 G C 0.339 175.255 174.900 0.027 0.000 1.277 133 G CA -0.352 44.764 45.100 0.027 0.000 0.909 133 G HN -0.205 8.091 8.290 0.010 0.000 0.502 134 L N 3.690 124.940 121.223 0.044 0.000 1.997 134 L HA -0.596 nan 4.340 nan 0.000 0.216 134 L C 1.849 178.730 176.870 0.019 0.000 1.074 134 L CA 3.391 58.259 54.840 0.046 0.000 0.763 134 L CB -0.282 41.804 42.059 0.045 0.000 0.890 134 L HN 0.302 8.562 8.230 0.049 0.000 0.434 135 S N -2.829 112.874 115.700 0.006 0.000 2.387 135 S HA -0.380 nan 4.470 nan 0.000 0.230 135 S C 1.987 176.572 174.600 -0.025 0.000 1.035 135 S CA 2.697 60.891 58.200 -0.010 0.000 1.014 135 S CB -0.722 62.470 63.200 -0.013 0.000 0.836 135 S HN 0.034 8.348 8.310 0.008 0.000 0.466 136 K N 1.271 121.653 120.400 -0.031 0.000 2.103 136 K HA -0.265 nan 4.320 nan 0.000 0.207 136 K C 2.231 178.796 176.600 -0.059 0.000 1.048 136 K CA 2.141 58.394 56.287 -0.058 0.000 0.930 136 K CB -0.843 31.626 32.500 -0.052 0.000 0.716 136 K HN -0.490 7.640 8.250 -0.019 0.110 0.444 137 I N -0.170 120.380 120.570 -0.033 0.000 2.179 137 I HA -0.561 nan 4.170 nan 0.000 0.242 137 I C 1.522 177.635 176.117 -0.007 0.000 1.088 137 I CA 3.787 65.075 61.300 -0.020 0.000 1.357 137 I CB -0.567 37.434 38.000 0.002 0.000 1.051 137 I HN -0.437 7.657 8.210 -0.021 0.104 0.409 138 N N -0.454 118.241 118.700 -0.008 0.000 2.104 138 N HA -0.372 nan 4.740 nan 0.000 0.190 138 N C 2.446 177.945 175.510 -0.018 0.000 1.024 138 N CA 3.743 56.789 53.050 -0.006 0.000 0.853 138 N CB -0.235 38.246 38.487 -0.010 0.000 1.008 138 N HN -0.716 7.660 8.380 -0.007 0.000 0.424 139 R N -0.361 120.110 120.500 -0.048 0.000 2.081 139 R HA -0.275 nan 4.340 nan 0.000 0.235 139 R C 2.459 178.698 176.300 -0.101 0.000 1.131 139 R CA 3.338 59.387 56.100 -0.085 0.000 0.960 139 R CB -0.194 30.028 30.300 -0.129 0.000 0.856 139 R HN -0.045 8.127 8.270 -0.049 0.068 0.436 140 I N 0.064 120.574 120.570 -0.100 0.000 2.179 140 I HA -0.467 nan 4.170 nan 0.000 0.242 140 I C 1.771 177.998 176.117 0.183 0.000 1.088 140 I CA 4.341 65.618 61.300 -0.038 0.000 1.357 140 I CB -0.258 37.767 38.000 0.042 0.000 1.051 140 I HN 0.086 8.241 8.210 -0.092 0.000 0.409 141 V N -0.257 119.736 119.914 0.131 0.000 2.287 141 V HA -0.573 nan 4.120 nan 0.000 0.248 141 V C 2.016 178.179 176.094 0.115 0.000 1.053 141 V CA 4.486 66.873 62.300 0.146 0.000 1.027 141 V CB -1.070 30.796 31.823 0.072 0.000 0.646 141 V HN -0.087 8.144 8.190 0.068 0.000 0.447 142 Q N -0.132 119.697 119.800 0.048 0.000 2.050 142 Q HA -0.396 nan 4.340 nan 0.000 0.202 142 Q C 1.919 177.911 176.000 -0.014 0.000 0.980 142 Q CA 3.258 59.064 55.803 0.005 0.000 0.840 142 Q CB -0.001 28.726 28.738 -0.020 0.000 0.898 142 Q HN -0.286 8.002 8.270 0.030 0.000 0.424 143 F N 1.360 121.191 119.950 -0.198 0.000 2.027 143 F HA -0.459 nan 4.527 nan 0.000 0.297 143 F C 2.165 177.759 175.800 -0.344 0.000 1.129 143 F CA 3.676 61.462 58.000 -0.358 0.000 1.195 143 F CB -0.006 38.619 39.000 -0.625 0.000 0.960 143 F HN -0.042 8.300 8.300 0.070 0.000 0.485 144 F N -3.378 116.536 119.950 -0.060 0.000 2.293 144 F HA -0.344 nan 4.527 nan 0.000 0.300 144 F C 0.848 176.559 175.800 -0.148 0.000 1.086 144 F CA 2.811 60.725 58.000 -0.143 0.000 1.375 144 F CB -0.587 38.444 39.000 0.052 0.000 1.045 144 F HN -0.490 7.887 8.300 0.128 0.000 0.516 145 A N -3.197 119.647 122.820 0.039 0.000 1.969 145 A HA -0.149 nan 4.320 nan 0.000 0.218 145 A C 1.433 178.965 177.584 -0.087 0.000 1.169 145 A CA 1.644 53.675 52.037 -0.011 0.000 0.635 145 A CB 0.027 19.021 19.000 -0.010 0.000 0.810 145 A HN -0.414 7.664 8.150 0.065 0.111 0.445 146 Q N -1.712 117.991 119.800 -0.162 0.000 3.223 146 Q HA -0.060 nan 4.340 nan 0.000 0.299 146 Q C -1.388 174.517 176.000 -0.157 0.000 1.385 146 Q CA -0.711 54.979 55.803 -0.189 0.000 0.942 146 Q CB -2.130 26.473 28.738 -0.225 0.000 1.748 146 Q HN -0.288 7.754 8.270 -0.191 0.113 0.523 147 R N -0.905 119.560 120.500 -0.058 0.000 2.692 147 R HA 0.290 nan 4.340 nan 0.000 0.269 147 R C -3.175 173.135 176.300 0.017 0.000 1.030 147 R CA -2.738 53.362 56.100 0.001 0.000 0.882 147 R CB 2.432 32.676 30.300 -0.092 0.000 1.250 147 R HN -0.169 8.000 8.270 -0.058 0.066 0.465 148 P HA -0.075 nan 4.420 nan 0.000 0.270 148 P C -1.619 175.636 177.300 -0.075 0.000 1.242 148 P CA 0.122 63.104 63.100 -0.196 0.000 0.768 148 P CB 0.336 31.806 31.700 -0.384 0.000 0.820 149 Q N 4.175 123.948 119.800 -0.044 0.000 2.572 149 Q HA 0.443 nan 4.340 nan 0.000 0.284 149 Q C -1.663 174.318 176.000 -0.031 0.000 1.091 149 Q CA -2.035 53.756 55.803 -0.020 0.000 0.840 149 Q CB 4.843 33.577 28.738 -0.006 0.000 1.433 149 Q HN 0.878 9.119 8.270 -0.049 0.000 0.471 150 V N 0.824 120.727 119.914 -0.018 0.000 2.567 150 V HA 0.203 nan 4.120 nan 0.000 0.298 150 V C 0.162 176.272 176.094 0.026 0.000 1.047 150 V CA -0.847 61.434 62.300 -0.031 0.000 0.880 150 V CB 2.622 34.413 31.823 -0.053 0.000 1.009 150 V HN 0.220 8.410 8.190 -0.000 0.000 0.429 151 Q N 7.658 127.510 119.800 0.087 0.000 2.156 151 Q HA -0.429 nan 4.340 nan 0.000 0.211 151 Q C 1.301 177.331 176.000 0.049 0.000 0.995 151 Q CA 3.832 59.690 55.803 0.091 0.000 0.877 151 Q CB 0.139 28.985 28.738 0.180 0.000 0.920 151 Q HN 0.671 9.033 8.270 0.152 0.000 0.416 152 E N -2.394 117.827 120.200 0.036 0.000 2.118 152 E HA -0.311 nan 4.350 nan 0.000 0.195 152 E C 2.524 179.133 176.600 0.013 0.000 0.992 152 E CA 3.396 59.810 56.400 0.023 0.000 0.804 152 E CB -0.836 28.876 29.700 0.019 0.000 0.741 152 E HN 0.477 8.842 8.360 0.035 0.017 0.458 153 R N -0.761 119.747 120.500 0.013 0.000 2.062 153 R HA -0.173 nan 4.340 nan 0.000 0.226 153 R C 2.040 178.335 176.300 -0.008 0.000 1.125 153 R CA 2.659 58.762 56.100 0.005 0.000 0.966 153 R CB 0.079 30.389 30.300 0.015 0.000 0.861 153 R HN -0.378 7.784 8.270 0.016 0.117 0.433 154 L N -0.940 120.286 121.223 0.006 0.000 1.997 154 L HA -0.452 nan 4.340 nan 0.000 0.216 154 L C 1.671 178.526 176.870 -0.025 0.000 1.074 154 L CA 3.655 58.499 54.840 0.006 0.000 0.763 154 L CB -0.532 41.543 42.059 0.027 0.000 0.890 154 L HN 0.028 8.268 8.230 0.016 0.000 0.434 155 T N 0.565 115.114 114.554 -0.009 0.000 2.684 155 T HA -0.420 nan 4.350 nan 0.000 0.267 155 T C 2.403 177.072 174.700 -0.052 0.000 1.036 155 T CA 4.825 66.915 62.100 -0.015 0.000 1.148 155 T CB -0.694 68.180 68.868 0.009 0.000 0.863 155 T HN -0.048 8.197 8.240 0.008 0.000 0.436 156 Q N 0.735 120.504 119.800 -0.051 0.000 2.061 156 Q HA -0.363 nan 4.340 nan 0.000 0.204 156 Q C 2.284 178.206 176.000 -0.129 0.000 0.984 156 Q CA 3.251 59.013 55.803 -0.068 0.000 0.846 156 Q CB -0.873 27.840 28.738 -0.043 0.000 0.902 156 Q HN -0.553 7.698 8.270 -0.032 0.000 0.421 157 Q N -0.403 119.286 119.800 -0.185 0.000 2.061 157 Q HA -0.345 nan 4.340 nan 0.000 0.204 157 Q C 2.629 178.290 176.000 -0.564 0.000 0.984 157 Q CA 3.262 58.831 55.803 -0.390 0.000 0.846 157 Q CB -0.077 28.377 28.738 -0.474 0.000 0.902 157 Q HN 0.048 8.240 8.270 -0.131 0.000 0.421 158 I N -0.673 119.647 120.570 -0.416 0.000 2.208 158 I HA -0.520 nan 4.170 nan 0.000 0.245 158 I C 1.953 177.979 176.117 -0.151 0.000 1.097 158 I CA 3.623 64.772 61.300 -0.252 0.000 1.363 158 I CB -0.400 37.562 38.000 -0.064 0.000 1.051 158 I HN -0.252 7.784 8.210 -0.289 0.000 0.413 159 L N -0.027 121.119 121.223 -0.129 0.000 1.970 159 L HA -0.402 nan 4.340 nan 0.000 0.212 159 L C 1.632 178.452 176.870 -0.083 0.000 1.071 159 L CA 3.755 58.537 54.840 -0.097 0.000 0.751 159 L CB -0.316 41.692 42.059 -0.086 0.000 0.889 159 L HN -0.453 7.699 8.230 -0.130 0.000 0.432 160 I N -1.687 118.826 120.570 -0.095 0.000 2.163 160 I HA -0.690 nan 4.170 nan 0.000 0.243 160 I C 1.604 177.701 176.117 -0.034 0.000 1.085 160 I CA 4.368 65.630 61.300 -0.063 0.000 1.347 160 I CB -0.653 37.307 38.000 -0.067 0.000 1.044 160 I HN -0.187 7.951 8.210 -0.120 0.000 0.408 161 A N -0.226 122.565 122.820 -0.049 0.000 1.892 161 A HA -0.363 nan 4.320 nan 0.000 0.218 161 A C 2.089 179.732 177.584 0.098 0.000 1.188 161 A CA 3.376 55.475 52.037 0.104 0.000 0.631 161 A CB -0.941 18.201 19.000 0.237 0.000 0.822 161 A HN 0.055 8.107 8.150 -0.164 0.000 0.447 162 L N -2.586 118.653 121.223 0.027 0.000 2.027 162 L HA -0.504 nan 4.340 nan 0.000 0.206 162 L C 2.377 179.225 176.870 -0.035 0.000 1.074 162 L CA 3.067 57.895 54.840 -0.020 0.000 0.745 162 L CB -0.345 41.672 42.059 -0.070 0.000 0.898 162 L HN -0.055 8.171 8.230 -0.007 0.000 0.433 163 Q N -1.276 118.509 119.800 -0.024 0.000 2.061 163 Q HA -0.460 nan 4.340 nan 0.000 0.204 163 Q C 2.779 178.777 176.000 -0.003 0.000 0.984 163 Q CA 3.748 59.544 55.803 -0.010 0.000 0.846 163 Q CB -0.199 28.535 28.738 -0.006 0.000 0.902 163 Q HN 0.237 8.490 8.270 -0.029 0.000 0.421 164 T N 2.168 116.724 114.554 0.004 0.000 2.622 164 T HA -0.239 nan 4.350 nan 0.000 0.266 164 T C 2.200 176.906 174.700 0.009 0.000 1.047 164 T CA 4.315 66.420 62.100 0.007 0.000 1.159 164 T CB -0.477 68.398 68.868 0.013 0.000 0.863 164 T HN -0.044 8.200 8.240 0.006 0.000 0.422 165 L N -1.073 120.164 121.223 0.024 0.000 2.046 165 L HA -0.292 nan 4.340 nan 0.000 0.208 165 L C 1.954 178.819 176.870 -0.009 0.000 1.077 165 L CA 2.740 57.593 54.840 0.022 0.000 0.747 165 L CB -0.002 42.092 42.059 0.057 0.000 0.896 165 L HN -0.342 7.914 8.230 0.042 0.000 0.432 166 L N -5.834 115.366 121.223 -0.039 0.000 2.418 166 L HA -0.024 nan 4.340 nan 0.000 0.218 166 L C 0.952 177.824 176.870 0.004 0.000 1.125 166 L CA 0.293 55.104 54.840 -0.048 0.000 0.835 166 L CB 0.298 42.280 42.059 -0.129 0.000 0.953 166 L HN 0.037 8.240 8.230 -0.045 0.000 0.454 167 G N -1.075 107.729 108.800 0.007 0.000 2.246 167 G HA2 -0.445 nan 3.960 nan 0.000 0.273 167 G HA3 -0.445 nan 3.960 nan 0.000 0.273 167 G C -1.353 173.566 174.900 0.031 0.000 1.055 167 G CA 0.791 45.901 45.100 0.017 0.000 0.851 167 G HN -0.158 8.002 8.290 -0.000 0.130 0.500 168 T N -1.550 113.028 114.554 0.039 0.000 2.923 168 T HA 0.224 nan 4.350 nan 0.000 0.311 168 T C -2.197 172.538 174.700 0.058 0.000 1.183 168 T CA -1.107 61.030 62.100 0.061 0.000 1.020 168 T CB 2.948 71.883 68.868 0.111 0.000 1.165 168 T HN -0.715 7.541 8.240 0.027 0.000 0.482 169 N N -0.225 118.509 118.700 0.056 0.000 2.373 169 N HA -0.043 nan 4.740 nan 0.000 0.181 169 N C -0.241 175.330 175.510 0.102 0.000 1.082 169 N CA 0.467 53.549 53.050 0.054 0.000 0.885 169 N CB 0.429 38.938 38.487 0.035 0.000 0.977 169 N HN 0.343 8.753 8.380 0.050 0.000 0.462 170 N N 0.769 119.554 118.700 0.142 0.000 2.892 170 N HA -0.042 nan 4.740 nan 0.000 0.300 170 N C -2.124 173.633 175.510 0.411 0.000 1.211 170 N CA 0.434 53.647 53.050 0.270 0.000 1.158 170 N CB -1.178 37.402 38.487 0.155 0.000 1.455 170 N HN -0.117 8.282 8.380 0.112 0.049 0.524 171 V N 0.422 120.478 119.914 0.236 0.000 2.925 171 V HA 0.787 nan 4.120 nan 0.000 0.311 171 V C -2.459 173.378 176.094 -0.428 0.000 1.104 171 V CA -1.267 60.997 62.300 -0.059 0.000 0.954 171 V CB 4.494 36.293 31.823 -0.041 0.000 1.022 171 V HN 0.009 8.286 8.190 0.205 0.036 0.427 172 A N 4.124 126.432 122.820 -0.853 0.000 2.455 172 A HA 0.964 nan 4.320 nan 0.000 0.300 172 A C -2.684 174.519 177.584 -0.635 0.000 1.040 172 A CA -1.288 50.119 52.037 -1.050 0.000 0.697 172 A CB 3.371 20.973 19.000 -2.330 0.000 1.265 172 A HN 0.759 8.452 8.150 -0.761 0.000 0.407 173 V N 1.986 121.725 119.914 -0.291 0.000 2.686 173 V HA 0.690 nan 4.120 nan 0.000 0.306 173 V C -2.151 174.006 176.094 0.106 0.000 1.065 173 V CA -0.710 61.564 62.300 -0.044 0.000 0.894 173 V CB 3.252 35.046 31.823 -0.049 0.000 1.004 173 V HN 0.733 8.768 8.190 -0.258 0.000 0.424 174 S N 4.634 120.456 115.700 0.203 0.000 2.538 174 S HA 0.989 nan 4.470 nan 0.000 0.288 174 S C -1.917 172.739 174.600 0.093 0.000 1.108 174 S CA -2.168 56.133 58.200 0.168 0.000 0.971 174 S CB 2.008 65.322 63.200 0.189 0.000 1.041 174 S HN 0.577 9.018 8.310 0.219 0.000 0.483 175 I N 5.509 126.120 120.570 0.067 0.000 2.533 175 I HA 0.556 nan 4.170 nan 0.000 0.290 175 I C -2.730 173.416 176.117 0.049 0.000 1.056 175 I CA -0.675 60.655 61.300 0.050 0.000 1.057 175 I CB 3.886 41.913 38.000 0.044 0.000 1.240 175 I HN 0.986 9.238 8.210 0.070 0.000 0.423 176 D N 6.817 127.240 120.400 0.039 0.000 2.492 176 D HA 0.710 nan 4.640 nan 0.000 0.248 176 D C -2.577 173.745 176.300 0.037 0.000 1.101 176 D CA -1.424 52.601 54.000 0.042 0.000 0.840 176 D CB 3.388 44.209 40.800 0.034 0.000 1.209 176 D HN 0.354 8.743 8.370 0.032 0.000 0.524 177 A N 3.818 126.669 122.820 0.051 0.000 2.587 177 A HA 0.878 nan 4.320 nan 0.000 0.293 177 A C -2.664 174.949 177.584 0.047 0.000 1.087 177 A CA -1.079 50.967 52.037 0.016 0.000 0.692 177 A CB 4.273 23.238 19.000 -0.058 0.000 1.291 177 A HN 0.800 8.999 8.150 0.082 0.000 0.407 178 V N 0.172 120.072 119.914 -0.024 0.000 2.398 178 V HA 0.345 nan 4.120 nan 0.000 0.286 178 V C -1.106 174.909 176.094 -0.131 0.000 1.026 178 V CA -0.967 61.299 62.300 -0.057 0.000 0.868 178 V CB 1.543 33.273 31.823 -0.156 0.000 0.982 178 V HN 0.534 8.590 8.190 -0.043 0.108 0.443 179 H N 6.879 125.865 119.070 -0.140 0.000 2.556 179 H HA 0.392 nan 4.556 nan 0.000 0.310 179 H C 0.730 175.970 175.328 -0.146 0.000 1.057 179 H CA -0.860 55.149 56.048 -0.065 0.000 1.264 179 H CB 0.887 30.641 29.762 -0.014 0.000 1.404 179 H HN 0.453 8.829 8.280 0.160 0.000 0.462 180 Y N 4.271 124.617 120.300 0.078 0.000 2.571 180 Y HA -0.237 nan 4.550 nan 0.000 0.294 180 Y C 1.714 177.648 175.900 0.057 0.000 1.141 180 Y CA 3.820 61.953 58.100 0.054 0.000 1.308 180 Y CB -0.551 37.926 38.460 0.028 0.000 1.002 180 Y HN 0.583 9.050 8.280 0.312 0.000 0.551 181 c N -0.055 118.662 118.600 0.195 0.000 2.422 181 c HA -0.347 nan 4.570 nan 0.000 0.279 181 c C 1.368 175.479 174.090 0.034 0.000 1.305 181 c CA 4.737 61.142 56.329 0.126 0.000 1.757 181 c CB -1.805 40.856 42.510 0.253 0.000 1.962 181 c HN 0.427 8.749 8.230 0.241 0.052 0.499 182 V N -0.896 119.049 119.914 0.051 0.000 2.575 182 V HA -0.201 nan 4.120 nan 0.000 0.242 182 V C 1.613 177.693 176.094 -0.024 0.000 1.045 182 V CA 3.777 66.078 62.300 0.002 0.000 1.065 182 V CB -0.207 31.611 31.823 -0.009 0.000 0.717 182 V HN -0.117 7.980 8.190 0.090 0.147 0.467 183 K N 0.102 120.466 120.400 -0.059 0.000 2.005 183 K HA -0.200 nan 4.320 nan 0.000 0.206 183 K C 1.460 178.070 176.600 0.016 0.000 1.044 183 K CA 3.091 59.332 56.287 -0.076 0.000 0.942 183 K CB 0.213 32.558 32.500 -0.258 0.000 0.727 183 K HN -0.062 8.140 8.250 -0.081 0.000 0.439 184 A N -2.679 120.205 122.820 0.107 0.000 2.168 184 A HA -0.072 nan 4.320 nan 0.000 0.215 184 A C -0.621 177.003 177.584 0.067 0.000 1.152 184 A CA 1.308 53.433 52.037 0.147 0.000 0.716 184 A CB 0.473 19.624 19.000 0.252 0.000 0.794 184 A HN -0.273 7.845 8.150 0.132 0.111 0.465 185 R N -5.557 114.959 120.500 0.026 0.000 2.826 185 R HA 0.053 nan 4.340 nan 0.000 0.269 185 R C -0.821 175.459 176.300 -0.034 0.000 1.031 185 R CA -0.455 55.639 56.100 -0.010 0.000 0.900 185 R CB 1.880 32.162 30.300 -0.029 0.000 1.318 185 R HN -0.853 7.381 8.270 0.021 0.048 0.447 186 G N 1.342 110.116 108.800 -0.043 0.000 2.565 186 G HA2 -0.360 nan 3.960 nan 0.000 0.295 186 G HA3 -0.360 nan 3.960 nan 0.000 0.295 186 G C 0.344 175.236 174.900 -0.013 0.000 1.165 186 G CA 1.078 46.157 45.100 -0.034 0.000 0.977 186 G HN 0.233 8.500 8.290 -0.039 0.000 0.546 187 I N 4.195 124.759 120.570 -0.010 0.000 2.830 187 I HA -0.193 nan 4.170 nan 0.000 0.263 187 I C -0.545 175.568 176.117 -0.006 0.000 1.230 187 I CA -0.162 61.135 61.300 -0.005 0.000 1.480 187 I CB 0.025 38.023 38.000 -0.004 0.000 1.095 187 I HN 0.076 8.279 8.210 -0.012 0.000 0.455 188 R N -1.795 118.700 120.500 -0.009 0.000 3.264 188 R HA -0.334 nan 4.340 nan 0.000 0.251 188 R C -1.267 175.026 176.300 -0.012 0.000 0.971 188 R CA 0.508 56.604 56.100 -0.006 0.000 0.658 188 R CB -2.603 27.699 30.300 0.003 0.000 1.095 188 R HN -0.499 7.727 8.270 -0.012 0.037 0.443 189 D N -0.127 120.261 120.400 -0.021 0.000 2.352 189 D HA 0.026 nan 4.640 nan 0.000 0.245 189 D C -0.452 175.825 176.300 -0.038 0.000 1.224 189 D CA -0.026 53.960 54.000 -0.025 0.000 0.879 189 D CB 0.526 41.310 40.800 -0.026 0.000 1.057 189 D HN -0.616 7.740 8.370 -0.023 0.000 0.491 190 A N 4.426 127.229 122.820 -0.029 0.000 2.209 190 A HA 0.039 nan 4.320 nan 0.000 0.212 190 A C 0.744 178.305 177.584 -0.039 0.000 1.158 190 A CA 1.607 53.624 52.037 -0.033 0.000 0.742 190 A CB 0.646 19.639 19.000 -0.013 0.000 0.790 190 A HN 0.305 8.444 8.150 -0.019 0.000 0.472 191 T N -7.165 107.369 114.554 -0.034 0.000 2.955 191 T HA 0.195 nan 4.350 nan 0.000 0.251 191 T C 0.598 175.281 174.700 -0.029 0.000 1.002 191 T CA -0.422 61.660 62.100 -0.029 0.000 0.970 191 T CB 0.769 69.626 68.868 -0.019 0.000 1.091 191 T HN -0.384 8.082 8.240 -0.030 -0.244 0.495 192 S N 4.339 120.021 115.700 -0.031 0.000 2.572 192 S HA -0.060 nan 4.470 nan 0.000 0.279 192 S C -0.673 173.916 174.600 -0.019 0.000 1.341 192 S CA 0.414 58.600 58.200 -0.023 0.000 1.043 192 S CB 0.847 64.032 63.200 -0.025 0.000 0.887 192 S HN -0.520 8.029 8.310 -0.034 -0.259 0.516 193 A N 2.111 124.932 122.820 0.001 0.000 2.515 193 A HA 0.482 nan 4.320 nan 0.000 0.298 193 A C -1.225 176.380 177.584 0.036 0.000 1.059 193 A CA -0.370 51.683 52.037 0.027 0.000 0.698 193 A CB 2.535 21.549 19.000 0.023 0.000 1.289 193 A HN 0.068 8.218 8.150 -0.001 0.000 0.404 194 T N 3.866 118.465 114.554 0.075 0.000 2.823 194 T HA 0.326 nan 4.350 nan 0.000 0.279 194 T C -1.019 173.724 174.700 0.072 0.000 0.998 194 T CA -0.417 61.716 62.100 0.056 0.000 0.994 194 T CB 1.738 70.625 68.868 0.032 0.000 0.960 194 T HN 0.471 8.790 8.240 0.132 0.000 0.448 195 T N 6.426 121.009 114.554 0.048 0.000 2.812 195 T HA 0.671 nan 4.350 nan 0.000 0.282 195 T C -1.088 173.641 174.700 0.048 0.000 0.990 195 T CA -0.462 61.667 62.100 0.049 0.000 0.960 195 T CB 1.519 70.409 68.868 0.036 0.000 0.948 195 T HN 0.288 8.549 8.240 0.034 0.000 0.438 196 T N 1.882 116.470 114.554 0.056 0.000 2.893 196 T HA 0.561 nan 4.350 nan 0.000 0.293 196 T C -1.967 172.771 174.700 0.065 0.000 1.027 196 T CA -1.457 60.675 62.100 0.054 0.000 0.988 196 T CB 2.193 71.091 68.868 0.051 0.000 1.043 196 T HN 0.674 8.950 8.240 0.060 0.000 0.461 197 T N -2.391 112.206 114.554 0.070 0.000 2.900 197 T HA 0.801 nan 4.350 nan 0.000 0.295 197 T C -1.533 173.204 174.700 0.061 0.000 1.044 197 T CA -2.445 59.712 62.100 0.094 0.000 0.995 197 T CB 2.233 71.192 68.868 0.152 0.000 1.072 197 T HN -0.060 8.217 8.240 0.062 0.000 0.473 198 S N 1.488 117.208 115.700 0.034 0.000 2.647 198 S HA 0.354 nan 4.470 nan 0.000 0.300 198 S C -1.838 172.736 174.600 -0.042 0.000 1.129 198 S CA -0.886 57.314 58.200 -0.001 0.000 1.029 198 S CB 1.834 65.021 63.200 -0.021 0.000 1.007 198 S HN 0.999 9.331 8.310 0.037 0.000 0.484 199 L N 3.630 124.842 121.223 -0.018 0.000 2.341 199 L HA 0.785 nan 4.340 nan 0.000 0.278 199 L C -1.056 175.822 176.870 0.014 0.000 1.005 199 L CA -0.997 53.825 54.840 -0.029 0.000 0.818 199 L CB 2.071 44.162 42.059 0.054 0.000 1.259 199 L HN 0.410 8.646 8.230 0.010 0.000 0.418 200 G N -0.541 108.279 108.800 0.033 0.000 2.511 200 G HA2 0.489 nan 3.960 nan 0.000 0.318 200 G HA3 0.489 nan 3.960 nan 0.000 0.318 200 G C -1.196 173.791 174.900 0.144 0.000 1.210 200 G CA -1.759 43.380 45.100 0.066 0.000 0.969 200 G HN 0.400 8.689 8.290 -0.001 0.000 0.484 201 G N 1.129 109.978 108.800 0.081 0.000 2.652 201 G HA2 -0.500 nan 3.960 nan 0.000 0.318 201 G HA3 -0.500 nan 3.960 nan 0.000 0.318 201 G C 1.177 176.082 174.900 0.008 0.000 1.295 201 G CA 1.088 46.218 45.100 0.050 0.000 0.999 201 G HN 0.114 8.436 8.290 0.054 0.000 0.548 202 L N 2.285 123.457 121.223 -0.085 0.000 2.127 202 L HA -0.416 nan 4.340 nan 0.000 0.211 202 L C 2.592 179.331 176.870 -0.217 0.000 1.089 202 L CA 2.749 57.472 54.840 -0.195 0.000 0.757 202 L CB -0.150 41.715 42.059 -0.324 0.000 0.899 202 L HN 0.235 8.836 8.230 -0.080 -0.418 0.434 203 F N -3.026 116.890 119.950 -0.056 0.000 2.408 203 F HA -0.384 nan 4.527 nan 0.000 0.300 203 F C 1.475 177.249 175.800 -0.044 0.000 1.090 203 F CA 3.400 61.359 58.000 -0.067 0.000 1.427 203 F CB -0.792 38.111 39.000 -0.161 0.000 1.070 203 F HN -0.470 7.776 8.300 -0.043 0.029 0.549 204 K N -1.421 119.039 120.400 0.100 0.000 2.306 204 K HA -0.014 nan 4.320 nan 0.000 0.200 204 K C 1.798 178.402 176.600 0.005 0.000 1.083 204 K CA 1.724 58.044 56.287 0.056 0.000 0.959 204 K CB 0.756 33.287 32.500 0.051 0.000 0.994 204 K HN -0.259 7.863 8.250 0.074 0.172 0.492 205 S N 0.294 115.986 115.700 -0.014 0.000 2.335 205 S HA -0.149 nan 4.470 nan 0.000 0.216 205 S C 0.363 174.930 174.600 -0.055 0.000 1.032 205 S CA 2.848 61.028 58.200 -0.033 0.000 1.000 205 S CB 0.397 63.576 63.200 -0.036 0.000 0.928 205 S HN -0.169 8.136 8.310 -0.008 0.000 0.434 206 S N 2.726 118.378 115.700 -0.081 0.000 2.429 206 S HA -0.025 nan 4.470 nan 0.000 0.292 206 S C 0.394 174.925 174.600 -0.115 0.000 1.183 206 S CA -0.562 57.580 58.200 -0.097 0.000 1.088 206 S CB 0.116 63.242 63.200 -0.124 0.000 1.018 206 S HN -0.423 7.725 8.310 -0.093 0.105 0.511 207 Q N 9.332 129.055 119.800 -0.127 0.000 2.181 207 Q HA -0.393 nan 4.340 nan 0.000 0.205 207 Q C 1.438 177.302 176.000 -0.226 0.000 0.980 207 Q CA 3.552 59.213 55.803 -0.237 0.000 0.862 207 Q CB -0.184 28.443 28.738 -0.185 0.000 0.905 207 Q HN 0.779 8.991 8.270 -0.096 0.000 0.429 208 N N -1.012 117.631 118.700 -0.095 0.000 2.058 208 N HA -0.257 nan 4.740 nan 0.000 0.191 208 N C 2.024 177.526 175.510 -0.013 0.000 1.037 208 N CA 3.326 56.360 53.050 -0.027 0.000 0.848 208 N CB -0.269 38.202 38.487 -0.026 0.000 1.021 208 N HN -0.074 8.229 8.380 -0.086 0.025 0.422 209 T N 3.425 117.936 114.554 -0.071 0.000 2.708 209 T HA -0.301 nan 4.350 nan 0.000 0.266 209 T C 1.762 176.492 174.700 0.051 0.000 1.037 209 T CA 4.312 66.351 62.100 -0.102 0.000 1.146 209 T CB -0.445 68.227 68.868 -0.326 0.000 0.865 209 T HN -0.484 7.694 8.240 -0.104 0.000 0.435 210 R N 1.581 122.103 120.500 0.036 0.000 2.094 210 R HA -0.507 nan 4.340 nan 0.000 0.239 210 R C 1.914 178.380 176.300 0.277 0.000 1.137 210 R CA 3.827 60.031 56.100 0.173 0.000 0.943 210 R CB -0.082 30.207 30.300 -0.018 0.000 0.850 210 R HN 0.244 8.477 8.270 -0.062 0.000 0.433 211 H N -1.810 117.351 119.070 0.152 0.000 2.423 211 H HA -0.248 nan 4.556 nan 0.000 0.297 211 H C 2.753 178.152 175.328 0.118 0.000 1.075 211 H CA 2.543 58.660 56.048 0.115 0.000 1.342 211 H CB 0.014 29.816 29.762 0.066 0.000 1.395 211 H HN -0.003 8.249 8.280 -0.047 0.000 0.530 212 E N 0.204 120.557 120.200 0.254 0.000 2.077 212 E HA -0.412 nan 4.350 nan 0.000 0.193 212 E C 2.199 178.944 176.600 0.243 0.000 0.989 212 E CA 2.883 59.401 56.400 0.197 0.000 0.800 212 E CB -0.149 29.647 29.700 0.160 0.000 0.746 212 E HN -0.515 7.899 8.360 0.222 0.079 0.452 213 F N 1.056 121.133 119.950 0.211 0.000 2.060 213 F HA -0.319 nan 4.527 nan 0.000 0.295 213 F C 1.153 177.032 175.800 0.131 0.000 1.120 213 F CA 3.001 61.124 58.000 0.205 0.000 1.205 213 F CB 0.299 39.476 39.000 0.295 0.000 0.986 213 F HN -0.342 8.260 8.300 0.504 0.000 0.470 214 L N -2.878 118.347 121.223 0.003 0.000 2.081 214 L HA -0.457 nan 4.340 nan 0.000 0.212 214 L C 1.833 178.613 176.870 -0.150 0.000 1.080 214 L CA 2.757 57.514 54.840 -0.138 0.000 0.754 214 L CB -0.555 41.577 42.059 0.122 0.000 0.893 214 L HN -0.088 8.359 8.230 0.362 0.000 0.433 215 R N -2.219 118.251 120.500 -0.050 0.000 2.096 215 R HA -0.218 nan 4.340 nan 0.000 0.235 215 R C 0.826 177.072 176.300 -0.090 0.000 1.127 215 R CA 2.156 58.223 56.100 -0.056 0.000 0.968 215 R CB 0.255 30.550 30.300 -0.009 0.000 0.861 215 R HN 0.082 8.261 8.270 0.035 0.112 0.440 216 A N -1.737 121.020 122.820 -0.106 0.000 2.016 216 A HA -0.041 nan 4.320 nan 0.000 0.217 216 A C -0.156 177.364 177.584 -0.108 0.000 1.162 216 A CA 1.202 53.195 52.037 -0.074 0.000 0.662 216 A CB 0.642 19.627 19.000 -0.024 0.000 0.812 216 A HN -0.479 7.492 8.150 -0.103 0.117 0.450 217 V N -1.523 118.212 119.914 -0.298 0.000 2.694 217 V HA -0.265 nan 4.120 nan 0.000 0.306 217 V C 0.352 176.393 176.094 -0.087 0.000 1.054 217 V CA 1.098 63.232 62.300 -0.277 0.000 1.161 217 V CB -0.861 30.710 31.823 -0.420 0.000 0.916 217 V HN -0.513 7.298 8.190 -0.414 0.130 0.490 218 R N 5.815 126.312 120.500 -0.005 0.000 1.041 218 R HA -0.382 nan 4.340 nan 0.000 0.426 218 R C -1.922 174.472 176.300 0.158 0.000 1.363 218 R CA 0.455 56.587 56.100 0.053 0.000 1.277 218 R CB 0.078 30.374 30.300 -0.007 0.000 3.597 218 R HN 0.476 8.723 8.270 -0.037 0.000 0.505 219 H N 1.871 120.839 119.070 -0.170 0.000 3.766 219 H HA 0.315 nan 4.556 nan 0.000 0.346 219 H C -1.377 173.785 175.328 -0.277 0.000 1.689 219 H CA -1.413 54.465 56.048 -0.283 0.000 1.205 219 H CB 3.382 33.054 29.762 -0.149 0.000 1.575 219 H HN 0.333 8.679 8.280 0.111 0.000 0.704 220 H N -0.203 118.938 119.070 0.118 0.000 2.637 220 H HA 0.196 nan 4.556 nan 0.000 0.363 220 H C -0.877 174.484 175.328 0.054 0.000 1.131 220 H CA -0.796 55.285 56.048 0.054 0.000 1.183 220 H CB 2.334 32.106 29.762 0.017 0.000 1.637 220 H HN 0.082 8.413 8.280 0.084 0.000 0.531 221 N N 0.000 118.802 118.700 0.170 0.000 1.763 221 N HA 0.000 nan 4.740 nan 0.000 0.220 221 N CA 0.000 53.108 53.050 0.096 0.000 0.885 221 N CB 0.000 38.535 38.487 0.079 0.000 1.341 221 N HN 0.000 8.485 8.380 0.175 0.000 0.667