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 3npu_1_B DATA FIRST_RESID 3 DATA SEQUENCE DLKASSLRAL KLMHLATAND DDTDEKVIAL CHQAKTPVGT TDAIYIYPRF DATA SEQUENCE IPIARKTLKE QGTPEIRIWT STNFPHGNDD IDIALAETRA AIAYGADGVA DATA SEQUENCE VVFPYRALMA GNEQVGFDLV KACKEACAAA NVLLSVIIET GELKDEALIR DATA SEQUENCE KASEISIKAG ADHIVTSTGK VAVGATPESA RIMMEVIRDM GVEKTVGFIP DATA SEQUENCE AGGVRTAEDA QKYLAIADEL FGADWADARH YAFGASSLLA SLLKALGHG 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.305 176.300 0.008 0.000 2.045 3 D CA 0.000 54.003 54.000 0.005 0.000 0.868 3 D CB 0.000 40.800 40.800 0.000 0.000 0.688 4 L N 0.876 122.103 121.223 0.008 0.000 2.093 4 L HA 0.171 4.476 4.340 -0.057 0.000 0.208 4 L C 2.313 179.194 176.870 0.018 0.000 1.085 4 L CA 2.428 57.275 54.840 0.012 0.000 0.755 4 L CB -0.336 41.728 42.059 0.009 0.000 0.904 4 L HN 0.346 nan 8.230 nan 0.000 0.435 5 K N -0.705 119.706 120.400 0.017 0.000 2.009 5 K HA -0.148 4.137 4.320 -0.057 0.000 0.210 5 K C 2.004 178.620 176.600 0.025 0.000 1.049 5 K CA 1.556 57.857 56.287 0.023 0.000 0.929 5 K CB -0.383 32.129 32.500 0.019 0.000 0.714 5 K HN 0.449 nan 8.250 nan 0.000 0.440 6 A N 1.320 124.152 122.820 0.021 0.000 1.929 6 A HA -0.135 4.150 4.320 -0.057 0.000 0.216 6 A C 2.216 179.814 177.584 0.024 0.000 1.176 6 A CA 1.982 54.032 52.037 0.021 0.000 0.628 6 A CB -0.479 18.531 19.000 0.017 0.000 0.816 6 A HN 0.421 nan 8.150 nan 0.000 0.444 7 S N -0.609 115.105 115.700 0.023 0.000 2.406 7 S HA -0.080 4.355 4.470 -0.057 0.000 0.228 7 S C 1.962 176.584 174.600 0.036 0.000 1.020 7 S CA 1.475 59.691 58.200 0.028 0.000 0.965 7 S CB -0.556 62.659 63.200 0.024 0.000 0.798 7 S HN 0.385 nan 8.310 nan 0.000 0.488 8 S N 1.782 117.502 115.700 0.034 0.000 2.399 8 S HA 0.044 4.480 4.470 -0.057 0.000 0.231 8 S C 1.665 176.287 174.600 0.036 0.000 1.022 8 S CA 1.149 59.371 58.200 0.038 0.000 0.983 8 S CB -0.557 62.665 63.200 0.036 0.000 0.803 8 S HN 0.461 nan 8.310 nan 0.000 0.480 9 L N 2.034 123.278 121.223 0.034 0.000 2.072 9 L HA 0.077 4.382 4.340 -0.057 0.000 0.205 9 L C 2.108 178.995 176.870 0.029 0.000 1.079 9 L CA 1.601 56.460 54.840 0.031 0.000 0.752 9 L CB -0.489 41.588 42.059 0.031 0.000 0.906 9 L HN 0.097 nan 8.230 nan 0.000 0.436 10 R N -0.627 119.892 120.500 0.031 0.000 2.092 10 R HA -0.051 4.255 4.340 -0.057 0.000 0.231 10 R C 2.209 178.531 176.300 0.037 0.000 1.119 10 R CA 1.165 57.283 56.100 0.030 0.000 0.970 10 R CB -0.558 29.759 30.300 0.029 0.000 0.864 10 R HN 0.493 nan 8.270 nan 0.000 0.440 11 A N 1.355 124.203 122.820 0.048 0.000 1.872 11 A HA -0.101 4.184 4.320 -0.057 0.000 0.214 11 A C 2.139 179.752 177.584 0.047 0.000 1.187 11 A CA 0.746 52.820 52.037 0.061 0.000 0.614 11 A CB -0.569 18.475 19.000 0.073 0.000 0.826 11 A HN 0.274 nan 8.150 nan 0.000 0.442 12 L N -0.363 120.881 121.223 0.035 0.000 1.997 12 L HA -0.252 4.054 4.340 -0.057 0.000 0.216 12 L C 2.141 179.031 176.870 0.032 0.000 1.074 12 L CA 1.976 56.830 54.840 0.023 0.000 0.763 12 L CB -0.251 41.815 42.059 0.012 0.000 0.890 12 L HN 0.178 nan 8.230 nan 0.000 0.434 13 K N -0.170 120.250 120.400 0.034 0.000 2.360 13 K HA -0.091 4.195 4.320 -0.057 0.000 0.201 13 K C 1.608 178.251 176.600 0.070 0.000 1.046 13 K CA 1.208 57.520 56.287 0.041 0.000 0.940 13 K CB -0.295 32.223 32.500 0.031 0.000 0.748 13 K HN 0.435 nan 8.250 nan 0.000 0.465 14 L N -0.339 120.932 121.223 0.080 0.000 2.906 14 L HA 0.289 4.595 4.340 -0.057 0.000 0.255 14 L C 0.482 177.476 176.870 0.206 0.000 1.166 14 L CA -0.332 54.588 54.840 0.134 0.000 0.977 14 L CB 0.366 42.425 42.059 0.001 0.000 1.313 14 L HN 0.075 nan 8.230 nan 0.000 0.549 15 M N 0.191 119.871 119.600 0.133 0.000 2.233 15 M HA 0.169 4.614 4.480 -0.057 0.000 0.350 15 M C -0.420 176.003 176.300 0.205 0.000 1.176 15 M CA 0.040 55.401 55.300 0.102 0.000 1.150 15 M CB 0.571 33.187 32.600 0.026 0.000 1.530 15 M HN 0.126 nan 8.290 nan 0.000 0.459 16 H N 4.877 123.881 119.070 -0.110 0.000 2.690 16 H HA 0.255 4.776 4.556 -0.058 0.000 0.289 16 H C -0.973 174.182 175.328 -0.287 0.000 1.089 16 H CA -0.956 54.995 56.048 -0.161 0.000 1.299 16 H CB 0.873 30.550 29.762 -0.142 0.000 1.405 16 H HN 0.429 nan 8.280 nan 0.000 0.463 17 L N 3.887 125.039 121.223 -0.117 0.000 2.281 17 L HA 0.443 4.748 4.340 -0.057 0.000 0.285 17 L C -0.386 176.361 176.870 -0.205 0.000 1.074 17 L CA -0.231 54.495 54.840 -0.190 0.000 0.817 17 L CB 0.125 42.114 42.059 -0.116 0.000 1.168 17 L HN 0.639 nan 8.230 nan 0.000 0.434 18 A N 3.424 126.046 122.820 -0.331 0.000 2.356 18 A HA 0.811 5.097 4.320 -0.057 0.000 0.323 18 A C -0.478 177.007 177.584 -0.164 0.000 1.119 18 A CA -0.428 51.474 52.037 -0.226 0.000 0.790 18 A CB 1.561 20.226 19.000 -0.558 0.000 1.273 18 A HN 0.681 nan 8.150 nan 0.000 0.452 19 T N -0.165 114.327 114.554 -0.104 0.000 2.952 19 T HA 0.629 4.945 4.350 -0.057 0.000 0.305 19 T C -0.938 173.634 174.700 -0.214 0.000 1.064 19 T CA 0.374 62.384 62.100 -0.150 0.000 1.008 19 T CB 1.190 69.939 68.868 -0.198 0.000 1.078 19 T HN 1.938 nan 8.240 nan 0.000 0.459 20 A N 4.691 127.393 122.820 -0.197 0.000 3.422 20 A HA 0.450 4.736 4.320 -0.057 0.000 0.271 20 A C -0.310 177.232 177.584 -0.069 0.000 1.104 20 A CA -0.714 51.053 52.037 -0.451 0.000 0.899 20 A CB 0.040 18.812 19.000 -0.379 0.000 1.309 20 A HN 0.790 nan 8.150 nan 0.000 0.580 21 N N 0.077 118.803 118.700 0.045 0.000 2.430 21 N HA 0.462 5.167 4.740 -0.057 0.000 0.298 21 N C 0.671 176.382 175.510 0.335 0.000 1.130 21 N CA 0.151 53.308 53.050 0.179 0.000 0.894 21 N CB 1.524 40.059 38.487 0.080 0.000 1.209 21 N HN 0.461 nan 8.380 nan 0.000 0.503 22 D N -0.577 119.990 120.400 0.278 0.000 2.349 22 D HA 0.027 4.632 4.640 -0.057 0.000 0.224 22 D C 1.106 177.505 176.300 0.165 0.000 1.029 22 D CA 0.902 55.043 54.000 0.235 0.000 0.879 22 D CB -0.771 40.121 40.800 0.152 0.000 0.906 22 D HN 0.706 nan 8.370 nan 0.000 0.528 23 D N 0.157 120.634 120.400 0.129 0.000 2.336 23 D HA 0.128 4.734 4.640 -0.057 0.000 0.229 23 D C 0.460 176.803 176.300 0.072 0.000 1.061 23 D CA -0.011 54.041 54.000 0.086 0.000 0.875 23 D CB -0.315 40.519 40.800 0.057 0.000 0.904 23 D HN 0.337 nan 8.370 nan 0.000 0.525 24 D N 0.896 121.358 120.400 0.103 0.000 2.382 24 D HA 0.379 4.985 4.640 -0.057 0.000 0.245 24 D C 0.870 177.201 176.300 0.052 0.000 1.120 24 D CA 0.643 54.634 54.000 -0.015 0.000 0.890 24 D CB 1.623 42.354 40.800 -0.114 0.000 1.201 24 D HN 0.481 nan 8.370 nan 0.000 0.433 25 T N -1.777 112.708 114.554 -0.116 0.000 2.865 25 T HA 0.264 4.580 4.350 -0.057 0.000 0.294 25 T C 0.558 175.206 174.700 -0.087 0.000 1.119 25 T CA -0.824 61.298 62.100 0.038 0.000 1.007 25 T CB 1.483 70.365 68.868 0.022 0.000 1.225 25 T HN -0.058 nan 8.240 nan 0.000 0.515 26 D N 0.634 121.099 120.400 0.108 0.000 2.123 26 D HA -0.077 4.529 4.640 -0.057 0.000 0.196 26 D C 1.778 178.039 176.300 -0.065 0.000 0.992 26 D CA 1.603 55.642 54.000 0.066 0.000 0.833 26 D CB -0.122 40.742 40.800 0.106 0.000 0.954 26 D HN 0.760 nan 8.370 nan 0.000 0.455 27 E N 0.550 120.717 120.200 -0.054 0.000 2.058 27 E HA -0.161 4.154 4.350 -0.057 0.000 0.194 27 E C 2.179 178.705 176.600 -0.125 0.000 0.997 27 E CA 1.196 57.552 56.400 -0.072 0.000 0.801 27 E CB -0.202 29.476 29.700 -0.037 0.000 0.746 27 E HN 0.016 nan 8.360 nan 0.000 0.450 28 K N 0.102 120.413 120.400 -0.148 0.000 2.074 28 K HA -0.107 4.178 4.320 -0.057 0.000 0.209 28 K C 2.339 178.791 176.600 -0.246 0.000 1.048 28 K CA 1.202 57.378 56.287 -0.185 0.000 0.926 28 K CB -1.028 31.354 32.500 -0.197 0.000 0.713 28 K HN 0.091 nan 8.250 nan 0.000 0.444 29 V N 0.763 120.482 119.914 -0.326 0.000 2.427 29 V HA -0.148 3.938 4.120 -0.057 0.000 0.248 29 V C 2.126 178.068 176.094 -0.253 0.000 1.051 29 V CA 1.674 63.779 62.300 -0.325 0.000 1.048 29 V CB -0.519 31.045 31.823 -0.431 0.000 0.666 29 V HN 0.334 nan 8.190 nan 0.000 0.456 30 I N 0.438 120.862 120.570 -0.243 0.000 2.179 30 I HA -0.249 3.886 4.170 -0.057 0.000 0.242 30 I C 2.667 178.439 176.117 -0.575 0.000 1.088 30 I CA 1.538 62.632 61.300 -0.345 0.000 1.357 30 I CB -0.551 37.303 38.000 -0.244 0.000 1.051 30 I HN 0.280 nan 8.210 nan 0.000 0.409 31 A N 0.556 123.159 122.820 -0.361 0.000 1.883 31 A HA -0.247 4.039 4.320 -0.057 0.000 0.217 31 A C 2.283 179.759 177.584 -0.181 0.000 1.186 31 A CA 1.687 53.581 52.037 -0.239 0.000 0.624 31 A CB -0.986 17.948 19.000 -0.110 0.000 0.822 31 A HN 0.372 nan 8.150 nan 0.000 0.444 32 L N -0.119 120.995 121.223 -0.182 0.000 2.021 32 L HA -0.280 4.026 4.340 -0.057 0.000 0.215 32 L C 2.639 179.433 176.870 -0.125 0.000 1.074 32 L CA 2.477 57.230 54.840 -0.146 0.000 0.760 32 L CB -0.621 41.338 42.059 -0.167 0.000 0.889 32 L HN 0.535 nan 8.230 nan 0.000 0.433 33 C N -1.014 118.184 119.300 -0.170 0.000 2.401 33 C HA -0.215 4.211 4.460 -0.057 0.000 0.276 33 C C 2.610 177.600 174.990 0.002 0.000 1.233 33 C CA 0.776 59.727 59.018 -0.112 0.000 1.753 33 C CB -1.543 26.110 27.740 -0.146 0.000 2.029 33 C HN 0.618 nan 8.230 nan 0.000 0.478 34 H N 0.676 119.717 119.070 -0.047 0.000 2.321 34 H HA -0.128 4.394 4.556 -0.057 0.000 0.300 34 H C 2.259 177.560 175.328 -0.044 0.000 1.087 34 H CA 1.582 57.605 56.048 -0.041 0.000 1.319 34 H CB -0.990 28.750 29.762 -0.037 0.000 1.379 34 H HN 0.618 nan 8.280 nan 0.000 0.501 35 Q N 0.063 119.907 119.800 0.073 0.000 2.173 35 Q HA -0.132 4.174 4.340 -0.057 0.000 0.208 35 Q C 2.302 178.296 176.000 -0.011 0.000 0.989 35 Q CA 1.489 57.297 55.803 0.009 0.000 0.872 35 Q CB -0.144 28.579 28.738 -0.024 0.000 0.909 35 Q HN 0.470 nan 8.270 nan 0.000 0.420 36 A N 0.787 123.599 122.820 -0.012 0.000 2.168 36 A HA -0.078 4.208 4.320 -0.057 0.000 0.215 36 A C 1.040 178.616 177.584 -0.013 0.000 1.152 36 A CA 0.413 52.437 52.037 -0.022 0.000 0.716 36 A CB -0.005 18.977 19.000 -0.029 0.000 0.794 36 A HN 0.050 nan 8.150 nan 0.000 0.465 37 K N 1.910 122.309 120.400 -0.002 0.000 2.296 37 K HA 0.238 4.524 4.320 -0.057 0.000 0.257 37 K C -0.138 176.443 176.600 -0.030 0.000 1.088 37 K CA 0.004 56.285 56.287 -0.010 0.000 0.980 37 K CB 0.160 32.662 32.500 0.003 0.000 1.430 37 K HN 0.389 nan 8.250 nan 0.000 0.441 38 T N 0.271 114.795 114.554 -0.049 0.000 2.881 38 T HA 0.331 4.647 4.350 -0.057 0.000 0.278 38 T C -1.688 172.940 174.700 -0.121 0.000 0.982 38 T CA -1.730 60.318 62.100 -0.087 0.000 0.989 38 T CB 1.169 69.975 68.868 -0.103 0.000 1.058 38 T HN 0.196 nan 8.240 nan 0.000 0.529 39 P HA -0.049 nan 4.420 nan 0.000 0.218 39 P C 1.356 178.531 177.300 -0.209 0.000 1.146 39 P CA 0.906 63.855 63.100 -0.251 0.000 0.813 39 P CB -0.194 31.174 31.700 -0.553 0.000 0.778 40 V N -6.089 113.695 119.914 -0.217 0.000 3.621 40 V HA 0.615 4.701 4.120 -0.057 0.000 0.285 40 V C 0.784 176.849 176.094 -0.049 0.000 1.346 40 V CA 0.390 62.630 62.300 -0.099 0.000 1.104 40 V CB -0.392 31.388 31.823 -0.072 0.000 0.913 40 V HN 0.238 nan 8.190 nan 0.000 0.432 41 G N -0.670 108.097 108.800 -0.055 0.000 2.347 41 G HA2 0.157 4.083 3.960 -0.057 0.000 0.341 41 G HA3 0.157 4.083 3.960 -0.057 0.000 0.341 41 G C -0.665 174.221 174.900 -0.025 0.000 1.287 41 G CA -0.232 44.852 45.100 -0.027 0.000 0.984 41 G HN 0.210 nan 8.290 nan 0.000 0.526 42 T N 1.205 115.754 114.554 -0.009 0.000 2.856 42 T HA 0.595 4.911 4.350 -0.057 0.000 0.292 42 T C 1.348 176.053 174.700 0.008 0.000 0.980 42 T CA 0.712 62.811 62.100 -0.002 0.000 1.091 42 T CB 0.539 69.410 68.868 0.005 0.000 0.936 42 T HN 1.317 nan 8.240 nan 0.000 0.503 43 T N 0.997 115.555 114.554 0.005 0.000 2.701 43 T HA 0.081 4.396 4.350 -0.057 0.000 0.303 43 T C 1.156 175.881 174.700 0.042 0.000 1.030 43 T CA -0.157 61.956 62.100 0.021 0.000 1.010 43 T CB 0.473 69.344 68.868 0.006 0.000 1.007 43 T HN 0.626 nan 8.240 nan 0.000 0.532 44 D N 0.409 120.860 120.400 0.084 0.000 2.120 44 D HA 0.225 4.831 4.640 -0.057 0.000 0.202 44 D C 0.585 176.897 176.300 0.019 0.000 0.972 44 D CA 0.992 55.056 54.000 0.107 0.000 0.837 44 D CB -0.039 40.910 40.800 0.248 0.000 0.989 44 D HN 0.950 nan 8.370 nan 0.000 0.469 45 A N -0.802 121.984 122.820 -0.057 0.000 2.593 45 A HA 0.622 4.908 4.320 -0.057 0.000 0.290 45 A C -0.990 176.518 177.584 -0.127 0.000 1.126 45 A CA -0.817 51.122 52.037 -0.163 0.000 0.695 45 A CB 0.819 19.532 19.000 -0.479 0.000 1.290 45 A HN 0.328 nan 8.150 nan 0.000 0.414 46 I N -2.288 118.233 120.570 -0.083 0.000 2.750 46 I HA 0.835 4.970 4.170 -0.057 0.000 0.308 46 I C -0.941 175.204 176.117 0.046 0.000 1.016 46 I CA -0.932 60.340 61.300 -0.046 0.000 1.098 46 I CB 1.974 39.938 38.000 -0.061 0.000 1.279 46 I HN 0.734 nan 8.210 nan 0.000 0.454 47 Y N 5.751 126.003 120.300 -0.081 0.000 2.346 47 Y HA 0.784 5.298 4.550 -0.060 0.000 0.332 47 Y C -1.122 174.727 175.900 -0.084 0.000 0.985 47 Y CA -0.791 57.310 58.100 0.002 0.000 1.112 47 Y CB 1.401 39.945 38.460 0.140 0.000 1.170 47 Y HN 0.712 nan 8.280 nan 0.000 0.447 48 I N 1.216 121.498 120.570 -0.481 0.000 3.102 48 I HA 0.504 4.640 4.170 -0.057 0.000 0.310 48 I C -1.521 174.357 176.117 -0.398 0.000 1.246 48 I CA -1.449 59.627 61.300 -0.374 0.000 0.979 48 I CB 1.629 39.536 38.000 -0.155 0.000 1.267 48 I HN 0.392 nan 8.210 nan 0.000 0.451 49 Y N 2.399 122.639 120.300 -0.101 0.000 2.550 49 Y HA 0.188 4.702 4.550 -0.059 0.000 0.343 49 Y C -1.614 174.175 175.900 -0.186 0.000 1.245 49 Y CA -1.234 56.807 58.100 -0.099 0.000 1.462 49 Y CB -0.175 38.350 38.460 0.108 0.000 1.340 49 Y HN 0.443 nan 8.280 nan 0.000 0.604 50 P HA -0.190 nan 4.420 nan 0.000 0.215 50 P C 1.192 177.963 177.300 -0.881 0.000 1.153 50 P CA 2.261 65.164 63.100 -0.329 0.000 0.853 50 P CB 0.072 31.707 31.700 -0.108 0.000 0.788 51 R N -1.134 118.860 120.500 -0.843 0.000 2.200 51 R HA -0.104 4.201 4.340 -0.057 0.000 0.234 51 R C 1.244 177.043 176.300 -0.834 0.000 1.127 51 R CA 1.505 56.998 56.100 -1.013 0.000 0.989 51 R CB -1.447 28.396 30.300 -0.761 0.000 0.869 51 R HN 0.180 nan 8.270 nan 0.000 0.459 52 F N 0.785 120.539 119.950 -0.326 0.000 2.776 52 F HA 0.287 4.779 4.527 -0.058 0.000 0.300 52 F C 1.872 177.548 175.800 -0.208 0.000 1.116 52 F CA -0.498 57.379 58.000 -0.205 0.000 1.375 52 F CB -0.089 38.826 39.000 -0.141 0.000 1.109 52 F HN -0.127 nan 8.300 nan 0.000 0.585 53 I N 1.093 121.568 120.570 -0.158 0.000 2.142 53 I HA -0.212 3.923 4.170 -0.057 0.000 0.240 53 I C -0.349 175.739 176.117 -0.048 0.000 1.078 53 I CA 1.395 62.630 61.300 -0.108 0.000 1.343 53 I CB -1.557 36.363 38.000 -0.132 0.000 1.046 53 I HN 0.002 nan 8.210 nan 0.000 0.405 54 P HA -0.173 nan 4.420 nan 0.000 0.217 54 P C 1.787 179.090 177.300 0.006 0.000 1.150 54 P CA 1.291 64.399 63.100 0.013 0.000 0.832 54 P CB 0.008 31.740 31.700 0.052 0.000 0.787 55 I N -0.080 120.497 120.570 0.011 0.000 2.286 55 I HA -0.107 4.029 4.170 -0.057 0.000 0.245 55 I C 2.094 178.210 176.117 -0.002 0.000 1.104 55 I CA 1.063 62.373 61.300 0.017 0.000 1.397 55 I CB -1.203 36.823 38.000 0.043 0.000 1.072 55 I HN -0.167 nan 8.210 nan 0.000 0.417 56 A N 0.301 123.116 122.820 -0.007 0.000 1.902 56 A HA -0.239 4.047 4.320 -0.057 0.000 0.217 56 A C 2.444 180.010 177.584 -0.029 0.000 1.181 56 A CA 1.856 53.872 52.037 -0.036 0.000 0.623 56 A CB -0.656 18.317 19.000 -0.046 0.000 0.818 56 A HN 0.417 nan 8.150 nan 0.000 0.443 57 R N 0.356 120.843 120.500 -0.023 0.000 2.080 57 R HA -0.158 4.148 4.340 -0.057 0.000 0.236 57 R C 2.146 178.441 176.300 -0.010 0.000 1.137 57 R CA 2.364 58.452 56.100 -0.020 0.000 0.943 57 R CB -0.534 29.755 30.300 -0.018 0.000 0.846 57 R HN 0.534 nan 8.270 nan 0.000 0.431 58 K N -0.982 119.415 120.400 -0.003 0.000 2.032 58 K HA -0.136 4.150 4.320 -0.057 0.000 0.209 58 K C 1.750 178.356 176.600 0.009 0.000 1.048 58 K CA 2.130 58.419 56.287 0.004 0.000 0.927 58 K CB -0.214 32.290 32.500 0.007 0.000 0.712 58 K HN 0.305 nan 8.250 nan 0.000 0.441 59 T N 1.768 116.325 114.554 0.005 0.000 2.684 59 T HA -0.144 4.172 4.350 -0.057 0.000 0.267 59 T C 1.825 176.549 174.700 0.039 0.000 1.036 59 T CA 1.450 63.562 62.100 0.020 0.000 1.148 59 T CB -0.188 68.660 68.868 -0.032 0.000 0.863 59 T HN 0.153 nan 8.240 nan 0.000 0.436 60 L N 0.767 121.998 121.223 0.013 0.000 2.046 60 L HA -0.080 4.226 4.340 -0.057 0.000 0.208 60 L C 2.757 179.636 176.870 0.014 0.000 1.077 60 L CA 1.364 56.213 54.840 0.014 0.000 0.747 60 L CB -0.506 41.549 42.059 -0.006 0.000 0.896 60 L HN 0.218 nan 8.230 nan 0.000 0.432 61 K N 0.673 121.078 120.400 0.008 0.000 2.002 61 K HA -0.210 4.076 4.320 -0.057 0.000 0.209 61 K C 1.892 178.498 176.600 0.011 0.000 1.048 61 K CA 1.675 57.966 56.287 0.006 0.000 0.930 61 K CB -0.069 32.432 32.500 0.002 0.000 0.714 61 K HN 0.329 nan 8.250 nan 0.000 0.438 62 E N 0.620 120.831 120.200 0.017 0.000 2.118 62 E HA -0.233 4.083 4.350 -0.057 0.000 0.195 62 E C 1.881 178.491 176.600 0.017 0.000 0.992 62 E CA 1.469 57.880 56.400 0.018 0.000 0.804 62 E CB -0.034 29.682 29.700 0.026 0.000 0.741 62 E HN 0.573 nan 8.360 nan 0.000 0.458 63 Q N 0.022 119.839 119.800 0.028 0.000 2.466 63 Q HA 0.047 4.353 4.340 -0.057 0.000 0.210 63 Q C 0.922 176.924 176.000 0.005 0.000 0.961 63 Q CA 0.627 56.439 55.803 0.014 0.000 0.953 63 Q CB 0.203 28.964 28.738 0.039 0.000 1.011 63 Q HN 0.196 nan 8.270 nan 0.000 0.516 64 G N 1.204 110.008 108.800 0.006 0.000 2.160 64 G HA2 -0.304 3.621 3.960 -0.057 0.000 0.251 64 G HA3 -0.304 3.621 3.960 -0.057 0.000 0.251 64 G C 0.297 175.198 174.900 0.003 0.000 1.008 64 G CA 0.645 45.746 45.100 0.002 0.000 0.724 64 G HN 0.645 nan 8.290 nan 0.000 0.514 65 T N -2.299 112.258 114.554 0.006 0.000 3.438 65 T HA 0.625 4.941 4.350 -0.057 0.000 0.244 65 T C -0.894 173.807 174.700 0.003 0.000 1.269 65 T CA -0.554 61.549 62.100 0.005 0.000 1.371 65 T CB 1.876 70.748 68.868 0.007 0.000 1.002 65 T HN 0.132 nan 8.240 nan 0.000 0.637 66 P HA -0.106 nan 4.420 nan 0.000 0.226 66 P C 1.441 178.739 177.300 -0.004 0.000 1.153 66 P CA 0.869 63.967 63.100 -0.003 0.000 0.777 66 P CB 0.275 31.974 31.700 -0.003 0.000 0.794 67 E N 0.701 120.901 120.200 0.001 0.000 2.409 67 E HA -0.085 4.231 4.350 -0.057 0.000 0.198 67 E C 0.710 177.315 176.600 0.008 0.000 1.024 67 E CA 0.206 56.610 56.400 0.006 0.000 0.861 67 E CB -0.732 28.975 29.700 0.012 0.000 0.788 67 E HN 0.327 nan 8.360 nan 0.000 0.521 68 I N 2.773 123.344 120.570 0.001 0.000 2.452 68 I HA 0.089 4.224 4.170 -0.057 0.000 0.287 68 I C 0.910 177.018 176.117 -0.016 0.000 1.079 68 I CA -0.231 61.067 61.300 -0.003 0.000 1.387 68 I CB 0.488 38.483 38.000 -0.009 0.000 1.404 68 I HN -0.152 nan 8.210 nan 0.000 0.522 69 R N 6.303 126.796 120.500 -0.012 0.000 2.615 69 R HA 0.573 4.878 4.340 -0.057 0.000 0.270 69 R C -0.588 175.687 176.300 -0.041 0.000 1.081 69 R CA -0.515 55.568 56.100 -0.029 0.000 1.154 69 R CB 0.987 31.296 30.300 0.014 0.000 1.063 69 R HN 0.532 nan 8.270 nan 0.000 0.519 70 I N 1.351 121.857 120.570 -0.107 0.000 2.389 70 I HA 0.265 4.400 4.170 -0.057 0.000 0.288 70 I C -0.847 175.159 176.117 -0.186 0.000 0.999 70 I CA -0.535 60.707 61.300 -0.097 0.000 1.129 70 I CB 1.142 39.082 38.000 -0.100 0.000 1.288 70 I HN 0.363 nan 8.210 nan 0.000 0.444 71 W N 4.555 125.763 121.300 -0.154 0.000 2.639 71 W HA 0.692 5.315 4.660 -0.062 0.000 0.347 71 W C 0.433 176.823 176.519 -0.214 0.000 1.067 71 W CA -0.211 57.076 57.345 -0.097 0.000 1.218 71 W CB 2.037 31.510 29.460 0.022 0.000 1.393 71 W HN 0.330 nan 8.180 nan 0.000 0.557 72 T N 0.311 114.872 114.554 0.011 0.000 2.645 72 T HA 0.692 5.007 4.350 -0.057 0.000 0.300 72 T C -1.052 173.612 174.700 -0.060 0.000 1.210 72 T CA -0.584 61.336 62.100 -0.302 0.000 1.034 72 T CB 0.788 69.527 68.868 -0.216 0.000 1.537 72 T HN 0.409 nan 8.240 nan 0.000 0.492 73 S N 0.248 115.856 115.700 -0.155 0.000 2.595 73 S HA 0.877 5.313 4.470 -0.057 0.000 0.281 73 S C -0.661 173.948 174.600 0.016 0.000 1.117 73 S CA -0.560 57.626 58.200 -0.025 0.000 0.873 73 S CB 1.581 64.653 63.200 -0.213 0.000 1.108 73 S HN 1.184 nan 8.310 nan 0.000 0.477 74 T N -1.906 112.719 114.554 0.118 0.000 2.883 74 T HA 0.659 4.975 4.350 -0.057 0.000 0.296 74 T C -0.234 174.564 174.700 0.163 0.000 1.117 74 T CA -0.690 61.487 62.100 0.129 0.000 1.006 74 T CB 1.014 69.938 68.868 0.092 0.000 1.191 74 T HN 0.884 nan 8.240 nan 0.000 0.508 75 N N -0.492 118.281 118.700 0.121 0.000 2.727 75 N HA -0.173 4.533 4.740 -0.057 0.000 0.249 75 N C -1.165 174.185 175.510 -0.267 0.000 1.048 75 N CA 0.579 53.663 53.050 0.056 0.000 0.714 75 N CB -1.519 37.038 38.487 0.116 0.000 0.959 75 N HN 0.685 nan 8.380 nan 0.000 0.544 76 F N 0.112 119.765 119.950 -0.495 0.000 2.540 76 F HA 0.621 5.114 4.527 -0.057 0.000 0.317 76 F C -1.722 173.882 175.800 -0.326 0.000 1.104 76 F CA -1.864 55.955 58.000 -0.302 0.000 0.913 76 F CB 1.724 40.723 39.000 -0.001 0.000 1.170 76 F HN -0.095 nan 8.300 nan 0.000 0.450 77 P HA 0.017 nan 4.420 nan 0.000 0.255 77 P C 0.859 177.912 177.300 -0.412 0.000 1.248 77 P CA 0.695 63.123 63.100 -1.121 0.000 0.807 77 P CB -0.377 30.639 31.700 -1.140 0.000 1.150 78 H N -1.060 117.960 119.070 -0.084 0.000 2.428 78 H HA 0.085 4.600 4.556 -0.068 0.000 0.296 78 H C 1.215 176.520 175.328 -0.037 0.000 1.062 78 H CA 0.707 56.736 56.048 -0.032 0.000 1.350 78 H CB -1.010 28.729 29.762 -0.038 0.000 1.403 78 H HN 0.135 nan 8.280 nan 0.000 0.533 79 G N 2.127 111.004 108.800 0.128 0.000 2.338 79 G HA2 -0.301 3.625 3.960 -0.057 0.000 0.296 79 G HA3 -0.301 3.625 3.960 -0.057 0.000 0.296 79 G C -0.408 174.517 174.900 0.041 0.000 1.040 79 G CA 0.363 45.532 45.100 0.115 0.000 1.004 79 G HN 0.467 nan 8.290 nan 0.000 0.509 80 N N 0.337 119.177 118.700 0.235 0.000 2.288 80 N HA 0.340 5.046 4.740 -0.057 0.000 0.237 80 N C 1.037 176.525 175.510 -0.036 0.000 1.311 80 N CA 0.338 53.378 53.050 -0.017 0.000 0.909 80 N CB 0.404 38.783 38.487 -0.181 0.000 1.167 80 N HN 0.490 nan 8.380 nan 0.000 0.476 81 D N -2.286 118.070 120.400 -0.073 0.000 2.462 81 D HA 0.008 4.614 4.640 -0.057 0.000 0.221 81 D C -0.499 175.770 176.300 -0.053 0.000 1.173 81 D CA -0.244 53.712 54.000 -0.073 0.000 0.831 81 D CB -0.220 40.529 40.800 -0.087 0.000 1.001 81 D HN 0.239 nan 8.370 nan 0.000 0.499 82 D N 1.168 121.542 120.400 -0.044 0.000 2.359 82 D HA 0.080 4.686 4.640 -0.057 0.000 0.250 82 D C 1.155 177.446 176.300 -0.015 0.000 1.264 82 D CA -0.159 53.822 54.000 -0.031 0.000 0.911 82 D CB 0.520 41.297 40.800 -0.038 0.000 1.056 82 D HN 0.148 nan 8.370 nan 0.000 0.499 83 I N 2.608 123.166 120.570 -0.020 0.000 2.315 83 I HA -0.221 3.914 4.170 -0.057 0.000 0.248 83 I C 1.742 177.854 176.117 -0.009 0.000 1.117 83 I CA 0.565 61.854 61.300 -0.018 0.000 1.404 83 I CB 0.108 38.094 38.000 -0.024 0.000 1.071 83 I HN 0.292 nan 8.210 nan 0.000 0.419 84 D N 1.121 121.515 120.400 -0.009 0.000 2.097 84 D HA -0.154 4.452 4.640 -0.057 0.000 0.195 84 D C 2.302 178.601 176.300 -0.001 0.000 0.989 84 D CA 1.439 55.434 54.000 -0.008 0.000 0.827 84 D CB -0.191 40.602 40.800 -0.011 0.000 0.966 84 D HN 0.330 nan 8.370 nan 0.000 0.456 85 I N 1.303 121.875 120.570 0.004 0.000 2.179 85 I HA -0.263 3.873 4.170 -0.057 0.000 0.242 85 I C 2.536 178.678 176.117 0.042 0.000 1.088 85 I CA 1.113 62.425 61.300 0.020 0.000 1.357 85 I CB -0.295 37.716 38.000 0.018 0.000 1.051 85 I HN -0.074 nan 8.210 nan 0.000 0.409 86 A N 0.568 123.415 122.820 0.046 0.000 1.930 86 A HA -0.197 4.089 4.320 -0.057 0.000 0.217 86 A C 2.236 179.841 177.584 0.035 0.000 1.175 86 A CA 1.441 53.513 52.037 0.059 0.000 0.627 86 A CB -0.651 18.379 19.000 0.050 0.000 0.815 86 A HN 0.405 nan 8.150 nan 0.000 0.443 87 L N -0.546 120.686 121.223 0.015 0.000 2.072 87 L HA 0.105 4.411 4.340 -0.057 0.000 0.205 87 L C 2.600 179.469 176.870 -0.001 0.000 1.079 87 L CA 1.929 56.770 54.840 0.002 0.000 0.752 87 L CB -0.750 41.304 42.059 -0.008 0.000 0.906 87 L HN 0.306 nan 8.230 nan 0.000 0.436 88 A N -0.321 122.499 122.820 -0.000 0.000 1.865 88 A HA -0.259 4.027 4.320 -0.057 0.000 0.217 88 A C 2.113 179.695 177.584 -0.004 0.000 1.191 88 A CA 1.967 53.999 52.037 -0.009 0.000 0.623 88 A CB -0.815 18.179 19.000 -0.009 0.000 0.826 88 A HN 0.603 nan 8.150 nan 0.000 0.444 89 E N -0.881 119.330 120.200 0.019 0.000 2.086 89 E HA -0.210 4.106 4.350 -0.057 0.000 0.200 89 E C 2.111 178.731 176.600 0.033 0.000 1.012 89 E CA 1.890 58.312 56.400 0.037 0.000 0.812 89 E CB -0.504 29.235 29.700 0.066 0.000 0.743 89 E HN 0.652 nan 8.360 nan 0.000 0.453 90 T N 0.654 115.223 114.554 0.025 0.000 2.708 90 T HA -0.132 4.184 4.350 -0.057 0.000 0.266 90 T C 1.836 176.532 174.700 -0.007 0.000 1.037 90 T CA 1.150 63.258 62.100 0.014 0.000 1.146 90 T CB -0.162 68.713 68.868 0.012 0.000 0.865 90 T HN 0.124 nan 8.240 nan 0.000 0.435 91 R N 0.799 121.288 120.500 -0.019 0.000 2.096 91 R HA 0.041 4.346 4.340 -0.057 0.000 0.235 91 R C 2.759 179.021 176.300 -0.063 0.000 1.127 91 R CA 1.203 57.279 56.100 -0.040 0.000 0.968 91 R CB -0.385 29.889 30.300 -0.042 0.000 0.861 91 R HN 0.370 nan 8.270 nan 0.000 0.440 92 A N 1.022 123.803 122.820 -0.064 0.000 1.898 92 A HA -0.059 4.226 4.320 -0.057 0.000 0.216 92 A C 2.348 179.896 177.584 -0.060 0.000 1.181 92 A CA 1.460 53.416 52.037 -0.135 0.000 0.620 92 A CB -0.624 18.311 19.000 -0.108 0.000 0.819 92 A HN 0.378 nan 8.150 nan 0.000 0.442 93 A N 0.266 123.132 122.820 0.077 0.000 1.865 93 A HA -0.159 4.127 4.320 -0.057 0.000 0.217 93 A C 2.108 179.733 177.584 0.069 0.000 1.191 93 A CA 1.671 53.794 52.037 0.144 0.000 0.623 93 A CB -0.749 18.285 19.000 0.057 0.000 0.826 93 A HN 0.501 nan 8.150 nan 0.000 0.444 94 I N -0.176 120.390 120.570 -0.007 0.000 2.068 94 I HA -0.381 3.754 4.170 -0.057 0.000 0.238 94 I C 3.006 179.100 176.117 -0.038 0.000 1.046 94 I CA 1.514 62.791 61.300 -0.039 0.000 1.306 94 I CB -0.481 37.487 38.000 -0.052 0.000 1.023 94 I HN 0.374 nan 8.210 nan 0.000 0.399 95 A N -0.221 122.555 122.820 -0.074 0.000 1.948 95 A HA -0.268 4.017 4.320 -0.057 0.000 0.220 95 A C 2.169 179.700 177.584 -0.088 0.000 1.177 95 A CA 1.780 53.750 52.037 -0.112 0.000 0.636 95 A CB -1.094 17.796 19.000 -0.184 0.000 0.815 95 A HN 0.477 nan 8.150 nan 0.000 0.449 96 Y N -1.119 119.143 120.300 -0.065 0.000 2.352 96 Y HA 0.180 4.694 4.550 -0.059 0.000 0.292 96 Y C 2.046 177.906 175.900 -0.067 0.000 1.136 96 Y CA 0.952 59.013 58.100 -0.066 0.000 1.227 96 Y CB -0.120 38.295 38.460 -0.074 0.000 0.991 96 Y HN 0.505 nan 8.280 nan 0.000 0.545 97 G N -1.423 107.427 108.800 0.083 0.000 2.155 97 G HA2 0.002 3.928 3.960 -0.057 0.000 0.130 97 G HA3 0.002 3.928 3.960 -0.057 0.000 0.130 97 G C 0.080 174.950 174.900 -0.050 0.000 1.027 97 G CA -0.416 44.686 45.100 0.004 0.000 0.705 97 G HN 0.508 nan 8.290 nan 0.000 0.496 98 A N 0.218 122.998 122.820 -0.066 0.000 2.498 98 A HA 0.509 4.794 4.320 -0.057 0.000 0.239 98 A C 1.195 178.639 177.584 -0.234 0.000 1.068 98 A CA 0.891 52.832 52.037 -0.159 0.000 0.766 98 A CB 0.330 19.230 19.000 -0.167 0.000 1.003 98 A HN 0.197 nan 8.150 nan 0.000 0.497 99 D N 1.145 121.340 120.400 -0.341 0.000 2.249 99 D HA 0.142 4.748 4.640 -0.057 0.000 0.205 99 D C 0.856 176.746 176.300 -0.684 0.000 0.962 99 D CA 1.647 55.404 54.000 -0.405 0.000 0.860 99 D CB 0.321 40.914 40.800 -0.343 0.000 0.955 99 D HN 0.695 nan 8.370 nan 0.000 0.505 100 G N -0.132 108.009 108.800 -1.099 0.000 2.706 100 G HA2 0.486 4.412 3.960 -0.057 0.000 0.297 100 G HA3 0.486 4.412 3.960 -0.057 0.000 0.297 100 G C -1.428 172.933 174.900 -0.899 0.000 1.403 100 G CA -0.364 43.735 45.100 -1.669 0.000 0.954 100 G HN -0.071 nan 8.290 nan 0.000 0.500 101 V N 0.532 120.226 119.914 -0.366 0.000 2.540 101 V HA 0.753 4.839 4.120 -0.057 0.000 0.302 101 V C 0.228 176.514 176.094 0.319 0.000 1.035 101 V CA -0.717 61.598 62.300 0.025 0.000 0.873 101 V CB 1.759 33.580 31.823 -0.004 0.000 0.992 101 V HN 1.221 nan 8.190 nan 0.000 0.428 102 A N 4.447 127.491 122.820 0.375 0.000 2.322 102 A HA 0.686 4.972 4.320 -0.057 0.000 0.327 102 A C -0.527 177.202 177.584 0.241 0.000 1.394 102 A CA -0.400 51.842 52.037 0.341 0.000 0.921 102 A CB 0.996 20.191 19.000 0.324 0.000 1.153 102 A HN 0.777 nan 8.150 nan 0.000 0.523 103 V N 4.259 124.298 119.914 0.209 0.000 2.509 103 V HA 0.356 4.442 4.120 -0.057 0.000 0.284 103 V C 0.085 176.308 176.094 0.215 0.000 1.047 103 V CA -0.244 62.167 62.300 0.186 0.000 0.952 103 V CB 1.603 33.506 31.823 0.133 0.000 0.988 103 V HN 0.597 nan 8.190 nan 0.000 0.469 104 V N 7.866 127.913 119.914 0.222 0.000 2.455 104 V HA 0.171 4.257 4.120 -0.057 0.000 0.273 104 V C 0.204 176.445 176.094 0.245 0.000 1.045 104 V CA -0.259 62.188 62.300 0.245 0.000 0.976 104 V CB 0.512 32.461 31.823 0.210 0.000 0.993 104 V HN 0.747 nan 8.190 nan 0.000 0.475 105 F N 8.896 128.945 119.950 0.165 0.000 2.607 105 F HA 0.213 4.747 4.527 0.012 0.000 0.374 105 F C -1.441 174.462 175.800 0.171 0.000 1.104 105 F CA -1.754 56.340 58.000 0.157 0.000 1.296 105 F CB 0.746 39.845 39.000 0.165 0.000 1.085 105 F HN 0.377 nan 8.300 nan 0.000 0.584 106 P HA -0.032 nan 4.420 nan 0.000 0.249 106 P C -0.303 177.007 177.300 0.016 0.000 1.737 106 P CA 0.254 63.228 63.100 -0.210 0.000 1.128 106 P CB -0.889 30.639 31.700 -0.287 0.000 1.942 107 Y N 1.890 122.365 120.300 0.292 0.000 2.293 107 Y HA -0.027 4.509 4.550 -0.023 0.000 0.291 107 Y C 2.155 178.162 175.900 0.177 0.000 1.137 107 Y CA 0.648 58.948 58.100 0.332 0.000 1.202 107 Y CB -1.034 37.574 38.460 0.245 0.000 0.990 107 Y HN -0.045 nan 8.280 nan 0.000 0.537 108 R N 0.759 121.095 120.500 -0.273 0.000 2.115 108 R HA -0.044 4.262 4.340 -0.057 0.000 0.230 108 R C 2.562 178.855 176.300 -0.011 0.000 1.111 108 R CA 1.006 57.040 56.100 -0.110 0.000 0.976 108 R CB -0.441 29.723 30.300 -0.226 0.000 0.870 108 R HN 0.550 nan 8.270 nan 0.000 0.445 109 A N 1.070 123.874 122.820 -0.027 0.000 1.873 109 A HA -0.160 4.126 4.320 -0.057 0.000 0.215 109 A C 2.029 179.655 177.584 0.070 0.000 1.186 109 A CA 0.990 53.028 52.037 0.001 0.000 0.616 109 A CB -0.466 18.509 19.000 -0.042 0.000 0.823 109 A HN 0.232 nan 8.150 nan 0.000 0.442 110 L N -0.423 120.893 121.223 0.154 0.000 2.012 110 L HA -0.157 4.149 4.340 -0.057 0.000 0.210 110 L C 2.545 179.505 176.870 0.150 0.000 1.073 110 L CA 2.277 57.243 54.840 0.211 0.000 0.748 110 L CB -0.498 41.787 42.059 0.377 0.000 0.891 110 L HN 0.453 nan 8.230 nan 0.000 0.431 111 M N -0.986 118.705 119.600 0.152 0.000 2.202 111 M HA -0.173 4.273 4.480 -0.057 0.000 0.262 111 M C 1.938 178.285 176.300 0.079 0.000 1.063 111 M CA 1.754 57.123 55.300 0.116 0.000 1.097 111 M CB -0.532 32.149 32.600 0.135 0.000 1.382 111 M HN 0.418 nan 8.290 nan 0.000 0.413 112 A N -0.519 122.340 122.820 0.066 0.000 2.238 112 A HA 0.415 4.701 4.320 -0.057 0.000 0.208 112 A C 1.610 179.220 177.584 0.043 0.000 1.177 112 A CA 0.761 52.825 52.037 0.044 0.000 0.804 112 A CB -0.621 18.395 19.000 0.027 0.000 0.823 112 A HN 0.663 nan 8.150 nan 0.000 0.482 113 G N -0.841 107.993 108.800 0.057 0.000 2.184 113 G HA2 -0.209 3.717 3.960 -0.057 0.000 0.206 113 G HA3 -0.209 3.717 3.960 -0.057 0.000 0.206 113 G C -0.081 174.853 174.900 0.055 0.000 0.995 113 G CA 0.073 45.204 45.100 0.052 0.000 0.651 113 G HN 0.565 nan 8.290 nan 0.000 0.511 114 N N 0.985 119.723 118.700 0.062 0.000 2.501 114 N HA 0.418 5.124 4.740 -0.057 0.000 0.245 114 N C 1.008 176.572 175.510 0.090 0.000 0.974 114 N CA -0.202 52.883 53.050 0.057 0.000 0.941 114 N CB 1.061 39.568 38.487 0.033 0.000 1.122 114 N HN 0.468 nan 8.380 nan 0.000 0.507 115 E N 1.693 121.954 120.200 0.101 0.000 2.250 115 E HA -0.108 4.208 4.350 -0.057 0.000 0.192 115 E C 0.785 177.474 176.600 0.149 0.000 0.986 115 E CA 0.394 56.886 56.400 0.153 0.000 0.849 115 E CB 0.391 30.168 29.700 0.129 0.000 0.797 115 E HN 0.525 nan 8.360 nan 0.000 0.482 116 Q N 1.143 121.001 119.800 0.097 0.000 2.079 116 Q HA -0.104 4.202 4.340 -0.057 0.000 0.200 116 Q C 2.130 178.200 176.000 0.117 0.000 0.974 116 Q CA 0.958 56.829 55.803 0.113 0.000 0.840 116 Q CB -0.363 28.415 28.738 0.066 0.000 0.898 116 Q HN 0.168 nan 8.270 nan 0.000 0.430 117 V N -0.084 119.855 119.914 0.041 0.000 2.282 117 V HA -0.241 3.844 4.120 -0.057 0.000 0.249 117 V C 1.944 177.977 176.094 -0.103 0.000 1.057 117 V CA 2.535 64.821 62.300 -0.023 0.000 1.032 117 V CB -1.090 30.704 31.823 -0.047 0.000 0.645 117 V HN 0.591 nan 8.190 nan 0.000 0.447 118 G N -1.394 107.286 108.800 -0.200 0.000 2.446 118 G HA2 -0.355 3.571 3.960 -0.057 0.000 0.217 118 G HA3 -0.355 3.571 3.960 -0.057 0.000 0.217 118 G C 1.561 176.377 174.900 -0.141 0.000 1.168 118 G CA 1.175 45.954 45.100 -0.534 0.000 0.771 118 G HN 0.578 nan 8.290 nan 0.000 0.551 119 F N 1.895 121.839 119.950 -0.010 0.000 2.102 119 F HA -0.067 4.413 4.527 -0.078 0.000 0.298 119 F C 2.262 178.074 175.800 0.019 0.000 1.105 119 F CA 2.049 60.084 58.000 0.059 0.000 1.239 119 F CB -0.091 38.952 39.000 0.071 0.000 0.991 119 F HN 0.086 nan 8.300 nan 0.000 0.474 120 D N 0.393 120.826 120.400 0.054 0.000 2.144 120 D HA -0.161 4.445 4.640 -0.057 0.000 0.200 120 D C 2.360 178.593 176.300 -0.111 0.000 0.978 120 D CA 1.187 55.171 54.000 -0.026 0.000 0.833 120 D CB -0.607 40.238 40.800 0.076 0.000 0.961 120 D HN 0.373 nan 8.370 nan 0.000 0.470 121 L N 0.365 121.522 121.223 -0.111 0.000 2.017 121 L HA -0.181 4.125 4.340 -0.057 0.000 0.208 121 L C 2.273 179.080 176.870 -0.104 0.000 1.073 121 L CA 1.054 55.831 54.840 -0.105 0.000 0.745 121 L CB -0.066 41.914 42.059 -0.132 0.000 0.894 121 L HN -0.110 nan 8.230 nan 0.000 0.432 122 V N -0.184 119.651 119.914 -0.132 0.000 2.358 122 V HA -0.313 3.772 4.120 -0.057 0.000 0.246 122 V C 2.514 178.518 176.094 -0.149 0.000 1.047 122 V CA 2.136 64.382 62.300 -0.090 0.000 1.035 122 V CB -0.607 31.207 31.823 -0.016 0.000 0.658 122 V HN 0.470 nan 8.190 nan 0.000 0.452 123 K N 0.450 120.670 120.400 -0.299 0.000 2.032 123 K HA -0.192 4.093 4.320 -0.057 0.000 0.209 123 K C 2.213 178.726 176.600 -0.144 0.000 1.048 123 K CA 1.657 57.765 56.287 -0.298 0.000 0.927 123 K CB -0.431 31.783 32.500 -0.477 0.000 0.712 123 K HN 0.403 nan 8.250 nan 0.000 0.441 124 A N 0.578 123.330 122.820 -0.112 0.000 1.908 124 A HA -0.208 4.078 4.320 -0.057 0.000 0.218 124 A C 2.394 179.951 177.584 -0.044 0.000 1.181 124 A CA 1.862 53.863 52.037 -0.060 0.000 0.627 124 A CB -1.017 17.956 19.000 -0.045 0.000 0.818 124 A HN 0.594 nan 8.150 nan 0.000 0.445 125 C N -1.215 118.061 119.300 -0.040 0.000 2.467 125 C HA 0.050 4.476 4.460 -0.057 0.000 0.279 125 C C 2.637 177.617 174.990 -0.018 0.000 1.347 125 C CA 1.228 60.236 59.018 -0.018 0.000 1.748 125 C CB -0.691 27.052 27.740 0.004 0.000 1.977 125 C HN 0.711 nan 8.230 nan 0.000 0.501 126 K N 1.840 122.222 120.400 -0.030 0.000 2.057 126 K HA -0.124 4.161 4.320 -0.057 0.000 0.206 126 K C 1.725 178.309 176.600 -0.026 0.000 1.050 126 K CA 1.665 57.938 56.287 -0.024 0.000 0.935 126 K CB -0.385 32.095 32.500 -0.034 0.000 0.715 126 K HN 0.520 nan 8.250 nan 0.000 0.439 127 E N -0.303 119.878 120.200 -0.033 0.000 2.077 127 E HA -0.172 4.143 4.350 -0.057 0.000 0.193 127 E C 1.935 178.521 176.600 -0.023 0.000 0.989 127 E CA 1.233 57.618 56.400 -0.025 0.000 0.800 127 E CB -0.230 29.455 29.700 -0.024 0.000 0.746 127 E HN 0.452 nan 8.360 nan 0.000 0.452 128 A N 0.587 123.392 122.820 -0.025 0.000 1.883 128 A HA -0.226 4.059 4.320 -0.057 0.000 0.217 128 A C 2.418 179.984 177.584 -0.031 0.000 1.186 128 A CA 1.439 53.460 52.037 -0.027 0.000 0.624 128 A CB -0.919 18.066 19.000 -0.025 0.000 0.822 128 A HN 0.393 nan 8.150 nan 0.000 0.444 129 C N -1.151 118.130 119.300 -0.032 0.000 2.446 129 C HA 0.111 4.537 4.460 -0.057 0.000 0.277 129 C C 3.338 178.304 174.990 -0.040 0.000 1.275 129 C CA 0.644 59.636 59.018 -0.043 0.000 1.727 129 C CB -1.349 26.366 27.740 -0.042 0.000 2.010 129 C HN 0.705 nan 8.230 nan 0.000 0.486 130 A N 0.705 123.508 122.820 -0.028 0.000 1.908 130 A HA 0.006 4.291 4.320 -0.057 0.000 0.218 130 A C 2.355 179.925 177.584 -0.023 0.000 1.181 130 A CA 2.107 54.130 52.037 -0.022 0.000 0.627 130 A CB -0.924 18.068 19.000 -0.013 0.000 0.818 130 A HN 0.595 nan 8.150 nan 0.000 0.445 131 A N -0.797 122.009 122.820 -0.023 0.000 2.070 131 A HA 0.242 4.528 4.320 -0.057 0.000 0.220 131 A C 2.020 179.588 177.584 -0.027 0.000 1.159 131 A CA 1.813 53.837 52.037 -0.022 0.000 0.656 131 A CB -0.531 18.456 19.000 -0.021 0.000 0.800 131 A HN 1.176 nan 8.150 nan 0.000 0.453 132 A N -1.094 121.705 122.820 -0.035 0.000 2.465 132 A HA 0.324 4.610 4.320 -0.057 0.000 0.255 132 A C 0.528 178.084 177.584 -0.047 0.000 1.274 132 A CA 0.120 52.132 52.037 -0.042 0.000 0.920 132 A CB -0.250 18.721 19.000 -0.050 0.000 1.033 132 A HN 0.432 nan 8.150 nan 0.000 0.516 133 N N -0.418 118.257 118.700 -0.041 0.000 2.727 133 N HA -0.134 4.572 4.740 -0.057 0.000 0.249 133 N C -0.458 175.011 175.510 -0.068 0.000 1.048 133 N CA 1.080 54.104 53.050 -0.043 0.000 0.714 133 N CB -1.360 37.106 38.487 -0.034 0.000 0.959 133 N HN 0.283 nan 8.380 nan 0.000 0.544 134 V N 1.036 120.900 119.914 -0.084 0.000 2.513 134 V HA 0.425 4.511 4.120 -0.057 0.000 0.299 134 V C 0.911 176.928 176.094 -0.127 0.000 1.035 134 V CA -0.788 61.429 62.300 -0.139 0.000 0.889 134 V CB 2.096 33.831 31.823 -0.146 0.000 0.988 134 V HN 0.107 nan 8.190 nan 0.000 0.440 135 L N 4.537 125.646 121.223 -0.190 0.000 2.417 135 L HA 0.460 4.766 4.340 -0.057 0.000 0.268 135 L C -0.403 176.434 176.870 -0.055 0.000 1.158 135 L CA -0.171 54.621 54.840 -0.079 0.000 0.819 135 L CB 0.817 42.898 42.059 0.035 0.000 1.112 135 L HN 0.463 nan 8.230 nan 0.000 0.458 136 L N 2.350 123.639 121.223 0.110 0.000 2.356 136 L HA 0.553 4.859 4.340 -0.057 0.000 0.277 136 L C -0.072 176.994 176.870 0.326 0.000 0.996 136 L CA 0.159 55.106 54.840 0.178 0.000 0.822 136 L CB 1.796 43.908 42.059 0.089 0.000 1.256 136 L HN 0.729 nan 8.230 nan 0.000 0.413 137 S N 3.796 119.773 115.700 0.462 0.000 2.664 137 S HA 0.918 5.354 4.470 -0.057 0.000 0.304 137 S C -0.920 173.817 174.600 0.227 0.000 1.099 137 S CA -0.691 57.715 58.200 0.343 0.000 1.003 137 S CB 2.007 65.366 63.200 0.265 0.000 1.092 137 S HN 0.449 nan 8.310 nan 0.000 0.525 138 V N 1.827 121.839 119.914 0.163 0.000 2.577 138 V HA 0.455 4.541 4.120 -0.057 0.000 0.303 138 V C -0.765 175.398 176.094 0.115 0.000 1.042 138 V CA -0.650 61.751 62.300 0.169 0.000 0.872 138 V CB 1.403 33.350 31.823 0.206 0.000 0.998 138 V HN 0.898 nan 8.190 nan 0.000 0.423 139 I N 5.674 126.323 120.570 0.131 0.000 2.304 139 I HA 0.332 4.467 4.170 -0.057 0.000 0.291 139 I C 1.205 177.399 176.117 0.128 0.000 1.018 139 I CA -0.147 61.197 61.300 0.072 0.000 1.260 139 I CB 1.311 39.357 38.000 0.077 0.000 1.390 139 I HN 0.758 nan 8.210 nan 0.000 0.475 140 I N 1.660 122.254 120.570 0.040 0.000 3.427 140 I HA 0.279 4.415 4.170 -0.057 0.000 0.288 140 I C 0.491 176.580 176.117 -0.047 0.000 1.249 140 I CA 0.129 61.440 61.300 0.019 0.000 1.421 140 I CB 0.044 37.956 38.000 -0.147 0.000 1.086 140 I HN 0.640 nan 8.210 nan 0.000 0.448 141 E N 2.139 122.260 120.200 -0.133 0.000 2.267 141 E HA -0.184 4.132 4.350 -0.057 0.000 0.229 141 E C 1.063 177.492 176.600 -0.285 0.000 1.193 141 E CA 0.727 56.941 56.400 -0.311 0.000 0.695 141 E CB -1.649 27.605 29.700 -0.743 0.000 1.219 141 E HN 0.771 nan 8.360 nan 0.000 0.391 142 T N -3.002 111.460 114.554 -0.153 0.000 2.760 142 T HA -0.236 4.080 4.350 -0.057 0.000 0.269 142 T C 1.874 176.515 174.700 -0.099 0.000 1.047 142 T CA 1.578 63.619 62.100 -0.097 0.000 1.139 142 T CB -0.416 68.430 68.868 -0.037 0.000 0.855 142 T HN 0.489 nan 8.240 nan 0.000 0.471 143 G N 0.693 109.422 108.800 -0.119 0.000 2.484 143 G HA2 -0.047 3.879 3.960 -0.057 0.000 0.218 143 G HA3 -0.047 3.879 3.960 -0.057 0.000 0.218 143 G C 1.671 176.512 174.900 -0.098 0.000 1.130 143 G CA 0.334 45.381 45.100 -0.089 0.000 0.784 143 G HN 0.476 nan 8.290 nan 0.000 0.543 144 E N 0.164 120.252 120.200 -0.186 0.000 2.166 144 E HA 0.133 4.449 4.350 -0.057 0.000 0.192 144 E C 2.681 179.246 176.600 -0.060 0.000 0.967 144 E CA -0.043 56.274 56.400 -0.138 0.000 0.840 144 E CB -0.206 29.332 29.700 -0.268 0.000 0.795 144 E HN 0.378 nan 8.360 nan 0.000 0.470 145 L N 1.066 122.230 121.223 -0.097 0.000 2.012 145 L HA -0.278 4.028 4.340 -0.057 0.000 0.210 145 L C 2.431 179.302 176.870 0.003 0.000 1.073 145 L CA 2.635 57.470 54.840 -0.007 0.000 0.748 145 L CB -0.736 41.310 42.059 -0.021 0.000 0.891 145 L HN 0.209 nan 8.230 nan 0.000 0.431 146 K N -0.496 119.894 120.400 -0.017 0.000 7.382 146 K HA -0.360 3.926 4.320 -0.057 0.000 0.476 146 K C 0.593 177.193 176.600 0.000 0.000 0.371 146 K CA 1.706 57.989 56.287 -0.006 0.000 1.942 146 K CB -2.526 29.975 32.500 0.003 0.000 0.717 146 K HN 0.549 nan 8.250 nan 0.000 0.835 147 D N 0.314 120.718 120.400 0.007 0.000 2.390 147 D HA 0.357 4.963 4.640 -0.057 0.000 0.249 147 D C 1.181 177.482 176.300 0.002 0.000 1.144 147 D CA 0.662 54.667 54.000 0.008 0.000 0.880 147 D CB 1.195 42.004 40.800 0.015 0.000 1.182 147 D HN 0.580 nan 8.370 nan 0.000 0.451 148 E N 3.103 123.302 120.200 -0.001 0.000 2.097 148 E HA -0.305 4.011 4.350 -0.057 0.000 0.196 148 E C 1.579 178.175 176.600 -0.007 0.000 1.000 148 E CA 1.419 57.816 56.400 -0.006 0.000 0.804 148 E CB -0.058 29.637 29.700 -0.008 0.000 0.740 148 E HN 0.602 nan 8.360 nan 0.000 0.454 149 A N 0.773 123.593 122.820 -0.001 0.000 1.929 149 A HA -0.081 4.205 4.320 -0.057 0.000 0.216 149 A C 2.198 179.784 177.584 0.003 0.000 1.176 149 A CA 0.881 52.919 52.037 0.001 0.000 0.628 149 A CB -0.514 18.490 19.000 0.007 0.000 0.816 149 A HN 0.321 nan 8.150 nan 0.000 0.444 150 L N -0.489 120.739 121.223 0.008 0.000 2.017 150 L HA -0.195 4.110 4.340 -0.057 0.000 0.208 150 L C 2.496 179.353 176.870 -0.021 0.000 1.073 150 L CA 1.414 56.260 54.840 0.010 0.000 0.745 150 L CB -0.497 41.579 42.059 0.029 0.000 0.894 150 L HN 0.387 nan 8.230 nan 0.000 0.432 151 I N -0.654 119.900 120.570 -0.027 0.000 2.208 151 I HA -0.323 3.812 4.170 -0.057 0.000 0.245 151 I C 2.766 178.852 176.117 -0.052 0.000 1.097 151 I CA 1.319 62.591 61.300 -0.046 0.000 1.363 151 I CB -0.328 37.655 38.000 -0.027 0.000 1.051 151 I HN 0.210 nan 8.210 nan 0.000 0.413 152 R N 0.568 121.049 120.500 -0.031 0.000 2.081 152 R HA -0.213 4.092 4.340 -0.057 0.000 0.235 152 R C 2.341 178.624 176.300 -0.028 0.000 1.131 152 R CA 1.426 57.512 56.100 -0.023 0.000 0.960 152 R CB -0.272 30.021 30.300 -0.013 0.000 0.856 152 R HN 0.105 nan 8.270 nan 0.000 0.436 153 K N 0.942 121.327 120.400 -0.026 0.000 2.002 153 K HA -0.092 4.194 4.320 -0.057 0.000 0.209 153 K C 1.888 178.444 176.600 -0.074 0.000 1.048 153 K CA 1.849 58.128 56.287 -0.014 0.000 0.930 153 K CB -0.542 31.969 32.500 0.018 0.000 0.714 153 K HN 0.142 nan 8.250 nan 0.000 0.438 154 A N 0.127 122.821 122.820 -0.210 0.000 1.892 154 A HA -0.210 4.076 4.320 -0.057 0.000 0.218 154 A C 2.323 179.635 177.584 -0.454 0.000 1.188 154 A CA 2.514 54.174 52.037 -0.629 0.000 0.631 154 A CB -1.119 17.442 19.000 -0.730 0.000 0.822 154 A HN 0.412 nan 8.150 nan 0.000 0.447 155 S N -0.839 114.739 115.700 -0.204 0.000 2.370 155 S HA -0.204 4.232 4.470 -0.057 0.000 0.226 155 S C 1.987 176.587 174.600 0.001 0.000 1.033 155 S CA 1.462 59.622 58.200 -0.067 0.000 1.011 155 S CB -0.316 62.879 63.200 -0.009 0.000 0.852 155 S HN 0.707 nan 8.310 nan 0.000 0.457 156 E N 0.757 120.962 120.200 0.008 0.000 2.017 156 E HA -0.129 4.186 4.350 -0.057 0.000 0.193 156 E C 2.059 178.729 176.600 0.117 0.000 0.997 156 E CA 1.134 57.569 56.400 0.058 0.000 0.804 156 E CB -0.209 29.518 29.700 0.045 0.000 0.757 156 E HN 0.468 nan 8.360 nan 0.000 0.448 157 I N 0.922 121.579 120.570 0.146 0.000 2.151 157 I HA -0.304 3.831 4.170 -0.057 0.000 0.243 157 I C 2.560 178.882 176.117 0.342 0.000 1.080 157 I CA 1.108 62.591 61.300 0.305 0.000 1.339 157 I CB -0.300 37.951 38.000 0.418 0.000 1.039 157 I HN 0.052 nan 8.210 nan 0.000 0.409 158 S N 0.874 116.722 115.700 0.247 0.000 2.370 158 S HA -0.159 4.277 4.470 -0.057 0.000 0.226 158 S C 2.004 176.699 174.600 0.158 0.000 1.033 158 S CA 1.451 59.783 58.200 0.220 0.000 1.011 158 S CB -0.394 62.895 63.200 0.148 0.000 0.852 158 S HN 0.351 nan 8.310 nan 0.000 0.457 159 I N 1.176 121.830 120.570 0.140 0.000 2.286 159 I HA -0.155 3.981 4.170 -0.057 0.000 0.245 159 I C 2.358 178.561 176.117 0.144 0.000 1.104 159 I CA 1.126 62.500 61.300 0.123 0.000 1.397 159 I CB -0.192 37.874 38.000 0.109 0.000 1.072 159 I HN 0.183 nan 8.210 nan 0.000 0.417 160 K N 0.829 121.350 120.400 0.201 0.000 2.097 160 K HA -0.046 4.239 4.320 -0.057 0.000 0.205 160 K C 2.099 178.908 176.600 0.349 0.000 1.050 160 K CA 1.295 57.747 56.287 0.274 0.000 0.938 160 K CB -0.197 32.487 32.500 0.306 0.000 0.718 160 K HN 0.273 nan 8.250 nan 0.000 0.442 161 A N 0.493 123.450 122.820 0.228 0.000 2.172 161 A HA 0.055 4.341 4.320 -0.057 0.000 0.216 161 A C 1.388 178.918 177.584 -0.090 0.000 1.154 161 A CA 1.276 53.188 52.037 -0.208 0.000 0.701 161 A CB -0.311 18.427 19.000 -0.437 0.000 0.789 161 A HN 0.457 nan 8.150 nan 0.000 0.465 162 G N -2.633 106.182 108.800 0.025 0.000 2.159 162 G HA2 0.220 4.146 3.960 -0.057 0.000 0.170 162 G HA3 0.220 4.146 3.960 -0.057 0.000 0.170 162 G C 0.297 175.215 174.900 0.031 0.000 1.007 162 G CA 0.014 45.128 45.100 0.023 0.000 0.672 162 G HN 1.480 nan 8.290 nan 0.000 0.507 163 A N 0.273 123.125 122.820 0.055 0.000 2.540 163 A HA 0.477 4.762 4.320 -0.057 0.000 0.239 163 A C 1.217 178.815 177.584 0.023 0.000 1.061 163 A CA 1.018 53.095 52.037 0.067 0.000 0.758 163 A CB 0.285 19.348 19.000 0.104 0.000 0.991 163 A HN 0.233 nan 8.150 nan 0.000 0.502 164 D N 0.330 120.719 120.400 -0.017 0.000 2.249 164 D HA 0.055 4.661 4.640 -0.057 0.000 0.205 164 D C -0.092 175.921 176.300 -0.478 0.000 0.962 164 D CA 1.465 55.336 54.000 -0.216 0.000 0.860 164 D CB 0.108 40.786 40.800 -0.204 0.000 0.955 164 D HN 0.803 nan 8.370 nan 0.000 0.505 165 H N -1.297 117.855 119.070 0.137 0.000 3.012 165 H HA 0.455 4.976 4.556 -0.059 0.000 0.367 165 H C -0.483 174.885 175.328 0.068 0.000 1.211 165 H CA -0.854 55.248 56.048 0.090 0.000 1.139 165 H CB 2.164 31.928 29.762 0.003 0.000 1.838 165 H HN -0.167 nan 8.280 nan 0.000 0.550 166 I N -0.461 120.226 120.570 0.195 0.000 2.603 166 I HA 0.827 4.962 4.170 -0.057 0.000 0.300 166 I C -1.166 174.952 176.117 0.001 0.000 1.017 166 I CA -1.164 60.211 61.300 0.126 0.000 1.098 166 I CB 1.995 40.095 38.000 0.167 0.000 1.279 166 I HN 0.236 nan 8.210 nan 0.000 0.437 167 V N 3.393 123.264 119.914 -0.073 0.000 2.760 167 V HA 0.285 4.371 4.120 -0.057 0.000 0.309 167 V C 1.047 177.036 176.094 -0.174 0.000 1.077 167 V CA 0.018 62.159 62.300 -0.265 0.000 0.910 167 V CB 1.923 33.559 31.823 -0.310 0.000 1.008 167 V HN 1.003 nan 8.190 nan 0.000 0.424 168 T N 0.459 114.877 114.554 -0.226 0.000 2.737 168 T HA 0.013 4.328 4.350 -0.057 0.000 0.265 168 T C 0.657 175.274 174.700 -0.138 0.000 1.038 168 T CA 1.200 63.234 62.100 -0.111 0.000 1.144 168 T CB 0.009 68.829 68.868 -0.080 0.000 0.866 168 T HN 0.627 nan 8.240 nan 0.000 0.434 169 S N -0.056 115.526 115.700 -0.198 0.000 2.596 169 S HA 0.483 4.919 4.470 -0.057 0.000 0.270 169 S C 0.875 175.380 174.600 -0.157 0.000 1.155 169 S CA -0.306 57.796 58.200 -0.164 0.000 0.827 169 S CB 1.865 64.981 63.200 -0.140 0.000 1.130 169 S HN 0.538 nan 8.310 nan 0.000 0.467 170 T N -1.542 112.966 114.554 -0.076 0.000 3.043 170 T HA 0.323 4.639 4.350 -0.057 0.000 0.263 170 T C 1.514 176.266 174.700 0.087 0.000 1.094 170 T CA 0.868 62.996 62.100 0.048 0.000 1.127 170 T CB -0.490 68.292 68.868 -0.145 0.000 0.905 170 T HN 1.835 nan 8.240 nan 0.000 0.490 171 G N 1.577 110.384 108.800 0.012 0.000 2.143 171 G HA2 -0.230 3.696 3.960 -0.057 0.000 0.249 171 G HA3 -0.230 3.696 3.960 -0.057 0.000 0.249 171 G C 0.772 175.715 174.900 0.072 0.000 0.981 171 G CA 0.377 45.517 45.100 0.068 0.000 0.665 171 G HN 0.511 nan 8.290 nan 0.000 0.528 172 K N -0.480 119.927 120.400 0.012 0.000 2.402 172 K HA 0.375 4.660 4.320 -0.057 0.000 0.204 172 K C 1.039 177.631 176.600 -0.013 0.000 1.056 172 K CA 0.892 57.177 56.287 -0.004 0.000 1.069 172 K CB 1.113 33.558 32.500 -0.093 0.000 0.888 172 K HN 0.874 nan 8.250 nan 0.000 0.546 173 V N -3.020 116.881 119.914 -0.022 0.000 3.096 173 V HA 0.641 4.727 4.120 -0.057 0.000 0.319 173 V C 1.466 177.557 176.094 -0.006 0.000 1.103 173 V CA -0.473 61.818 62.300 -0.016 0.000 1.016 173 V CB 1.401 33.198 31.823 -0.044 0.000 1.090 173 V HN -0.050 nan 8.190 nan 0.000 0.449 174 A N 1.024 123.844 122.820 -0.000 0.000 1.908 174 A HA 0.098 4.384 4.320 -0.057 0.000 0.218 174 A C 1.025 178.610 177.584 0.002 0.000 1.181 174 A CA 1.910 53.951 52.037 0.006 0.000 0.627 174 A CB -0.535 18.471 19.000 0.010 0.000 0.818 174 A HN 1.000 nan 8.150 nan 0.000 0.445 175 V N -0.807 119.101 119.914 -0.010 0.000 2.417 175 V HA 0.596 4.682 4.120 -0.057 0.000 0.291 175 V C 0.899 176.980 176.094 -0.023 0.000 1.024 175 V CA -0.317 61.978 62.300 -0.009 0.000 0.861 175 V CB 1.027 32.845 31.823 -0.008 0.000 0.985 175 V HN 0.467 nan 8.190 nan 0.000 0.436 176 G N 2.635 111.430 108.800 -0.007 0.000 2.695 176 G HA2 0.648 4.574 3.960 -0.057 0.000 0.213 176 G HA3 0.648 4.574 3.960 -0.057 0.000 0.213 176 G C 0.169 175.063 174.900 -0.010 0.000 1.406 176 G CA -0.128 44.961 45.100 -0.020 0.000 1.049 176 G HN 1.039 nan 8.290 nan 0.000 0.573 177 A N -0.549 122.256 122.820 -0.024 0.000 2.483 177 A HA 0.548 4.833 4.320 -0.057 0.000 0.238 177 A C 0.716 178.394 177.584 0.156 0.000 1.070 177 A CA 0.884 52.922 52.037 0.001 0.000 0.770 177 A CB -0.299 18.587 19.000 -0.191 0.000 1.008 177 A HN 1.479 nan 8.150 nan 0.000 0.497 178 T N -0.433 114.252 114.554 0.218 0.000 2.906 178 T HA 0.608 4.924 4.350 -0.057 0.000 0.295 178 T C -2.376 172.542 174.700 0.363 0.000 1.061 178 T CA -1.692 60.561 62.100 0.255 0.000 1.000 178 T CB 1.782 70.723 68.868 0.121 0.000 1.103 178 T HN 0.212 nan 8.240 nan 0.000 0.486 179 P HA -0.176 nan 4.420 nan 0.000 0.216 179 P C 1.407 178.767 177.300 0.101 0.000 1.154 179 P CA 1.414 64.566 63.100 0.087 0.000 0.865 179 P CB 0.195 31.837 31.700 -0.095 0.000 0.789 180 E N -0.729 119.510 120.200 0.066 0.000 2.031 180 E HA -0.168 4.148 4.350 -0.057 0.000 0.193 180 E C 1.967 178.593 176.600 0.042 0.000 0.994 180 E CA 1.751 58.171 56.400 0.034 0.000 0.800 180 E CB -0.565 29.146 29.700 0.018 0.000 0.752 180 E HN 0.029 nan 8.360 nan 0.000 0.447 181 S N 0.589 116.333 115.700 0.073 0.000 2.359 181 S HA -0.265 4.171 4.470 -0.057 0.000 0.223 181 S C 2.074 176.720 174.600 0.075 0.000 1.039 181 S CA 1.292 59.534 58.200 0.071 0.000 1.042 181 S CB -0.573 62.681 63.200 0.090 0.000 0.915 181 S HN 0.544 nan 8.310 nan 0.000 0.439 182 A N 1.611 124.524 122.820 0.156 0.000 1.892 182 A HA -0.215 4.071 4.320 -0.057 0.000 0.218 182 A C 2.095 179.553 177.584 -0.210 0.000 1.188 182 A CA 2.020 54.080 52.037 0.039 0.000 0.631 182 A CB -0.668 18.567 19.000 0.392 0.000 0.822 182 A HN 0.472 nan 8.150 nan 0.000 0.447 183 R N -0.326 120.131 120.500 -0.070 0.000 2.080 183 R HA -0.125 4.180 4.340 -0.057 0.000 0.236 183 R C 2.047 178.271 176.300 -0.127 0.000 1.137 183 R CA 1.965 57.997 56.100 -0.114 0.000 0.943 183 R CB -0.495 29.762 30.300 -0.073 0.000 0.846 183 R HN 0.557 nan 8.270 nan 0.000 0.431 184 I N 0.577 121.100 120.570 -0.079 0.000 2.151 184 I HA -0.384 3.751 4.170 -0.057 0.000 0.243 184 I C 2.576 178.649 176.117 -0.072 0.000 1.080 184 I CA 1.744 63.005 61.300 -0.064 0.000 1.339 184 I CB -0.284 37.696 38.000 -0.033 0.000 1.039 184 I HN 0.311 nan 8.210 nan 0.000 0.409 185 M N -0.513 119.036 119.600 -0.084 0.000 2.086 185 M HA -0.245 4.201 4.480 -0.057 0.000 0.261 185 M C 2.467 178.717 176.300 -0.083 0.000 1.067 185 M CA 1.973 57.242 55.300 -0.052 0.000 1.116 185 M CB -0.346 32.284 32.600 0.051 0.000 1.348 185 M HN 0.233 nan 8.290 nan 0.000 0.407 186 M N -0.577 118.879 119.600 -0.239 0.000 2.229 186 M HA -0.183 4.263 4.480 -0.057 0.000 0.264 186 M C 1.767 178.031 176.300 -0.060 0.000 1.063 186 M CA 1.483 56.717 55.300 -0.111 0.000 1.114 186 M CB -0.405 32.081 32.600 -0.190 0.000 1.387 186 M HN 0.262 nan 8.290 nan 0.000 0.420 187 E N -0.291 119.839 120.200 -0.117 0.000 2.110 187 E HA -0.158 4.157 4.350 -0.057 0.000 0.193 187 E C 1.976 178.551 176.600 -0.041 0.000 0.988 187 E CA 1.196 57.531 56.400 -0.108 0.000 0.804 187 E CB 0.001 29.639 29.700 -0.104 0.000 0.745 187 E HN 0.294 nan 8.360 nan 0.000 0.458 188 V N 1.239 121.146 119.914 -0.012 0.000 2.343 188 V HA -0.270 3.816 4.120 -0.057 0.000 0.247 188 V C 2.195 178.325 176.094 0.060 0.000 1.051 188 V CA 1.549 63.861 62.300 0.021 0.000 1.036 188 V CB -0.399 31.439 31.823 0.025 0.000 0.654 188 V HN 0.278 nan 8.190 nan 0.000 0.451 189 I N -0.346 120.285 120.570 0.102 0.000 2.163 189 I HA -0.283 3.853 4.170 -0.057 0.000 0.243 189 I C 2.771 178.982 176.117 0.158 0.000 1.085 189 I CA 1.925 63.313 61.300 0.148 0.000 1.347 189 I CB -0.445 37.670 38.000 0.191 0.000 1.044 189 I HN 0.220 nan 8.210 nan 0.000 0.408 190 R N 0.920 121.535 120.500 0.191 0.000 2.066 190 R HA -0.173 4.133 4.340 -0.057 0.000 0.232 190 R C 1.767 178.094 176.300 0.045 0.000 1.131 190 R CA 1.927 58.106 56.100 0.131 0.000 0.955 190 R CB -0.200 30.042 30.300 -0.097 0.000 0.851 190 R HN 0.278 nan 8.270 nan 0.000 0.432 191 D N 0.179 120.587 120.400 0.014 0.000 2.263 191 D HA -0.155 4.451 4.640 -0.057 0.000 0.208 191 D C 1.581 177.894 176.300 0.023 0.000 0.971 191 D CA 1.223 55.225 54.000 0.004 0.000 0.867 191 D CB 0.035 40.830 40.800 -0.008 0.000 0.929 191 D HN 0.377 nan 8.370 nan 0.000 0.492 192 M N -1.324 118.301 119.600 0.041 0.000 2.441 192 M HA 0.188 4.633 4.480 -0.057 0.000 0.244 192 M C 1.008 177.338 176.300 0.051 0.000 1.122 192 M CA 0.371 55.699 55.300 0.046 0.000 1.041 192 M CB 0.967 33.602 32.600 0.057 0.000 1.438 192 M HN 0.045 nan 8.290 nan 0.000 0.484 193 G N 1.563 110.397 108.800 0.056 0.000 2.160 193 G HA2 -0.199 3.726 3.960 -0.057 0.000 0.244 193 G HA3 -0.199 3.726 3.960 -0.057 0.000 0.244 193 G C 0.334 175.273 174.900 0.064 0.000 1.022 193 G CA 0.326 45.461 45.100 0.057 0.000 0.741 193 G HN 0.512 nan 8.290 nan 0.000 0.508 194 V N -1.963 117.995 119.914 0.073 0.000 3.121 194 V HA 0.450 4.535 4.120 -0.057 0.000 0.344 194 V C 1.574 177.721 176.094 0.088 0.000 1.390 194 V CA 0.953 63.300 62.300 0.077 0.000 1.177 194 V CB 0.131 32.003 31.823 0.082 0.000 1.163 194 V HN 0.620 nan 8.190 nan 0.000 0.484 195 E N 0.671 120.908 120.200 0.062 0.000 2.427 195 E HA -0.099 4.217 4.350 -0.057 0.000 0.196 195 E C 1.683 178.420 176.600 0.228 0.000 1.028 195 E CA 0.524 56.944 56.400 0.033 0.000 0.864 195 E CB -0.110 29.364 29.700 -0.377 0.000 0.813 195 E HN 0.580 nan 8.360 nan 0.000 0.514 196 K N 0.513 120.997 120.400 0.141 0.000 2.288 196 K HA -0.027 4.259 4.320 -0.057 0.000 0.201 196 K C 1.577 178.235 176.600 0.096 0.000 1.048 196 K CA 1.676 58.040 56.287 0.129 0.000 0.956 196 K CB 0.304 32.858 32.500 0.090 0.000 0.746 196 K HN 0.318 nan 8.250 nan 0.000 0.461 197 T N -3.920 110.688 114.554 0.090 0.000 2.986 197 T HA 0.217 4.532 4.350 -0.057 0.000 0.264 197 T C 0.153 174.869 174.700 0.027 0.000 0.964 197 T CA -0.512 61.616 62.100 0.048 0.000 0.895 197 T CB 0.562 69.454 68.868 0.041 0.000 1.163 197 T HN -0.233 nan 8.240 nan 0.000 0.517 198 V N 1.694 121.662 119.914 0.090 0.000 2.444 198 V HA 0.813 4.899 4.120 -0.057 0.000 0.294 198 V C 0.673 176.907 176.094 0.234 0.000 1.022 198 V CA -0.687 61.676 62.300 0.106 0.000 0.850 198 V CB 1.261 33.163 31.823 0.131 0.000 0.992 198 V HN 0.533 nan 8.190 nan 0.000 0.426 199 G N 2.563 111.514 108.800 0.252 0.000 2.753 199 G HA2 0.777 4.703 3.960 -0.057 0.000 0.285 199 G HA3 0.777 4.703 3.960 -0.057 0.000 0.285 199 G C -1.612 173.541 174.900 0.422 0.000 1.344 199 G CA -0.527 44.767 45.100 0.324 0.000 1.050 199 G HN 0.574 nan 8.290 nan 0.000 0.532 200 F N -0.729 119.292 119.950 0.119 0.000 2.596 200 F HA 0.707 5.198 4.527 -0.060 0.000 0.311 200 F C -1.424 174.263 175.800 -0.188 0.000 1.116 200 F CA -1.268 56.781 58.000 0.081 0.000 0.957 200 F CB 1.722 40.902 39.000 0.300 0.000 1.250 200 F HN 0.295 nan 8.300 nan 0.000 0.444 201 I N 7.257 126.978 120.570 -1.414 0.000 2.468 201 I HA 0.365 4.501 4.170 -0.057 0.000 0.285 201 I C -2.598 172.666 176.117 -1.421 0.000 1.039 201 I CA -1.941 58.601 61.300 -1.263 0.000 1.074 201 I CB 2.335 39.827 38.000 -0.847 0.000 1.228 201 I HN 0.333 nan 8.210 nan 0.000 0.436 202 P HA 0.397 nan 4.420 nan 0.000 0.287 202 P C -1.055 175.908 177.300 -0.560 0.000 1.294 202 P CA -0.191 62.456 63.100 -0.755 0.000 0.776 202 P CB 1.557 32.710 31.700 -0.912 0.000 0.889 203 A N 2.694 125.243 122.820 -0.451 0.000 2.455 203 A HA 0.815 5.101 4.320 -0.057 0.000 0.300 203 A C -0.106 177.347 177.584 -0.217 0.000 1.040 203 A CA -0.364 51.441 52.037 -0.385 0.000 0.697 203 A CB 1.226 19.715 19.000 -0.852 0.000 1.265 203 A HN 0.792 nan 8.150 nan 0.000 0.407 204 G N 0.519 109.299 108.800 -0.034 0.000 3.353 204 G HA2 0.501 4.427 3.960 -0.057 0.000 0.682 204 G HA3 0.501 4.427 3.960 -0.057 0.000 0.682 204 G C 1.128 176.045 174.900 0.028 0.000 1.192 204 G CA 0.691 45.791 45.100 0.000 0.000 1.111 204 G HN 2.802 nan 8.290 nan 0.000 0.493 205 G N -0.662 108.171 108.800 0.055 0.000 2.168 205 G HA2 -0.001 3.925 3.960 -0.057 0.000 0.257 205 G HA3 -0.001 3.925 3.960 -0.057 0.000 0.257 205 G C 0.614 175.557 174.900 0.071 0.000 0.997 205 G CA 0.754 45.887 45.100 0.054 0.000 0.708 205 G HN 1.946 nan 8.290 nan 0.000 0.520 206 V N 0.764 120.722 119.914 0.074 0.000 2.387 206 V HA 0.323 4.408 4.120 -0.057 0.000 0.260 206 V C 1.468 177.598 176.094 0.060 0.000 1.054 206 V CA 0.340 62.699 62.300 0.099 0.000 0.967 206 V CB 0.823 32.700 31.823 0.089 0.000 1.036 206 V HN 0.478 nan 8.190 nan 0.000 0.481 207 R N 2.227 122.763 120.500 0.060 0.000 2.316 207 R HA 0.159 4.465 4.340 -0.057 0.000 0.201 207 R C 0.771 177.088 176.300 0.029 0.000 0.888 207 R CA 0.450 56.569 56.100 0.031 0.000 1.041 207 R CB 0.750 31.066 30.300 0.027 0.000 1.115 207 R HN 0.726 nan 8.270 nan 0.000 0.559 208 T N -3.250 111.331 114.554 0.045 0.000 2.924 208 T HA 0.568 4.883 4.350 -0.057 0.000 0.291 208 T C 1.066 175.793 174.700 0.046 0.000 1.045 208 T CA -0.369 61.752 62.100 0.036 0.000 1.015 208 T CB 2.362 71.248 68.868 0.029 0.000 1.103 208 T HN -0.006 nan 8.240 nan 0.000 0.496 209 A N 0.934 123.776 122.820 0.036 0.000 1.978 209 A HA -0.070 4.216 4.320 -0.057 0.000 0.220 209 A C 2.030 179.638 177.584 0.040 0.000 1.170 209 A CA 1.971 54.032 52.037 0.040 0.000 0.636 209 A CB -1.083 17.935 19.000 0.031 0.000 0.810 209 A HN 0.946 nan 8.150 nan 0.000 0.448 210 E N 0.461 120.678 120.200 0.028 0.000 2.051 210 E HA -0.165 4.151 4.350 -0.057 0.000 0.192 210 E C 1.650 178.257 176.600 0.011 0.000 0.991 210 E CA 1.388 57.796 56.400 0.014 0.000 0.799 210 E CB -0.259 29.444 29.700 0.005 0.000 0.748 210 E HN 0.564 nan 8.360 nan 0.000 0.449 211 D N 0.270 120.692 120.400 0.036 0.000 2.127 211 D HA -0.249 4.356 4.640 -0.057 0.000 0.190 211 D C 1.879 178.257 176.300 0.130 0.000 1.000 211 D CA 1.891 55.934 54.000 0.072 0.000 0.839 211 D CB -0.601 40.286 40.800 0.145 0.000 0.955 211 D HN 0.242 nan 8.370 nan 0.000 0.446 212 A N 0.545 123.469 122.820 0.173 0.000 1.933 212 A HA -0.251 4.035 4.320 -0.057 0.000 0.218 212 A C 2.148 179.835 177.584 0.173 0.000 1.175 212 A CA 2.034 54.212 52.037 0.235 0.000 0.628 212 A CB -0.732 18.359 19.000 0.152 0.000 0.814 212 A HN 0.331 nan 8.150 nan 0.000 0.444 213 Q N -0.121 119.724 119.800 0.076 0.000 2.084 213 Q HA -0.211 4.095 4.340 -0.057 0.000 0.202 213 Q C 1.922 177.912 176.000 -0.016 0.000 0.978 213 Q CA 1.799 57.620 55.803 0.031 0.000 0.844 213 Q CB -0.150 28.595 28.738 0.011 0.000 0.898 213 Q HN 0.692 nan 8.270 nan 0.000 0.426 214 K N -0.357 119.994 120.400 -0.082 0.000 2.044 214 K HA -0.208 4.077 4.320 -0.057 0.000 0.210 214 K C 1.993 178.449 176.600 -0.240 0.000 1.049 214 K CA 1.926 58.091 56.287 -0.203 0.000 0.927 214 K CB -0.320 31.989 32.500 -0.319 0.000 0.713 214 K HN 0.291 nan 8.250 nan 0.000 0.443 215 Y N 1.022 121.374 120.300 0.086 0.000 2.224 215 Y HA -0.166 4.350 4.550 -0.056 0.000 0.289 215 Y C 2.193 178.081 175.900 -0.020 0.000 1.146 215 Y CA 0.850 59.042 58.100 0.154 0.000 1.182 215 Y CB -0.429 38.237 38.460 0.344 0.000 0.983 215 Y HN 0.047 nan 8.280 nan 0.000 0.524 216 L N -0.688 120.570 121.223 0.057 0.000 2.046 216 L HA -0.228 4.078 4.340 -0.057 0.000 0.208 216 L C 2.496 179.313 176.870 -0.088 0.000 1.077 216 L CA 1.422 56.191 54.840 -0.119 0.000 0.747 216 L CB -0.634 41.422 42.059 -0.005 0.000 0.896 216 L HN 0.302 nan 8.230 nan 0.000 0.432 217 A N 0.267 123.057 122.820 -0.050 0.000 1.940 217 A HA -0.234 4.051 4.320 -0.057 0.000 0.219 217 A C 2.049 179.597 177.584 -0.059 0.000 1.176 217 A CA 1.771 53.778 52.037 -0.050 0.000 0.631 217 A CB -0.643 18.324 19.000 -0.056 0.000 0.814 217 A HN 0.490 nan 8.150 nan 0.000 0.446 218 I N -0.415 120.121 120.570 -0.057 0.000 2.252 218 I HA -0.227 3.909 4.170 -0.057 0.000 0.245 218 I C 2.967 179.043 176.117 -0.067 0.000 1.102 218 I CA 0.962 62.224 61.300 -0.063 0.000 1.385 218 I CB -0.435 37.551 38.000 -0.024 0.000 1.064 218 I HN 0.334 nan 8.210 nan 0.000 0.414 219 A N 0.846 123.652 122.820 -0.022 0.000 1.865 219 A HA -0.254 4.032 4.320 -0.057 0.000 0.217 219 A C 1.992 179.644 177.584 0.114 0.000 1.191 219 A CA 2.223 54.333 52.037 0.122 0.000 0.623 219 A CB -0.733 18.338 19.000 0.119 0.000 0.826 219 A HN 0.333 nan 8.150 nan 0.000 0.444 220 D N -0.640 119.790 120.400 0.051 0.000 2.116 220 D HA -0.194 4.411 4.640 -0.057 0.000 0.193 220 D C 1.915 178.208 176.300 -0.013 0.000 0.998 220 D CA 1.575 55.603 54.000 0.048 0.000 0.836 220 D CB -0.430 40.380 40.800 0.017 0.000 0.951 220 D HN 0.713 nan 8.370 nan 0.000 0.449 221 E N 0.087 120.248 120.200 -0.065 0.000 2.110 221 E HA -0.156 4.159 4.350 -0.057 0.000 0.193 221 E C 2.126 178.609 176.600 -0.196 0.000 0.988 221 E CA 0.706 57.041 56.400 -0.109 0.000 0.804 221 E CB -0.038 29.597 29.700 -0.108 0.000 0.745 221 E HN 0.270 nan 8.360 nan 0.000 0.458 222 L N -1.101 119.934 121.223 -0.313 0.000 2.249 222 L HA 0.035 4.341 4.340 -0.057 0.000 0.207 222 L C 1.427 177.789 176.870 -0.846 0.000 1.090 222 L CA 0.398 54.854 54.840 -0.640 0.000 0.802 222 L CB 0.132 41.648 42.059 -0.906 0.000 0.947 222 L HN 0.099 nan 8.230 nan 0.000 0.453 223 F N -0.859 118.953 119.950 -0.230 0.000 2.789 223 F HA 0.475 4.967 4.527 -0.059 0.000 0.320 223 F C 1.146 176.921 175.800 -0.041 0.000 1.079 223 F CA 0.070 57.918 58.000 -0.253 0.000 1.205 223 F CB 0.324 38.946 39.000 -0.629 0.000 1.046 223 F HN -0.019 nan 8.300 nan 0.000 0.586 224 G N 0.645 109.533 108.800 0.148 0.000 2.699 224 G HA2 0.126 4.052 3.960 -0.057 0.000 0.686 224 G HA3 0.126 4.052 3.960 -0.057 0.000 0.686 224 G C 0.705 175.719 174.900 0.190 0.000 1.301 224 G CA -0.468 44.713 45.100 0.135 0.000 0.816 224 G HN 0.466 nan 8.290 nan 0.000 0.595 225 A N -0.286 122.609 122.820 0.124 0.000 1.933 225 A HA 0.014 4.300 4.320 -0.057 0.000 0.218 225 A C 2.027 179.688 177.584 0.127 0.000 1.175 225 A CA 2.559 54.662 52.037 0.111 0.000 0.628 225 A CB -0.347 18.692 19.000 0.066 0.000 0.814 225 A HN 0.746 nan 8.150 nan 0.000 0.444 226 D N -1.612 118.870 120.400 0.137 0.000 2.117 226 D HA -0.154 4.452 4.640 -0.057 0.000 0.198 226 D C 1.565 177.944 176.300 0.131 0.000 0.982 226 D CA 1.044 55.111 54.000 0.113 0.000 0.828 226 D CB -0.459 40.401 40.800 0.099 0.000 0.967 226 D HN 0.734 nan 8.370 nan 0.000 0.464 227 W N 1.962 123.278 121.300 0.026 0.000 2.325 227 W HA -0.239 4.385 4.660 -0.060 0.000 0.299 227 W C 2.220 178.727 176.519 -0.020 0.000 1.215 227 W CA 2.578 59.918 57.345 -0.009 0.000 1.244 227 W CB -0.034 29.426 29.460 -0.001 0.000 1.140 227 W HN -0.027 nan 8.180 nan 0.000 0.523 228 A N -0.705 122.193 122.820 0.129 0.000 1.956 228 A HA -0.008 4.277 4.320 -0.057 0.000 0.212 228 A C 1.401 178.919 177.584 -0.111 0.000 1.188 228 A CA 1.330 53.381 52.037 0.024 0.000 0.675 228 A CB -0.557 18.596 19.000 0.256 0.000 0.845 228 A HN 0.280 nan 8.150 nan 0.000 0.455 229 D N -0.480 119.872 120.400 -0.080 0.000 4.303 229 D HA -0.360 4.245 4.640 -0.057 0.000 0.313 229 D C 1.543 177.745 176.300 -0.164 0.000 1.204 229 D CA 3.061 57.008 54.000 -0.087 0.000 1.762 229 D CB -1.292 39.499 40.800 -0.015 0.000 0.999 229 D HN 0.679 nan 8.370 nan 0.000 0.657 230 A N -1.252 121.406 122.820 -0.269 0.000 2.035 230 A HA 0.325 4.611 4.320 -0.057 0.000 0.208 230 A C 1.901 179.184 177.584 -0.501 0.000 1.206 230 A CA 1.087 52.943 52.037 -0.302 0.000 0.773 230 A CB 0.526 19.378 19.000 -0.246 0.000 0.878 230 A HN 0.202 nan 8.150 nan 0.000 0.469 231 R N -1.668 118.340 120.500 -0.820 0.000 2.471 231 R HA 0.099 4.405 4.340 -0.057 0.000 0.326 231 R C -0.497 175.184 176.300 -1.032 0.000 0.875 231 R CA -0.195 55.324 56.100 -0.969 0.000 1.102 231 R CB 0.412 30.103 30.300 -1.015 0.000 1.749 231 R HN 0.521 nan 8.270 nan 0.000 0.487 232 H N 0.292 118.806 119.070 -0.927 0.000 2.597 232 H HA 0.193 4.715 4.556 -0.057 0.000 0.303 232 H C -1.267 173.706 175.328 -0.592 0.000 1.057 232 H CA -0.141 55.619 56.048 -0.480 0.000 1.261 232 H CB 0.352 30.082 29.762 -0.053 0.000 1.397 232 H HN -0.039 nan 8.280 nan 0.000 0.461 233 Y N 2.244 122.185 120.300 -0.598 0.000 2.342 233 Y HA 0.406 4.921 4.550 -0.058 0.000 0.334 233 Y C 0.533 176.129 175.900 -0.506 0.000 1.067 233 Y CA -0.645 57.125 58.100 -0.549 0.000 1.128 233 Y CB 1.402 39.333 38.460 -0.882 0.000 1.200 233 Y HN 0.661 nan 8.280 nan 0.000 0.464 234 A N 3.788 126.545 122.820 -0.105 0.000 2.354 234 A HA 0.562 4.848 4.320 -0.057 0.000 0.269 234 A C -1.417 176.122 177.584 -0.074 0.000 1.109 234 A CA -0.218 51.779 52.037 -0.066 0.000 0.800 234 A CB 0.017 19.033 19.000 0.027 0.000 1.045 234 A HN 0.658 nan 8.150 nan 0.000 0.489 235 F N 1.765 121.570 119.950 -0.242 0.000 2.579 235 F HA 0.632 5.128 4.527 -0.052 0.000 0.325 235 F C 0.211 175.905 175.800 -0.176 0.000 1.162 235 F CA 0.498 58.347 58.000 -0.251 0.000 0.946 235 F CB 1.585 40.350 39.000 -0.392 0.000 1.211 235 F HN 0.955 nan 8.300 nan 0.000 0.447 236 G N 2.669 111.103 108.800 -0.609 0.000 2.488 236 G HA2 0.595 4.521 3.960 -0.057 0.000 0.301 236 G HA3 0.595 4.521 3.960 -0.057 0.000 0.301 236 G C -1.524 173.095 174.900 -0.468 0.000 1.339 236 G CA -0.289 44.537 45.100 -0.457 0.000 0.803 236 G HN 0.918 nan 8.290 nan 0.000 0.482 237 A N -0.482 122.175 122.820 -0.270 0.000 2.256 237 A HA 0.583 4.869 4.320 -0.057 0.000 0.276 237 A C 1.971 179.468 177.584 -0.144 0.000 1.259 237 A CA 1.046 52.967 52.037 -0.194 0.000 0.813 237 A CB -0.087 18.845 19.000 -0.113 0.000 1.200 237 A HN 1.901 nan 8.150 nan 0.000 0.506 238 S N -0.893 114.742 115.700 -0.109 0.000 2.522 238 S HA -0.098 4.337 4.470 -0.057 0.000 0.227 238 S C 1.769 176.335 174.600 -0.056 0.000 0.986 238 S CA 1.139 59.289 58.200 -0.083 0.000 0.929 238 S CB -0.735 62.421 63.200 -0.074 0.000 0.769 238 S HN 1.305 nan 8.310 nan 0.000 0.529 239 S N 2.464 118.134 115.700 -0.050 0.000 2.368 239 S HA -0.080 4.355 4.470 -0.057 0.000 0.225 239 S C 1.806 176.390 174.600 -0.026 0.000 1.030 239 S CA 0.987 59.169 58.200 -0.030 0.000 0.999 239 S CB -0.895 62.292 63.200 -0.022 0.000 0.844 239 S HN 0.410 nan 8.310 nan 0.000 0.459 240 L N 1.160 122.359 121.223 -0.040 0.000 2.012 240 L HA 0.065 4.371 4.340 -0.057 0.000 0.210 240 L C 2.331 179.186 176.870 -0.026 0.000 1.073 240 L CA 1.747 56.569 54.840 -0.030 0.000 0.748 240 L CB -1.142 40.889 42.059 -0.048 0.000 0.891 240 L HN 0.449 nan 8.230 nan 0.000 0.431 241 L N -0.225 120.973 121.223 -0.043 0.000 2.046 241 L HA -0.072 4.234 4.340 -0.057 0.000 0.208 241 L C 2.526 179.387 176.870 -0.015 0.000 1.077 241 L CA 2.022 56.843 54.840 -0.033 0.000 0.747 241 L CB -1.061 40.969 42.059 -0.048 0.000 0.896 241 L HN 0.295 nan 8.230 nan 0.000 0.432 242 A N -1.540 121.271 122.820 -0.014 0.000 1.892 242 A HA -0.275 4.011 4.320 -0.057 0.000 0.218 242 A C 2.529 180.120 177.584 0.012 0.000 1.188 242 A CA 2.184 54.221 52.037 0.000 0.000 0.631 242 A CB -1.267 17.731 19.000 -0.003 0.000 0.822 242 A HN 0.516 nan 8.150 nan 0.000 0.447 243 S N -0.650 115.055 115.700 0.009 0.000 2.359 243 S HA -0.115 4.321 4.470 -0.057 0.000 0.224 243 S C 1.916 176.530 174.600 0.023 0.000 1.035 243 S CA 1.519 59.728 58.200 0.016 0.000 1.018 243 S CB -0.493 62.716 63.200 0.014 0.000 0.876 243 S HN 0.487 nan 8.310 nan 0.000 0.448 244 L N 0.775 122.010 121.223 0.020 0.000 2.046 244 L HA -0.109 4.197 4.340 -0.057 0.000 0.208 244 L C 2.366 179.259 176.870 0.039 0.000 1.077 244 L CA 1.126 55.982 54.840 0.027 0.000 0.747 244 L CB -0.470 41.601 42.059 0.020 0.000 0.896 244 L HN 0.333 nan 8.230 nan 0.000 0.432 245 L N -0.754 120.492 121.223 0.038 0.000 2.093 245 L HA -0.215 4.091 4.340 -0.057 0.000 0.208 245 L C 2.963 179.899 176.870 0.110 0.000 1.085 245 L CA 0.954 55.838 54.840 0.073 0.000 0.755 245 L CB -0.479 41.604 42.059 0.040 0.000 0.904 245 L HN 0.109 nan 8.230 nan 0.000 0.435 246 K N 0.377 120.817 120.400 0.067 0.000 2.009 246 K HA -0.180 4.105 4.320 -0.057 0.000 0.210 246 K C 2.123 178.746 176.600 0.038 0.000 1.049 246 K CA 1.266 57.582 56.287 0.048 0.000 0.929 246 K CB -0.727 31.790 32.500 0.030 0.000 0.714 246 K HN 0.469 nan 8.250 nan 0.000 0.440 247 A N 0.046 122.888 122.820 0.036 0.000 2.139 247 A HA -0.004 4.281 4.320 -0.057 0.000 0.221 247 A C 2.003 179.610 177.584 0.038 0.000 1.159 247 A CA 1.770 53.825 52.037 0.031 0.000 0.662 247 A CB -0.499 18.519 19.000 0.030 0.000 0.796 247 A HN 0.480 nan 8.150 nan 0.000 0.463 248 L N -1.683 119.580 121.223 0.067 0.000 2.728 248 L HA 0.317 4.622 4.340 -0.057 0.000 0.238 248 L C 1.342 178.233 176.870 0.036 0.000 1.143 248 L CA 0.420 55.313 54.840 0.089 0.000 0.937 248 L CB 0.190 42.346 42.059 0.162 0.000 1.225 248 L HN 0.484 nan 8.230 nan 0.000 0.507 249 G N 0.231 109.025 108.800 -0.009 0.000 2.182 249 G HA2 -0.288 3.638 3.960 -0.057 0.000 0.248 249 G HA3 -0.288 3.638 3.960 -0.057 0.000 0.248 249 G C -0.236 174.519 174.900 -0.241 0.000 1.042 249 G CA -0.195 44.838 45.100 -0.112 0.000 0.775 249 G HN 0.544 nan 8.290 nan 0.000 0.501 250 H N -0.548 118.522 119.070 0.000 0.000 2.887 250 H HA 0.567 5.089 4.556 -0.057 0.000 0.300 250 H C 0.690 176.017 175.328 -0.002 0.000 1.038 250 H CA 0.690 56.737 56.048 -0.001 0.000 1.352 250 H CB 1.293 31.054 29.762 -0.001 0.000 1.473 250 H HN 1.352 nan 8.280 nan 0.000 0.503 251 G N 0.000 108.848 108.800 0.081 0.000 5.446 251 G HA2 0.000 3.926 3.960 -0.057 0.000 0.244 251 G HA3 0.000 3.926 3.960 -0.057 0.000 0.244 251 G CA 0.000 45.131 45.100 0.051 0.000 0.502 251 G HN 0.000 nan 8.290 nan 0.000 0.925