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 1n3r_1_D DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC ESHFVTIDGK 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 0.000 177.299 177.300 -0.001 0.000 1.155 1 P CA 0.000 63.100 63.100 0.000 0.000 0.800 1 P CB 0.000 31.703 31.700 0.004 0.000 0.726 2 S N 2.019 117.715 115.700 -0.006 0.000 2.432 2 S HA 0.354 4.824 4.470 0.000 0.000 0.203 2 S C 0.781 175.375 174.600 -0.010 0.000 0.987 2 S CA 0.587 58.780 58.200 -0.012 0.000 0.908 2 S CB 0.061 63.249 63.200 -0.021 0.000 0.883 2 S HN 0.434 nan 8.310 nan 0.000 0.577 3 L N -0.912 120.300 121.223 -0.018 0.000 3.189 3 L HA 0.544 4.884 4.340 0.000 0.000 0.223 3 L C -0.586 176.273 176.870 -0.017 0.000 1.955 3 L CA -0.530 54.301 54.840 -0.016 0.000 2.201 3 L CB 0.958 42.986 42.059 -0.051 0.000 2.141 3 L HN 0.373 nan 8.230 nan 0.000 0.585 4 S N -1.374 114.299 115.700 -0.044 0.000 2.564 4 S HA 0.363 4.833 4.470 0.000 0.000 0.274 4 S C 0.034 174.585 174.600 -0.082 0.000 1.124 4 S CA -0.649 57.525 58.200 -0.043 0.000 0.869 4 S CB 2.127 65.317 63.200 -0.018 0.000 1.105 4 S HN 0.428 nan 8.310 nan 0.000 0.472 5 K N 1.522 121.887 120.400 -0.059 0.000 2.009 5 K HA -0.134 4.186 4.320 0.000 0.000 0.210 5 K C 1.437 177.974 176.600 -0.104 0.000 1.049 5 K CA 2.026 58.273 56.287 -0.066 0.000 0.929 5 K CB -0.254 32.224 32.500 -0.037 0.000 0.714 5 K HN 0.578 nan 8.250 nan 0.000 0.440 6 E N 0.642 120.779 120.200 -0.105 0.000 2.077 6 E HA -0.142 4.208 4.350 0.000 0.000 0.193 6 E C 1.876 178.229 176.600 -0.411 0.000 0.989 6 E CA 1.243 57.553 56.400 -0.149 0.000 0.800 6 E CB -0.268 29.417 29.700 -0.024 0.000 0.746 6 E HN 0.349 nan 8.360 nan 0.000 0.452 7 A N 0.947 123.437 122.820 -0.551 0.000 1.940 7 A HA -0.156 4.164 4.320 0.000 0.000 0.219 7 A C 2.326 179.634 177.584 -0.460 0.000 1.176 7 A CA 2.015 53.559 52.037 -0.822 0.000 0.631 7 A CB -0.785 17.973 19.000 -0.403 0.000 0.814 7 A HN 0.297 nan 8.150 nan 0.000 0.446 8 A N -0.318 122.330 122.820 -0.286 0.000 1.854 8 A HA 0.082 4.402 4.320 0.000 0.000 0.214 8 A C 2.158 179.651 177.584 -0.152 0.000 1.192 8 A CA 1.241 53.158 52.037 -0.201 0.000 0.611 8 A CB -0.616 18.306 19.000 -0.129 0.000 0.832 8 A HN 0.442 nan 8.150 nan 0.000 0.442 9 L N -0.276 120.865 121.223 -0.136 0.000 1.990 9 L HA -0.225 4.115 4.340 0.000 0.000 0.213 9 L C 2.573 179.394 176.870 -0.083 0.000 1.072 9 L CA 1.588 56.373 54.840 -0.091 0.000 0.755 9 L CB -0.899 41.119 42.059 -0.069 0.000 0.889 9 L HN 0.250 nan 8.230 nan 0.000 0.432 10 V N -0.453 119.403 119.914 -0.097 0.000 2.252 10 V HA -0.375 3.745 4.120 0.000 0.000 0.249 10 V C 2.499 178.620 176.094 0.045 0.000 1.056 10 V CA 2.401 64.709 62.300 0.013 0.000 1.022 10 V CB -0.850 31.001 31.823 0.047 0.000 0.641 10 V HN 0.540 nan 8.190 nan 0.000 0.445 11 H N 0.582 119.519 119.070 -0.222 0.000 2.290 11 H HA -0.198 4.358 4.556 0.000 0.000 0.298 11 H C 2.277 177.503 175.328 -0.170 0.000 1.087 11 H CA 2.462 58.282 56.048 -0.381 0.000 1.291 11 H CB -0.200 28.997 29.762 -0.941 0.000 1.369 11 H HN 0.536 nan 8.280 nan 0.000 0.492 12 E N -0.132 119.923 120.200 -0.242 0.000 2.085 12 E HA -0.204 4.146 4.350 0.000 0.000 0.194 12 E C 2.413 178.916 176.600 -0.162 0.000 0.994 12 E CA 1.059 57.329 56.400 -0.218 0.000 0.801 12 E CB -0.264 29.371 29.700 -0.108 0.000 0.743 12 E HN 0.623 nan 8.360 nan 0.000 0.453 13 A N 0.935 123.696 122.820 -0.097 0.000 1.908 13 A HA -0.190 4.130 4.320 0.000 0.000 0.218 13 A C 2.175 179.726 177.584 -0.056 0.000 1.181 13 A CA 1.258 53.262 52.037 -0.056 0.000 0.627 13 A CB -0.681 18.308 19.000 -0.019 0.000 0.818 13 A HN 0.169 nan 8.150 nan 0.000 0.445 14 L N -0.495 120.699 121.223 -0.048 0.000 2.201 14 L HA -0.114 4.226 4.340 0.000 0.000 0.212 14 L C 2.234 179.061 176.870 -0.071 0.000 1.105 14 L CA 0.646 55.473 54.840 -0.021 0.000 0.775 14 L CB -0.237 41.880 42.059 0.095 0.000 0.913 14 L HN 0.264 nan 8.230 nan 0.000 0.440 15 V N -0.612 119.201 119.914 -0.168 0.000 2.788 15 V HA -0.057 4.063 4.120 0.000 0.000 0.251 15 V C 2.599 178.637 176.094 -0.094 0.000 1.068 15 V CA 1.234 63.440 62.300 -0.157 0.000 1.090 15 V CB -0.445 31.224 31.823 -0.256 0.000 0.710 15 V HN 0.410 nan 8.190 nan 0.000 0.467 16 A N 0.422 123.190 122.820 -0.088 0.000 1.969 16 A HA -0.171 4.149 4.320 0.000 0.000 0.218 16 A C 2.276 179.837 177.584 -0.039 0.000 1.169 16 A CA 1.772 53.775 52.037 -0.057 0.000 0.635 16 A CB -0.338 18.631 19.000 -0.052 0.000 0.810 16 A HN 0.444 nan 8.150 nan 0.000 0.445 17 R N -1.310 119.168 120.500 -0.037 0.000 2.393 17 R HA 0.287 4.627 4.340 0.000 0.000 0.244 17 R C 0.895 177.184 176.300 -0.019 0.000 0.920 17 R CA 0.789 56.874 56.100 -0.024 0.000 1.076 17 R CB -0.110 30.177 30.300 -0.022 0.000 1.119 17 R HN 0.628 nan 8.270 nan 0.000 0.524 18 G N 0.968 109.754 108.800 -0.022 0.000 2.273 18 G HA2 -0.249 3.711 3.960 0.000 0.000 0.280 18 G HA3 -0.249 3.711 3.960 0.000 0.000 0.280 18 G C 0.213 175.113 174.900 -0.000 0.000 1.047 18 G CA 0.436 45.529 45.100 -0.011 0.000 0.869 18 G HN 0.377 nan 8.290 nan 0.000 0.502 19 L N -0.935 120.289 121.223 0.002 0.000 2.808 19 L HA 0.291 4.631 4.340 0.000 0.000 0.246 19 L C 0.962 177.865 176.870 0.056 0.000 1.153 19 L CA -0.370 54.480 54.840 0.016 0.000 0.956 19 L CB 0.230 42.288 42.059 -0.003 0.000 1.270 19 L HN 0.133 nan 8.230 nan 0.000 0.528 20 E N 0.981 121.220 120.200 0.064 0.000 2.343 20 E HA 0.159 4.509 4.350 0.000 0.000 0.269 20 E C -0.206 176.458 176.600 0.107 0.000 1.047 20 E CA -0.028 56.449 56.400 0.128 0.000 0.874 20 E CB 1.295 31.059 29.700 0.107 0.000 1.033 20 E HN -0.052 nan 8.360 nan 0.000 0.409 21 T N 4.841 119.474 114.554 0.131 0.000 2.853 21 T HA 0.139 4.489 4.350 0.000 0.000 0.298 21 T C -2.235 172.499 174.700 0.057 0.000 0.978 21 T CA -0.989 61.152 62.100 0.069 0.000 1.152 21 T CB 0.210 69.100 68.868 0.037 0.000 0.914 21 T HN 0.139 nan 8.240 nan 0.000 0.539 22 P HA 0.147 nan 4.420 nan 0.000 0.253 22 P C -0.957 176.358 177.300 0.026 0.000 1.170 22 P CA 0.101 63.217 63.100 0.027 0.000 0.806 22 P CB 0.118 31.826 31.700 0.014 0.000 0.775 23 L N 3.668 124.917 121.223 0.043 0.000 2.327 23 L HA 0.557 4.897 4.340 0.000 0.000 0.258 23 L C 0.566 177.462 176.870 0.044 0.000 1.024 23 L CA -0.714 54.153 54.840 0.045 0.000 0.825 23 L CB 1.849 43.950 42.059 0.070 0.000 1.386 23 L HN 0.169 nan 8.230 nan 0.000 0.417 24 R N 0.503 121.027 120.500 0.040 0.000 2.856 24 R HA 0.624 4.964 4.340 0.000 0.000 0.258 24 R C -2.220 174.105 176.300 0.041 0.000 1.066 24 R CA -1.547 54.576 56.100 0.038 0.000 1.045 24 R CB 1.201 31.521 30.300 0.033 0.000 1.178 24 R HN 0.329 nan 8.270 nan 0.000 0.499 25 P HA 0.322 nan 4.420 nan 0.000 0.208 25 P C -2.239 175.081 177.300 0.032 0.000 1.863 25 P CA -1.179 61.941 63.100 0.034 0.000 1.037 25 P CB 0.783 32.501 31.700 0.030 0.000 1.881 26 P HA -0.368 nan 4.420 nan 0.000 0.189 26 P C 0.945 178.278 177.300 0.055 0.000 1.021 26 P CA 1.535 64.659 63.100 0.040 0.000 0.745 26 P CB -0.453 31.262 31.700 0.023 0.000 0.523 27 V N -3.885 116.060 119.914 0.050 0.000 0.680 27 V HA -0.394 3.726 4.120 0.000 0.000 0.092 27 V C 1.148 177.298 176.094 0.092 0.000 0.951 27 V CA 2.170 64.511 62.300 0.068 0.000 3.133 27 V CB -1.534 30.337 31.823 0.080 0.000 0.288 27 V HN 0.492 nan 8.190 nan 0.000 0.247 28 H N 3.287 122.370 119.070 0.021 0.000 2.767 28 H HA 0.479 5.035 4.556 0.000 0.000 0.316 28 H C 0.000 175.342 175.328 0.024 0.000 1.059 28 H CA 0.424 56.484 56.048 0.021 0.000 1.461 28 H CB 0.556 30.332 29.762 0.023 0.000 1.475 28 H HN 0.597 nan 8.280 nan 0.000 0.531 29 E N 6.849 126.827 120.200 -0.369 0.000 2.129 29 E HA 0.246 4.596 4.350 0.000 0.000 0.268 29 E C -0.199 176.198 176.600 -0.339 0.000 0.900 29 E CA -0.726 55.528 56.400 -0.244 0.000 0.755 29 E CB 1.631 31.256 29.700 -0.125 0.000 1.117 29 E HN 0.631 nan 8.360 nan 0.000 0.410 30 M N 0.522 120.008 119.600 -0.191 0.000 2.745 30 M HA 0.531 5.011 4.480 0.000 0.000 0.290 30 M C -0.893 175.390 176.300 -0.030 0.000 1.262 30 M CA -0.929 54.301 55.300 -0.116 0.000 0.795 30 M CB 1.780 34.357 32.600 -0.038 0.000 1.758 30 M HN 0.207 nan 8.290 nan 0.000 0.461 31 D N 1.193 121.591 120.400 -0.004 0.000 2.399 31 D HA 0.146 4.786 4.640 0.000 0.000 0.241 31 D C 0.402 176.719 176.300 0.029 0.000 1.133 31 D CA 0.426 54.433 54.000 0.013 0.000 0.890 31 D CB 0.904 41.713 40.800 0.016 0.000 1.201 31 D HN 0.752 nan 8.370 nan 0.000 0.432 32 N N 1.633 120.352 118.700 0.031 0.000 2.188 32 N HA -0.133 4.607 4.740 0.000 0.000 0.184 32 N C 1.032 176.570 175.510 0.047 0.000 1.018 32 N CA 1.122 54.197 53.050 0.042 0.000 0.858 32 N CB 0.120 38.630 38.487 0.039 0.000 0.989 32 N HN 0.505 nan 8.380 nan 0.000 0.426 33 E N -1.374 118.850 120.200 0.041 0.000 2.204 33 E HA -0.066 4.284 4.350 0.000 0.000 0.194 33 E C 1.479 178.104 176.600 0.043 0.000 0.989 33 E CA 1.122 57.548 56.400 0.043 0.000 0.824 33 E CB 0.017 29.736 29.700 0.033 0.000 0.756 33 E HN 0.302 nan 8.360 nan 0.000 0.477 34 T N 0.377 114.956 114.554 0.042 0.000 2.896 34 T HA -0.023 4.327 4.350 0.000 0.000 0.263 34 T C 1.708 176.440 174.700 0.054 0.000 1.050 34 T CA 0.591 62.717 62.100 0.043 0.000 1.140 34 T CB 0.008 68.906 68.868 0.050 0.000 0.877 34 T HN 0.091 nan 8.240 nan 0.000 0.457 35 R N 1.172 121.711 120.500 0.064 0.000 2.081 35 R HA 0.002 4.342 4.340 0.000 0.000 0.235 35 R C 2.493 178.840 176.300 0.079 0.000 1.131 35 R CA 1.074 57.222 56.100 0.080 0.000 0.960 35 R CB -0.131 30.221 30.300 0.086 0.000 0.856 35 R HN 0.379 nan 8.270 nan 0.000 0.436 36 K N 0.513 120.956 120.400 0.072 0.000 2.026 36 K HA -0.090 4.230 4.320 0.000 0.000 0.208 36 K C 2.279 178.918 176.600 0.064 0.000 1.048 36 K CA 1.813 58.143 56.287 0.072 0.000 0.929 36 K CB -0.149 32.400 32.500 0.080 0.000 0.713 36 K HN 0.187 nan 8.250 nan 0.000 0.439 37 S N 1.578 117.310 115.700 0.053 0.000 2.399 37 S HA -0.104 4.366 4.470 0.000 0.000 0.231 37 S C 2.070 176.666 174.600 -0.007 0.000 1.022 37 S CA 0.847 59.061 58.200 0.023 0.000 0.983 37 S CB -0.492 62.712 63.200 0.006 0.000 0.803 37 S HN 0.167 nan 8.310 nan 0.000 0.480 38 L N 0.615 121.839 121.223 0.002 0.000 2.072 38 L HA 0.062 4.402 4.340 0.000 0.000 0.205 38 L C 2.574 179.424 176.870 -0.033 0.000 1.079 38 L CA 1.132 55.947 54.840 -0.043 0.000 0.752 38 L CB -0.436 41.630 42.059 0.011 0.000 0.906 38 L HN 0.302 nan 8.230 nan 0.000 0.436 39 I N -0.180 120.428 120.570 0.064 0.000 2.179 39 I HA -0.286 3.884 4.170 0.000 0.000 0.242 39 I C 2.728 178.868 176.117 0.039 0.000 1.088 39 I CA 1.220 62.584 61.300 0.105 0.000 1.357 39 I CB -0.454 37.591 38.000 0.075 0.000 1.051 39 I HN 0.199 nan 8.210 nan 0.000 0.409 40 A N 0.889 123.713 122.820 0.007 0.000 2.019 40 A HA -0.110 4.210 4.320 0.000 0.000 0.219 40 A C 2.372 179.946 177.584 -0.016 0.000 1.164 40 A CA 1.778 53.814 52.037 -0.001 0.000 0.644 40 A CB -1.257 17.765 19.000 0.038 0.000 0.805 40 A HN 0.491 nan 8.150 nan 0.000 0.449 41 G N -1.211 107.555 108.800 -0.057 0.000 2.414 41 G HA2 -0.230 3.730 3.960 0.000 0.000 0.215 41 G HA3 -0.230 3.730 3.960 0.000 0.000 0.215 41 G C 1.504 176.350 174.900 -0.089 0.000 1.188 41 G CA 1.004 46.035 45.100 -0.115 0.000 0.783 41 G HN 0.623 nan 8.290 nan 0.000 0.537 42 H N -0.134 118.928 119.070 -0.013 0.000 2.352 42 H HA -0.013 4.543 4.556 0.000 0.000 0.299 42 H C 2.779 178.092 175.328 -0.025 0.000 1.097 42 H CA 1.328 57.366 56.048 -0.016 0.000 1.311 42 H CB -0.185 29.570 29.762 -0.013 0.000 1.377 42 H HN 0.169 nan 8.280 nan 0.000 0.504 43 M N 0.099 119.748 119.600 0.082 0.000 2.117 43 M HA -0.121 4.359 4.480 0.000 0.000 0.262 43 M C 2.319 178.628 176.300 0.015 0.000 1.065 43 M CA 1.160 56.470 55.300 0.017 0.000 1.114 43 M CB -1.208 31.367 32.600 -0.041 0.000 1.361 43 M HN 0.144 nan 8.290 nan 0.000 0.408 44 T N 0.635 115.195 114.554 0.010 0.000 2.684 44 T HA -0.147 4.203 4.350 0.000 0.000 0.267 44 T C 1.753 176.460 174.700 0.012 0.000 1.036 44 T CA 1.310 63.412 62.100 0.004 0.000 1.148 44 T CB -0.114 68.749 68.868 -0.008 0.000 0.863 44 T HN 0.383 nan 8.240 nan 0.000 0.436 45 E N 0.733 120.949 120.200 0.025 0.000 2.051 45 E HA -0.076 4.274 4.350 0.000 0.000 0.192 45 E C 2.311 178.930 176.600 0.032 0.000 0.991 45 E CA 0.951 57.371 56.400 0.035 0.000 0.799 45 E CB -0.366 29.375 29.700 0.069 0.000 0.748 45 E HN 0.526 nan 8.360 nan 0.000 0.449 46 I N 0.915 121.507 120.570 0.037 0.000 2.142 46 I HA -0.284 3.886 4.170 0.000 0.000 0.240 46 I C 2.698 178.824 176.117 0.016 0.000 1.078 46 I CA 1.138 62.452 61.300 0.023 0.000 1.343 46 I CB -0.329 37.682 38.000 0.018 0.000 1.046 46 I HN 0.071 nan 8.210 nan 0.000 0.405 47 M N -0.204 119.404 119.600 0.014 0.000 2.267 47 M HA -0.256 4.224 4.480 0.000 0.000 0.263 47 M C 2.214 178.520 176.300 0.009 0.000 1.063 47 M CA 1.777 57.083 55.300 0.010 0.000 1.090 47 M CB -0.396 32.208 32.600 0.006 0.000 1.392 47 M HN 0.330 nan 8.290 nan 0.000 0.422 48 Q N -0.014 119.792 119.800 0.009 0.000 2.212 48 Q HA 0.005 4.345 4.340 0.000 0.000 0.199 48 Q C 1.986 177.991 176.000 0.008 0.000 0.950 48 Q CA 0.835 56.642 55.803 0.007 0.000 0.863 48 Q CB 0.040 28.781 28.738 0.006 0.000 0.944 48 Q HN 0.510 nan 8.270 nan 0.000 0.465 49 L N 0.416 121.645 121.223 0.011 0.000 2.275 49 L HA -0.126 4.214 4.340 0.000 0.000 0.215 49 L C 1.598 178.474 176.870 0.009 0.000 1.119 49 L CA 0.731 55.577 54.840 0.010 0.000 0.790 49 L CB 0.003 42.068 42.059 0.011 0.000 0.919 49 L HN 0.225 nan 8.230 nan 0.000 0.443 50 L N -0.292 120.937 121.223 0.010 0.000 2.629 50 L HA 0.118 4.458 4.340 0.000 0.000 0.230 50 L C 0.331 177.206 176.870 0.008 0.000 1.151 50 L CA -0.169 54.677 54.840 0.010 0.000 0.924 50 L CB -0.241 41.825 42.059 0.012 0.000 1.137 50 L HN 0.333 nan 8.230 nan 0.000 0.457 51 N N 0.493 119.197 118.700 0.007 0.000 2.708 51 N HA -0.195 4.545 4.740 0.000 0.000 0.249 51 N C -0.223 175.290 175.510 0.005 0.000 1.097 51 N CA 0.804 53.858 53.050 0.005 0.000 0.710 51 N CB -1.548 36.942 38.487 0.005 0.000 1.032 51 N HN 0.347 nan 8.380 nan 0.000 0.551 52 L N 0.490 121.716 121.223 0.005 0.000 2.350 52 L HA 0.209 4.549 4.340 0.000 0.000 0.275 52 L C 0.888 177.759 176.870 0.003 0.000 1.099 52 L CA -0.495 54.347 54.840 0.004 0.000 0.808 52 L CB 0.726 42.788 42.059 0.005 0.000 1.149 52 L HN -0.069 nan 8.230 nan 0.000 0.442 53 D N 2.788 123.189 120.400 0.002 0.000 2.435 53 D HA 0.135 4.775 4.640 0.000 0.000 0.230 53 D C 0.963 177.263 176.300 0.000 0.000 1.215 53 D CA 0.007 54.007 54.000 0.001 0.000 0.947 53 D CB 0.582 41.383 40.800 0.000 0.000 1.048 53 D HN 0.379 nan 8.370 nan 0.000 0.512 54 L N 2.684 123.907 121.223 -0.000 0.000 2.456 54 L HA -0.077 4.263 4.340 0.000 0.000 0.224 54 L C 2.270 179.138 176.870 -0.002 0.000 1.148 54 L CA 0.685 55.524 54.840 -0.001 0.000 0.825 54 L CB -0.279 41.778 42.059 -0.002 0.000 0.937 54 L HN 0.447 nan 8.230 nan 0.000 0.450 55 A N -0.407 122.411 122.820 -0.003 0.000 1.972 55 A HA -0.204 4.116 4.320 0.000 0.000 0.219 55 A C 0.956 178.538 177.584 -0.003 0.000 1.169 55 A CA 0.659 52.694 52.037 -0.003 0.000 0.635 55 A CB -0.526 18.472 19.000 -0.003 0.000 0.810 55 A HN 0.387 nan 8.150 nan 0.000 0.446 56 D N 0.871 121.270 120.400 -0.002 0.000 2.487 56 D HA 0.000 4.640 4.640 0.000 0.000 0.243 56 D C 1.035 177.335 176.300 -0.001 0.000 1.154 56 D CA 0.611 54.610 54.000 -0.001 0.000 0.876 56 D CB 0.489 41.289 40.800 -0.001 0.000 1.161 56 D HN 0.438 nan 8.370 nan 0.000 0.478 57 D N 1.874 122.274 120.400 -0.001 0.000 2.417 57 D HA -0.191 4.449 4.640 0.000 0.000 0.225 57 D C 0.995 177.295 176.300 0.001 0.000 0.983 57 D CA 0.594 54.593 54.000 -0.000 0.000 0.949 57 D CB 0.229 41.028 40.800 -0.001 0.000 0.879 57 D HN 0.223 nan 8.370 nan 0.000 0.520 58 S N -0.146 115.554 115.700 0.001 0.000 2.432 58 S HA 0.091 4.561 4.470 0.000 0.000 0.203 58 S C 2.041 176.643 174.600 0.002 0.000 0.987 58 S CA -0.216 57.984 58.200 0.001 0.000 0.908 58 S CB -0.393 62.806 63.200 -0.001 0.000 0.883 58 S HN 0.223 nan 8.310 nan 0.000 0.577 59 L N 2.008 123.232 121.223 0.002 0.000 2.450 59 L HA -0.142 4.198 4.340 0.000 0.000 0.225 59 L C 2.563 179.436 176.870 0.005 0.000 1.145 59 L CA 1.051 55.892 54.840 0.002 0.000 0.801 59 L CB -0.604 41.456 42.059 0.001 0.000 0.924 59 L HN 0.531 nan 8.230 nan 0.000 0.447 60 M N -0.008 119.596 119.600 0.006 0.000 2.065 60 M HA -0.221 4.259 4.480 0.000 0.000 0.259 60 M C 1.760 178.072 176.300 0.020 0.000 1.069 60 M CA 1.827 57.131 55.300 0.007 0.000 1.110 60 M CB -0.021 32.581 32.600 0.003 0.000 1.328 60 M HN 0.156 nan 8.290 nan 0.000 0.405 61 E N -0.461 119.758 120.200 0.030 0.000 2.494 61 E HA -0.028 4.322 4.350 0.000 0.000 0.193 61 E C 1.584 178.219 176.600 0.059 0.000 1.074 61 E CA 0.488 56.928 56.400 0.067 0.000 0.867 61 E CB -0.042 29.701 29.700 0.071 0.000 0.924 61 E HN 0.564 nan 8.360 nan 0.000 0.502 62 T N 1.231 115.800 114.554 0.025 0.000 2.770 62 T HA -0.060 4.290 4.350 0.000 0.000 0.263 62 T C -0.897 173.798 174.700 -0.008 0.000 1.039 62 T CA 0.866 62.966 62.100 0.001 0.000 1.142 62 T CB -0.766 68.098 68.868 -0.005 0.000 0.868 62 T HN 0.144 nan 8.240 nan 0.000 0.435 63 P HA -0.148 nan 4.420 nan 0.000 0.215 63 P C 1.200 178.508 177.300 0.013 0.000 1.157 63 P CA 1.253 64.350 63.100 -0.006 0.000 0.874 63 P CB -0.084 31.622 31.700 0.009 0.000 0.790 64 H N -0.170 118.870 119.070 -0.050 0.000 2.422 64 H HA -0.048 4.508 4.556 0.000 0.000 0.298 64 H C 1.969 177.269 175.328 -0.047 0.000 1.098 64 H CA 1.658 57.680 56.048 -0.043 0.000 1.315 64 H CB -0.282 29.462 29.762 -0.031 0.000 1.382 64 H HN -0.051 nan 8.280 nan 0.000 0.523 65 R N -0.417 119.990 120.500 -0.154 0.000 2.057 65 R HA 0.001 4.341 4.340 0.000 0.000 0.229 65 R C 2.579 178.778 176.300 -0.167 0.000 1.136 65 R CA 1.489 57.467 56.100 -0.203 0.000 0.952 65 R CB -0.174 30.061 30.300 -0.108 0.000 0.848 65 R HN 0.343 nan 8.270 nan 0.000 0.430 66 I N 0.791 121.273 120.570 -0.147 0.000 2.335 66 I HA -0.276 3.894 4.170 0.000 0.000 0.251 66 I C 2.555 178.479 176.117 -0.321 0.000 1.129 66 I CA 1.163 62.330 61.300 -0.221 0.000 1.402 66 I CB -0.398 37.450 38.000 -0.253 0.000 1.069 66 I HN 0.224 nan 8.210 nan 0.000 0.424 67 A N 0.696 123.386 122.820 -0.218 0.000 1.855 67 A HA -0.227 4.093 4.320 0.000 0.000 0.215 67 A C 2.424 179.962 177.584 -0.078 0.000 1.191 67 A CA 1.543 53.494 52.037 -0.143 0.000 0.613 67 A CB -0.486 18.491 19.000 -0.039 0.000 0.829 67 A HN 0.252 nan 8.150 nan 0.000 0.442 68 K N -0.677 119.648 120.400 -0.125 0.000 2.211 68 K HA -0.088 4.232 4.320 0.000 0.000 0.203 68 K C 1.984 178.549 176.600 -0.057 0.000 1.050 68 K CA 1.428 57.653 56.287 -0.103 0.000 0.945 68 K CB -0.233 32.140 32.500 -0.212 0.000 0.732 68 K HN 0.598 nan 8.250 nan 0.000 0.451 69 M N -0.342 119.224 119.600 -0.056 0.000 2.156 69 M HA -0.167 4.313 4.480 0.000 0.000 0.264 69 M C 1.448 177.766 176.300 0.029 0.000 1.067 69 M CA 1.443 56.730 55.300 -0.022 0.000 1.131 69 M CB -0.105 32.494 32.600 -0.003 0.000 1.368 69 M HN 0.026 nan 8.290 nan 0.000 0.416 70 Y N -0.079 120.125 120.300 -0.159 0.000 2.242 70 Y HA -0.113 4.437 4.550 0.000 0.000 0.291 70 Y C 2.428 178.349 175.900 0.035 0.000 1.137 70 Y CA 1.041 59.047 58.100 -0.156 0.000 1.181 70 Y CB -1.090 37.449 38.460 0.132 0.000 0.989 70 Y HN 0.062 nan 8.280 nan 0.000 0.527 71 V N -0.384 119.653 119.914 0.206 0.000 2.535 71 V HA -0.124 3.996 4.120 0.000 0.000 0.246 71 V C 1.058 177.202 176.094 0.083 0.000 1.045 71 V CA 1.872 64.265 62.300 0.155 0.000 1.058 71 V CB -0.174 31.719 31.823 0.118 0.000 0.689 71 V HN 0.283 nan 8.190 nan 0.000 0.461 72 D N -1.291 119.129 120.400 0.033 0.000 2.433 72 D HA 0.140 4.780 4.640 0.000 0.000 0.211 72 D C 1.166 177.450 176.300 -0.027 0.000 1.114 72 D CA 0.172 54.175 54.000 0.005 0.000 0.837 72 D CB 0.926 41.725 40.800 -0.003 0.000 0.984 72 D HN 0.563 nan 8.370 nan 0.000 0.505 73 E N 0.614 120.779 120.200 -0.058 0.000 3.471 73 E HA 0.162 4.512 4.350 0.000 0.000 0.253 73 E C 1.931 178.432 176.600 -0.164 0.000 1.036 73 E CA -0.395 55.945 56.400 -0.100 0.000 0.924 73 E CB 0.020 29.657 29.700 -0.105 0.000 3.088 73 E HN -0.002 nan 8.360 nan 0.000 0.570 74 I N -0.661 119.736 120.570 -0.288 0.000 2.874 74 I HA -0.155 4.015 4.170 0.000 0.000 0.271 74 I C 0.622 176.505 176.117 -0.390 0.000 1.263 74 I CA 1.450 62.492 61.300 -0.429 0.000 1.443 74 I CB -0.190 37.427 38.000 -0.639 0.000 1.100 74 I HN 0.036 nan 8.210 nan 0.000 0.480 75 F N 0.779 120.633 119.950 -0.161 0.000 2.781 75 F HA 0.232 4.759 4.527 0.000 0.000 0.322 75 F C 2.253 177.942 175.800 -0.185 0.000 1.108 75 F CA -0.409 57.475 58.000 -0.194 0.000 1.179 75 F CB -0.625 38.278 39.000 -0.163 0.000 1.072 75 F HN 0.138 nan 8.300 nan 0.000 0.545 76 S N -0.575 115.116 115.700 -0.016 0.000 2.520 76 S HA -0.113 4.357 4.470 0.000 0.000 0.249 76 S C 2.137 176.619 174.600 -0.197 0.000 0.983 76 S CA 1.241 59.404 58.200 -0.062 0.000 0.958 76 S CB -0.797 62.372 63.200 -0.052 0.000 0.750 76 S HN 0.368 nan 8.310 nan 0.000 0.527 77 G N 1.139 109.712 108.800 -0.379 0.000 2.623 77 G HA2 0.167 4.127 3.960 0.000 0.000 0.214 77 G HA3 0.167 4.127 3.960 0.000 0.000 0.214 77 G C 1.227 175.655 174.900 -0.786 0.000 1.138 77 G CA 0.166 44.689 45.100 -0.961 0.000 0.794 77 G HN 0.546 nan 8.290 nan 0.000 0.535 78 L N 0.143 121.164 121.223 -0.338 0.000 2.362 78 L HA 0.075 4.415 4.340 0.000 0.000 0.219 78 L C 0.618 177.452 176.870 -0.061 0.000 1.134 78 L CA 0.420 55.158 54.840 -0.171 0.000 0.807 78 L CB 0.000 42.007 42.059 -0.087 0.000 0.927 78 L HN 0.137 nan 8.230 nan 0.000 0.447 79 D N -1.741 118.628 120.400 -0.052 0.000 2.381 79 D HA 0.078 4.718 4.640 0.000 0.000 0.235 79 D C 0.367 176.754 176.300 0.145 0.000 1.068 79 D CA -0.520 53.523 54.000 0.072 0.000 0.832 79 D CB 0.813 41.652 40.800 0.066 0.000 1.101 79 D HN -0.034 nan 8.370 nan 0.000 0.515 80 Y N 2.550 122.948 120.300 0.163 0.000 2.680 80 Y HA 0.058 4.608 4.550 0.000 0.000 0.303 80 Y C 2.131 178.099 175.900 0.112 0.000 1.166 80 Y CA 0.713 58.928 58.100 0.192 0.000 1.344 80 Y CB -0.119 38.338 38.460 -0.005 0.000 1.002 80 Y HN 0.617 nan 8.280 nan 0.000 0.537 81 A N -0.038 122.899 122.820 0.194 0.000 2.066 81 A HA -0.123 4.197 4.320 0.000 0.000 0.218 81 A C 1.914 179.571 177.584 0.122 0.000 1.157 81 A CA 1.229 53.340 52.037 0.123 0.000 0.670 81 A CB -0.259 18.792 19.000 0.085 0.000 0.804 81 A HN 0.402 nan 8.150 nan 0.000 0.453 82 N N -1.022 117.777 118.700 0.165 0.000 2.463 82 N HA 0.028 4.768 4.740 0.000 0.000 0.181 82 N C 0.109 175.682 175.510 0.105 0.000 1.078 82 N CA -0.103 53.038 53.050 0.151 0.000 0.902 82 N CB -0.213 38.377 38.487 0.171 0.000 0.970 82 N HN 0.454 nan 8.380 nan 0.000 0.451 83 F N 4.234 124.064 119.950 -0.199 0.000 2.642 83 F HA -0.026 4.501 4.527 0.000 0.000 0.371 83 F C -1.546 174.080 175.800 -0.290 0.000 1.120 83 F CA -1.203 56.433 58.000 -0.608 0.000 1.331 83 F CB 0.319 38.995 39.000 -0.540 0.000 1.044 83 F HN 0.016 nan 8.300 nan 0.000 0.594 84 P HA 0.047 nan 4.420 nan 0.000 0.281 84 P C -1.375 175.864 177.300 -0.102 0.000 1.252 84 P CA -0.628 62.281 63.100 -0.318 0.000 0.778 84 P CB 0.948 32.412 31.700 -0.393 0.000 0.895 85 K N 5.206 125.592 120.400 -0.023 0.000 2.319 85 K HA 0.047 4.367 4.320 0.000 0.000 0.277 85 K C 0.156 176.765 176.600 0.015 0.000 1.111 85 K CA -0.271 56.031 56.287 0.025 0.000 1.093 85 K CB -0.261 32.246 32.500 0.012 0.000 0.910 85 K HN 0.298 nan 8.250 nan 0.000 0.452 86 I N 3.362 123.965 120.570 0.054 0.000 2.823 86 I HA 0.108 4.278 4.170 0.000 0.000 0.290 86 I C 0.767 176.900 176.117 0.028 0.000 1.091 86 I CA 0.047 61.370 61.300 0.039 0.000 1.365 86 I CB 0.933 38.985 38.000 0.087 0.000 1.427 86 I HN 0.782 nan 8.210 nan 0.000 0.583 87 T N 4.174 118.738 114.554 0.017 0.000 3.193 87 T HA 0.694 5.044 4.350 0.000 0.000 0.332 87 T C -1.114 173.596 174.700 0.017 0.000 1.208 87 T CA -0.820 61.290 62.100 0.017 0.000 1.080 87 T CB 0.977 69.853 68.868 0.014 0.000 1.180 87 T HN 0.379 nan 8.240 nan 0.000 0.469 88 L N 4.099 125.335 121.223 0.021 0.000 2.370 88 L HA 0.772 5.112 4.340 0.000 0.000 0.266 88 L C -0.252 176.637 176.870 0.031 0.000 1.002 88 L CA -1.549 53.308 54.840 0.028 0.000 0.818 88 L CB 2.127 44.203 42.059 0.027 0.000 1.325 88 L HN 0.807 nan 8.230 nan 0.000 0.418 89 I N -1.870 118.723 120.570 0.039 0.000 2.441 89 I HA 0.465 4.635 4.170 0.000 0.000 0.295 89 I C 0.002 176.143 176.117 0.041 0.000 0.994 89 I CA -0.635 60.687 61.300 0.036 0.000 1.144 89 I CB 1.831 39.852 38.000 0.035 0.000 1.314 89 I HN 0.691 nan 8.210 nan 0.000 0.445 90 E N 4.139 124.359 120.200 0.033 0.000 2.558 90 E HA -0.169 4.181 4.350 0.000 0.000 0.255 90 E C 0.084 176.706 176.600 0.037 0.000 0.968 90 E CA 0.075 56.495 56.400 0.033 0.000 0.939 90 E CB 0.425 30.140 29.700 0.025 0.000 0.921 90 E HN 0.675 nan 8.360 nan 0.000 0.477 91 N N 4.518 123.244 118.700 0.044 0.000 3.059 91 N HA -0.056 4.685 4.740 0.000 0.000 0.321 91 N C 0.249 175.775 175.510 0.028 0.000 1.224 91 N CA 0.406 53.481 53.050 0.042 0.000 1.197 91 N CB 0.093 38.611 38.487 0.051 0.000 1.453 91 N HN 0.375 nan 8.380 nan 0.000 0.544 92 K N 0.352 120.767 120.400 0.024 0.000 2.365 92 K HA -0.051 4.270 4.320 0.000 0.000 0.199 92 K C 0.968 177.576 176.600 0.013 0.000 1.045 92 K CA 0.967 57.264 56.287 0.017 0.000 0.962 92 K CB 0.084 32.593 32.500 0.016 0.000 0.759 92 K HN 0.437 nan 8.250 nan 0.000 0.469 93 M N 0.539 120.147 119.600 0.015 0.000 2.619 93 M HA 0.016 4.496 4.480 0.000 0.000 0.251 93 M C -0.214 176.089 176.300 0.005 0.000 1.106 93 M CA 0.718 56.023 55.300 0.010 0.000 1.086 93 M CB -0.230 32.376 32.600 0.011 0.000 1.465 93 M HN -0.165 nan 8.290 nan 0.000 0.506 94 K N 0.061 120.465 120.400 0.007 0.000 3.257 94 K HA -0.110 4.210 4.320 0.000 0.000 0.270 94 K C -1.084 175.512 176.600 -0.007 0.000 0.984 94 K CA 0.141 56.429 56.287 0.002 0.000 0.739 94 K CB -2.229 30.271 32.500 0.000 0.000 1.351 94 K HN 0.197 nan 8.250 nan 0.000 0.463 95 V N 2.254 122.162 119.914 -0.010 0.000 2.381 95 V HA 0.010 4.130 4.120 0.000 0.000 0.257 95 V C 1.016 177.083 176.094 -0.045 0.000 1.057 95 V CA 0.378 62.661 62.300 -0.029 0.000 1.013 95 V CB 0.471 32.270 31.823 -0.040 0.000 1.069 95 V HN 0.449 nan 8.190 nan 0.000 0.484 96 D N 2.783 123.158 120.400 -0.041 0.000 2.738 96 D HA 0.209 4.849 4.640 0.000 0.000 0.246 96 D C 0.213 176.477 176.300 -0.060 0.000 1.270 96 D CA -0.278 53.694 54.000 -0.048 0.000 0.833 96 D CB 0.668 41.448 40.800 -0.035 0.000 1.040 96 D HN 0.416 nan 8.370 nan 0.000 0.487 97 E N 0.539 120.696 120.200 -0.072 0.000 2.410 97 E HA 0.332 4.682 4.350 0.000 0.000 0.269 97 E C 0.106 176.654 176.600 -0.086 0.000 0.937 97 E CA -0.922 55.441 56.400 -0.062 0.000 0.793 97 E CB 2.092 31.770 29.700 -0.036 0.000 1.314 97 E HN 0.257 nan 8.360 nan 0.000 0.447 98 M N 0.002 119.585 119.600 -0.028 0.000 2.156 98 M HA 0.339 4.819 4.480 0.000 0.000 0.345 98 M C -0.512 175.783 176.300 -0.008 0.000 1.398 98 M CA -0.565 54.744 55.300 0.016 0.000 1.148 98 M CB 0.133 32.862 32.600 0.215 0.000 1.663 98 M HN -0.103 nan 8.290 nan 0.000 0.464 99 V N 4.548 124.373 119.914 -0.147 0.000 2.488 99 V HA 0.275 4.395 4.120 0.000 0.000 0.277 99 V C 0.314 176.453 176.094 0.075 0.000 1.046 99 V CA 0.048 62.307 62.300 -0.069 0.000 0.986 99 V CB 1.137 32.866 31.823 -0.156 0.000 0.989 99 V HN 0.979 nan 8.190 nan 0.000 0.475 100 T N 4.607 119.229 114.554 0.113 0.000 2.812 100 T HA 0.551 4.901 4.350 0.000 0.000 0.282 100 T C -0.495 174.286 174.700 0.135 0.000 0.990 100 T CA -0.472 61.723 62.100 0.159 0.000 0.960 100 T CB 1.672 70.649 68.868 0.181 0.000 0.948 100 T HN 0.301 nan 8.240 nan 0.000 0.438 101 V N 4.814 124.813 119.914 0.142 0.000 2.334 101 V HA 0.507 4.627 4.120 0.000 0.000 0.281 101 V C 0.359 176.513 176.094 0.101 0.000 1.016 101 V CA -0.981 61.383 62.300 0.106 0.000 0.832 101 V CB 0.800 32.681 31.823 0.096 0.000 0.999 101 V HN 0.852 nan 8.190 nan 0.000 0.439 102 R N 2.232 122.783 120.500 0.086 0.000 2.758 102 R HA 0.622 4.962 4.340 0.000 0.000 0.265 102 R C -0.697 175.636 176.300 0.055 0.000 1.016 102 R CA -0.730 55.419 56.100 0.082 0.000 1.040 102 R CB 0.829 31.200 30.300 0.118 0.000 1.152 102 R HN 0.500 nan 8.270 nan 0.000 0.503 103 D N 0.511 120.937 120.400 0.045 0.000 2.686 103 D HA -0.166 4.474 4.640 0.000 0.000 0.235 103 D C -0.443 175.863 176.300 0.010 0.000 1.160 103 D CA 1.008 55.020 54.000 0.019 0.000 0.645 103 D CB -1.067 39.738 40.800 0.009 0.000 1.039 103 D HN 0.494 nan 8.370 nan 0.000 0.423 104 I N 0.550 121.131 120.570 0.019 0.000 2.441 104 I HA -0.003 4.167 4.170 0.000 0.000 0.287 104 I C 1.269 177.390 176.117 0.007 0.000 1.049 104 I CA 0.003 61.312 61.300 0.016 0.000 1.381 104 I CB 0.867 38.883 38.000 0.027 0.000 1.409 104 I HN -0.183 nan 8.210 nan 0.000 0.523 105 T N 7.705 122.259 114.554 -0.000 0.000 2.867 105 T HA 0.233 4.583 4.350 0.000 0.000 0.297 105 T C -0.282 174.418 174.700 -0.001 0.000 0.989 105 T CA 0.141 62.238 62.100 -0.005 0.000 1.159 105 T CB 0.176 69.038 68.868 -0.010 0.000 0.928 105 T HN 0.328 nan 8.240 nan 0.000 0.538 106 L N 4.825 126.047 121.223 -0.002 0.000 2.406 106 L HA 0.503 4.843 4.340 0.000 0.000 0.270 106 L C -0.209 176.653 176.870 -0.013 0.000 0.982 106 L CA -0.518 54.321 54.840 -0.002 0.000 0.843 106 L CB 1.414 43.477 42.059 0.007 0.000 1.225 106 L HN 0.700 nan 8.230 nan 0.000 0.412 107 T N 0.659 115.199 114.554 -0.024 0.000 2.788 107 T HA 0.636 4.986 4.350 0.000 0.000 0.296 107 T C -0.275 174.393 174.700 -0.054 0.000 1.009 107 T CA -0.544 61.534 62.100 -0.037 0.000 0.949 107 T CB 1.550 70.392 68.868 -0.044 0.000 0.946 107 T HN 0.477 nan 8.240 nan 0.000 0.453 108 S N 1.946 117.608 115.700 -0.063 0.000 2.811 108 S HA 0.873 5.343 4.470 0.000 0.000 0.311 108 S C -0.976 173.567 174.600 -0.095 0.000 1.152 108 S CA -0.601 57.553 58.200 -0.077 0.000 0.864 108 S CB 1.784 64.939 63.200 -0.074 0.000 1.226 108 S HN 0.841 nan 8.310 nan 0.000 0.541 109 T N 1.270 115.766 114.554 -0.096 0.000 2.912 109 T HA 0.415 4.765 4.350 0.000 0.000 0.299 109 T C -0.480 174.160 174.700 -0.101 0.000 1.052 109 T CA -0.568 61.470 62.100 -0.103 0.000 0.996 109 T CB 0.561 69.352 68.868 -0.127 0.000 1.070 109 T HN 0.953 nan 8.240 nan 0.000 0.465 110 C N 2.629 121.897 119.300 -0.053 0.000 2.482 110 C HA 0.423 4.883 4.460 0.000 0.000 0.378 110 C C 1.794 176.814 174.990 0.050 0.000 1.284 110 C CA -0.624 58.405 59.018 0.018 0.000 1.826 110 C CB -0.794 27.016 27.740 0.118 0.000 2.473 110 C HN 1.095 nan 8.230 nan 0.000 0.562 111 E N 2.755 122.967 120.200 0.020 0.000 2.401 111 E HA -0.160 4.190 4.350 0.000 0.000 0.199 111 E C 1.635 178.324 176.600 0.148 0.000 1.023 111 E CA 1.425 57.853 56.400 0.048 0.000 0.859 111 E CB -0.091 29.606 29.700 -0.006 0.000 0.780 111 E HN 0.888 nan 8.360 nan 0.000 0.523 112 S N -0.193 115.584 115.700 0.128 0.000 2.470 112 S HA -0.067 4.403 4.470 0.000 0.000 0.225 112 S C 1.470 175.972 174.600 -0.163 0.000 1.006 112 S CA 0.578 58.793 58.200 0.025 0.000 0.934 112 S CB -0.216 63.050 63.200 0.110 0.000 0.778 112 S HN 0.425 nan 8.310 nan 0.000 0.517 113 H N -1.679 117.513 119.070 0.203 0.000 3.680 113 H HA 0.280 4.836 4.556 0.000 0.000 0.260 113 H C -0.607 174.925 175.328 0.340 0.000 1.183 113 H CA -0.082 56.092 56.048 0.210 0.000 1.159 113 H CB 0.537 30.388 29.762 0.150 0.000 1.567 113 H HN 0.298 nan 8.280 nan 0.000 0.648 114 F N 1.002 121.033 119.950 0.135 0.000 3.080 114 F HA -0.211 4.316 4.527 0.000 0.000 0.292 114 F C -0.276 175.581 175.800 0.095 0.000 0.891 114 F CA 0.145 58.206 58.000 0.102 0.000 1.086 114 F CB -1.800 37.254 39.000 0.090 0.000 1.095 114 F HN -0.145 nan 8.300 nan 0.000 0.633 115 V N -0.337 119.697 119.914 0.201 0.000 2.815 115 V HA 0.436 4.556 4.120 0.000 0.000 0.314 115 V C 0.788 176.925 176.094 0.071 0.000 1.064 115 V CA -0.852 61.530 62.300 0.136 0.000 0.952 115 V CB 2.176 34.098 31.823 0.165 0.000 1.020 115 V HN 0.144 nan 8.190 nan 0.000 0.439 116 T N 4.922 119.510 114.554 0.057 0.000 2.933 116 T HA 0.203 4.553 4.350 0.000 0.000 0.306 116 T C -0.131 174.645 174.700 0.127 0.000 1.045 116 T CA 0.810 62.944 62.100 0.058 0.000 1.143 116 T CB -0.183 68.692 68.868 0.012 0.000 1.003 116 T HN 0.356 nan 8.240 nan 0.000 0.540 117 I N 3.221 123.788 120.570 -0.005 0.000 2.382 117 I HA 0.231 4.401 4.170 0.000 0.000 0.285 117 I C -0.402 175.697 176.117 -0.030 0.000 1.007 117 I CA -0.682 60.539 61.300 -0.131 0.000 1.142 117 I CB 1.533 39.343 38.000 -0.318 0.000 1.289 117 I HN 0.523 nan 8.210 nan 0.000 0.453 118 D N 5.657 126.075 120.400 0.030 0.000 2.414 118 D HA 0.670 5.310 4.640 0.000 0.000 0.232 118 D C -0.262 176.045 176.300 0.011 0.000 1.070 118 D CA -0.044 53.989 54.000 0.056 0.000 0.839 118 D CB 1.547 42.453 40.800 0.176 0.000 1.079 118 D HN 0.670 nan 8.370 nan 0.000 0.521 119 G N 2.042 110.844 108.800 0.004 0.000 2.687 119 G HA2 0.580 4.540 3.960 0.000 0.000 0.291 119 G HA3 0.580 4.540 3.960 0.000 0.000 0.291 119 G C -1.313 173.587 174.900 0.001 0.000 1.420 119 G CA -0.790 44.313 45.100 0.004 0.000 0.796 119 G HN 0.280 nan 8.290 nan 0.000 0.485 120 K N -0.620 119.780 120.400 0.001 0.000 2.316 120 K HA 0.783 5.103 4.320 0.000 0.000 0.251 120 K C -0.438 176.168 176.600 0.009 0.000 0.934 120 K CA -0.250 56.037 56.287 -0.001 0.000 0.802 120 K CB 2.193 34.685 32.500 -0.012 0.000 1.171 120 K HN 0.822 nan 8.250 nan 0.000 0.426 121 A N 1.520 124.350 122.820 0.018 0.000 2.350 121 A HA 0.716 5.036 4.320 0.000 0.000 0.324 121 A C -0.944 176.666 177.584 0.044 0.000 1.118 121 A CA -0.589 51.467 52.037 0.031 0.000 0.783 121 A CB 1.241 20.264 19.000 0.037 0.000 1.236 121 A HN 0.559 nan 8.150 nan 0.000 0.457 122 T N 1.668 116.259 114.554 0.063 0.000 2.809 122 T HA 0.542 4.892 4.350 0.000 0.000 0.284 122 T C -0.806 173.999 174.700 0.174 0.000 0.992 122 T CA -0.260 61.899 62.100 0.098 0.000 0.957 122 T CB 1.103 69.998 68.868 0.045 0.000 0.942 122 T HN 0.468 nan 8.240 nan 0.000 0.439 123 V N 2.631 122.634 119.914 0.148 0.000 2.604 123 V HA 0.911 5.031 4.120 0.000 0.000 0.305 123 V C -0.254 175.920 176.094 0.133 0.000 1.043 123 V CA -0.663 61.700 62.300 0.106 0.000 0.888 123 V CB 1.663 33.517 31.823 0.052 0.000 0.995 123 V HN 1.079 nan 8.190 nan 0.000 0.429 124 A N 4.602 127.424 122.820 0.004 0.000 2.475 124 A HA 1.012 5.333 4.320 0.000 0.000 0.301 124 A C -1.518 176.075 177.584 0.014 0.000 1.059 124 A CA -0.545 51.512 52.037 0.033 0.000 0.710 124 A CB 1.981 21.004 19.000 0.038 0.000 1.288 124 A HN 1.459 nan 8.150 nan 0.000 0.408 125 Y N -0.891 119.436 120.300 0.043 0.000 2.656 125 Y HA 0.760 5.310 4.550 0.000 0.000 0.334 125 Y C -1.692 174.332 175.900 0.207 0.000 1.179 125 Y CA -1.674 56.519 58.100 0.156 0.000 1.050 125 Y CB 0.803 39.303 38.460 0.066 0.000 1.308 125 Y HN 0.533 nan 8.280 nan 0.000 0.456 126 I N 3.613 124.228 120.570 0.074 0.000 2.330 126 I HA 0.388 4.558 4.170 0.000 0.000 0.289 126 I C -2.522 173.556 176.117 -0.066 0.000 1.001 126 I CA -2.217 59.013 61.300 -0.116 0.000 1.193 126 I CB 1.763 39.732 38.000 -0.052 0.000 1.345 126 I HN 0.386 nan 8.210 nan 0.000 0.461 127 P HA 0.045 nan 4.420 nan 0.000 0.265 127 P C 0.086 177.428 177.300 0.070 0.000 1.222 127 P CA 0.072 63.201 63.100 0.049 0.000 0.767 127 P CB 0.820 32.505 31.700 -0.025 0.000 0.801 128 K N 3.255 123.727 120.400 0.120 0.000 2.049 128 K HA -0.036 4.284 4.320 0.000 0.000 0.214 128 K C 0.668 177.303 176.600 0.058 0.000 1.026 128 K CA 0.941 57.270 56.287 0.070 0.000 0.954 128 K CB -0.079 32.464 32.500 0.071 0.000 0.838 128 K HN 0.236 nan 8.250 nan 0.000 0.450 129 D N -0.045 120.393 120.400 0.063 0.000 2.380 129 D HA 0.031 4.671 4.640 0.000 0.000 0.212 129 D C 0.028 176.363 176.300 0.060 0.000 1.021 129 D CA 0.346 54.376 54.000 0.049 0.000 0.884 129 D CB 0.758 41.580 40.800 0.037 0.000 1.001 129 D HN 0.254 nan 8.370 nan 0.000 0.506 130 S N -0.103 115.647 115.700 0.083 0.000 2.526 130 S HA 0.579 5.049 4.470 0.000 0.000 0.293 130 S C -0.525 174.161 174.600 0.143 0.000 1.092 130 S CA -0.825 57.427 58.200 0.087 0.000 0.980 130 S CB 2.737 65.973 63.200 0.060 0.000 1.048 130 S HN -0.182 nan 8.310 nan 0.000 0.483 131 V N 3.646 123.639 119.914 0.132 0.000 2.333 131 V HA 0.379 4.499 4.120 0.000 0.000 0.274 131 V C 0.263 176.432 176.094 0.126 0.000 1.028 131 V CA -0.689 61.724 62.300 0.189 0.000 0.851 131 V CB 0.862 32.771 31.823 0.143 0.000 1.000 131 V HN 0.957 nan 8.190 nan 0.000 0.456 132 I N 3.671 124.301 120.570 0.100 0.000 2.882 132 I HA 0.479 4.649 4.170 0.000 0.000 0.286 132 I C 1.126 177.269 176.117 0.044 0.000 1.139 132 I CA 0.167 61.476 61.300 0.015 0.000 1.379 132 I CB 1.010 38.946 38.000 -0.108 0.000 1.410 132 I HN 0.690 nan 8.210 nan 0.000 0.594 133 G N 5.435 114.248 108.800 0.021 0.000 2.403 133 G HA2 0.279 4.239 3.960 0.000 0.000 0.259 133 G HA3 0.279 4.239 3.960 0.000 0.000 0.259 133 G C 0.683 175.597 174.900 0.024 0.000 1.244 133 G CA -0.498 44.618 45.100 0.027 0.000 0.849 133 G HN 0.777 nan 8.290 nan 0.000 0.532 134 L N 2.216 123.464 121.223 0.041 0.000 1.956 134 L HA -0.242 4.098 4.340 0.000 0.000 0.216 134 L C 3.323 180.204 176.870 0.019 0.000 1.073 134 L CA 2.147 57.013 54.840 0.043 0.000 0.762 134 L CB -0.737 41.352 42.059 0.050 0.000 0.889 134 L HN 0.726 nan 8.230 nan 0.000 0.433 135 S N -0.410 115.296 115.700 0.010 0.000 2.392 135 S HA -0.250 4.220 4.470 0.000 0.000 0.232 135 S C 1.947 176.535 174.600 -0.019 0.000 1.041 135 S CA 1.244 59.442 58.200 -0.003 0.000 1.026 135 S CB -0.450 62.746 63.200 -0.007 0.000 0.845 135 S HN 0.298 nan 8.310 nan 0.000 0.465 136 K N 1.558 121.942 120.400 -0.027 0.000 2.044 136 K HA -0.021 4.299 4.320 0.000 0.000 0.210 136 K C 2.130 178.696 176.600 -0.056 0.000 1.049 136 K CA 1.621 57.875 56.287 -0.054 0.000 0.927 136 K CB -0.947 31.524 32.500 -0.048 0.000 0.713 136 K HN 0.531 nan 8.250 nan 0.000 0.443 137 I N 1.820 122.368 120.570 -0.036 0.000 2.163 137 I HA -0.340 3.830 4.170 0.000 0.000 0.243 137 I C 2.156 178.270 176.117 -0.004 0.000 1.085 137 I CA 1.230 62.516 61.300 -0.024 0.000 1.347 137 I CB -0.467 37.529 38.000 -0.007 0.000 1.044 137 I HN 0.261 nan 8.210 nan 0.000 0.408 138 N N 0.910 119.609 118.700 -0.001 0.000 2.061 138 N HA -0.214 4.526 4.740 0.000 0.000 0.193 138 N C 1.953 177.459 175.510 -0.007 0.000 1.030 138 N CA 1.535 54.587 53.050 0.003 0.000 0.856 138 N CB -0.289 38.198 38.487 -0.001 0.000 1.023 138 N HN 0.443 nan 8.380 nan 0.000 0.424 139 R N 0.862 121.340 120.500 -0.037 0.000 2.070 139 R HA -0.024 4.316 4.340 0.000 0.000 0.233 139 R C 2.424 178.680 176.300 -0.074 0.000 1.137 139 R CA 0.944 57.002 56.100 -0.069 0.000 0.945 139 R CB -0.543 29.686 30.300 -0.118 0.000 0.845 139 R HN 0.243 nan 8.270 nan 0.000 0.430 140 I N 0.692 121.209 120.570 -0.088 0.000 2.248 140 I HA -0.283 3.887 4.170 0.000 0.000 0.248 140 I C 2.326 178.584 176.117 0.235 0.000 1.107 140 I CA 1.152 62.444 61.300 -0.014 0.000 1.373 140 I CB -0.208 37.814 38.000 0.037 0.000 1.055 140 I HN -0.002 nan 8.210 nan 0.000 0.418 141 V N -0.007 119.994 119.914 0.144 0.000 2.307 141 V HA -0.255 3.865 4.120 0.000 0.000 0.245 141 V C 2.412 178.592 176.094 0.143 0.000 1.045 141 V CA 1.618 64.014 62.300 0.160 0.000 1.024 141 V CB -0.547 31.322 31.823 0.078 0.000 0.651 141 V HN 0.431 nan 8.190 nan 0.000 0.449 142 Q N -1.158 118.683 119.800 0.068 0.000 2.291 142 Q HA -0.129 4.211 4.340 0.000 0.000 0.205 142 Q C 2.003 177.993 176.000 -0.017 0.000 0.970 142 Q CA 1.354 57.168 55.803 0.018 0.000 0.876 142 Q CB -0.411 28.321 28.738 -0.009 0.000 0.935 142 Q HN 0.708 nan 8.270 nan 0.000 0.455 143 F N 0.222 120.064 119.950 -0.179 0.000 2.102 143 F HA -0.196 4.331 4.527 0.000 0.000 0.298 143 F C 1.519 177.092 175.800 -0.379 0.000 1.105 143 F CA 1.279 59.060 58.000 -0.364 0.000 1.239 143 F CB -0.308 38.305 39.000 -0.644 0.000 0.991 143 F HN -0.057 nan 8.300 nan 0.000 0.474 144 F N 0.242 120.124 119.950 -0.114 0.000 2.661 144 F HA 0.149 4.676 4.527 0.000 0.000 0.298 144 F C 2.359 178.064 175.800 -0.159 0.000 1.137 144 F CA 0.656 58.553 58.000 -0.171 0.000 1.454 144 F CB -1.098 37.930 39.000 0.047 0.000 1.103 144 F HN 0.097 nan 8.300 nan 0.000 0.577 145 A N -0.873 121.952 122.820 0.009 0.000 1.929 145 A HA -0.062 4.258 4.320 0.000 0.000 0.216 145 A C 1.383 178.920 177.584 -0.077 0.000 1.176 145 A CA 0.667 52.694 52.037 -0.018 0.000 0.628 145 A CB -0.340 18.654 19.000 -0.009 0.000 0.816 145 A HN 0.112 nan 8.150 nan 0.000 0.444 146 Q N 1.230 120.943 119.800 -0.144 0.000 2.837 146 Q HA 0.391 4.731 4.340 0.000 0.000 0.235 146 Q C -0.714 175.232 176.000 -0.089 0.000 1.348 146 Q CA 0.477 56.207 55.803 -0.122 0.000 0.990 146 Q CB -0.295 28.348 28.738 -0.157 0.000 1.570 146 Q HN 0.549 nan 8.270 nan 0.000 0.575 147 R N 0.819 121.312 120.500 -0.011 0.000 2.687 147 R HA 0.331 4.671 4.340 0.000 0.000 0.265 147 R C -2.956 173.244 176.300 -0.167 0.000 1.048 147 R CA -1.949 54.094 56.100 -0.095 0.000 0.884 147 R CB 1.378 31.577 30.300 -0.169 0.000 1.258 147 R HN 0.063 nan 8.270 nan 0.000 0.469 148 P HA 0.038 nan 4.420 nan 0.000 0.269 148 P C -0.787 176.400 177.300 -0.188 0.000 1.252 148 P CA 0.147 62.996 63.100 -0.417 0.000 0.780 148 P CB 0.666 32.013 31.700 -0.589 0.000 0.829 149 Q N 1.593 121.330 119.800 -0.106 0.000 2.333 149 Q HA 0.594 4.934 4.340 0.000 0.000 0.266 149 Q C -0.709 175.294 176.000 0.004 0.000 1.053 149 Q CA -0.913 54.865 55.803 -0.042 0.000 0.890 149 Q CB 2.182 30.904 28.738 -0.027 0.000 1.337 149 Q HN 0.088 nan 8.270 nan 0.000 0.474 150 V N 1.626 121.558 119.914 0.030 0.000 2.482 150 V HA 0.112 4.232 4.120 0.000 0.000 0.295 150 V C 1.069 177.207 176.094 0.072 0.000 1.026 150 V CA -0.340 62.000 62.300 0.066 0.000 0.856 150 V CB 1.612 33.463 31.823 0.046 0.000 1.001 150 V HN 0.779 nan 8.190 nan 0.000 0.424 151 Q N 2.420 122.297 119.800 0.129 0.000 2.152 151 Q HA -0.250 4.090 4.340 0.000 0.000 0.206 151 Q C 1.550 177.588 176.000 0.064 0.000 0.985 151 Q CA 2.447 58.318 55.803 0.114 0.000 0.863 151 Q CB 0.343 29.203 28.738 0.204 0.000 0.904 151 Q HN 0.893 nan 8.270 nan 0.000 0.422 152 E N 0.038 120.269 120.200 0.052 0.000 2.023 152 E HA -0.206 4.144 4.350 0.000 0.000 0.196 152 E C 1.931 178.541 176.600 0.017 0.000 1.003 152 E CA 1.370 57.787 56.400 0.028 0.000 0.809 152 E CB -0.228 29.485 29.700 0.022 0.000 0.755 152 E HN 0.215 nan 8.360 nan 0.000 0.449 153 R N 0.422 120.934 120.500 0.020 0.000 2.096 153 R HA -0.140 4.200 4.340 0.000 0.000 0.235 153 R C 2.248 178.547 176.300 -0.003 0.000 1.127 153 R CA 0.981 57.087 56.100 0.009 0.000 0.968 153 R CB -0.302 30.009 30.300 0.018 0.000 0.861 153 R HN 0.205 nan 8.270 nan 0.000 0.440 154 L N 0.955 122.185 121.223 0.012 0.000 2.046 154 L HA -0.130 4.210 4.340 0.000 0.000 0.208 154 L C 1.841 178.695 176.870 -0.027 0.000 1.077 154 L CA 2.117 56.962 54.840 0.010 0.000 0.747 154 L CB -0.839 41.240 42.059 0.033 0.000 0.896 154 L HN 0.123 nan 8.230 nan 0.000 0.432 155 T N -0.629 113.917 114.554 -0.013 0.000 2.746 155 T HA -0.169 4.181 4.350 0.000 0.000 0.267 155 T C 1.827 176.491 174.700 -0.059 0.000 1.039 155 T CA 1.434 63.521 62.100 -0.022 0.000 1.142 155 T CB -0.209 68.661 68.868 0.004 0.000 0.866 155 T HN 0.411 nan 8.240 nan 0.000 0.444 156 Q N 1.246 121.012 119.800 -0.057 0.000 2.084 156 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 156 Q C 2.470 178.389 176.000 -0.135 0.000 0.978 156 Q CA 1.382 57.142 55.803 -0.071 0.000 0.844 156 Q CB -0.384 28.327 28.738 -0.044 0.000 0.898 156 Q HN 0.681 nan 8.270 nan 0.000 0.426 157 Q N -0.061 119.620 119.800 -0.197 0.000 2.124 157 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 157 Q C 2.098 177.706 176.000 -0.653 0.000 0.977 157 Q CA 0.818 56.371 55.803 -0.417 0.000 0.850 157 Q CB -0.042 28.420 28.738 -0.459 0.000 0.901 157 Q HN 0.314 nan 8.270 nan 0.000 0.429 158 I N 0.592 120.890 120.570 -0.454 0.000 2.286 158 I HA -0.213 3.957 4.170 0.000 0.000 0.248 158 I C 2.299 178.307 176.117 -0.181 0.000 1.115 158 I CA 0.872 61.995 61.300 -0.296 0.000 1.392 158 I CB -1.040 36.901 38.000 -0.097 0.000 1.065 158 I HN 0.252 nan 8.210 nan 0.000 0.418 159 L N 1.219 122.351 121.223 -0.151 0.000 1.976 159 L HA -0.178 4.162 4.340 0.000 0.000 0.209 159 L C 2.435 179.254 176.870 -0.085 0.000 1.071 159 L CA 1.908 56.685 54.840 -0.105 0.000 0.746 159 L CB -0.622 41.385 42.059 -0.087 0.000 0.890 159 L HN -0.001 nan 8.230 nan 0.000 0.432 160 I N 0.420 120.934 120.570 -0.095 0.000 2.127 160 I HA -0.294 3.876 4.170 0.000 0.000 0.241 160 I C 2.791 178.890 176.117 -0.031 0.000 1.075 160 I CA 1.584 62.849 61.300 -0.057 0.000 1.334 160 I CB -2.278 35.686 38.000 -0.059 0.000 1.040 160 I HN 0.389 nan 8.210 nan 0.000 0.405 161 A N 1.178 123.963 122.820 -0.058 0.000 1.869 161 A HA -0.226 4.094 4.320 0.000 0.000 0.218 161 A C 2.468 180.104 177.584 0.086 0.000 1.203 161 A CA 1.988 54.075 52.037 0.084 0.000 0.638 161 A CB -1.134 17.932 19.000 0.111 0.000 0.831 161 A HN 0.438 nan 8.150 nan 0.000 0.450 162 L N -1.193 120.040 121.223 0.018 0.000 2.046 162 L HA -0.258 4.082 4.340 0.000 0.000 0.208 162 L C 2.967 179.821 176.870 -0.027 0.000 1.077 162 L CA 1.654 56.483 54.840 -0.019 0.000 0.747 162 L CB -0.599 41.420 42.059 -0.065 0.000 0.896 162 L HN 0.523 nan 8.230 nan 0.000 0.432 163 Q N -0.584 119.208 119.800 -0.014 0.000 2.002 163 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 163 Q C 2.182 178.189 176.000 0.011 0.000 0.988 163 Q CA 2.391 58.196 55.803 0.004 0.000 0.843 163 Q CB -0.305 28.436 28.738 0.004 0.000 0.908 163 Q HN 0.475 nan 8.270 nan 0.000 0.420 164 T N 1.427 115.990 114.554 0.015 0.000 2.759 164 T HA -0.121 4.229 4.350 0.000 0.000 0.269 164 T C 1.837 176.551 174.700 0.024 0.000 1.042 164 T CA 0.949 63.061 62.100 0.019 0.000 1.140 164 T CB -0.171 68.712 68.868 0.024 0.000 0.864 164 T HN 0.172 nan 8.240 nan 0.000 0.455 165 L N 0.130 121.375 121.223 0.037 0.000 2.109 165 L HA 0.090 4.430 4.340 0.000 0.000 0.207 165 L C 2.159 179.032 176.870 0.005 0.000 1.086 165 L CA 1.038 55.901 54.840 0.039 0.000 0.760 165 L CB -0.397 41.707 42.059 0.076 0.000 0.910 165 L HN 0.260 nan 8.230 nan 0.000 0.437 166 L N -0.425 120.785 121.223 -0.021 0.000 2.558 166 L HA 0.186 4.526 4.340 0.000 0.000 0.225 166 L C 1.144 178.028 176.870 0.024 0.000 1.128 166 L CA 0.240 55.064 54.840 -0.027 0.000 0.868 166 L CB -0.466 41.532 42.059 -0.103 0.000 1.006 166 L HN 0.418 nan 8.230 nan 0.000 0.454 167 G N 1.520 110.333 108.800 0.022 0.000 2.350 167 G HA2 -0.238 3.722 3.960 0.000 0.000 0.298 167 G HA3 -0.238 3.722 3.960 0.000 0.000 0.298 167 G C -0.030 174.896 174.900 0.043 0.000 1.037 167 G CA 0.580 45.697 45.100 0.029 0.000 1.074 167 G HN 0.327 nan 8.290 nan 0.000 0.511 168 T N -0.747 113.838 114.554 0.050 0.000 3.047 168 T HA 0.355 4.705 4.350 0.000 0.000 0.340 168 T C 0.537 175.279 174.700 0.069 0.000 1.421 168 T CA -0.710 61.431 62.100 0.069 0.000 1.090 168 T CB 1.244 70.181 68.868 0.115 0.000 1.292 168 T HN 0.068 nan 8.240 nan 0.000 0.480 169 N N 1.243 119.981 118.700 0.063 0.000 2.336 169 N HA 0.004 4.744 4.740 0.000 0.000 0.189 169 N C -0.130 175.448 175.510 0.113 0.000 1.113 169 N CA 0.109 53.197 53.050 0.064 0.000 0.858 169 N CB 0.183 38.694 38.487 0.040 0.000 0.970 169 N HN 0.398 nan 8.380 nan 0.000 0.471 170 N N 1.393 120.182 118.700 0.149 0.000 2.895 170 N HA 0.125 4.865 4.740 0.000 0.000 0.277 170 N C -0.817 174.977 175.510 0.473 0.000 1.185 170 N CA 0.213 53.425 53.050 0.269 0.000 1.106 170 N CB 0.706 39.269 38.487 0.125 0.000 1.422 170 N HN -0.120 nan 8.380 nan 0.000 0.521 171 V N 0.175 120.277 119.914 0.313 0.000 2.808 171 V HA 0.768 4.888 4.120 0.000 0.000 0.308 171 V C -0.633 175.183 176.094 -0.463 0.000 1.099 171 V CA -1.081 61.198 62.300 -0.034 0.000 0.920 171 V CB 2.071 33.884 31.823 -0.017 0.000 1.014 171 V HN 0.435 nan 8.190 nan 0.000 0.425 172 A N 3.837 126.053 122.820 -1.006 0.000 2.356 172 A HA 0.932 5.252 4.320 0.000 0.000 0.310 172 A C -1.269 175.933 177.584 -0.635 0.000 1.075 172 A CA -0.561 50.762 52.037 -1.191 0.000 0.746 172 A CB 1.862 19.255 19.000 -2.678 0.000 1.221 172 A HN 0.731 nan 8.150 nan 0.000 0.443 173 V N 1.252 121.015 119.914 -0.253 0.000 2.656 173 V HA 0.790 4.910 4.120 0.000 0.000 0.307 173 V C 0.010 176.188 176.094 0.140 0.000 1.051 173 V CA -0.441 61.854 62.300 -0.007 0.000 0.893 173 V CB 1.896 33.694 31.823 -0.042 0.000 0.999 173 V HN 0.944 nan 8.190 nan 0.000 0.426 174 S N 4.805 120.617 115.700 0.186 0.000 2.575 174 S HA 0.791 5.261 4.470 0.000 0.000 0.278 174 S C -1.217 173.419 174.600 0.060 0.000 1.139 174 S CA -0.438 57.837 58.200 0.125 0.000 0.954 174 S CB 0.971 64.227 63.200 0.094 0.000 1.054 174 S HN 0.558 nan 8.310 nan 0.000 0.483 175 I N 3.470 124.063 120.570 0.039 0.000 2.466 175 I HA 0.423 4.593 4.170 0.000 0.000 0.289 175 I C -0.802 175.328 176.117 0.022 0.000 1.026 175 I CA -0.604 60.715 61.300 0.031 0.000 1.078 175 I CB 2.004 40.028 38.000 0.040 0.000 1.249 175 I HN 0.549 nan 8.210 nan 0.000 0.429 176 D N 6.086 126.494 120.400 0.013 0.000 2.425 176 D HA 0.676 5.316 4.640 0.000 0.000 0.240 176 D C -1.208 175.105 176.300 0.022 0.000 1.080 176 D CA -0.067 53.937 54.000 0.006 0.000 0.836 176 D CB 2.085 42.877 40.800 -0.014 0.000 1.125 176 D HN 0.667 nan 8.370 nan 0.000 0.525 177 A N 3.010 125.859 122.820 0.049 0.000 2.515 177 A HA 0.534 4.854 4.320 0.000 0.000 0.298 177 A C -1.133 176.518 177.584 0.111 0.000 1.059 177 A CA -0.613 51.466 52.037 0.070 0.000 0.698 177 A CB 1.681 20.730 19.000 0.082 0.000 1.289 177 A HN 0.301 nan 8.150 nan 0.000 0.404 178 V N 3.064 122.994 119.914 0.026 0.000 2.407 178 V HA 0.301 4.421 4.120 0.000 0.000 0.278 178 V C -0.226 175.824 176.094 -0.074 0.000 1.037 178 V CA -0.271 61.989 62.300 -0.067 0.000 0.900 178 V CB 0.907 32.578 31.823 -0.254 0.000 0.983 178 V HN 0.852 nan 8.190 nan 0.000 0.459 179 H N 4.995 123.932 119.070 -0.222 0.000 2.556 179 H HA 0.215 4.771 4.556 0.000 0.000 0.310 179 H C -0.302 174.903 175.328 -0.205 0.000 1.057 179 H CA -0.278 55.688 56.048 -0.137 0.000 1.264 179 H CB 1.200 30.926 29.762 -0.059 0.000 1.404 179 H HN 0.669 nan 8.280 nan 0.000 0.462 180 Y N 0.967 121.300 120.300 0.055 0.000 2.616 180 Y HA -0.137 4.413 4.550 0.000 0.000 0.296 180 Y C 2.432 178.332 175.900 -0.000 0.000 1.154 180 Y CA 0.316 58.429 58.100 0.023 0.000 1.325 180 Y CB -0.013 38.449 38.460 0.005 0.000 1.007 180 Y HN 0.668 nan 8.280 nan 0.000 0.542 181 C N -3.292 116.067 119.300 0.098 0.000 2.576 181 C HA 0.222 4.682 4.460 0.000 0.000 0.267 181 C C 1.700 176.643 174.990 -0.078 0.000 1.364 181 C CA -0.197 58.787 59.018 -0.056 0.000 1.723 181 C CB -1.415 26.282 27.740 -0.072 0.000 1.778 181 C HN 0.263 nan 8.230 nan 0.000 0.572 182 V N 0.359 120.266 119.914 -0.012 0.000 3.090 182 V HA 0.090 4.210 4.120 0.000 0.000 0.237 182 V C 2.636 178.709 176.094 -0.036 0.000 1.209 182 V CA 1.245 63.524 62.300 -0.036 0.000 1.209 182 V CB -0.383 31.412 31.823 -0.048 0.000 0.971 182 V HN 0.461 nan 8.190 nan 0.000 0.477 183 K N 1.158 121.531 120.400 -0.044 0.000 2.044 183 K HA 0.076 4.396 4.320 0.000 0.000 0.204 183 K C 1.861 178.498 176.600 0.062 0.000 1.045 183 K CA 1.335 57.603 56.287 -0.031 0.000 0.951 183 K CB -0.155 32.249 32.500 -0.159 0.000 0.738 183 K HN 0.365 nan 8.250 nan 0.000 0.443 184 A N 1.420 124.329 122.820 0.150 0.000 2.251 184 A HA 0.047 4.367 4.320 0.000 0.000 0.209 184 A C 0.549 178.173 177.584 0.067 0.000 1.187 184 A CA -0.054 52.071 52.037 0.147 0.000 0.823 184 A CB -0.097 19.030 19.000 0.211 0.000 0.846 184 A HN 0.357 nan 8.150 nan 0.000 0.486 185 R N -2.742 117.776 120.500 0.030 0.000 2.709 185 R HA 0.455 4.795 4.340 0.000 0.000 0.270 185 R C 0.363 176.647 176.300 -0.027 0.000 1.038 185 R CA 0.406 56.506 56.100 -0.000 0.000 0.872 185 R CB -0.198 30.097 30.300 -0.008 0.000 1.259 185 R HN 1.246 nan 8.270 nan 0.000 0.473 186 G N 2.298 111.087 108.800 -0.017 0.000 2.588 186 G HA2 -0.351 3.609 3.960 0.000 0.000 0.273 186 G HA3 -0.351 3.609 3.960 0.000 0.000 0.273 186 G C 0.618 175.514 174.900 -0.007 0.000 1.211 186 G CA 0.371 45.462 45.100 -0.016 0.000 0.958 186 G HN 0.669 nan 8.290 nan 0.000 0.543 187 I N 2.484 123.046 120.570 -0.012 0.000 2.614 187 I HA 0.162 4.332 4.170 0.000 0.000 0.258 187 I C 1.703 177.815 176.117 -0.008 0.000 1.189 187 I CA 1.746 63.041 61.300 -0.009 0.000 1.462 187 I CB -0.440 37.551 38.000 -0.013 0.000 1.092 187 I HN 0.547 nan 8.210 nan 0.000 0.442 188 R N 1.332 121.827 120.500 -0.008 0.000 3.336 188 R HA -0.204 4.136 4.340 0.000 0.000 0.260 188 R C -0.254 176.043 176.300 -0.005 0.000 1.032 188 R CA 0.692 56.792 56.100 0.000 0.000 0.693 188 R CB -2.223 28.082 30.300 0.009 0.000 1.134 188 R HN 0.439 nan 8.270 nan 0.000 0.433 189 D N 0.064 120.453 120.400 -0.018 0.000 2.338 189 D HA 0.207 4.847 4.640 0.000 0.000 0.255 189 D C 1.003 177.286 176.300 -0.029 0.000 1.237 189 D CA 0.661 54.646 54.000 -0.024 0.000 0.883 189 D CB 0.958 41.736 40.800 -0.035 0.000 1.087 189 D HN 0.405 nan 8.370 nan 0.000 0.485 190 A N 2.939 125.750 122.820 -0.015 0.000 2.167 190 A HA -0.067 4.253 4.320 0.000 0.000 0.214 190 A C 1.761 179.331 177.584 -0.023 0.000 1.151 190 A CA 1.335 53.366 52.037 -0.011 0.000 0.735 190 A CB -0.011 18.993 19.000 0.008 0.000 0.802 190 A HN 0.629 nan 8.150 nan 0.000 0.467 191 T N -3.076 111.461 114.554 -0.028 0.000 2.969 191 T HA 0.173 4.523 4.350 0.000 0.000 0.250 191 T C 1.155 175.832 174.700 -0.039 0.000 1.021 191 T CA 0.583 62.666 62.100 -0.028 0.000 1.003 191 T CB -0.668 68.189 68.868 -0.018 0.000 1.040 191 T HN 0.523 nan 8.240 nan 0.000 0.492 192 S N 1.464 117.135 115.700 -0.048 0.000 2.576 192 S HA 0.600 5.070 4.470 0.000 0.000 0.272 192 S C -0.105 174.455 174.600 -0.066 0.000 1.352 192 S CA -0.198 57.968 58.200 -0.055 0.000 1.021 192 S CB 0.549 63.712 63.200 -0.061 0.000 0.887 192 S HN 1.155 nan 8.310 nan 0.000 0.542 193 A N 1.987 124.770 122.820 -0.062 0.000 2.491 193 A HA 0.587 4.907 4.320 0.000 0.000 0.293 193 A C -0.229 177.320 177.584 -0.059 0.000 1.047 193 A CA -0.773 51.231 52.037 -0.055 0.000 0.735 193 A CB 1.186 20.163 19.000 -0.038 0.000 1.281 193 A HN 0.805 nan 8.150 nan 0.000 0.398 194 T N 2.472 116.984 114.554 -0.071 0.000 2.856 194 T HA 0.609 4.959 4.350 0.000 0.000 0.292 194 T C 0.109 174.793 174.700 -0.028 0.000 0.980 194 T CA 0.259 62.311 62.100 -0.079 0.000 1.091 194 T CB 0.836 69.602 68.868 -0.170 0.000 0.936 194 T HN 0.647 nan 8.240 nan 0.000 0.503 195 T N 2.946 117.483 114.554 -0.028 0.000 2.824 195 T HA 0.678 5.028 4.350 0.000 0.000 0.282 195 T C -0.063 174.634 174.700 -0.004 0.000 0.993 195 T CA -0.928 61.164 62.100 -0.014 0.000 0.967 195 T CB 1.448 70.300 68.868 -0.027 0.000 0.960 195 T HN 0.727 nan 8.240 nan 0.000 0.441 196 T N -0.612 113.950 114.554 0.013 0.000 2.900 196 T HA 0.843 5.193 4.350 0.000 0.000 0.295 196 T C -0.453 174.270 174.700 0.038 0.000 1.044 196 T CA -0.944 61.169 62.100 0.022 0.000 0.995 196 T CB 1.879 70.764 68.868 0.028 0.000 1.072 196 T HN 0.714 nan 8.240 nan 0.000 0.473 197 T N -1.248 113.336 114.554 0.049 0.000 2.903 197 T HA 0.761 5.111 4.350 0.000 0.000 0.299 197 T C -0.919 173.818 174.700 0.061 0.000 1.093 197 T CA -0.835 61.316 62.100 0.086 0.000 1.002 197 T CB 1.816 70.767 68.868 0.138 0.000 1.127 197 T HN 0.632 nan 8.240 nan 0.000 0.488 198 S N 1.722 117.449 115.700 0.045 0.000 2.733 198 S HA 0.552 5.022 4.470 0.000 0.000 0.294 198 S C -0.819 173.757 174.600 -0.041 0.000 1.149 198 S CA -0.806 57.395 58.200 0.003 0.000 1.034 198 S CB 0.518 63.706 63.200 -0.021 0.000 1.015 198 S HN 0.691 nan 8.310 nan 0.000 0.486 199 L N 2.720 123.939 121.223 -0.007 0.000 2.313 199 L HA 0.808 5.148 4.340 0.000 0.000 0.283 199 L C 0.658 177.552 176.870 0.040 0.000 1.013 199 L CA -0.675 54.162 54.840 -0.005 0.000 0.816 199 L CB 1.599 43.710 42.059 0.087 0.000 1.236 199 L HN 0.718 nan 8.230 nan 0.000 0.419 200 G N 0.641 109.482 108.800 0.068 0.000 2.489 200 G HA2 0.603 4.563 3.960 0.000 0.000 0.327 200 G HA3 0.603 4.563 3.960 0.000 0.000 0.327 200 G C 0.299 175.293 174.900 0.158 0.000 1.189 200 G CA -0.010 45.145 45.100 0.091 0.000 0.962 200 G HN 0.889 nan 8.290 nan 0.000 0.486 201 G N -0.179 108.670 108.800 0.082 0.000 2.652 201 G HA2 -0.326 3.634 3.960 0.000 0.000 0.318 201 G HA3 -0.326 3.634 3.960 0.000 0.000 0.318 201 G C 1.403 176.299 174.900 -0.007 0.000 1.295 201 G CA 0.712 45.836 45.100 0.039 0.000 0.999 201 G HN 1.098 nan 8.290 nan 0.000 0.548 202 L N -0.185 120.971 121.223 -0.113 0.000 2.349 202 L HA 0.001 4.341 4.340 0.000 0.000 0.220 202 L C 2.735 179.443 176.870 -0.270 0.000 1.130 202 L CA 1.186 55.889 54.840 -0.228 0.000 0.791 202 L CB -0.442 41.406 42.059 -0.352 0.000 0.918 202 L HN 0.383 nan 8.230 nan 0.000 0.444 203 F N -0.172 119.746 119.950 -0.053 0.000 2.661 203 F HA -0.086 4.441 4.527 0.000 0.000 0.298 203 F C 2.428 178.214 175.800 -0.024 0.000 1.137 203 F CA 0.983 58.947 58.000 -0.060 0.000 1.454 203 F CB -0.204 38.699 39.000 -0.163 0.000 1.103 203 F HN -0.012 nan 8.300 nan 0.000 0.577 204 K N -0.245 120.219 120.400 0.107 0.000 2.273 204 K HA -0.021 4.299 4.320 0.000 0.000 0.206 204 K C 2.304 178.916 176.600 0.020 0.000 1.072 204 K CA 0.958 57.287 56.287 0.070 0.000 0.953 204 K CB -0.016 32.519 32.500 0.058 0.000 1.043 204 K HN 0.149 nan 8.250 nan 0.000 0.477 205 S N 0.010 115.707 115.700 -0.006 0.000 2.377 205 S HA -0.042 4.428 4.470 0.000 0.000 0.223 205 S C 1.286 175.857 174.600 -0.048 0.000 1.030 205 S CA 0.555 58.740 58.200 -0.025 0.000 0.970 205 S CB -0.173 63.011 63.200 -0.028 0.000 0.830 205 S HN 0.134 nan 8.310 nan 0.000 0.473 206 S N 1.399 117.055 115.700 -0.073 0.000 3.072 206 S HA 0.269 4.739 4.470 0.000 0.000 0.306 206 S C 0.930 175.469 174.600 -0.102 0.000 1.207 206 S CA -0.579 57.565 58.200 -0.094 0.000 1.008 206 S CB 0.277 63.401 63.200 -0.128 0.000 1.390 206 S HN 0.346 nan 8.310 nan 0.000 0.523 207 Q N 4.011 123.742 119.800 -0.115 0.000 2.197 207 Q HA -0.187 4.153 4.340 0.000 0.000 0.211 207 Q C 1.469 177.335 176.000 -0.224 0.000 0.993 207 Q CA 2.453 58.134 55.803 -0.204 0.000 0.883 207 Q CB -0.257 28.361 28.738 -0.201 0.000 0.916 207 Q HN 0.789 nan 8.270 nan 0.000 0.418 208 N N -1.296 117.328 118.700 -0.126 0.000 2.025 208 N HA -0.130 4.610 4.740 0.000 0.000 0.194 208 N C 1.645 177.136 175.510 -0.032 0.000 1.044 208 N CA 2.016 55.023 53.050 -0.071 0.000 0.851 208 N CB -0.835 37.619 38.487 -0.056 0.000 1.036 208 N HN 0.192 nan 8.380 nan 0.000 0.422 209 T N 0.475 114.990 114.554 -0.065 0.000 2.821 209 T HA -0.096 4.254 4.350 0.000 0.000 0.267 209 T C 1.815 176.568 174.700 0.087 0.000 1.046 209 T CA 0.820 62.881 62.100 -0.066 0.000 1.139 209 T CB -0.117 68.580 68.868 -0.286 0.000 0.871 209 T HN 0.240 nan 8.240 nan 0.000 0.454 210 R N 0.294 120.838 120.500 0.073 0.000 2.117 210 R HA -0.144 4.196 4.340 0.000 0.000 0.243 210 R C 1.962 178.490 176.300 0.381 0.000 1.143 210 R CA 1.678 57.914 56.100 0.227 0.000 0.968 210 R CB -0.235 30.116 30.300 0.084 0.000 0.863 210 R HN 0.625 nan 8.270 nan 0.000 0.444 211 H N -1.232 117.927 119.070 0.149 0.000 2.544 211 H HA 0.065 4.621 4.556 0.000 0.000 0.269 211 H C 1.523 176.925 175.328 0.124 0.000 0.970 211 H CA 0.277 56.396 56.048 0.118 0.000 1.219 211 H CB 0.467 30.270 29.762 0.068 0.000 1.421 211 H HN 0.381 nan 8.280 nan 0.000 0.555 212 E N 0.600 120.964 120.200 0.274 0.000 2.106 212 E HA -0.159 4.191 4.350 0.000 0.000 0.192 212 E C 1.456 178.215 176.600 0.266 0.000 0.984 212 E CA 0.817 57.349 56.400 0.219 0.000 0.806 212 E CB 0.053 29.866 29.700 0.189 0.000 0.750 212 E HN 0.309 nan 8.360 nan 0.000 0.458 213 F N 1.495 121.568 119.950 0.205 0.000 2.037 213 F HA -0.104 4.423 4.527 0.000 0.000 0.291 213 F C 1.926 177.785 175.800 0.098 0.000 1.137 213 F CA 1.234 59.341 58.000 0.180 0.000 1.178 213 F CB -0.507 38.642 39.000 0.248 0.000 0.995 213 F HN -0.130 nan 8.300 nan 0.000 0.472 214 L N 0.384 121.605 121.223 -0.004 0.000 2.357 214 L HA -0.248 4.092 4.340 0.000 0.000 0.220 214 L C 2.603 179.357 176.870 -0.193 0.000 1.123 214 L CA 1.487 56.222 54.840 -0.174 0.000 0.782 214 L CB -0.799 41.283 42.059 0.038 0.000 0.910 214 L HN 0.280 nan 8.230 nan 0.000 0.442 215 R N 0.649 121.086 120.500 -0.105 0.000 2.090 215 R HA 0.028 4.368 4.340 0.000 0.000 0.219 215 R C 1.748 177.975 176.300 -0.122 0.000 1.100 215 R CA 0.924 56.968 56.100 -0.094 0.000 0.991 215 R CB 0.005 30.296 30.300 -0.014 0.000 0.893 215 R HN 0.258 nan 8.270 nan 0.000 0.443 216 A N 1.466 124.230 122.820 -0.092 0.000 2.503 216 A HA 0.284 4.604 4.320 0.000 0.000 0.263 216 A C -0.247 177.209 177.584 -0.214 0.000 1.360 216 A CA -0.192 51.836 52.037 -0.015 0.000 0.969 216 A CB 0.020 19.087 19.000 0.111 0.000 1.000 216 A HN 0.074 nan 8.150 nan 0.000 0.530 217 V N -0.130 119.538 119.914 -0.410 0.000 2.769 217 V HA 0.601 4.721 4.120 0.000 0.000 0.312 217 V C 0.589 176.408 176.094 -0.458 0.000 1.058 217 V CA -1.037 60.994 62.300 -0.448 0.000 0.952 217 V CB 1.475 32.978 31.823 -0.533 0.000 1.019 217 V HN 0.599 nan 8.190 nan 0.000 0.445 218 R N 2.801 123.108 120.500 -0.322 0.000 2.823 218 R HA -0.128 4.212 4.340 0.000 0.000 0.294 218 R C -1.117 175.019 176.300 -0.274 0.000 0.952 218 R CA 0.297 56.261 56.100 -0.227 0.000 0.695 218 R CB -1.476 28.713 30.300 -0.185 0.000 1.795 218 R HN 0.927 nan 8.270 nan 0.000 0.468 219 H N 1.603 120.663 119.070 -0.017 0.000 2.616 219 H HA 0.460 5.016 4.556 0.000 0.000 0.353 219 H C -0.256 175.102 175.328 0.049 0.000 1.170 219 H CA -0.421 55.637 56.048 0.017 0.000 1.212 219 H CB 1.582 31.347 29.762 0.005 0.000 1.653 219 H HN 0.367 nan 8.280 nan 0.000 0.537 220 H N 2.434 121.590 119.070 0.143 0.000 2.547 220 H HA 0.175 4.731 4.556 0.000 0.000 0.342 220 H C -0.153 175.202 175.328 0.044 0.000 1.048 220 H CA -0.436 55.652 56.048 0.067 0.000 1.204 220 H CB 0.588 30.376 29.762 0.043 0.000 1.493 220 H HN 0.750 nan 8.280 nan 0.000 0.511 221 N N 0.000 118.703 118.700 0.004 0.000 1.763 221 N HA 0.000 4.740 4.740 0.000 0.000 0.220 221 N CA 0.000 53.089 53.050 0.065 0.000 0.885 221 N CB 0.000 38.617 38.487 0.216 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667