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 1rxu_1_L DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.597 174.600 -0.006 0.000 1.055 4 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 4 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 5 D N 1.079 121.481 120.400 0.003 0.000 2.346 5 D HA 0.189 4.829 4.640 0.000 0.000 0.206 5 D C 0.792 177.110 176.300 0.029 0.000 1.001 5 D CA 1.351 55.361 54.000 0.016 0.000 0.871 5 D CB 0.710 41.520 40.800 0.016 0.000 0.943 5 D HN 0.615 nan 8.370 nan 0.000 0.518 6 V N -2.276 117.653 119.914 0.025 0.000 2.914 6 V HA 0.389 4.509 4.120 0.000 0.000 0.314 6 V C 0.819 176.944 176.094 0.051 0.000 1.084 6 V CA -1.047 61.285 62.300 0.053 0.000 0.963 6 V CB 1.737 33.585 31.823 0.041 0.000 1.025 6 V HN -0.083 nan 8.190 nan 0.000 0.432 7 F N 1.080 120.992 119.950 -0.064 0.000 2.186 7 F HA -0.021 4.506 4.527 0.000 0.000 0.299 7 F C 1.953 177.564 175.800 -0.315 0.000 1.090 7 F CA 2.351 60.235 58.000 -0.193 0.000 1.307 7 F CB 0.217 39.077 39.000 -0.235 0.000 1.019 7 F HN 0.837 nan 8.300 nan 0.000 0.489 8 H N -1.122 117.842 119.070 -0.176 0.000 2.460 8 H HA 0.194 4.750 4.556 0.000 0.000 0.297 8 H C 2.003 177.205 175.328 -0.210 0.000 1.023 8 H CA 0.951 56.843 56.048 -0.259 0.000 1.321 8 H CB -0.139 29.488 29.762 -0.226 0.000 1.455 8 H HN 0.113 nan 8.280 nan 0.000 0.539 9 L N -0.137 121.040 121.223 -0.077 0.000 2.313 9 L HA 0.120 4.460 4.340 0.000 0.000 0.214 9 L C 0.923 177.862 176.870 0.115 0.000 1.119 9 L CA 0.672 55.512 54.840 -0.000 0.000 0.809 9 L CB -0.447 41.583 42.059 -0.048 0.000 0.933 9 L HN 0.527 nan 8.230 nan 0.000 0.449 10 G N 1.581 110.356 108.800 -0.041 0.000 2.314 10 G HA2 -0.266 3.694 3.960 0.000 0.000 0.292 10 G HA3 -0.266 3.694 3.960 0.000 0.000 0.292 10 G C -0.266 174.672 174.900 0.062 0.000 1.059 10 G CA 0.150 45.223 45.100 -0.045 0.000 0.982 10 G HN 0.265 nan 8.290 nan 0.000 0.505 11 L N -0.456 120.783 121.223 0.028 0.000 2.333 11 L HA 0.897 5.237 4.340 0.000 0.000 0.263 11 L C 0.611 177.490 176.870 0.014 0.000 1.014 11 L CA -0.651 54.206 54.840 0.028 0.000 0.820 11 L CB 2.513 44.592 42.059 0.034 0.000 1.352 11 L HN 0.384 nan 8.230 nan 0.000 0.421 12 T N -3.548 111.012 114.554 0.010 0.000 2.908 12 T HA 0.303 4.653 4.350 0.000 0.000 0.290 12 T C 0.527 175.232 174.700 0.007 0.000 1.034 12 T CA -0.852 61.252 62.100 0.008 0.000 1.010 12 T CB 2.102 70.972 68.868 0.003 0.000 1.068 12 T HN 0.640 nan 8.240 nan 0.000 0.481 13 K N 0.980 121.385 120.400 0.008 0.000 2.160 13 K HA -0.207 4.113 4.320 0.000 0.000 0.206 13 K C 2.002 178.604 176.600 0.003 0.000 1.047 13 K CA 1.594 57.885 56.287 0.007 0.000 0.930 13 K CB -0.199 32.306 32.500 0.008 0.000 0.720 13 K HN 0.708 nan 8.250 nan 0.000 0.450 14 N N 0.346 119.047 118.700 0.001 0.000 2.244 14 N HA -0.143 4.597 4.740 0.000 0.000 0.183 14 N C 0.836 176.343 175.510 -0.006 0.000 1.016 14 N CA 0.979 54.027 53.050 -0.003 0.000 0.866 14 N CB 0.077 38.562 38.487 -0.004 0.000 0.980 14 N HN 0.231 nan 8.380 nan 0.000 0.430 15 D N 0.731 121.128 120.400 -0.005 0.000 2.178 15 D HA -0.112 4.528 4.640 0.000 0.000 0.201 15 D C 1.789 178.084 176.300 -0.008 0.000 0.980 15 D CA 0.606 54.600 54.000 -0.010 0.000 0.842 15 D CB 0.044 40.839 40.800 -0.008 0.000 0.948 15 D HN 0.264 nan 8.370 nan 0.000 0.472 16 L N 0.035 121.256 121.223 -0.003 0.000 2.240 16 L HA 0.010 4.350 4.340 0.000 0.000 0.211 16 L C 0.806 177.673 176.870 -0.006 0.000 1.106 16 L CA 0.668 55.506 54.840 -0.003 0.000 0.793 16 L CB -0.343 41.714 42.059 -0.005 0.000 0.927 16 L HN -0.021 nan 8.230 nan 0.000 0.446 17 Q N -0.465 119.332 119.800 -0.006 0.000 2.468 17 Q HA -0.251 4.089 4.340 0.000 0.000 0.289 17 Q C 1.016 177.012 176.000 -0.007 0.000 1.299 17 Q CA 0.368 56.168 55.803 -0.006 0.000 0.838 17 Q CB -1.652 27.083 28.738 -0.006 0.000 1.195 17 Q HN 0.620 nan 8.270 nan 0.000 0.456 18 G N -2.286 106.509 108.800 -0.008 0.000 2.159 18 G HA2 -0.262 3.698 3.960 0.000 0.000 0.256 18 G HA3 -0.262 3.698 3.960 0.000 0.000 0.256 18 G C 0.270 175.160 174.900 -0.018 0.000 0.977 18 G CA 0.177 45.271 45.100 -0.011 0.000 0.652 18 G HN 1.183 nan 8.290 nan 0.000 0.531 19 A N -0.022 122.785 122.820 -0.021 0.000 2.531 19 A HA 0.600 4.920 4.320 0.000 0.000 0.236 19 A C 1.474 179.027 177.584 -0.053 0.000 1.062 19 A CA 1.782 53.799 52.037 -0.033 0.000 0.760 19 A CB 0.249 19.231 19.000 -0.030 0.000 0.995 19 A HN 1.560 nan 8.150 nan 0.000 0.501 20 T N -0.041 114.470 114.554 -0.072 0.000 3.016 20 T HA 0.356 4.706 4.350 0.000 0.000 0.271 20 T C 0.129 174.726 174.700 -0.173 0.000 0.968 20 T CA 0.054 62.093 62.100 -0.102 0.000 0.891 20 T CB -0.396 68.432 68.868 -0.067 0.000 1.149 20 T HN 0.517 nan 8.240 nan 0.000 0.524 21 L N 1.828 122.957 121.223 -0.157 0.000 2.346 21 L HA 0.869 5.209 4.340 0.000 0.000 0.276 21 L C -1.311 175.440 176.870 -0.199 0.000 1.006 21 L CA -0.953 53.770 54.840 -0.196 0.000 0.817 21 L CB 1.725 43.718 42.059 -0.111 0.000 1.272 21 L HN 0.221 nan 8.230 nan 0.000 0.421 22 A N 5.899 128.555 122.820 -0.273 0.000 2.356 22 A HA 0.654 4.974 4.320 0.000 0.000 0.310 22 A C -0.886 176.672 177.584 -0.043 0.000 1.075 22 A CA -0.543 51.404 52.037 -0.149 0.000 0.746 22 A CB 0.922 19.820 19.000 -0.170 0.000 1.221 22 A HN 0.676 nan 8.150 nan 0.000 0.443 23 I N 2.892 123.465 120.570 0.005 0.000 2.352 23 I HA 0.315 4.485 4.170 0.000 0.000 0.290 23 I C -0.073 176.085 176.117 0.068 0.000 1.036 23 I CA -0.500 60.820 61.300 0.033 0.000 1.336 23 I CB 1.558 39.568 38.000 0.016 0.000 1.407 23 I HN 0.467 nan 8.210 nan 0.000 0.497 24 V N 5.984 125.953 119.914 0.093 0.000 2.266 24 V HA 0.495 4.615 4.120 0.000 0.000 0.271 24 V C -2.469 173.670 176.094 0.074 0.000 1.032 24 V CA -1.915 60.452 62.300 0.112 0.000 0.806 24 V CB 0.375 32.301 31.823 0.172 0.000 1.052 24 V HN 0.467 nan 8.190 nan 0.000 0.449 25 P HA 0.340 nan 4.420 nan 0.000 0.276 25 P C 0.822 178.143 177.300 0.035 0.000 1.261 25 P CA 0.264 63.382 63.100 0.031 0.000 0.800 25 P CB 1.869 33.575 31.700 0.010 0.000 1.066 26 G N -0.555 108.254 108.800 0.016 0.000 2.490 26 G HA2 -0.034 3.926 3.960 0.000 0.000 0.211 26 G HA3 -0.034 3.926 3.960 0.000 0.000 0.211 26 G C 0.218 175.111 174.900 -0.013 0.000 1.159 26 G CA 0.359 45.463 45.100 0.007 0.000 0.819 26 G HN 0.517 nan 8.290 nan 0.000 0.539 27 D N 0.670 121.059 120.400 -0.018 0.000 2.317 27 D HA 0.282 4.922 4.640 0.000 0.000 0.252 27 D C -1.484 174.801 176.300 -0.025 0.000 1.174 27 D CA -2.356 51.625 54.000 -0.031 0.000 0.866 27 D CB 1.985 42.765 40.800 -0.033 0.000 1.127 27 D HN -0.041 nan 8.370 nan 0.000 0.467 28 P HA -0.059 nan 4.420 nan 0.000 0.222 28 P C 0.459 177.749 177.300 -0.016 0.000 1.147 28 P CA 0.730 63.827 63.100 -0.005 0.000 0.790 28 P CB 0.350 32.044 31.700 -0.010 0.000 0.780 29 D N -1.076 119.305 120.400 -0.032 0.000 2.277 29 D HA -0.063 4.577 4.640 0.000 0.000 0.208 29 D C 1.837 178.091 176.300 -0.077 0.000 0.962 29 D CA 0.593 54.565 54.000 -0.046 0.000 0.865 29 D CB -0.176 40.601 40.800 -0.039 0.000 0.939 29 D HN 0.194 nan 8.370 nan 0.000 0.510 30 R N 0.735 121.194 120.500 -0.069 0.000 2.307 30 R HA -0.004 4.336 4.340 0.000 0.000 0.199 30 R C 1.890 178.113 176.300 -0.129 0.000 1.000 30 R CA 0.067 56.116 56.100 -0.085 0.000 1.023 30 R CB 0.213 30.481 30.300 -0.052 0.000 0.908 30 R HN -0.030 nan 8.270 nan 0.000 0.473 31 V N 0.696 120.524 119.914 -0.143 0.000 2.270 31 V HA -0.242 3.878 4.120 0.000 0.000 0.245 31 V C 2.321 178.125 176.094 -0.484 0.000 1.043 31 V CA 2.105 64.284 62.300 -0.200 0.000 1.014 31 V CB -0.509 31.268 31.823 -0.077 0.000 0.645 31 V HN 0.438 nan 8.190 nan 0.000 0.447 32 E N 0.446 120.202 120.200 -0.741 0.000 2.051 32 E HA -0.314 4.036 4.350 0.000 0.000 0.192 32 E C 2.239 178.474 176.600 -0.608 0.000 0.991 32 E CA 1.613 57.311 56.400 -1.169 0.000 0.799 32 E CB -0.067 29.029 29.700 -1.007 0.000 0.748 32 E HN 0.413 nan 8.360 nan 0.000 0.449 33 K N 0.516 120.701 120.400 -0.359 0.000 2.107 33 K HA -0.174 4.146 4.320 0.000 0.000 0.211 33 K C 2.017 178.509 176.600 -0.180 0.000 1.049 33 K CA 1.768 57.926 56.287 -0.215 0.000 0.927 33 K CB -0.273 32.140 32.500 -0.144 0.000 0.714 33 K HN 0.250 nan 8.250 nan 0.000 0.452 34 I N -0.662 119.798 120.570 -0.184 0.000 2.277 34 I HA -0.179 3.991 4.170 0.000 0.000 0.243 34 I C 2.148 178.191 176.117 -0.122 0.000 1.094 34 I CA 0.965 62.193 61.300 -0.121 0.000 1.393 34 I CB -0.276 37.672 38.000 -0.086 0.000 1.078 34 I HN 0.140 nan 8.210 nan 0.000 0.417 35 A N 0.850 123.556 122.820 -0.189 0.000 1.948 35 A HA -0.244 4.076 4.320 0.000 0.000 0.220 35 A C 2.495 180.031 177.584 -0.080 0.000 1.177 35 A CA 1.991 53.961 52.037 -0.111 0.000 0.636 35 A CB -0.916 18.001 19.000 -0.138 0.000 0.815 35 A HN 0.443 nan 8.150 nan 0.000 0.449 36 A N -0.569 122.159 122.820 -0.155 0.000 2.019 36 A HA -0.018 4.302 4.320 0.000 0.000 0.219 36 A C 1.906 179.463 177.584 -0.044 0.000 1.164 36 A CA 1.327 53.310 52.037 -0.090 0.000 0.644 36 A CB -0.434 18.493 19.000 -0.122 0.000 0.805 36 A HN 0.438 nan 8.150 nan 0.000 0.449 37 L N -1.139 120.056 121.223 -0.048 0.000 2.549 37 L HA 0.025 4.365 4.340 0.000 0.000 0.229 37 L C 0.914 177.777 176.870 -0.011 0.000 1.158 37 L CA 0.794 55.617 54.840 -0.027 0.000 0.842 37 L CB -0.801 41.240 42.059 -0.029 0.000 0.952 37 L HN 0.513 nan 8.230 nan 0.000 0.452 38 M N -1.590 118.008 119.600 -0.003 0.000 2.861 38 M HA 0.323 4.803 4.480 0.000 0.000 0.294 38 M C -0.609 175.706 176.300 0.024 0.000 1.185 38 M CA -0.887 54.421 55.300 0.012 0.000 0.809 38 M CB 1.275 33.887 32.600 0.018 0.000 1.722 38 M HN -0.192 nan 8.290 nan 0.000 0.496 39 D N 1.215 121.632 120.400 0.028 0.000 2.253 39 D HA 0.208 4.848 4.640 0.000 0.000 0.249 39 D C -0.385 175.945 176.300 0.049 0.000 1.049 39 D CA -0.126 53.893 54.000 0.033 0.000 0.929 39 D CB 0.792 41.605 40.800 0.022 0.000 1.176 39 D HN 0.405 nan 8.370 nan 0.000 0.437 40 K N -0.779 119.651 120.400 0.051 0.000 3.278 40 K HA -0.148 4.172 4.320 0.000 0.000 0.270 40 K C -2.440 174.218 176.600 0.097 0.000 0.955 40 K CA 0.168 56.490 56.287 0.059 0.000 0.723 40 K CB -1.813 30.709 32.500 0.037 0.000 1.382 40 K HN 0.326 nan 8.250 nan 0.000 0.461 41 P HA 0.208 nan 4.420 nan 0.000 0.276 41 P C -0.344 177.127 177.300 0.285 0.000 1.243 41 P CA -0.315 62.968 63.100 0.306 0.000 0.768 41 P CB 1.073 32.983 31.700 0.350 0.000 0.856 42 V N 4.108 124.116 119.914 0.156 0.000 2.686 42 V HA 0.270 4.390 4.120 0.000 0.000 0.306 42 V C 0.132 175.741 176.094 -0.809 0.000 1.065 42 V CA -0.904 61.243 62.300 -0.255 0.000 0.894 42 V CB 2.181 33.920 31.823 -0.140 0.000 1.004 42 V HN 0.422 nan 8.190 nan 0.000 0.424 43 K N 3.959 123.446 120.400 -1.523 0.000 2.368 43 K HA 0.379 4.699 4.320 0.000 0.000 0.282 43 K C 0.282 176.462 176.600 -0.699 0.000 1.035 43 K CA -0.136 55.125 56.287 -1.711 0.000 0.973 43 K CB 0.750 32.427 32.500 -1.371 0.000 0.957 43 K HN 0.652 nan 8.250 nan 0.000 0.474 44 L N 2.546 123.487 121.223 -0.470 0.000 2.347 44 L HA 0.331 4.671 4.340 0.000 0.000 0.196 44 L C 0.460 177.246 176.870 -0.141 0.000 1.072 44 L CA 0.213 54.926 54.840 -0.212 0.000 0.817 44 L CB 0.342 42.342 42.059 -0.098 0.000 1.029 44 L HN 0.790 nan 8.230 nan 0.000 0.478 45 A N -1.150 121.605 122.820 -0.109 0.000 2.601 45 A HA 0.601 4.921 4.320 0.000 0.000 0.291 45 A C -1.185 176.346 177.584 -0.088 0.000 1.075 45 A CA -0.264 51.723 52.037 -0.083 0.000 0.671 45 A CB 1.741 20.773 19.000 0.054 0.000 1.277 45 A HN -0.121 nan 8.150 nan 0.000 0.417 46 S N 0.739 116.273 115.700 -0.278 0.000 2.737 46 S HA 0.621 5.091 4.470 0.000 0.000 0.269 46 S C -1.703 172.633 174.600 -0.441 0.000 1.150 46 S CA -0.485 57.600 58.200 -0.192 0.000 1.077 46 S CB 0.246 63.389 63.200 -0.095 0.000 1.075 46 S HN 0.727 nan 8.310 nan 0.000 0.476 47 H N 3.274 122.416 119.070 0.120 0.000 2.771 47 H HA 0.546 5.103 4.556 0.000 0.000 0.361 47 H C 0.616 176.035 175.328 0.153 0.000 1.108 47 H CA -0.451 55.667 56.048 0.116 0.000 1.201 47 H CB 1.625 31.453 29.762 0.110 0.000 1.681 47 H HN 0.757 nan 8.280 nan 0.000 0.534 48 R N 0.426 121.031 120.500 0.175 0.000 3.726 48 R HA -0.241 4.100 4.340 0.000 0.000 0.510 48 R C 1.237 177.468 176.300 -0.114 0.000 0.241 48 R CA 1.957 58.079 56.100 0.036 0.000 1.592 48 R CB -0.680 29.668 30.300 0.080 0.000 0.955 48 R HN 0.800 nan 8.270 nan 0.000 0.585 49 E N 1.604 121.559 120.200 -0.408 0.000 2.494 49 E HA -0.033 4.317 4.350 0.000 0.000 0.193 49 E C -0.271 176.064 176.600 -0.442 0.000 1.074 49 E CA 0.738 56.860 56.400 -0.463 0.000 0.867 49 E CB 0.057 29.425 29.700 -0.554 0.000 0.924 49 E HN 0.294 nan 8.360 nan 0.000 0.502 50 F N 1.777 121.770 119.950 0.071 0.000 2.313 50 F HA 0.311 4.838 4.527 0.000 0.000 0.369 50 F C 0.184 176.036 175.800 0.086 0.000 1.109 50 F CA -0.599 57.452 58.000 0.084 0.000 1.132 50 F CB 1.469 40.534 39.000 0.108 0.000 1.291 50 F HN -0.327 nan 8.300 nan 0.000 0.496 51 T N 1.977 116.669 114.554 0.230 0.000 2.794 51 T HA 0.532 4.882 4.350 0.000 0.000 0.280 51 T C -0.077 174.780 174.700 0.261 0.000 0.987 51 T CA -0.549 61.677 62.100 0.210 0.000 0.993 51 T CB 1.221 70.200 68.868 0.185 0.000 0.939 51 T HN 0.402 nan 8.240 nan 0.000 0.449 52 T N 3.234 117.940 114.554 0.253 0.000 2.824 52 T HA 0.510 4.860 4.350 0.000 0.000 0.282 52 T C -1.189 173.671 174.700 0.267 0.000 0.993 52 T CA -0.632 61.613 62.100 0.241 0.000 0.967 52 T CB 0.794 69.749 68.868 0.145 0.000 0.960 52 T HN 0.467 nan 8.240 nan 0.000 0.441 53 W N 1.656 122.971 121.300 0.025 0.000 2.781 53 W HA 0.659 5.319 4.660 0.000 0.000 0.345 53 W C 0.160 176.684 176.519 0.009 0.000 1.085 53 W CA -1.077 56.275 57.345 0.013 0.000 1.198 53 W CB 1.389 30.854 29.460 0.009 0.000 1.423 53 W HN 0.382 nan 8.180 nan 0.000 0.532 54 R N 1.541 122.150 120.500 0.182 0.000 2.604 54 R HA 0.883 5.223 4.340 0.000 0.000 0.287 54 R C -0.572 175.822 176.300 0.157 0.000 0.970 54 R CA -0.338 55.834 56.100 0.120 0.000 0.946 54 R CB 1.482 31.806 30.300 0.040 0.000 1.127 54 R HN 0.648 nan 8.270 nan 0.000 0.473 55 A N 2.313 125.200 122.820 0.112 0.000 2.535 55 A HA 0.496 4.816 4.320 0.000 0.000 0.296 55 A C -1.547 176.068 177.584 0.053 0.000 1.248 55 A CA -0.670 51.425 52.037 0.098 0.000 0.686 55 A CB 1.729 20.792 19.000 0.105 0.000 1.315 55 A HN 0.686 nan 8.150 nan 0.000 0.460 56 E N -0.473 119.752 120.200 0.042 0.000 2.234 56 E HA 0.558 4.908 4.350 0.000 0.000 0.266 56 E C -2.141 174.469 176.600 0.017 0.000 0.877 56 E CA -0.611 55.803 56.400 0.024 0.000 0.758 56 E CB 2.090 31.803 29.700 0.021 0.000 1.170 56 E HN 0.389 nan 8.360 nan 0.000 0.415 57 L N 4.000 125.228 121.223 0.009 0.000 2.372 57 L HA 0.279 4.619 4.340 0.000 0.000 0.274 57 L C -0.957 175.914 176.870 0.001 0.000 0.988 57 L CA -0.082 54.760 54.840 0.004 0.000 0.833 57 L CB 1.341 43.400 42.059 -0.000 0.000 1.236 57 L HN 0.545 nan 8.230 nan 0.000 0.410 58 D N 4.382 124.783 120.400 0.001 0.000 2.701 58 D HA -0.213 4.427 4.640 0.000 0.000 0.235 58 D C 1.155 177.455 176.300 0.001 0.000 1.155 58 D CA 1.514 55.515 54.000 0.000 0.000 0.649 58 D CB -0.901 39.898 40.800 -0.002 0.000 1.050 58 D HN 1.137 nan 8.370 nan 0.000 0.425 59 G N -0.863 107.938 108.800 0.003 0.000 2.148 59 G HA2 -0.345 3.615 3.960 0.000 0.000 0.254 59 G HA3 -0.345 3.615 3.960 0.000 0.000 0.254 59 G C 0.211 175.111 174.900 0.001 0.000 0.981 59 G CA 0.694 45.796 45.100 0.003 0.000 0.670 59 G HN 0.449 nan 8.290 nan 0.000 0.528 60 K N 0.354 120.754 120.400 0.000 0.000 2.259 60 K HA 0.487 4.807 4.320 0.000 0.000 0.252 60 K C -2.906 173.693 176.600 -0.001 0.000 0.936 60 K CA -2.044 54.241 56.287 -0.003 0.000 0.810 60 K CB 2.637 35.133 32.500 -0.007 0.000 1.143 60 K HN -0.055 nan 8.250 nan 0.000 0.427 61 P HA 0.159 nan 4.420 nan 0.000 0.276 61 P C -0.828 176.468 177.300 -0.006 0.000 1.230 61 P CA -0.354 62.745 63.100 -0.000 0.000 0.776 61 P CB 0.722 32.420 31.700 -0.004 0.000 0.888 62 V N 4.856 124.773 119.914 0.004 0.000 2.789 62 V HA 0.386 4.506 4.120 0.000 0.000 0.311 62 V C -0.181 175.924 176.094 0.018 0.000 1.073 62 V CA -0.695 61.604 62.300 -0.002 0.000 0.921 62 V CB 2.324 34.148 31.823 0.002 0.000 1.009 62 V HN 0.390 nan 8.190 nan 0.000 0.426 63 I N 4.192 124.765 120.570 0.005 0.000 2.412 63 I HA 0.495 4.666 4.170 0.000 0.000 0.296 63 I C -0.313 175.837 176.117 0.055 0.000 0.987 63 I CA -0.510 60.813 61.300 0.038 0.000 1.180 63 I CB 1.945 39.955 38.000 0.016 0.000 1.340 63 I HN 0.251 nan 8.210 nan 0.000 0.455 64 V N 5.414 125.393 119.914 0.108 0.000 2.417 64 V HA 0.430 4.550 4.120 0.000 0.000 0.291 64 V C -0.322 175.858 176.094 0.143 0.000 1.024 64 V CA -0.488 61.872 62.300 0.101 0.000 0.861 64 V CB 2.008 33.873 31.823 0.071 0.000 0.985 64 V HN 0.898 nan 8.190 nan 0.000 0.436 65 C N 4.961 124.340 119.300 0.131 0.000 2.551 65 C HA 0.677 5.137 4.460 0.000 0.000 0.332 65 C C 0.462 175.551 174.990 0.166 0.000 1.139 65 C CA -0.418 58.700 59.018 0.168 0.000 1.328 65 C CB 1.028 28.870 27.740 0.169 0.000 1.903 65 C HN 1.058 nan 8.230 nan 0.000 0.459 66 S N 3.393 119.198 115.700 0.176 0.000 2.580 66 S HA 0.402 4.872 4.470 0.000 0.000 0.274 66 S C 0.906 175.637 174.600 0.219 0.000 1.329 66 S CA 0.409 58.694 58.200 0.142 0.000 1.036 66 S CB 1.338 64.585 63.200 0.078 0.000 0.919 66 S HN 1.041 nan 8.310 nan 0.000 0.515 67 T N -1.271 113.368 114.554 0.141 0.000 2.990 67 T HA 0.537 4.887 4.350 0.000 0.000 0.249 67 T C 1.200 175.913 174.700 0.022 0.000 1.039 67 T CA 0.301 62.506 62.100 0.176 0.000 1.036 67 T CB -0.838 68.100 68.868 0.116 0.000 0.994 67 T HN 1.917 nan 8.240 nan 0.000 0.489 68 G N 1.507 110.269 108.800 -0.063 0.000 2.782 68 G HA2 -0.111 3.849 3.960 0.000 0.000 0.228 68 G HA3 -0.111 3.849 3.960 0.000 0.000 0.228 68 G C -0.648 174.218 174.900 -0.058 0.000 1.372 68 G CA -0.507 44.519 45.100 -0.123 0.000 0.862 68 G HN 0.628 nan 8.290 nan 0.000 0.547 69 I N 2.168 122.702 120.570 -0.061 0.000 2.395 69 I HA 0.542 4.712 4.170 0.000 0.000 0.289 69 I C 1.100 177.206 176.117 -0.017 0.000 1.023 69 I CA 1.115 62.396 61.300 -0.032 0.000 1.350 69 I CB 0.774 38.751 38.000 -0.039 0.000 1.409 69 I HN 2.039 nan 8.210 nan 0.000 0.507 70 G N 3.885 112.684 108.800 -0.001 0.000 2.663 70 G HA2 -0.081 3.879 3.960 0.000 0.000 0.686 70 G HA3 -0.081 3.879 3.960 0.000 0.000 0.686 70 G C 0.510 175.413 174.900 0.006 0.000 1.288 70 G CA -0.464 44.638 45.100 0.003 0.000 0.836 70 G HN 0.919 nan 8.290 nan 0.000 0.584 71 G N 0.469 109.270 108.800 0.002 0.000 2.480 71 G HA2 0.050 4.010 3.960 0.000 0.000 0.216 71 G HA3 0.050 4.010 3.960 0.000 0.000 0.216 71 G C 0.186 175.091 174.900 0.007 0.000 1.200 71 G CA 2.294 47.393 45.100 -0.001 0.000 0.782 71 G HN 0.724 nan 8.290 nan 0.000 0.554 72 P HA -0.189 nan 4.420 nan 0.000 0.211 72 P C 2.539 179.867 177.300 0.047 0.000 1.181 72 P CA 2.834 65.938 63.100 0.008 0.000 0.929 72 P CB -0.419 31.282 31.700 0.001 0.000 0.789 73 S N -1.982 113.760 115.700 0.071 0.000 2.399 73 S HA -0.156 4.314 4.470 0.000 0.000 0.231 73 S C 1.947 176.681 174.600 0.223 0.000 1.022 73 S CA 2.005 60.315 58.200 0.182 0.000 0.983 73 S CB -2.042 61.215 63.200 0.096 0.000 0.803 73 S HN 0.126 nan 8.310 nan 0.000 0.480 74 T N 3.042 117.661 114.554 0.109 0.000 2.684 74 T HA -0.140 4.210 4.350 0.000 0.000 0.267 74 T C 2.313 177.015 174.700 0.003 0.000 1.036 74 T CA 1.987 64.125 62.100 0.064 0.000 1.148 74 T CB -0.831 68.039 68.868 0.004 0.000 0.863 74 T HN 0.813 nan 8.240 nan 0.000 0.436 75 S N 1.099 116.800 115.700 0.003 0.000 2.419 75 S HA -0.024 4.446 4.470 0.000 0.000 0.233 75 S C 2.047 176.650 174.600 0.005 0.000 1.016 75 S CA 0.684 58.885 58.200 0.002 0.000 0.974 75 S CB -0.733 62.563 63.200 0.159 0.000 0.786 75 S HN 0.519 nan 8.310 nan 0.000 0.492 76 I N 1.979 122.540 120.570 -0.015 0.000 2.162 76 I HA -0.064 4.106 4.170 0.000 0.000 0.238 76 I C 3.171 179.170 176.117 -0.197 0.000 1.076 76 I CA 1.023 62.244 61.300 -0.132 0.000 1.353 76 I CB -0.962 36.874 38.000 -0.275 0.000 1.063 76 I HN 0.425 nan 8.210 nan 0.000 0.408 77 A N 0.872 123.578 122.820 -0.189 0.000 1.892 77 A HA -0.193 4.127 4.320 0.000 0.000 0.218 77 A C 2.433 179.997 177.584 -0.034 0.000 1.188 77 A CA 2.203 54.148 52.037 -0.153 0.000 0.631 77 A CB -1.129 17.919 19.000 0.080 0.000 0.822 77 A HN 0.257 nan 8.150 nan 0.000 0.447 78 V N 0.132 119.995 119.914 -0.086 0.000 2.261 78 V HA -0.276 3.844 4.120 0.000 0.000 0.246 78 V C 2.632 178.656 176.094 -0.117 0.000 1.047 78 V CA 2.542 64.693 62.300 -0.249 0.000 1.015 78 V CB -0.890 30.587 31.823 -0.578 0.000 0.642 78 V HN 0.769 nan 8.190 nan 0.000 0.446 79 E N 0.970 121.120 120.200 -0.083 0.000 2.049 79 E HA -0.267 4.083 4.350 0.000 0.000 0.198 79 E C 2.077 178.704 176.600 0.046 0.000 1.007 79 E CA 2.220 58.622 56.400 0.004 0.000 0.809 79 E CB -0.356 29.374 29.700 0.050 0.000 0.749 79 E HN 0.703 nan 8.360 nan 0.000 0.450 80 E N -0.198 120.016 120.200 0.025 0.000 2.152 80 E HA -0.095 4.255 4.350 0.000 0.000 0.192 80 E C 2.326 178.968 176.600 0.068 0.000 0.983 80 E CA 0.872 57.295 56.400 0.037 0.000 0.818 80 E CB -0.132 29.566 29.700 -0.003 0.000 0.758 80 E HN 0.311 nan 8.360 nan 0.000 0.467 81 L N 0.715 122.007 121.223 0.115 0.000 2.093 81 L HA -0.149 4.191 4.340 0.000 0.000 0.208 81 L C 2.567 179.551 176.870 0.189 0.000 1.085 81 L CA 0.887 55.827 54.840 0.167 0.000 0.755 81 L CB -0.386 41.847 42.059 0.290 0.000 0.904 81 L HN 0.136 nan 8.230 nan 0.000 0.435 82 A N -0.603 122.377 122.820 0.268 0.000 1.898 82 A HA -0.229 4.091 4.320 0.000 0.000 0.216 82 A C 2.221 179.875 177.584 0.115 0.000 1.181 82 A CA 1.341 53.514 52.037 0.228 0.000 0.620 82 A CB -0.399 18.727 19.000 0.210 0.000 0.819 82 A HN 0.453 nan 8.150 nan 0.000 0.442 83 Q N -1.104 118.750 119.800 0.091 0.000 2.124 83 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 83 Q C 1.323 177.353 176.000 0.050 0.000 0.977 83 Q CA 1.001 56.842 55.803 0.063 0.000 0.850 83 Q CB -0.204 28.568 28.738 0.057 0.000 0.901 83 Q HN 0.469 nan 8.270 nan 0.000 0.429 84 L N -1.176 120.077 121.223 0.051 0.000 2.599 84 L HA 0.095 4.435 4.340 0.000 0.000 0.230 84 L C 1.314 178.197 176.870 0.021 0.000 1.141 84 L CA 1.503 56.362 54.840 0.032 0.000 0.877 84 L CB -0.057 42.020 42.059 0.030 0.000 1.009 84 L HN 0.396 nan 8.230 nan 0.000 0.447 85 G N -1.493 107.324 108.800 0.027 0.000 2.192 85 G HA2 -0.177 3.784 3.960 0.000 0.000 0.193 85 G HA3 -0.177 3.784 3.960 0.000 0.000 0.193 85 G C 0.388 175.276 174.900 -0.021 0.000 0.999 85 G CA -0.446 44.659 45.100 0.009 0.000 0.659 85 G HN 0.081 nan 8.290 nan 0.000 0.503 86 I N 0.977 121.520 120.570 -0.045 0.000 2.618 86 I HA 0.271 4.441 4.170 0.000 0.000 0.284 86 I C 1.326 177.338 176.117 -0.176 0.000 1.146 86 I CA 0.342 61.519 61.300 -0.204 0.000 1.425 86 I CB 1.000 38.763 38.000 -0.395 0.000 1.383 86 I HN 0.069 nan 8.210 nan 0.000 0.562 87 R N 2.927 123.294 120.500 -0.222 0.000 2.435 87 R HA 0.187 4.527 4.340 0.000 0.000 0.221 87 R C -0.097 176.165 176.300 -0.063 0.000 0.885 87 R CA 0.314 56.381 56.100 -0.055 0.000 1.018 87 R CB 0.409 30.700 30.300 -0.016 0.000 1.259 87 R HN 0.528 nan 8.270 nan 0.000 0.597 88 T N 1.291 115.686 114.554 -0.264 0.000 2.812 88 T HA 0.587 4.937 4.350 0.000 0.000 0.282 88 T C -0.886 173.602 174.700 -0.352 0.000 0.990 88 T CA -0.289 61.724 62.100 -0.145 0.000 0.960 88 T CB 1.241 70.058 68.868 -0.085 0.000 0.948 88 T HN -0.159 nan 8.240 nan 0.000 0.438 89 F N 2.683 122.630 119.950 -0.005 0.000 2.477 89 F HA 0.543 5.070 4.527 0.000 0.000 0.335 89 F C -0.154 175.642 175.800 -0.008 0.000 1.130 89 F CA -1.079 56.918 58.000 -0.006 0.000 0.948 89 F CB 1.303 40.294 39.000 -0.014 0.000 1.154 89 F HN 0.187 nan 8.300 nan 0.000 0.439 90 L N 4.381 125.681 121.223 0.128 0.000 2.298 90 L HA 0.519 4.859 4.340 0.000 0.000 0.284 90 L C -0.007 176.911 176.870 0.080 0.000 1.013 90 L CA -0.672 54.215 54.840 0.077 0.000 0.824 90 L CB 1.701 43.778 42.059 0.029 0.000 1.221 90 L HN 0.606 nan 8.230 nan 0.000 0.418 91 R N 3.978 124.517 120.500 0.066 0.000 2.297 91 R HA 0.466 4.806 4.340 0.000 0.000 0.308 91 R C -0.943 175.373 176.300 0.027 0.000 1.029 91 R CA -0.463 55.667 56.100 0.049 0.000 0.929 91 R CB 1.267 31.588 30.300 0.036 0.000 1.046 91 R HN 0.473 nan 8.270 nan 0.000 0.461 92 I N 4.035 124.620 120.570 0.024 0.000 2.436 92 I HA 0.518 4.688 4.170 0.000 0.000 0.289 92 I C -0.617 175.507 176.117 0.011 0.000 1.010 92 I CA -0.039 61.267 61.300 0.012 0.000 1.098 92 I CB 1.383 39.387 38.000 0.006 0.000 1.266 92 I HN 0.837 nan 8.210 nan 0.000 0.434 93 G N 4.623 113.428 108.800 0.008 0.000 3.015 93 G HA2 0.706 4.667 3.960 0.000 0.000 0.281 93 G HA3 0.706 4.667 3.960 0.000 0.000 0.281 93 G C -1.032 173.875 174.900 0.012 0.000 1.386 93 G CA -0.414 44.692 45.100 0.010 0.000 0.959 93 G HN 0.593 nan 8.290 nan 0.000 0.522 94 T N -2.763 111.802 114.554 0.018 0.000 2.885 94 T HA 0.739 5.089 4.350 0.000 0.000 0.285 94 T C -0.436 174.284 174.700 0.033 0.000 1.019 94 T CA -0.657 61.458 62.100 0.024 0.000 1.010 94 T CB 2.061 70.946 68.868 0.027 0.000 1.022 94 T HN 0.833 nan 8.240 nan 0.000 0.466 95 T N 0.076 114.648 114.554 0.030 0.000 2.843 95 T HA 0.701 5.051 4.350 0.000 0.000 0.302 95 T C -0.515 174.200 174.700 0.025 0.000 1.232 95 T CA -0.443 61.674 62.100 0.028 0.000 1.009 95 T CB 1.442 70.316 68.868 0.009 0.000 1.254 95 T HN 1.157 nan 8.240 nan 0.000 0.504 96 G N 1.466 110.280 108.800 0.024 0.000 2.370 96 G HA2 0.646 4.606 3.960 0.000 0.000 0.317 96 G HA3 0.646 4.606 3.960 0.000 0.000 0.317 96 G C -0.014 174.886 174.900 0.001 0.000 1.162 96 G CA -0.246 44.864 45.100 0.015 0.000 0.922 96 G HN 0.984 nan 8.290 nan 0.000 0.454 97 A N 2.092 124.892 122.820 -0.033 0.000 2.407 97 A HA 0.511 4.831 4.320 0.000 0.000 0.248 97 A C 1.136 178.675 177.584 -0.074 0.000 1.082 97 A CA -0.244 51.742 52.037 -0.086 0.000 0.785 97 A CB 0.208 19.131 19.000 -0.127 0.000 1.020 97 A HN 1.294 nan 8.150 nan 0.000 0.489 98 I N -2.089 118.413 120.570 -0.113 0.000 4.154 98 I HA 0.224 4.394 4.170 0.000 0.000 0.334 98 I C -0.017 176.050 176.117 -0.083 0.000 1.371 98 I CA -0.308 60.948 61.300 -0.073 0.000 1.110 98 I CB 0.175 38.120 38.000 -0.091 0.000 1.085 98 I HN 0.344 nan 8.210 nan 0.000 0.398 99 Q N 3.025 122.727 119.800 -0.162 0.000 2.241 99 Q HA 0.351 4.691 4.340 0.000 0.000 0.254 99 Q C -1.788 174.083 176.000 -0.215 0.000 0.917 99 Q CA -2.085 53.603 55.803 -0.191 0.000 0.919 99 Q CB 1.619 30.140 28.738 -0.361 0.000 1.237 99 Q HN 0.069 nan 8.270 nan 0.000 0.434 100 P HA -0.141 nan 4.420 nan 0.000 0.226 100 P C 0.734 178.014 177.300 -0.033 0.000 1.153 100 P CA 1.346 64.426 63.100 -0.034 0.000 0.777 100 P CB 0.148 31.867 31.700 0.031 0.000 0.794 101 H N -1.388 117.649 119.070 -0.055 0.000 2.548 101 H HA 0.237 4.793 4.556 0.000 0.000 0.265 101 H C 0.663 175.939 175.328 -0.087 0.000 0.969 101 H CA -0.300 55.720 56.048 -0.046 0.000 1.155 101 H CB -0.441 29.303 29.762 -0.030 0.000 1.394 101 H HN 0.118 nan 8.280 nan 0.000 0.570 102 I N 3.106 123.342 120.570 -0.557 0.000 2.342 102 I HA 0.065 4.235 4.170 0.000 0.000 0.291 102 I C -0.172 175.853 176.117 -0.155 0.000 1.010 102 I CA -0.392 60.635 61.300 -0.455 0.000 1.308 102 I CB 0.890 38.519 38.000 -0.618 0.000 1.400 102 I HN 0.114 nan 8.210 nan 0.000 0.488 103 N N 4.818 123.510 118.700 -0.014 0.000 2.443 103 N HA 0.332 5.072 4.740 0.000 0.000 0.293 103 N C -0.656 174.869 175.510 0.025 0.000 1.159 103 N CA -0.596 52.464 53.050 0.017 0.000 0.904 103 N CB 2.128 40.646 38.487 0.053 0.000 1.214 103 N HN 0.153 nan 8.380 nan 0.000 0.513 104 V N 0.855 120.782 119.914 0.022 0.000 2.557 104 V HA 0.258 4.378 4.120 0.000 0.000 0.301 104 V C 1.540 177.663 176.094 0.048 0.000 1.026 104 V CA 1.170 63.487 62.300 0.029 0.000 1.137 104 V CB -0.038 31.800 31.823 0.026 0.000 0.917 104 V HN 1.071 nan 8.190 nan 0.000 0.484 105 G N 3.638 112.473 108.800 0.058 0.000 2.259 105 G HA2 -0.175 3.785 3.960 0.000 0.000 0.217 105 G HA3 -0.175 3.785 3.960 0.000 0.000 0.217 105 G C -0.064 174.892 174.900 0.093 0.000 1.001 105 G CA -0.065 45.090 45.100 0.091 0.000 0.627 105 G HN 0.663 nan 8.290 nan 0.000 0.501 106 D N 0.478 120.922 120.400 0.074 0.000 2.382 106 D HA 0.472 5.112 4.640 0.000 0.000 0.240 106 D C 0.493 176.808 176.300 0.026 0.000 1.146 106 D CA 0.137 54.179 54.000 0.070 0.000 0.897 106 D CB 1.705 42.618 40.800 0.189 0.000 1.197 106 D HN 0.231 nan 8.370 nan 0.000 0.432 107 V N 2.312 122.207 119.914 -0.032 0.000 2.435 107 V HA 0.313 4.433 4.120 0.000 0.000 0.290 107 V C 0.050 176.143 176.094 -0.001 0.000 1.030 107 V CA -0.737 61.526 62.300 -0.062 0.000 0.881 107 V CB 1.200 32.920 31.823 -0.172 0.000 0.983 107 V HN 0.270 nan 8.190 nan 0.000 0.445 108 L N 5.493 126.722 121.223 0.010 0.000 2.287 108 L HA 0.600 4.940 4.340 0.000 0.000 0.287 108 L C -0.553 176.315 176.870 -0.002 0.000 1.022 108 L CA -0.752 54.105 54.840 0.028 0.000 0.814 108 L CB 1.753 43.824 42.059 0.020 0.000 1.217 108 L HN 0.320 nan 8.230 nan 0.000 0.420 109 V N 2.083 121.995 119.914 -0.002 0.000 2.394 109 V HA 0.300 4.420 4.120 0.000 0.000 0.282 109 V C 0.358 176.447 176.094 -0.008 0.000 1.031 109 V CA -0.314 61.976 62.300 -0.015 0.000 0.881 109 V CB 1.686 33.491 31.823 -0.030 0.000 0.982 109 V HN 0.738 nan 8.190 nan 0.000 0.451 110 T N 3.455 118.001 114.554 -0.013 0.000 2.744 110 T HA 0.241 4.591 4.350 0.000 0.000 0.291 110 T C 1.264 175.959 174.700 -0.008 0.000 0.957 110 T CA 0.041 62.132 62.100 -0.014 0.000 1.002 110 T CB 1.332 70.188 68.868 -0.020 0.000 0.919 110 T HN 0.946 nan 8.240 nan 0.000 0.468 111 T N 0.807 115.359 114.554 -0.003 0.000 2.894 111 T HA 0.480 4.830 4.350 0.000 0.000 0.258 111 T C 0.785 175.491 174.700 0.010 0.000 1.043 111 T CA 0.294 62.400 62.100 0.010 0.000 1.141 111 T CB 0.149 69.029 68.868 0.021 0.000 0.873 111 T HN 0.760 nan 8.240 nan 0.000 0.449 112 A N -0.094 122.722 122.820 -0.006 0.000 2.586 112 A HA 0.704 5.024 4.320 0.000 0.000 0.290 112 A C -1.140 176.424 177.584 -0.034 0.000 1.086 112 A CA -0.832 51.199 52.037 -0.010 0.000 0.665 112 A CB 1.252 20.247 19.000 -0.009 0.000 1.279 112 A HN 0.191 nan 8.150 nan 0.000 0.423 113 S N -0.517 115.161 115.700 -0.036 0.000 2.542 113 S HA 0.576 5.046 4.470 0.000 0.000 0.293 113 S C -0.589 173.955 174.600 -0.093 0.000 1.089 113 S CA -0.498 57.660 58.200 -0.070 0.000 0.961 113 S CB 1.727 64.895 63.200 -0.053 0.000 1.062 113 S HN 0.911 nan 8.310 nan 0.000 0.483 114 V N 3.474 123.278 119.914 -0.184 0.000 2.446 114 V HA 0.164 4.284 4.120 0.000 0.000 0.276 114 V C 0.663 176.673 176.094 -0.140 0.000 1.030 114 V CA 0.064 62.217 62.300 -0.244 0.000 1.033 114 V CB -0.230 31.236 31.823 -0.595 0.000 0.993 114 V HN 0.681 nan 8.190 nan 0.000 0.477 115 R N 5.534 126.010 120.500 -0.040 0.000 2.609 115 R HA 0.258 4.598 4.340 0.000 0.000 0.271 115 R C -0.008 176.336 176.300 0.074 0.000 1.403 115 R CA -0.050 56.066 56.100 0.027 0.000 1.138 115 R CB -0.034 30.306 30.300 0.067 0.000 1.142 115 R HN 0.670 nan 8.270 nan 0.000 0.559 116 L N 2.729 123.998 121.223 0.078 0.000 2.978 116 L HA 0.168 4.508 4.340 0.000 0.000 0.239 116 L C 0.143 177.102 176.870 0.149 0.000 1.293 116 L CA -0.324 54.629 54.840 0.188 0.000 1.085 116 L CB -0.629 41.586 42.059 0.260 0.000 1.432 116 L HN 0.514 nan 8.230 nan 0.000 0.512 117 D N -1.449 119.015 120.400 0.107 0.000 2.497 117 D HA 0.306 4.946 4.640 0.000 0.000 0.243 117 D C 0.693 177.040 176.300 0.079 0.000 1.039 117 D CA -0.385 53.660 54.000 0.075 0.000 1.052 117 D CB 1.990 42.818 40.800 0.046 0.000 1.344 117 D HN -0.049 nan 8.370 nan 0.000 0.553 118 G N -0.754 108.074 108.800 0.046 0.000 2.576 118 G HA2 0.175 4.135 3.960 0.000 0.000 0.210 118 G HA3 0.175 4.135 3.960 0.000 0.000 0.210 118 G C 1.350 176.241 174.900 -0.015 0.000 1.143 118 G CA 0.689 45.813 45.100 0.039 0.000 0.819 118 G HN 0.613 nan 8.290 nan 0.000 0.534 119 A N 1.759 124.530 122.820 -0.082 0.000 1.933 119 A HA -0.036 4.284 4.320 0.000 0.000 0.218 119 A C 2.704 180.391 177.584 0.171 0.000 1.175 119 A CA 2.492 54.456 52.037 -0.121 0.000 0.628 119 A CB -0.791 18.198 19.000 -0.017 0.000 0.814 119 A HN 0.755 nan 8.150 nan 0.000 0.444 120 S N 0.400 116.202 115.700 0.171 0.000 2.387 120 S HA -0.183 4.287 4.470 0.000 0.000 0.230 120 S C 1.807 176.560 174.600 0.255 0.000 1.035 120 S CA 1.639 59.973 58.200 0.223 0.000 1.014 120 S CB -0.867 62.407 63.200 0.124 0.000 0.836 120 S HN 0.480 nan 8.310 nan 0.000 0.466 121 L N 0.771 122.124 121.223 0.215 0.000 2.191 121 L HA -0.073 4.267 4.340 0.000 0.000 0.212 121 L C 2.573 179.547 176.870 0.173 0.000 1.103 121 L CA 1.445 56.399 54.840 0.190 0.000 0.769 121 L CB -0.831 41.341 42.059 0.189 0.000 0.908 121 L HN 0.515 nan 8.230 nan 0.000 0.438 122 H N -1.625 117.408 119.070 -0.062 0.000 2.559 122 H HA -0.036 4.520 4.556 0.000 0.000 0.273 122 H C 1.478 176.499 175.328 -0.512 0.000 1.000 122 H CA 0.698 56.567 56.048 -0.299 0.000 1.195 122 H CB 0.315 29.829 29.762 -0.413 0.000 1.368 122 H HN 0.347 nan 8.280 nan 0.000 0.592 123 F N -0.255 119.718 119.950 0.038 0.000 2.637 123 F HA 0.421 4.948 4.527 0.000 0.000 0.284 123 F C 0.912 176.623 175.800 -0.148 0.000 1.105 123 F CA 0.084 58.046 58.000 -0.064 0.000 1.356 123 F CB 0.973 39.918 39.000 -0.092 0.000 1.096 123 F HN -0.033 nan 8.300 nan 0.000 0.616 124 A N 0.205 123.049 122.820 0.039 0.000 2.589 124 A HA 0.588 4.908 4.320 0.000 0.000 0.296 124 A C -2.793 174.816 177.584 0.042 0.000 1.062 124 A CA -1.388 50.604 52.037 -0.074 0.000 0.686 124 A CB 0.553 19.319 19.000 -0.390 0.000 1.282 124 A HN -0.184 nan 8.150 nan 0.000 0.404 125 P HA 0.093 nan 4.420 nan 0.000 0.270 125 P C 0.867 178.251 177.300 0.141 0.000 1.223 125 P CA -0.236 62.919 63.100 0.091 0.000 0.785 125 P CB 0.672 32.422 31.700 0.084 0.000 0.923 126 L N 1.759 123.052 121.223 0.117 0.000 2.127 126 L HA -0.198 4.142 4.340 0.000 0.000 0.211 126 L C 2.260 179.210 176.870 0.133 0.000 1.089 126 L CA 1.829 56.743 54.840 0.124 0.000 0.757 126 L CB -1.204 40.914 42.059 0.099 0.000 0.899 126 L HN 0.443 nan 8.230 nan 0.000 0.434 127 E N -0.962 119.314 120.200 0.126 0.000 2.338 127 E HA -0.251 4.099 4.350 0.000 0.000 0.197 127 E C 0.738 177.412 176.600 0.124 0.000 1.007 127 E CA 0.153 56.616 56.400 0.105 0.000 0.849 127 E CB -0.763 28.986 29.700 0.083 0.000 0.774 127 E HN 0.442 nan 8.360 nan 0.000 0.506 128 F N 4.226 124.199 119.950 0.038 0.000 2.456 128 F HA 0.201 4.728 4.527 0.000 0.000 0.358 128 F C -1.967 173.851 175.800 0.031 0.000 1.095 128 F CA -2.598 55.423 58.000 0.035 0.000 1.216 128 F CB 0.735 39.761 39.000 0.044 0.000 1.125 128 F HN -0.169 nan 8.300 nan 0.000 0.549 129 P HA 0.105 nan 4.420 nan 0.000 0.276 129 P C -1.069 176.268 177.300 0.062 0.000 1.243 129 P CA -0.287 62.746 63.100 -0.112 0.000 0.768 129 P CB 1.142 32.702 31.700 -0.234 0.000 0.856 130 A N 4.232 127.113 122.820 0.103 0.000 3.048 130 A HA 0.226 4.546 4.320 0.000 0.000 0.264 130 A C 0.333 177.952 177.584 0.058 0.000 1.796 130 A CA -0.278 51.825 52.037 0.111 0.000 1.445 130 A CB -1.000 18.039 19.000 0.065 0.000 1.074 130 A HN 0.482 nan 8.150 nan 0.000 0.621 131 V N 1.919 121.873 119.914 0.066 0.000 2.427 131 V HA 0.696 4.816 4.120 0.000 0.000 0.286 131 V C 0.582 176.709 176.094 0.055 0.000 1.034 131 V CA -0.275 62.047 62.300 0.036 0.000 0.893 131 V CB 1.191 33.016 31.823 0.002 0.000 0.982 131 V HN 0.911 nan 8.190 nan 0.000 0.452 132 A N 4.451 127.297 122.820 0.044 0.000 2.386 132 A HA 0.357 4.677 4.320 0.000 0.000 0.248 132 A C 0.158 177.785 177.584 0.072 0.000 1.082 132 A CA 0.016 52.081 52.037 0.047 0.000 0.789 132 A CB 0.086 19.102 19.000 0.027 0.000 1.025 132 A HN 1.087 nan 8.150 nan 0.000 0.490 133 D N 0.324 120.768 120.400 0.073 0.000 2.424 133 D HA 0.110 4.750 4.640 0.000 0.000 0.244 133 D C 0.665 177.030 176.300 0.108 0.000 1.134 133 D CA -0.089 53.971 54.000 0.100 0.000 0.881 133 D CB 0.163 41.015 40.800 0.087 0.000 1.191 133 D HN 0.410 nan 8.370 nan 0.000 0.445 134 F N 2.859 122.818 119.950 0.015 0.000 2.134 134 F HA -0.107 4.420 4.527 0.000 0.000 0.299 134 F C 1.889 177.694 175.800 0.009 0.000 1.097 134 F CA 1.425 59.430 58.000 0.009 0.000 1.264 134 F CB 0.081 39.084 39.000 0.006 0.000 1.001 134 F HN 0.547 nan 8.300 nan 0.000 0.479 135 E N -0.528 119.678 120.200 0.011 0.000 2.077 135 E HA -0.246 4.104 4.350 0.000 0.000 0.193 135 E C 2.326 178.849 176.600 -0.128 0.000 0.989 135 E CA 1.628 57.978 56.400 -0.083 0.000 0.800 135 E CB -0.416 29.304 29.700 0.034 0.000 0.746 135 E HN 0.462 nan 8.360 nan 0.000 0.452 136 C N 0.149 119.409 119.300 -0.068 0.000 2.453 136 C HA -0.100 4.360 4.460 0.000 0.000 0.277 136 C C 2.838 177.770 174.990 -0.097 0.000 1.262 136 C CA 1.110 60.094 59.018 -0.056 0.000 1.718 136 C CB -0.958 26.778 27.740 -0.007 0.000 2.031 136 C HN 0.512 nan 8.230 nan 0.000 0.480 137 T N 0.577 115.056 114.554 -0.126 0.000 2.720 137 T HA -0.180 4.170 4.350 0.000 0.000 0.268 137 T C 1.802 176.378 174.700 -0.206 0.000 1.037 137 T CA 2.207 64.222 62.100 -0.142 0.000 1.144 137 T CB -0.575 68.217 68.868 -0.127 0.000 0.864 137 T HN 0.582 nan 8.240 nan 0.000 0.444 138 T N 1.894 116.237 114.554 -0.351 0.000 2.720 138 T HA -0.066 4.284 4.350 0.000 0.000 0.268 138 T C 2.382 176.970 174.700 -0.186 0.000 1.037 138 T CA 1.249 63.146 62.100 -0.338 0.000 1.144 138 T CB -0.573 67.990 68.868 -0.508 0.000 0.864 138 T HN 0.451 nan 8.240 nan 0.000 0.444 139 A N 0.938 123.667 122.820 -0.151 0.000 1.902 139 A HA -0.005 4.315 4.320 0.000 0.000 0.217 139 A C 2.300 179.837 177.584 -0.077 0.000 1.181 139 A CA 1.277 53.258 52.037 -0.093 0.000 0.623 139 A CB -0.808 18.150 19.000 -0.070 0.000 0.818 139 A HN 0.473 nan 8.150 nan 0.000 0.443 140 L N -0.831 120.344 121.223 -0.080 0.000 2.027 140 L HA -0.139 4.201 4.340 0.000 0.000 0.206 140 L C 2.558 179.386 176.870 -0.070 0.000 1.074 140 L CA 1.028 55.829 54.840 -0.065 0.000 0.745 140 L CB -0.548 41.477 42.059 -0.057 0.000 0.898 140 L HN 0.233 nan 8.230 nan 0.000 0.433 141 V N -0.136 119.728 119.914 -0.083 0.000 2.287 141 V HA -0.320 3.800 4.120 0.000 0.000 0.248 141 V C 2.401 178.454 176.094 -0.070 0.000 1.053 141 V CA 1.974 64.228 62.300 -0.077 0.000 1.027 141 V CB -0.406 31.367 31.823 -0.084 0.000 0.646 141 V HN 0.445 nan 8.190 nan 0.000 0.447 142 E N -0.339 119.818 120.200 -0.071 0.000 2.072 142 E HA -0.129 4.221 4.350 0.000 0.000 0.190 142 E C 2.331 178.903 176.600 -0.046 0.000 0.982 142 E CA 1.120 57.487 56.400 -0.056 0.000 0.803 142 E CB -0.335 29.332 29.700 -0.055 0.000 0.755 142 E HN 0.589 nan 8.360 nan 0.000 0.453 143 A N 1.360 124.151 122.820 -0.048 0.000 1.908 143 A HA -0.205 4.115 4.320 0.000 0.000 0.218 143 A C 2.370 179.929 177.584 -0.041 0.000 1.181 143 A CA 1.907 53.921 52.037 -0.038 0.000 0.627 143 A CB -0.751 18.227 19.000 -0.037 0.000 0.818 143 A HN 0.322 nan 8.150 nan 0.000 0.445 144 A N -0.717 122.068 122.820 -0.057 0.000 1.930 144 A HA -0.139 4.181 4.320 0.000 0.000 0.217 144 A C 2.114 179.659 177.584 -0.064 0.000 1.175 144 A CA 1.978 53.969 52.037 -0.076 0.000 0.627 144 A CB -0.395 18.547 19.000 -0.097 0.000 0.815 144 A HN 0.543 nan 8.150 nan 0.000 0.443 145 K N 0.185 120.553 120.400 -0.053 0.000 2.057 145 K HA -0.129 4.191 4.320 0.000 0.000 0.206 145 K C 2.334 178.919 176.600 -0.025 0.000 1.050 145 K CA 1.589 57.851 56.287 -0.042 0.000 0.935 145 K CB -0.157 32.320 32.500 -0.039 0.000 0.715 145 K HN 0.612 nan 8.250 nan 0.000 0.439 146 S N 0.646 116.333 115.700 -0.022 0.000 2.453 146 S HA -0.114 4.356 4.470 0.000 0.000 0.231 146 S C 1.774 176.374 174.600 0.000 0.000 1.005 146 S CA 0.938 59.131 58.200 -0.011 0.000 0.949 146 S CB -0.460 62.732 63.200 -0.012 0.000 0.774 146 S HN 0.476 nan 8.310 nan 0.000 0.510 147 I N -2.010 118.564 120.570 0.006 0.000 3.883 147 I HA 0.583 4.753 4.170 0.000 0.000 0.326 147 I C 1.403 177.556 176.117 0.059 0.000 1.283 147 I CA 0.403 61.725 61.300 0.036 0.000 1.161 147 I CB -0.138 37.896 38.000 0.056 0.000 1.012 147 I HN 0.318 nan 8.210 nan 0.000 0.421 148 G N 1.148 109.964 108.800 0.026 0.000 2.179 148 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 148 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 148 G C 0.590 175.508 174.900 0.030 0.000 0.977 148 G CA 0.016 45.132 45.100 0.027 0.000 0.641 148 G HN 1.028 nan 8.290 nan 0.000 0.533 149 A N 0.460 123.281 122.820 0.001 0.000 2.531 149 A HA 0.553 4.873 4.320 0.000 0.000 0.236 149 A C 1.069 178.591 177.584 -0.104 0.000 1.062 149 A CA 1.490 53.466 52.037 -0.103 0.000 0.760 149 A CB 0.193 18.927 19.000 -0.443 0.000 0.995 149 A HN 1.875 nan 8.150 nan 0.000 0.501 150 T N 1.533 116.036 114.554 -0.084 0.000 2.727 150 T HA 0.493 4.843 4.350 0.000 0.000 0.295 150 T C 0.038 174.601 174.700 -0.228 0.000 0.915 150 T CA 0.017 62.042 62.100 -0.124 0.000 1.066 150 T CB -0.333 68.500 68.868 -0.059 0.000 0.891 150 T HN 0.577 nan 8.240 nan 0.000 0.516 151 T N 5.355 119.719 114.554 -0.317 0.000 2.863 151 T HA 0.461 4.811 4.350 0.000 0.000 0.285 151 T C -0.887 173.521 174.700 -0.487 0.000 1.009 151 T CA -0.743 61.174 62.100 -0.306 0.000 0.989 151 T CB 0.909 69.674 68.868 -0.172 0.000 1.004 151 T HN 0.710 nan 8.240 nan 0.000 0.455 152 H N 0.909 119.968 119.070 -0.017 0.000 2.529 152 H HA 0.544 5.100 4.556 0.000 0.000 0.348 152 H C -1.037 174.285 175.328 -0.010 0.000 1.079 152 H CA -0.544 55.506 56.048 0.003 0.000 1.198 152 H CB 1.811 31.582 29.762 0.015 0.000 1.521 152 H HN 0.252 nan 8.280 nan 0.000 0.514 153 V N 2.425 122.400 119.914 0.102 0.000 2.384 153 V HA 0.698 4.818 4.120 0.000 0.000 0.287 153 V C 0.520 176.646 176.094 0.052 0.000 1.020 153 V CA -0.203 62.126 62.300 0.049 0.000 0.850 153 V CB 1.333 33.167 31.823 0.018 0.000 0.987 153 V HN 1.086 nan 8.190 nan 0.000 0.436 154 G N 3.192 112.010 108.800 0.029 0.000 2.348 154 G HA2 0.431 4.391 3.960 0.000 0.000 0.296 154 G HA3 0.431 4.391 3.960 0.000 0.000 0.296 154 G C -1.385 173.510 174.900 -0.009 0.000 1.258 154 G CA -0.492 44.618 45.100 0.017 0.000 0.868 154 G HN 0.462 nan 8.290 nan 0.000 0.488 155 V N 0.567 120.468 119.914 -0.023 0.000 2.649 155 V HA 0.602 4.722 4.120 0.000 0.000 0.292 155 V C 0.417 176.454 176.094 -0.094 0.000 1.055 155 V CA 0.053 62.321 62.300 -0.054 0.000 1.023 155 V CB 1.372 33.162 31.823 -0.056 0.000 0.992 155 V HN 0.761 nan 8.190 nan 0.000 0.480 156 T N 3.282 117.766 114.554 -0.117 0.000 2.856 156 T HA 0.641 4.991 4.350 0.000 0.000 0.283 156 T C -0.112 174.447 174.700 -0.235 0.000 1.008 156 T CA -0.266 61.739 62.100 -0.157 0.000 0.997 156 T CB 1.617 70.426 68.868 -0.099 0.000 0.992 156 T HN 0.924 nan 8.240 nan 0.000 0.454 157 A N 2.242 124.857 122.820 -0.342 0.000 2.309 157 A HA 0.608 4.928 4.320 0.000 0.000 0.290 157 A C 0.362 177.872 177.584 -0.124 0.000 1.206 157 A CA -0.408 51.385 52.037 -0.407 0.000 0.850 157 A CB 0.328 18.880 19.000 -0.747 0.000 1.118 157 A HN 0.627 nan 8.150 nan 0.000 0.523 158 S N 2.114 117.761 115.700 -0.088 0.000 2.520 158 S HA 0.524 4.994 4.470 0.000 0.000 0.324 158 S C -0.105 174.506 174.600 0.020 0.000 1.069 158 S CA -0.313 57.879 58.200 -0.013 0.000 1.121 158 S CB 0.364 63.548 63.200 -0.026 0.000 0.971 158 S HN 1.046 nan 8.310 nan 0.000 0.463 159 S N 3.388 119.105 115.700 0.027 0.000 2.501 159 S HA 0.374 4.844 4.470 0.000 0.000 0.301 159 S C 0.466 175.053 174.600 -0.022 0.000 1.096 159 S CA -0.594 57.604 58.200 -0.004 0.000 1.063 159 S CB 1.288 64.424 63.200 -0.107 0.000 1.042 159 S HN 0.690 nan 8.310 nan 0.000 0.494 160 D N 1.983 122.378 120.400 -0.008 0.000 2.348 160 D HA 0.085 4.725 4.640 0.000 0.000 0.216 160 D C 0.807 177.096 176.300 -0.018 0.000 0.970 160 D CA 1.010 55.010 54.000 -0.000 0.000 0.889 160 D CB 0.124 40.941 40.800 0.028 0.000 0.912 160 D HN 0.738 nan 8.370 nan 0.000 0.524 161 T N -3.676 110.834 114.554 -0.074 0.000 2.924 161 T HA 0.301 4.651 4.350 0.000 0.000 0.291 161 T C 0.530 175.174 174.700 -0.094 0.000 1.045 161 T CA -0.891 61.177 62.100 -0.053 0.000 1.015 161 T CB 1.346 70.169 68.868 -0.074 0.000 1.103 161 T HN -0.105 nan 8.240 nan 0.000 0.496 162 F N -0.165 119.666 119.950 -0.198 0.000 2.473 162 F HA 0.216 4.743 4.527 0.000 0.000 0.294 162 F C 0.936 176.416 175.800 -0.533 0.000 1.103 162 F CA 0.579 58.351 58.000 -0.381 0.000 1.442 162 F CB -0.020 38.707 39.000 -0.455 0.000 1.097 162 F HN 0.661 nan 8.300 nan 0.000 0.547 163 Y N 0.706 120.974 120.300 -0.053 0.000 2.344 163 Y HA 0.167 4.717 4.550 0.000 0.000 0.261 163 Y C -0.463 175.266 175.900 -0.285 0.000 1.080 163 Y CA 0.399 58.421 58.100 -0.130 0.000 1.151 163 Y CB -1.979 36.490 38.460 0.014 0.000 1.059 163 Y HN -0.225 nan 8.280 nan 0.000 0.490 164 P HA -0.085 nan 4.420 nan 0.000 0.217 164 P C 1.490 178.509 177.300 -0.468 0.000 1.150 164 P CA 2.205 65.163 63.100 -0.237 0.000 0.832 164 P CB -0.204 31.416 31.700 -0.134 0.000 0.787 165 G N -0.183 108.223 108.800 -0.658 0.000 2.509 165 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 165 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 165 G C 1.370 175.826 174.900 -0.740 0.000 1.124 165 G CA 0.237 44.663 45.100 -1.124 0.000 0.776 165 G HN 0.362 nan 8.290 nan 0.000 0.547 166 Q N -0.482 118.868 119.800 -0.749 0.000 2.204 166 Q HA 0.194 4.534 4.340 0.000 0.000 0.209 166 Q C 0.031 175.670 176.000 -0.602 0.000 0.861 166 Q CA -0.308 54.802 55.803 -1.155 0.000 0.971 166 Q CB 0.379 28.350 28.738 -1.278 0.000 1.095 166 Q HN 0.537 nan 8.270 nan 0.000 0.486 167 E N 1.475 121.457 120.200 -0.364 0.000 2.238 167 E HA -0.249 4.101 4.350 0.000 0.000 0.219 167 E C -0.805 175.639 176.600 -0.261 0.000 1.275 167 E CA 0.215 56.458 56.400 -0.262 0.000 0.714 167 E CB -0.355 29.340 29.700 -0.009 0.000 1.154 167 E HN 0.328 nan 8.360 nan 0.000 0.363 168 R N -0.132 120.201 120.500 -0.278 0.000 2.308 168 R HA 0.198 4.538 4.340 0.000 0.000 0.305 168 R C 0.319 176.542 176.300 -0.129 0.000 1.053 168 R CA -0.086 55.953 56.100 -0.102 0.000 0.957 168 R CB 0.502 30.776 30.300 -0.043 0.000 1.022 168 R HN 0.198 nan 8.270 nan 0.000 0.461 169 Y N -0.547 119.789 120.300 0.060 0.000 2.430 169 Y HA 0.035 4.585 4.550 0.000 0.000 0.248 169 Y C 0.752 176.684 175.900 0.053 0.000 1.108 169 Y CA -0.134 57.996 58.100 0.051 0.000 1.264 169 Y CB 0.587 39.066 38.460 0.032 0.000 1.172 169 Y HN 0.507 nan 8.280 nan 0.000 0.520 170 D N 1.684 122.213 120.400 0.214 0.000 2.767 170 D HA 0.060 4.700 4.640 0.000 0.000 0.231 170 D C 0.045 176.415 176.300 0.118 0.000 1.105 170 D CA 0.276 54.367 54.000 0.151 0.000 1.024 170 D CB -0.299 40.587 40.800 0.142 0.000 1.123 170 D HN 0.259 nan 8.370 nan 0.000 0.470 171 T N -2.679 111.918 114.554 0.071 0.000 2.888 171 T HA 0.158 4.508 4.350 0.000 0.000 0.288 171 T C 1.051 175.755 174.700 0.007 0.000 1.063 171 T CA -0.852 61.241 62.100 -0.012 0.000 1.010 171 T CB 0.658 69.501 68.868 -0.041 0.000 1.214 171 T HN 0.071 nan 8.240 nan 0.000 0.533 172 Y N 1.620 121.852 120.300 -0.114 0.000 2.114 172 Y HA -0.176 4.374 4.550 0.000 0.000 0.282 172 Y C 2.626 178.505 175.900 -0.035 0.000 1.165 172 Y CA 2.758 60.814 58.100 -0.073 0.000 1.148 172 Y CB -0.484 37.920 38.460 -0.092 0.000 0.972 172 Y HN 0.750 nan 8.280 nan 0.000 0.504 173 S N -1.423 114.196 115.700 -0.134 0.000 2.470 173 S HA 0.222 4.692 4.470 0.000 0.000 0.222 173 S C 1.835 176.385 174.600 -0.083 0.000 1.024 173 S CA 0.486 58.573 58.200 -0.189 0.000 0.931 173 S CB -0.361 62.838 63.200 -0.002 0.000 0.791 173 S HN 1.032 nan 8.310 nan 0.000 0.513 174 G N 2.230 111.026 108.800 -0.006 0.000 2.168 174 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 174 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 174 G C -0.007 174.991 174.900 0.164 0.000 0.997 174 G CA 0.466 45.615 45.100 0.082 0.000 0.708 174 G HN 0.987 nan 8.290 nan 0.000 0.520 175 R N -1.569 118.993 120.500 0.103 0.000 2.854 175 R HA 0.835 5.175 4.340 0.000 0.000 0.271 175 R C -0.984 175.335 176.300 0.032 0.000 0.996 175 R CA -1.113 55.068 56.100 0.134 0.000 0.961 175 R CB 2.239 32.596 30.300 0.095 0.000 1.182 175 R HN 0.196 nan 8.270 nan 0.000 0.479 176 V N 2.268 122.201 119.914 0.031 0.000 2.487 176 V HA 0.206 4.326 4.120 0.000 0.000 0.298 176 V C 0.110 176.259 176.094 0.091 0.000 1.028 176 V CA -1.074 61.198 62.300 -0.045 0.000 0.860 176 V CB 1.830 33.493 31.823 -0.267 0.000 0.991 176 V HN 0.673 nan 8.190 nan 0.000 0.427 177 V N 6.259 126.250 119.914 0.129 0.000 2.843 177 V HA -0.053 4.067 4.120 0.000 0.000 0.305 177 V C 1.954 178.155 176.094 0.178 0.000 1.120 177 V CA 1.059 63.458 62.300 0.166 0.000 1.254 177 V CB 0.686 32.636 31.823 0.212 0.000 0.901 177 V HN 1.005 nan 8.190 nan 0.000 0.503 178 R N 3.725 124.302 120.500 0.128 0.000 2.113 178 R HA -0.265 4.075 4.340 0.000 0.000 0.244 178 R C 1.975 178.313 176.300 0.063 0.000 1.142 178 R CA 2.738 58.892 56.100 0.090 0.000 0.953 178 R CB -0.633 29.707 30.300 0.066 0.000 0.860 178 R HN 1.005 nan 8.270 nan 0.000 0.438 179 H N -0.841 118.204 119.070 -0.042 0.000 2.394 179 H HA -0.177 4.379 4.556 0.000 0.000 0.297 179 H C 1.189 176.319 175.328 -0.328 0.000 1.113 179 H CA 2.531 58.450 56.048 -0.215 0.000 1.277 179 H CB -0.215 29.351 29.762 -0.327 0.000 1.370 179 H HN 0.305 nan 8.280 nan 0.000 0.506 180 F N -0.195 119.772 119.950 0.029 0.000 2.721 180 F HA 0.211 4.738 4.527 0.000 0.000 0.301 180 F C 0.901 176.682 175.800 -0.033 0.000 1.096 180 F CA -0.264 57.728 58.000 -0.012 0.000 1.308 180 F CB 0.338 39.374 39.000 0.060 0.000 1.086 180 F HN -0.181 nan 8.300 nan 0.000 0.587 181 K N 0.990 121.464 120.400 0.123 0.000 2.430 181 K HA 0.163 4.483 4.320 0.000 0.000 0.280 181 K C 1.109 177.736 176.600 0.046 0.000 1.063 181 K CA 0.917 57.278 56.287 0.123 0.000 1.071 181 K CB 0.019 32.585 32.500 0.111 0.000 0.899 181 K HN 0.410 nan 8.250 nan 0.000 0.473 182 G N 2.038 110.886 108.800 0.080 0.000 2.162 182 G HA2 -0.343 3.617 3.960 0.000 0.000 0.260 182 G HA3 -0.343 3.617 3.960 0.000 0.000 0.260 182 G C 0.918 175.756 174.900 -0.103 0.000 0.976 182 G CA 0.785 45.885 45.100 0.000 0.000 0.655 182 G HN 0.689 nan 8.290 nan 0.000 0.533 183 S N -0.613 115.030 115.700 -0.095 0.000 2.383 183 S HA 0.001 4.471 4.470 0.000 0.000 0.227 183 S C 2.273 176.642 174.600 -0.384 0.000 1.026 183 S CA 1.697 59.706 58.200 -0.318 0.000 0.981 183 S CB -0.272 62.917 63.200 -0.018 0.000 0.818 183 S HN 0.712 nan 8.310 nan 0.000 0.472 184 M N 1.420 121.041 119.600 0.034 0.000 2.117 184 M HA -0.085 4.395 4.480 0.000 0.000 0.262 184 M C 2.374 178.700 176.300 0.044 0.000 1.065 184 M CA 2.024 57.442 55.300 0.196 0.000 1.114 184 M CB -0.269 32.514 32.600 0.304 0.000 1.361 184 M HN 0.529 nan 8.290 nan 0.000 0.408 185 E N -0.026 120.164 120.200 -0.017 0.000 2.110 185 E HA -0.232 4.118 4.350 0.000 0.000 0.193 185 E C 1.814 178.360 176.600 -0.089 0.000 0.988 185 E CA 1.268 57.648 56.400 -0.033 0.000 0.804 185 E CB 0.013 29.693 29.700 -0.033 0.000 0.745 185 E HN 0.541 nan 8.360 nan 0.000 0.458 186 E N -0.216 119.843 120.200 -0.234 0.000 2.047 186 E HA -0.178 4.172 4.350 0.000 0.000 0.191 186 E C 1.848 178.357 176.600 -0.151 0.000 0.987 186 E CA 1.141 57.361 56.400 -0.299 0.000 0.799 186 E CB -0.284 29.084 29.700 -0.554 0.000 0.752 186 E HN 0.502 nan 8.360 nan 0.000 0.449 187 W N 1.469 122.762 121.300 -0.012 0.000 2.358 187 W HA -0.173 4.487 4.660 0.000 0.000 0.303 187 W C 2.575 179.055 176.519 -0.066 0.000 1.208 187 W CA 0.206 57.519 57.345 -0.054 0.000 1.274 187 W CB -0.246 29.142 29.460 -0.120 0.000 1.138 187 W HN 0.159 nan 8.180 nan 0.000 0.515 188 Q N 0.400 120.291 119.800 0.150 0.000 2.030 188 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 188 Q C 2.529 178.566 176.000 0.062 0.000 0.986 188 Q CA 1.899 57.745 55.803 0.072 0.000 0.843 188 Q CB -0.661 28.103 28.738 0.043 0.000 0.904 188 Q HN 0.327 nan 8.270 nan 0.000 0.420 189 A N 0.568 123.414 122.820 0.043 0.000 1.978 189 A HA -0.171 4.149 4.320 0.000 0.000 0.220 189 A C 1.850 179.464 177.584 0.050 0.000 1.170 189 A CA 1.461 53.517 52.037 0.031 0.000 0.636 189 A CB -0.428 18.574 19.000 0.003 0.000 0.810 189 A HN 0.341 nan 8.150 nan 0.000 0.448 190 M N -1.152 118.500 119.600 0.087 0.000 2.561 190 M HA 0.198 4.678 4.480 0.000 0.000 0.238 190 M C 1.271 177.620 176.300 0.083 0.000 1.131 190 M CA 0.719 56.079 55.300 0.101 0.000 1.046 190 M CB 0.191 32.894 32.600 0.172 0.000 1.532 190 M HN 0.594 nan 8.290 nan 0.000 0.497 191 G N 0.667 109.511 108.800 0.073 0.000 2.148 191 G HA2 -0.212 3.748 3.960 0.000 0.000 0.254 191 G HA3 -0.212 3.748 3.960 0.000 0.000 0.254 191 G C 0.089 175.008 174.900 0.032 0.000 0.981 191 G CA -0.135 44.999 45.100 0.056 0.000 0.670 191 G HN 0.329 nan 8.290 nan 0.000 0.528 192 V N 1.483 121.413 119.914 0.027 0.000 2.617 192 V HA 0.108 4.228 4.120 0.000 0.000 0.304 192 V C 1.929 177.968 176.094 -0.092 0.000 1.040 192 V CA 1.261 63.529 62.300 -0.052 0.000 1.149 192 V CB 1.067 32.829 31.823 -0.101 0.000 0.914 192 V HN 0.417 nan 8.190 nan 0.000 0.487 193 M N 3.150 122.680 119.600 -0.117 0.000 2.236 193 M HA 0.066 4.546 4.480 0.000 0.000 0.266 193 M C 0.665 176.856 176.300 -0.182 0.000 1.070 193 M CA 1.194 56.409 55.300 -0.143 0.000 1.137 193 M CB -0.035 32.498 32.600 -0.111 0.000 1.378 193 M HN 0.976 nan 8.290 nan 0.000 0.426 194 N N -1.931 116.639 118.700 -0.216 0.000 3.127 194 N HA 0.144 4.884 4.740 0.000 0.000 0.239 194 N C -2.017 173.331 175.510 -0.270 0.000 1.407 194 N CA -0.666 52.261 53.050 -0.205 0.000 0.891 194 N CB 1.106 39.529 38.487 -0.107 0.000 1.447 194 N HN -0.109 nan 8.380 nan 0.000 0.507 195 Y N -0.056 120.185 120.300 -0.098 0.000 2.387 195 Y HA 0.505 5.055 4.550 0.000 0.000 0.336 195 Y C 0.350 176.188 175.900 -0.104 0.000 1.067 195 Y CA -0.044 57.983 58.100 -0.121 0.000 1.114 195 Y CB 1.515 39.885 38.460 -0.150 0.000 1.208 195 Y HN 0.818 nan 8.280 nan 0.000 0.458 196 E N -0.054 120.204 120.200 0.096 0.000 2.394 196 E HA 0.482 4.832 4.350 0.000 0.000 0.266 196 E C -1.117 175.501 176.600 0.030 0.000 1.065 196 E CA -0.710 55.717 56.400 0.045 0.000 0.885 196 E CB 1.103 30.818 29.700 0.025 0.000 1.659 196 E HN 0.450 nan 8.360 nan 0.000 0.462 197 M N -0.527 119.087 119.600 0.023 0.000 2.300 197 M HA 0.322 4.802 4.480 0.000 0.000 0.313 197 M C -0.032 176.272 176.300 0.008 0.000 0.988 197 M CA 0.263 55.572 55.300 0.015 0.000 1.012 197 M CB 0.660 33.275 32.600 0.026 0.000 1.586 197 M HN 0.543 nan 8.290 nan 0.000 0.562 198 E N -0.859 119.342 120.200 0.003 0.000 2.500 198 E HA 0.067 4.417 4.350 0.000 0.000 0.217 198 E C 1.819 178.407 176.600 -0.019 0.000 0.848 198 E CA 0.591 56.987 56.400 -0.006 0.000 1.217 198 E CB 0.355 30.055 29.700 -0.002 0.000 1.217 198 E HN 0.296 nan 8.360 nan 0.000 0.573 199 S N 0.872 116.562 115.700 -0.016 0.000 2.382 199 S HA -0.092 4.378 4.470 0.000 0.000 0.228 199 S C 2.219 176.802 174.600 -0.027 0.000 1.027 199 S CA 0.940 59.126 58.200 -0.023 0.000 0.991 199 S CB -0.278 62.910 63.200 -0.021 0.000 0.823 199 S HN 0.226 nan 8.310 nan 0.000 0.469 200 A N 1.959 124.768 122.820 -0.020 0.000 1.865 200 A HA -0.077 4.243 4.320 0.000 0.000 0.217 200 A C 2.478 180.053 177.584 -0.015 0.000 1.191 200 A CA 2.317 54.350 52.037 -0.007 0.000 0.623 200 A CB -1.798 17.205 19.000 0.006 0.000 0.826 200 A HN 0.575 nan 8.150 nan 0.000 0.444 201 T N -0.024 114.514 114.554 -0.028 0.000 2.708 201 T HA -0.133 4.217 4.350 0.000 0.000 0.266 201 T C 1.875 176.475 174.700 -0.167 0.000 1.037 201 T CA 1.520 63.581 62.100 -0.066 0.000 1.146 201 T CB -0.458 68.384 68.868 -0.044 0.000 0.865 201 T HN 0.349 nan 8.240 nan 0.000 0.435 202 L N 1.164 122.303 121.223 -0.140 0.000 1.970 202 L HA -0.048 4.292 4.340 0.000 0.000 0.212 202 L C 2.242 179.005 176.870 -0.177 0.000 1.071 202 L CA 1.752 56.480 54.840 -0.187 0.000 0.751 202 L CB -0.772 41.218 42.059 -0.115 0.000 0.889 202 L HN 0.244 nan 8.230 nan 0.000 0.432 203 L N -1.257 119.912 121.223 -0.089 0.000 2.017 203 L HA -0.213 4.127 4.340 0.000 0.000 0.208 203 L C 2.413 179.267 176.870 -0.027 0.000 1.073 203 L CA 1.854 56.670 54.840 -0.039 0.000 0.745 203 L CB -1.373 40.687 42.059 0.002 0.000 0.894 203 L HN 0.331 nan 8.230 nan 0.000 0.432 204 T N 0.753 115.290 114.554 -0.029 0.000 2.708 204 T HA -0.241 4.109 4.350 0.000 0.000 0.266 204 T C 1.870 176.463 174.700 -0.180 0.000 1.037 204 T CA 2.055 64.153 62.100 -0.004 0.000 1.146 204 T CB -0.299 68.589 68.868 0.033 0.000 0.865 204 T HN 0.463 nan 8.240 nan 0.000 0.435 205 M N 0.168 119.526 119.600 -0.403 0.000 2.213 205 M HA -0.038 4.442 4.480 0.000 0.000 0.263 205 M C 2.237 178.282 176.300 -0.425 0.000 1.062 205 M CA 1.573 56.420 55.300 -0.754 0.000 1.105 205 M CB -1.004 30.626 32.600 -1.616 0.000 1.385 205 M HN 0.188 nan 8.290 nan 0.000 0.417 206 C N 1.151 120.279 119.300 -0.288 0.000 2.486 206 C HA 0.208 4.668 4.460 0.000 0.000 0.279 206 C C 3.271 178.240 174.990 -0.035 0.000 1.302 206 C CA 0.881 59.806 59.018 -0.155 0.000 1.720 206 C CB -1.047 26.626 27.740 -0.112 0.000 2.030 206 C HN 0.769 nan 8.230 nan 0.000 0.490 207 A N 1.031 123.864 122.820 0.022 0.000 1.972 207 A HA -0.136 4.184 4.320 0.000 0.000 0.219 207 A C 2.168 179.847 177.584 0.158 0.000 1.169 207 A CA 2.176 54.308 52.037 0.158 0.000 0.635 207 A CB -0.599 18.592 19.000 0.319 0.000 0.810 207 A HN 0.704 nan 8.150 nan 0.000 0.446 208 S N -1.823 113.845 115.700 -0.054 0.000 2.575 208 S HA 0.138 4.608 4.470 0.000 0.000 0.215 208 S C 0.964 175.522 174.600 -0.070 0.000 0.966 208 S CA 0.303 58.383 58.200 -0.201 0.000 0.911 208 S CB 0.047 62.921 63.200 -0.544 0.000 0.780 208 S HN 0.631 nan 8.310 nan 0.000 0.514 209 Q N 0.499 120.281 119.800 -0.029 0.000 2.110 209 Q HA 0.349 4.689 4.340 0.000 0.000 0.232 209 Q C 0.527 176.547 176.000 0.032 0.000 0.810 209 Q CA -0.048 55.757 55.803 0.003 0.000 1.083 209 Q CB 0.952 29.685 28.738 -0.009 0.000 1.193 209 Q HN 0.616 nan 8.270 nan 0.000 0.471 210 G N 1.684 110.514 108.800 0.049 0.000 2.305 210 G HA2 -0.276 3.684 3.960 0.000 0.000 0.287 210 G HA3 -0.276 3.684 3.960 0.000 0.000 0.287 210 G C -0.206 174.739 174.900 0.076 0.000 1.036 210 G CA 0.365 45.504 45.100 0.064 0.000 0.887 210 G HN 0.286 nan 8.290 nan 0.000 0.505 211 L N -0.528 120.744 121.223 0.083 0.000 2.346 211 L HA 0.554 4.894 4.340 0.000 0.000 0.276 211 L C 0.948 177.902 176.870 0.140 0.000 1.006 211 L CA -1.140 53.783 54.840 0.138 0.000 0.817 211 L CB 1.528 43.701 42.059 0.191 0.000 1.272 211 L HN 0.083 nan 8.230 nan 0.000 0.421 212 R N 2.345 122.936 120.500 0.150 0.000 2.347 212 R HA 0.609 4.949 4.340 0.000 0.000 0.304 212 R C -0.435 175.966 176.300 0.169 0.000 1.072 212 R CA -0.251 55.924 56.100 0.125 0.000 0.980 212 R CB 0.893 31.244 30.300 0.084 0.000 0.986 212 R HN 0.675 nan 8.270 nan 0.000 0.448 213 A N 1.879 124.773 122.820 0.122 0.000 2.414 213 A HA 0.787 5.107 4.320 0.000 0.000 0.306 213 A C -0.471 177.154 177.584 0.068 0.000 1.054 213 A CA -0.622 51.486 52.037 0.118 0.000 0.724 213 A CB 2.139 21.180 19.000 0.069 0.000 1.267 213 A HN 0.746 nan 8.150 nan 0.000 0.418 214 G N -0.195 108.641 108.800 0.060 0.000 2.574 214 G HA2 0.677 4.637 3.960 0.000 0.000 0.299 214 G HA3 0.677 4.637 3.960 0.000 0.000 0.299 214 G C -1.154 173.760 174.900 0.023 0.000 1.298 214 G CA -0.562 44.553 45.100 0.026 0.000 0.952 214 G HN 1.115 nan 8.290 nan 0.000 0.477 215 M N 1.618 121.222 119.600 0.006 0.000 2.271 215 M HA 0.718 5.198 4.480 0.000 0.000 0.285 215 M C -1.902 174.393 176.300 -0.007 0.000 1.059 215 M CA -0.843 54.459 55.300 0.002 0.000 0.940 215 M CB 1.923 34.522 32.600 -0.002 0.000 1.636 215 M HN 0.746 nan 8.290 nan 0.000 0.460 216 V N 3.976 123.887 119.914 -0.006 0.000 2.971 216 V HA 1.048 5.168 4.120 0.000 0.000 0.309 216 V C -1.709 174.380 176.094 -0.009 0.000 1.130 216 V CA 0.216 62.508 62.300 -0.014 0.000 0.964 216 V CB 2.053 33.862 31.823 -0.023 0.000 1.029 216 V HN 1.274 nan 8.190 nan 0.000 0.427 217 A N 3.529 126.342 122.820 -0.011 0.000 2.587 217 A HA 0.926 5.246 4.320 0.000 0.000 0.293 217 A C -0.286 177.295 177.584 -0.006 0.000 1.087 217 A CA -0.158 51.877 52.037 -0.004 0.000 0.692 217 A CB 1.856 20.856 19.000 -0.000 0.000 1.291 217 A HN 1.634 nan 8.150 nan 0.000 0.407 218 G N -0.082 108.721 108.800 0.004 0.000 2.348 218 G HA2 0.532 4.492 3.960 0.000 0.000 0.312 218 G HA3 0.532 4.492 3.960 0.000 0.000 0.312 218 G C -0.531 174.381 174.900 0.018 0.000 1.126 218 G CA -0.354 44.753 45.100 0.013 0.000 0.865 218 G HN 0.924 nan 8.290 nan 0.000 0.474 219 V N 3.369 123.295 119.914 0.021 0.000 2.455 219 V HA 0.148 4.268 4.120 0.000 0.000 0.273 219 V C 1.254 177.363 176.094 0.025 0.000 1.045 219 V CA 0.041 62.351 62.300 0.017 0.000 0.976 219 V CB 0.854 32.682 31.823 0.009 0.000 0.993 219 V HN 0.778 nan 8.190 nan 0.000 0.475 220 I N 3.129 123.715 120.570 0.026 0.000 4.154 220 I HA 0.567 4.737 4.170 0.000 0.000 0.334 220 I C 0.088 176.223 176.117 0.030 0.000 1.371 220 I CA 0.172 61.490 61.300 0.030 0.000 1.110 220 I CB 1.188 39.208 38.000 0.034 0.000 1.085 220 I HN 0.413 nan 8.210 nan 0.000 0.398 221 V N 1.503 121.431 119.914 0.024 0.000 2.924 221 V HA 0.416 4.536 4.120 0.000 0.000 0.300 221 V C -1.759 174.339 176.094 0.007 0.000 1.227 221 V CA -0.536 61.776 62.300 0.021 0.000 0.954 221 V CB 2.254 34.097 31.823 0.034 0.000 1.055 221 V HN 0.349 nan 8.190 nan 0.000 0.429 222 N N 5.335 124.036 118.700 0.003 0.000 2.437 222 N HA 0.351 5.091 4.740 0.000 0.000 0.259 222 N C 0.697 176.210 175.510 0.005 0.000 0.983 222 N CA -0.588 52.456 53.050 -0.010 0.000 0.937 222 N CB 1.537 40.012 38.487 -0.021 0.000 1.122 222 N HN 0.612 nan 8.380 nan 0.000 0.499 223 R N 1.035 121.541 120.500 0.011 0.000 2.285 223 R HA -0.048 4.292 4.340 0.000 0.000 0.213 223 R C 1.389 177.710 176.300 0.035 0.000 1.068 223 R CA 0.880 57.000 56.100 0.033 0.000 1.004 223 R CB -0.697 29.644 30.300 0.069 0.000 0.873 223 R HN 0.665 nan 8.270 nan 0.000 0.467 224 T N -2.648 111.918 114.554 0.019 0.000 3.160 224 T HA 0.012 4.362 4.350 0.000 0.000 0.257 224 T C 1.429 176.142 174.700 0.021 0.000 1.147 224 T CA 0.587 62.700 62.100 0.021 0.000 1.064 224 T CB 0.196 69.070 68.868 0.009 0.000 0.949 224 T HN 0.295 nan 8.240 nan 0.000 0.526 225 Q N -0.199 119.614 119.800 0.021 0.000 2.620 225 Q HA 0.306 4.646 4.340 0.000 0.000 0.232 225 Q C 0.352 176.369 176.000 0.027 0.000 0.836 225 Q CA 0.053 55.869 55.803 0.021 0.000 0.938 225 Q CB 0.682 29.430 28.738 0.017 0.000 1.242 225 Q HN 0.474 nan 8.270 nan 0.000 0.624 226 Q N -0.262 119.557 119.800 0.030 0.000 2.484 226 Q HA 0.292 4.632 4.340 0.000 0.000 0.285 226 Q C -0.049 175.975 176.000 0.041 0.000 1.097 226 Q CA -0.316 55.510 55.803 0.038 0.000 0.802 226 Q CB 2.267 31.028 28.738 0.039 0.000 1.444 226 Q HN 0.054 nan 8.270 nan 0.000 0.429 227 E N 0.073 120.304 120.200 0.052 0.000 2.127 227 E HA 0.081 4.431 4.350 0.000 0.000 0.191 227 E C 0.022 176.655 176.600 0.054 0.000 0.964 227 E CA 0.588 57.014 56.400 0.044 0.000 0.832 227 E CB 0.620 30.365 29.700 0.076 0.000 0.790 227 E HN 0.334 nan 8.360 nan 0.000 0.465 228 I N 2.293 122.918 120.570 0.091 0.000 2.404 228 I HA 0.286 4.456 4.170 0.000 0.000 0.293 228 I C -2.326 173.843 176.117 0.086 0.000 0.992 228 I CA -3.040 58.333 61.300 0.123 0.000 1.149 228 I CB 0.896 38.983 38.000 0.145 0.000 1.315 228 I HN -0.193 nan 8.210 nan 0.000 0.446 229 P HA 0.112 nan 4.420 nan 0.000 0.270 229 P C -0.679 176.649 177.300 0.047 0.000 1.223 229 P CA -0.212 62.924 63.100 0.060 0.000 0.785 229 P CB 0.445 32.182 31.700 0.061 0.000 0.923 230 N N 0.529 119.250 118.700 0.035 0.000 2.498 230 N HA 0.222 4.962 4.740 0.000 0.000 0.287 230 N C 0.959 176.482 175.510 0.022 0.000 1.097 230 N CA -0.383 52.683 53.050 0.027 0.000 0.973 230 N CB 1.122 39.623 38.487 0.023 0.000 1.153 230 N HN 0.350 nan 8.380 nan 0.000 0.472 231 A N 1.364 124.194 122.820 0.016 0.000 2.067 231 A HA -0.175 4.145 4.320 0.000 0.000 0.219 231 A C 1.901 179.490 177.584 0.008 0.000 1.158 231 A CA 1.119 53.162 52.037 0.010 0.000 0.661 231 A CB -0.458 18.546 19.000 0.006 0.000 0.801 231 A HN 0.849 nan 8.150 nan 0.000 0.452 232 E N -0.650 119.556 120.200 0.009 0.000 2.058 232 E HA -0.226 4.124 4.350 0.000 0.000 0.194 232 E C 1.460 178.063 176.600 0.005 0.000 0.997 232 E CA 1.823 58.227 56.400 0.006 0.000 0.801 232 E CB -0.587 29.117 29.700 0.007 0.000 0.746 232 E HN 0.357 nan 8.360 nan 0.000 0.450 233 T N -1.027 113.533 114.554 0.009 0.000 3.174 233 T HA 0.282 4.632 4.350 0.000 0.000 0.269 233 T C 1.393 176.101 174.700 0.013 0.000 1.017 233 T CA -0.312 61.794 62.100 0.009 0.000 0.899 233 T CB -0.182 68.693 68.868 0.012 0.000 1.077 233 T HN 0.122 nan 8.240 nan 0.000 0.552 234 M N 0.262 119.869 119.600 0.012 0.000 2.149 234 M HA -0.016 4.464 4.480 0.000 0.000 0.261 234 M C 2.112 178.418 176.300 0.010 0.000 1.064 234 M CA 1.706 57.014 55.300 0.013 0.000 1.102 234 M CB -0.002 32.604 32.600 0.010 0.000 1.369 234 M HN 0.171 nan 8.290 nan 0.000 0.408 235 K N -0.780 119.622 120.400 0.003 0.000 2.243 235 K HA -0.079 4.241 4.320 0.000 0.000 0.201 235 K C 1.955 178.553 176.600 -0.003 0.000 1.051 235 K CA 0.608 56.893 56.287 -0.003 0.000 0.970 235 K CB 0.005 32.498 32.500 -0.010 0.000 0.755 235 K HN 0.359 nan 8.250 nan 0.000 0.465 236 Q N 0.194 119.993 119.800 -0.002 0.000 2.230 236 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 236 Q C 1.260 177.265 176.000 0.009 0.000 0.963 236 Q CA 1.251 57.047 55.803 -0.011 0.000 0.866 236 Q CB 0.282 29.011 28.738 -0.016 0.000 0.931 236 Q HN 0.247 nan 8.270 nan 0.000 0.452 237 T N 0.126 114.703 114.554 0.038 0.000 2.894 237 T HA -0.099 4.251 4.350 0.000 0.000 0.258 237 T C 1.456 176.206 174.700 0.084 0.000 1.043 237 T CA 0.858 63.007 62.100 0.082 0.000 1.141 237 T CB -0.038 68.868 68.868 0.064 0.000 0.873 237 T HN 0.368 nan 8.240 nan 0.000 0.449 238 E N 1.174 121.400 120.200 0.043 0.000 2.049 238 E HA -0.175 4.175 4.350 0.000 0.000 0.198 238 E C 2.252 178.874 176.600 0.037 0.000 1.007 238 E CA 1.403 57.821 56.400 0.029 0.000 0.809 238 E CB -0.142 29.562 29.700 0.007 0.000 0.749 238 E HN 0.269 nan 8.360 nan 0.000 0.450 239 S N -0.586 115.131 115.700 0.028 0.000 2.440 239 S HA -0.176 4.294 4.470 0.000 0.000 0.238 239 S C 1.589 176.231 174.600 0.071 0.000 1.010 239 S CA 0.890 59.102 58.200 0.020 0.000 0.972 239 S CB -0.349 62.842 63.200 -0.014 0.000 0.774 239 S HN 0.361 nan 8.310 nan 0.000 0.501 240 H N 1.401 120.463 119.070 -0.014 0.000 2.307 240 H HA 0.195 4.751 4.556 0.000 0.000 0.303 240 H C 2.258 177.578 175.328 -0.013 0.000 1.073 240 H CA 1.494 57.535 56.048 -0.012 0.000 1.338 240 H CB -0.701 29.056 29.762 -0.008 0.000 1.389 240 H HN 0.347 nan 8.280 nan 0.000 0.503 241 A N -0.006 122.869 122.820 0.092 0.000 1.968 241 A HA -0.043 4.277 4.320 0.000 0.000 0.217 241 A C 2.815 180.406 177.584 0.012 0.000 1.169 241 A CA 1.248 53.287 52.037 0.003 0.000 0.638 241 A CB -0.760 18.238 19.000 -0.004 0.000 0.812 241 A HN 0.266 nan 8.150 nan 0.000 0.446 242 V N 0.096 120.025 119.914 0.025 0.000 2.287 242 V HA -0.302 3.818 4.120 0.000 0.000 0.248 242 V C 2.514 178.615 176.094 0.011 0.000 1.053 242 V CA 2.498 64.803 62.300 0.008 0.000 1.027 242 V CB -0.631 31.191 31.823 -0.002 0.000 0.646 242 V HN 0.610 nan 8.190 nan 0.000 0.447 243 K N -0.375 120.044 120.400 0.032 0.000 2.074 243 K HA -0.188 4.132 4.320 0.000 0.000 0.209 243 K C 1.871 178.482 176.600 0.019 0.000 1.048 243 K CA 1.788 58.095 56.287 0.033 0.000 0.926 243 K CB -0.318 32.223 32.500 0.068 0.000 0.713 243 K HN 0.429 nan 8.250 nan 0.000 0.444 244 I N -0.605 119.971 120.570 0.011 0.000 2.252 244 I HA -0.237 3.933 4.170 0.000 0.000 0.245 244 I C 2.130 178.236 176.117 -0.018 0.000 1.102 244 I CA 0.721 62.012 61.300 -0.016 0.000 1.385 244 I CB -0.200 37.770 38.000 -0.049 0.000 1.064 244 I HN 0.001 nan 8.210 nan 0.000 0.414 245 V N 0.236 120.141 119.914 -0.014 0.000 2.407 245 V HA -0.215 3.905 4.120 0.000 0.000 0.248 245 V C 2.386 178.473 176.094 -0.011 0.000 1.055 245 V CA 1.714 64.007 62.300 -0.012 0.000 1.049 245 V CB 0.090 31.909 31.823 -0.006 0.000 0.662 245 V HN 0.222 nan 8.190 nan 0.000 0.455 246 V N 0.006 119.914 119.914 -0.009 0.000 2.358 246 V HA -0.215 3.906 4.120 0.000 0.000 0.246 246 V C 2.501 178.588 176.094 -0.010 0.000 1.047 246 V CA 2.262 64.557 62.300 -0.009 0.000 1.035 246 V CB -0.674 31.144 31.823 -0.008 0.000 0.658 246 V HN 0.675 nan 8.190 nan 0.000 0.452 247 E N 0.975 121.169 120.200 -0.010 0.000 2.077 247 E HA -0.176 4.174 4.350 0.000 0.000 0.193 247 E C 2.118 178.707 176.600 -0.018 0.000 0.989 247 E CA 1.730 58.123 56.400 -0.012 0.000 0.800 247 E CB -0.521 29.173 29.700 -0.010 0.000 0.746 247 E HN 0.490 nan 8.360 nan 0.000 0.452 248 A N 0.933 123.740 122.820 -0.022 0.000 1.908 248 A HA -0.084 4.236 4.320 0.000 0.000 0.218 248 A C 2.482 180.051 177.584 -0.025 0.000 1.181 248 A CA 2.279 54.299 52.037 -0.028 0.000 0.627 248 A CB -1.165 17.816 19.000 -0.032 0.000 0.818 248 A HN 0.409 nan 8.150 nan 0.000 0.445 249 A N -0.407 122.400 122.820 -0.020 0.000 1.883 249 A HA -0.221 4.099 4.320 0.000 0.000 0.217 249 A C 2.220 179.793 177.584 -0.019 0.000 1.186 249 A CA 1.847 53.871 52.037 -0.021 0.000 0.624 249 A CB -0.550 18.439 19.000 -0.018 0.000 0.822 249 A HN 0.535 nan 8.150 nan 0.000 0.444 250 R N -0.907 119.584 120.500 -0.016 0.000 2.113 250 R HA -0.171 4.169 4.340 0.000 0.000 0.244 250 R C 2.418 178.710 176.300 -0.015 0.000 1.142 250 R CA 2.064 58.157 56.100 -0.013 0.000 0.953 250 R CB -0.250 30.044 30.300 -0.011 0.000 0.860 250 R HN 0.512 nan 8.270 nan 0.000 0.438 251 R N -0.199 120.291 120.500 -0.018 0.000 2.189 251 R HA -0.033 4.307 4.340 0.000 0.000 0.223 251 R C 1.627 177.916 176.300 -0.019 0.000 1.092 251 R CA 0.800 56.889 56.100 -0.020 0.000 0.989 251 R CB 0.071 30.355 30.300 -0.027 0.000 0.876 251 R HN 0.228 nan 8.270 nan 0.000 0.457 252 L N 0.259 121.469 121.223 -0.021 0.000 2.607 252 L HA 0.166 4.506 4.340 0.000 0.000 0.228 252 L C 0.414 177.274 176.870 -0.018 0.000 1.123 252 L CA -0.216 54.612 54.840 -0.019 0.000 0.890 252 L CB 0.140 42.185 42.059 -0.023 0.000 1.103 252 L HN 0.044 nan 8.230 nan 0.000 0.468 253 L N 0.000 121.213 121.223 -0.017 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 253 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502