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_J 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 0.000 177.306 177.300 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 0.004 0.000 0.726 2 S N -1.189 114.517 115.700 0.010 0.000 6.434 2 S HA 0.140 nan 4.470 nan 0.000 0.095 2 S C -1.090 173.520 174.600 0.017 0.000 1.248 2 S CA 0.246 58.454 58.200 0.013 0.000 1.312 2 S CB 0.795 63.999 63.200 0.007 0.000 1.909 2 S HN -0.343 7.971 8.310 0.008 0.000 0.583 3 L N 2.347 123.572 121.223 0.004 0.000 2.331 3 L HA 0.237 nan 4.340 nan 0.000 0.275 3 L C -0.335 176.528 176.870 -0.013 0.000 1.022 3 L CA -0.604 54.235 54.840 -0.001 0.000 0.812 3 L CB 1.633 43.671 42.059 -0.034 0.000 1.257 3 L HN -0.243 7.984 8.230 -0.005 0.000 0.435 4 S N 2.606 118.301 115.700 -0.009 0.000 2.614 4 S HA 0.139 nan 4.470 nan 0.000 0.265 4 S C 0.786 175.360 174.600 -0.042 0.000 1.303 4 S CA -0.673 57.523 58.200 -0.008 0.000 1.000 4 S CB 1.270 64.487 63.200 0.028 0.000 0.935 4 S HN 0.279 8.591 8.310 0.004 0.000 0.551 5 K N 2.504 122.886 120.400 -0.029 0.000 2.063 5 K HA -0.383 nan 4.320 nan 0.000 0.208 5 K C 2.288 178.845 176.600 -0.072 0.000 1.048 5 K CA 3.572 59.834 56.287 -0.041 0.000 0.928 5 K CB -0.252 32.235 32.500 -0.021 0.000 0.713 5 K HN 0.684 8.927 8.250 -0.012 0.000 0.442 6 E N -1.183 118.982 120.200 -0.059 0.000 2.038 6 E HA -0.293 nan 4.350 nan 0.000 0.195 6 E C 2.059 178.446 176.600 -0.354 0.000 1.000 6 E CA 3.084 59.428 56.400 -0.093 0.000 0.803 6 E CB -0.876 28.865 29.700 0.070 0.000 0.750 6 E HN 0.166 8.506 8.360 -0.020 0.008 0.448 7 A N -1.108 121.431 122.820 -0.468 0.000 1.908 7 A HA -0.305 nan 4.320 nan 0.000 0.218 7 A C 2.081 179.421 177.584 -0.407 0.000 1.181 7 A CA 2.964 54.578 52.037 -0.705 0.000 0.627 7 A CB -0.931 17.887 19.000 -0.303 0.000 0.818 7 A HN -0.342 7.663 8.150 -0.241 0.000 0.445 8 A N -1.157 121.518 122.820 -0.242 0.000 1.858 8 A HA -0.324 nan 4.320 nan 0.000 0.216 8 A C 1.958 179.454 177.584 -0.148 0.000 1.190 8 A CA 3.016 54.954 52.037 -0.166 0.000 0.617 8 A CB -0.836 18.103 19.000 -0.102 0.000 0.827 8 A HN -0.181 7.852 8.150 -0.194 0.000 0.443 9 L N -1.690 119.452 121.223 -0.134 0.000 1.971 9 L HA -0.535 nan 4.340 nan 0.000 0.215 9 L C 2.295 179.109 176.870 -0.093 0.000 1.072 9 L CA 3.422 58.203 54.840 -0.098 0.000 0.758 9 L CB -0.539 41.477 42.059 -0.071 0.000 0.889 9 L HN 0.019 8.168 8.230 -0.134 0.000 0.433 10 V N -1.426 118.422 119.914 -0.111 0.000 2.282 10 V HA -0.561 nan 4.120 nan 0.000 0.249 10 V C 1.990 178.108 176.094 0.040 0.000 1.057 10 V CA 4.647 66.947 62.300 -0.001 0.000 1.032 10 V CB -1.036 30.800 31.823 0.021 0.000 0.645 10 V HN 0.100 8.176 8.190 -0.189 0.000 0.447 11 H N -0.416 118.515 119.070 -0.231 0.000 2.319 11 H HA -0.432 nan 4.556 nan 0.000 0.299 11 H C 1.992 177.213 175.328 -0.178 0.000 1.092 11 H CA 3.755 59.582 56.048 -0.368 0.000 1.302 11 H CB -0.119 29.121 29.762 -0.871 0.000 1.373 11 H HN -0.055 8.118 8.280 -0.179 0.000 0.497 12 E N -0.753 119.268 120.200 -0.299 0.000 2.051 12 E HA -0.476 nan 4.350 nan 0.000 0.192 12 E C 2.255 178.739 176.600 -0.192 0.000 0.991 12 E CA 3.013 59.244 56.400 -0.282 0.000 0.799 12 E CB -0.136 29.470 29.700 -0.157 0.000 0.748 12 E HN 0.061 8.315 8.360 -0.177 0.000 0.449 13 A N -0.067 122.685 122.820 -0.113 0.000 1.892 13 A HA -0.298 nan 4.320 nan 0.000 0.218 13 A C 2.235 179.782 177.584 -0.062 0.000 1.188 13 A CA 3.239 55.236 52.037 -0.067 0.000 0.631 13 A CB -0.777 18.204 19.000 -0.032 0.000 0.822 13 A HN 0.192 8.282 8.150 -0.100 0.000 0.447 14 L N -2.627 118.569 121.223 -0.044 0.000 2.017 14 L HA -0.439 nan 4.340 nan 0.000 0.208 14 L C 2.332 179.169 176.870 -0.056 0.000 1.073 14 L CA 3.207 58.041 54.840 -0.011 0.000 0.745 14 L CB -0.378 41.745 42.059 0.107 0.000 0.894 14 L HN -0.041 8.173 8.230 -0.027 0.000 0.432 15 V N -1.225 118.596 119.914 -0.156 0.000 2.343 15 V HA -0.459 nan 4.120 nan 0.000 0.247 15 V C 2.669 178.702 176.094 -0.102 0.000 1.051 15 V CA 3.823 66.027 62.300 -0.161 0.000 1.036 15 V CB -1.338 30.302 31.823 -0.304 0.000 0.654 15 V HN -0.118 7.922 8.190 -0.250 0.000 0.451 16 A N 1.050 123.809 122.820 -0.103 0.000 1.865 16 A HA -0.263 nan 4.320 nan 0.000 0.217 16 A C 1.560 179.116 177.584 -0.047 0.000 1.191 16 A CA 3.026 55.022 52.037 -0.070 0.000 0.623 16 A CB -0.423 18.538 19.000 -0.066 0.000 0.826 16 A HN 0.521 8.594 8.150 -0.130 0.000 0.444 17 R N -2.948 117.527 120.500 -0.042 0.000 2.316 17 R HA 0.004 nan 4.340 nan 0.000 0.202 17 R C 0.011 176.298 176.300 -0.021 0.000 1.029 17 R CA -0.810 55.273 56.100 -0.028 0.000 1.018 17 R CB -0.259 30.024 30.300 -0.027 0.000 0.888 17 R HN -0.168 8.073 8.270 -0.049 0.000 0.471 18 G N -2.330 106.456 108.800 -0.023 0.000 2.221 18 G HA2 -0.342 nan 3.960 nan 0.000 0.265 18 G HA3 -0.342 nan 3.960 nan 0.000 0.265 18 G C 0.001 174.902 174.900 0.002 0.000 1.041 18 G CA 0.678 45.771 45.100 -0.011 0.000 0.807 18 G HN -0.463 7.598 8.290 -0.035 0.207 0.502 19 L N -2.565 118.660 121.223 0.004 0.000 2.808 19 L HA 0.206 nan 4.340 nan 0.000 0.246 19 L C -0.857 176.043 176.870 0.050 0.000 1.153 19 L CA -0.943 53.906 54.840 0.015 0.000 0.956 19 L CB 0.304 42.358 42.059 -0.007 0.000 1.270 19 L HN -0.043 8.166 8.230 -0.005 0.018 0.528 20 E N -1.670 118.574 120.200 0.072 0.000 2.392 20 E HA -0.039 nan 4.350 nan 0.000 0.259 20 E C -0.082 176.593 176.600 0.125 0.000 1.108 20 E CA -0.338 56.150 56.400 0.146 0.000 0.916 20 E CB 1.309 31.107 29.700 0.164 0.000 0.989 20 E HN -0.603 7.722 8.360 0.044 0.061 0.432 21 T N 4.056 118.704 114.554 0.156 0.000 2.916 21 T HA 0.153 nan 4.350 nan 0.000 0.303 21 T C -1.800 172.948 174.700 0.081 0.000 1.025 21 T CA -0.447 61.711 62.100 0.097 0.000 1.142 21 T CB -0.226 68.688 68.868 0.076 0.000 0.947 21 T HN 0.250 8.624 8.240 0.225 0.000 0.544 22 P HA -0.091 nan 4.420 nan 0.000 0.252 22 P C -1.460 175.859 177.300 0.032 0.000 1.183 22 P CA 0.521 63.644 63.100 0.039 0.000 0.973 22 P CB -0.327 31.389 31.700 0.027 0.000 0.990 23 L N 2.653 123.906 121.223 0.049 0.000 2.341 23 L HA 0.323 nan 4.340 nan 0.000 0.267 23 L C -0.235 176.656 176.870 0.035 0.000 1.009 23 L CA -0.723 54.142 54.840 0.042 0.000 0.819 23 L CB 2.334 44.437 42.059 0.072 0.000 1.323 23 L HN -0.086 8.183 8.230 0.064 0.000 0.425 24 R N 2.619 123.131 120.500 0.020 0.000 2.589 24 R HA 0.434 nan 4.340 nan 0.000 0.293 24 R C -2.017 174.290 176.300 0.012 0.000 0.963 24 R CA -2.671 53.436 56.100 0.011 0.000 0.905 24 R CB 0.661 30.960 30.300 -0.002 0.000 1.144 24 R HN 0.186 8.465 8.270 0.014 0.000 0.459 25 P HA 0.100 nan 4.420 nan 0.000 0.268 25 P C -2.018 175.276 177.300 -0.010 0.000 1.205 25 P CA -1.034 62.068 63.100 0.004 0.000 0.771 25 P CB -0.069 31.630 31.700 -0.002 0.000 0.858 26 P HA -0.041 nan 4.420 nan 0.000 0.257 26 P C -0.129 177.144 177.300 -0.045 0.000 1.189 26 P CA 0.076 63.174 63.100 -0.004 0.000 0.780 26 P CB 0.438 32.148 31.700 0.018 0.000 0.772 27 V N 3.769 123.640 119.914 -0.071 0.000 2.380 27 V HA -0.215 nan 4.120 nan 0.000 0.251 27 V C 0.644 176.468 176.094 -0.450 0.000 1.063 27 V CA 1.701 63.874 62.300 -0.211 0.000 1.055 27 V CB -0.355 31.389 31.823 -0.132 0.000 0.657 27 V HN 0.370 8.541 8.190 -0.032 0.000 0.455 28 H N -3.958 115.124 119.070 0.020 0.000 3.046 28 H HA 0.187 nan 4.556 nan 0.000 0.363 28 H C -1.272 174.070 175.328 0.023 0.000 1.203 28 H CA -1.253 54.807 56.048 0.021 0.000 1.169 28 H CB 2.333 32.107 29.762 0.021 0.000 1.851 28 H HN -0.501 7.777 8.280 0.033 0.022 0.546 29 E N 3.780 124.074 120.200 0.156 0.000 1.881 29 E HA -0.037 nan 4.350 nan 0.000 0.264 29 E C -0.727 175.924 176.600 0.085 0.000 1.243 29 E CA 0.410 56.866 56.400 0.093 0.000 0.965 29 E CB -0.535 29.206 29.700 0.070 0.000 1.055 29 E HN 0.219 8.684 8.360 0.176 0.000 0.412 30 M N 4.472 124.121 119.600 0.082 0.000 2.423 30 M HA 0.119 nan 4.480 nan 0.000 0.335 30 M C -0.295 176.039 176.300 0.057 0.000 1.177 30 M CA -0.682 54.659 55.300 0.068 0.000 1.038 30 M CB 1.971 34.617 32.600 0.077 0.000 1.641 30 M HN -0.375 7.965 8.290 0.083 0.000 0.455 31 D N 2.454 122.883 120.400 0.048 0.000 2.372 31 D HA 0.077 nan 4.640 nan 0.000 0.243 31 D C 0.547 176.877 176.300 0.051 0.000 1.121 31 D CA 0.415 54.441 54.000 0.044 0.000 0.898 31 D CB 0.911 41.732 40.800 0.036 0.000 1.202 31 D HN 0.128 8.525 8.370 0.045 0.000 0.428 32 N N 2.640 121.370 118.700 0.051 0.000 2.205 32 N HA -0.395 nan 4.740 nan 0.000 0.186 32 N C 1.754 177.300 175.510 0.059 0.000 1.015 32 N CA 3.328 56.413 53.050 0.059 0.000 0.862 32 N CB -0.221 38.299 38.487 0.055 0.000 0.986 32 N HN 0.575 8.982 8.380 0.046 0.000 0.429 33 E N -1.917 118.312 120.200 0.048 0.000 2.058 33 E HA -0.340 nan 4.350 nan 0.000 0.194 33 E C 2.274 178.906 176.600 0.054 0.000 0.997 33 E CA 3.952 60.379 56.400 0.045 0.000 0.801 33 E CB -0.482 29.238 29.700 0.032 0.000 0.746 33 E HN 0.642 9.002 8.360 0.043 0.026 0.450 34 T N -2.723 111.862 114.554 0.052 0.000 2.821 34 T HA -0.146 nan 4.350 nan 0.000 0.267 34 T C 2.111 176.854 174.700 0.071 0.000 1.046 34 T CA 3.340 65.472 62.100 0.055 0.000 1.139 34 T CB -0.710 68.186 68.868 0.046 0.000 0.871 34 T HN -0.372 7.808 8.240 0.048 0.089 0.454 35 R N 1.659 122.206 120.500 0.078 0.000 2.073 35 R HA -0.383 nan 4.340 nan 0.000 0.234 35 R C 2.237 178.601 176.300 0.107 0.000 1.134 35 R CA 3.849 60.006 56.100 0.095 0.000 0.952 35 R CB -0.198 30.159 30.300 0.095 0.000 0.850 35 R HN -0.098 8.214 8.270 0.071 0.000 0.433 36 K N -0.586 119.874 120.400 0.099 0.000 2.032 36 K HA -0.382 nan 4.320 nan 0.000 0.209 36 K C 2.488 179.148 176.600 0.101 0.000 1.048 36 K CA 3.451 59.799 56.287 0.101 0.000 0.927 36 K CB -0.270 32.284 32.500 0.091 0.000 0.712 36 K HN 0.251 8.554 8.250 0.088 0.000 0.441 37 S N 0.110 115.869 115.700 0.098 0.000 2.370 37 S HA -0.325 nan 4.470 nan 0.000 0.226 37 S C 2.274 176.913 174.600 0.066 0.000 1.033 37 S CA 3.217 61.474 58.200 0.095 0.000 1.011 37 S CB -0.280 62.971 63.200 0.084 0.000 0.852 37 S HN -0.223 8.140 8.310 0.089 0.000 0.457 38 L N 2.086 123.361 121.223 0.086 0.000 2.017 38 L HA -0.346 nan 4.340 nan 0.000 0.208 38 L C 2.236 179.224 176.870 0.196 0.000 1.073 38 L CA 3.040 57.948 54.840 0.114 0.000 0.745 38 L CB -0.328 41.823 42.059 0.153 0.000 0.894 38 L HN -0.041 8.243 8.230 0.089 0.000 0.432 39 I N -1.115 119.565 120.570 0.183 0.000 2.226 39 I HA -0.620 nan 4.170 nan 0.000 0.245 39 I C 1.668 177.842 176.117 0.095 0.000 1.100 39 I CA 4.125 65.537 61.300 0.186 0.000 1.374 39 I CB -0.503 37.592 38.000 0.158 0.000 1.057 39 I HN 0.240 8.540 8.210 0.150 0.000 0.413 40 A N -1.097 121.731 122.820 0.013 0.000 1.940 40 A HA -0.317 nan 4.320 nan 0.000 0.219 40 A C 2.116 179.626 177.584 -0.123 0.000 1.176 40 A CA 3.445 55.416 52.037 -0.110 0.000 0.631 40 A CB -1.082 17.801 19.000 -0.195 0.000 0.814 40 A HN 0.521 8.695 8.150 0.039 0.000 0.446 41 G N -2.007 106.740 108.800 -0.088 0.000 2.421 41 G HA2 -0.362 nan 3.960 nan 0.000 0.216 41 G HA3 -0.362 nan 3.960 nan 0.000 0.216 41 G C 1.415 176.223 174.900 -0.154 0.000 1.171 41 G CA 2.116 47.130 45.100 -0.144 0.000 0.775 41 G HN -0.038 8.139 8.290 -0.045 0.086 0.543 42 H N 2.704 121.761 119.070 -0.022 0.000 2.387 42 H HA -0.171 nan 4.556 nan 0.000 0.299 42 H C 2.581 177.898 175.328 -0.018 0.000 1.090 42 H CA 3.866 59.909 56.048 -0.008 0.000 1.332 42 H CB 0.006 29.777 29.762 0.016 0.000 1.386 42 H HN -0.301 7.984 8.280 0.008 0.000 0.516 43 M N -1.155 118.489 119.600 0.074 0.000 2.117 43 M HA -0.263 nan 4.480 nan 0.000 0.262 43 M C 2.356 178.641 176.300 -0.024 0.000 1.065 43 M CA 1.984 57.289 55.300 0.010 0.000 1.114 43 M CB -1.456 31.113 32.600 -0.051 0.000 1.361 43 M HN 0.395 8.732 8.290 0.077 0.000 0.408 44 T N 2.754 117.271 114.554 -0.061 0.000 2.684 44 T HA -0.381 nan 4.350 nan 0.000 0.267 44 T C 2.310 176.987 174.700 -0.039 0.000 1.036 44 T CA 5.266 67.325 62.100 -0.069 0.000 1.148 44 T CB -0.786 68.024 68.868 -0.096 0.000 0.863 44 T HN 0.348 8.540 8.240 -0.080 0.000 0.436 45 E N 1.009 121.191 120.200 -0.031 0.000 2.051 45 E HA -0.275 nan 4.350 nan 0.000 0.192 45 E C 2.323 178.927 176.600 0.007 0.000 0.991 45 E CA 2.704 59.096 56.400 -0.013 0.000 0.799 45 E CB -0.716 28.979 29.700 -0.009 0.000 0.748 45 E HN -0.458 7.876 8.360 -0.043 0.000 0.449 46 I N 0.485 121.068 120.570 0.023 0.000 2.179 46 I HA -0.559 nan 4.170 nan 0.000 0.242 46 I C 2.192 178.317 176.117 0.014 0.000 1.088 46 I CA 3.846 65.163 61.300 0.027 0.000 1.357 46 I CB -0.135 37.890 38.000 0.041 0.000 1.051 46 I HN -0.019 8.144 8.210 0.032 0.066 0.409 47 M N -1.863 117.740 119.600 0.004 0.000 2.108 47 M HA -0.536 nan 4.480 nan 0.000 0.261 47 M C 2.399 178.698 176.300 -0.002 0.000 1.066 47 M CA 4.265 59.565 55.300 -0.001 0.000 1.107 47 M CB -0.334 32.258 32.600 -0.013 0.000 1.356 47 M HN 0.048 8.338 8.290 -0.000 0.000 0.406 48 Q N -0.924 118.873 119.800 -0.006 0.000 2.124 48 Q HA -0.255 nan 4.340 nan 0.000 0.202 48 Q C 3.269 179.270 176.000 0.000 0.000 0.977 48 Q CA 2.867 58.666 55.803 -0.005 0.000 0.850 48 Q CB -0.106 28.626 28.738 -0.010 0.000 0.901 48 Q HN -0.231 8.033 8.270 -0.010 0.000 0.429 49 L N -0.481 120.744 121.223 0.004 0.000 2.275 49 L HA -0.274 nan 4.340 nan 0.000 0.215 49 L C 1.333 178.208 176.870 0.009 0.000 1.119 49 L CA 2.724 57.568 54.840 0.008 0.000 0.790 49 L CB -0.071 41.995 42.059 0.012 0.000 0.919 49 L HN -0.039 8.112 8.230 0.005 0.083 0.443 50 L N -4.650 116.579 121.223 0.009 0.000 2.591 50 L HA -0.012 nan 4.340 nan 0.000 0.228 50 L C -0.140 176.734 176.870 0.007 0.000 1.133 50 L CA 0.035 54.881 54.840 0.010 0.000 0.880 50 L CB 0.096 42.163 42.059 0.012 0.000 1.033 50 L HN -0.555 7.525 8.230 0.008 0.155 0.450 51 N N -3.698 115.005 118.700 0.004 0.000 2.776 51 N HA -0.329 nan 4.740 nan 0.000 0.250 51 N C -0.602 174.909 175.510 0.001 0.000 1.112 51 N CA 1.188 54.239 53.050 0.002 0.000 0.733 51 N CB -1.556 36.932 38.487 0.003 0.000 1.097 51 N HN -0.106 8.055 8.380 0.004 0.222 0.558 52 L N -0.432 120.791 121.223 0.000 0.000 2.331 52 L HA 0.041 nan 4.340 nan 0.000 0.278 52 L C 0.127 176.995 176.870 -0.003 0.000 1.106 52 L CA -0.129 54.710 54.840 -0.001 0.000 0.824 52 L CB 0.398 42.456 42.059 -0.002 0.000 1.142 52 L HN -0.633 7.569 8.230 0.000 0.028 0.443 53 D N 4.113 124.512 120.400 -0.003 0.000 2.455 53 D HA -0.028 nan 4.640 nan 0.000 0.234 53 D C 0.792 177.090 176.300 -0.004 0.000 1.224 53 D CA -0.730 53.268 54.000 -0.003 0.000 0.999 53 D CB -0.655 40.144 40.800 -0.002 0.000 1.072 53 D HN 0.323 8.692 8.370 -0.002 0.000 0.514 54 L N 4.376 125.595 121.223 -0.007 0.000 2.642 54 L HA -0.223 nan 4.340 nan 0.000 0.236 54 L C 0.447 177.315 176.870 -0.003 0.000 1.169 54 L CA 1.502 56.337 54.840 -0.008 0.000 0.851 54 L CB -0.785 41.265 42.059 -0.015 0.000 0.968 54 L HN -0.108 8.092 8.230 -0.007 0.025 0.453 55 A N -1.960 120.859 122.820 -0.002 0.000 2.123 55 A HA -0.055 nan 4.320 nan 0.000 0.214 55 A C 0.301 177.886 177.584 0.001 0.000 1.152 55 A CA 0.069 52.107 52.037 0.001 0.000 0.728 55 A CB 0.530 19.529 19.000 -0.000 0.000 0.814 55 A HN -0.523 7.811 8.150 -0.003 -0.185 0.464 56 D N -0.012 120.388 120.400 0.000 0.000 2.417 56 D HA -0.126 nan 4.640 nan 0.000 0.250 56 D C 1.092 177.393 176.300 0.002 0.000 1.166 56 D CA 0.615 54.615 54.000 0.000 0.000 0.881 56 D CB 1.618 42.417 40.800 -0.001 0.000 1.164 56 D HN -0.601 7.726 8.370 -0.001 0.042 0.467 57 D N 6.397 126.798 120.400 0.002 0.000 2.172 57 D HA -0.404 nan 4.640 nan 0.000 0.196 57 D C 1.609 177.911 176.300 0.003 0.000 0.999 57 D CA 3.390 57.392 54.000 0.003 0.000 0.856 57 D CB -0.402 40.398 40.800 0.001 0.000 0.934 57 D HN 0.460 8.831 8.370 0.001 0.000 0.453 58 S N -0.450 115.250 115.700 0.000 0.000 2.387 58 S HA -0.160 nan 4.470 nan 0.000 0.226 58 S C 1.875 176.475 174.600 -0.001 0.000 1.026 58 S CA 2.737 60.936 58.200 -0.001 0.000 0.972 58 S CB 0.161 63.359 63.200 -0.003 0.000 0.814 58 S HN -0.608 7.838 8.310 -0.000 -0.136 0.477 59 L N 0.568 121.790 121.223 -0.001 0.000 2.307 59 L HA -0.103 nan 4.340 nan 0.000 0.211 59 L C 2.278 179.148 176.870 -0.001 0.000 1.099 59 L CA 1.324 56.162 54.840 -0.003 0.000 0.816 59 L CB -0.066 41.989 42.059 -0.005 0.000 0.952 59 L HN -0.537 7.839 8.230 -0.001 -0.146 0.455 60 M N 1.076 120.680 119.600 0.007 0.000 2.204 60 M HA -0.535 nan 4.480 nan 0.000 0.255 60 M C 1.143 177.467 176.300 0.040 0.000 1.073 60 M CA 4.055 59.365 55.300 0.018 0.000 1.084 60 M CB 0.026 32.639 32.600 0.021 0.000 1.289 60 M HN 0.139 8.432 8.290 0.005 0.000 0.419 61 E N -5.175 115.055 120.200 0.050 0.000 2.502 61 E HA -0.013 nan 4.350 nan 0.000 0.194 61 E C 1.584 178.221 176.600 0.062 0.000 1.062 61 E CA 0.732 57.190 56.400 0.096 0.000 0.867 61 E CB -0.129 29.611 29.700 0.067 0.000 0.888 61 E HN 0.205 8.583 8.360 0.031 0.000 0.510 62 T N 3.177 117.737 114.554 0.009 0.000 2.635 62 T HA -0.157 nan 4.350 nan 0.000 0.267 62 T C -0.666 173.999 174.700 -0.058 0.000 1.040 62 T CA 6.659 68.746 62.100 -0.022 0.000 1.156 62 T CB -2.359 66.492 68.868 -0.028 0.000 0.863 62 T HN -0.022 8.054 8.240 0.005 0.167 0.430 63 P HA -0.239 nan 4.420 nan 0.000 0.216 63 P C 1.880 179.063 177.300 -0.194 0.000 1.150 63 P CA 3.666 66.658 63.100 -0.180 0.000 0.843 63 P CB -0.239 31.308 31.700 -0.255 0.000 0.787 64 H N -2.250 116.792 119.070 -0.046 0.000 2.372 64 H HA -0.123 nan 4.556 nan 0.000 0.301 64 H C 2.575 177.868 175.328 -0.058 0.000 1.065 64 H CA 4.005 60.028 56.048 -0.042 0.000 1.364 64 H CB 0.005 29.750 29.762 -0.028 0.000 1.406 64 H HN -0.633 7.571 8.280 -0.092 0.021 0.521 65 R N 0.061 120.596 120.500 0.059 0.000 2.091 65 R HA -0.387 nan 4.340 nan 0.000 0.238 65 R C 2.566 178.824 176.300 -0.070 0.000 1.136 65 R CA 3.908 60.006 56.100 -0.004 0.000 0.959 65 R CB -0.205 30.088 30.300 -0.011 0.000 0.856 65 R HN 0.005 8.255 8.270 0.072 0.063 0.437 66 I N -0.914 119.575 120.570 -0.135 0.000 2.202 66 I HA -0.471 nan 4.170 nan 0.000 0.242 66 I C 1.367 177.245 176.117 -0.397 0.000 1.091 66 I CA 3.717 64.835 61.300 -0.302 0.000 1.368 66 I CB -0.334 37.452 38.000 -0.355 0.000 1.058 66 I HN 0.386 8.532 8.210 -0.107 0.000 0.410 67 A N -0.643 122.038 122.820 -0.231 0.000 1.883 67 A HA -0.415 nan 4.320 nan 0.000 0.217 67 A C 1.578 179.160 177.584 -0.002 0.000 1.186 67 A CA 3.473 55.446 52.037 -0.106 0.000 0.624 67 A CB -1.056 17.937 19.000 -0.011 0.000 0.822 67 A HN -0.343 7.706 8.150 -0.170 0.000 0.444 68 K N -1.381 119.021 120.400 0.003 0.000 2.057 68 K HA -0.324 nan 4.320 nan 0.000 0.206 68 K C 1.964 178.578 176.600 0.024 0.000 1.050 68 K CA 3.002 59.306 56.287 0.027 0.000 0.935 68 K CB -0.035 32.475 32.500 0.018 0.000 0.715 68 K HN -0.162 8.086 8.250 -0.004 0.000 0.439 69 M N 0.150 119.742 119.600 -0.013 0.000 2.080 69 M HA -0.480 nan 4.480 nan 0.000 0.260 69 M C 2.170 178.504 176.300 0.057 0.000 1.068 69 M CA 3.755 59.049 55.300 -0.011 0.000 1.109 69 M CB 0.024 32.599 32.600 -0.042 0.000 1.342 69 M HN -0.232 8.029 8.290 -0.049 0.000 0.405 70 Y N -2.527 117.721 120.300 -0.086 0.000 2.070 70 Y HA -0.403 nan 4.550 nan 0.000 0.279 70 Y C 2.726 178.680 175.900 0.091 0.000 1.134 70 Y CA 1.663 59.751 58.100 -0.019 0.000 1.113 70 Y CB -1.241 37.370 38.460 0.252 0.000 0.981 70 Y HN -0.203 8.155 8.280 0.131 0.000 0.487 71 V N -0.998 119.089 119.914 0.290 0.000 2.261 71 V HA -0.426 nan 4.120 nan 0.000 0.246 71 V C 1.965 178.120 176.094 0.102 0.000 1.047 71 V CA 3.592 66.002 62.300 0.183 0.000 1.015 71 V CB -0.736 31.175 31.823 0.146 0.000 0.642 71 V HN -0.371 7.993 8.190 0.290 0.000 0.446 72 D N -4.310 116.130 120.400 0.066 0.000 2.240 72 D HA 0.060 nan 4.640 nan 0.000 0.206 72 D C 1.131 177.429 176.300 -0.004 0.000 0.963 72 D CA 2.253 56.270 54.000 0.028 0.000 0.863 72 D CB 0.562 41.374 40.800 0.020 0.000 0.973 72 D HN 0.182 8.491 8.370 0.072 0.104 0.501 73 E N -0.900 119.283 120.200 -0.028 0.000 2.587 73 E HA 0.121 nan 4.350 nan 0.000 0.260 73 E C 2.542 179.054 176.600 -0.148 0.000 0.928 73 E CA 0.928 57.282 56.400 -0.076 0.000 1.084 73 E CB 1.251 30.905 29.700 -0.077 0.000 2.100 73 E HN -0.515 7.736 8.360 -0.011 0.103 0.551 74 I N -2.633 117.779 120.570 -0.263 0.000 2.502 74 I HA -0.332 nan 4.170 nan 0.000 0.258 74 I C 0.297 176.117 176.117 -0.496 0.000 1.172 74 I CA 3.020 64.049 61.300 -0.452 0.000 1.430 74 I CB 0.169 37.773 38.000 -0.660 0.000 1.086 74 I HN -0.292 7.777 8.210 -0.235 0.000 0.440 75 F N -4.017 115.847 119.950 -0.144 0.000 2.735 75 F HA 0.388 nan 4.527 nan 0.000 0.308 75 F C 0.875 176.569 175.800 -0.176 0.000 1.112 75 F CA -2.901 54.980 58.000 -0.197 0.000 1.235 75 F CB -0.168 38.708 39.000 -0.206 0.000 1.027 75 F HN -0.617 7.521 8.300 -0.216 0.032 0.528 76 S N 2.828 118.513 115.700 -0.025 0.000 2.442 76 S HA -0.289 nan 4.470 nan 0.000 0.236 76 S C 2.521 177.013 174.600 -0.180 0.000 1.007 76 S CA 3.447 61.614 58.200 -0.054 0.000 0.965 76 S CB -0.460 62.717 63.200 -0.038 0.000 0.773 76 S HN 0.232 8.340 8.310 -0.068 0.161 0.504 77 G N 2.032 110.600 108.800 -0.387 0.000 2.498 77 G HA2 -0.206 nan 3.960 nan 0.000 0.219 77 G HA3 -0.206 nan 3.960 nan 0.000 0.219 77 G C 0.224 174.580 174.900 -0.906 0.000 1.119 77 G CA 1.550 46.037 45.100 -1.022 0.000 0.766 77 G HN 0.070 8.150 8.290 -0.291 0.035 0.552 78 L N -2.179 118.805 121.223 -0.398 0.000 2.362 78 L HA -0.235 nan 4.340 nan 0.000 0.219 78 L C -0.137 176.654 176.870 -0.133 0.000 1.134 78 L CA 1.023 55.721 54.840 -0.235 0.000 0.807 78 L CB -0.080 41.911 42.059 -0.113 0.000 0.927 78 L HN -0.665 7.365 8.230 -0.261 0.044 0.447 79 D N -1.496 118.844 120.400 -0.100 0.000 2.427 79 D HA 0.156 nan 4.640 nan 0.000 0.226 79 D C -0.195 176.188 176.300 0.137 0.000 1.076 79 D CA -1.900 52.127 54.000 0.045 0.000 0.849 79 D CB 0.469 41.303 40.800 0.057 0.000 1.052 79 D HN -0.617 7.508 8.370 -0.146 0.158 0.515 80 Y N 5.108 125.507 120.300 0.164 0.000 2.716 80 Y HA -0.350 nan 4.550 nan 0.000 0.302 80 Y C 0.949 176.912 175.900 0.104 0.000 1.160 80 Y CA 2.105 60.318 58.100 0.187 0.000 1.362 80 Y CB -0.724 37.729 38.460 -0.011 0.000 0.988 80 Y HN 0.528 9.042 8.280 0.391 0.000 0.546 81 A N -0.483 122.454 122.820 0.195 0.000 2.168 81 A HA -0.147 nan 4.320 nan 0.000 0.215 81 A C 0.798 178.448 177.584 0.111 0.000 1.152 81 A CA 1.999 54.109 52.037 0.122 0.000 0.716 81 A CB -0.790 18.263 19.000 0.088 0.000 0.794 81 A HN -0.316 8.135 8.150 0.182 -0.192 0.465 82 N N -3.199 115.593 118.700 0.154 0.000 2.280 82 N HA 0.098 nan 4.740 nan 0.000 0.192 82 N C -0.987 174.538 175.510 0.026 0.000 1.109 82 N CA -0.530 52.598 53.050 0.130 0.000 0.855 82 N CB 0.935 39.532 38.487 0.184 0.000 0.974 82 N HN -0.134 8.220 8.380 0.216 0.155 0.482 83 F N 4.875 124.635 119.950 -0.317 0.000 2.572 83 F HA -0.059 nan 4.527 nan 0.000 0.370 83 F C -1.186 174.386 175.800 -0.380 0.000 1.103 83 F CA -2.082 55.450 58.000 -0.781 0.000 1.286 83 F CB 0.484 39.107 39.000 -0.628 0.000 1.105 83 F HN -0.564 7.621 8.300 0.108 0.180 0.583 84 P HA 0.013 nan 4.420 nan 0.000 0.271 84 P C -1.966 175.216 177.300 -0.197 0.000 1.233 84 P CA -0.560 62.296 63.100 -0.406 0.000 0.789 84 P CB 0.751 32.167 31.700 -0.472 0.000 0.951 85 K N -0.547 119.795 120.400 -0.096 0.000 2.276 85 K HA 0.082 nan 4.320 nan 0.000 0.285 85 K C -0.598 175.985 176.600 -0.029 0.000 1.062 85 K CA -0.463 55.812 56.287 -0.019 0.000 0.918 85 K CB 0.651 33.143 32.500 -0.014 0.000 1.055 85 K HN 0.150 8.338 8.250 -0.104 0.000 0.477 86 I N 3.761 124.341 120.570 0.017 0.000 2.365 86 I HA 0.054 nan 4.170 nan 0.000 0.291 86 I C -0.765 175.358 176.117 0.009 0.000 1.004 86 I CA -0.725 60.581 61.300 0.010 0.000 1.311 86 I CB 1.102 39.137 38.000 0.058 0.000 1.401 86 I HN 0.325 8.571 8.210 0.059 0.000 0.491 87 T N 5.800 120.352 114.554 -0.002 0.000 2.786 87 T HA 0.364 nan 4.350 nan 0.000 0.283 87 T C -1.527 173.177 174.700 0.007 0.000 0.992 87 T CA -1.235 60.867 62.100 0.004 0.000 0.954 87 T CB 1.048 69.916 68.868 0.001 0.000 0.934 87 T HN 0.185 8.417 8.240 -0.012 0.000 0.440 88 L N 4.205 125.435 121.223 0.013 0.000 2.386 88 L HA 0.918 nan 4.340 nan 0.000 0.271 88 L C -0.638 176.247 176.870 0.025 0.000 0.993 88 L CA -1.078 53.774 54.840 0.019 0.000 0.819 88 L CB 2.419 44.488 42.059 0.017 0.000 1.294 88 L HN 0.211 8.450 8.230 0.014 0.000 0.414 89 I N -1.259 119.331 120.570 0.034 0.000 2.648 89 I HA 0.461 nan 4.170 nan 0.000 0.304 89 I C -1.120 175.019 176.117 0.038 0.000 1.009 89 I CA -2.006 59.313 61.300 0.032 0.000 1.114 89 I CB 3.407 41.426 38.000 0.032 0.000 1.293 89 I HN 0.834 9.070 8.210 0.042 0.000 0.449 90 E N 3.606 123.824 120.200 0.031 0.000 2.415 90 E HA -0.228 nan 4.350 nan 0.000 0.263 90 E C -0.136 176.485 176.600 0.035 0.000 0.995 90 E CA 0.413 56.831 56.400 0.031 0.000 0.915 90 E CB 0.643 30.357 29.700 0.023 0.000 0.951 90 E HN 0.405 8.780 8.360 0.026 0.000 0.449 91 N N 8.290 127.014 118.700 0.040 0.000 3.127 91 N HA -0.071 nan 4.740 nan 0.000 0.317 91 N C 0.510 176.036 175.510 0.027 0.000 1.242 91 N CA -1.006 52.069 53.050 0.040 0.000 1.203 91 N CB -1.245 37.271 38.487 0.049 0.000 1.462 91 N HN 0.353 8.758 8.380 0.042 0.000 0.546 92 K N 2.374 122.787 120.400 0.023 0.000 2.288 92 K HA -0.205 nan 4.320 nan 0.000 0.201 92 K C 0.815 177.424 176.600 0.014 0.000 1.048 92 K CA 2.698 58.995 56.287 0.017 0.000 0.956 92 K CB -0.138 32.371 32.500 0.015 0.000 0.746 92 K HN 0.228 8.426 8.250 0.025 0.067 0.461 93 M N -3.503 116.106 119.600 0.015 0.000 2.549 93 M HA -0.120 nan 4.480 nan 0.000 0.260 93 M C -0.604 175.701 176.300 0.007 0.000 1.076 93 M CA 0.157 55.463 55.300 0.011 0.000 1.090 93 M CB -0.276 32.331 32.600 0.011 0.000 1.418 93 M HN -0.543 7.725 8.290 0.020 0.034 0.486 94 K N -3.801 116.605 120.400 0.010 0.000 3.257 94 K HA -0.395 nan 4.320 nan 0.000 0.270 94 K C -0.623 175.977 176.600 -0.000 0.000 0.984 94 K CA -0.001 56.290 56.287 0.006 0.000 0.739 94 K CB -2.603 29.900 32.500 0.004 0.000 1.351 94 K HN -0.528 7.610 8.250 0.014 0.121 0.463 95 V N -0.554 119.359 119.914 -0.002 0.000 2.508 95 V HA -0.107 nan 4.120 nan 0.000 0.281 95 V C -0.070 176.011 176.094 -0.022 0.000 1.041 95 V CA 1.273 63.563 62.300 -0.016 0.000 1.016 95 V CB 0.028 31.834 31.823 -0.028 0.000 0.984 95 V HN -0.298 8.220 8.190 0.006 -0.324 0.478 96 D N 3.717 124.101 120.400 -0.027 0.000 2.500 96 D HA 0.007 nan 4.640 nan 0.000 0.217 96 D C -0.334 175.940 176.300 -0.043 0.000 1.159 96 D CA 0.083 54.065 54.000 -0.030 0.000 0.828 96 D CB 0.782 41.568 40.800 -0.023 0.000 1.039 96 D HN 0.330 8.686 8.370 -0.025 0.000 0.512 97 E N 0.355 120.527 120.200 -0.046 0.000 2.222 97 E HA 0.112 nan 4.350 nan 0.000 0.272 97 E C -0.809 175.755 176.600 -0.060 0.000 0.982 97 E CA -1.233 55.141 56.400 -0.044 0.000 0.842 97 E CB 1.292 30.977 29.700 -0.027 0.000 1.144 97 E HN -0.348 7.986 8.360 -0.044 0.000 0.397 98 M N -1.647 117.939 119.600 -0.024 0.000 2.248 98 M HA 0.184 nan 4.480 nan 0.000 0.337 98 M C -0.475 175.792 176.300 -0.056 0.000 1.121 98 M CA 0.527 55.825 55.300 -0.003 0.000 1.155 98 M CB 0.803 33.536 32.600 0.222 0.000 1.514 98 M HN -0.042 8.244 8.290 -0.007 0.000 0.452 99 V N 3.673 123.473 119.914 -0.191 0.000 2.398 99 V HA 0.310 nan 4.120 nan 0.000 0.286 99 V C -0.991 175.091 176.094 -0.020 0.000 1.026 99 V CA -0.554 61.652 62.300 -0.157 0.000 0.868 99 V CB 1.012 32.636 31.823 -0.331 0.000 0.982 99 V HN 0.595 8.579 8.190 -0.344 0.000 0.443 100 T N 8.054 122.641 114.554 0.055 0.000 2.792 100 T HA 0.504 nan 4.350 nan 0.000 0.280 100 T C -0.970 173.779 174.700 0.082 0.000 0.990 100 T CA -0.787 61.380 62.100 0.111 0.000 0.960 100 T CB 1.062 70.009 68.868 0.132 0.000 0.939 100 T HN 0.191 8.454 8.240 0.039 0.000 0.439 101 V N 8.345 128.316 119.914 0.095 0.000 2.334 101 V HA 0.405 nan 4.120 nan 0.000 0.281 101 V C -1.581 174.532 176.094 0.030 0.000 1.016 101 V CA -1.068 61.266 62.300 0.057 0.000 0.832 101 V CB 1.099 32.966 31.823 0.073 0.000 0.999 101 V HN 1.132 9.398 8.190 0.126 0.000 0.439 102 R N 4.525 125.008 120.500 -0.028 0.000 2.828 102 R HA 0.495 nan 4.340 nan 0.000 0.264 102 R C -0.485 175.756 176.300 -0.099 0.000 1.022 102 R CA -1.368 54.681 56.100 -0.085 0.000 1.021 102 R CB 1.835 32.011 30.300 -0.208 0.000 1.163 102 R HN 0.298 8.545 8.270 -0.039 0.000 0.494 103 D N -2.531 117.808 120.400 -0.102 0.000 2.689 103 D HA -0.348 nan 4.640 nan 0.000 0.237 103 D C -0.268 176.011 176.300 -0.036 0.000 1.148 103 D CA 1.570 55.526 54.000 -0.073 0.000 0.656 103 D CB -1.408 39.330 40.800 -0.103 0.000 1.050 103 D HN 0.247 8.556 8.370 -0.101 0.000 0.426 104 I N 0.062 120.621 120.570 -0.017 0.000 2.471 104 I HA -0.077 nan 4.170 nan 0.000 0.286 104 I C 0.209 176.324 176.117 -0.003 0.000 1.079 104 I CA 0.389 61.686 61.300 -0.005 0.000 1.398 104 I CB 0.574 38.578 38.000 0.008 0.000 1.403 104 I HN -0.058 8.144 8.210 -0.013 0.000 0.530 105 T N 9.242 123.793 114.554 -0.005 0.000 2.853 105 T HA 0.060 nan 4.350 nan 0.000 0.298 105 T C -0.953 173.745 174.700 -0.004 0.000 0.978 105 T CA 0.933 63.030 62.100 -0.005 0.000 1.152 105 T CB -0.381 68.482 68.868 -0.008 0.000 0.914 105 T HN 0.364 8.600 8.240 -0.007 0.000 0.539 106 L N 7.899 129.119 121.223 -0.004 0.000 2.409 106 L HA 0.515 nan 4.340 nan 0.000 0.272 106 L C -2.363 174.497 176.870 -0.018 0.000 0.980 106 L CA -0.380 54.455 54.840 -0.007 0.000 0.826 106 L CB 3.843 45.902 42.059 0.000 0.000 1.268 106 L HN 0.461 8.690 8.230 -0.002 0.000 0.407 107 T N 1.474 116.010 114.554 -0.030 0.000 2.879 107 T HA 0.581 nan 4.350 nan 0.000 0.290 107 T C -1.560 173.105 174.700 -0.059 0.000 0.993 107 T CA -1.594 60.480 62.100 -0.042 0.000 0.975 107 T CB 1.157 69.996 68.868 -0.048 0.000 0.981 107 T HN 0.123 8.345 8.240 -0.031 0.000 0.439 108 S N 2.715 118.375 115.700 -0.066 0.000 2.911 108 S HA 0.643 nan 4.470 nan 0.000 0.319 108 S C -1.854 172.700 174.600 -0.077 0.000 1.154 108 S CA -1.911 56.245 58.200 -0.073 0.000 0.857 108 S CB 1.760 64.925 63.200 -0.058 0.000 1.279 108 S HN 0.728 9.000 8.310 -0.063 0.000 0.593 109 T N 2.440 116.955 114.554 -0.065 0.000 2.928 109 T HA 0.559 nan 4.350 nan 0.000 0.296 109 T C -1.151 173.535 174.700 -0.024 0.000 1.000 109 T CA 0.019 62.088 62.100 -0.052 0.000 0.989 109 T CB 2.245 71.059 68.868 -0.089 0.000 1.005 109 T HN -0.038 8.169 8.240 -0.055 0.000 0.442 110 c N 6.004 124.633 118.600 0.047 0.000 2.520 110 c HA 0.415 nan 4.570 nan 0.000 0.369 110 c C 1.552 175.720 174.090 0.130 0.000 1.244 110 c CA -2.339 54.043 56.329 0.088 0.000 1.677 110 c CB -1.467 41.166 42.510 0.204 0.000 2.324 110 c HN 0.973 9.247 8.230 0.073 0.000 0.557 111 E N 6.333 126.568 120.200 0.058 0.000 2.333 111 E HA -0.473 nan 4.350 nan 0.000 0.200 111 E C 0.325 177.135 176.600 0.350 0.000 1.010 111 E CA 2.490 59.027 56.400 0.228 0.000 0.841 111 E CB -0.412 29.361 29.700 0.122 0.000 0.757 111 E HN 0.523 8.867 8.360 -0.027 0.000 0.508 112 H N -2.951 116.192 119.070 0.121 0.000 2.529 112 H HA -0.028 nan 4.556 nan 0.000 0.277 112 H C 0.489 175.626 175.328 -0.319 0.000 0.999 112 H CA 1.111 57.094 56.048 -0.108 0.000 1.256 112 H CB 0.593 30.263 29.762 -0.153 0.000 1.402 112 H HN -0.037 8.206 8.280 0.052 0.068 0.566 113 H N -5.060 114.201 119.070 0.318 0.000 3.650 113 H HA 0.017 nan 4.556 nan 0.000 0.260 113 H C -0.705 174.841 175.328 0.362 0.000 1.194 113 H CA -0.479 55.716 56.048 0.245 0.000 1.135 113 H CB 2.057 31.939 29.762 0.199 0.000 1.612 113 H HN -0.507 7.976 8.280 0.395 0.034 0.703 114 F N -2.717 117.347 119.950 0.188 0.000 3.074 114 F HA -0.441 nan 4.527 nan 0.000 0.287 114 F C -1.026 174.876 175.800 0.170 0.000 0.932 114 F CA 1.100 59.201 58.000 0.168 0.000 0.995 114 F CB -2.467 36.627 39.000 0.157 0.000 0.966 114 F HN -0.091 8.620 8.300 0.686 0.000 0.721 115 V N -0.695 119.392 119.914 0.288 0.000 2.769 115 V HA 0.266 nan 4.120 nan 0.000 0.312 115 V C -0.506 175.669 176.094 0.135 0.000 1.058 115 V CA -1.493 60.927 62.300 0.200 0.000 0.952 115 V CB 3.642 35.598 31.823 0.222 0.000 1.019 115 V HN -0.603 7.774 8.190 0.312 0.000 0.445 116 T N 6.331 120.939 114.554 0.091 0.000 2.946 116 T HA 0.021 nan 4.350 nan 0.000 0.312 116 T C -0.692 174.101 174.700 0.155 0.000 1.066 116 T CA 1.924 64.062 62.100 0.064 0.000 1.138 116 T CB -0.168 68.666 68.868 -0.056 0.000 1.014 116 T HN 0.171 8.445 8.240 0.058 0.000 0.544 117 I N 5.936 126.524 120.570 0.029 0.000 2.410 117 I HA 0.416 nan 4.170 nan 0.000 0.286 117 I C -2.428 173.668 176.117 -0.034 0.000 1.009 117 I CA -0.684 60.553 61.300 -0.106 0.000 1.111 117 I CB 2.759 40.599 38.000 -0.266 0.000 1.262 117 I HN 0.424 8.627 8.210 -0.012 0.000 0.443 118 D N 8.004 128.419 120.400 0.025 0.000 2.408 118 D HA 0.766 nan 4.640 nan 0.000 0.243 118 D C -1.729 174.575 176.300 0.006 0.000 1.075 118 D CA -1.585 52.445 54.000 0.049 0.000 0.832 118 D CB 3.158 44.057 40.800 0.166 0.000 1.162 118 D HN 0.450 8.829 8.370 0.016 0.000 0.515 119 G N 3.443 112.241 108.800 -0.004 0.000 2.634 119 G HA2 0.683 nan 3.960 nan 0.000 0.309 119 G HA3 0.683 nan 3.960 nan 0.000 0.309 119 G C -2.935 171.968 174.900 0.006 0.000 1.299 119 G CA 0.252 45.352 45.100 -0.000 0.000 0.798 119 G HN 0.763 9.050 8.290 -0.005 0.000 0.490 120 K N -1.899 118.508 120.400 0.011 0.000 2.464 120 K HA 0.775 nan 4.320 nan 0.000 0.253 120 K C -2.293 174.316 176.600 0.015 0.000 0.933 120 K CA -1.243 55.050 56.287 0.009 0.000 0.801 120 K CB 4.926 37.429 32.500 0.006 0.000 1.271 120 K HN 0.679 8.938 8.250 0.014 0.000 0.430 121 A N 2.416 125.246 122.820 0.016 0.000 2.340 121 A HA 0.884 nan 4.320 nan 0.000 0.331 121 A C -1.774 175.829 177.584 0.032 0.000 1.140 121 A CA -1.934 50.121 52.037 0.031 0.000 0.801 121 A CB 2.956 21.977 19.000 0.035 0.000 1.234 121 A HN 0.596 8.753 8.150 0.011 0.000 0.469 122 T N 4.018 118.610 114.554 0.063 0.000 2.809 122 T HA 0.655 nan 4.350 nan 0.000 0.284 122 T C -1.723 173.086 174.700 0.180 0.000 0.992 122 T CA -0.270 61.883 62.100 0.088 0.000 0.957 122 T CB 1.176 70.069 68.868 0.041 0.000 0.942 122 T HN 0.572 8.860 8.240 0.081 0.000 0.439 123 V N 6.496 126.498 119.914 0.146 0.000 2.604 123 V HA 0.969 nan 4.120 nan 0.000 0.305 123 V C -2.349 173.822 176.094 0.128 0.000 1.043 123 V CA -1.665 60.693 62.300 0.097 0.000 0.888 123 V CB 3.282 35.135 31.823 0.050 0.000 0.995 123 V HN 0.875 9.135 8.190 0.116 0.000 0.429 124 A N 5.102 127.915 122.820 -0.013 0.000 2.539 124 A HA 1.132 nan 4.320 nan 0.000 0.296 124 A C -3.019 174.528 177.584 -0.061 0.000 1.073 124 A CA -1.286 50.760 52.037 0.015 0.000 0.700 124 A CB 3.685 22.732 19.000 0.078 0.000 1.296 124 A HN 0.573 8.591 8.150 -0.220 0.000 0.405 125 Y N -3.786 116.504 120.300 -0.016 0.000 2.624 125 Y HA 0.757 nan 4.550 nan 0.000 0.334 125 Y C -3.032 172.987 175.900 0.199 0.000 1.155 125 Y CA -1.843 56.304 58.100 0.079 0.000 1.046 125 Y CB 2.727 41.194 38.460 0.012 0.000 1.316 125 Y HN 0.433 8.732 8.280 0.033 0.000 0.457 126 I N 1.580 122.262 120.570 0.187 0.000 2.330 126 I HA 0.351 nan 4.170 nan 0.000 0.286 126 I C -1.978 174.176 176.117 0.061 0.000 1.025 126 I CA -3.302 58.002 61.300 0.007 0.000 1.197 126 I CB 0.599 38.618 38.000 0.031 0.000 1.358 126 I HN -0.124 8.325 8.210 0.397 0.000 0.467 127 P HA -0.134 nan 4.420 nan 0.000 0.262 127 P C -1.945 175.418 177.300 0.105 0.000 1.182 127 P CA 0.316 63.494 63.100 0.130 0.000 0.761 127 P CB 0.342 32.063 31.700 0.035 0.000 0.795 128 K N 3.998 124.477 120.400 0.131 0.000 3.623 128 K HA 0.063 nan 4.320 nan 0.000 0.187 128 K C -0.021 176.617 176.600 0.064 0.000 1.136 128 K CA 0.210 56.544 56.287 0.078 0.000 1.555 128 K CB 1.102 33.646 32.500 0.074 0.000 2.144 128 K HN 0.336 8.695 8.250 0.182 0.000 0.483 129 D N -3.081 117.354 120.400 0.059 0.000 2.249 129 D HA 0.175 nan 4.640 nan 0.000 0.205 129 D C -0.304 176.029 176.300 0.054 0.000 0.962 129 D CA 2.021 56.049 54.000 0.046 0.000 0.860 129 D CB 1.563 42.383 40.800 0.034 0.000 0.955 129 D HN 0.160 8.566 8.370 0.060 0.000 0.505 130 S N -3.497 112.246 115.700 0.072 0.000 2.570 130 S HA 0.617 nan 4.470 nan 0.000 0.286 130 S C -1.477 173.200 174.600 0.128 0.000 1.099 130 S CA -1.134 57.112 58.200 0.076 0.000 0.913 130 S CB 3.125 66.355 63.200 0.050 0.000 1.085 130 S HN -0.463 7.896 8.310 0.082 0.000 0.480 131 V N 0.640 120.628 119.914 0.123 0.000 2.459 131 V HA 0.508 nan 4.120 nan 0.000 0.295 131 V C -1.339 174.829 176.094 0.124 0.000 1.029 131 V CA -1.100 61.312 62.300 0.188 0.000 0.874 131 V CB 1.652 33.559 31.823 0.139 0.000 0.985 131 V HN 0.703 8.945 8.190 0.087 0.000 0.438 132 I N 6.452 127.094 120.570 0.120 0.000 2.577 132 I HA 0.459 nan 4.170 nan 0.000 0.300 132 I C -0.359 175.789 176.117 0.052 0.000 0.990 132 I CA -1.708 59.604 61.300 0.019 0.000 1.283 132 I CB 3.014 40.942 38.000 -0.120 0.000 1.411 132 I HN -0.141 8.219 8.210 0.250 0.000 0.515 133 G N 5.135 113.948 108.800 0.022 0.000 2.343 133 G HA2 -0.005 nan 3.960 nan 0.000 0.254 133 G HA3 -0.005 nan 3.960 nan 0.000 0.254 133 G C 0.370 175.285 174.900 0.025 0.000 1.277 133 G CA -0.427 44.688 45.100 0.025 0.000 0.909 133 G HN -0.217 8.077 8.290 0.006 0.000 0.502 134 L N 3.344 124.593 121.223 0.043 0.000 2.021 134 L HA -0.581 nan 4.340 nan 0.000 0.215 134 L C 1.829 178.709 176.870 0.017 0.000 1.074 134 L CA 3.313 58.180 54.840 0.046 0.000 0.760 134 L CB -0.271 41.815 42.059 0.046 0.000 0.889 134 L HN 0.304 8.562 8.230 0.048 0.000 0.433 135 S N -2.624 113.078 115.700 0.004 0.000 2.383 135 S HA -0.365 nan 4.470 nan 0.000 0.229 135 S C 1.970 176.553 174.600 -0.028 0.000 1.030 135 S CA 2.693 60.886 58.200 -0.011 0.000 1.002 135 S CB -0.706 62.485 63.200 -0.015 0.000 0.829 135 S HN 0.036 8.350 8.310 0.007 0.000 0.467 136 K N 1.211 121.590 120.400 -0.035 0.000 2.103 136 K HA -0.260 nan 4.320 nan 0.000 0.207 136 K C 2.170 178.732 176.600 -0.065 0.000 1.048 136 K CA 2.116 58.364 56.287 -0.064 0.000 0.930 136 K CB -0.846 31.617 32.500 -0.061 0.000 0.716 136 K HN -0.527 7.607 8.250 -0.023 0.102 0.444 137 I N -0.201 120.346 120.570 -0.037 0.000 2.179 137 I HA -0.551 nan 4.170 nan 0.000 0.242 137 I C 1.541 177.652 176.117 -0.009 0.000 1.088 137 I CA 3.728 65.014 61.300 -0.024 0.000 1.357 137 I CB -0.557 37.443 38.000 0.001 0.000 1.051 137 I HN -0.492 7.597 8.210 -0.024 0.106 0.409 138 N N -0.429 118.266 118.700 -0.009 0.000 2.104 138 N HA -0.364 nan 4.740 nan 0.000 0.190 138 N C 2.400 177.900 175.510 -0.017 0.000 1.024 138 N CA 3.741 56.788 53.050 -0.006 0.000 0.853 138 N CB -0.218 38.263 38.487 -0.010 0.000 1.008 138 N HN -0.730 7.645 8.380 -0.009 0.000 0.424 139 R N -0.230 120.241 120.500 -0.048 0.000 2.081 139 R HA -0.297 nan 4.340 nan 0.000 0.235 139 R C 2.438 178.682 176.300 -0.094 0.000 1.131 139 R CA 3.418 59.468 56.100 -0.083 0.000 0.960 139 R CB -0.201 30.020 30.300 -0.133 0.000 0.856 139 R HN -0.103 8.072 8.270 -0.050 0.065 0.436 140 I N -0.261 120.251 120.570 -0.097 0.000 2.226 140 I HA -0.469 nan 4.170 nan 0.000 0.245 140 I C 1.849 178.088 176.117 0.204 0.000 1.100 140 I CA 4.270 65.556 61.300 -0.022 0.000 1.374 140 I CB -0.306 37.719 38.000 0.042 0.000 1.057 140 I HN 0.108 8.261 8.210 -0.096 0.000 0.413 141 V N -0.184 119.812 119.914 0.136 0.000 2.287 141 V HA -0.565 nan 4.120 nan 0.000 0.248 141 V C 1.994 178.164 176.094 0.127 0.000 1.053 141 V CA 4.461 66.850 62.300 0.150 0.000 1.027 141 V CB -1.020 30.846 31.823 0.072 0.000 0.646 141 V HN -0.188 8.043 8.190 0.069 0.000 0.447 142 Q N -0.088 119.748 119.800 0.060 0.000 2.061 142 Q HA -0.406 nan 4.340 nan 0.000 0.204 142 Q C 1.925 177.931 176.000 0.010 0.000 0.984 142 Q CA 3.293 59.108 55.803 0.019 0.000 0.846 142 Q CB -0.004 28.729 28.738 -0.008 0.000 0.902 142 Q HN -0.243 8.051 8.270 0.039 0.000 0.421 143 F N 1.335 121.178 119.950 -0.177 0.000 2.027 143 F HA -0.453 nan 4.527 nan 0.000 0.297 143 F C 2.176 177.781 175.800 -0.326 0.000 1.129 143 F CA 3.699 61.500 58.000 -0.333 0.000 1.195 143 F CB 0.010 38.665 39.000 -0.576 0.000 0.960 143 F HN -0.006 8.352 8.300 0.096 0.000 0.485 144 F N -3.471 116.462 119.950 -0.028 0.000 2.365 144 F HA -0.346 nan 4.527 nan 0.000 0.300 144 F C 0.757 176.476 175.800 -0.134 0.000 1.090 144 F CA 2.749 60.673 58.000 -0.128 0.000 1.408 144 F CB -0.615 38.418 39.000 0.055 0.000 1.060 144 F HN -0.514 7.898 8.300 0.187 0.000 0.534 145 A N -3.084 119.763 122.820 0.045 0.000 1.968 145 A HA -0.131 nan 4.320 nan 0.000 0.217 145 A C 1.347 178.888 177.584 -0.072 0.000 1.169 145 A CA 1.553 53.589 52.037 -0.002 0.000 0.638 145 A CB 0.096 19.096 19.000 -0.000 0.000 0.812 145 A HN -0.441 7.623 8.150 0.069 0.127 0.446 146 Q N -1.624 118.091 119.800 -0.143 0.000 3.223 146 Q HA -0.064 nan 4.340 nan 0.000 0.299 146 Q C -1.369 174.550 176.000 -0.135 0.000 1.385 146 Q CA -0.660 55.046 55.803 -0.162 0.000 0.942 146 Q CB -2.147 26.473 28.738 -0.197 0.000 1.748 146 Q HN -0.273 7.787 8.270 -0.169 0.109 0.523 147 R N -0.948 119.527 120.500 -0.042 0.000 2.716 147 R HA 0.295 nan 4.340 nan 0.000 0.271 147 R C -3.190 173.100 176.300 -0.017 0.000 1.028 147 R CA -2.678 53.412 56.100 -0.016 0.000 0.883 147 R CB 2.252 32.484 30.300 -0.114 0.000 1.250 147 R HN -0.255 7.928 8.270 -0.040 0.064 0.465 148 P HA -0.044 nan 4.420 nan 0.000 0.276 148 P C -1.627 175.611 177.300 -0.103 0.000 1.264 148 P CA 0.017 62.961 63.100 -0.261 0.000 0.769 148 P CB 0.322 31.765 31.700 -0.428 0.000 0.840 149 Q N 4.177 123.941 119.800 -0.061 0.000 2.486 149 Q HA 0.435 nan 4.340 nan 0.000 0.274 149 Q C -1.627 174.349 176.000 -0.040 0.000 1.076 149 Q CA -2.015 53.770 55.803 -0.030 0.000 0.872 149 Q CB 4.747 33.478 28.738 -0.011 0.000 1.383 149 Q HN 0.875 9.107 8.270 -0.062 0.000 0.478 150 V N 0.800 120.701 119.914 -0.021 0.000 2.567 150 V HA 0.194 nan 4.120 nan 0.000 0.298 150 V C 0.192 176.303 176.094 0.028 0.000 1.047 150 V CA -0.746 61.536 62.300 -0.029 0.000 0.880 150 V CB 2.493 34.287 31.823 -0.048 0.000 1.009 150 V HN 0.211 8.399 8.190 -0.003 0.000 0.429 151 Q N 7.611 127.464 119.800 0.087 0.000 2.197 151 Q HA -0.427 nan 4.340 nan 0.000 0.211 151 Q C 1.301 177.332 176.000 0.052 0.000 0.993 151 Q CA 3.729 59.587 55.803 0.092 0.000 0.883 151 Q CB 0.160 29.007 28.738 0.181 0.000 0.916 151 Q HN 0.673 9.035 8.270 0.154 0.000 0.418 152 E N -2.319 117.904 120.200 0.040 0.000 2.110 152 E HA -0.294 nan 4.350 nan 0.000 0.193 152 E C 2.472 179.081 176.600 0.015 0.000 0.988 152 E CA 3.329 59.744 56.400 0.026 0.000 0.804 152 E CB -0.826 28.887 29.700 0.022 0.000 0.745 152 E HN 0.467 8.828 8.360 0.041 0.023 0.458 153 R N -0.645 119.863 120.500 0.014 0.000 2.062 153 R HA -0.173 nan 4.340 nan 0.000 0.226 153 R C 2.059 178.355 176.300 -0.005 0.000 1.125 153 R CA 2.708 58.813 56.100 0.007 0.000 0.966 153 R CB 0.085 30.395 30.300 0.017 0.000 0.861 153 R HN -0.291 7.874 8.270 0.018 0.116 0.433 154 L N -1.073 120.155 121.223 0.009 0.000 2.021 154 L HA -0.422 nan 4.340 nan 0.000 0.215 154 L C 1.711 178.567 176.870 -0.023 0.000 1.074 154 L CA 3.633 58.479 54.840 0.010 0.000 0.760 154 L CB -0.481 41.596 42.059 0.030 0.000 0.889 154 L HN 0.019 8.260 8.230 0.018 0.000 0.433 155 T N 0.756 115.304 114.554 -0.011 0.000 2.708 155 T HA -0.374 nan 4.350 nan 0.000 0.266 155 T C 2.381 177.046 174.700 -0.058 0.000 1.037 155 T CA 4.847 66.935 62.100 -0.020 0.000 1.146 155 T CB -0.667 68.205 68.868 0.006 0.000 0.865 155 T HN -0.112 8.133 8.240 0.007 0.000 0.435 156 Q N 0.865 120.631 119.800 -0.056 0.000 2.061 156 Q HA -0.352 nan 4.340 nan 0.000 0.204 156 Q C 2.284 178.203 176.000 -0.135 0.000 0.984 156 Q CA 3.268 59.028 55.803 -0.073 0.000 0.846 156 Q CB -0.880 27.831 28.738 -0.046 0.000 0.902 156 Q HN -0.557 7.693 8.270 -0.034 0.000 0.421 157 Q N -0.367 119.320 119.800 -0.187 0.000 2.061 157 Q HA -0.332 nan 4.340 nan 0.000 0.204 157 Q C 2.645 178.288 176.000 -0.594 0.000 0.984 157 Q CA 3.269 58.836 55.803 -0.393 0.000 0.846 157 Q CB -0.060 28.409 28.738 -0.448 0.000 0.902 157 Q HN 0.029 8.221 8.270 -0.131 0.000 0.421 158 I N -0.598 119.711 120.570 -0.435 0.000 2.163 158 I HA -0.514 nan 4.170 nan 0.000 0.243 158 I C 1.887 177.898 176.117 -0.178 0.000 1.085 158 I CA 3.601 64.731 61.300 -0.283 0.000 1.347 158 I CB -0.353 37.596 38.000 -0.084 0.000 1.044 158 I HN -0.316 7.716 8.210 -0.297 0.000 0.408 159 L N -0.031 121.103 121.223 -0.149 0.000 1.971 159 L HA -0.412 nan 4.340 nan 0.000 0.215 159 L C 1.654 178.462 176.870 -0.102 0.000 1.072 159 L CA 3.742 58.512 54.840 -0.117 0.000 0.758 159 L CB -0.329 41.667 42.059 -0.104 0.000 0.889 159 L HN -0.447 7.696 8.230 -0.145 0.000 0.433 160 I N -1.866 118.637 120.570 -0.111 0.000 2.163 160 I HA -0.695 nan 4.170 nan 0.000 0.243 160 I C 1.637 177.727 176.117 -0.046 0.000 1.085 160 I CA 4.318 65.572 61.300 -0.076 0.000 1.347 160 I CB -0.693 37.261 38.000 -0.076 0.000 1.044 160 I HN -0.163 7.966 8.210 -0.134 0.000 0.408 161 A N -0.217 122.564 122.820 -0.065 0.000 1.892 161 A HA -0.360 nan 4.320 nan 0.000 0.218 161 A C 2.076 179.711 177.584 0.085 0.000 1.188 161 A CA 3.368 55.460 52.037 0.091 0.000 0.631 161 A CB -0.940 18.190 19.000 0.218 0.000 0.822 161 A HN -0.036 8.001 8.150 -0.188 0.000 0.447 162 L N -2.526 118.705 121.223 0.013 0.000 2.027 162 L HA -0.511 nan 4.340 nan 0.000 0.206 162 L C 2.428 179.270 176.870 -0.048 0.000 1.074 162 L CA 3.121 57.940 54.840 -0.035 0.000 0.745 162 L CB -0.365 41.644 42.059 -0.085 0.000 0.898 162 L HN -0.111 8.104 8.230 -0.025 0.000 0.433 163 Q N -1.331 118.447 119.800 -0.036 0.000 2.061 163 Q HA -0.443 nan 4.340 nan 0.000 0.204 163 Q C 2.797 178.792 176.000 -0.008 0.000 0.984 163 Q CA 3.738 59.530 55.803 -0.019 0.000 0.846 163 Q CB -0.198 28.531 28.738 -0.015 0.000 0.902 163 Q HN 0.240 8.485 8.270 -0.043 0.000 0.421 164 T N 2.072 116.626 114.554 -0.000 0.000 2.652 164 T HA -0.254 nan 4.350 nan 0.000 0.267 164 T C 1.853 176.560 174.700 0.011 0.000 1.039 164 T CA 4.069 66.173 62.100 0.006 0.000 1.153 164 T CB -0.352 68.525 68.868 0.015 0.000 0.863 164 T HN -0.031 8.209 8.240 0.000 0.000 0.428 165 L N -0.737 120.500 121.223 0.024 0.000 2.056 165 L HA -0.259 nan 4.340 nan 0.000 0.207 165 L C 2.029 178.893 176.870 -0.011 0.000 1.078 165 L CA 2.869 57.723 54.840 0.023 0.000 0.749 165 L CB 0.106 42.200 42.059 0.058 0.000 0.901 165 L HN -0.262 7.992 8.230 0.040 0.000 0.433 166 L N -5.533 115.664 121.223 -0.042 0.000 2.313 166 L HA -0.037 nan 4.340 nan 0.000 0.214 166 L C 0.952 177.825 176.870 0.005 0.000 1.119 166 L CA 0.415 55.225 54.840 -0.050 0.000 0.809 166 L CB 0.351 42.334 42.059 -0.127 0.000 0.933 166 L HN 0.063 8.263 8.230 -0.050 0.000 0.449 167 G N -1.110 107.694 108.800 0.007 0.000 2.246 167 G HA2 -0.440 nan 3.960 nan 0.000 0.273 167 G HA3 -0.440 nan 3.960 nan 0.000 0.273 167 G C -1.415 173.504 174.900 0.032 0.000 1.055 167 G CA 0.721 45.832 45.100 0.017 0.000 0.851 167 G HN -0.113 8.147 8.290 -0.001 0.030 0.500 168 T N -1.557 113.020 114.554 0.038 0.000 2.982 168 T HA 0.204 nan 4.350 nan 0.000 0.321 168 T C -2.185 172.548 174.700 0.056 0.000 1.229 168 T CA -1.000 61.136 62.100 0.061 0.000 1.044 168 T CB 2.919 71.853 68.868 0.110 0.000 1.184 168 T HN -0.678 7.577 8.240 0.025 0.000 0.477 169 N N -0.081 118.652 118.700 0.056 0.000 2.422 169 N HA -0.060 nan 4.740 nan 0.000 0.181 169 N C -0.292 175.276 175.510 0.097 0.000 1.080 169 N CA 0.464 53.545 53.050 0.051 0.000 0.893 169 N CB 0.362 38.870 38.487 0.035 0.000 0.973 169 N HN 0.344 8.755 8.380 0.051 0.000 0.456 170 N N 0.676 119.464 118.700 0.146 0.000 2.744 170 N HA -0.029 nan 4.740 nan 0.000 0.290 170 N C -2.128 173.598 175.510 0.360 0.000 1.206 170 N CA 0.357 53.582 53.050 0.292 0.000 1.119 170 N CB -1.118 37.495 38.487 0.209 0.000 1.449 170 N HN -0.140 8.260 8.380 0.120 0.052 0.514 171 V N 0.823 120.823 119.914 0.143 0.000 2.925 171 V HA 0.765 nan 4.120 nan 0.000 0.311 171 V C -2.485 173.289 176.094 -0.534 0.000 1.104 171 V CA -1.120 61.086 62.300 -0.156 0.000 0.954 171 V CB 4.527 36.301 31.823 -0.082 0.000 1.022 171 V HN -0.032 8.207 8.190 0.136 0.032 0.427 172 A N 4.271 126.546 122.820 -0.909 0.000 2.486 172 A HA 0.970 nan 4.320 nan 0.000 0.300 172 A C -2.663 174.526 177.584 -0.659 0.000 1.048 172 A CA -1.299 50.084 52.037 -1.090 0.000 0.696 172 A CB 3.401 20.992 19.000 -2.348 0.000 1.278 172 A HN 0.718 8.390 8.150 -0.797 0.000 0.405 173 V N 1.748 121.469 119.914 -0.321 0.000 2.686 173 V HA 0.704 nan 4.120 nan 0.000 0.306 173 V C -2.174 173.977 176.094 0.096 0.000 1.065 173 V CA -0.702 61.564 62.300 -0.056 0.000 0.894 173 V CB 3.347 35.133 31.823 -0.060 0.000 1.004 173 V HN 0.675 8.688 8.190 -0.295 0.000 0.424 174 S N 4.331 120.152 115.700 0.202 0.000 2.557 174 S HA 0.969 nan 4.470 nan 0.000 0.291 174 S C -1.976 172.684 174.600 0.099 0.000 1.116 174 S CA -1.997 56.309 58.200 0.176 0.000 0.992 174 S CB 1.983 65.312 63.200 0.214 0.000 1.028 174 S HN 0.680 9.119 8.310 0.215 0.000 0.484 175 I N 5.843 126.456 120.570 0.072 0.000 2.498 175 I HA 0.572 nan 4.170 nan 0.000 0.290 175 I C -2.687 173.462 176.117 0.053 0.000 1.032 175 I CA -0.747 60.585 61.300 0.053 0.000 1.073 175 I CB 3.771 41.799 38.000 0.046 0.000 1.251 175 I HN 0.975 9.230 8.210 0.075 0.000 0.426 176 D N 6.860 127.285 120.400 0.043 0.000 2.492 176 D HA 0.729 nan 4.640 nan 0.000 0.248 176 D C -2.600 173.724 176.300 0.039 0.000 1.101 176 D CA -1.471 52.557 54.000 0.046 0.000 0.840 176 D CB 3.507 44.330 40.800 0.038 0.000 1.209 176 D HN 0.373 8.764 8.370 0.035 0.000 0.524 177 A N 3.698 126.551 122.820 0.054 0.000 2.587 177 A HA 0.859 nan 4.320 nan 0.000 0.293 177 A C -2.670 174.945 177.584 0.052 0.000 1.087 177 A CA -0.878 51.168 52.037 0.016 0.000 0.692 177 A CB 4.234 23.195 19.000 -0.064 0.000 1.291 177 A HN 0.798 8.999 8.150 0.084 0.000 0.407 178 V N 0.438 120.340 119.914 -0.021 0.000 2.394 178 V HA 0.347 nan 4.120 nan 0.000 0.282 178 V C -1.119 174.904 176.094 -0.118 0.000 1.031 178 V CA -0.959 61.311 62.300 -0.051 0.000 0.881 178 V CB 1.535 33.260 31.823 -0.163 0.000 0.982 178 V HN 0.592 8.651 8.190 -0.043 0.105 0.451 179 H N 6.690 125.675 119.070 -0.141 0.000 2.556 179 H HA 0.404 nan 4.556 nan 0.000 0.310 179 H C 0.736 175.980 175.328 -0.140 0.000 1.057 179 H CA -1.002 55.007 56.048 -0.063 0.000 1.264 179 H CB 1.009 30.766 29.762 -0.009 0.000 1.404 179 H HN 0.426 8.809 8.280 0.171 0.000 0.462 180 Y N 4.128 124.482 120.300 0.090 0.000 2.571 180 Y HA -0.232 nan 4.550 nan 0.000 0.294 180 Y C 1.679 177.616 175.900 0.062 0.000 1.141 180 Y CA 3.758 61.895 58.100 0.061 0.000 1.308 180 Y CB -0.592 37.888 38.460 0.034 0.000 1.002 180 Y HN 0.657 9.126 8.280 0.314 0.000 0.551 181 c N 0.049 118.770 118.600 0.202 0.000 2.425 181 c HA -0.345 nan 4.570 nan 0.000 0.277 181 c C 1.350 175.468 174.090 0.046 0.000 1.280 181 c CA 4.719 61.130 56.329 0.137 0.000 1.744 181 c CB -1.803 40.862 42.510 0.258 0.000 1.989 181 c HN 0.421 8.739 8.230 0.246 0.060 0.491 182 V N -0.959 118.989 119.914 0.057 0.000 2.575 182 V HA -0.199 nan 4.120 nan 0.000 0.242 182 V C 1.716 177.800 176.094 -0.017 0.000 1.045 182 V CA 3.780 66.084 62.300 0.007 0.000 1.065 182 V CB -0.207 31.611 31.823 -0.008 0.000 0.717 182 V HN -0.087 8.014 8.190 0.093 0.144 0.467 183 K N 0.017 120.387 120.400 -0.050 0.000 2.021 183 K HA -0.214 nan 4.320 nan 0.000 0.205 183 K C 1.491 178.109 176.600 0.030 0.000 1.047 183 K CA 3.108 59.357 56.287 -0.064 0.000 0.943 183 K CB 0.210 32.566 32.500 -0.240 0.000 0.725 183 K HN -0.095 8.112 8.250 -0.071 0.000 0.439 184 A N -2.788 120.108 122.820 0.126 0.000 2.119 184 A HA -0.077 nan 4.320 nan 0.000 0.217 184 A C -0.552 177.076 177.584 0.073 0.000 1.153 184 A CA 1.389 53.523 52.037 0.160 0.000 0.692 184 A CB 0.526 19.681 19.000 0.259 0.000 0.799 184 A HN -0.234 7.890 8.150 0.152 0.117 0.458 185 R N -5.396 115.123 120.500 0.032 0.000 2.829 185 R HA 0.088 nan 4.340 nan 0.000 0.267 185 R C -0.737 175.544 176.300 -0.032 0.000 1.051 185 R CA -0.582 55.513 56.100 -0.008 0.000 0.927 185 R CB 2.200 32.480 30.300 -0.032 0.000 1.292 185 R HN -0.860 7.386 8.270 0.030 0.042 0.445 186 G N 1.472 110.247 108.800 -0.041 0.000 2.565 186 G HA2 -0.359 nan 3.960 nan 0.000 0.295 186 G HA3 -0.359 nan 3.960 nan 0.000 0.295 186 G C 0.325 175.219 174.900 -0.010 0.000 1.165 186 G CA 1.094 46.175 45.100 -0.031 0.000 0.977 186 G HN 0.234 8.501 8.290 -0.038 0.000 0.546 187 I N 4.254 124.820 120.570 -0.006 0.000 2.830 187 I HA -0.186 nan 4.170 nan 0.000 0.263 187 I C -0.569 175.546 176.117 -0.003 0.000 1.230 187 I CA -0.207 61.092 61.300 -0.002 0.000 1.480 187 I CB 0.049 38.048 38.000 -0.001 0.000 1.095 187 I HN 0.078 8.283 8.210 -0.007 0.000 0.455 188 R N -1.588 118.909 120.500 -0.005 0.000 3.264 188 R HA -0.330 nan 4.340 nan 0.000 0.251 188 R C -1.314 174.982 176.300 -0.008 0.000 0.971 188 R CA 0.499 56.598 56.100 -0.002 0.000 0.658 188 R CB -2.607 27.697 30.300 0.007 0.000 1.095 188 R HN -0.519 7.712 8.270 -0.008 0.034 0.443 189 D N -0.009 120.380 120.400 -0.017 0.000 2.336 189 D HA 0.038 nan 4.640 nan 0.000 0.249 189 D C -0.126 176.154 176.300 -0.034 0.000 1.213 189 D CA 0.267 54.254 54.000 -0.022 0.000 0.870 189 D CB 0.716 41.502 40.800 -0.023 0.000 1.076 189 D HN -0.559 7.799 8.370 -0.019 0.000 0.483 190 A N 5.226 128.031 122.820 -0.025 0.000 2.206 190 A HA 0.013 nan 4.320 nan 0.000 0.211 190 A C 0.250 177.813 177.584 -0.035 0.000 1.158 190 A CA 1.497 53.516 52.037 -0.029 0.000 0.761 190 A CB 0.789 19.784 19.000 -0.009 0.000 0.801 190 A HN 0.468 8.608 8.150 -0.016 0.000 0.473 191 T N -7.045 107.491 114.554 -0.031 0.000 2.955 191 T HA 0.207 nan 4.350 nan 0.000 0.251 191 T C 0.633 175.317 174.700 -0.027 0.000 1.002 191 T CA -0.409 61.675 62.100 -0.027 0.000 0.970 191 T CB 0.863 69.720 68.868 -0.017 0.000 1.091 191 T HN -0.449 7.999 8.240 -0.028 -0.224 0.495 192 S N 4.337 120.020 115.700 -0.028 0.000 2.572 192 S HA -0.044 nan 4.470 nan 0.000 0.279 192 S C -0.697 173.893 174.600 -0.017 0.000 1.341 192 S CA 0.395 58.582 58.200 -0.021 0.000 1.043 192 S CB 0.839 64.025 63.200 -0.023 0.000 0.887 192 S HN -0.420 8.166 8.310 -0.031 -0.294 0.516 193 A N 1.853 124.675 122.820 0.002 0.000 2.515 193 A HA 0.466 nan 4.320 nan 0.000 0.298 193 A C -1.234 176.373 177.584 0.038 0.000 1.059 193 A CA -0.325 51.729 52.037 0.029 0.000 0.698 193 A CB 2.512 21.527 19.000 0.025 0.000 1.289 193 A HN 0.068 8.219 8.150 0.001 0.000 0.404 194 T N 3.597 118.198 114.554 0.078 0.000 2.824 194 T HA 0.324 nan 4.350 nan 0.000 0.280 194 T C -0.995 173.751 174.700 0.076 0.000 0.995 194 T CA -0.455 61.681 62.100 0.059 0.000 1.009 194 T CB 1.763 70.652 68.868 0.035 0.000 0.955 194 T HN 0.455 8.777 8.240 0.136 0.000 0.452 195 T N 6.083 120.669 114.554 0.054 0.000 2.812 195 T HA 0.670 nan 4.350 nan 0.000 0.282 195 T C -1.111 173.621 174.700 0.055 0.000 0.990 195 T CA -0.458 61.675 62.100 0.055 0.000 0.960 195 T CB 1.622 70.516 68.868 0.043 0.000 0.948 195 T HN 0.273 8.536 8.240 0.039 0.000 0.438 196 T N 1.839 116.431 114.554 0.062 0.000 2.893 196 T HA 0.559 nan 4.350 nan 0.000 0.293 196 T C -1.980 172.761 174.700 0.068 0.000 1.027 196 T CA -1.428 60.707 62.100 0.058 0.000 0.988 196 T CB 2.185 71.086 68.868 0.054 0.000 1.043 196 T HN 0.693 8.973 8.240 0.065 0.000 0.461 197 T N -2.252 112.345 114.554 0.072 0.000 2.900 197 T HA 0.799 nan 4.350 nan 0.000 0.295 197 T C -1.526 173.208 174.700 0.056 0.000 1.044 197 T CA -2.354 59.801 62.100 0.093 0.000 0.995 197 T CB 2.222 71.181 68.868 0.152 0.000 1.072 197 T HN -0.061 8.217 8.240 0.063 0.000 0.473 198 S N 1.625 117.339 115.700 0.023 0.000 2.594 198 S HA 0.368 nan 4.470 nan 0.000 0.296 198 S C -1.872 172.689 174.600 -0.065 0.000 1.124 198 S CA -0.958 57.233 58.200 -0.015 0.000 1.011 198 S CB 1.900 65.081 63.200 -0.032 0.000 1.016 198 S HN 1.007 9.331 8.310 0.023 0.000 0.485 199 L N 3.285 124.484 121.223 -0.040 0.000 2.365 199 L HA 0.796 nan 4.340 nan 0.000 0.273 199 L C -1.103 175.760 176.870 -0.010 0.000 1.000 199 L CA -0.943 53.861 54.840 -0.059 0.000 0.819 199 L CB 2.294 44.373 42.059 0.032 0.000 1.284 199 L HN 0.400 8.626 8.230 -0.007 0.000 0.418 200 G N -0.504 108.297 108.800 0.002 0.000 2.537 200 G HA2 0.464 nan 3.960 nan 0.000 0.308 200 G HA3 0.464 nan 3.960 nan 0.000 0.308 200 G C -1.190 173.790 174.900 0.132 0.000 1.237 200 G CA -1.596 43.530 45.100 0.044 0.000 0.968 200 G HN 0.360 8.620 8.290 -0.049 0.000 0.481 201 G N 1.053 109.901 108.800 0.081 0.000 2.614 201 G HA2 -0.472 nan 3.960 nan 0.000 0.303 201 G HA3 -0.472 nan 3.960 nan 0.000 0.303 201 G C 1.257 176.177 174.900 0.034 0.000 1.270 201 G CA 0.945 46.084 45.100 0.065 0.000 0.988 201 G HN -0.099 8.221 8.290 0.050 0.000 0.551 202 L N 2.241 123.440 121.223 -0.039 0.000 2.129 202 L HA -0.425 nan 4.340 nan 0.000 0.212 202 L C 2.529 179.285 176.870 -0.190 0.000 1.087 202 L CA 2.745 57.489 54.840 -0.159 0.000 0.757 202 L CB -0.146 41.742 42.059 -0.284 0.000 0.896 202 L HN 0.185 8.808 8.230 -0.027 -0.410 0.434 203 F N -3.231 116.683 119.950 -0.059 0.000 2.408 203 F HA -0.367 nan 4.527 nan 0.000 0.300 203 F C 1.390 177.158 175.800 -0.053 0.000 1.090 203 F CA 3.379 61.336 58.000 -0.072 0.000 1.427 203 F CB -0.655 38.246 39.000 -0.166 0.000 1.070 203 F HN -0.528 7.806 8.300 0.106 0.030 0.549 204 K N -1.733 118.726 120.400 0.098 0.000 2.367 204 K HA 0.012 nan 4.320 nan 0.000 0.198 204 K C 1.590 178.192 176.600 0.003 0.000 1.132 204 K CA 1.589 57.906 56.287 0.050 0.000 0.941 204 K CB 0.805 33.332 32.500 0.044 0.000 1.052 204 K HN -0.166 7.960 8.250 0.081 0.173 0.507 205 S N 0.140 115.832 115.700 -0.013 0.000 2.325 205 S HA -0.098 nan 4.470 nan 0.000 0.214 205 S C 0.212 174.779 174.600 -0.055 0.000 1.031 205 S CA 2.676 60.857 58.200 -0.031 0.000 0.972 205 S CB 0.509 63.690 63.200 -0.032 0.000 0.908 205 S HN -0.216 8.091 8.310 -0.005 0.000 0.453 206 S N 2.838 118.490 115.700 -0.081 0.000 2.443 206 S HA -0.034 nan 4.470 nan 0.000 0.284 206 S C 0.444 174.973 174.600 -0.119 0.000 1.206 206 S CA -0.454 57.688 58.200 -0.098 0.000 1.074 206 S CB 0.138 63.263 63.200 -0.124 0.000 0.963 206 S HN -0.417 7.734 8.310 -0.091 0.104 0.501 207 Q N 9.332 129.056 119.800 -0.127 0.000 2.170 207 Q HA -0.383 nan 4.340 nan 0.000 0.203 207 Q C 1.436 177.305 176.000 -0.217 0.000 0.976 207 Q CA 3.478 59.142 55.803 -0.231 0.000 0.858 207 Q CB -0.173 28.462 28.738 -0.171 0.000 0.907 207 Q HN 0.783 8.996 8.270 -0.094 0.000 0.433 208 N N -0.758 117.887 118.700 -0.092 0.000 2.039 208 N HA -0.258 nan 4.740 nan 0.000 0.193 208 N C 2.006 177.501 175.510 -0.025 0.000 1.044 208 N CA 3.359 56.393 53.050 -0.027 0.000 0.847 208 N CB -0.254 38.216 38.487 -0.028 0.000 1.030 208 N HN -0.209 8.096 8.380 -0.084 0.025 0.422 209 T N 3.471 117.970 114.554 -0.091 0.000 2.746 209 T HA -0.309 nan 4.350 nan 0.000 0.267 209 T C 1.844 176.538 174.700 -0.010 0.000 1.039 209 T CA 4.357 66.370 62.100 -0.145 0.000 1.142 209 T CB -0.485 68.163 68.868 -0.366 0.000 0.866 209 T HN -0.411 7.759 8.240 -0.117 0.000 0.444 210 R N 1.525 122.019 120.500 -0.009 0.000 2.094 210 R HA -0.479 nan 4.340 nan 0.000 0.239 210 R C 1.962 178.404 176.300 0.237 0.000 1.137 210 R CA 3.822 59.997 56.100 0.124 0.000 0.943 210 R CB -0.068 30.195 30.300 -0.063 0.000 0.850 210 R HN 0.266 8.479 8.270 -0.094 0.000 0.433 211 H N -1.546 117.607 119.070 0.138 0.000 2.423 211 H HA -0.236 nan 4.556 nan 0.000 0.297 211 H C 2.709 178.102 175.328 0.108 0.000 1.075 211 H CA 2.635 58.747 56.048 0.107 0.000 1.342 211 H CB 0.057 29.855 29.762 0.060 0.000 1.395 211 H HN -0.020 8.220 8.280 -0.068 0.000 0.530 212 E N 0.300 120.641 120.200 0.235 0.000 2.085 212 E HA -0.424 nan 4.350 nan 0.000 0.194 212 E C 2.191 178.924 176.600 0.223 0.000 0.994 212 E CA 2.952 59.459 56.400 0.179 0.000 0.801 212 E CB -0.148 29.635 29.700 0.138 0.000 0.743 212 E HN -0.402 8.077 8.360 0.199 0.000 0.453 213 F N 0.870 120.943 119.950 0.206 0.000 2.084 213 F HA -0.313 nan 4.527 nan 0.000 0.296 213 F C 1.182 177.071 175.800 0.148 0.000 1.111 213 F CA 3.070 61.205 58.000 0.225 0.000 1.224 213 F CB 0.338 39.558 39.000 0.367 0.000 0.991 213 F HN -0.429 8.160 8.300 0.482 0.000 0.471 214 L N -2.754 118.491 121.223 0.035 0.000 2.081 214 L HA -0.445 nan 4.340 nan 0.000 0.212 214 L C 1.773 178.565 176.870 -0.129 0.000 1.080 214 L CA 2.704 57.488 54.840 -0.093 0.000 0.754 214 L CB -0.526 41.625 42.059 0.154 0.000 0.893 214 L HN -0.081 8.366 8.230 0.363 0.000 0.433 215 R N -2.125 118.349 120.500 -0.043 0.000 2.120 215 R HA -0.218 nan 4.340 nan 0.000 0.234 215 R C 0.814 177.061 176.300 -0.088 0.000 1.123 215 R CA 2.207 58.275 56.100 -0.052 0.000 0.975 215 R CB 0.266 30.561 30.300 -0.008 0.000 0.866 215 R HN 0.093 8.272 8.270 0.038 0.113 0.446 216 A N -1.863 120.889 122.820 -0.113 0.000 2.016 216 A HA -0.031 nan 4.320 nan 0.000 0.217 216 A C -0.184 177.331 177.584 -0.115 0.000 1.162 216 A CA 1.184 53.171 52.037 -0.083 0.000 0.662 216 A CB 0.597 19.570 19.000 -0.045 0.000 0.812 216 A HN -0.599 7.364 8.150 -0.116 0.117 0.450 217 V N -1.475 118.256 119.914 -0.304 0.000 2.694 217 V HA -0.259 nan 4.120 nan 0.000 0.306 217 V C 0.321 176.366 176.094 -0.082 0.000 1.054 217 V CA 1.103 63.240 62.300 -0.272 0.000 1.161 217 V CB -0.877 30.707 31.823 -0.399 0.000 0.916 217 V HN -0.528 7.285 8.190 -0.426 0.121 0.490 218 R N 5.810 126.308 120.500 -0.002 0.000 1.041 218 R HA -0.376 nan 4.340 nan 0.000 0.426 218 R C -1.927 174.466 176.300 0.155 0.000 1.363 218 R CA 0.426 56.558 56.100 0.054 0.000 1.277 218 R CB 0.052 30.351 30.300 -0.002 0.000 3.597 218 R HN 0.484 8.734 8.270 -0.034 0.000 0.505 219 H N 2.001 120.969 119.070 -0.171 0.000 3.766 219 H HA 0.314 nan 4.556 nan 0.000 0.346 219 H C -1.391 173.768 175.328 -0.282 0.000 1.689 219 H CA -1.431 54.446 56.048 -0.285 0.000 1.205 219 H CB 3.406 33.079 29.762 -0.149 0.000 1.575 219 H HN 0.337 8.683 8.280 0.109 0.000 0.704 220 H N -0.221 118.921 119.070 0.120 0.000 2.637 220 H HA 0.195 nan 4.556 nan 0.000 0.363 220 H C -0.890 174.471 175.328 0.056 0.000 1.131 220 H CA -0.794 55.288 56.048 0.055 0.000 1.183 220 H CB 2.352 32.125 29.762 0.018 0.000 1.637 220 H HN 0.081 8.410 8.280 0.082 0.000 0.531 221 N N 0.000 118.803 118.700 0.172 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 0.098 0.000 0.885 221 N CB 0.000 38.535 38.487 0.081 0.000 1.341 221 N HN 0.000 8.486 8.380 0.177 0.000 0.667