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 2xts_1_B DATA FIRST_RESID 26 DATA SEQUENCE KLGLGREALP EEISAWDTAV LPDGQGLRPG SGDVATGDAL FADNCASCHG DATA SEQUENCE DFAEGLDSWP VLAGGDGSLT DPRPVKTIGS YWPYLSTVYD YVHRSMPFGS DATA SEQUENCE AQTLSVDDTY AITAFLLYSN GLVEDDFVLT HENFTQVVLP NAEGFYPDDR DATA SEQUENCE DQTEYPLFSK EPcMTDcAVG VEITKRAVDL NVTPEDPDGR PAGSMPDLGA DATA SEQUENCE AAAP 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 26 K HA 0.000 nan 4.320 nan 0.000 0.191 26 K C 0.000 176.602 176.600 0.003 0.000 0.988 26 K CA 0.000 56.289 56.287 0.004 0.000 0.838 26 K CB 0.000 32.502 32.500 0.003 0.000 1.064 27 L N 0.877 122.102 121.223 0.004 0.000 2.375 27 L HA 0.116 4.456 4.340 0.000 0.000 0.215 27 L C 1.028 177.899 176.870 0.003 0.000 1.108 27 L CA 1.087 55.929 54.840 0.004 0.000 0.830 27 L CB -0.009 42.052 42.059 0.005 0.000 0.959 27 L HN 1.131 nan 8.230 nan 0.000 0.457 28 G N 1.160 109.961 108.800 0.002 0.000 2.204 28 G HA2 -0.244 3.717 3.960 0.000 0.000 0.244 28 G HA3 -0.244 3.717 3.960 0.000 0.000 0.244 28 G C -0.158 174.743 174.900 0.001 0.000 1.062 28 G CA -0.199 44.902 45.100 0.001 0.000 0.798 28 G HN 0.184 nan 8.290 nan 0.000 0.496 29 L N -0.195 121.030 121.223 0.003 0.000 2.331 29 L HA 0.775 5.115 4.340 0.000 0.000 0.275 29 L C 1.142 178.013 176.870 0.003 0.000 1.022 29 L CA -0.031 54.811 54.840 0.003 0.000 0.812 29 L CB 1.674 43.736 42.059 0.005 0.000 1.257 29 L HN 1.222 nan 8.230 nan 0.000 0.435 30 G N 1.845 110.646 108.800 0.001 0.000 2.757 30 G HA2 -0.058 3.902 3.960 0.000 0.000 0.638 30 G HA3 -0.058 3.902 3.960 0.000 0.000 0.638 30 G C -1.122 173.774 174.900 -0.006 0.000 1.344 30 G CA -0.324 44.775 45.100 -0.001 0.000 0.855 30 G HN 0.920 nan 8.290 nan 0.000 0.537 31 R N -0.769 119.724 120.500 -0.011 0.000 2.836 31 R HA 0.783 5.123 4.340 0.000 0.000 0.269 31 R C -0.271 176.017 176.300 -0.019 0.000 1.010 31 R CA -0.577 55.514 56.100 -0.015 0.000 0.930 31 R CB 0.957 31.245 30.300 -0.020 0.000 1.218 31 R HN 0.822 nan 8.270 nan 0.000 0.473 32 E N 1.043 121.232 120.200 -0.019 0.000 2.376 32 E HA 0.308 4.658 4.350 0.000 0.000 0.266 32 E C -0.502 176.079 176.600 -0.032 0.000 1.009 32 E CA -0.142 56.246 56.400 -0.020 0.000 0.902 32 E CB 0.698 30.387 29.700 -0.017 0.000 0.972 32 E HN 0.654 nan 8.360 nan 0.000 0.439 33 A N 5.177 127.977 122.820 -0.033 0.000 2.440 33 A HA 0.239 4.559 4.320 0.000 0.000 0.251 33 A C -0.170 177.386 177.584 -0.047 0.000 1.089 33 A CA -0.272 51.735 52.037 -0.050 0.000 0.779 33 A CB 0.239 19.214 19.000 -0.042 0.000 1.022 33 A HN 0.685 nan 8.150 nan 0.000 0.492 34 L N 3.447 124.633 121.223 -0.062 0.000 2.399 34 L HA 0.260 4.600 4.340 0.000 0.000 0.266 34 L C -1.365 175.477 176.870 -0.047 0.000 1.114 34 L CA -1.865 52.944 54.840 -0.051 0.000 0.804 34 L CB 1.103 43.128 42.059 -0.057 0.000 1.146 34 L HN 0.498 nan 8.230 nan 0.000 0.451 35 P HA -0.159 nan 4.420 nan 0.000 0.216 35 P C 0.921 178.204 177.300 -0.028 0.000 1.150 35 P CA 1.123 64.208 63.100 -0.024 0.000 0.837 35 P CB 0.298 31.987 31.700 -0.018 0.000 0.786 36 E N -0.244 119.934 120.200 -0.036 0.000 2.110 36 E HA -0.189 4.161 4.350 0.000 0.000 0.193 36 E C 1.932 178.495 176.600 -0.062 0.000 0.988 36 E CA 1.201 57.578 56.400 -0.039 0.000 0.804 36 E CB -0.578 29.096 29.700 -0.043 0.000 0.745 36 E HN 0.442 nan 8.360 nan 0.000 0.458 37 E N 0.078 120.218 120.200 -0.100 0.000 2.046 37 E HA -0.104 4.246 4.350 0.000 0.000 0.190 37 E C 2.106 178.628 176.600 -0.130 0.000 0.982 37 E CA 0.790 57.080 56.400 -0.183 0.000 0.800 37 E CB -0.098 29.468 29.700 -0.223 0.000 0.756 37 E HN 0.244 nan 8.360 nan 0.000 0.449 38 I N 0.830 121.366 120.570 -0.056 0.000 2.163 38 I HA -0.291 3.879 4.170 0.000 0.000 0.243 38 I C 2.655 178.803 176.117 0.050 0.000 1.085 38 I CA 0.936 62.242 61.300 0.010 0.000 1.347 38 I CB -0.306 37.700 38.000 0.010 0.000 1.044 38 I HN 0.068 nan 8.210 nan 0.000 0.408 39 S N 0.462 116.179 115.700 0.029 0.000 2.383 39 S HA -0.191 4.279 4.470 0.000 0.000 0.229 39 S C 2.179 176.835 174.600 0.093 0.000 1.030 39 S CA 1.429 59.659 58.200 0.050 0.000 1.002 39 S CB -0.220 62.996 63.200 0.027 0.000 0.829 39 S HN 0.477 nan 8.310 nan 0.000 0.467 40 A N -0.279 122.592 122.820 0.085 0.000 1.930 40 A HA -0.012 4.309 4.320 0.000 0.000 0.217 40 A C 1.809 179.609 177.584 0.360 0.000 1.175 40 A CA 1.351 53.483 52.037 0.158 0.000 0.627 40 A CB -0.721 18.317 19.000 0.064 0.000 0.815 40 A HN 0.764 nan 8.150 nan 0.000 0.443 41 W N -0.546 120.767 121.300 0.021 0.000 2.808 41 W HA 0.263 4.923 4.660 0.000 0.000 0.266 41 W C -0.042 176.495 176.519 0.030 0.000 1.247 41 W CA -0.177 57.181 57.345 0.022 0.000 1.440 41 W CB -0.047 29.422 29.460 0.014 0.000 1.040 41 W HN 0.209 nan 8.180 nan 0.000 0.606 42 D N 0.522 121.065 120.400 0.238 0.000 2.468 42 D HA 0.097 4.738 4.640 0.000 0.000 0.218 42 D C 0.736 177.102 176.300 0.111 0.000 1.155 42 D CA 0.378 54.463 54.000 0.142 0.000 0.924 42 D CB 0.481 41.345 40.800 0.105 0.000 1.029 42 D HN 0.011 nan 8.370 nan 0.000 0.515 43 T N 0.107 114.729 114.554 0.115 0.000 3.182 43 T HA 0.498 4.848 4.350 0.000 0.000 0.277 43 T C 0.754 175.508 174.700 0.090 0.000 1.013 43 T CA -0.450 61.719 62.100 0.115 0.000 0.900 43 T CB 0.253 69.250 68.868 0.216 0.000 1.098 43 T HN 0.284 nan 8.240 nan 0.000 0.543 44 A N 1.203 124.063 122.820 0.066 0.000 2.462 44 A HA 0.591 4.911 4.320 0.000 0.000 0.243 44 A C 0.030 177.623 177.584 0.016 0.000 1.076 44 A CA -0.273 51.797 52.037 0.054 0.000 0.773 44 A CB 0.235 19.259 19.000 0.040 0.000 1.010 44 A HN 0.466 nan 8.150 nan 0.000 0.493 45 V N 3.725 123.651 119.914 0.020 0.000 2.444 45 V HA 0.355 4.475 4.120 0.000 0.000 0.294 45 V C -0.323 175.761 176.094 -0.016 0.000 1.022 45 V CA -0.394 61.881 62.300 -0.043 0.000 0.850 45 V CB 1.092 32.852 31.823 -0.104 0.000 0.992 45 V HN 0.767 nan 8.190 nan 0.000 0.426 46 L N 6.517 127.712 121.223 -0.048 0.000 2.416 46 L HA 0.470 4.810 4.340 0.000 0.000 0.262 46 L C -1.402 175.421 176.870 -0.079 0.000 1.093 46 L CA -1.448 53.354 54.840 -0.063 0.000 0.801 46 L CB 0.620 42.639 42.059 -0.068 0.000 1.191 46 L HN 0.341 nan 8.230 nan 0.000 0.459 47 P HA -0.135 nan 4.420 nan 0.000 0.219 47 P C 0.358 177.598 177.300 -0.098 0.000 1.146 47 P CA 1.025 63.966 63.100 -0.265 0.000 0.808 47 P CB 0.032 31.211 31.700 -0.868 0.000 0.779 48 D N -1.873 118.476 120.400 -0.086 0.000 2.349 48 D HA 0.075 4.715 4.640 0.000 0.000 0.224 48 D C 1.419 177.724 176.300 0.008 0.000 1.029 48 D CA 0.574 54.560 54.000 -0.022 0.000 0.879 48 D CB -0.938 39.840 40.800 -0.037 0.000 0.906 48 D HN 0.217 nan 8.370 nan 0.000 0.528 49 G N -0.091 108.706 108.800 -0.005 0.000 2.175 49 G HA2 -0.317 3.643 3.960 0.000 0.000 0.244 49 G HA3 -0.317 3.643 3.960 0.000 0.000 0.244 49 G C 0.105 174.948 174.900 -0.096 0.000 0.982 49 G CA -0.008 45.056 45.100 -0.059 0.000 0.641 49 G HN 0.465 nan 8.290 nan 0.000 0.527 50 Q N -0.306 119.455 119.800 -0.066 0.000 2.283 50 Q HA 0.368 4.708 4.340 0.000 0.000 0.301 50 Q C 1.480 177.427 176.000 -0.089 0.000 1.063 50 Q CA 1.415 57.181 55.803 -0.062 0.000 0.952 50 Q CB 0.504 29.215 28.738 -0.044 0.000 1.166 50 Q HN 1.505 nan 8.270 nan 0.000 0.381 51 G N 2.046 110.792 108.800 -0.090 0.000 2.213 51 G HA2 -0.253 3.707 3.960 0.000 0.000 0.226 51 G HA3 -0.253 3.707 3.960 0.000 0.000 0.226 51 G C 0.105 174.897 174.900 -0.180 0.000 0.992 51 G CA -0.467 44.572 45.100 -0.102 0.000 0.632 51 G HN 0.488 nan 8.290 nan 0.000 0.511 52 L N 1.364 122.438 121.223 -0.248 0.000 2.485 52 L HA 0.410 4.750 4.340 0.000 0.000 0.275 52 L C 1.215 177.978 176.870 -0.178 0.000 1.207 52 L CA 0.039 54.675 54.840 -0.339 0.000 0.855 52 L CB 0.382 42.242 42.059 -0.332 0.000 1.114 52 L HN 0.222 nan 8.230 nan 0.000 0.485 53 R N 3.046 123.447 120.500 -0.166 0.000 2.787 53 R HA 0.465 4.805 4.340 0.000 0.000 0.271 53 R C -2.440 173.793 176.300 -0.112 0.000 0.993 53 R CA -2.057 53.981 56.100 -0.104 0.000 0.993 53 R CB 0.866 31.122 30.300 -0.073 0.000 1.155 53 R HN 0.316 nan 8.270 nan 0.000 0.486 54 P HA 0.143 nan 4.420 nan 0.000 0.264 54 P C -0.379 176.779 177.300 -0.236 0.000 1.193 54 P CA 0.228 62.873 63.100 -0.758 0.000 0.763 54 P CB 0.812 32.168 31.700 -0.574 0.000 0.810 55 G N 0.290 108.998 108.800 -0.153 0.000 2.320 55 G HA2 0.462 4.422 3.960 0.000 0.000 0.297 55 G HA3 0.462 4.422 3.960 0.000 0.000 0.297 55 G C -1.669 173.101 174.900 -0.216 0.000 1.344 55 G CA -0.238 44.882 45.100 0.034 0.000 0.851 55 G HN 0.584 nan 8.290 nan 0.000 0.567 56 S N -1.739 113.912 115.700 -0.082 0.000 2.547 56 S HA 0.906 5.376 4.470 0.000 0.000 0.270 56 S C -0.466 174.181 174.600 0.078 0.000 1.150 56 S CA 0.605 58.723 58.200 -0.137 0.000 0.850 56 S CB 1.564 64.718 63.200 -0.078 0.000 1.118 56 S HN 2.453 nan 8.310 nan 0.000 0.461 57 G N 2.087 110.939 108.800 0.086 0.000 2.755 57 G HA2 0.527 4.487 3.960 0.000 0.000 0.297 57 G HA3 0.527 4.487 3.960 0.000 0.000 0.297 57 G C -1.996 172.959 174.900 0.092 0.000 1.441 57 G CA -0.568 44.617 45.100 0.141 0.000 0.964 57 G HN 0.817 nan 8.290 nan 0.000 0.540 58 D N 0.153 120.596 120.400 0.073 0.000 2.384 58 D HA 0.476 5.116 4.640 0.000 0.000 0.250 58 D C 1.437 177.808 176.300 0.119 0.000 1.029 58 D CA -0.742 53.294 54.000 0.059 0.000 0.990 58 D CB 1.362 42.166 40.800 0.008 0.000 1.175 58 D HN 0.176 nan 8.370 nan 0.000 0.532 59 V N 0.651 120.646 119.914 0.135 0.000 2.282 59 V HA -0.257 3.863 4.120 0.000 0.000 0.249 59 V C 2.497 178.651 176.094 0.100 0.000 1.057 59 V CA 2.805 65.199 62.300 0.157 0.000 1.032 59 V CB -1.179 30.672 31.823 0.046 0.000 0.645 59 V HN 0.797 nan 8.190 nan 0.000 0.447 60 A N -0.465 122.368 122.820 0.022 0.000 1.902 60 A HA -0.219 4.101 4.320 0.000 0.000 0.217 60 A C 2.391 179.965 177.584 -0.017 0.000 1.181 60 A CA 2.469 54.499 52.037 -0.011 0.000 0.623 60 A CB -0.964 18.025 19.000 -0.018 0.000 0.818 60 A HN 0.519 nan 8.150 nan 0.000 0.443 61 T N -0.230 114.331 114.554 0.011 0.000 2.746 61 T HA -0.037 4.313 4.350 0.000 0.000 0.267 61 T C 1.966 176.668 174.700 0.003 0.000 1.039 61 T CA 1.395 63.502 62.100 0.012 0.000 1.142 61 T CB -0.617 68.274 68.868 0.038 0.000 0.866 61 T HN 0.582 nan 8.240 nan 0.000 0.444 62 G N 1.210 110.038 108.800 0.046 0.000 2.422 62 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 62 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 62 G C 1.383 176.132 174.900 -0.253 0.000 1.146 62 G CA 1.097 46.228 45.100 0.053 0.000 0.769 62 G HN 0.449 nan 8.290 nan 0.000 0.547 63 D N 1.060 121.181 120.400 -0.466 0.000 2.097 63 D HA -0.032 4.608 4.640 0.000 0.000 0.195 63 D C 2.749 178.795 176.300 -0.424 0.000 0.989 63 D CA 1.436 54.886 54.000 -0.917 0.000 0.827 63 D CB -0.470 40.077 40.800 -0.421 0.000 0.966 63 D HN 0.228 nan 8.370 nan 0.000 0.456 64 A N 0.224 122.920 122.820 -0.206 0.000 1.902 64 A HA -0.095 4.225 4.320 0.000 0.000 0.217 64 A C 2.585 180.114 177.584 -0.091 0.000 1.181 64 A CA 1.193 53.161 52.037 -0.115 0.000 0.623 64 A CB -0.864 18.096 19.000 -0.066 0.000 0.818 64 A HN 0.360 nan 8.150 nan 0.000 0.443 65 L N -2.359 118.823 121.223 -0.069 0.000 2.046 65 L HA -0.155 4.186 4.340 0.000 0.000 0.208 65 L C 2.450 179.294 176.870 -0.044 0.000 1.077 65 L CA 1.457 56.275 54.840 -0.037 0.000 0.747 65 L CB -0.477 41.587 42.059 0.008 0.000 0.896 65 L HN 0.462 nan 8.230 nan 0.000 0.432 66 F N 0.446 120.263 119.950 -0.222 0.000 2.134 66 F HA -0.228 4.299 4.527 0.000 0.000 0.299 66 F C 2.479 178.180 175.800 -0.165 0.000 1.097 66 F CA 1.239 59.121 58.000 -0.196 0.000 1.264 66 F CB -0.240 38.542 39.000 -0.365 0.000 1.001 66 F HN 0.011 nan 8.300 nan 0.000 0.479 67 A N -0.252 122.543 122.820 -0.041 0.000 1.908 67 A HA -0.227 4.093 4.320 0.000 0.000 0.218 67 A C 1.926 179.449 177.584 -0.102 0.000 1.181 67 A CA 2.221 54.216 52.037 -0.070 0.000 0.627 67 A CB -0.877 18.075 19.000 -0.079 0.000 0.818 67 A HN 0.405 nan 8.150 nan 0.000 0.445 68 D N -0.769 119.569 120.400 -0.104 0.000 2.194 68 D HA -0.022 4.618 4.640 0.000 0.000 0.204 68 D C 1.146 177.369 176.300 -0.127 0.000 0.964 68 D CA 0.879 54.821 54.000 -0.097 0.000 0.846 68 D CB -0.113 40.642 40.800 -0.074 0.000 0.962 68 D HN 0.490 nan 8.370 nan 0.000 0.490 69 N N -1.289 117.305 118.700 -0.178 0.000 2.193 69 N HA 0.067 4.807 4.740 0.000 0.000 0.210 69 N C 0.735 176.069 175.510 -0.294 0.000 1.215 69 N CA 0.103 53.035 53.050 -0.197 0.000 0.901 69 N CB 1.360 39.754 38.487 -0.155 0.000 1.060 69 N HN 0.167 nan 8.380 nan 0.000 0.508 70 C N -0.575 118.443 119.300 -0.471 0.000 3.264 70 C HA 0.409 4.869 4.460 0.000 0.000 0.555 70 C C 2.534 177.168 174.990 -0.593 0.000 1.349 70 C CA 0.053 58.649 59.018 -0.704 0.000 2.522 70 C CB -0.393 26.404 27.740 -1.571 0.000 3.588 70 C HN 0.331 nan 8.230 nan 0.000 0.547 71 A N 2.239 124.779 122.820 -0.467 0.000 2.019 71 A HA -0.116 4.204 4.320 0.000 0.000 0.219 71 A C 2.209 179.733 177.584 -0.101 0.000 1.164 71 A CA 2.145 54.118 52.037 -0.108 0.000 0.644 71 A CB -0.749 18.263 19.000 0.019 0.000 0.805 71 A HN 0.763 nan 8.150 nan 0.000 0.449 72 S N -1.397 114.201 115.700 -0.170 0.000 2.440 72 S HA -0.195 4.275 4.470 0.000 0.000 0.238 72 S C 1.620 176.088 174.600 -0.220 0.000 1.010 72 S CA 1.504 59.616 58.200 -0.147 0.000 0.972 72 S CB -0.938 62.171 63.200 -0.152 0.000 0.774 72 S HN 0.611 nan 8.310 nan 0.000 0.501 73 C N -0.195 118.850 119.300 -0.425 0.000 2.378 73 C HA 0.367 4.827 4.460 0.000 0.000 0.389 73 C C 2.064 176.822 174.990 -0.387 0.000 1.394 73 C CA -0.224 58.306 59.018 -0.813 0.000 2.275 73 C CB -0.777 26.015 27.740 -1.581 0.000 2.567 73 C HN 0.625 nan 8.230 nan 0.000 0.556 74 H N 0.980 119.994 119.070 -0.094 0.000 2.551 74 H HA 0.329 4.885 4.556 0.000 0.000 0.271 74 H C 1.270 176.742 175.328 0.241 0.000 0.984 74 H CA 1.211 57.334 56.048 0.125 0.000 1.164 74 H CB -0.090 29.797 29.762 0.208 0.000 1.437 74 H HN 0.599 nan 8.280 nan 0.000 0.550 75 G N 1.223 110.181 108.800 0.264 0.000 2.712 75 G HA2 -0.221 3.739 3.960 0.000 0.000 0.686 75 G HA3 -0.221 3.739 3.960 0.000 0.000 0.686 75 G C 0.115 175.151 174.900 0.227 0.000 1.321 75 G CA -0.191 45.041 45.100 0.221 0.000 0.813 75 G HN 0.192 nan 8.290 nan 0.000 0.599 76 D N -0.114 120.261 120.400 -0.042 0.000 2.263 76 D HA -0.006 4.634 4.640 0.000 0.000 0.208 76 D C 1.704 177.747 176.300 -0.428 0.000 0.971 76 D CA 1.519 55.327 54.000 -0.320 0.000 0.867 76 D CB -0.080 40.279 40.800 -0.734 0.000 0.929 76 D HN 0.356 nan 8.370 nan 0.000 0.492 77 F N -0.758 119.330 119.950 0.230 0.000 2.698 77 F HA 0.500 5.027 4.527 0.000 0.000 0.304 77 F C 1.201 176.990 175.800 -0.018 0.000 1.108 77 F CA -0.428 57.643 58.000 0.118 0.000 1.263 77 F CB -0.020 39.014 39.000 0.057 0.000 1.013 77 F HN -0.148 nan 8.300 nan 0.000 0.532 78 A N 0.773 123.683 122.820 0.150 0.000 2.887 78 A HA -0.280 4.040 4.320 0.000 0.000 0.257 78 A C 1.798 179.462 177.584 0.133 0.000 1.372 78 A CA 1.329 53.427 52.037 0.103 0.000 0.879 78 A CB -1.963 16.892 19.000 -0.243 0.000 1.082 78 A HN 0.549 nan 8.150 nan 0.000 0.703 79 E N 0.397 120.712 120.200 0.191 0.000 2.479 79 E HA 0.380 4.730 4.350 0.000 0.000 0.193 79 E C 0.948 177.651 176.600 0.173 0.000 1.049 79 E CA 1.064 57.557 56.400 0.155 0.000 0.870 79 E CB -0.639 29.166 29.700 0.175 0.000 0.944 79 E HN 2.363 nan 8.360 nan 0.000 0.492 80 G N 0.886 109.827 108.800 0.235 0.000 2.767 80 G HA2 -0.161 3.799 3.960 0.000 0.000 0.686 80 G HA3 -0.161 3.799 3.960 0.000 0.000 0.686 80 G C -0.852 174.181 174.900 0.221 0.000 1.213 80 G CA -0.213 45.039 45.100 0.253 0.000 0.803 80 G HN 0.183 nan 8.290 nan 0.000 0.603 81 L N 2.228 123.605 121.223 0.256 0.000 2.334 81 L HA 0.565 4.905 4.340 0.000 0.000 0.276 81 L C 1.087 178.087 176.870 0.216 0.000 1.014 81 L CA -0.162 54.818 54.840 0.233 0.000 0.815 81 L CB 1.649 43.862 42.059 0.257 0.000 1.268 81 L HN 1.050 nan 8.230 nan 0.000 0.428 82 D N 1.194 121.657 120.400 0.104 0.000 3.740 82 D HA -0.304 4.336 4.640 0.000 0.000 0.147 82 D C 0.858 177.133 176.300 -0.042 0.000 0.885 82 D CA 2.146 56.146 54.000 -0.001 0.000 1.051 82 D CB -0.521 40.236 40.800 -0.072 0.000 0.480 82 D HN 0.559 nan 8.370 nan 0.000 0.469 83 S N -0.905 114.681 115.700 -0.190 0.000 2.572 83 S HA 0.222 4.692 4.470 0.000 0.000 0.228 83 S C -0.056 174.461 174.600 -0.138 0.000 0.963 83 S CA -0.372 57.726 58.200 -0.170 0.000 0.939 83 S CB -0.163 62.898 63.200 -0.231 0.000 0.804 83 S HN 0.326 nan 8.310 nan 0.000 0.480 84 W N 2.813 124.097 121.300 -0.026 0.000 2.093 84 W HA 0.284 4.944 4.660 0.000 0.000 0.352 84 W C -2.447 174.087 176.519 0.026 0.000 1.294 84 W CA -2.081 55.227 57.345 -0.062 0.000 1.290 84 W CB -0.420 28.943 29.460 -0.162 0.000 1.149 84 W HN -0.022 nan 8.180 nan 0.000 0.606 85 P HA 0.009 nan 4.420 nan 0.000 0.268 85 P C -0.644 176.871 177.300 0.359 0.000 1.205 85 P CA -0.099 63.195 63.100 0.323 0.000 0.771 85 P CB 0.348 32.255 31.700 0.345 0.000 0.858 86 V N 4.940 124.980 119.914 0.210 0.000 2.488 86 V HA 0.075 4.195 4.120 0.000 0.000 0.277 86 V C 1.463 177.601 176.094 0.073 0.000 1.046 86 V CA 0.247 62.637 62.300 0.150 0.000 0.986 86 V CB 0.506 32.385 31.823 0.093 0.000 0.989 86 V HN 0.500 nan 8.190 nan 0.000 0.475 87 L N 3.766 125.003 121.223 0.024 0.000 2.590 87 L HA 0.528 4.868 4.340 0.000 0.000 0.227 87 L C 0.793 177.566 176.870 -0.161 0.000 1.099 87 L CA 0.378 55.149 54.840 -0.115 0.000 0.872 87 L CB 0.246 42.214 42.059 -0.153 0.000 1.088 87 L HN 0.722 nan 8.230 nan 0.000 0.479 88 A N -0.130 122.631 122.820 -0.099 0.000 2.455 88 A HA 0.764 5.084 4.320 0.000 0.000 0.300 88 A C -0.133 177.407 177.584 -0.074 0.000 1.040 88 A CA 0.065 52.026 52.037 -0.126 0.000 0.697 88 A CB 1.491 20.390 19.000 -0.169 0.000 1.265 88 A HN 0.201 nan 8.150 nan 0.000 0.407 89 G N -0.132 108.620 108.800 -0.080 0.000 2.408 89 G HA2 0.540 4.500 3.960 0.000 0.000 0.682 89 G HA3 0.540 4.500 3.960 0.000 0.000 0.682 89 G C 0.945 175.823 174.900 -0.035 0.000 1.303 89 G CA 0.899 45.966 45.100 -0.055 0.000 0.966 89 G HN 2.718 nan 8.290 nan 0.000 0.560 90 G N -0.935 107.848 108.800 -0.028 0.000 2.159 90 G HA2 -0.181 3.779 3.960 0.000 0.000 0.256 90 G HA3 -0.181 3.779 3.960 0.000 0.000 0.256 90 G C 0.142 175.034 174.900 -0.013 0.000 0.977 90 G CA 0.955 46.045 45.100 -0.017 0.000 0.652 90 G HN 1.321 nan 8.290 nan 0.000 0.531 91 D N 0.515 120.901 120.400 -0.024 0.000 2.493 91 D HA 0.376 5.017 4.640 0.000 0.000 0.240 91 D C 1.441 177.731 176.300 -0.017 0.000 1.142 91 D CA 1.734 55.721 54.000 -0.020 0.000 0.872 91 D CB 0.619 41.396 40.800 -0.039 0.000 1.173 91 D HN 1.292 nan 8.370 nan 0.000 0.467 92 G N 2.013 110.808 108.800 -0.008 0.000 2.162 92 G HA2 -0.357 3.603 3.960 0.000 0.000 0.260 92 G HA3 -0.357 3.603 3.960 0.000 0.000 0.260 92 G C 0.904 175.798 174.900 -0.010 0.000 0.976 92 G CA 0.665 45.758 45.100 -0.010 0.000 0.655 92 G HN 0.598 nan 8.290 nan 0.000 0.533 93 S N -0.588 115.107 115.700 -0.008 0.000 2.605 93 S HA 0.385 4.855 4.470 0.000 0.000 0.217 93 S C 1.943 176.533 174.600 -0.017 0.000 0.958 93 S CA 0.509 58.700 58.200 -0.014 0.000 0.919 93 S CB -0.055 63.134 63.200 -0.018 0.000 0.780 93 S HN 0.437 nan 8.310 nan 0.000 0.507 94 L N 1.908 123.127 121.223 -0.008 0.000 2.552 94 L HA 0.078 4.418 4.340 0.000 0.000 0.227 94 L C 2.028 178.889 176.870 -0.016 0.000 1.146 94 L CA 1.201 56.035 54.840 -0.011 0.000 0.858 94 L CB -0.623 41.449 42.059 0.021 0.000 0.969 94 L HN 0.588 nan 8.230 nan 0.000 0.451 95 T N -5.908 108.638 114.554 -0.014 0.000 3.129 95 T HA 0.177 4.527 4.350 0.000 0.000 0.267 95 T C 0.321 175.012 174.700 -0.015 0.000 1.018 95 T CA -0.632 61.460 62.100 -0.013 0.000 0.903 95 T CB -0.016 68.846 68.868 -0.010 0.000 1.067 95 T HN -0.083 nan 8.240 nan 0.000 0.549 96 D N 2.941 123.331 120.400 -0.018 0.000 2.357 96 D HA 0.259 4.899 4.640 0.000 0.000 0.242 96 D C -1.266 175.023 176.300 -0.019 0.000 1.153 96 D CA -2.004 51.985 54.000 -0.018 0.000 0.918 96 D CB 1.015 41.803 40.800 -0.019 0.000 1.181 96 D HN 0.004 nan 8.370 nan 0.000 0.435 97 P HA -0.100 nan 4.420 nan 0.000 0.216 97 P C 0.192 177.479 177.300 -0.020 0.000 1.150 97 P CA 1.124 64.214 63.100 -0.016 0.000 0.843 97 P CB 0.370 32.062 31.700 -0.013 0.000 0.787 98 R N -0.523 119.963 120.500 -0.023 0.000 2.443 98 R HA 0.326 4.667 4.340 0.000 0.000 0.287 98 R C -2.684 173.596 176.300 -0.034 0.000 1.425 98 R CA -1.898 54.186 56.100 -0.028 0.000 1.300 98 R CB 0.688 30.975 30.300 -0.022 0.000 1.129 98 R HN -0.027 nan 8.270 nan 0.000 0.577 99 P HA 0.007 nan 4.420 nan 0.000 0.269 99 P C -0.989 176.274 177.300 -0.062 0.000 1.215 99 P CA -0.308 62.757 63.100 -0.059 0.000 0.780 99 P CB 0.998 32.643 31.700 -0.091 0.000 0.898 100 V N 3.767 123.652 119.914 -0.049 0.000 2.293 100 V HA 0.226 4.346 4.120 0.000 0.000 0.275 100 V C 0.114 176.189 176.094 -0.032 0.000 1.021 100 V CA -0.390 61.890 62.300 -0.034 0.000 0.815 100 V CB 0.698 32.512 31.823 -0.015 0.000 1.025 100 V HN 0.436 nan 8.190 nan 0.000 0.448 101 K N 3.694 124.061 120.400 -0.055 0.000 2.281 101 K HA 0.621 4.941 4.320 0.000 0.000 0.272 101 K C 0.239 176.905 176.600 0.110 0.000 1.048 101 K CA -0.287 55.972 56.287 -0.047 0.000 0.898 101 K CB 1.554 33.844 32.500 -0.350 0.000 1.128 101 K HN 0.838 nan 8.250 nan 0.000 0.460 102 T N -1.464 113.186 114.554 0.160 0.000 2.831 102 T HA 0.407 4.757 4.350 0.000 0.000 0.287 102 T C 1.382 176.052 174.700 -0.051 0.000 1.070 102 T CA -0.927 61.208 62.100 0.057 0.000 1.010 102 T CB 0.578 69.423 68.868 -0.038 0.000 1.264 102 T HN 0.315 nan 8.240 nan 0.000 0.532 103 I N 0.765 121.018 120.570 -0.528 0.000 2.113 103 I HA -0.120 4.050 4.170 0.000 0.000 0.242 103 I C 2.792 178.765 176.117 -0.239 0.000 1.064 103 I CA 2.210 63.022 61.300 -0.813 0.000 1.320 103 I CB -0.810 36.704 38.000 -0.811 0.000 1.028 103 I HN 0.929 nan 8.210 nan 0.000 0.406 104 G N -0.162 108.534 108.800 -0.173 0.000 2.403 104 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 104 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 104 G C 1.748 176.643 174.900 -0.008 0.000 1.154 104 G CA 0.925 45.969 45.100 -0.092 0.000 0.784 104 G HN 0.514 nan 8.290 nan 0.000 0.538 105 S N -2.002 113.722 115.700 0.040 0.000 2.470 105 S HA 0.125 4.595 4.470 0.000 0.000 0.225 105 S C 1.779 176.508 174.600 0.216 0.000 1.006 105 S CA 0.996 59.251 58.200 0.091 0.000 0.934 105 S CB -0.147 63.095 63.200 0.070 0.000 0.778 105 S HN 0.430 nan 8.310 nan 0.000 0.517 106 Y N -0.498 119.882 120.300 0.133 0.000 2.619 106 Y HA 0.411 4.961 4.550 0.000 0.000 0.273 106 Y C -0.601 175.544 175.900 0.408 0.000 1.175 106 Y CA -1.358 56.880 58.100 0.231 0.000 1.157 106 Y CB 0.129 38.743 38.460 0.256 0.000 1.329 106 Y HN 0.160 nan 8.280 nan 0.000 0.503 107 W N 4.211 125.546 121.300 0.058 0.000 2.190 107 W HA 0.272 4.932 4.660 0.000 0.000 0.330 107 W C -1.475 174.946 176.519 -0.163 0.000 1.299 107 W CA -2.072 55.224 57.345 -0.082 0.000 1.215 107 W CB -0.037 29.402 29.460 -0.034 0.000 1.147 107 W HN 0.034 nan 8.180 nan 0.000 0.563 108 P HA -0.032 nan 4.420 nan 0.000 0.224 108 P C -0.616 176.317 177.300 -0.611 0.000 1.159 108 P CA 1.287 64.070 63.100 -0.528 0.000 0.824 108 P CB 0.637 31.676 31.700 -1.101 0.000 0.833 109 Y N -1.354 119.008 120.300 0.104 0.000 2.442 109 Y HA 0.280 4.830 4.550 0.000 0.000 0.344 109 Y C 1.176 177.198 175.900 0.203 0.000 0.976 109 Y CA -1.068 57.104 58.100 0.120 0.000 1.040 109 Y CB 1.059 39.570 38.460 0.084 0.000 1.228 109 Y HN -0.344 nan 8.280 nan 0.000 0.451 110 L N 1.560 122.967 121.223 0.306 0.000 2.141 110 L HA -0.140 4.200 4.340 0.000 0.000 0.209 110 L C 2.141 179.311 176.870 0.501 0.000 1.094 110 L CA 2.219 57.194 54.840 0.226 0.000 0.763 110 L CB -0.635 41.327 42.059 -0.162 0.000 0.908 110 L HN 0.812 nan 8.230 nan 0.000 0.437 111 S N -2.143 113.915 115.700 0.597 0.000 2.380 111 S HA -0.273 4.197 4.470 0.000 0.000 0.229 111 S C 1.869 176.737 174.600 0.447 0.000 1.043 111 S CA 1.941 60.466 58.200 0.541 0.000 1.038 111 S CB -1.475 61.897 63.200 0.286 0.000 0.872 111 S HN 0.546 nan 8.310 nan 0.000 0.456 112 T N 2.192 116.998 114.554 0.420 0.000 2.788 112 T HA -0.014 4.336 4.350 0.000 0.000 0.268 112 T C 1.920 176.964 174.700 0.573 0.000 1.044 112 T CA 1.298 63.631 62.100 0.388 0.000 1.139 112 T CB -0.650 68.369 68.868 0.251 0.000 0.867 112 T HN 0.322 nan 8.240 nan 0.000 0.454 113 V N 0.453 120.741 119.914 0.624 0.000 2.261 113 V HA -0.178 3.942 4.120 0.000 0.000 0.246 113 V C 2.033 178.379 176.094 0.419 0.000 1.047 113 V CA 1.621 64.212 62.300 0.486 0.000 1.015 113 V CB -0.794 31.176 31.823 0.244 0.000 0.642 113 V HN 0.440 nan 8.190 nan 0.000 0.446 114 Y N 1.359 121.861 120.300 0.337 0.000 2.097 114 Y HA -0.292 4.258 4.550 0.000 0.000 0.282 114 Y C 2.511 178.516 175.900 0.174 0.000 1.152 114 Y CA 2.307 60.541 58.100 0.223 0.000 1.136 114 Y CB -0.460 38.111 38.460 0.186 0.000 0.975 114 Y HN 0.360 nan 8.280 nan 0.000 0.498 115 D N -1.146 119.524 120.400 0.451 0.000 2.097 115 D HA -0.261 4.379 4.640 0.000 0.000 0.195 115 D C 2.123 178.585 176.300 0.269 0.000 0.989 115 D CA 1.689 55.892 54.000 0.339 0.000 0.827 115 D CB -0.760 40.206 40.800 0.278 0.000 0.966 115 D HN 0.478 nan 8.370 nan 0.000 0.456 116 Y N 0.706 121.126 120.300 0.201 0.000 2.181 116 Y HA -0.156 4.394 4.550 0.000 0.000 0.288 116 Y C 2.278 178.257 175.900 0.133 0.000 1.146 116 Y CA 1.392 59.596 58.100 0.173 0.000 1.164 116 Y CB -0.434 38.173 38.460 0.245 0.000 0.982 116 Y HN -0.130 nan 8.280 nan 0.000 0.515 117 V N -0.088 119.903 119.914 0.128 0.000 2.295 117 V HA -0.341 3.779 4.120 0.000 0.000 0.246 117 V C 2.235 178.268 176.094 -0.101 0.000 1.049 117 V CA 2.465 64.754 62.300 -0.018 0.000 1.024 117 V CB -0.955 30.895 31.823 0.045 0.000 0.648 117 V HN 0.512 nan 8.190 nan 0.000 0.447 118 H N 0.248 119.191 119.070 -0.211 0.000 2.353 118 H HA -0.174 4.383 4.556 0.000 0.000 0.300 118 H C 2.331 177.575 175.328 -0.140 0.000 1.090 118 H CA 2.248 58.165 56.048 -0.218 0.000 1.327 118 H CB 0.054 29.654 29.762 -0.270 0.000 1.383 118 H HN 0.216 nan 8.280 nan 0.000 0.508 119 R N -0.710 119.741 120.500 -0.081 0.000 2.140 119 R HA 0.168 4.508 4.340 0.000 0.000 0.213 119 R C 1.212 177.393 176.300 -0.198 0.000 1.059 119 R CA 1.447 57.474 56.100 -0.121 0.000 1.000 119 R CB 0.253 30.539 30.300 -0.024 0.000 0.910 119 R HN 0.202 nan 8.270 nan 0.000 0.455 120 S N -1.097 114.420 115.700 -0.306 0.000 2.787 120 S HA 0.396 4.866 4.470 0.000 0.000 0.255 120 S C -0.253 174.176 174.600 -0.284 0.000 1.051 120 S CA -0.444 57.545 58.200 -0.351 0.000 1.124 120 S CB 0.689 63.551 63.200 -0.562 0.000 1.104 120 S HN 0.033 nan 8.310 nan 0.000 0.623 121 M N 1.881 121.333 119.600 -0.247 0.000 2.662 121 M HA 0.524 5.005 4.480 0.000 0.000 0.310 121 M C -2.985 173.250 176.300 -0.108 0.000 1.204 121 M CA -2.465 52.768 55.300 -0.112 0.000 0.891 121 M CB 0.760 33.322 32.600 -0.064 0.000 1.732 121 M HN -0.259 nan 8.290 nan 0.000 0.467 122 P HA 0.073 nan 4.420 nan 0.000 0.269 122 P C -0.555 176.752 177.300 0.012 0.000 1.215 122 P CA -0.207 62.866 63.100 -0.046 0.000 0.780 122 P CB 0.180 31.824 31.700 -0.092 0.000 0.898 123 F N 2.391 122.264 119.950 -0.129 0.000 2.533 123 F HA 0.345 4.872 4.527 0.000 0.000 0.378 123 F C 1.489 177.226 175.800 -0.106 0.000 1.070 123 F CA 1.681 59.620 58.000 -0.101 0.000 1.172 123 F CB -0.732 38.200 39.000 -0.114 0.000 1.085 123 F HN 0.666 nan 8.300 nan 0.000 0.552 124 G N 3.123 111.725 108.800 -0.330 0.000 2.195 124 G HA2 -0.197 3.763 3.960 0.000 0.000 0.224 124 G HA3 -0.197 3.763 3.960 0.000 0.000 0.224 124 G C 0.214 175.009 174.900 -0.176 0.000 0.990 124 G CA 0.184 45.099 45.100 -0.309 0.000 0.639 124 G HN 1.547 nan 8.290 nan 0.000 0.514 125 S N -0.967 114.653 115.700 -0.134 0.000 2.612 125 S HA 0.767 5.237 4.470 0.000 0.000 0.203 125 S C 0.308 174.844 174.600 -0.107 0.000 0.965 125 S CA 0.850 58.985 58.200 -0.109 0.000 1.157 125 S CB 0.506 63.648 63.200 -0.096 0.000 1.526 125 S HN 1.895 nan 8.310 nan 0.000 0.423 126 A N 1.568 124.320 122.820 -0.114 0.000 2.346 126 A HA 0.619 4.939 4.320 0.000 0.000 0.252 126 A C 1.039 178.539 177.584 -0.140 0.000 1.089 126 A CA 0.004 51.965 52.037 -0.128 0.000 0.797 126 A CB -0.158 18.765 19.000 -0.129 0.000 1.047 126 A HN 0.793 nan 8.150 nan 0.000 0.494 127 Q N -1.181 118.508 119.800 -0.185 0.000 2.487 127 Q HA -0.181 4.159 4.340 0.000 0.000 0.279 127 Q C 0.550 176.442 176.000 -0.180 0.000 1.228 127 Q CA 1.038 56.707 55.803 -0.223 0.000 0.873 127 Q CB -2.503 26.135 28.738 -0.167 0.000 1.260 127 Q HN 1.118 nan 8.270 nan 0.000 0.471 128 T N -3.347 111.112 114.554 -0.159 0.000 3.054 128 T HA 0.430 4.780 4.350 0.000 0.000 0.255 128 T C 0.547 175.185 174.700 -0.103 0.000 1.035 128 T CA -0.255 61.778 62.100 -0.112 0.000 0.941 128 T CB 0.353 69.167 68.868 -0.090 0.000 1.026 128 T HN 0.199 nan 8.240 nan 0.000 0.533 129 L N 3.012 124.149 121.223 -0.143 0.000 2.307 129 L HA 0.541 4.881 4.340 0.000 0.000 0.282 129 L C 0.816 177.669 176.870 -0.029 0.000 1.051 129 L CA -0.976 53.816 54.840 -0.081 0.000 0.804 129 L CB 1.538 43.551 42.059 -0.077 0.000 1.197 129 L HN 0.268 nan 8.230 nan 0.000 0.431 130 S N 1.653 117.382 115.700 0.048 0.000 2.608 130 S HA 0.170 4.640 4.470 0.000 0.000 0.261 130 S C 1.225 175.947 174.600 0.203 0.000 1.314 130 S CA -0.838 57.438 58.200 0.126 0.000 0.992 130 S CB 1.319 64.575 63.200 0.094 0.000 0.935 130 S HN 0.331 nan 8.310 nan 0.000 0.564 131 V N 1.252 121.297 119.914 0.218 0.000 2.252 131 V HA -0.193 3.927 4.120 0.000 0.000 0.249 131 V C 2.313 178.555 176.094 0.246 0.000 1.056 131 V CA 2.456 64.859 62.300 0.172 0.000 1.022 131 V CB -1.060 30.860 31.823 0.161 0.000 0.641 131 V HN 0.855 nan 8.190 nan 0.000 0.445 132 D N -0.283 120.274 120.400 0.263 0.000 2.117 132 D HA -0.142 4.499 4.640 0.000 0.000 0.197 132 D C 1.947 178.390 176.300 0.240 0.000 0.987 132 D CA 1.236 55.417 54.000 0.303 0.000 0.829 132 D CB -0.412 40.500 40.800 0.186 0.000 0.961 132 D HN 0.424 nan 8.370 nan 0.000 0.460 133 D N -0.192 120.298 120.400 0.151 0.000 2.123 133 D HA -0.105 4.535 4.640 0.000 0.000 0.196 133 D C 1.948 178.309 176.300 0.101 0.000 0.992 133 D CA 1.212 55.276 54.000 0.107 0.000 0.833 133 D CB -0.453 40.383 40.800 0.060 0.000 0.954 133 D HN 0.191 nan 8.370 nan 0.000 0.455 134 T N 0.057 114.634 114.554 0.037 0.000 2.857 134 T HA -0.132 4.218 4.350 0.000 0.000 0.266 134 T C 1.770 176.475 174.700 0.009 0.000 1.048 134 T CA 0.686 62.700 62.100 -0.144 0.000 1.139 134 T CB -0.401 68.103 68.868 -0.605 0.000 0.874 134 T HN 0.142 nan 8.240 nan 0.000 0.455 135 Y N 1.799 122.267 120.300 0.279 0.000 2.128 135 Y HA -0.039 4.511 4.550 0.000 0.000 0.284 135 Y C 2.766 178.825 175.900 0.265 0.000 1.154 135 Y CA 0.605 58.929 58.100 0.373 0.000 1.149 135 Y CB -1.018 37.638 38.460 0.326 0.000 0.976 135 Y HN 0.202 nan 8.280 nan 0.000 0.505 136 A N 0.119 123.149 122.820 0.351 0.000 1.877 136 A HA -0.178 4.143 4.320 0.000 0.000 0.216 136 A C 2.295 180.040 177.584 0.268 0.000 1.186 136 A CA 1.891 54.083 52.037 0.257 0.000 0.620 136 A CB -1.119 17.986 19.000 0.175 0.000 0.822 136 A HN 0.464 nan 8.150 nan 0.000 0.443 137 I N -0.391 120.323 120.570 0.241 0.000 2.226 137 I HA -0.232 3.938 4.170 0.000 0.000 0.245 137 I C 2.549 178.844 176.117 0.295 0.000 1.100 137 I CA 1.753 63.227 61.300 0.289 0.000 1.374 137 I CB -0.544 37.602 38.000 0.245 0.000 1.057 137 I HN 0.272 nan 8.210 nan 0.000 0.413 138 T N 0.719 115.433 114.554 0.267 0.000 2.746 138 T HA -0.152 4.198 4.350 0.000 0.000 0.267 138 T C 2.073 176.922 174.700 0.249 0.000 1.039 138 T CA 1.365 63.619 62.100 0.258 0.000 1.142 138 T CB -0.318 68.770 68.868 0.367 0.000 0.866 138 T HN 0.481 nan 8.240 nan 0.000 0.444 139 A N 1.241 124.260 122.820 0.333 0.000 1.883 139 A HA -0.084 4.236 4.320 0.000 0.000 0.217 139 A C 2.015 179.769 177.584 0.283 0.000 1.186 139 A CA 1.553 53.811 52.037 0.367 0.000 0.624 139 A CB -1.023 18.221 19.000 0.406 0.000 0.822 139 A HN 0.496 nan 8.150 nan 0.000 0.444 140 F N 0.516 120.546 119.950 0.133 0.000 2.171 140 F HA -0.106 4.421 4.527 0.000 0.000 0.300 140 F C 1.841 177.643 175.800 0.004 0.000 1.090 140 F CA 1.554 59.598 58.000 0.074 0.000 1.293 140 F CB -0.264 38.740 39.000 0.008 0.000 1.013 140 F HN 0.138 nan 8.300 nan 0.000 0.486 141 L N -0.393 120.741 121.223 -0.147 0.000 2.093 141 L HA -0.224 4.116 4.340 0.000 0.000 0.208 141 L C 2.471 179.183 176.870 -0.263 0.000 1.085 141 L CA 0.985 55.647 54.840 -0.297 0.000 0.755 141 L CB -0.733 41.240 42.059 -0.144 0.000 0.904 141 L HN 0.218 nan 8.230 nan 0.000 0.435 142 L N -1.439 119.700 121.223 -0.140 0.000 2.017 142 L HA -0.283 4.057 4.340 0.000 0.000 0.208 142 L C 2.649 179.408 176.870 -0.186 0.000 1.073 142 L CA 1.495 56.236 54.840 -0.163 0.000 0.745 142 L CB -0.707 41.256 42.059 -0.160 0.000 0.894 142 L HN 0.205 nan 8.230 nan 0.000 0.432 143 Y N 0.523 120.673 120.300 -0.251 0.000 2.165 143 Y HA -0.280 4.270 4.550 0.000 0.000 0.286 143 Y C 2.717 178.433 175.900 -0.307 0.000 1.155 143 Y CA 1.811 59.769 58.100 -0.236 0.000 1.164 143 Y CB -0.287 38.081 38.460 -0.153 0.000 0.978 143 Y HN 0.061 nan 8.280 nan 0.000 0.513 144 S N 0.403 115.766 115.700 -0.562 0.000 2.447 144 S HA -0.139 4.331 4.470 0.000 0.000 0.233 144 S C 1.434 175.777 174.600 -0.428 0.000 1.006 144 S CA 1.082 58.925 58.200 -0.595 0.000 0.957 144 S CB -0.289 62.491 63.200 -0.700 0.000 0.773 144 S HN 0.551 nan 8.310 nan 0.000 0.507 145 N N 0.496 118.978 118.700 -0.364 0.000 2.322 145 N HA 0.105 4.845 4.740 0.000 0.000 0.194 145 N C 1.066 176.421 175.510 -0.258 0.000 1.126 145 N CA 0.623 53.510 53.050 -0.270 0.000 0.845 145 N CB 0.605 38.953 38.487 -0.231 0.000 0.976 145 N HN 0.494 nan 8.380 nan 0.000 0.475 146 G N 1.064 109.664 108.800 -0.334 0.000 2.143 146 G HA2 -0.244 3.716 3.960 0.000 0.000 0.248 146 G HA3 -0.244 3.716 3.960 0.000 0.000 0.248 146 G C 0.695 175.468 174.900 -0.212 0.000 0.991 146 G CA 0.112 45.040 45.100 -0.287 0.000 0.689 146 G HN 0.357 nan 8.290 nan 0.000 0.522 147 L N -0.769 120.325 121.223 -0.217 0.000 2.590 147 L HA 0.425 4.765 4.340 0.000 0.000 0.227 147 L C 1.202 177.929 176.870 -0.237 0.000 1.099 147 L CA 0.740 55.460 54.840 -0.200 0.000 0.872 147 L CB 0.419 42.356 42.059 -0.204 0.000 1.088 147 L HN 0.475 nan 8.230 nan 0.000 0.479 148 V N -5.265 114.516 119.914 -0.221 0.000 3.159 148 V HA 0.548 4.668 4.120 0.000 0.000 0.308 148 V C -0.703 175.413 176.094 0.037 0.000 1.190 148 V CA -1.058 61.102 62.300 -0.234 0.000 1.037 148 V CB 2.262 33.707 31.823 -0.631 0.000 1.060 148 V HN -0.174 nan 8.190 nan 0.000 0.437 149 E N 1.530 121.788 120.200 0.097 0.000 2.342 149 E HA 0.222 4.572 4.350 0.000 0.000 0.257 149 E C 0.282 177.008 176.600 0.210 0.000 1.150 149 E CA 0.235 56.752 56.400 0.195 0.000 0.926 149 E CB 1.058 30.836 29.700 0.129 0.000 1.074 149 E HN 1.003 nan 8.360 nan 0.000 0.449 150 D N -0.346 120.112 120.400 0.096 0.000 2.371 150 D HA -0.146 4.494 4.640 0.000 0.000 0.221 150 D C 0.498 176.753 176.300 -0.075 0.000 0.986 150 D CA 0.491 54.356 54.000 -0.225 0.000 0.899 150 D CB -0.083 40.514 40.800 -0.339 0.000 0.902 150 D HN 0.323 nan 8.370 nan 0.000 0.530 151 D N -0.821 119.604 120.400 0.042 0.000 2.395 151 D HA 0.016 4.657 4.640 0.000 0.000 0.213 151 D C 0.081 176.440 176.300 0.099 0.000 1.110 151 D CA -0.877 53.153 54.000 0.050 0.000 0.835 151 D CB -1.054 39.769 40.800 0.039 0.000 0.965 151 D HN 0.164 nan 8.370 nan 0.000 0.505 152 F N 1.655 121.608 119.950 0.006 0.000 2.572 152 F HA 0.263 4.790 4.527 0.000 0.000 0.370 152 F C -0.278 175.539 175.800 0.029 0.000 1.103 152 F CA -0.317 57.697 58.000 0.023 0.000 1.286 152 F CB 0.854 39.879 39.000 0.041 0.000 1.105 152 F HN -0.238 nan 8.300 nan 0.000 0.583 153 V N 8.063 127.520 119.914 -0.761 0.000 2.378 153 V HA 0.285 4.406 4.120 0.000 0.000 0.288 153 V C -0.603 174.937 176.094 -0.924 0.000 1.016 153 V CA -0.887 61.063 62.300 -0.584 0.000 0.840 153 V CB 1.189 32.821 31.823 -0.319 0.000 0.994 153 V HN 0.658 nan 8.190 nan 0.000 0.431 154 L N 6.208 127.151 121.223 -0.466 0.000 2.276 154 L HA 0.789 5.129 4.340 0.000 0.000 0.286 154 L C 0.446 177.210 176.870 -0.177 0.000 1.061 154 L CA 0.783 55.524 54.840 -0.166 0.000 0.807 154 L CB 1.531 43.779 42.059 0.314 0.000 1.177 154 L HN 0.936 nan 8.230 nan 0.000 0.429 155 T N -0.109 114.312 114.554 -0.223 0.000 2.864 155 T HA 0.343 4.693 4.350 0.000 0.000 0.289 155 T C 1.115 175.619 174.700 -0.326 0.000 1.082 155 T CA -0.041 61.812 62.100 -0.411 0.000 1.009 155 T CB 0.848 69.541 68.868 -0.292 0.000 1.234 155 T HN 0.712 nan 8.240 nan 0.000 0.526 156 H N 0.223 119.016 119.070 -0.462 0.000 2.489 156 H HA 0.044 4.600 4.556 0.000 0.000 0.293 156 H C 1.010 176.321 175.328 -0.028 0.000 1.066 156 H CA 1.372 57.333 56.048 -0.144 0.000 1.305 156 H CB -0.091 29.619 29.762 -0.087 0.000 1.386 156 H HN 0.694 nan 8.280 nan 0.000 0.551 157 E N 1.098 120.993 120.200 -0.508 0.000 2.250 157 E HA -0.063 4.287 4.350 0.000 0.000 0.192 157 E C 1.304 177.842 176.600 -0.103 0.000 0.986 157 E CA 0.713 56.913 56.400 -0.334 0.000 0.849 157 E CB -0.021 29.426 29.700 -0.423 0.000 0.797 157 E HN 0.675 nan 8.360 nan 0.000 0.482 158 N N 0.039 118.709 118.700 -0.051 0.000 2.236 158 N HA -0.052 4.688 4.740 0.000 0.000 0.196 158 N C 1.338 176.943 175.510 0.159 0.000 1.114 158 N CA -0.201 52.875 53.050 0.042 0.000 0.859 158 N CB -0.630 37.864 38.487 0.012 0.000 0.982 158 N HN -0.015 nan 8.380 nan 0.000 0.493 159 F N 2.607 122.587 119.950 0.051 0.000 2.095 159 F HA -0.174 4.353 4.527 0.000 0.000 0.298 159 F C 2.120 177.991 175.800 0.119 0.000 1.104 159 F CA 2.285 60.365 58.000 0.134 0.000 1.232 159 F CB -0.588 38.506 39.000 0.157 0.000 0.987 159 F HN 0.216 nan 8.300 nan 0.000 0.475 160 T N -2.309 112.454 114.554 0.349 0.000 3.160 160 T HA -0.060 4.290 4.350 0.000 0.000 0.257 160 T C 1.476 176.248 174.700 0.119 0.000 1.147 160 T CA 0.744 62.985 62.100 0.235 0.000 1.064 160 T CB -0.382 68.600 68.868 0.190 0.000 0.949 160 T HN 0.471 nan 8.240 nan 0.000 0.526 161 Q N 0.613 120.471 119.800 0.096 0.000 2.378 161 Q HA 0.135 4.475 4.340 0.000 0.000 0.205 161 Q C 0.276 176.298 176.000 0.036 0.000 0.954 161 Q CA 0.239 56.081 55.803 0.065 0.000 0.901 161 Q CB 0.082 28.863 28.738 0.073 0.000 0.981 161 Q HN 0.427 nan 8.270 nan 0.000 0.483 162 V N 1.760 121.676 119.914 0.003 0.000 2.470 162 V HA 0.087 4.207 4.120 0.000 0.000 0.276 162 V C -0.092 175.987 176.094 -0.024 0.000 1.040 162 V CA -0.121 62.147 62.300 -0.055 0.000 1.008 162 V CB 1.174 32.907 31.823 -0.150 0.000 0.990 162 V HN -0.083 nan 8.190 nan 0.000 0.477 163 V N 6.860 126.763 119.914 -0.018 0.000 2.409 163 V HA 0.427 4.547 4.120 0.000 0.000 0.291 163 V C 0.057 176.142 176.094 -0.015 0.000 1.020 163 V CA -0.581 61.727 62.300 0.013 0.000 0.848 163 V CB 1.629 33.466 31.823 0.023 0.000 0.990 163 V HN 0.630 nan 8.190 nan 0.000 0.430 164 L N 6.083 127.304 121.223 -0.004 0.000 2.418 164 L HA 0.286 4.627 4.340 0.000 0.000 0.265 164 L C -1.177 175.681 176.870 -0.021 0.000 1.143 164 L CA -1.410 53.417 54.840 -0.022 0.000 0.809 164 L CB 0.922 42.980 42.059 -0.002 0.000 1.124 164 L HN 0.407 nan 8.230 nan 0.000 0.456 165 P HA -0.153 nan 4.420 nan 0.000 0.216 165 P C 0.668 177.962 177.300 -0.011 0.000 1.153 165 P CA 1.269 64.357 63.100 -0.020 0.000 0.858 165 P CB 0.156 31.842 31.700 -0.023 0.000 0.789 166 N N -1.408 117.292 118.700 -0.000 0.000 2.327 166 N HA 0.176 4.916 4.740 0.000 0.000 0.231 166 N C 1.165 176.670 175.510 -0.009 0.000 1.130 166 N CA 0.019 53.065 53.050 -0.007 0.000 0.845 166 N CB -0.608 37.886 38.487 0.011 0.000 1.073 166 N HN -0.120 nan 8.380 nan 0.000 0.496 167 A N 0.229 123.025 122.820 -0.040 0.000 1.986 167 A HA -0.142 4.178 4.320 0.000 0.000 0.220 167 A C 1.481 179.056 177.584 -0.015 0.000 1.171 167 A CA 1.376 53.358 52.037 -0.093 0.000 0.640 167 A CB -0.175 18.815 19.000 -0.017 0.000 0.811 167 A HN 0.489 nan 8.150 nan 0.000 0.451 168 E N -0.862 119.351 120.200 0.021 0.000 2.437 168 E HA 0.179 4.529 4.350 0.000 0.000 0.195 168 E C 1.213 177.825 176.600 0.021 0.000 1.029 168 E CA 0.185 56.614 56.400 0.048 0.000 0.948 168 E CB 0.173 29.893 29.700 0.032 0.000 1.082 168 E HN 0.548 nan 8.360 nan 0.000 0.456 169 G N 0.459 109.237 108.800 -0.037 0.000 2.985 169 G HA2 0.056 4.016 3.960 0.000 0.000 0.209 169 G HA3 0.056 4.016 3.960 0.000 0.000 0.209 169 G C 0.036 174.567 174.900 -0.614 0.000 1.165 169 G CA 0.064 44.966 45.100 -0.329 0.000 0.776 169 G HN 0.002 nan 8.290 nan 0.000 0.541 170 F N -0.523 119.404 119.950 -0.037 0.000 2.588 170 F HA 0.636 5.163 4.527 0.000 0.000 0.314 170 F C -0.544 175.308 175.800 0.087 0.000 1.069 170 F CA -1.662 56.302 58.000 -0.060 0.000 0.931 170 F CB 1.858 40.769 39.000 -0.148 0.000 1.260 170 F HN 0.139 nan 8.300 nan 0.000 0.465 171 Y N -0.585 119.797 120.300 0.136 0.000 2.534 171 Y HA 0.834 5.384 4.550 0.000 0.000 0.345 171 Y C -3.084 172.858 175.900 0.071 0.000 1.031 171 Y CA -3.162 54.985 58.100 0.079 0.000 1.022 171 Y CB -0.215 38.261 38.460 0.027 0.000 1.292 171 Y HN 0.338 nan 8.280 nan 0.000 0.459 172 P HA 0.055 nan 4.420 nan 0.000 0.267 172 P C -0.650 176.706 177.300 0.093 0.000 1.200 172 P CA -0.105 63.049 63.100 0.090 0.000 0.772 172 P CB 0.551 32.303 31.700 0.087 0.000 0.855 173 D N 2.220 122.630 120.400 0.017 0.000 2.772 173 D HA -0.124 4.516 4.640 0.000 0.000 0.227 173 D C 0.161 176.477 176.300 0.028 0.000 1.114 173 D CA 0.509 54.510 54.000 0.001 0.000 0.832 173 D CB 0.140 40.936 40.800 -0.006 0.000 1.154 173 D HN 0.383 nan 8.370 nan 0.000 0.514 174 D N 2.431 122.856 120.400 0.041 0.000 2.571 174 D HA 0.050 4.690 4.640 0.000 0.000 0.239 174 D C 1.202 177.420 176.300 -0.136 0.000 1.267 174 D CA -0.350 53.649 54.000 -0.001 0.000 0.823 174 D CB -0.177 40.673 40.800 0.083 0.000 1.056 174 D HN 0.323 nan 8.370 nan 0.000 0.494 175 R N 0.954 121.303 120.500 -0.252 0.000 2.139 175 R HA -0.137 4.203 4.340 0.000 0.000 0.243 175 R C 1.325 177.122 176.300 -0.838 0.000 1.145 175 R CA 1.837 57.618 56.100 -0.532 0.000 0.976 175 R CB -0.163 29.746 30.300 -0.653 0.000 0.866 175 R HN 0.315 nan 8.270 nan 0.000 0.449 176 D N 0.174 120.188 120.400 -0.642 0.000 2.218 176 D HA -0.201 4.439 4.640 0.000 0.000 0.204 176 D C 1.426 177.634 176.300 -0.154 0.000 0.976 176 D CA 1.315 55.114 54.000 -0.335 0.000 0.853 176 D CB -0.198 40.574 40.800 -0.048 0.000 0.939 176 D HN 0.353 nan 8.370 nan 0.000 0.481 177 Q N -0.546 119.158 119.800 -0.159 0.000 2.226 177 Q HA 0.035 4.375 4.340 0.000 0.000 0.199 177 Q C 1.860 177.784 176.000 -0.127 0.000 0.945 177 Q CA 1.491 57.233 55.803 -0.103 0.000 0.861 177 Q CB 0.267 28.959 28.738 -0.077 0.000 0.953 177 Q HN 0.526 nan 8.270 nan 0.000 0.490 178 T N -2.952 111.500 114.554 -0.169 0.000 3.022 178 T HA 0.193 4.544 4.350 0.000 0.000 0.250 178 T C 1.231 175.773 174.700 -0.263 0.000 1.060 178 T CA 0.131 62.131 62.100 -0.167 0.000 1.013 178 T CB 0.371 69.172 68.868 -0.112 0.000 0.982 178 T HN 0.120 nan 8.240 nan 0.000 0.508 179 E N -0.743 119.249 120.200 -0.346 0.000 2.564 179 E HA 0.174 4.524 4.350 0.000 0.000 0.203 179 E C 1.241 177.602 176.600 -0.398 0.000 0.867 179 E CA -0.104 55.951 56.400 -0.574 0.000 1.250 179 E CB 0.133 29.610 29.700 -0.372 0.000 1.215 179 E HN 0.219 nan 8.360 nan 0.000 0.566 180 Y N 1.122 121.304 120.300 -0.197 0.000 2.165 180 Y HA -0.081 4.469 4.550 0.000 0.000 0.286 180 Y C -0.658 175.200 175.900 -0.070 0.000 1.155 180 Y CA 0.581 58.641 58.100 -0.067 0.000 1.164 180 Y CB -1.907 36.548 38.460 -0.008 0.000 0.978 180 Y HN 0.156 nan 8.280 nan 0.000 0.513 181 P HA -0.114 nan 4.420 nan 0.000 0.218 181 P C 1.773 179.070 177.300 -0.005 0.000 1.149 181 P CA 1.410 64.523 63.100 0.021 0.000 0.817 181 P CB -0.104 31.590 31.700 -0.010 0.000 0.785 182 L N -2.572 118.588 121.223 -0.106 0.000 2.109 182 L HA -0.070 4.270 4.340 0.000 0.000 0.207 182 L C 1.829 178.777 176.870 0.129 0.000 1.086 182 L CA 1.218 56.008 54.840 -0.083 0.000 0.760 182 L CB -0.770 41.129 42.059 -0.266 0.000 0.910 182 L HN -0.073 nan 8.230 nan 0.000 0.437 183 F N -0.753 119.242 119.950 0.075 0.000 2.797 183 F HA 0.076 4.603 4.527 0.000 0.000 0.302 183 F C 1.991 177.815 175.800 0.040 0.000 1.130 183 F CA -0.083 57.954 58.000 0.061 0.000 1.387 183 F CB -0.635 38.416 39.000 0.085 0.000 1.107 183 F HN -0.077 nan 8.300 nan 0.000 0.577 184 S N -0.751 115.066 115.700 0.195 0.000 2.572 184 S HA 0.098 4.568 4.470 0.000 0.000 0.228 184 S C 0.772 175.418 174.600 0.078 0.000 0.963 184 S CA -0.303 57.962 58.200 0.107 0.000 0.939 184 S CB 0.171 63.415 63.200 0.074 0.000 0.804 184 S HN -0.035 nan 8.310 nan 0.000 0.480 185 K N 2.014 122.468 120.400 0.090 0.000 2.168 185 K HA 0.247 4.567 4.320 0.000 0.000 0.258 185 K C 0.257 176.888 176.600 0.053 0.000 1.010 185 K CA -0.335 55.990 56.287 0.063 0.000 0.929 185 K CB 0.365 32.905 32.500 0.067 0.000 0.998 185 K HN 0.077 nan 8.250 nan 0.000 0.479 186 E N 3.077 123.299 120.200 0.037 0.000 2.415 186 E HA 0.037 4.387 4.350 0.000 0.000 0.260 186 E C -1.965 174.652 176.600 0.028 0.000 1.016 186 E CA -0.924 55.492 56.400 0.028 0.000 0.924 186 E CB 0.154 29.866 29.700 0.020 0.000 0.961 186 E HN 0.235 nan 8.360 nan 0.000 0.459 187 P HA 0.146 nan 4.420 nan 0.000 0.278 187 P C -0.579 176.728 177.300 0.012 0.000 1.258 187 P CA -0.711 62.400 63.100 0.019 0.000 0.811 187 P CB 0.949 32.655 31.700 0.010 0.000 1.063 188 c N 2.341 120.947 118.600 0.010 0.000 2.637 188 c HA 0.224 4.794 4.570 0.000 0.000 0.418 188 c C 1.657 175.749 174.090 0.003 0.000 1.319 188 c CA -0.284 56.049 56.329 0.007 0.000 1.949 188 c CB -1.052 41.463 42.510 0.007 0.000 2.639 188 c HN 0.493 nan 8.230 nan 0.000 0.594 189 M N 3.042 122.643 119.600 0.002 0.000 2.638 189 M HA 0.200 4.680 4.480 0.000 0.000 0.256 189 M C 0.660 176.960 176.300 -0.000 0.000 1.282 189 M CA 0.733 56.033 55.300 0.000 0.000 1.155 189 M CB -0.604 31.997 32.600 0.001 0.000 1.345 189 M HN 0.695 nan 8.290 nan 0.000 0.523 190 T N 0.874 115.429 114.554 0.001 0.000 2.916 190 T HA 0.282 4.632 4.350 0.000 0.000 0.298 190 T C -0.689 174.012 174.700 0.001 0.000 1.031 190 T CA -0.568 61.533 62.100 0.001 0.000 0.993 190 T CB 2.262 71.130 68.868 0.001 0.000 1.045 190 T HN 0.152 nan 8.240 nan 0.000 0.454 191 D N 0.793 121.194 120.400 0.001 0.000 2.689 191 D HA -0.146 4.495 4.640 0.000 0.000 0.237 191 D C -0.063 176.238 176.300 0.002 0.000 1.148 191 D CA 0.435 54.436 54.000 0.001 0.000 0.656 191 D CB -1.428 39.373 40.800 0.002 0.000 1.050 191 D HN 0.555 nan 8.370 nan 0.000 0.426 192 c N 0.655 119.255 118.600 0.001 0.000 2.601 192 c HA 0.556 5.127 4.570 0.000 0.000 0.409 192 c C 1.537 175.628 174.090 0.002 0.000 1.293 192 c CA -0.585 55.746 56.329 0.002 0.000 2.101 192 c CB 0.901 43.411 42.510 0.001 0.000 2.639 192 c HN 0.552 nan 8.230 nan 0.000 0.592 193 A N 3.352 126.174 122.820 0.004 0.000 3.056 193 A HA 0.510 4.830 4.320 0.000 0.000 0.274 193 A C 0.169 177.756 177.584 0.004 0.000 1.661 193 A CA -0.149 51.891 52.037 0.004 0.000 1.363 193 A CB -0.619 18.385 19.000 0.006 0.000 1.139 193 A HN 1.123 nan 8.150 nan 0.000 0.598 194 V N -0.908 119.007 119.914 0.002 0.000 2.769 194 V HA 0.932 5.052 4.120 0.000 0.000 0.312 194 V C 0.416 176.510 176.094 -0.000 0.000 1.061 194 V CA -0.404 61.896 62.300 0.000 0.000 0.931 194 V CB 1.337 33.158 31.823 -0.003 0.000 1.010 194 V HN 0.675 nan 8.190 nan 0.000 0.433 195 G N 0.888 109.688 108.800 -0.000 0.000 2.390 195 G HA2 0.514 4.474 3.960 0.000 0.000 0.270 195 G HA3 0.514 4.474 3.960 0.000 0.000 0.270 195 G C 0.249 175.147 174.900 -0.003 0.000 1.211 195 G CA 0.159 45.259 45.100 -0.001 0.000 0.842 195 G HN 1.933 nan 8.290 nan 0.000 0.519 196 V N -0.082 119.831 119.914 -0.003 0.000 3.078 196 V HA 0.369 4.489 4.120 0.000 0.000 0.344 196 V C 0.354 176.446 176.094 -0.003 0.000 1.409 196 V CA -0.430 61.868 62.300 -0.004 0.000 1.146 196 V CB -0.332 31.489 31.823 -0.004 0.000 1.126 196 V HN 0.704 nan 8.190 nan 0.000 0.513 197 E N 1.412 121.610 120.200 -0.003 0.000 2.316 197 E HA 0.374 4.724 4.350 0.000 0.000 0.275 197 E C -0.421 176.177 176.600 -0.003 0.000 1.029 197 E CA -0.648 55.750 56.400 -0.003 0.000 0.871 197 E CB 1.049 30.747 29.700 -0.002 0.000 1.022 197 E HN 0.622 nan 8.360 nan 0.000 0.418 198 I N 4.773 125.341 120.570 -0.003 0.000 2.517 198 I HA -0.044 4.126 4.170 0.000 0.000 0.285 198 I C 1.406 177.521 176.117 -0.003 0.000 1.106 198 I CA 0.331 61.629 61.300 -0.004 0.000 1.402 198 I CB 0.885 38.883 38.000 -0.004 0.000 1.399 198 I HN 0.735 nan 8.210 nan 0.000 0.535 199 T N 2.135 116.686 114.554 -0.004 0.000 2.999 199 T HA 0.254 4.604 4.350 0.000 0.000 0.247 199 T C 0.615 175.313 174.700 -0.004 0.000 1.012 199 T CA -0.071 62.027 62.100 -0.003 0.000 1.048 199 T CB 0.504 69.371 68.868 -0.003 0.000 1.020 199 T HN 0.257 nan 8.240 nan 0.000 0.478 200 K N 1.339 121.737 120.400 -0.004 0.000 2.422 200 K HA 0.619 4.940 4.320 0.000 0.000 0.251 200 K C -1.143 175.454 176.600 -0.005 0.000 0.933 200 K CA -0.430 55.854 56.287 -0.004 0.000 0.798 200 K CB 2.909 35.406 32.500 -0.005 0.000 1.238 200 K HN 0.210 nan 8.250 nan 0.000 0.428 201 R N 0.716 121.213 120.500 -0.005 0.000 2.502 201 R HA 0.391 4.731 4.340 0.000 0.000 0.300 201 R C 0.631 176.928 176.300 -0.005 0.000 0.984 201 R CA -0.505 55.592 56.100 -0.005 0.000 0.882 201 R CB 1.738 32.035 30.300 -0.004 0.000 1.180 201 R HN 0.770 nan 8.270 nan 0.000 0.444 202 A N 2.756 125.573 122.820 -0.005 0.000 1.978 202 A HA -0.142 4.178 4.320 0.000 0.000 0.220 202 A C 1.913 179.494 177.584 -0.005 0.000 1.170 202 A CA 1.926 53.960 52.037 -0.005 0.000 0.636 202 A CB -0.462 18.534 19.000 -0.005 0.000 0.810 202 A HN 0.584 nan 8.150 nan 0.000 0.448 203 V N -1.901 118.010 119.914 -0.005 0.000 2.720 203 V HA -0.220 3.900 4.120 0.000 0.000 0.256 203 V C 1.555 177.646 176.094 -0.005 0.000 1.082 203 V CA 2.255 64.552 62.300 -0.005 0.000 1.101 203 V CB -0.943 30.877 31.823 -0.004 0.000 0.693 203 V HN 0.392 nan 8.190 nan 0.000 0.479 204 D N 0.667 121.064 120.400 -0.005 0.000 2.178 204 D HA -0.088 4.552 4.640 0.000 0.000 0.201 204 D C 1.894 178.190 176.300 -0.006 0.000 0.980 204 D CA 1.455 55.452 54.000 -0.005 0.000 0.842 204 D CB -0.092 40.705 40.800 -0.005 0.000 0.948 204 D HN 0.479 nan 8.370 nan 0.000 0.472 205 L N 0.144 121.363 121.223 -0.006 0.000 2.127 205 L HA 0.029 4.369 4.340 0.000 0.000 0.203 205 L C 0.663 177.529 176.870 -0.007 0.000 1.080 205 L CA 0.343 55.179 54.840 -0.007 0.000 0.768 205 L CB -0.606 41.448 42.059 -0.007 0.000 0.924 205 L HN -0.040 nan 8.230 nan 0.000 0.444 206 N N -0.636 118.060 118.700 -0.006 0.000 2.727 206 N HA -0.162 4.578 4.740 0.000 0.000 0.251 206 N C 0.131 175.637 175.510 -0.007 0.000 1.040 206 N CA 0.828 53.875 53.050 -0.006 0.000 0.712 206 N CB -0.793 37.691 38.487 -0.006 0.000 0.912 206 N HN 0.221 nan 8.380 nan 0.000 0.545 207 V N -2.925 116.984 119.914 -0.008 0.000 3.070 207 V HA 0.449 4.569 4.120 0.000 0.000 0.345 207 V C 0.657 176.746 176.094 -0.008 0.000 1.403 207 V CA 0.167 62.462 62.300 -0.009 0.000 1.155 207 V CB 0.617 32.434 31.823 -0.010 0.000 1.140 207 V HN 0.245 nan 8.190 nan 0.000 0.505 208 T N 3.558 118.108 114.554 -0.007 0.000 2.882 208 T HA 0.546 4.896 4.350 0.000 0.000 0.287 208 T C -2.364 172.333 174.700 -0.005 0.000 0.992 208 T CA -0.732 61.364 62.100 -0.006 0.000 1.076 208 T CB 1.363 70.228 68.868 -0.005 0.000 0.961 208 T HN 0.328 nan 8.240 nan 0.000 0.490 209 P HA 0.213 nan 4.420 nan 0.000 0.268 209 P C -0.373 176.925 177.300 -0.004 0.000 1.208 209 P CA -0.138 62.959 63.100 -0.004 0.000 0.777 209 P CB 0.552 32.250 31.700 -0.003 0.000 0.875 210 E N 0.642 120.840 120.200 -0.004 0.000 2.277 210 E HA 0.292 4.642 4.350 0.000 0.000 0.266 210 E C -0.710 175.888 176.600 -0.003 0.000 0.901 210 E CA -0.847 55.551 56.400 -0.003 0.000 0.782 210 E CB 1.311 31.009 29.700 -0.003 0.000 1.228 210 E HN 0.404 nan 8.360 nan 0.000 0.424 211 D N 1.374 121.773 120.400 -0.002 0.000 2.398 211 D HA 0.062 4.702 4.640 0.000 0.000 0.247 211 D C -1.529 174.770 176.300 -0.002 0.000 1.227 211 D CA -1.716 52.283 54.000 -0.002 0.000 0.980 211 D CB 0.323 41.122 40.800 -0.002 0.000 1.106 211 D HN 0.152 nan 8.370 nan 0.000 0.493 212 P HA -0.090 nan 4.420 nan 0.000 0.222 212 P C 0.423 177.722 177.300 -0.002 0.000 1.147 212 P CA 0.965 64.064 63.100 -0.002 0.000 0.790 212 P CB 0.123 31.822 31.700 -0.001 0.000 0.780 213 D N -1.975 118.424 120.400 -0.002 0.000 2.349 213 D HA 0.085 4.725 4.640 0.000 0.000 0.224 213 D C 1.447 177.746 176.300 -0.002 0.000 1.029 213 D CA 0.600 54.599 54.000 -0.002 0.000 0.879 213 D CB -0.864 39.935 40.800 -0.002 0.000 0.906 213 D HN 0.211 nan 8.370 nan 0.000 0.528 214 G N 0.130 108.928 108.800 -0.002 0.000 2.195 214 G HA2 -0.315 3.645 3.960 0.000 0.000 0.246 214 G HA3 -0.315 3.645 3.960 0.000 0.000 0.246 214 G C 0.408 175.306 174.900 -0.003 0.000 0.984 214 G CA -0.066 45.033 45.100 -0.003 0.000 0.633 214 G HN 0.460 nan 8.290 nan 0.000 0.525 215 R N 1.050 121.548 120.500 -0.003 0.000 2.679 215 R HA 0.392 4.732 4.340 0.000 0.000 0.269 215 R C -2.303 173.996 176.300 -0.003 0.000 1.076 215 R CA -1.454 54.644 56.100 -0.003 0.000 1.160 215 R CB 0.067 30.365 30.300 -0.002 0.000 1.054 215 R HN 0.090 nan 8.270 nan 0.000 0.507 216 P HA -0.098 nan 4.420 nan 0.000 0.262 216 P C -0.817 176.482 177.300 -0.002 0.000 1.182 216 P CA 0.438 63.536 63.100 -0.003 0.000 0.761 216 P CB 0.465 32.163 31.700 -0.003 0.000 0.795 217 A N 3.774 126.592 122.820 -0.002 0.000 2.540 217 A HA 0.402 4.722 4.320 0.000 0.000 0.239 217 A C 1.581 179.165 177.584 -0.001 0.000 1.061 217 A CA 0.753 52.789 52.037 -0.002 0.000 0.758 217 A CB -1.199 17.800 19.000 -0.002 0.000 0.991 217 A HN 0.892 nan 8.150 nan 0.000 0.502 218 G N 1.649 110.448 108.800 -0.001 0.000 2.159 218 G HA2 -0.208 3.752 3.960 0.000 0.000 0.256 218 G HA3 -0.208 3.752 3.960 0.000 0.000 0.256 218 G C 0.518 175.417 174.900 -0.001 0.000 0.977 218 G CA 0.374 45.474 45.100 -0.001 0.000 0.652 218 G HN 1.206 nan 8.290 nan 0.000 0.531 219 S N 1.445 117.144 115.700 -0.001 0.000 2.563 219 S HA 0.435 4.906 4.470 0.000 0.000 0.284 219 S C 1.163 175.762 174.600 -0.001 0.000 1.331 219 S CA -0.067 58.132 58.200 -0.001 0.000 1.047 219 S CB 0.322 63.521 63.200 -0.002 0.000 0.859 219 S HN 0.329 nan 8.310 nan 0.000 0.514 220 M N 3.372 122.971 119.600 -0.001 0.000 2.248 220 M HA 0.168 4.649 4.480 0.000 0.000 0.345 220 M C -1.998 174.301 176.300 -0.001 0.000 1.243 220 M CA -1.979 53.321 55.300 -0.001 0.000 1.090 220 M CB -1.229 31.371 32.600 -0.001 0.000 1.683 220 M HN 0.317 nan 8.290 nan 0.000 0.450 221 P HA 0.040 nan 4.420 nan 0.000 0.269 221 P C -0.518 176.781 177.300 -0.001 0.000 1.209 221 P CA -0.171 62.928 63.100 -0.001 0.000 0.776 221 P CB 0.315 32.015 31.700 -0.001 0.000 0.876 222 D N 2.069 122.468 120.400 -0.001 0.000 2.338 222 D HA 0.020 4.660 4.640 0.000 0.000 0.255 222 D C 0.956 177.256 176.300 -0.001 0.000 1.237 222 D CA 0.093 54.092 54.000 -0.001 0.000 0.883 222 D CB 0.264 41.063 40.800 -0.001 0.000 1.087 222 D HN 0.252 nan 8.370 nan 0.000 0.485 223 L N 2.992 124.214 121.223 -0.001 0.000 2.465 223 L HA 0.069 4.409 4.340 0.000 0.000 0.224 223 L C 2.177 179.046 176.870 -0.001 0.000 1.145 223 L CA 0.613 55.452 54.840 -0.001 0.000 0.834 223 L CB -0.013 42.045 42.059 -0.001 0.000 0.944 223 L HN 0.470 nan 8.230 nan 0.000 0.451 224 G N -0.228 108.571 108.800 -0.001 0.000 2.813 224 G HA2 0.274 4.234 3.960 0.000 0.000 0.209 224 G HA3 0.274 4.234 3.960 0.000 0.000 0.209 224 G C 0.611 175.510 174.900 -0.001 0.000 1.150 224 G CA 0.486 45.585 45.100 -0.001 0.000 0.785 224 G HN 0.357 nan 8.290 nan 0.000 0.535 225 A N -0.247 122.572 122.820 -0.001 0.000 2.299 225 A HA 0.850 5.170 4.320 0.000 0.000 0.332 225 A C 0.501 178.084 177.584 -0.001 0.000 1.131 225 A CA 0.000 52.037 52.037 -0.001 0.000 0.844 225 A CB 0.878 19.878 19.000 -0.001 0.000 1.251 225 A HN 0.842 nan 8.150 nan 0.000 0.486 226 A N 0.121 122.941 122.820 -0.001 0.000 2.483 226 A HA 0.518 4.838 4.320 0.000 0.000 0.238 226 A C 0.846 178.430 177.584 -0.001 0.000 1.070 226 A CA 0.365 52.401 52.037 -0.001 0.000 0.770 226 A CB -0.452 18.547 19.000 -0.001 0.000 1.008 226 A HN 2.194 nan 8.150 nan 0.000 0.497 227 A N 1.275 124.094 122.820 -0.000 0.000 2.425 227 A HA 0.552 4.872 4.320 0.000 0.000 0.242 227 A C 0.914 178.498 177.584 -0.000 0.000 1.077 227 A CA 0.180 52.217 52.037 -0.000 0.000 0.781 227 A CB -0.254 18.746 19.000 -0.000 0.000 1.020 227 A HN 2.248 nan 8.150 nan 0.000 0.494 228 A N 1.372 124.191 122.820 -0.000 0.000 2.462 228 A HA 0.636 4.956 4.320 0.000 0.000 0.243 228 A C -0.376 177.208 177.584 -0.000 0.000 1.076 228 A CA 0.460 52.497 52.037 -0.000 0.000 0.773 228 A CB -0.948 18.052 19.000 -0.000 0.000 1.010 228 A HN 2.169 nan 8.150 nan 0.000 0.493 229 P HA 0.000 nan 4.420 nan 0.000 0.216 229 P CA 0.000 nan 63.100 nan 0.000 0.800 229 P CB 0.000 nan 31.700 nan 0.000 0.726