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 3e9z_1_A DATA FIRST_RESID 5 DATA SEQUENCE VTANIENVKK VAHHIQKLTS IVPEIGIICG SGLGKLADGV KDKITIPYTK DATA SEQUENCE IPNFPQTSXX XHSGNLIFGT LSGRKVVVMQ GRFHMYEGYS NDTVALPIRV DATA SEQUENCE MKLLGVKILM VSNAAGGLNR SLKLGDFVIL KDHIYLPGLG LNNILVGPNQ DATA SEQUENCE EAFGTRFPAL SNAYDRDLRK LAVQVAEENG FGNLVHQGVY VMNGGPCYET DATA SEQUENCE PAECTMLLNM GCDVVGMSTI PEVVIARHCG IQVFAVSLVT NISVLDVESD DATA SEQUENCE LKPNHEEVLA TGAQRAELMQ SWFEKIIEKL PKD 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.032 176.094 -0.104 0.000 1.182 5 V CA 0.000 62.248 62.300 -0.087 0.000 1.235 5 V CB 0.000 31.764 31.823 -0.098 0.000 1.184 6 T N 3.846 118.355 114.554 -0.075 0.000 2.934 6 T HA 0.252 4.606 4.350 0.007 0.000 0.306 6 T C 0.938 175.587 174.700 -0.085 0.000 1.042 6 T CA 0.666 62.722 62.100 -0.073 0.000 1.145 6 T CB 1.105 69.948 68.868 -0.041 0.000 0.982 6 T HN 1.105 nan 8.240 nan 0.000 0.544 7 A N 4.039 126.788 122.820 -0.117 0.000 3.033 7 A HA 0.211 4.535 4.320 0.007 0.000 0.250 7 A C 0.863 178.416 177.584 -0.051 0.000 1.633 7 A CA -0.857 51.087 52.037 -0.155 0.000 1.290 7 A CB -0.994 17.852 19.000 -0.257 0.000 1.048 7 A HN 0.842 nan 8.150 nan 0.000 0.648 8 N N -0.769 117.960 118.700 0.049 0.000 2.447 8 N HA 0.249 4.993 4.740 0.007 0.000 0.271 8 N C 0.680 176.376 175.510 0.309 0.000 1.226 8 N CA -0.915 52.242 53.050 0.179 0.000 0.980 8 N CB 0.221 38.757 38.487 0.082 0.000 1.206 8 N HN 0.003 nan 8.380 nan 0.000 0.558 9 I N -0.044 120.679 120.570 0.255 0.000 2.264 9 I HA -0.234 3.940 4.170 0.007 0.000 0.248 9 I C 1.512 177.665 176.117 0.061 0.000 1.111 9 I CA 1.663 63.008 61.300 0.075 0.000 1.382 9 I CB -0.587 37.306 38.000 -0.179 0.000 1.060 9 I HN 0.624 nan 8.210 nan 0.000 0.418 10 E N 0.519 120.745 120.200 0.043 0.000 2.031 10 E HA -0.180 4.174 4.350 0.007 0.000 0.193 10 E C 2.016 178.628 176.600 0.020 0.000 0.994 10 E CA 1.593 58.008 56.400 0.024 0.000 0.800 10 E CB -0.389 29.323 29.700 0.020 0.000 0.752 10 E HN 0.490 nan 8.360 nan 0.000 0.447 11 N N 0.017 118.731 118.700 0.025 0.000 2.171 11 N HA -0.089 4.655 4.740 0.007 0.000 0.184 11 N C 1.869 177.378 175.510 -0.001 0.000 1.021 11 N CA 0.886 53.937 53.050 0.002 0.000 0.854 11 N CB -0.390 38.085 38.487 -0.019 0.000 0.994 11 N HN 0.013 nan 8.380 nan 0.000 0.426 12 V N 1.706 121.642 119.914 0.037 0.000 2.332 12 V HA -0.212 3.912 4.120 0.007 0.000 0.248 12 V C 2.270 178.359 176.094 -0.008 0.000 1.055 12 V CA 1.502 63.833 62.300 0.051 0.000 1.038 12 V CB -0.402 31.549 31.823 0.213 0.000 0.651 12 V HN 0.294 nan 8.190 nan 0.000 0.450 13 K N -0.097 120.261 120.400 -0.070 0.000 2.026 13 K HA -0.194 4.130 4.320 0.007 0.000 0.208 13 K C 2.302 178.604 176.600 -0.497 0.000 1.048 13 K CA 1.525 57.594 56.287 -0.363 0.000 0.929 13 K CB -0.199 32.142 32.500 -0.263 0.000 0.713 13 K HN 0.412 nan 8.250 nan 0.000 0.439 14 K N 0.375 120.687 120.400 -0.146 0.000 2.032 14 K HA -0.148 4.176 4.320 0.007 0.000 0.209 14 K C 2.064 178.689 176.600 0.042 0.000 1.048 14 K CA 1.512 57.800 56.287 0.002 0.000 0.927 14 K CB -0.181 32.340 32.500 0.035 0.000 0.712 14 K HN -0.056 nan 8.250 nan 0.000 0.441 15 V N 1.237 121.172 119.914 0.035 0.000 2.295 15 V HA -0.268 3.856 4.120 0.007 0.000 0.246 15 V C 2.340 178.513 176.094 0.132 0.000 1.049 15 V CA 2.047 64.418 62.300 0.118 0.000 1.024 15 V CB -0.733 31.181 31.823 0.153 0.000 0.648 15 V HN 0.394 nan 8.190 nan 0.000 0.447 16 A N -0.717 122.127 122.820 0.039 0.000 1.883 16 A HA -0.294 4.030 4.320 0.007 0.000 0.217 16 A C 1.992 179.628 177.584 0.087 0.000 1.186 16 A CA 2.308 54.370 52.037 0.042 0.000 0.624 16 A CB -0.960 18.024 19.000 -0.026 0.000 0.822 16 A HN 0.751 nan 8.150 nan 0.000 0.444 17 H N -2.516 116.604 119.070 0.084 0.000 2.387 17 H HA -0.154 4.406 4.556 0.007 0.000 0.299 17 H C 2.196 177.554 175.328 0.049 0.000 1.090 17 H CA 1.116 57.195 56.048 0.052 0.000 1.332 17 H CB -0.154 29.640 29.762 0.053 0.000 1.386 17 H HN 0.697 nan 8.280 nan 0.000 0.516 18 H N 1.094 120.240 119.070 0.125 0.000 2.321 18 H HA -0.112 4.448 4.556 0.007 0.000 0.300 18 H C 2.182 177.520 175.328 0.017 0.000 1.087 18 H CA 1.581 57.667 56.048 0.063 0.000 1.319 18 H CB 0.018 29.813 29.762 0.056 0.000 1.379 18 H HN 0.316 nan 8.280 nan 0.000 0.501 19 I N 0.829 121.409 120.570 0.018 0.000 2.286 19 I HA -0.265 3.909 4.170 0.007 0.000 0.248 19 I C 2.469 178.457 176.117 -0.215 0.000 1.115 19 I CA 1.118 62.357 61.300 -0.102 0.000 1.392 19 I CB -0.264 37.738 38.000 0.003 0.000 1.065 19 I HN 0.321 nan 8.210 nan 0.000 0.418 20 Q N 0.466 120.198 119.800 -0.114 0.000 2.364 20 Q HA -0.158 4.187 4.340 0.007 0.000 0.207 20 Q C 1.851 177.768 176.000 -0.138 0.000 0.970 20 Q CA 0.920 56.651 55.803 -0.119 0.000 0.888 20 Q CB 0.058 28.790 28.738 -0.010 0.000 0.951 20 Q HN 0.408 nan 8.270 nan 0.000 0.469 21 K N -0.207 120.094 120.400 -0.164 0.000 2.418 21 K HA 0.053 4.377 4.320 0.007 0.000 0.195 21 K C 1.390 177.864 176.600 -0.210 0.000 1.035 21 K CA 0.396 56.579 56.287 -0.173 0.000 1.003 21 K CB 0.439 32.834 32.500 -0.175 0.000 0.793 21 K HN 0.155 nan 8.250 nan 0.000 0.494 22 L N -0.823 120.243 121.223 -0.262 0.000 2.470 22 L HA 0.107 4.451 4.340 0.007 0.000 0.219 22 L C 0.892 177.633 176.870 -0.216 0.000 1.071 22 L CA 0.255 54.957 54.840 -0.230 0.000 0.850 22 L CB 0.782 42.696 42.059 -0.242 0.000 1.040 22 L HN -0.037 nan 8.230 nan 0.000 0.475 23 T N -1.814 112.569 114.554 -0.286 0.000 2.909 23 T HA 0.261 4.615 4.350 0.007 0.000 0.299 23 T C 0.708 175.267 174.700 -0.236 0.000 1.073 23 T CA -0.103 61.818 62.100 -0.298 0.000 0.999 23 T CB 1.786 70.325 68.868 -0.549 0.000 1.098 23 T HN 0.094 nan 8.240 nan 0.000 0.477 24 S N 2.899 118.507 115.700 -0.153 0.000 2.503 24 S HA 0.262 4.736 4.470 0.007 0.000 0.217 24 S C 0.797 175.350 174.600 -0.079 0.000 0.999 24 S CA -0.181 57.959 58.200 -0.099 0.000 0.914 24 S CB -0.588 62.576 63.200 -0.060 0.000 0.782 24 S HN 0.700 nan 8.310 nan 0.000 0.520 25 I N 3.193 123.709 120.570 -0.088 0.000 2.664 25 I HA 0.051 4.225 4.170 0.007 0.000 0.284 25 I C -0.485 175.647 176.117 0.025 0.000 1.154 25 I CA -0.102 61.200 61.300 0.003 0.000 1.402 25 I CB 0.537 38.601 38.000 0.106 0.000 1.395 25 I HN 0.006 nan 8.210 nan 0.000 0.545 26 V N 9.733 129.678 119.914 0.052 0.000 2.339 26 V HA 0.208 4.332 4.120 0.007 0.000 0.261 26 V C -1.967 174.198 176.094 0.119 0.000 1.058 26 V CA -1.610 60.737 62.300 0.078 0.000 0.897 26 V CB 0.316 32.167 31.823 0.046 0.000 1.052 26 V HN 0.575 nan 8.190 nan 0.000 0.480 27 P HA 0.290 nan 4.420 nan 0.000 0.276 27 P C 0.325 177.679 177.300 0.089 0.000 1.230 27 P CA -0.173 63.019 63.100 0.153 0.000 0.776 27 P CB 1.262 33.071 31.700 0.182 0.000 0.888 28 E N 1.340 121.575 120.200 0.057 0.000 2.340 28 E HA 0.164 4.519 4.350 0.007 0.000 0.198 28 E C 0.272 176.885 176.600 0.022 0.000 0.961 28 E CA 0.313 56.734 56.400 0.035 0.000 0.905 28 E CB 0.269 29.982 29.700 0.022 0.000 0.884 28 E HN 0.432 nan 8.360 nan 0.000 0.491 29 I N 0.511 121.092 120.570 0.019 0.000 2.498 29 I HA 0.354 4.528 4.170 0.007 0.000 0.290 29 I C -0.037 176.083 176.117 0.004 0.000 1.032 29 I CA -0.862 60.442 61.300 0.007 0.000 1.073 29 I CB 2.216 40.213 38.000 -0.004 0.000 1.251 29 I HN -0.134 nan 8.210 nan 0.000 0.426 30 G N 6.562 115.367 108.800 0.007 0.000 2.416 30 G HA2 0.817 4.782 3.960 0.007 0.000 0.329 30 G HA3 0.817 4.782 3.960 0.007 0.000 0.329 30 G C -0.937 173.980 174.900 0.027 0.000 1.173 30 G CA -0.438 44.661 45.100 -0.003 0.000 0.929 30 G HN 0.473 nan 8.290 nan 0.000 0.475 31 I N 1.958 122.544 120.570 0.026 0.000 2.447 31 I HA 0.327 4.501 4.170 0.007 0.000 0.287 31 I C -0.549 175.599 176.117 0.051 0.000 1.023 31 I CA -0.610 60.739 61.300 0.082 0.000 1.083 31 I CB 2.370 40.436 38.000 0.110 0.000 1.245 31 I HN 0.216 nan 8.210 nan 0.000 0.434 32 I N 5.316 125.926 120.570 0.067 0.000 2.307 32 I HA 0.239 4.413 4.170 0.007 0.000 0.289 32 I C -0.183 175.948 176.117 0.023 0.000 1.021 32 I CA -0.444 60.880 61.300 0.039 0.000 1.224 32 I CB 1.045 39.063 38.000 0.031 0.000 1.376 32 I HN 0.565 nan 8.210 nan 0.000 0.470 33 C N 5.922 125.220 119.300 -0.003 0.000 2.624 33 C HA 0.305 4.769 4.460 0.007 0.000 0.397 33 C C 1.555 176.542 174.990 -0.005 0.000 1.331 33 C CA -0.170 58.826 59.018 -0.036 0.000 1.716 33 C CB -0.588 27.128 27.740 -0.041 0.000 2.452 33 C HN 1.038 nan 8.230 nan 0.000 0.586 34 G N 2.348 111.142 108.800 -0.009 0.000 2.529 34 G HA2 0.400 4.365 3.960 0.007 0.000 0.220 34 G HA3 0.400 4.365 3.960 0.007 0.000 0.220 34 G C 0.059 174.987 174.900 0.047 0.000 1.976 34 G CA 0.310 45.442 45.100 0.053 0.000 0.789 34 G HN 0.721 nan 8.290 nan 0.000 0.695 35 S N -1.249 114.475 115.700 0.039 0.000 2.521 35 S HA 0.508 4.982 4.470 0.007 0.000 0.295 35 S C 0.745 175.362 174.600 0.028 0.000 1.098 35 S CA 0.664 58.894 58.200 0.049 0.000 0.999 35 S CB 1.175 64.426 63.200 0.086 0.000 1.034 35 S HN 2.051 nan 8.310 nan 0.000 0.483 36 G N 2.907 111.722 108.800 0.026 0.000 2.184 36 G HA2 -0.196 3.768 3.960 0.007 0.000 0.264 36 G HA3 -0.196 3.768 3.960 0.007 0.000 0.264 36 G C 0.411 175.260 174.900 -0.084 0.000 0.975 36 G CA 0.616 45.729 45.100 0.022 0.000 0.642 36 G HN 0.842 nan 8.290 nan 0.000 0.536 37 L N 0.677 121.831 121.223 -0.116 0.000 2.906 37 L HA 0.331 4.675 4.340 0.007 0.000 0.255 37 L C 2.533 179.344 176.870 -0.098 0.000 1.166 37 L CA 0.547 55.279 54.840 -0.179 0.000 0.977 37 L CB 0.148 42.035 42.059 -0.287 0.000 1.313 37 L HN 0.240 nan 8.230 nan 0.000 0.549 38 G N 0.472 109.239 108.800 -0.055 0.000 2.442 38 G HA2 -0.253 3.712 3.960 0.007 0.000 0.219 38 G HA3 -0.253 3.712 3.960 0.007 0.000 0.219 38 G C 1.602 176.477 174.900 -0.041 0.000 1.141 38 G CA 0.580 45.657 45.100 -0.038 0.000 0.763 38 G HN 0.255 nan 8.290 nan 0.000 0.554 39 K N -0.361 120.014 120.400 -0.042 0.000 2.148 39 K HA 0.166 4.490 4.320 0.007 0.000 0.204 39 K C 2.404 178.983 176.600 -0.035 0.000 1.050 39 K CA 0.161 56.428 56.287 -0.033 0.000 0.942 39 K CB -0.254 32.231 32.500 -0.024 0.000 0.724 39 K HN 0.266 nan 8.250 nan 0.000 0.446 40 L N 0.857 122.046 121.223 -0.058 0.000 1.991 40 L HA -0.327 4.017 4.340 0.007 0.000 0.221 40 L C 2.421 179.276 176.870 -0.024 0.000 1.079 40 L CA 1.767 56.580 54.840 -0.046 0.000 0.778 40 L CB -0.580 41.431 42.059 -0.080 0.000 0.893 40 L HN 0.238 nan 8.230 nan 0.000 0.437 41 A N -0.333 122.467 122.820 -0.033 0.000 1.958 41 A HA -0.313 4.011 4.320 0.007 0.000 0.221 41 A C 1.784 179.359 177.584 -0.016 0.000 1.178 41 A CA 2.273 54.293 52.037 -0.028 0.000 0.642 41 A CB -0.763 18.213 19.000 -0.039 0.000 0.816 41 A HN 0.586 nan 8.150 nan 0.000 0.453 42 D N -0.547 119.843 120.400 -0.015 0.000 2.149 42 D HA -0.113 4.531 4.640 0.007 0.000 0.198 42 D C 1.917 178.218 176.300 0.001 0.000 0.990 42 D CA 1.515 55.510 54.000 -0.008 0.000 0.839 42 D CB -0.643 40.152 40.800 -0.008 0.000 0.948 42 D HN 0.510 nan 8.370 nan 0.000 0.460 43 G N 0.434 109.237 108.800 0.005 0.000 2.650 43 G HA2 0.019 3.983 3.960 0.007 0.000 0.214 43 G HA3 0.019 3.983 3.960 0.007 0.000 0.214 43 G C 0.746 175.656 174.900 0.017 0.000 1.136 43 G CA -0.118 44.990 45.100 0.014 0.000 0.789 43 G HN 0.123 nan 8.290 nan 0.000 0.536 44 V N 1.171 121.092 119.914 0.013 0.000 2.585 44 V HA 0.168 4.292 4.120 0.007 0.000 0.296 44 V C 0.241 176.348 176.094 0.020 0.000 1.035 44 V CA 0.136 62.446 62.300 0.017 0.000 1.084 44 V CB 0.975 32.804 31.823 0.011 0.000 0.953 44 V HN 0.224 nan 8.190 nan 0.000 0.483 45 K N 2.816 123.231 120.400 0.025 0.000 2.156 45 K HA 0.394 4.718 4.320 0.007 0.000 0.250 45 K C -0.278 176.340 176.600 0.030 0.000 0.955 45 K CA -0.809 55.493 56.287 0.024 0.000 0.855 45 K CB 1.026 33.539 32.500 0.022 0.000 1.101 45 K HN 0.707 nan 8.250 nan 0.000 0.434 46 D N 1.562 121.978 120.400 0.026 0.000 2.689 46 D HA -0.178 4.466 4.640 0.007 0.000 0.237 46 D C -0.574 175.750 176.300 0.041 0.000 1.148 46 D CA 1.133 55.150 54.000 0.028 0.000 0.656 46 D CB -1.033 39.782 40.800 0.026 0.000 1.050 46 D HN 0.580 nan 8.370 nan 0.000 0.426 47 K N -0.206 120.219 120.400 0.042 0.000 2.110 47 K HA 0.656 4.980 4.320 0.007 0.000 0.263 47 K C 0.181 176.819 176.600 0.063 0.000 0.975 47 K CA -0.761 55.563 56.287 0.062 0.000 0.895 47 K CB 1.697 34.226 32.500 0.048 0.000 1.060 47 K HN 0.074 nan 8.250 nan 0.000 0.448 48 I N 2.300 122.932 120.570 0.104 0.000 2.377 48 I HA 0.164 4.338 4.170 0.007 0.000 0.293 48 I C -0.505 175.687 176.117 0.125 0.000 0.987 48 I CA -0.947 60.407 61.300 0.091 0.000 1.185 48 I CB 1.955 39.996 38.000 0.070 0.000 1.341 48 I HN 0.652 nan 8.210 nan 0.000 0.455 49 T N 7.250 121.844 114.554 0.068 0.000 2.743 49 T HA 0.530 4.884 4.350 0.007 0.000 0.292 49 T C 0.024 174.751 174.700 0.045 0.000 0.972 49 T CA -0.232 61.898 62.100 0.049 0.000 0.967 49 T CB 0.554 69.425 68.868 0.005 0.000 0.926 49 T HN 0.307 nan 8.240 nan 0.000 0.459 50 I N 6.106 126.718 120.570 0.071 0.000 2.371 50 I HA 0.289 4.463 4.170 0.007 0.000 0.282 50 I C -2.342 173.774 176.117 -0.001 0.000 1.031 50 I CA -2.655 58.678 61.300 0.056 0.000 1.180 50 I CB 1.288 39.357 38.000 0.115 0.000 1.336 50 I HN 0.260 nan 8.210 nan 0.000 0.467 51 P HA -0.029 nan 4.420 nan 0.000 0.267 51 P C 0.172 177.484 177.300 0.020 0.000 1.200 51 P CA 0.017 63.068 63.100 -0.082 0.000 0.772 51 P CB 0.358 32.036 31.700 -0.037 0.000 0.855 52 Y N 0.726 121.014 120.300 -0.020 0.000 2.256 52 Y HA -0.184 4.370 4.550 0.007 0.000 0.288 52 Y C 2.410 178.354 175.900 0.073 0.000 1.155 52 Y CA 1.788 59.892 58.100 0.006 0.000 1.203 52 Y CB -2.252 36.355 38.460 0.245 0.000 0.980 52 Y HN 0.362 nan 8.280 nan 0.000 0.530 53 T N -2.363 112.317 114.554 0.209 0.000 2.929 53 T HA -0.118 4.236 4.350 0.007 0.000 0.271 53 T C 1.384 176.148 174.700 0.107 0.000 1.085 53 T CA 0.997 63.185 62.100 0.147 0.000 1.125 53 T CB -0.060 68.866 68.868 0.096 0.000 0.874 53 T HN 0.054 nan 8.240 nan 0.000 0.494 54 K N 0.775 121.236 120.400 0.101 0.000 2.374 54 K HA 0.385 4.709 4.320 0.007 0.000 0.196 54 K C 0.236 176.909 176.600 0.121 0.000 1.023 54 K CA -0.046 56.301 56.287 0.100 0.000 1.103 54 K CB 0.253 32.812 32.500 0.099 0.000 0.848 54 K HN 0.521 nan 8.250 nan 0.000 0.528 55 I N 3.188 123.809 120.570 0.085 0.000 2.371 55 I HA 0.198 4.372 4.170 0.007 0.000 0.282 55 I C -2.461 173.650 176.117 -0.010 0.000 1.031 55 I CA -2.450 58.873 61.300 0.039 0.000 1.180 55 I CB 1.276 39.291 38.000 0.024 0.000 1.336 55 I HN -0.303 nan 8.210 nan 0.000 0.467 56 P HA 0.034 nan 4.420 nan 0.000 0.264 56 P C -0.045 177.242 177.300 -0.022 0.000 1.183 56 P CA 0.506 63.528 63.100 -0.129 0.000 0.763 56 P CB 0.219 31.776 31.700 -0.238 0.000 0.807 57 N N -1.344 117.359 118.700 0.005 0.000 2.900 57 N HA -0.255 4.489 4.740 0.007 0.000 0.240 57 N C -0.316 175.192 175.510 -0.003 0.000 0.953 57 N CA 0.277 53.323 53.050 -0.007 0.000 0.950 57 N CB -1.765 36.710 38.487 -0.021 0.000 1.102 57 N HN 0.350 nan 8.380 nan 0.000 0.593 58 F N 1.822 121.718 119.950 -0.091 0.000 2.384 58 F HA 0.389 4.920 4.527 0.006 0.000 0.338 58 F C -1.864 173.842 175.800 -0.156 0.000 1.103 58 F CA -2.090 55.828 58.000 -0.137 0.000 1.157 58 F CB 0.790 39.742 39.000 -0.080 0.000 1.167 58 F HN -0.189 nan 8.300 nan 0.000 0.529 59 P HA 0.032 nan 4.420 nan 0.000 0.269 59 P C -1.453 175.910 177.300 0.106 0.000 1.209 59 P CA -0.079 62.725 63.100 -0.492 0.000 0.776 59 P CB 0.464 31.293 31.700 -1.451 0.000 0.876 60 Q N 1.377 121.355 119.800 0.297 0.000 2.307 60 Q HA 0.582 4.926 4.340 0.007 0.000 0.262 60 Q C 0.733 177.008 176.000 0.459 0.000 0.961 60 Q CA -0.161 55.897 55.803 0.425 0.000 0.882 60 Q CB 1.495 30.402 28.738 0.282 0.000 1.264 60 Q HN 0.589 nan 8.270 nan 0.000 0.446 61 T N -0.795 113.953 114.554 0.324 0.000 3.364 61 T HA 0.521 4.876 4.350 0.007 0.000 0.179 61 T C 0.312 175.072 174.700 0.100 0.000 0.939 61 T CA 0.608 62.748 62.100 0.067 0.000 1.094 61 T CB 0.623 69.206 68.868 -0.475 0.000 1.532 61 T HN 0.474 nan 8.240 nan 0.000 0.346 67 S N -0.283 115.408 115.700 -0.016 0.000 4.351 67 S HA 0.083 4.557 4.470 0.007 0.000 0.829 67 S C 1.129 175.611 174.600 -0.196 0.000 1.165 67 S CA 1.439 59.612 58.200 -0.045 0.000 1.157 67 S CB -0.825 62.366 63.200 -0.015 0.000 2.028 67 S HN 2.391 nan 8.310 nan 0.000 0.319 68 G N 4.597 113.196 108.800 -0.334 0.000 2.664 68 G HA2 0.364 4.328 3.960 0.007 0.000 0.242 68 G HA3 0.364 4.328 3.960 0.007 0.000 0.242 68 G C -0.161 174.013 174.900 -1.211 0.000 1.225 68 G CA -0.485 44.159 45.100 -0.760 0.000 0.849 68 G HN 0.853 nan 8.290 nan 0.000 0.581 69 N N -0.760 117.382 118.700 -0.929 0.000 2.240 69 N HA 0.344 5.088 4.740 0.007 0.000 0.302 69 N C -1.442 173.895 175.510 -0.288 0.000 1.106 69 N CA -0.654 52.060 53.050 -0.561 0.000 0.778 69 N CB 2.438 40.773 38.487 -0.254 0.000 1.431 69 N HN 0.166 nan 8.380 nan 0.000 0.479 70 L N 2.289 123.474 121.223 -0.063 0.000 2.272 70 L HA 0.534 4.878 4.340 0.007 0.000 0.289 70 L C -0.430 176.405 176.870 -0.058 0.000 1.032 70 L CA -0.294 54.549 54.840 0.006 0.000 0.810 70 L CB 0.449 42.556 42.059 0.080 0.000 1.205 70 L HN 0.439 nan 8.230 nan 0.000 0.422 71 I N 5.017 125.473 120.570 -0.190 0.000 2.355 71 I HA 0.316 4.490 4.170 0.007 0.000 0.288 71 I C -0.796 175.170 176.117 -0.252 0.000 0.999 71 I CA -0.445 60.788 61.300 -0.112 0.000 1.163 71 I CB 0.959 38.915 38.000 -0.073 0.000 1.316 71 I HN 0.342 nan 8.210 nan 0.000 0.454 72 F N 3.830 123.781 119.950 0.000 0.000 2.425 72 F HA 0.855 5.387 4.527 0.007 0.000 0.331 72 F C 0.917 176.719 175.800 0.004 0.000 1.085 72 F CA -0.211 57.792 58.000 0.005 0.000 1.028 72 F CB 1.958 40.958 39.000 0.001 0.000 1.177 72 F HN 0.559 nan 8.300 nan 0.000 0.487 73 G N 0.222 109.131 108.800 0.182 0.000 2.344 73 G HA2 0.426 4.390 3.960 0.007 0.000 0.282 73 G HA3 0.426 4.390 3.960 0.007 0.000 0.282 73 G C -1.398 173.547 174.900 0.075 0.000 1.281 73 G CA -0.410 44.753 45.100 0.106 0.000 0.877 73 G HN 0.770 nan 8.290 nan 0.000 0.494 74 T N -2.070 112.515 114.554 0.051 0.000 2.912 74 T HA 0.761 5.115 4.350 0.007 0.000 0.288 74 T C -1.221 173.498 174.700 0.032 0.000 1.030 74 T CA -0.710 61.414 62.100 0.040 0.000 1.020 74 T CB 2.036 70.924 68.868 0.034 0.000 1.056 74 T HN 1.324 nan 8.240 nan 0.000 0.480 75 L N 2.225 123.465 121.223 0.028 0.000 2.470 75 L HA 0.570 4.914 4.340 0.007 0.000 0.268 75 L C 0.259 177.144 176.870 0.025 0.000 0.964 75 L CA 0.319 55.176 54.840 0.029 0.000 0.839 75 L CB 1.797 43.876 42.059 0.034 0.000 1.276 75 L HN 1.044 nan 8.230 nan 0.000 0.403 76 S N 3.404 119.120 115.700 0.027 0.000 3.549 76 S HA -0.132 4.342 4.470 0.007 0.000 0.366 76 S C 1.143 175.752 174.600 0.014 0.000 1.012 76 S CA 1.334 59.547 58.200 0.022 0.000 1.141 76 S CB -1.809 61.404 63.200 0.020 0.000 0.910 76 S HN 1.948 nan 8.310 nan 0.000 0.471 77 G N -0.216 108.594 108.800 0.017 0.000 2.168 77 G HA2 -0.327 3.637 3.960 0.007 0.000 0.257 77 G HA3 -0.327 3.637 3.960 0.007 0.000 0.257 77 G C -0.081 174.827 174.900 0.013 0.000 0.997 77 G CA 0.499 45.608 45.100 0.014 0.000 0.708 77 G HN 0.622 nan 8.290 nan 0.000 0.520 78 R N -0.151 120.358 120.500 0.015 0.000 2.670 78 R HA 0.427 4.771 4.340 0.007 0.000 0.289 78 R C 0.072 176.388 176.300 0.026 0.000 0.965 78 R CA -0.900 55.209 56.100 0.015 0.000 0.899 78 R CB 1.176 31.478 30.300 0.003 0.000 1.173 78 R HN 0.278 nan 8.270 nan 0.000 0.456 79 K N 1.692 122.113 120.400 0.035 0.000 2.379 79 K HA 0.244 4.568 4.320 0.007 0.000 0.284 79 K C 0.284 176.917 176.600 0.055 0.000 1.044 79 K CA -0.245 56.077 56.287 0.057 0.000 0.974 79 K CB 0.770 33.312 32.500 0.070 0.000 0.962 79 K HN 0.420 nan 8.250 nan 0.000 0.474 80 V N -0.094 119.852 119.914 0.053 0.000 2.962 80 V HA 0.612 4.736 4.120 0.007 0.000 0.313 80 V C -0.875 175.177 176.094 -0.070 0.000 1.099 80 V CA -1.031 61.273 62.300 0.007 0.000 0.971 80 V CB 1.921 33.743 31.823 -0.002 0.000 1.028 80 V HN 0.435 nan 8.190 nan 0.000 0.430 81 V N 4.161 123.970 119.914 -0.175 0.000 2.448 81 V HA 0.727 4.852 4.120 0.007 0.000 0.295 81 V C -0.638 175.288 176.094 -0.281 0.000 1.025 81 V CA -0.228 61.774 62.300 -0.497 0.000 0.859 81 V CB 1.811 33.267 31.823 -0.612 0.000 0.988 81 V HN 0.911 nan 8.190 nan 0.000 0.431 82 V N 8.123 127.869 119.914 -0.280 0.000 2.384 82 V HA 0.445 4.570 4.120 0.007 0.000 0.287 82 V C 0.272 176.312 176.094 -0.091 0.000 1.020 82 V CA -0.481 61.743 62.300 -0.127 0.000 0.850 82 V CB 1.690 33.462 31.823 -0.086 0.000 0.987 82 V HN 0.885 nan 8.190 nan 0.000 0.436 83 M N 4.430 124.025 119.600 -0.008 0.000 2.143 83 M HA 0.302 4.786 4.480 0.007 0.000 0.348 83 M C -0.006 176.326 176.300 0.054 0.000 1.375 83 M CA 0.180 55.538 55.300 0.095 0.000 1.124 83 M CB 0.617 33.305 32.600 0.146 0.000 1.669 83 M HN 0.661 nan 8.290 nan 0.000 0.469 84 Q N 3.091 122.901 119.800 0.018 0.000 2.509 84 Q HA 0.502 4.846 4.340 0.007 0.000 0.236 84 Q C -0.636 175.312 176.000 -0.086 0.000 1.073 84 Q CA -0.306 55.463 55.803 -0.056 0.000 0.867 84 Q CB 1.007 29.680 28.738 -0.109 0.000 1.181 84 Q HN 0.954 nan 8.270 nan 0.000 0.526 85 G N 3.400 112.182 108.800 -0.030 0.000 3.220 85 G HA2 -0.093 3.871 3.960 0.007 0.000 0.636 85 G HA3 -0.093 3.871 3.960 0.007 0.000 0.636 85 G C -1.073 173.742 174.900 -0.141 0.000 1.226 85 G CA -1.002 44.056 45.100 -0.071 0.000 1.177 85 G HN 0.556 nan 8.290 nan 0.000 0.527 86 R N 0.579 120.882 120.500 -0.329 0.000 2.782 86 R HA 0.813 5.157 4.340 0.007 0.000 0.258 86 R C -0.785 174.986 176.300 -0.882 0.000 1.055 86 R CA -0.977 54.830 56.100 -0.488 0.000 1.065 86 R CB 1.217 31.245 30.300 -0.453 0.000 1.172 86 R HN 0.265 nan 8.270 nan 0.000 0.510 87 F N 0.854 120.494 119.950 -0.517 0.000 2.311 87 F HA 0.301 4.832 4.527 0.006 0.000 0.371 87 F C -0.083 175.506 175.800 -0.352 0.000 1.083 87 F CA -0.781 56.880 58.000 -0.564 0.000 1.113 87 F CB 0.736 39.250 39.000 -0.809 0.000 1.349 87 F HN 0.357 nan 8.300 nan 0.000 0.470 88 H N 3.170 122.234 119.070 -0.010 0.000 2.646 88 H HA 0.184 4.744 4.556 0.006 0.000 0.325 88 H C 1.232 176.416 175.328 -0.241 0.000 1.075 88 H CA -0.605 55.267 56.048 -0.293 0.000 1.421 88 H CB 1.096 30.290 29.762 -0.947 0.000 1.461 88 H HN 0.517 nan 8.280 nan 0.000 0.525 89 M N 2.191 121.784 119.600 -0.013 0.000 2.202 89 M HA -0.171 4.313 4.480 0.007 0.000 0.262 89 M C 1.580 177.880 176.300 -0.000 0.000 1.063 89 M CA 1.404 56.728 55.300 0.041 0.000 1.097 89 M CB -0.777 31.880 32.600 0.094 0.000 1.382 89 M HN 0.791 nan 8.290 nan 0.000 0.413 90 Y N 0.481 120.850 120.300 0.116 0.000 2.497 90 Y HA 0.004 4.558 4.550 0.006 0.000 0.292 90 Y C 1.734 177.631 175.900 -0.005 0.000 1.137 90 Y CA 0.491 58.610 58.100 0.032 0.000 1.285 90 Y CB -1.278 37.176 38.460 -0.009 0.000 0.991 90 Y HN 0.186 nan 8.280 nan 0.000 0.556 91 E N 0.682 120.805 120.200 -0.129 0.000 2.347 91 E HA 0.058 4.412 4.350 0.007 0.000 0.196 91 E C 1.741 178.169 176.600 -0.288 0.000 1.008 91 E CA 1.000 57.310 56.400 -0.150 0.000 0.852 91 E CB -0.265 29.279 29.700 -0.260 0.000 0.783 91 E HN 0.738 nan 8.360 nan 0.000 0.505 92 G N 0.604 109.276 108.800 -0.213 0.000 2.163 92 G HA2 -0.235 3.729 3.960 0.007 0.000 0.213 92 G HA3 -0.235 3.729 3.960 0.007 0.000 0.213 92 G C -0.172 174.620 174.900 -0.181 0.000 0.991 92 G CA -0.249 44.746 45.100 -0.174 0.000 0.653 92 G HN 0.120 nan 8.290 nan 0.000 0.518 93 Y N 2.298 122.595 120.300 -0.004 0.000 2.480 93 Y HA 0.421 4.975 4.550 0.007 0.000 0.338 93 Y C 1.553 177.424 175.900 -0.048 0.000 1.220 93 Y CA 0.150 58.239 58.100 -0.018 0.000 1.430 93 Y CB 0.653 39.121 38.460 0.014 0.000 1.311 93 Y HN 0.409 nan 8.280 nan 0.000 0.575 94 S N 1.142 116.901 115.700 0.099 0.000 2.645 94 S HA 0.159 4.633 4.470 0.007 0.000 0.266 94 S C 0.926 175.508 174.600 -0.029 0.000 1.258 94 S CA -0.798 57.407 58.200 0.009 0.000 0.990 94 S CB 0.784 63.968 63.200 -0.026 0.000 0.967 94 S HN 0.679 nan 8.310 nan 0.000 0.556 95 N N 1.706 120.380 118.700 -0.043 0.000 2.061 95 N HA -0.154 4.590 4.740 0.007 0.000 0.193 95 N C 1.166 176.597 175.510 -0.131 0.000 1.030 95 N CA 1.821 54.830 53.050 -0.069 0.000 0.856 95 N CB -0.734 37.718 38.487 -0.058 0.000 1.023 95 N HN 0.688 nan 8.380 nan 0.000 0.424 96 D N -0.024 120.293 120.400 -0.138 0.000 2.144 96 D HA -0.069 4.575 4.640 0.007 0.000 0.200 96 D C 1.527 177.658 176.300 -0.281 0.000 0.978 96 D CA 1.081 54.968 54.000 -0.188 0.000 0.833 96 D CB -0.202 40.509 40.800 -0.148 0.000 0.961 96 D HN 0.253 nan 8.370 nan 0.000 0.470 97 T N 0.886 115.270 114.554 -0.285 0.000 2.746 97 T HA -0.093 4.262 4.350 0.007 0.000 0.267 97 T C 2.255 176.555 174.700 -0.665 0.000 1.039 97 T CA 0.636 62.443 62.100 -0.487 0.000 1.142 97 T CB -0.108 68.536 68.868 -0.373 0.000 0.866 97 T HN -0.023 nan 8.240 nan 0.000 0.444 98 V N 1.347 121.014 119.914 -0.411 0.000 2.453 98 V HA -0.034 4.090 4.120 0.007 0.000 0.247 98 V C 2.769 178.663 176.094 -0.334 0.000 1.048 98 V CA 1.462 63.552 62.300 -0.349 0.000 1.049 98 V CB -0.989 30.745 31.823 -0.149 0.000 0.672 98 V HN 0.493 nan 8.190 nan 0.000 0.457 99 A N -0.304 122.334 122.820 -0.305 0.000 1.970 99 A HA -0.074 4.250 4.320 0.007 0.000 0.216 99 A C 2.166 179.536 177.584 -0.358 0.000 1.170 99 A CA 1.440 53.305 52.037 -0.286 0.000 0.645 99 A CB -0.415 18.431 19.000 -0.258 0.000 0.816 99 A HN 0.477 nan 8.150 nan 0.000 0.447 100 L N 0.198 121.162 121.223 -0.431 0.000 2.012 100 L HA -0.096 4.248 4.340 0.007 0.000 0.210 100 L C -0.775 175.851 176.870 -0.406 0.000 1.073 100 L CA 2.084 56.658 54.840 -0.445 0.000 0.748 100 L CB -0.757 41.004 42.059 -0.496 0.000 0.891 100 L HN 0.195 nan 8.230 nan 0.000 0.431 101 P HA -0.169 nan 4.420 nan 0.000 0.217 101 P C 1.783 179.022 177.300 -0.102 0.000 1.150 101 P CA 1.348 64.298 63.100 -0.251 0.000 0.832 101 P CB -0.123 31.425 31.700 -0.253 0.000 0.787 102 I N -0.595 119.881 120.570 -0.157 0.000 2.226 102 I HA -0.169 4.005 4.170 0.007 0.000 0.245 102 I C 2.237 178.282 176.117 -0.120 0.000 1.100 102 I CA 1.591 62.825 61.300 -0.109 0.000 1.374 102 I CB -1.390 36.536 38.000 -0.123 0.000 1.057 102 I HN 0.024 nan 8.210 nan 0.000 0.413 103 R N 0.209 120.562 120.500 -0.244 0.000 2.115 103 R HA -0.046 4.298 4.340 0.007 0.000 0.230 103 R C 2.382 178.632 176.300 -0.082 0.000 1.111 103 R CA 0.736 56.629 56.100 -0.345 0.000 0.976 103 R CB -0.249 29.481 30.300 -0.950 0.000 0.870 103 R HN 0.198 nan 8.270 nan 0.000 0.445 104 V N 1.329 121.211 119.914 -0.054 0.000 2.358 104 V HA -0.263 3.861 4.120 0.007 0.000 0.246 104 V C 2.317 178.475 176.094 0.107 0.000 1.047 104 V CA 1.717 64.057 62.300 0.067 0.000 1.035 104 V CB -0.337 31.569 31.823 0.138 0.000 0.658 104 V HN 0.317 nan 8.190 nan 0.000 0.452 105 M N -0.389 119.262 119.600 0.084 0.000 2.108 105 M HA -0.240 4.244 4.480 0.007 0.000 0.261 105 M C 2.322 178.675 176.300 0.088 0.000 1.066 105 M CA 2.069 57.422 55.300 0.089 0.000 1.107 105 M CB -0.474 32.155 32.600 0.049 0.000 1.356 105 M HN 0.203 nan 8.290 nan 0.000 0.406 106 K N 1.229 121.677 120.400 0.081 0.000 2.009 106 K HA -0.113 4.211 4.320 0.007 0.000 0.210 106 K C 1.570 178.243 176.600 0.122 0.000 1.049 106 K CA 1.708 58.059 56.287 0.107 0.000 0.929 106 K CB -0.681 31.915 32.500 0.159 0.000 0.714 106 K HN 0.320 nan 8.250 nan 0.000 0.440 107 L N 0.347 121.660 121.223 0.150 0.000 2.131 107 L HA -0.117 4.227 4.340 0.007 0.000 0.210 107 L C 2.225 179.157 176.870 0.103 0.000 1.092 107 L CA 0.919 55.831 54.840 0.120 0.000 0.759 107 L CB -0.405 41.722 42.059 0.113 0.000 0.903 107 L HN 0.208 nan 8.230 nan 0.000 0.435 108 L N -0.515 120.779 121.223 0.119 0.000 2.376 108 L HA -0.016 4.328 4.340 0.007 0.000 0.219 108 L C 1.531 178.469 176.870 0.113 0.000 1.133 108 L CA 0.911 55.831 54.840 0.132 0.000 0.816 108 L CB -0.351 41.831 42.059 0.204 0.000 0.933 108 L HN 0.548 nan 8.230 nan 0.000 0.449 109 G N -0.962 107.894 108.800 0.094 0.000 2.205 109 G HA2 -0.205 3.759 3.960 0.007 0.000 0.180 109 G HA3 -0.205 3.759 3.960 0.007 0.000 0.180 109 G C 0.197 175.135 174.900 0.063 0.000 1.004 109 G CA -0.243 44.900 45.100 0.072 0.000 0.670 109 G HN -0.001 nan 8.290 nan 0.000 0.496 110 V N 1.181 121.137 119.914 0.069 0.000 2.557 110 V HA 0.188 4.312 4.120 0.007 0.000 0.301 110 V C 1.440 177.555 176.094 0.034 0.000 1.026 110 V CA 1.614 63.944 62.300 0.049 0.000 1.137 110 V CB 1.232 33.083 31.823 0.046 0.000 0.917 110 V HN 0.457 nan 8.190 nan 0.000 0.484 111 K N 4.288 124.700 120.400 0.021 0.000 2.399 111 K HA 0.436 4.760 4.320 0.007 0.000 0.196 111 K C -0.016 176.586 176.600 0.002 0.000 1.117 111 K CA 0.293 56.587 56.287 0.011 0.000 0.965 111 K CB 0.692 33.196 32.500 0.006 0.000 0.983 111 K HN 0.512 nan 8.250 nan 0.000 0.531 112 I N 1.976 122.547 120.570 0.000 0.000 2.499 112 I HA 0.216 4.390 4.170 0.007 0.000 0.288 112 I C -1.538 174.583 176.117 0.006 0.000 1.048 112 I CA -1.191 60.106 61.300 -0.005 0.000 1.062 112 I CB 2.169 40.154 38.000 -0.025 0.000 1.238 112 I HN -0.106 nan 8.210 nan 0.000 0.426 113 L N 7.741 128.974 121.223 0.015 0.000 2.287 113 L HA 0.590 4.935 4.340 0.007 0.000 0.287 113 L C -0.848 176.059 176.870 0.062 0.000 1.022 113 L CA -0.041 54.816 54.840 0.028 0.000 0.814 113 L CB 1.140 43.205 42.059 0.010 0.000 1.217 113 L HN 0.520 nan 8.230 nan 0.000 0.420 114 M N 6.194 125.850 119.600 0.093 0.000 2.227 114 M HA 0.564 5.049 4.480 0.007 0.000 0.335 114 M C -1.052 175.388 176.300 0.234 0.000 1.053 114 M CA -0.715 54.687 55.300 0.170 0.000 0.973 114 M CB 2.020 34.696 32.600 0.126 0.000 1.623 114 M HN 0.466 nan 8.290 nan 0.000 0.434 115 V N 3.000 123.018 119.914 0.173 0.000 2.841 115 V HA 0.842 4.966 4.120 0.007 0.000 0.310 115 V C -0.790 175.373 176.094 0.115 0.000 1.090 115 V CA -0.244 62.133 62.300 0.128 0.000 0.930 115 V CB 2.458 34.298 31.823 0.029 0.000 1.014 115 V HN 0.979 nan 8.190 nan 0.000 0.425 116 S N 4.284 120.026 115.700 0.071 0.000 2.648 116 S HA 0.884 5.358 4.470 0.007 0.000 0.305 116 S C -0.756 173.864 174.600 0.032 0.000 1.094 116 S CA -0.491 57.728 58.200 0.032 0.000 0.983 116 S CB 1.962 65.122 63.200 -0.067 0.000 1.101 116 S HN 1.487 nan 8.310 nan 0.000 0.514 117 N N -0.423 118.316 118.700 0.064 0.000 2.825 117 N HA 0.651 5.396 4.740 0.007 0.000 0.253 117 N C -1.384 174.218 175.510 0.154 0.000 1.426 117 N CA -0.811 52.306 53.050 0.112 0.000 0.851 117 N CB 1.038 39.587 38.487 0.104 0.000 1.470 117 N HN 0.930 nan 8.380 nan 0.000 0.517 118 A N -0.436 122.485 122.820 0.169 0.000 2.306 118 A HA 0.907 5.231 4.320 0.007 0.000 0.314 118 A C -0.387 177.319 177.584 0.203 0.000 1.164 118 A CA -0.056 52.080 52.037 0.164 0.000 0.822 118 A CB 0.149 19.230 19.000 0.134 0.000 1.130 118 A HN 1.161 nan 8.150 nan 0.000 0.496 119 A N 1.006 123.932 122.820 0.178 0.000 2.587 119 A HA 0.786 5.110 4.320 0.007 0.000 0.293 119 A C 0.086 177.724 177.584 0.091 0.000 1.087 119 A CA -0.089 52.045 52.037 0.162 0.000 0.692 119 A CB 1.129 20.263 19.000 0.223 0.000 1.291 119 A HN 1.864 nan 8.150 nan 0.000 0.407 120 G N -0.005 108.828 108.800 0.055 0.000 2.353 120 G HA2 0.506 4.470 3.960 0.007 0.000 0.284 120 G HA3 0.506 4.470 3.960 0.007 0.000 0.284 120 G C 0.400 175.295 174.900 -0.007 0.000 1.172 120 G CA 0.240 45.351 45.100 0.019 0.000 0.854 120 G HN 1.310 nan 8.290 nan 0.000 0.485 121 G N 1.403 110.191 108.800 -0.021 0.000 2.396 121 G HA2 0.359 4.324 3.960 0.007 0.000 0.292 121 G HA3 0.359 4.324 3.960 0.007 0.000 0.292 121 G C 0.872 175.747 174.900 -0.042 0.000 1.106 121 G CA -0.462 44.615 45.100 -0.037 0.000 1.055 121 G HN 0.548 nan 8.290 nan 0.000 0.424 122 L N 2.497 123.696 121.223 -0.040 0.000 2.145 122 L HA 0.089 4.433 4.340 0.007 0.000 0.201 122 L C 1.640 178.489 176.870 -0.035 0.000 1.075 122 L CA -0.113 54.706 54.840 -0.035 0.000 0.773 122 L CB -0.240 41.799 42.059 -0.033 0.000 0.936 122 L HN 0.448 nan 8.230 nan 0.000 0.451 123 N N 1.425 120.101 118.700 -0.041 0.000 2.359 123 N HA -0.111 4.633 4.740 0.007 0.000 0.261 123 N C 0.701 176.181 175.510 -0.051 0.000 1.267 123 N CA 0.285 53.309 53.050 -0.042 0.000 0.864 123 N CB 0.774 39.228 38.487 -0.054 0.000 1.063 123 N HN 0.060 nan 8.380 nan 0.000 0.474 124 R N 1.630 122.110 120.500 -0.033 0.000 2.316 124 R HA -0.041 4.303 4.340 0.007 0.000 0.202 124 R C 1.375 177.657 176.300 -0.031 0.000 1.029 124 R CA 0.535 56.617 56.100 -0.029 0.000 1.018 124 R CB -0.511 29.779 30.300 -0.017 0.000 0.888 124 R HN 0.690 nan 8.270 nan 0.000 0.471 125 S N -0.820 114.857 115.700 -0.038 0.000 2.556 125 S HA 0.169 4.643 4.470 0.007 0.000 0.216 125 S C 0.849 175.408 174.600 -0.069 0.000 0.970 125 S CA -0.397 57.789 58.200 -0.023 0.000 0.912 125 S CB 0.056 63.266 63.200 0.016 0.000 0.790 125 S HN 0.048 nan 8.310 nan 0.000 0.504 126 L N 1.903 123.045 121.223 -0.135 0.000 2.395 126 L HA 0.441 4.785 4.340 0.007 0.000 0.269 126 L C 0.145 176.955 176.870 -0.099 0.000 1.133 126 L CA -0.313 54.403 54.840 -0.208 0.000 0.812 126 L CB 0.734 42.662 42.059 -0.219 0.000 1.125 126 L HN 0.103 nan 8.230 nan 0.000 0.452 127 K N 2.100 122.455 120.400 -0.075 0.000 2.203 127 K HA 0.436 4.760 4.320 0.007 0.000 0.251 127 K C -0.962 175.601 176.600 -0.062 0.000 0.944 127 K CA -1.228 55.032 56.287 -0.046 0.000 0.829 127 K CB 2.016 34.507 32.500 -0.015 0.000 1.125 127 K HN 0.172 nan 8.250 nan 0.000 0.430 128 L N 1.875 123.062 121.223 -0.059 0.000 2.615 128 L HA -0.028 4.316 4.340 0.007 0.000 0.284 128 L C 1.244 178.059 176.870 -0.092 0.000 1.237 128 L CA 2.068 56.868 54.840 -0.066 0.000 0.905 128 L CB -0.464 41.559 42.059 -0.059 0.000 1.149 128 L HN 1.001 nan 8.230 nan 0.000 0.499 129 G N 2.320 111.054 108.800 -0.111 0.000 2.162 129 G HA2 -0.257 3.707 3.960 0.007 0.000 0.260 129 G HA3 -0.257 3.707 3.960 0.007 0.000 0.260 129 G C 0.291 174.976 174.900 -0.359 0.000 0.976 129 G CA 0.256 45.238 45.100 -0.197 0.000 0.655 129 G HN 0.654 nan 8.290 nan 0.000 0.533 130 D N -0.362 119.907 120.400 -0.217 0.000 2.368 130 D HA 0.484 5.129 4.640 0.007 0.000 0.240 130 D C 0.526 176.727 176.300 -0.165 0.000 1.169 130 D CA 0.192 54.088 54.000 -0.174 0.000 0.906 130 D CB 0.247 41.066 40.800 0.030 0.000 1.187 130 D HN 0.184 nan 8.370 nan 0.000 0.435 131 F N 0.241 120.338 119.950 0.246 0.000 2.404 131 F HA 0.333 4.863 4.527 0.005 0.000 0.354 131 F C 0.186 176.195 175.800 0.348 0.000 1.122 131 F CA -0.943 57.246 58.000 0.315 0.000 1.080 131 F CB 1.307 40.541 39.000 0.390 0.000 1.131 131 F HN -0.146 nan 8.300 nan 0.000 0.471 132 V N 5.756 125.948 119.914 0.464 0.000 2.293 132 V HA 0.272 4.396 4.120 0.007 0.000 0.275 132 V C 0.269 176.520 176.094 0.261 0.000 1.021 132 V CA -0.757 61.740 62.300 0.329 0.000 0.815 132 V CB 0.980 32.918 31.823 0.192 0.000 1.025 132 V HN 0.575 nan 8.190 nan 0.000 0.448 133 I N 5.260 125.997 120.570 0.279 0.000 2.618 133 I HA 0.034 4.208 4.170 0.007 0.000 0.284 133 I C -0.036 176.065 176.117 -0.027 0.000 1.146 133 I CA -0.164 61.201 61.300 0.108 0.000 1.425 133 I CB 0.618 38.766 38.000 0.246 0.000 1.383 133 I HN 0.356 nan 8.210 nan 0.000 0.562 134 L N 8.154 129.235 121.223 -0.235 0.000 2.418 134 L HA 0.057 4.401 4.340 0.007 0.000 0.274 134 L C 1.282 177.894 176.870 -0.430 0.000 1.135 134 L CA 0.585 55.150 54.840 -0.459 0.000 0.870 134 L CB 0.421 41.913 42.059 -0.944 0.000 1.154 134 L HN 0.598 nan 8.230 nan 0.000 0.462 135 K N 0.089 120.347 120.400 -0.236 0.000 2.360 135 K HA 0.342 4.666 4.320 0.007 0.000 0.196 135 K C -0.082 176.528 176.600 0.018 0.000 1.049 135 K CA -0.194 56.072 56.287 -0.035 0.000 1.049 135 K CB 0.796 33.323 32.500 0.044 0.000 0.881 135 K HN 0.443 nan 8.250 nan 0.000 0.542 136 D N 0.068 120.386 120.400 -0.138 0.000 2.710 136 D HA 0.182 4.826 4.640 0.007 0.000 0.276 136 D C -1.673 174.641 176.300 0.024 0.000 1.267 136 D CA -0.556 53.462 54.000 0.030 0.000 0.772 136 D CB 1.282 42.107 40.800 0.043 0.000 1.299 136 D HN 0.313 nan 8.370 nan 0.000 0.421 137 H N -0.907 118.292 119.070 0.215 0.000 2.977 137 H HA 0.680 5.241 4.556 0.009 0.000 0.350 137 H C -0.977 174.474 175.328 0.205 0.000 1.238 137 H CA -0.974 55.206 56.048 0.220 0.000 1.124 137 H CB 1.408 31.352 29.762 0.303 0.000 1.866 137 H HN 0.261 nan 8.280 nan 0.000 0.550 138 I N 2.232 123.081 120.570 0.466 0.000 2.439 138 I HA 0.100 4.274 4.170 0.007 0.000 0.283 138 I C -1.187 175.168 176.117 0.396 0.000 1.023 138 I CA -0.601 60.921 61.300 0.370 0.000 1.100 138 I CB 1.999 40.118 38.000 0.198 0.000 1.238 138 I HN 0.587 nan 8.210 nan 0.000 0.445 139 Y N 7.277 127.726 120.300 0.247 0.000 2.821 139 Y HA 0.303 4.858 4.550 0.007 0.000 0.331 139 Y C 0.935 176.887 175.900 0.086 0.000 1.251 139 Y CA -0.661 57.506 58.100 0.112 0.000 1.494 139 Y CB 0.587 39.097 38.460 0.084 0.000 1.493 139 Y HN 0.649 nan 8.280 nan 0.000 0.496 140 L N 4.557 125.887 121.223 0.177 0.000 2.042 140 L HA -0.170 4.174 4.340 0.007 0.000 0.210 140 L C -0.726 176.092 176.870 -0.087 0.000 1.076 140 L CA 1.197 56.061 54.840 0.040 0.000 0.749 140 L CB -1.607 40.481 42.059 0.049 0.000 0.893 140 L HN 0.460 nan 8.230 nan 0.000 0.432 141 P HA -0.133 nan 4.420 nan 0.000 0.216 141 P C 1.558 178.551 177.300 -0.511 0.000 1.150 141 P CA 1.682 64.637 63.100 -0.242 0.000 0.837 141 P CB -0.173 31.451 31.700 -0.126 0.000 0.786 142 G N -0.283 107.840 108.800 -1.128 0.000 2.408 142 G HA2 -0.190 3.774 3.960 0.007 0.000 0.217 142 G HA3 -0.190 3.774 3.960 0.007 0.000 0.217 142 G C 1.444 176.143 174.900 -0.335 0.000 1.150 142 G CA 0.377 44.872 45.100 -1.009 0.000 0.776 142 G HN 0.226 nan 8.290 nan 0.000 0.542 143 L N 0.611 121.713 121.223 -0.201 0.000 2.201 143 L HA 0.077 4.421 4.340 0.007 0.000 0.212 143 L C 2.614 179.443 176.870 -0.069 0.000 1.105 143 L CA 0.810 55.611 54.840 -0.065 0.000 0.775 143 L CB -0.126 41.929 42.059 -0.006 0.000 0.913 143 L HN 0.319 nan 8.230 nan 0.000 0.440 144 G N -1.426 107.311 108.800 -0.105 0.000 3.371 144 G HA2 0.240 4.204 3.960 0.007 0.000 0.248 144 G HA3 0.240 4.204 3.960 0.007 0.000 0.248 144 G C 0.705 175.562 174.900 -0.072 0.000 1.161 144 G CA -0.283 44.774 45.100 -0.071 0.000 0.796 144 G HN 0.185 nan 8.290 nan 0.000 0.539 145 L N -0.420 120.751 121.223 -0.087 0.000 4.793 145 L HA -0.123 4.221 4.340 0.007 0.000 0.404 145 L C 0.076 176.898 176.870 -0.080 0.000 1.022 145 L CA 0.277 55.077 54.840 -0.067 0.000 1.242 145 L CB -1.804 40.232 42.059 -0.038 0.000 2.049 145 L HN 0.304 nan 8.230 nan 0.000 0.637 146 N N 0.176 118.799 118.700 -0.128 0.000 2.389 146 N HA 0.165 4.909 4.740 0.007 0.000 0.260 146 N C 0.300 175.711 175.510 -0.164 0.000 1.191 146 N CA -0.140 52.842 53.050 -0.114 0.000 0.885 146 N CB 0.123 38.559 38.487 -0.085 0.000 1.162 146 N HN 0.373 nan 8.380 nan 0.000 0.512 147 N N 1.536 120.122 118.700 -0.191 0.000 2.458 147 N HA -0.010 4.734 4.740 0.007 0.000 0.258 147 N C 1.306 176.834 175.510 0.031 0.000 1.219 147 N CA -0.004 52.972 53.050 -0.123 0.000 0.902 147 N CB 1.006 39.464 38.487 -0.047 0.000 1.076 147 N HN 0.221 nan 8.380 nan 0.000 0.455 148 I N 3.742 124.407 120.570 0.159 0.000 2.530 148 I HA -0.229 3.946 4.170 0.007 0.000 0.257 148 I C 1.382 177.481 176.117 -0.030 0.000 1.179 148 I CA 1.097 62.431 61.300 0.057 0.000 1.440 148 I CB 0.245 38.276 38.000 0.051 0.000 1.087 148 I HN 0.593 nan 8.210 nan 0.000 0.440 149 L N 0.131 121.333 121.223 -0.034 0.000 2.591 149 L HA 0.102 4.446 4.340 0.007 0.000 0.228 149 L C 0.644 177.457 176.870 -0.095 0.000 1.133 149 L CA -0.366 54.401 54.840 -0.123 0.000 0.880 149 L CB 0.096 42.049 42.059 -0.177 0.000 1.033 149 L HN -0.084 nan 8.230 nan 0.000 0.450 150 V N 1.089 120.970 119.914 -0.054 0.000 2.617 150 V HA 0.398 4.522 4.120 0.007 0.000 0.304 150 V C 0.833 176.894 176.094 -0.054 0.000 1.040 150 V CA 0.786 63.059 62.300 -0.046 0.000 1.149 150 V CB 0.053 31.856 31.823 -0.034 0.000 0.914 150 V HN 0.533 nan 8.190 nan 0.000 0.487 151 G N 5.931 114.701 108.800 -0.050 0.000 2.371 151 G HA2 0.034 3.998 3.960 0.007 0.000 0.663 151 G HA3 0.034 3.998 3.960 0.007 0.000 0.663 151 G C -3.155 171.712 174.900 -0.055 0.000 1.311 151 G CA -1.054 44.018 45.100 -0.048 0.000 0.985 151 G HN 0.640 nan 8.290 nan 0.000 0.566 152 P HA 0.207 nan 4.420 nan 0.000 0.262 152 P C 0.086 177.357 177.300 -0.048 0.000 1.182 152 P CA -0.019 63.057 63.100 -0.041 0.000 0.761 152 P CB 0.354 32.039 31.700 -0.025 0.000 0.795 153 N N 2.882 121.548 118.700 -0.057 0.000 2.492 153 N HA -0.025 4.719 4.740 0.007 0.000 0.262 153 N C -0.282 175.248 175.510 0.033 0.000 1.202 153 N CA 0.102 53.130 53.050 -0.036 0.000 0.926 153 N CB 0.227 38.684 38.487 -0.051 0.000 1.078 153 N HN 0.158 nan 8.380 nan 0.000 0.454 154 Q N 2.730 122.594 119.800 0.106 0.000 2.423 154 Q HA 0.072 4.416 4.340 0.007 0.000 0.235 154 Q C 0.389 176.509 176.000 0.201 0.000 1.100 154 Q CA -0.186 55.724 55.803 0.179 0.000 0.908 154 Q CB 0.899 29.818 28.738 0.303 0.000 1.312 154 Q HN 0.674 nan 8.270 nan 0.000 0.497 155 E N 1.597 121.844 120.200 0.078 0.000 2.160 155 E HA -0.176 4.178 4.350 0.007 0.000 0.195 155 E C 1.443 178.017 176.600 -0.043 0.000 0.991 155 E CA 1.160 57.574 56.400 0.022 0.000 0.810 155 E CB 0.126 29.819 29.700 -0.011 0.000 0.742 155 E HN 0.620 nan 8.360 nan 0.000 0.466 156 A N 0.155 122.905 122.820 -0.117 0.000 1.978 156 A HA -0.157 4.167 4.320 0.007 0.000 0.220 156 A C 1.800 179.129 177.584 -0.425 0.000 1.170 156 A CA 1.212 53.052 52.037 -0.328 0.000 0.636 156 A CB -0.494 18.188 19.000 -0.531 0.000 0.810 156 A HN 0.157 nan 8.150 nan 0.000 0.448 157 F N -1.523 118.407 119.950 -0.034 0.000 2.437 157 F HA 0.422 4.953 4.527 0.006 0.000 0.288 157 F C 1.483 177.119 175.800 -0.273 0.000 1.085 157 F CA 0.717 58.674 58.000 -0.071 0.000 1.430 157 F CB 0.084 39.105 39.000 0.035 0.000 1.120 157 F HN 0.391 nan 8.300 nan 0.000 0.556 158 G N -1.250 107.406 108.800 -0.239 0.000 2.428 158 G HA2 0.349 4.313 3.960 0.007 0.000 0.304 158 G HA3 0.349 4.313 3.960 0.007 0.000 0.304 158 G C -1.330 173.396 174.900 -0.291 0.000 1.303 158 G CA -0.526 44.187 45.100 -0.645 0.000 0.825 158 G HN -0.124 nan 8.290 nan 0.000 0.484 159 T N -1.158 113.287 114.554 -0.182 0.000 2.874 159 T HA 0.394 4.749 4.350 0.007 0.000 0.281 159 T C 1.739 176.511 174.700 0.119 0.000 0.994 159 T CA 0.069 62.181 62.100 0.020 0.000 1.015 159 T CB 1.289 70.173 68.868 0.027 0.000 1.028 159 T HN 0.677 nan 8.240 nan 0.000 0.523 160 R N 1.470 121.926 120.500 -0.073 0.000 2.081 160 R HA 0.045 4.389 4.340 0.007 0.000 0.235 160 R C -0.041 175.974 176.300 -0.476 0.000 1.131 160 R CA 1.715 57.594 56.100 -0.368 0.000 0.960 160 R CB -0.348 29.525 30.300 -0.711 0.000 0.856 160 R HN 0.559 nan 8.270 nan 0.000 0.436 161 F N 2.000 122.006 119.950 0.095 0.000 2.366 161 F HA 0.433 4.964 4.527 0.006 0.000 0.357 161 F C -2.052 173.804 175.800 0.093 0.000 1.107 161 F CA -3.129 54.919 58.000 0.080 0.000 1.208 161 F CB 0.854 39.887 39.000 0.054 0.000 1.464 161 F HN -0.044 nan 8.300 nan 0.000 0.501 162 P HA 0.275 nan 4.420 nan 0.000 0.271 162 P C -0.373 177.023 177.300 0.161 0.000 1.216 162 P CA -0.247 62.972 63.100 0.198 0.000 0.776 162 P CB 0.966 32.805 31.700 0.232 0.000 0.881 163 A N 3.027 125.915 122.820 0.113 0.000 2.331 163 A HA 0.356 4.680 4.320 0.007 0.000 0.283 163 A C 0.588 178.206 177.584 0.057 0.000 1.142 163 A CA -0.517 51.568 52.037 0.080 0.000 0.812 163 A CB -0.102 18.932 19.000 0.057 0.000 1.074 163 A HN 0.635 nan 8.150 nan 0.000 0.497 164 L N 2.108 123.358 121.223 0.045 0.000 2.872 164 L HA 0.124 4.468 4.340 0.007 0.000 0.245 164 L C 0.561 177.415 176.870 -0.026 0.000 1.211 164 L CA -0.045 54.798 54.840 0.004 0.000 1.013 164 L CB 0.036 42.103 42.059 0.014 0.000 1.326 164 L HN 0.619 nan 8.230 nan 0.000 0.525 165 S N 0.858 116.557 115.700 -0.002 0.000 2.549 165 S HA -0.002 4.473 4.470 0.007 0.000 0.283 165 S C 1.011 175.606 174.600 -0.009 0.000 1.320 165 S CA 0.044 58.244 58.200 0.000 0.000 1.058 165 S CB 0.365 63.571 63.200 0.011 0.000 0.882 165 S HN 0.562 nan 8.310 nan 0.000 0.498 166 N N 1.208 119.911 118.700 0.005 0.000 2.708 166 N HA -0.267 4.477 4.740 0.007 0.000 0.249 166 N C 0.872 176.358 175.510 -0.039 0.000 1.097 166 N CA 0.806 53.862 53.050 0.010 0.000 0.710 166 N CB -1.142 37.351 38.487 0.010 0.000 1.032 166 N HN 0.693 nan 8.380 nan 0.000 0.551 167 A N -0.940 121.818 122.820 -0.104 0.000 1.917 167 A HA -0.123 4.201 4.320 0.007 0.000 0.219 167 A C 0.587 177.896 177.584 -0.460 0.000 1.182 167 A CA 1.483 53.337 52.037 -0.305 0.000 0.633 167 A CB -0.391 18.342 19.000 -0.444 0.000 0.819 167 A HN 0.465 nan 8.150 nan 0.000 0.448 168 Y N 0.979 121.283 120.300 0.007 0.000 2.700 168 Y HA 0.233 4.786 4.550 0.004 0.000 0.333 168 Y C 0.199 176.125 175.900 0.042 0.000 1.036 168 Y CA -1.272 56.841 58.100 0.022 0.000 1.287 168 Y CB 0.154 38.620 38.460 0.011 0.000 1.132 168 Y HN 0.269 nan 8.280 nan 0.000 0.510 169 D N 4.225 124.691 120.400 0.109 0.000 2.662 169 D HA -0.121 4.523 4.640 0.007 0.000 0.237 169 D C 1.270 177.630 176.300 0.101 0.000 1.154 169 D CA 0.258 54.303 54.000 0.076 0.000 0.861 169 D CB 0.812 41.640 40.800 0.046 0.000 1.146 169 D HN 0.770 nan 8.370 nan 0.000 0.518 170 R N 3.417 123.963 120.500 0.078 0.000 2.105 170 R HA -0.180 4.164 4.340 0.007 0.000 0.239 170 R C 0.930 177.261 176.300 0.052 0.000 1.135 170 R CA 1.071 57.216 56.100 0.074 0.000 0.967 170 R CB -0.146 30.188 30.300 0.055 0.000 0.861 170 R HN 0.330 nan 8.270 nan 0.000 0.442 171 D N 1.261 121.677 120.400 0.027 0.000 2.117 171 D HA -0.071 4.573 4.640 0.007 0.000 0.198 171 D C 2.160 178.446 176.300 -0.024 0.000 0.982 171 D CA 1.079 55.079 54.000 0.000 0.000 0.828 171 D CB -0.115 40.678 40.800 -0.011 0.000 0.967 171 D HN 0.256 nan 8.370 nan 0.000 0.464 172 L N 0.265 121.474 121.223 -0.022 0.000 2.093 172 L HA -0.089 4.255 4.340 0.007 0.000 0.208 172 L C 2.569 179.386 176.870 -0.089 0.000 1.085 172 L CA 0.877 55.654 54.840 -0.105 0.000 0.755 172 L CB -0.180 41.843 42.059 -0.062 0.000 0.904 172 L HN -0.073 nan 8.230 nan 0.000 0.435 173 R N 0.143 120.696 120.500 0.089 0.000 2.066 173 R HA -0.173 4.172 4.340 0.007 0.000 0.232 173 R C 2.352 178.709 176.300 0.096 0.000 1.131 173 R CA 1.328 57.534 56.100 0.177 0.000 0.955 173 R CB -0.202 30.215 30.300 0.195 0.000 0.851 173 R HN 0.213 nan 8.270 nan 0.000 0.432 174 K N 1.065 121.494 120.400 0.049 0.000 2.032 174 K HA -0.169 4.156 4.320 0.007 0.000 0.209 174 K C 2.071 178.672 176.600 0.002 0.000 1.048 174 K CA 1.318 57.623 56.287 0.029 0.000 0.927 174 K CB -0.208 32.300 32.500 0.014 0.000 0.712 174 K HN 0.149 nan 8.250 nan 0.000 0.441 175 L N 0.588 121.782 121.223 -0.049 0.000 1.990 175 L HA -0.233 4.111 4.340 0.007 0.000 0.213 175 L C 2.461 179.284 176.870 -0.078 0.000 1.072 175 L CA 1.844 56.630 54.840 -0.089 0.000 0.755 175 L CB -0.638 41.321 42.059 -0.167 0.000 0.889 175 L HN 0.393 nan 8.230 nan 0.000 0.432 176 A N -0.873 121.856 122.820 -0.151 0.000 1.908 176 A HA -0.193 4.131 4.320 0.007 0.000 0.218 176 A C 2.176 179.976 177.584 0.361 0.000 1.181 176 A CA 2.047 54.063 52.037 -0.035 0.000 0.627 176 A CB -0.882 17.968 19.000 -0.250 0.000 0.818 176 A HN 0.369 nan 8.150 nan 0.000 0.445 177 V N -0.217 119.826 119.914 0.216 0.000 2.307 177 V HA -0.305 3.819 4.120 0.007 0.000 0.245 177 V C 2.631 178.738 176.094 0.022 0.000 1.045 177 V CA 2.204 64.590 62.300 0.143 0.000 1.024 177 V CB -0.937 30.945 31.823 0.100 0.000 0.651 177 V HN 0.657 nan 8.190 nan 0.000 0.449 178 Q N -0.420 119.389 119.800 0.015 0.000 2.096 178 Q HA -0.189 4.156 4.340 0.007 0.000 0.204 178 Q C 2.334 178.308 176.000 -0.044 0.000 0.982 178 Q CA 1.968 57.756 55.803 -0.024 0.000 0.850 178 Q CB -0.403 28.324 28.738 -0.017 0.000 0.901 178 Q HN 0.541 nan 8.270 nan 0.000 0.422 179 V N 0.975 120.899 119.914 0.016 0.000 2.343 179 V HA -0.285 3.839 4.120 0.007 0.000 0.247 179 V C 2.283 178.279 176.094 -0.164 0.000 1.051 179 V CA 1.758 64.081 62.300 0.037 0.000 1.036 179 V CB -1.064 30.873 31.823 0.191 0.000 0.654 179 V HN 0.416 nan 8.190 nan 0.000 0.451 180 A N -0.188 122.416 122.820 -0.359 0.000 1.865 180 A HA -0.229 4.095 4.320 0.007 0.000 0.217 180 A C 2.198 179.245 177.584 -0.895 0.000 1.191 180 A CA 1.819 53.068 52.037 -1.314 0.000 0.623 180 A CB -0.519 17.807 19.000 -1.123 0.000 0.826 180 A HN 0.528 nan 8.150 nan 0.000 0.444 181 E N 0.130 120.075 120.200 -0.425 0.000 2.070 181 E HA -0.236 4.118 4.350 0.007 0.000 0.197 181 E C 1.894 178.373 176.600 -0.201 0.000 1.004 181 E CA 1.725 57.970 56.400 -0.258 0.000 0.805 181 E CB -0.514 29.101 29.700 -0.142 0.000 0.744 181 E HN 0.802 nan 8.360 nan 0.000 0.451 182 E N 0.318 120.421 120.200 -0.161 0.000 2.150 182 E HA -0.122 4.232 4.350 0.007 0.000 0.193 182 E C 1.024 177.588 176.600 -0.060 0.000 0.985 182 E CA 0.824 57.174 56.400 -0.083 0.000 0.814 182 E CB -0.137 29.536 29.700 -0.045 0.000 0.752 182 E HN 0.205 nan 8.360 nan 0.000 0.466 183 N N -0.698 117.942 118.700 -0.101 0.000 2.276 183 N HA 0.134 4.878 4.740 0.007 0.000 0.212 183 N C 0.134 175.715 175.510 0.118 0.000 1.127 183 N CA 0.486 53.568 53.050 0.053 0.000 0.834 183 N CB 1.474 40.099 38.487 0.230 0.000 1.014 183 N HN 0.170 nan 8.380 nan 0.000 0.491 184 G N 0.981 109.762 108.800 -0.033 0.000 2.176 184 G HA2 -0.279 3.685 3.960 0.007 0.000 0.252 184 G HA3 -0.279 3.685 3.960 0.007 0.000 0.252 184 G C 0.125 175.094 174.900 0.115 0.000 1.024 184 G CA 0.531 45.647 45.100 0.027 0.000 0.755 184 G HN 0.529 nan 8.290 nan 0.000 0.507 185 F N -2.418 117.484 119.950 -0.080 0.000 2.811 185 F HA 0.558 5.093 4.527 0.013 0.000 0.342 185 F C 1.335 177.055 175.800 -0.134 0.000 1.203 185 F CA -0.188 57.752 58.000 -0.098 0.000 1.173 185 F CB -0.136 38.811 39.000 -0.088 0.000 1.094 185 F HN 0.083 nan 8.300 nan 0.000 0.510 186 G N 1.366 109.984 108.800 -0.303 0.000 2.462 186 G HA2 -0.280 3.684 3.960 0.007 0.000 0.220 186 G HA3 -0.280 3.684 3.960 0.007 0.000 0.220 186 G C 1.274 176.081 174.900 -0.154 0.000 1.121 186 G CA 1.061 46.008 45.100 -0.255 0.000 0.758 186 G HN 0.406 nan 8.290 nan 0.000 0.559 187 N N 0.519 119.164 118.700 -0.092 0.000 2.453 187 N HA -0.012 4.733 4.740 0.007 0.000 0.183 187 N C 1.888 177.346 175.510 -0.087 0.000 1.041 187 N CA 0.528 53.528 53.050 -0.083 0.000 0.900 187 N CB -0.075 38.392 38.487 -0.034 0.000 0.961 187 N HN 0.358 nan 8.380 nan 0.000 0.443 188 L N 0.256 121.464 121.223 -0.026 0.000 2.567 188 L HA 0.176 4.520 4.340 0.007 0.000 0.225 188 L C 0.183 177.085 176.870 0.054 0.000 1.119 188 L CA 0.108 54.952 54.840 0.007 0.000 0.871 188 L CB 0.289 42.345 42.059 -0.004 0.000 1.036 188 L HN -0.166 nan 8.230 nan 0.000 0.459 189 V N 0.663 120.544 119.914 -0.056 0.000 2.370 189 V HA 0.331 4.455 4.120 0.007 0.000 0.279 189 V C -0.209 175.804 176.094 -0.136 0.000 1.029 189 V CA -0.533 61.801 62.300 0.057 0.000 0.870 189 V CB 1.107 32.941 31.823 0.019 0.000 0.984 189 V HN 0.175 nan 8.190 nan 0.000 0.451 190 H N 3.411 122.592 119.070 0.184 0.000 2.834 190 H HA 0.590 5.151 4.556 0.008 0.000 0.369 190 H C -1.066 174.360 175.328 0.164 0.000 1.174 190 H CA -0.869 55.262 56.048 0.139 0.000 1.165 190 H CB 2.570 32.396 29.762 0.107 0.000 1.820 190 H HN 0.550 nan 8.280 nan 0.000 0.558 191 Q N 0.319 120.269 119.800 0.250 0.000 2.345 191 Q HA 0.611 4.955 4.340 0.007 0.000 0.268 191 Q C -0.435 175.645 176.000 0.133 0.000 1.054 191 Q CA -1.043 54.864 55.803 0.174 0.000 0.835 191 Q CB 3.149 31.968 28.738 0.136 0.000 1.339 191 Q HN 0.871 nan 8.270 nan 0.000 0.447 192 G N -0.057 108.792 108.800 0.081 0.000 2.608 192 G HA2 0.451 4.415 3.960 0.007 0.000 0.291 192 G HA3 0.451 4.415 3.960 0.007 0.000 0.291 192 G C -1.555 173.362 174.900 0.028 0.000 1.425 192 G CA -0.528 44.609 45.100 0.061 0.000 0.787 192 G HN 0.348 nan 8.290 nan 0.000 0.484 193 V N 0.856 120.796 119.914 0.044 0.000 2.406 193 V HA 0.368 4.492 4.120 0.007 0.000 0.272 193 V C -0.641 175.517 176.094 0.107 0.000 1.043 193 V CA -0.520 61.817 62.300 0.060 0.000 0.915 193 V CB 0.890 32.750 31.823 0.062 0.000 0.988 193 V HN 0.640 nan 8.190 nan 0.000 0.466 194 Y N 5.105 125.401 120.300 -0.007 0.000 2.320 194 Y HA 0.617 5.170 4.550 0.006 0.000 0.334 194 Y C -0.217 175.737 175.900 0.089 0.000 1.055 194 Y CA -0.427 57.687 58.100 0.024 0.000 1.143 194 Y CB 1.697 40.147 38.460 -0.016 0.000 1.193 194 Y HN 0.450 nan 8.280 nan 0.000 0.477 195 V N 8.897 128.675 119.914 -0.227 0.000 2.459 195 V HA 0.396 4.520 4.120 0.007 0.000 0.295 195 V C -0.586 175.318 176.094 -0.316 0.000 1.029 195 V CA -0.940 61.294 62.300 -0.110 0.000 0.874 195 V CB 1.414 33.208 31.823 -0.049 0.000 0.985 195 V HN 0.956 nan 8.190 nan 0.000 0.438 196 M N 6.468 126.073 119.600 0.008 0.000 2.120 196 M HA 0.412 4.896 4.480 0.007 0.000 0.354 196 M C -0.330 176.009 176.300 0.064 0.000 1.287 196 M CA -0.197 55.156 55.300 0.087 0.000 1.103 196 M CB 0.472 33.258 32.600 0.311 0.000 1.623 196 M HN 0.834 nan 8.290 nan 0.000 0.471 197 N N 3.691 122.401 118.700 0.017 0.000 2.434 197 N HA 0.329 5.073 4.740 0.007 0.000 0.272 197 N C 0.927 176.483 175.510 0.077 0.000 1.040 197 N CA 0.101 53.168 53.050 0.029 0.000 0.956 197 N CB 1.562 40.043 38.487 -0.010 0.000 1.108 197 N HN 0.786 nan 8.380 nan 0.000 0.481 198 G N 2.382 111.233 108.800 0.084 0.000 2.475 198 G HA2 0.116 4.081 3.960 0.007 0.000 0.220 198 G HA3 0.116 4.081 3.960 0.007 0.000 0.220 198 G C 0.823 175.806 174.900 0.137 0.000 1.125 198 G CA 0.650 45.822 45.100 0.120 0.000 0.755 198 G HN 1.164 nan 8.290 nan 0.000 0.565 199 G N -0.279 108.543 108.800 0.036 0.000 2.750 199 G HA2 -0.075 3.889 3.960 0.007 0.000 0.228 199 G HA3 -0.075 3.889 3.960 0.007 0.000 0.228 199 G C -1.258 173.609 174.900 -0.054 0.000 1.367 199 G CA 0.085 45.140 45.100 -0.075 0.000 0.871 199 G HN 0.369 nan 8.290 nan 0.000 0.560 200 P HA 0.296 nan 4.420 nan 0.000 0.261 200 P C 0.588 177.621 177.300 -0.445 0.000 1.268 200 P CA -0.017 62.789 63.100 -0.490 0.000 0.833 200 P CB 0.070 31.447 31.700 -0.538 0.000 1.231 201 C N 0.804 119.949 119.300 -0.259 0.000 2.653 201 C HA 0.112 4.576 4.460 0.007 0.000 0.421 201 C C 1.063 175.915 174.990 -0.231 0.000 1.334 201 C CA -0.296 58.601 59.018 -0.203 0.000 1.885 201 C CB -1.552 26.138 27.740 -0.084 0.000 2.645 201 C HN 0.248 nan 8.230 nan 0.000 0.601 202 Y N 1.075 121.322 120.300 -0.088 0.000 2.607 202 Y HA 0.107 4.661 4.550 0.006 0.000 0.348 202 Y C 1.060 176.930 175.900 -0.050 0.000 1.261 202 Y CA 0.214 58.276 58.100 -0.064 0.000 1.480 202 Y CB 0.453 38.884 38.460 -0.048 0.000 1.358 202 Y HN 0.599 nan 8.280 nan 0.000 0.630 203 E N 0.495 120.785 120.200 0.150 0.000 2.338 203 E HA 0.126 4.480 4.350 0.007 0.000 0.272 203 E C 0.020 176.649 176.600 0.049 0.000 1.029 203 E CA -0.387 56.050 56.400 0.062 0.000 0.872 203 E CB 0.356 30.077 29.700 0.035 0.000 1.015 203 E HN 0.512 nan 8.360 nan 0.000 0.417 204 T N 0.215 114.785 114.554 0.027 0.000 2.795 204 T HA 0.074 4.428 4.350 0.007 0.000 0.314 204 T C -1.718 172.986 174.700 0.006 0.000 1.069 204 T CA -1.338 60.771 62.100 0.015 0.000 1.071 204 T CB 0.588 69.461 68.868 0.008 0.000 0.988 204 T HN 0.158 nan 8.240 nan 0.000 0.543 205 P HA 0.012 nan 4.420 nan 0.000 0.217 205 P C 1.620 178.917 177.300 -0.005 0.000 1.150 205 P CA 1.396 64.492 63.100 -0.007 0.000 0.832 205 P CB -0.318 31.376 31.700 -0.009 0.000 0.787 206 A N -0.025 122.794 122.820 -0.003 0.000 1.898 206 A HA -0.213 4.111 4.320 0.007 0.000 0.216 206 A C 2.133 179.716 177.584 -0.001 0.000 1.181 206 A CA 1.577 53.613 52.037 -0.002 0.000 0.620 206 A CB -1.165 17.834 19.000 -0.002 0.000 0.819 206 A HN 0.160 nan 8.150 nan 0.000 0.442 207 E N -0.712 119.488 120.200 0.000 0.000 2.051 207 E HA -0.193 4.161 4.350 0.007 0.000 0.192 207 E C 2.073 178.672 176.600 -0.003 0.000 0.991 207 E CA 1.442 57.843 56.400 -0.000 0.000 0.799 207 E CB -0.404 29.298 29.700 0.002 0.000 0.748 207 E HN 0.680 nan 8.360 nan 0.000 0.449 208 C N 0.489 119.787 119.300 -0.004 0.000 2.429 208 C HA -0.116 4.348 4.460 0.007 0.000 0.277 208 C C 2.850 177.835 174.990 -0.010 0.000 1.262 208 C CA 1.154 60.167 59.018 -0.009 0.000 1.733 208 C CB -1.000 26.733 27.740 -0.011 0.000 2.010 208 C HN 0.518 nan 8.230 nan 0.000 0.483 209 T N 1.106 115.656 114.554 -0.007 0.000 2.708 209 T HA -0.262 4.092 4.350 0.007 0.000 0.266 209 T C 1.815 176.513 174.700 -0.003 0.000 1.037 209 T CA 1.892 63.989 62.100 -0.006 0.000 1.146 209 T CB -0.393 68.472 68.868 -0.005 0.000 0.865 209 T HN 0.651 nan 8.240 nan 0.000 0.435 210 M N 0.696 120.295 119.600 -0.002 0.000 2.086 210 M HA -0.067 4.417 4.480 0.007 0.000 0.261 210 M C 2.026 178.327 176.300 0.002 0.000 1.067 210 M CA 1.714 57.014 55.300 0.001 0.000 1.116 210 M CB -0.365 32.236 32.600 0.002 0.000 1.348 210 M HN 0.203 nan 8.290 nan 0.000 0.407 211 L N 0.262 121.484 121.223 -0.002 0.000 2.046 211 L HA -0.221 4.123 4.340 0.007 0.000 0.208 211 L C 2.566 179.434 176.870 -0.003 0.000 1.077 211 L CA 0.774 55.611 54.840 -0.004 0.000 0.747 211 L CB -0.910 41.140 42.059 -0.016 0.000 0.896 211 L HN 0.412 nan 8.230 nan 0.000 0.432 212 L N 0.300 121.519 121.223 -0.006 0.000 2.017 212 L HA -0.191 4.153 4.340 0.007 0.000 0.208 212 L C 2.184 179.055 176.870 0.002 0.000 1.073 212 L CA 1.837 56.674 54.840 -0.005 0.000 0.745 212 L CB -0.777 41.277 42.059 -0.008 0.000 0.894 212 L HN 0.247 nan 8.230 nan 0.000 0.432 213 N N -0.734 117.967 118.700 0.003 0.000 2.453 213 N HA -0.116 4.628 4.740 0.007 0.000 0.183 213 N C 1.662 177.178 175.510 0.011 0.000 1.041 213 N CA 1.179 54.233 53.050 0.006 0.000 0.900 213 N CB -0.287 38.203 38.487 0.005 0.000 0.961 213 N HN 0.461 nan 8.380 nan 0.000 0.443 214 M N -0.608 119.000 119.600 0.012 0.000 2.686 214 M HA 0.063 4.547 4.480 0.007 0.000 0.246 214 M C 0.749 177.063 176.300 0.024 0.000 1.096 214 M CA 0.415 55.726 55.300 0.019 0.000 1.076 214 M CB 0.140 32.753 32.600 0.022 0.000 1.504 214 M HN 0.236 nan 8.290 nan 0.000 0.524 215 G N 0.214 109.026 108.800 0.019 0.000 2.132 215 G HA2 -0.206 3.758 3.960 0.007 0.000 0.228 215 G HA3 -0.206 3.758 3.960 0.007 0.000 0.228 215 G C -0.164 174.750 174.900 0.025 0.000 1.000 215 G CA -0.418 44.695 45.100 0.023 0.000 0.693 215 G HN 0.474 nan 8.290 nan 0.000 0.515 216 C N 0.688 119.998 119.300 0.017 0.000 2.401 216 C HA 0.582 5.046 4.460 0.007 0.000 0.365 216 C C 1.355 176.345 174.990 -0.000 0.000 1.250 216 C CA -0.320 58.704 59.018 0.011 0.000 2.131 216 C CB 1.170 28.906 27.740 -0.006 0.000 2.445 216 C HN 0.483 nan 8.230 nan 0.000 0.550 217 D N 0.418 120.821 120.400 0.004 0.000 2.323 217 D HA 0.077 4.721 4.640 0.007 0.000 0.218 217 D C 0.458 176.747 176.300 -0.018 0.000 0.973 217 D CA 1.141 55.139 54.000 -0.004 0.000 0.890 217 D CB 0.505 41.313 40.800 0.013 0.000 1.011 217 D HN 0.537 nan 8.370 nan 0.000 0.499 218 V N -1.322 118.581 119.914 -0.018 0.000 3.007 218 V HA 0.707 4.831 4.120 0.007 0.000 0.311 218 V C -0.630 175.349 176.094 -0.192 0.000 1.120 218 V CA -1.026 61.249 62.300 -0.043 0.000 0.980 218 V CB 2.618 34.475 31.823 0.057 0.000 1.033 218 V HN -0.168 nan 8.190 nan 0.000 0.429 219 V N 1.995 121.780 119.914 -0.215 0.000 2.656 219 V HA 1.036 5.160 4.120 0.007 0.000 0.307 219 V C 0.191 176.103 176.094 -0.304 0.000 1.051 219 V CA 0.819 62.910 62.300 -0.348 0.000 0.893 219 V CB 1.381 33.109 31.823 -0.159 0.000 0.999 219 V HN 1.708 nan 8.190 nan 0.000 0.426 220 G N 4.551 113.067 108.800 -0.472 0.000 2.721 220 G HA2 0.519 4.483 3.960 0.007 0.000 0.296 220 G HA3 0.519 4.483 3.960 0.007 0.000 0.296 220 G C -0.600 174.360 174.900 0.100 0.000 1.383 220 G CA -0.603 44.484 45.100 -0.022 0.000 0.788 220 G HN 0.700 nan 8.290 nan 0.000 0.500 221 M N 0.933 120.668 119.600 0.225 0.000 2.496 221 M HA 0.301 4.785 4.480 0.007 0.000 0.330 221 M C 0.495 177.002 176.300 0.346 0.000 1.133 221 M CA -0.274 55.180 55.300 0.256 0.000 0.964 221 M CB 0.751 33.487 32.600 0.226 0.000 1.401 221 M HN 0.524 nan 8.290 nan 0.000 0.520 222 S N -2.168 113.763 115.700 0.384 0.000 2.840 222 S HA 0.727 5.201 4.470 0.007 0.000 0.307 222 S C 0.519 175.208 174.600 0.149 0.000 1.180 222 S CA 0.235 58.629 58.200 0.322 0.000 0.846 222 S CB 2.113 65.550 63.200 0.396 0.000 1.233 222 S HN 0.254 nan 8.310 nan 0.000 0.548 223 T N 0.626 115.203 114.554 0.039 0.000 13.029 223 T HA -0.219 4.135 4.350 0.007 0.000 0.417 223 T C 1.268 175.865 174.700 -0.171 0.000 1.457 223 T CA 1.421 63.457 62.100 -0.106 0.000 2.388 223 T CB -1.876 66.825 68.868 -0.280 0.000 2.799 223 T HN 0.681 nan 8.240 nan 0.000 0.661 224 I N 2.464 122.893 120.570 -0.236 0.000 2.151 224 I HA -0.100 4.074 4.170 0.007 0.000 0.243 224 I C -0.467 175.327 176.117 -0.538 0.000 1.080 224 I CA 1.956 62.955 61.300 -0.502 0.000 1.339 224 I CB -2.731 34.771 38.000 -0.830 0.000 1.039 224 I HN 0.370 nan 8.210 nan 0.000 0.409 225 P HA -0.140 nan 4.420 nan 0.000 0.215 225 P C 1.576 178.781 177.300 -0.158 0.000 1.153 225 P CA 1.436 64.412 63.100 -0.207 0.000 0.853 225 P CB 0.011 31.695 31.700 -0.026 0.000 0.788 226 E N -0.682 119.439 120.200 -0.131 0.000 2.077 226 E HA -0.115 4.239 4.350 0.007 0.000 0.193 226 E C 2.021 178.553 176.600 -0.112 0.000 0.989 226 E CA 0.959 57.294 56.400 -0.109 0.000 0.800 226 E CB -1.094 28.558 29.700 -0.079 0.000 0.746 226 E HN -0.011 nan 8.360 nan 0.000 0.452 227 V N 0.488 120.320 119.914 -0.136 0.000 2.332 227 V HA -0.256 3.868 4.120 0.007 0.000 0.248 227 V C 2.225 178.244 176.094 -0.126 0.000 1.055 227 V CA 1.429 63.646 62.300 -0.138 0.000 1.038 227 V CB -0.436 31.302 31.823 -0.141 0.000 0.651 227 V HN 0.155 nan 8.190 nan 0.000 0.450 228 V N -0.135 119.690 119.914 -0.148 0.000 2.295 228 V HA -0.242 3.882 4.120 0.007 0.000 0.246 228 V C 2.320 178.401 176.094 -0.022 0.000 1.049 228 V CA 1.835 64.091 62.300 -0.073 0.000 1.024 228 V CB -0.514 31.251 31.823 -0.098 0.000 0.648 228 V HN 0.384 nan 8.190 nan 0.000 0.447 229 I N 0.558 121.093 120.570 -0.059 0.000 2.226 229 I HA -0.225 3.949 4.170 0.007 0.000 0.245 229 I C 2.718 178.838 176.117 0.004 0.000 1.100 229 I CA 1.949 63.225 61.300 -0.039 0.000 1.374 229 I CB -1.770 36.164 38.000 -0.110 0.000 1.057 229 I HN 0.310 nan 8.210 nan 0.000 0.413 230 A N 1.055 123.855 122.820 -0.034 0.000 1.865 230 A HA -0.217 4.107 4.320 0.007 0.000 0.217 230 A C 2.395 179.974 177.584 -0.008 0.000 1.191 230 A CA 1.504 53.524 52.037 -0.027 0.000 0.623 230 A CB -0.484 18.487 19.000 -0.049 0.000 0.826 230 A HN 0.230 nan 8.150 nan 0.000 0.444 231 R N -0.706 119.782 120.500 -0.019 0.000 2.091 231 R HA -0.148 4.197 4.340 0.007 0.000 0.238 231 R C 2.160 178.483 176.300 0.039 0.000 1.136 231 R CA 1.624 57.717 56.100 -0.012 0.000 0.959 231 R CB -1.415 28.864 30.300 -0.034 0.000 0.856 231 R HN 0.871 nan 8.270 nan 0.000 0.437 232 H N 0.484 119.544 119.070 -0.016 0.000 2.387 232 H HA -0.124 4.435 4.556 0.007 0.000 0.299 232 H C 1.196 176.543 175.328 0.032 0.000 1.099 232 H CA 1.908 57.961 56.048 0.008 0.000 1.315 232 H CB 0.213 29.975 29.762 -0.000 0.000 1.380 232 H HN 0.352 nan 8.280 nan 0.000 0.513 233 C N -0.525 118.771 119.300 -0.005 0.000 2.614 233 C HA 0.577 5.041 4.460 0.007 0.000 0.299 233 C C 1.623 176.611 174.990 -0.004 0.000 1.293 233 C CA 0.196 59.210 59.018 -0.006 0.000 1.713 233 C CB -0.714 27.110 27.740 0.140 0.000 1.890 233 C HN 0.733 nan 8.230 nan 0.000 0.602 234 G N 1.412 110.198 108.800 -0.023 0.000 2.143 234 G HA2 -0.234 3.730 3.960 0.007 0.000 0.248 234 G HA3 -0.234 3.730 3.960 0.007 0.000 0.248 234 G C -0.144 174.751 174.900 -0.009 0.000 0.991 234 G CA 0.296 45.385 45.100 -0.019 0.000 0.689 234 G HN 0.734 nan 8.290 nan 0.000 0.522 235 I N 1.058 121.626 120.570 -0.005 0.000 2.441 235 I HA 0.160 4.334 4.170 0.007 0.000 0.287 235 I C 1.074 177.180 176.117 -0.019 0.000 1.049 235 I CA -0.257 61.039 61.300 -0.005 0.000 1.381 235 I CB 0.828 38.828 38.000 -0.002 0.000 1.409 235 I HN 0.187 nan 8.210 nan 0.000 0.523 236 Q N 4.496 124.287 119.800 -0.015 0.000 2.340 236 Q HA 0.388 4.732 4.340 0.007 0.000 0.249 236 Q C -0.920 175.073 176.000 -0.012 0.000 0.957 236 Q CA -0.339 55.453 55.803 -0.019 0.000 0.882 236 Q CB 2.000 30.731 28.738 -0.012 0.000 1.235 236 Q HN 0.413 nan 8.270 nan 0.000 0.439 237 V N 3.274 123.177 119.914 -0.018 0.000 2.540 237 V HA 0.457 4.582 4.120 0.007 0.000 0.302 237 V C -1.034 175.132 176.094 0.121 0.000 1.035 237 V CA -0.702 61.598 62.300 0.000 0.000 0.873 237 V CB 1.297 33.047 31.823 -0.123 0.000 0.992 237 V HN 0.639 nan 8.190 nan 0.000 0.428 238 F N 4.196 124.125 119.950 -0.034 0.000 2.518 238 F HA 0.853 5.382 4.527 0.004 0.000 0.323 238 F C -0.106 175.688 175.800 -0.010 0.000 1.129 238 F CA -0.350 57.623 58.000 -0.045 0.000 0.920 238 F CB 1.459 40.333 39.000 -0.210 0.000 1.160 238 F HN 0.602 nan 8.300 nan 0.000 0.440 239 A N 5.304 127.670 122.820 -0.757 0.000 2.422 239 A HA 0.817 5.141 4.320 0.007 0.000 0.302 239 A C -2.031 175.128 177.584 -0.709 0.000 1.041 239 A CA -0.670 51.038 52.037 -0.548 0.000 0.708 239 A CB 1.691 20.615 19.000 -0.127 0.000 1.257 239 A HN 0.654 nan 8.150 nan 0.000 0.414 240 V N 1.036 120.700 119.914 -0.417 0.000 2.709 240 V HA 0.592 4.717 4.120 0.007 0.000 0.308 240 V C 0.113 176.229 176.094 0.036 0.000 1.062 240 V CA -0.621 61.587 62.300 -0.154 0.000 0.901 240 V CB 2.113 33.940 31.823 0.006 0.000 1.003 240 V HN 0.865 nan 8.190 nan 0.000 0.425 241 S N 3.910 119.693 115.700 0.137 0.000 2.489 241 S HA 0.603 5.078 4.470 0.007 0.000 0.291 241 S C -0.464 174.323 174.600 0.312 0.000 1.151 241 S CA -0.430 57.895 58.200 0.209 0.000 1.082 241 S CB 1.174 64.524 63.200 0.250 0.000 1.019 241 S HN 0.617 nan 8.310 nan 0.000 0.492 242 L N 4.281 125.678 121.223 0.291 0.000 2.276 242 L HA 0.417 4.761 4.340 0.007 0.000 0.286 242 L C -0.733 176.232 176.870 0.159 0.000 1.061 242 L CA -0.629 54.387 54.840 0.294 0.000 0.807 242 L CB 0.994 43.215 42.059 0.270 0.000 1.177 242 L HN 0.377 nan 8.230 nan 0.000 0.429 243 V N 4.426 124.394 119.914 0.090 0.000 2.381 243 V HA 0.011 4.135 4.120 0.007 0.000 0.257 243 V C 1.354 177.452 176.094 0.007 0.000 1.057 243 V CA 0.351 62.672 62.300 0.036 0.000 1.013 243 V CB 0.472 32.286 31.823 -0.014 0.000 1.069 243 V HN 0.963 nan 8.190 nan 0.000 0.484 244 T N 0.946 115.515 114.554 0.025 0.000 3.060 244 T HA 0.161 4.515 4.350 0.007 0.000 0.249 244 T C 0.432 175.115 174.700 -0.028 0.000 1.079 244 T CA 0.218 62.319 62.100 0.003 0.000 1.013 244 T CB -0.318 68.565 68.868 0.026 0.000 0.975 244 T HN 0.776 nan 8.240 nan 0.000 0.518 245 N N -0.254 118.427 118.700 -0.032 0.000 2.745 245 N HA 0.423 5.167 4.740 0.007 0.000 0.256 245 N C -1.681 173.795 175.510 -0.057 0.000 1.268 245 N CA -1.112 51.900 53.050 -0.065 0.000 0.887 245 N CB 0.820 39.240 38.487 -0.112 0.000 1.575 245 N HN -0.139 nan 8.380 nan 0.000 0.496 246 I N 1.427 121.958 120.570 -0.065 0.000 2.342 246 I HA 0.260 4.434 4.170 0.007 0.000 0.291 246 I C 0.258 176.338 176.117 -0.062 0.000 1.010 246 I CA -0.408 60.857 61.300 -0.057 0.000 1.308 246 I CB 0.861 38.829 38.000 -0.053 0.000 1.400 246 I HN 0.624 nan 8.210 nan 0.000 0.488 247 S N 5.320 120.989 115.700 -0.050 0.000 2.533 247 S HA 0.204 4.678 4.470 0.007 0.000 0.282 247 S C 0.275 174.849 174.600 -0.045 0.000 1.304 247 S CA -0.576 57.596 58.200 -0.047 0.000 1.063 247 S CB 0.807 63.988 63.200 -0.032 0.000 0.881 247 S HN 0.346 nan 8.310 nan 0.000 0.493 248 V N 5.524 125.409 119.914 -0.048 0.000 2.455 248 V HA 0.124 4.248 4.120 0.007 0.000 0.273 248 V C 0.974 177.052 176.094 -0.027 0.000 1.045 248 V CA 0.066 62.343 62.300 -0.039 0.000 0.976 248 V CB 0.459 32.255 31.823 -0.044 0.000 0.993 248 V HN 0.842 nan 8.190 nan 0.000 0.475 249 L N 1.995 123.204 121.223 -0.023 0.000 2.590 249 L HA 0.349 4.693 4.340 0.007 0.000 0.227 249 L C 0.490 177.352 176.870 -0.014 0.000 1.099 249 L CA 0.260 55.090 54.840 -0.017 0.000 0.872 249 L CB 0.280 42.329 42.059 -0.016 0.000 1.088 249 L HN 0.595 nan 8.230 nan 0.000 0.479 250 D N 0.303 120.694 120.400 -0.016 0.000 2.303 250 D HA 0.202 4.846 4.640 0.007 0.000 0.236 250 D C 1.048 177.340 176.300 -0.014 0.000 1.068 250 D CA -0.283 53.709 54.000 -0.014 0.000 0.830 250 D CB 2.390 43.181 40.800 -0.014 0.000 1.109 250 D HN -0.099 nan 8.370 nan 0.000 0.496 251 V N 1.878 121.785 119.914 -0.011 0.000 2.515 251 V HA -0.039 4.085 4.120 0.007 0.000 0.250 251 V C 0.776 176.863 176.094 -0.011 0.000 1.058 251 V CA 0.913 63.207 62.300 -0.010 0.000 1.064 251 V CB -0.624 31.195 31.823 -0.007 0.000 0.675 251 V HN 0.457 nan 8.190 nan 0.000 0.461 252 E N 2.112 122.306 120.200 -0.011 0.000 1.865 252 E HA 0.545 4.899 4.350 0.007 0.000 0.269 252 E C -0.105 176.487 176.600 -0.013 0.000 1.177 252 E CA 0.378 56.772 56.400 -0.011 0.000 0.932 252 E CB 0.731 30.426 29.700 -0.009 0.000 1.066 252 E HN 0.496 nan 8.360 nan 0.000 0.405 253 S N 2.488 118.179 115.700 -0.015 0.000 2.551 253 S HA 0.022 4.496 4.470 0.007 0.000 0.325 253 S C -0.018 174.570 174.600 -0.020 0.000 0.963 253 S CA -0.687 57.502 58.200 -0.018 0.000 0.876 253 S CB 0.347 63.535 63.200 -0.021 0.000 1.132 253 S HN 0.337 nan 8.310 nan 0.000 0.458 254 D N 3.495 123.884 120.400 -0.020 0.000 2.310 254 D HA -0.031 4.613 4.640 0.007 0.000 0.212 254 D C 1.259 177.543 176.300 -0.027 0.000 0.965 254 D CA 0.418 54.406 54.000 -0.020 0.000 0.879 254 D CB -0.398 40.391 40.800 -0.018 0.000 0.921 254 D HN 0.644 nan 8.370 nan 0.000 0.510 255 L N 0.062 121.267 121.223 -0.031 0.000 2.417 255 L HA 0.360 4.704 4.340 0.007 0.000 0.268 255 L C -0.163 176.676 176.870 -0.051 0.000 1.158 255 L CA -0.536 54.280 54.840 -0.040 0.000 0.819 255 L CB 0.646 42.682 42.059 -0.039 0.000 1.112 255 L HN 0.038 nan 8.230 nan 0.000 0.458 256 K N 2.851 123.210 120.400 -0.069 0.000 2.578 256 K HA 0.665 4.989 4.320 0.007 0.000 0.287 256 K C -2.979 173.531 176.600 -0.150 0.000 1.010 256 K CA -1.670 54.561 56.287 -0.093 0.000 0.889 256 K CB 0.777 33.233 32.500 -0.072 0.000 1.514 256 K HN 0.362 nan 8.250 nan 0.000 0.424 257 P HA 0.214 nan 4.420 nan 0.000 0.276 257 P C -1.542 175.544 177.300 -0.357 0.000 1.235 257 P CA -0.240 62.595 63.100 -0.442 0.000 0.772 257 P CB 0.439 31.591 31.700 -0.913 0.000 0.871 258 N N 0.580 119.127 118.700 -0.254 0.000 2.448 258 N HA 0.121 4.865 4.740 0.007 0.000 0.279 258 N C 0.835 176.324 175.510 -0.035 0.000 1.025 258 N CA -0.509 52.480 53.050 -0.102 0.000 0.898 258 N CB 0.650 39.100 38.487 -0.062 0.000 1.303 258 N HN 0.375 nan 8.380 nan 0.000 0.495 259 H N 2.536 121.613 119.070 0.012 0.000 2.456 259 H HA -0.018 4.542 4.556 0.007 0.000 0.296 259 H C 0.940 176.297 175.328 0.049 0.000 1.079 259 H CA 1.802 57.915 56.048 0.109 0.000 1.322 259 H CB 0.550 30.419 29.762 0.178 0.000 1.388 259 H HN 0.594 nan 8.280 nan 0.000 0.538 260 E N 0.638 120.826 120.200 -0.019 0.000 2.107 260 E HA -0.121 4.233 4.350 0.007 0.000 0.191 260 E C 2.052 178.591 176.600 -0.102 0.000 0.982 260 E CA 0.977 57.333 56.400 -0.074 0.000 0.809 260 E CB -0.059 29.638 29.700 -0.005 0.000 0.756 260 E HN 0.731 nan 8.360 nan 0.000 0.459 261 E N 0.534 120.686 120.200 -0.081 0.000 2.106 261 E HA -0.090 4.264 4.350 0.007 0.000 0.192 261 E C 2.263 178.806 176.600 -0.094 0.000 0.984 261 E CA 0.764 57.117 56.400 -0.079 0.000 0.806 261 E CB 0.000 29.657 29.700 -0.072 0.000 0.750 261 E HN 0.021 nan 8.360 nan 0.000 0.458 262 V N 1.930 121.775 119.914 -0.115 0.000 2.255 262 V HA -0.289 3.835 4.120 0.007 0.000 0.247 262 V C 2.416 178.433 176.094 -0.129 0.000 1.051 262 V CA 1.686 63.926 62.300 -0.100 0.000 1.018 262 V CB -0.515 31.280 31.823 -0.048 0.000 0.641 262 V HN 0.233 nan 8.190 nan 0.000 0.445 263 L N -0.089 120.989 121.223 -0.242 0.000 2.012 263 L HA -0.195 4.149 4.340 0.007 0.000 0.210 263 L C 2.722 179.537 176.870 -0.091 0.000 1.073 263 L CA 1.768 56.498 54.840 -0.183 0.000 0.748 263 L CB -0.869 41.053 42.059 -0.228 0.000 0.891 263 L HN 0.367 nan 8.230 nan 0.000 0.431 264 A N -0.484 122.286 122.820 -0.084 0.000 1.877 264 A HA -0.211 4.113 4.320 0.007 0.000 0.216 264 A C 2.382 179.942 177.584 -0.041 0.000 1.186 264 A CA 2.413 54.419 52.037 -0.052 0.000 0.620 264 A CB -1.030 17.941 19.000 -0.049 0.000 0.822 264 A HN 0.401 nan 8.150 nan 0.000 0.443 265 T N -0.152 114.375 114.554 -0.046 0.000 2.720 265 T HA -0.059 4.295 4.350 0.007 0.000 0.268 265 T C 1.970 176.660 174.700 -0.018 0.000 1.037 265 T CA 1.518 63.596 62.100 -0.037 0.000 1.144 265 T CB -0.745 68.098 68.868 -0.042 0.000 0.864 265 T HN 0.609 nan 8.240 nan 0.000 0.444 266 G N 1.354 110.149 108.800 -0.008 0.000 2.514 266 G HA2 -0.143 3.821 3.960 0.007 0.000 0.217 266 G HA3 -0.143 3.821 3.960 0.007 0.000 0.217 266 G C 1.861 176.775 174.900 0.023 0.000 1.198 266 G CA 1.051 46.166 45.100 0.024 0.000 0.780 266 G HN 0.592 nan 8.290 nan 0.000 0.565 267 A N 0.340 123.159 122.820 -0.000 0.000 1.933 267 A HA -0.130 4.194 4.320 0.007 0.000 0.218 267 A C 2.314 179.900 177.584 0.003 0.000 1.175 267 A CA 2.114 54.151 52.037 -0.001 0.000 0.628 267 A CB -0.564 18.429 19.000 -0.012 0.000 0.814 267 A HN 0.530 nan 8.150 nan 0.000 0.444 268 Q N -1.332 118.465 119.800 -0.005 0.000 2.297 268 Q HA -0.161 4.183 4.340 0.007 0.000 0.208 268 Q C 1.567 177.567 176.000 0.001 0.000 0.981 268 Q CA 1.238 57.034 55.803 -0.010 0.000 0.876 268 Q CB 0.044 28.767 28.738 -0.025 0.000 0.921 268 Q HN 0.405 nan 8.270 nan 0.000 0.446 269 R N -1.203 119.315 120.500 0.030 0.000 2.404 269 R HA 0.263 4.607 4.340 0.007 0.000 0.237 269 R C 1.632 178.013 176.300 0.135 0.000 0.907 269 R CA 0.701 56.855 56.100 0.090 0.000 1.063 269 R CB 0.117 30.485 30.300 0.114 0.000 1.134 269 R HN 0.291 nan 8.270 nan 0.000 0.529 270 A N 1.144 124.004 122.820 0.066 0.000 1.908 270 A HA -0.203 4.122 4.320 0.007 0.000 0.218 270 A C 2.042 179.636 177.584 0.016 0.000 1.181 270 A CA 1.602 53.658 52.037 0.031 0.000 0.627 270 A CB -0.262 18.740 19.000 0.004 0.000 0.818 270 A HN 0.315 nan 8.150 nan 0.000 0.445 271 E N -0.981 119.228 120.200 0.015 0.000 2.047 271 E HA -0.172 4.183 4.350 0.007 0.000 0.191 271 E C 1.932 178.533 176.600 0.002 0.000 0.987 271 E CA 1.126 57.529 56.400 0.004 0.000 0.799 271 E CB -0.179 29.520 29.700 -0.003 0.000 0.752 271 E HN 0.438 nan 8.360 nan 0.000 0.449 272 L N 0.798 122.017 121.223 -0.006 0.000 2.012 272 L HA -0.185 4.159 4.340 0.007 0.000 0.210 272 L C 2.375 179.231 176.870 -0.023 0.000 1.073 272 L CA 2.002 56.791 54.840 -0.086 0.000 0.748 272 L CB -0.556 41.451 42.059 -0.086 0.000 0.891 272 L HN 0.261 nan 8.230 nan 0.000 0.431 273 M N -1.404 118.241 119.600 0.075 0.000 2.175 273 M HA -0.226 4.258 4.480 0.007 0.000 0.264 273 M C 2.278 178.605 176.300 0.046 0.000 1.063 273 M CA 1.837 57.161 55.300 0.041 0.000 1.119 273 M CB -0.256 32.326 32.600 -0.030 0.000 1.377 273 M HN 0.487 nan 8.290 nan 0.000 0.415 274 Q N -0.545 119.254 119.800 -0.003 0.000 2.020 274 Q HA -0.215 4.129 4.340 0.007 0.000 0.202 274 Q C 2.105 178.185 176.000 0.132 0.000 0.982 274 Q CA 2.311 58.121 55.803 0.012 0.000 0.838 274 Q CB -0.355 28.381 28.738 -0.002 0.000 0.899 274 Q HN 0.618 nan 8.270 nan 0.000 0.423 275 S N -0.279 115.495 115.700 0.123 0.000 2.365 275 S HA -0.202 4.272 4.470 0.007 0.000 0.225 275 S C 1.486 176.273 174.600 0.311 0.000 1.039 275 S CA 1.517 59.815 58.200 0.162 0.000 1.033 275 S CB -0.679 62.581 63.200 0.100 0.000 0.887 275 S HN 0.677 nan 8.310 nan 0.000 0.447 276 W N 1.247 122.632 121.300 0.141 0.000 2.333 276 W HA -0.091 4.569 4.660 0.001 0.000 0.316 276 W C 1.749 178.418 176.519 0.251 0.000 1.215 276 W CA 1.201 58.712 57.345 0.277 0.000 1.278 276 W CB -1.308 28.318 29.460 0.278 0.000 1.154 276 W HN 0.376 nan 8.180 nan 0.000 0.486 277 F N 1.006 120.988 119.950 0.053 0.000 2.102 277 F HA -0.188 4.346 4.527 0.010 0.000 0.298 277 F C 2.437 178.203 175.800 -0.057 0.000 1.105 277 F CA 2.244 60.175 58.000 -0.115 0.000 1.239 277 F CB -1.203 37.757 39.000 -0.067 0.000 0.991 277 F HN -0.033 nan 8.300 nan 0.000 0.474 278 E N -0.071 120.253 120.200 0.206 0.000 2.085 278 E HA -0.243 4.111 4.350 0.007 0.000 0.194 278 E C 2.065 178.711 176.600 0.076 0.000 0.994 278 E CA 1.510 57.979 56.400 0.114 0.000 0.801 278 E CB -0.218 29.548 29.700 0.109 0.000 0.743 278 E HN 0.410 nan 8.360 nan 0.000 0.453 279 K N 0.241 120.714 120.400 0.121 0.000 2.228 279 K HA -0.025 4.299 4.320 0.007 0.000 0.202 279 K C 2.092 178.707 176.600 0.025 0.000 1.051 279 K CA 0.608 56.957 56.287 0.103 0.000 0.960 279 K CB 0.062 32.676 32.500 0.190 0.000 0.743 279 K HN 0.118 nan 8.250 nan 0.000 0.458 280 I N 1.023 121.558 120.570 -0.058 0.000 2.163 280 I HA -0.278 3.896 4.170 0.007 0.000 0.240 280 I C 2.195 178.196 176.117 -0.194 0.000 1.081 280 I CA 1.296 62.459 61.300 -0.228 0.000 1.353 280 I CB -0.222 37.437 38.000 -0.568 0.000 1.054 280 I HN 0.086 nan 8.210 nan 0.000 0.407 281 I N 0.545 121.022 120.570 -0.156 0.000 2.208 281 I HA -0.323 3.851 4.170 0.007 0.000 0.245 281 I C 2.596 178.675 176.117 -0.064 0.000 1.097 281 I CA 1.480 62.715 61.300 -0.107 0.000 1.363 281 I CB -0.391 37.578 38.000 -0.052 0.000 1.051 281 I HN 0.302 nan 8.210 nan 0.000 0.413 282 E N 1.164 121.343 120.200 -0.036 0.000 2.118 282 E HA -0.243 4.112 4.350 0.007 0.000 0.195 282 E C 1.648 178.231 176.600 -0.028 0.000 0.992 282 E CA 1.245 57.635 56.400 -0.017 0.000 0.804 282 E CB 0.140 29.844 29.700 0.006 0.000 0.741 282 E HN 0.439 nan 8.360 nan 0.000 0.458 283 K N 0.033 120.405 120.400 -0.046 0.000 2.374 283 K HA 0.165 4.489 4.320 0.007 0.000 0.196 283 K C 0.167 176.728 176.600 -0.066 0.000 1.023 283 K CA -0.254 56.004 56.287 -0.048 0.000 1.103 283 K CB 0.379 32.851 32.500 -0.046 0.000 0.848 283 K HN 0.126 nan 8.250 nan 0.000 0.528 284 L N 3.065 124.240 121.223 -0.080 0.000 2.453 284 L HA 0.080 4.424 4.340 0.007 0.000 0.272 284 L C -2.086 174.751 176.870 -0.055 0.000 1.182 284 L CA -1.841 52.948 54.840 -0.085 0.000 0.858 284 L CB -0.108 41.894 42.059 -0.095 0.000 1.120 284 L HN -0.141 nan 8.230 nan 0.000 0.474 285 P HA 0.115 nan 4.420 nan 0.000 0.268 285 P C -0.943 176.341 177.300 -0.027 0.000 1.205 285 P CA -0.045 63.035 63.100 -0.033 0.000 0.771 285 P CB 0.586 32.267 31.700 -0.031 0.000 0.858 286 K N 1.506 121.894 120.400 -0.019 0.000 2.380 286 K HA 0.597 4.921 4.320 0.007 0.000 0.243 286 K C -0.750 175.844 176.600 -0.010 0.000 1.071 286 K CA -0.816 55.463 56.287 -0.014 0.000 0.942 286 K CB 0.768 33.262 32.500 -0.010 0.000 1.324 286 K HN 0.314 nan 8.250 nan 0.000 0.517 287 D N 0.000 120.396 120.400 -0.006 0.000 6.856 287 D HA 0.000 4.644 4.640 0.007 0.000 0.175 287 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 287 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683