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 2f6r_1_A DATA FIRST_RESID 16 DATA SEQUENCE ALYQIQLLKD XXXXXXXXXX XXXXXXXQRI LGNLLQPPNE RPELPSGLYV DATA SEQUENCE LGLTGISGSG KSSVAQRLKN LGAYIIDSDH LGHRAYAPGG PAYQPVVEAF DATA SEQUENCE GTDILHKDGT INRKVLGSRV FGNKKQMKIL TDIVWPVIAK LAREEMDVAV DATA SEQUENCE AKGKTLCVID AAMLLEAGWQ SMVHEVWTVV IPETEAVRRI VERDGLSEAA DATA SEQUENCE AQSRLQSQMS GQQLVEQSNV VLSTLWESHV TQSQVEKAWN LLQKRLP 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 16 A HA 0.000 nan 4.320 nan 0.000 0.244 16 A C 0.000 177.688 177.584 0.173 0.000 1.274 16 A CA 0.000 52.088 52.037 0.084 0.000 0.836 16 A CB 0.000 19.028 19.000 0.047 0.000 0.831 17 L N 3.341 124.654 121.223 0.151 0.000 2.307 17 L HA 0.854 5.196 4.340 0.003 0.000 0.284 17 L C -0.273 176.738 176.870 0.236 0.000 1.023 17 L CA -0.757 54.169 54.840 0.144 0.000 0.810 17 L CB 1.425 43.512 42.059 0.046 0.000 1.231 17 L HN 0.905 nan 8.230 nan 0.000 0.423 18 Y N 0.642 120.921 120.300 -0.034 0.000 2.764 18 Y HA 0.610 5.161 4.550 0.002 0.000 0.331 18 Y C -1.454 174.410 175.900 -0.061 0.000 1.280 18 Y CA -1.396 56.678 58.100 -0.044 0.000 1.065 18 Y CB 1.202 39.640 38.460 -0.038 0.000 1.319 18 Y HN 0.443 nan 8.280 nan 0.000 0.453 19 Q N 1.936 121.700 119.800 -0.060 0.000 2.377 19 Q HA 0.753 5.095 4.340 0.003 0.000 0.271 19 Q C -1.032 174.906 176.000 -0.103 0.000 1.077 19 Q CA -1.128 54.566 55.803 -0.181 0.000 0.820 19 Q CB 3.399 32.033 28.738 -0.173 0.000 1.347 19 Q HN 0.790 nan 8.270 nan 0.000 0.444 20 I N -1.768 118.700 120.570 -0.170 0.000 2.846 20 I HA 0.573 4.745 4.170 0.003 0.000 0.307 20 I C -1.159 174.839 176.117 -0.199 0.000 1.053 20 I CA -1.198 60.033 61.300 -0.115 0.000 1.050 20 I CB 2.060 40.031 38.000 -0.049 0.000 1.239 20 I HN 0.381 nan 8.210 nan 0.000 0.439 21 Q N 3.727 123.418 119.800 -0.182 0.000 2.312 21 Q HA 0.802 5.144 4.340 0.003 0.000 0.263 21 Q C -1.424 174.559 176.000 -0.028 0.000 0.995 21 Q CA -0.273 55.398 55.803 -0.219 0.000 0.853 21 Q CB 2.442 30.989 28.738 -0.317 0.000 1.300 21 Q HN 0.598 nan 8.270 nan 0.000 0.448 22 L N 1.302 122.553 121.223 0.046 0.000 2.376 22 L HA 0.646 4.988 4.340 0.003 0.000 0.258 22 L C -1.538 175.402 176.870 0.116 0.000 1.013 22 L CA -0.861 54.017 54.840 0.063 0.000 0.822 22 L CB 1.848 43.923 42.059 0.025 0.000 1.388 22 L HN 0.465 nan 8.230 nan 0.000 0.413 23 L N 2.171 123.439 121.223 0.076 0.000 2.341 23 L HA 0.687 5.029 4.340 0.003 0.000 0.278 23 L C -0.540 176.354 176.870 0.041 0.000 1.005 23 L CA -0.086 54.794 54.840 0.066 0.000 0.818 23 L CB 1.256 43.346 42.059 0.051 0.000 1.259 23 L HN 0.715 nan 8.230 nan 0.000 0.418 24 K N 1.332 121.754 120.400 0.037 0.000 2.246 24 K HA 0.971 5.293 4.320 0.003 0.000 0.239 24 K C -0.739 175.872 176.600 0.018 0.000 1.089 24 K CA -0.388 55.914 56.287 0.024 0.000 0.892 24 K CB 0.807 33.321 32.500 0.023 0.000 1.334 24 K HN 0.449 nan 8.250 nan 0.000 0.507 44 R N 1.655 122.159 120.500 0.007 0.000 2.439 44 R HA 0.614 4.956 4.340 0.003 0.000 0.310 44 R C -0.079 176.223 176.300 0.003 0.000 0.955 44 R CA -0.703 55.398 56.100 0.002 0.000 0.853 44 R CB 1.543 31.844 30.300 0.002 0.000 1.171 44 R HN 0.477 nan 8.270 nan 0.000 0.449 45 I N 4.409 124.975 120.570 -0.008 0.000 2.416 45 I HA 0.105 4.277 4.170 0.003 0.000 0.288 45 I C 0.448 176.553 176.117 -0.019 0.000 1.051 45 I CA -0.325 60.969 61.300 -0.010 0.000 1.375 45 I CB 0.720 38.712 38.000 -0.012 0.000 1.407 45 I HN 0.346 nan 8.210 nan 0.000 0.516 46 L N 6.909 128.131 121.223 -0.002 0.000 2.410 46 L HA 0.236 4.578 4.340 0.003 0.000 0.273 46 L C 1.293 178.138 176.870 -0.042 0.000 1.144 46 L CA 0.374 55.210 54.840 -0.006 0.000 0.863 46 L CB 0.226 42.323 42.059 0.064 0.000 1.140 46 L HN 1.047 nan 8.230 nan 0.000 0.463 47 G N 2.517 111.248 108.800 -0.114 0.000 2.279 47 G HA2 -0.242 3.720 3.960 0.003 0.000 0.223 47 G HA3 -0.242 3.720 3.960 0.003 0.000 0.223 47 G C 0.342 175.134 174.900 -0.181 0.000 1.015 47 G CA -0.453 44.553 45.100 -0.156 0.000 0.621 47 G HN 0.563 nan 8.290 nan 0.000 0.506 48 N N 0.387 119.013 118.700 -0.124 0.000 2.503 48 N HA 0.516 5.258 4.740 0.003 0.000 0.267 48 N C 0.007 175.440 175.510 -0.128 0.000 1.214 48 N CA -0.515 52.477 53.050 -0.097 0.000 0.959 48 N CB 1.069 39.524 38.487 -0.053 0.000 1.142 48 N HN 0.331 nan 8.380 nan 0.000 0.455 49 L N 2.112 123.285 121.223 -0.084 0.000 2.433 49 L HA 0.114 4.455 4.340 0.003 0.000 0.275 49 L C 0.628 177.477 176.870 -0.034 0.000 1.128 49 L CA 0.592 55.400 54.840 -0.053 0.000 0.875 49 L CB -0.098 41.957 42.059 -0.006 0.000 1.171 49 L HN 0.580 nan 8.230 nan 0.000 0.463 50 L N 4.058 125.261 121.223 -0.034 0.000 2.408 50 L HA 0.207 4.549 4.340 0.003 0.000 0.215 50 L C 0.433 177.304 176.870 0.001 0.000 1.081 50 L CA 0.088 54.916 54.840 -0.020 0.000 0.840 50 L CB -0.112 41.931 42.059 -0.026 0.000 1.002 50 L HN 0.788 nan 8.230 nan 0.000 0.468 51 Q N -1.348 118.460 119.800 0.014 0.000 2.575 51 Q HA 0.475 4.817 4.340 0.003 0.000 0.290 51 Q C -2.927 173.100 176.000 0.045 0.000 0.963 51 Q CA -2.022 53.797 55.803 0.026 0.000 0.783 51 Q CB 1.413 30.166 28.738 0.026 0.000 1.467 51 Q HN -0.272 nan 8.270 nan 0.000 0.402 52 P HA 0.211 nan 4.420 nan 0.000 0.269 52 P C -2.429 174.922 177.300 0.085 0.000 1.209 52 P CA -0.696 62.441 63.100 0.062 0.000 0.776 52 P CB -0.253 31.477 31.700 0.050 0.000 0.876 53 P HA 0.066 nan 4.420 nan 0.000 0.271 53 P C -0.434 176.931 177.300 0.108 0.000 1.233 53 P CA 0.094 63.283 63.100 0.147 0.000 0.789 53 P CB 0.347 32.185 31.700 0.230 0.000 0.951 54 N N 1.394 120.146 118.700 0.088 0.000 2.518 54 N HA 0.119 4.861 4.740 0.003 0.000 0.283 54 N C -0.062 175.490 175.510 0.070 0.000 1.119 54 N CA -0.192 52.885 53.050 0.043 0.000 0.983 54 N CB 0.327 38.801 38.487 -0.021 0.000 1.139 54 N HN 0.355 nan 8.380 nan 0.000 0.465 55 E N 1.561 121.791 120.200 0.050 0.000 2.289 55 E HA 0.188 4.539 4.350 0.003 0.000 0.278 55 E C 0.013 176.611 176.600 -0.004 0.000 1.032 55 E CA -0.087 56.350 56.400 0.061 0.000 0.854 55 E CB 1.062 30.790 29.700 0.046 0.000 1.046 55 E HN 0.206 nan 8.360 nan 0.000 0.409 56 R N 3.608 124.101 120.500 -0.011 0.000 2.585 56 R HA 0.223 4.565 4.340 0.003 0.000 0.278 56 R C -1.944 174.332 176.300 -0.039 0.000 1.663 56 R CA -1.687 54.343 56.100 -0.117 0.000 1.592 56 R CB 0.690 30.741 30.300 -0.415 0.000 1.200 56 R HN 0.264 nan 8.270 nan 0.000 0.611 57 P HA -0.116 nan 4.420 nan 0.000 0.218 57 P C 0.525 177.816 177.300 -0.015 0.000 1.148 57 P CA 1.192 64.290 63.100 -0.004 0.000 0.822 57 P CB 0.503 32.200 31.700 -0.004 0.000 0.784 58 E N -1.206 118.972 120.200 -0.037 0.000 2.371 58 E HA 0.034 4.386 4.350 0.003 0.000 0.194 58 E C 0.562 177.132 176.600 -0.050 0.000 1.012 58 E CA -0.042 56.333 56.400 -0.041 0.000 0.860 58 E CB -0.181 29.489 29.700 -0.049 0.000 0.811 58 E HN 0.259 nan 8.360 nan 0.000 0.502 59 L N 2.129 123.316 121.223 -0.060 0.000 2.453 59 L HA 0.203 4.545 4.340 0.003 0.000 0.261 59 L C -1.957 174.905 176.870 -0.013 0.000 1.179 59 L CA -2.187 52.621 54.840 -0.055 0.000 0.813 59 L CB -0.152 41.857 42.059 -0.083 0.000 1.110 59 L HN -0.135 nan 8.230 nan 0.000 0.466 60 P HA 0.043 nan 4.420 nan 0.000 0.267 60 P C 0.233 177.543 177.300 0.016 0.000 1.200 60 P CA -0.164 62.932 63.100 -0.007 0.000 0.772 60 P CB 0.596 32.284 31.700 -0.021 0.000 0.855 61 S N 1.360 117.068 115.700 0.012 0.000 2.402 61 S HA -0.089 4.383 4.470 0.003 0.000 0.229 61 S C 2.020 176.634 174.600 0.024 0.000 1.021 61 S CA 1.126 59.339 58.200 0.022 0.000 0.974 61 S CB -1.091 62.117 63.200 0.012 0.000 0.800 61 S HN 0.674 nan 8.310 nan 0.000 0.484 62 G N 0.465 109.272 108.800 0.013 0.000 2.744 62 G HA2 0.257 4.219 3.960 0.003 0.000 0.211 62 G HA3 0.257 4.219 3.960 0.003 0.000 0.211 62 G C 0.151 175.064 174.900 0.022 0.000 1.143 62 G CA -0.028 45.077 45.100 0.009 0.000 0.788 62 G HN 0.401 nan 8.290 nan 0.000 0.534 63 L N -0.182 121.068 121.223 0.046 0.000 2.322 63 L HA 0.673 5.015 4.340 0.003 0.000 0.281 63 L C -1.394 175.563 176.870 0.144 0.000 1.014 63 L CA -1.500 53.382 54.840 0.071 0.000 0.815 63 L CB 1.742 43.828 42.059 0.044 0.000 1.247 63 L HN 0.103 nan 8.230 nan 0.000 0.421 64 Y N 3.854 124.132 120.300 -0.037 0.000 2.377 64 Y HA 0.715 5.267 4.550 0.003 0.000 0.339 64 Y C -0.838 175.111 175.900 0.081 0.000 1.011 64 Y CA -0.515 57.533 58.100 -0.086 0.000 1.093 64 Y CB 1.785 40.114 38.460 -0.219 0.000 1.201 64 Y HN 0.341 nan 8.280 nan 0.000 0.455 65 V N 6.861 126.840 119.914 0.108 0.000 2.531 65 V HA 0.422 4.544 4.120 0.003 0.000 0.301 65 V C -0.645 175.403 176.094 -0.078 0.000 1.034 65 V CA -0.991 61.318 62.300 0.016 0.000 0.865 65 V CB 1.565 33.356 31.823 -0.054 0.000 0.995 65 V HN 0.600 nan 8.190 nan 0.000 0.424 66 L N 3.619 124.784 121.223 -0.097 0.000 2.322 66 L HA 0.804 5.146 4.340 0.003 0.000 0.279 66 L C 0.730 177.534 176.870 -0.111 0.000 1.036 66 L CA -0.504 54.222 54.840 -0.190 0.000 0.807 66 L CB 1.592 43.347 42.059 -0.507 0.000 1.226 66 L HN 0.757 nan 8.230 nan 0.000 0.433 67 G N 2.655 111.430 108.800 -0.041 0.000 2.335 67 G HA2 0.543 4.505 3.960 0.003 0.000 0.314 67 G HA3 0.543 4.505 3.960 0.003 0.000 0.314 67 G C -1.298 173.641 174.900 0.066 0.000 1.129 67 G CA -0.328 44.786 45.100 0.023 0.000 0.912 67 G HN 0.377 nan 8.290 nan 0.000 0.443 68 L N 2.861 124.117 121.223 0.055 0.000 2.287 68 L HA 0.809 5.151 4.340 0.003 0.000 0.287 68 L C 0.168 177.085 176.870 0.079 0.000 1.022 68 L CA -0.122 54.777 54.840 0.099 0.000 0.814 68 L CB 2.021 44.121 42.059 0.069 0.000 1.217 68 L HN 0.515 nan 8.230 nan 0.000 0.420 69 T N 2.691 117.301 114.554 0.093 0.000 2.778 69 T HA 0.960 5.312 4.350 0.003 0.000 0.293 69 T C -0.736 173.995 174.700 0.051 0.000 1.144 69 T CA -0.142 61.987 62.100 0.048 0.000 1.010 69 T CB 1.582 70.462 68.868 0.019 0.000 1.325 69 T HN 1.020 nan 8.240 nan 0.000 0.515 70 G N 0.521 109.336 108.800 0.025 0.000 2.316 70 G HA2 0.433 4.395 3.960 0.003 0.000 0.296 70 G HA3 0.433 4.395 3.960 0.003 0.000 0.296 70 G C -1.183 173.722 174.900 0.007 0.000 1.399 70 G CA -0.327 44.786 45.100 0.022 0.000 0.833 70 G HN 1.056 nan 8.290 nan 0.000 0.565 71 I N -0.935 119.637 120.570 0.003 0.000 2.764 71 I HA 0.709 4.881 4.170 0.003 0.000 0.294 71 I C 0.877 176.990 176.117 -0.005 0.000 1.045 71 I CA -0.558 60.740 61.300 -0.003 0.000 1.340 71 I CB 1.528 39.524 38.000 -0.007 0.000 1.436 71 I HN 0.526 nan 8.210 nan 0.000 0.567 72 S N 3.121 118.816 115.700 -0.007 0.000 2.558 72 S HA 0.366 4.838 4.470 0.003 0.000 0.288 72 S C 1.175 175.763 174.600 -0.019 0.000 1.318 72 S CA 0.616 58.808 58.200 -0.013 0.000 1.056 72 S CB -0.121 63.067 63.200 -0.019 0.000 0.853 72 S HN 1.602 nan 8.310 nan 0.000 0.505 73 G N 2.674 111.463 108.800 -0.020 0.000 2.179 73 G HA2 -0.330 3.632 3.960 0.003 0.000 0.260 73 G HA3 -0.330 3.632 3.960 0.003 0.000 0.260 73 G C 1.016 175.902 174.900 -0.023 0.000 0.977 73 G CA 1.075 46.161 45.100 -0.023 0.000 0.641 73 G HN 1.590 nan 8.290 nan 0.000 0.533 74 S N -0.035 115.656 115.700 -0.016 0.000 2.474 74 S HA 0.328 4.800 4.470 0.003 0.000 0.235 74 S C 2.357 176.954 174.600 -0.005 0.000 0.997 74 S CA 1.476 59.668 58.200 -0.013 0.000 0.949 74 S CB -0.261 62.939 63.200 0.000 0.000 0.766 74 S HN 2.409 nan 8.310 nan 0.000 0.517 75 G N 2.361 111.159 108.800 -0.002 0.000 2.160 75 G HA2 -0.376 3.586 3.960 0.003 0.000 0.251 75 G HA3 -0.376 3.586 3.960 0.003 0.000 0.251 75 G C 0.621 175.531 174.900 0.017 0.000 1.008 75 G CA 0.611 45.714 45.100 0.005 0.000 0.724 75 G HN 0.837 nan 8.290 nan 0.000 0.514 76 K N 0.181 120.593 120.400 0.020 0.000 2.280 76 K HA -0.016 4.306 4.320 0.003 0.000 0.202 76 K C 2.549 179.163 176.600 0.023 0.000 1.047 76 K CA 2.008 58.315 56.287 0.034 0.000 0.942 76 K CB -0.299 32.224 32.500 0.038 0.000 0.739 76 K HN 0.773 nan 8.250 nan 0.000 0.457 77 S N 0.685 116.389 115.700 0.006 0.000 2.402 77 S HA -0.204 4.268 4.470 0.003 0.000 0.229 77 S C 2.223 176.823 174.600 0.000 0.000 1.021 77 S CA 1.256 59.453 58.200 -0.005 0.000 0.974 77 S CB -0.489 62.704 63.200 -0.012 0.000 0.800 77 S HN 0.493 nan 8.310 nan 0.000 0.484 78 S N 1.125 116.830 115.700 0.008 0.000 2.370 78 S HA -0.087 4.385 4.470 0.003 0.000 0.226 78 S C 1.837 176.446 174.600 0.015 0.000 1.033 78 S CA 1.455 59.660 58.200 0.008 0.000 1.011 78 S CB -0.752 62.456 63.200 0.012 0.000 0.852 78 S HN 0.434 nan 8.310 nan 0.000 0.457 79 V N 2.118 122.054 119.914 0.037 0.000 2.379 79 V HA -0.029 4.093 4.120 0.003 0.000 0.245 79 V C 3.019 179.140 176.094 0.044 0.000 1.044 79 V CA 1.548 63.886 62.300 0.063 0.000 1.036 79 V CB -1.445 30.444 31.823 0.111 0.000 0.664 79 V HN 0.646 nan 8.190 nan 0.000 0.453 80 A N -0.344 122.491 122.820 0.025 0.000 1.908 80 A HA -0.318 4.004 4.320 0.003 0.000 0.218 80 A C 2.178 179.743 177.584 -0.032 0.000 1.181 80 A CA 2.274 54.309 52.037 -0.003 0.000 0.627 80 A CB -0.566 18.424 19.000 -0.018 0.000 0.818 80 A HN 0.523 nan 8.150 nan 0.000 0.445 81 Q N -0.031 119.750 119.800 -0.031 0.000 2.124 81 Q HA -0.123 4.219 4.340 0.003 0.000 0.202 81 Q C 2.127 178.086 176.000 -0.068 0.000 0.977 81 Q CA 1.920 57.695 55.803 -0.047 0.000 0.850 81 Q CB -0.296 28.422 28.738 -0.034 0.000 0.901 81 Q HN 0.692 nan 8.270 nan 0.000 0.429 82 R N -0.656 119.810 120.500 -0.057 0.000 2.092 82 R HA -0.050 4.292 4.340 0.003 0.000 0.231 82 R C 2.325 178.534 176.300 -0.152 0.000 1.119 82 R CA 1.378 57.428 56.100 -0.084 0.000 0.970 82 R CB -0.333 29.943 30.300 -0.040 0.000 0.864 82 R HN 0.277 nan 8.270 nan 0.000 0.440 83 L N 0.691 121.845 121.223 -0.116 0.000 2.093 83 L HA -0.132 4.210 4.340 0.003 0.000 0.208 83 L C 2.600 179.320 176.870 -0.250 0.000 1.085 83 L CA 1.212 55.932 54.840 -0.200 0.000 0.755 83 L CB -0.373 41.663 42.059 -0.038 0.000 0.904 83 L HN 0.129 nan 8.230 nan 0.000 0.435 84 K N 0.384 120.694 120.400 -0.149 0.000 2.063 84 K HA -0.212 4.110 4.320 0.003 0.000 0.208 84 K C 1.877 178.381 176.600 -0.159 0.000 1.048 84 K CA 1.752 57.959 56.287 -0.132 0.000 0.928 84 K CB 0.002 32.440 32.500 -0.103 0.000 0.713 84 K HN 0.262 nan 8.250 nan 0.000 0.442 85 N N 0.775 119.372 118.700 -0.171 0.000 2.289 85 N HA -0.134 4.608 4.740 0.003 0.000 0.184 85 N C 1.515 176.879 175.510 -0.243 0.000 1.016 85 N CA 0.932 53.881 53.050 -0.169 0.000 0.872 85 N CB -0.070 38.332 38.487 -0.142 0.000 0.973 85 N HN 0.249 nan 8.380 nan 0.000 0.433 86 L N -1.239 119.730 121.223 -0.424 0.000 2.558 86 L HA 0.193 4.535 4.340 0.003 0.000 0.225 86 L C 1.239 177.799 176.870 -0.516 0.000 1.128 86 L CA 0.438 54.876 54.840 -0.670 0.000 0.868 86 L CB 0.063 41.258 42.059 -1.439 0.000 1.006 86 L HN 0.266 nan 8.230 nan 0.000 0.454 87 G N -0.739 107.883 108.800 -0.298 0.000 2.227 87 G HA2 -0.136 3.826 3.960 0.003 0.000 0.168 87 G HA3 -0.136 3.826 3.960 0.003 0.000 0.168 87 G C 0.286 175.238 174.900 0.087 0.000 1.006 87 G CA -0.246 44.829 45.100 -0.040 0.000 0.684 87 G HN 0.357 nan 8.290 nan 0.000 0.489 88 A N -0.004 122.844 122.820 0.047 0.000 2.425 88 A HA 0.595 4.917 4.320 0.003 0.000 0.249 88 A C -0.159 177.497 177.584 0.119 0.000 1.084 88 A CA -0.170 51.974 52.037 0.179 0.000 0.781 88 A CB 0.332 19.435 19.000 0.171 0.000 1.019 88 A HN 1.249 nan 8.150 nan 0.000 0.490 89 Y N 3.729 124.057 120.300 0.046 0.000 2.436 89 Y HA 0.394 4.947 4.550 0.004 0.000 0.343 89 Y C -0.225 175.679 175.900 0.006 0.000 1.008 89 Y CA -0.605 57.507 58.100 0.019 0.000 1.241 89 Y CB 0.347 38.819 38.460 0.019 0.000 1.153 89 Y HN 0.453 nan 8.280 nan 0.000 0.521 90 I N 8.310 128.669 120.570 -0.350 0.000 2.353 90 I HA 0.241 4.412 4.170 0.003 0.000 0.293 90 I C -0.245 175.717 176.117 -0.258 0.000 0.992 90 I CA -0.774 60.399 61.300 -0.211 0.000 1.268 90 I CB 1.175 39.072 38.000 -0.172 0.000 1.387 90 I HN 0.592 nan 8.210 nan 0.000 0.478 91 I N 5.154 125.685 120.570 -0.066 0.000 2.330 91 I HA 0.173 4.345 4.170 0.003 0.000 0.286 91 I C 0.219 176.315 176.117 -0.035 0.000 1.025 91 I CA -0.358 60.931 61.300 -0.018 0.000 1.197 91 I CB 1.146 39.179 38.000 0.056 0.000 1.358 91 I HN 0.466 nan 8.210 nan 0.000 0.467 92 D N 4.695 125.065 120.400 -0.051 0.000 2.339 92 D HA 0.136 4.778 4.640 0.003 0.000 0.241 92 D C 0.767 177.020 176.300 -0.078 0.000 1.183 92 D CA 0.033 53.967 54.000 -0.109 0.000 0.859 92 D CB 1.385 42.048 40.800 -0.227 0.000 1.067 92 D HN 0.441 nan 8.370 nan 0.000 0.484 93 S N 3.061 118.739 115.700 -0.036 0.000 2.402 93 S HA -0.127 4.345 4.470 0.003 0.000 0.229 93 S C 1.231 175.804 174.600 -0.045 0.000 1.021 93 S CA 0.516 58.738 58.200 0.036 0.000 0.974 93 S CB 0.184 63.491 63.200 0.178 0.000 0.800 93 S HN 0.573 nan 8.310 nan 0.000 0.484 94 D N 0.848 121.153 120.400 -0.158 0.000 2.097 94 D HA -0.094 4.548 4.640 0.003 0.000 0.195 94 D C 1.827 177.843 176.300 -0.475 0.000 0.989 94 D CA 1.123 54.953 54.000 -0.285 0.000 0.827 94 D CB -0.390 40.261 40.800 -0.249 0.000 0.966 94 D HN 0.380 nan 8.370 nan 0.000 0.456 95 H N 0.235 119.136 119.070 -0.281 0.000 2.319 95 H HA -0.073 4.484 4.556 0.003 0.000 0.299 95 H C 2.180 177.409 175.328 -0.165 0.000 1.092 95 H CA 0.443 56.373 56.048 -0.196 0.000 1.302 95 H CB -0.635 29.092 29.762 -0.059 0.000 1.373 95 H HN 0.075 nan 8.280 nan 0.000 0.497 96 L N 0.480 121.709 121.223 0.010 0.000 2.079 96 L HA -0.082 4.260 4.340 0.003 0.000 0.210 96 L C 2.598 179.425 176.870 -0.071 0.000 1.081 96 L CA 1.797 56.632 54.840 -0.009 0.000 0.752 96 L CB -1.254 40.810 42.059 0.008 0.000 0.896 96 L HN 0.388 nan 8.230 nan 0.000 0.433 97 G N -1.847 106.873 108.800 -0.133 0.000 2.446 97 G HA2 -0.293 3.669 3.960 0.003 0.000 0.217 97 G HA3 -0.293 3.669 3.960 0.003 0.000 0.217 97 G C 1.473 176.059 174.900 -0.524 0.000 1.168 97 G CA 1.062 46.023 45.100 -0.231 0.000 0.771 97 G HN 0.564 nan 8.290 nan 0.000 0.551 98 H N -0.200 118.673 119.070 -0.329 0.000 2.387 98 H HA -0.042 4.516 4.556 0.003 0.000 0.299 98 H C 3.089 178.265 175.328 -0.253 0.000 1.090 98 H CA 0.967 56.817 56.048 -0.329 0.000 1.332 98 H CB 0.213 29.972 29.762 -0.005 0.000 1.386 98 H HN 0.222 nan 8.280 nan 0.000 0.516 99 R N 0.465 120.949 120.500 -0.027 0.000 2.115 99 R HA 0.056 4.398 4.340 0.003 0.000 0.226 99 R C 2.642 178.928 176.300 -0.024 0.000 1.100 99 R CA 0.675 56.771 56.100 -0.006 0.000 0.980 99 R CB -0.911 29.395 30.300 0.010 0.000 0.875 99 R HN 0.477 nan 8.270 nan 0.000 0.445 100 A N 1.160 123.924 122.820 -0.094 0.000 1.940 100 A HA -0.138 4.184 4.320 0.003 0.000 0.219 100 A C 1.796 179.437 177.584 0.094 0.000 1.176 100 A CA 1.716 53.742 52.037 -0.018 0.000 0.631 100 A CB -0.448 18.537 19.000 -0.024 0.000 0.814 100 A HN 0.753 nan 8.150 nan 0.000 0.446 101 Y N -2.401 118.003 120.300 0.174 0.000 2.681 101 Y HA 0.744 5.296 4.550 0.003 0.000 0.267 101 Y C 0.563 176.631 175.900 0.279 0.000 1.166 101 Y CA -1.557 56.675 58.100 0.221 0.000 1.209 101 Y CB -1.508 37.054 38.460 0.169 0.000 1.161 101 Y HN 0.234 nan 8.280 nan 0.000 0.534 102 A N 2.083 125.097 122.820 0.324 0.000 2.445 102 A HA 0.424 4.746 4.320 0.003 0.000 0.242 102 A C -2.417 175.167 177.584 0.000 0.000 1.075 102 A CA -1.425 50.724 52.037 0.187 0.000 0.777 102 A CB -0.237 18.815 19.000 0.087 0.000 1.013 102 A HN 0.206 nan 8.150 nan 0.000 0.493 103 P HA 0.206 nan 4.420 nan 0.000 0.262 103 P C 1.066 178.193 177.300 -0.289 0.000 1.182 103 P CA 1.927 64.574 63.100 -0.755 0.000 0.761 103 P CB 0.552 31.879 31.700 -0.622 0.000 0.795 104 G N 1.723 110.399 108.800 -0.208 0.000 2.241 104 G HA2 -0.154 3.808 3.960 0.003 0.000 0.244 104 G HA3 -0.154 3.808 3.960 0.003 0.000 0.244 104 G C 0.559 175.463 174.900 0.007 0.000 0.998 104 G CA -0.140 44.922 45.100 -0.063 0.000 0.621 104 G HN 0.897 nan 8.290 nan 0.000 0.519 105 G N 0.201 109.028 108.800 0.044 0.000 2.451 105 G HA2 0.622 4.584 3.960 0.003 0.000 0.303 105 G HA3 0.622 4.584 3.960 0.003 0.000 0.303 105 G C -0.624 174.356 174.900 0.133 0.000 1.166 105 G CA -0.387 44.765 45.100 0.087 0.000 0.884 105 G HN 0.066 nan 8.290 nan 0.000 0.514 106 P HA -0.032 nan 4.420 nan 0.000 0.220 106 P C 1.501 178.889 177.300 0.147 0.000 1.148 106 P CA 1.453 64.620 63.100 0.112 0.000 0.803 106 P CB 0.338 32.088 31.700 0.083 0.000 0.782 107 A N -2.363 120.569 122.820 0.186 0.000 2.238 107 A HA -0.017 4.305 4.320 0.003 0.000 0.210 107 A C 1.957 179.699 177.584 0.264 0.000 1.179 107 A CA -0.069 52.099 52.037 0.219 0.000 0.827 107 A CB -1.302 17.852 19.000 0.256 0.000 0.856 107 A HN 0.053 nan 8.150 nan 0.000 0.488 108 Y N 0.757 121.156 120.300 0.165 0.000 2.070 108 Y HA -0.301 4.251 4.550 0.003 0.000 0.280 108 Y C 2.519 178.474 175.900 0.092 0.000 1.148 108 Y CA 2.549 60.734 58.100 0.143 0.000 1.125 108 Y CB -0.070 38.462 38.460 0.120 0.000 0.975 108 Y HN 0.316 nan 8.280 nan 0.000 0.492 109 Q N -0.107 119.769 119.800 0.126 0.000 2.050 109 Q HA -0.132 4.210 4.340 0.003 0.000 0.202 109 Q C -0.153 175.821 176.000 -0.043 0.000 0.980 109 Q CA 2.065 57.873 55.803 0.008 0.000 0.840 109 Q CB -1.996 26.799 28.738 0.095 0.000 0.898 109 Q HN 0.448 nan 8.270 nan 0.000 0.424 110 P HA -0.086 nan 4.420 nan 0.000 0.216 110 P C 1.695 178.992 177.300 -0.005 0.000 1.150 110 P CA 1.048 64.151 63.100 0.006 0.000 0.837 110 P CB -0.052 31.673 31.700 0.041 0.000 0.786 111 V N 0.064 119.982 119.914 0.008 0.000 2.379 111 V HA -0.157 3.965 4.120 0.003 0.000 0.245 111 V C 2.780 178.875 176.094 0.002 0.000 1.044 111 V CA 1.513 63.841 62.300 0.048 0.000 1.036 111 V CB -1.073 30.735 31.823 -0.024 0.000 0.664 111 V HN -0.071 nan 8.190 nan 0.000 0.453 112 V N 0.084 119.889 119.914 -0.182 0.000 2.407 112 V HA -0.281 3.841 4.120 0.003 0.000 0.248 112 V C 2.411 178.439 176.094 -0.110 0.000 1.055 112 V CA 2.257 64.435 62.300 -0.203 0.000 1.049 112 V CB -0.591 30.979 31.823 -0.421 0.000 0.662 112 V HN 0.677 nan 8.190 nan 0.000 0.455 113 E N 0.444 120.583 120.200 -0.102 0.000 2.077 113 E HA -0.206 4.146 4.350 0.003 0.000 0.193 113 E C 2.184 178.710 176.600 -0.122 0.000 0.989 113 E CA 1.371 57.718 56.400 -0.089 0.000 0.800 113 E CB -0.191 29.468 29.700 -0.070 0.000 0.746 113 E HN 0.574 nan 8.360 nan 0.000 0.452 114 A N -0.577 122.153 122.820 -0.149 0.000 2.016 114 A HA -0.017 4.305 4.320 0.003 0.000 0.217 114 A C 1.438 178.671 177.584 -0.585 0.000 1.162 114 A CA 0.744 52.573 52.037 -0.346 0.000 0.662 114 A CB -0.189 18.582 19.000 -0.380 0.000 0.812 114 A HN 0.339 nan 8.150 nan 0.000 0.450 115 F N -1.318 118.557 119.950 -0.124 0.000 2.746 115 F HA 0.439 4.969 4.527 0.004 0.000 0.313 115 F C 1.272 177.003 175.800 -0.115 0.000 1.095 115 F CA 0.541 58.466 58.000 -0.125 0.000 1.224 115 F CB 0.543 39.449 39.000 -0.157 0.000 1.060 115 F HN 0.398 nan 8.300 nan 0.000 0.584 116 G N 0.404 109.207 108.800 0.005 0.000 2.663 116 G HA2 -0.181 3.780 3.960 0.003 0.000 0.686 116 G HA3 -0.181 3.780 3.960 0.003 0.000 0.686 116 G C 0.629 175.511 174.900 -0.030 0.000 1.246 116 G CA -0.288 44.799 45.100 -0.022 0.000 0.795 116 G HN 0.242 nan 8.290 nan 0.000 0.627 117 T N -2.175 112.358 114.554 -0.036 0.000 3.072 117 T HA 0.044 4.396 4.350 0.003 0.000 0.266 117 T C 1.457 176.138 174.700 -0.031 0.000 1.127 117 T CA 1.768 63.847 62.100 -0.035 0.000 1.107 117 T CB -0.014 68.844 68.868 -0.017 0.000 0.910 117 T HN 0.454 nan 8.240 nan 0.000 0.513 118 D N 2.026 122.409 120.400 -0.028 0.000 2.311 118 D HA -0.039 4.603 4.640 0.003 0.000 0.212 118 D C 1.827 178.090 176.300 -0.062 0.000 0.972 118 D CA 0.672 54.651 54.000 -0.034 0.000 0.887 118 D CB -0.352 40.434 40.800 -0.024 0.000 0.915 118 D HN 0.751 nan 8.370 nan 0.000 0.497 119 I N -2.408 118.116 120.570 -0.077 0.000 3.564 119 I HA 0.059 4.231 4.170 0.003 0.000 0.294 119 I C 0.150 176.173 176.117 -0.157 0.000 1.289 119 I CA 0.063 61.282 61.300 -0.135 0.000 1.325 119 I CB -0.121 37.776 38.000 -0.171 0.000 1.039 119 I HN -0.222 nan 8.210 nan 0.000 0.474 120 L N 2.026 123.191 121.223 -0.097 0.000 2.325 120 L HA 0.421 4.763 4.340 0.003 0.000 0.279 120 L C 0.507 177.348 176.870 -0.050 0.000 1.054 120 L CA -0.705 54.108 54.840 -0.045 0.000 0.804 120 L CB 0.644 42.723 42.059 0.033 0.000 1.200 120 L HN 0.145 nan 8.230 nan 0.000 0.436 121 H N 2.059 121.142 119.070 0.022 0.000 2.822 121 H HA 0.032 4.589 4.556 0.003 0.000 0.373 121 H C 0.693 176.036 175.328 0.026 0.000 1.223 121 H CA 0.258 56.318 56.048 0.020 0.000 1.436 121 H CB 0.983 30.758 29.762 0.022 0.000 1.439 121 H HN 0.522 nan 8.280 nan 0.000 0.618 122 K N 0.247 120.752 120.400 0.174 0.000 2.074 122 K HA -0.186 4.136 4.320 0.003 0.000 0.209 122 K C 1.073 177.722 176.600 0.082 0.000 1.048 122 K CA 2.075 58.419 56.287 0.095 0.000 0.926 122 K CB -0.050 32.488 32.500 0.063 0.000 0.713 122 K HN 0.605 nan 8.250 nan 0.000 0.444 123 D N -1.528 118.921 120.400 0.082 0.000 2.363 123 D HA 0.009 4.651 4.640 0.003 0.000 0.226 123 D C 1.010 177.355 176.300 0.076 0.000 1.020 123 D CA 0.836 54.868 54.000 0.053 0.000 0.892 123 D CB 0.193 41.001 40.800 0.013 0.000 0.900 123 D HN 0.314 nan 8.370 nan 0.000 0.531 124 G N -0.122 108.753 108.800 0.124 0.000 2.176 124 G HA2 -0.278 3.684 3.960 0.003 0.000 0.253 124 G HA3 -0.278 3.684 3.960 0.003 0.000 0.253 124 G C 0.523 175.558 174.900 0.225 0.000 0.979 124 G CA 0.464 45.661 45.100 0.161 0.000 0.641 124 G HN 0.792 nan 8.290 nan 0.000 0.530 125 T N -0.505 114.170 114.554 0.203 0.000 2.868 125 T HA 0.641 4.993 4.350 0.003 0.000 0.292 125 T C 0.830 175.692 174.700 0.269 0.000 1.028 125 T CA -0.555 61.692 62.100 0.245 0.000 1.059 125 T CB 1.657 70.645 68.868 0.201 0.000 0.991 125 T HN 0.469 nan 8.240 nan 0.000 0.531 126 I N 2.821 123.532 120.570 0.236 0.000 2.556 126 I HA 0.060 4.232 4.170 0.003 0.000 0.284 126 I C 0.959 177.060 176.117 -0.025 0.000 1.114 126 I CA -0.324 61.000 61.300 0.040 0.000 1.418 126 I CB 0.292 38.239 38.000 -0.088 0.000 1.394 126 I HN 0.673 nan 8.210 nan 0.000 0.552 127 N N 7.099 125.611 118.700 -0.313 0.000 2.415 127 N HA 0.091 4.833 4.740 0.003 0.000 0.250 127 N C 0.890 176.257 175.510 -0.239 0.000 1.127 127 N CA 0.089 52.821 53.050 -0.530 0.000 0.945 127 N CB 0.568 38.570 38.487 -0.808 0.000 1.196 127 N HN 0.463 nan 8.380 nan 0.000 0.499 128 R N 2.542 122.981 120.500 -0.101 0.000 2.189 128 R HA -0.065 4.277 4.340 0.003 0.000 0.218 128 R C 1.602 177.865 176.300 -0.062 0.000 1.074 128 R CA 0.661 56.709 56.100 -0.085 0.000 0.991 128 R CB 0.210 30.493 30.300 -0.028 0.000 0.883 128 R HN 0.544 nan 8.270 nan 0.000 0.457 129 K N 0.935 121.312 120.400 -0.039 0.000 2.026 129 K HA -0.103 4.218 4.320 0.003 0.000 0.208 129 K C 1.945 178.516 176.600 -0.049 0.000 1.048 129 K CA 1.233 57.516 56.287 -0.008 0.000 0.929 129 K CB 0.108 32.612 32.500 0.007 0.000 0.713 129 K HN -0.021 nan 8.250 nan 0.000 0.439 130 V N 1.631 121.479 119.914 -0.109 0.000 2.307 130 V HA -0.244 3.878 4.120 0.003 0.000 0.245 130 V C 2.313 178.306 176.094 -0.169 0.000 1.045 130 V CA 1.380 63.606 62.300 -0.123 0.000 1.024 130 V CB -0.429 31.307 31.823 -0.146 0.000 0.651 130 V HN 0.328 nan 8.190 nan 0.000 0.449 131 L N 1.468 122.542 121.223 -0.248 0.000 2.012 131 L HA -0.104 4.238 4.340 0.003 0.000 0.210 131 L C 2.375 179.019 176.870 -0.376 0.000 1.073 131 L CA 2.527 57.133 54.840 -0.390 0.000 0.748 131 L CB -1.392 40.367 42.059 -0.499 0.000 0.891 131 L HN 0.299 nan 8.230 nan 0.000 0.431 132 G N -1.432 107.208 108.800 -0.265 0.000 2.440 132 G HA2 -0.350 3.612 3.960 0.003 0.000 0.218 132 G HA3 -0.350 3.612 3.960 0.003 0.000 0.218 132 G C 1.665 176.523 174.900 -0.069 0.000 1.154 132 G CA 1.274 46.223 45.100 -0.253 0.000 0.767 132 G HN 0.611 nan 8.290 nan 0.000 0.552 133 S N 0.501 116.190 115.700 -0.018 0.000 2.400 133 S HA -0.086 4.386 4.470 0.003 0.000 0.232 133 S C 2.297 176.883 174.600 -0.023 0.000 1.025 133 S CA 1.144 59.351 58.200 0.013 0.000 0.993 133 S CB -0.234 62.966 63.200 -0.000 0.000 0.808 133 S HN 0.310 nan 8.310 nan 0.000 0.478 134 R N 0.940 121.384 120.500 -0.094 0.000 2.115 134 R HA 0.090 4.432 4.340 0.003 0.000 0.226 134 R C 2.444 178.705 176.300 -0.065 0.000 1.100 134 R CA 1.504 57.564 56.100 -0.066 0.000 0.980 134 R CB -0.975 29.273 30.300 -0.087 0.000 0.875 134 R HN 0.682 nan 8.270 nan 0.000 0.445 135 V N -3.850 115.955 119.914 -0.182 0.000 3.455 135 V HA 0.287 4.409 4.120 0.003 0.000 0.250 135 V C 0.590 176.616 176.094 -0.113 0.000 1.230 135 V CA -0.224 61.965 62.300 -0.186 0.000 1.105 135 V CB -0.310 31.299 31.823 -0.356 0.000 0.850 135 V HN -0.210 nan 8.190 nan 0.000 0.461 136 F N 2.946 122.878 119.950 -0.030 0.000 2.495 136 F HA 0.654 5.184 4.527 0.004 0.000 0.365 136 F C 1.639 177.436 175.800 -0.006 0.000 1.090 136 F CA 0.603 58.596 58.000 -0.012 0.000 1.235 136 F CB 0.577 39.572 39.000 -0.009 0.000 1.119 136 F HN 0.361 nan 8.300 nan 0.000 0.562 137 G N 2.539 111.472 108.800 0.220 0.000 2.162 137 G HA2 -0.308 3.654 3.960 0.003 0.000 0.260 137 G HA3 -0.308 3.654 3.960 0.003 0.000 0.260 137 G C 0.032 174.976 174.900 0.075 0.000 0.976 137 G CA 0.073 45.242 45.100 0.114 0.000 0.655 137 G HN 0.697 nan 8.290 nan 0.000 0.533 138 N N 0.106 118.846 118.700 0.067 0.000 2.623 138 N HA 0.331 5.073 4.740 0.003 0.000 0.256 138 N C 1.070 176.594 175.510 0.023 0.000 1.045 138 N CA -0.245 52.827 53.050 0.037 0.000 0.863 138 N CB 1.138 39.644 38.487 0.031 0.000 1.182 138 N HN 0.298 nan 8.380 nan 0.000 0.523 139 K N 2.590 123.002 120.400 0.019 0.000 2.032 139 K HA -0.085 4.237 4.320 0.003 0.000 0.209 139 K C 1.169 177.763 176.600 -0.010 0.000 1.048 139 K CA 1.356 57.648 56.287 0.008 0.000 0.927 139 K CB 0.301 32.807 32.500 0.010 0.000 0.712 139 K HN 0.412 nan 8.250 nan 0.000 0.441 140 K N -0.067 120.328 120.400 -0.008 0.000 2.057 140 K HA -0.130 4.192 4.320 0.003 0.000 0.206 140 K C 2.277 178.867 176.600 -0.016 0.000 1.050 140 K CA 1.125 57.401 56.287 -0.019 0.000 0.935 140 K CB -0.005 32.482 32.500 -0.021 0.000 0.715 140 K HN 0.205 nan 8.250 nan 0.000 0.439 141 Q N 0.322 120.131 119.800 0.015 0.000 2.123 141 Q HA -0.102 4.239 4.340 0.003 0.000 0.199 141 Q C 2.089 178.145 176.000 0.094 0.000 0.966 141 Q CA 1.089 56.943 55.803 0.085 0.000 0.845 141 Q CB -0.212 28.608 28.738 0.136 0.000 0.907 141 Q HN 0.237 nan 8.270 nan 0.000 0.439 142 M N 1.160 120.758 119.600 -0.004 0.000 2.175 142 M HA -0.127 4.355 4.480 0.003 0.000 0.264 142 M C 1.925 178.149 176.300 -0.126 0.000 1.063 142 M CA 1.603 56.855 55.300 -0.079 0.000 1.119 142 M CB -0.146 32.404 32.600 -0.083 0.000 1.377 142 M HN 0.001 nan 8.290 nan 0.000 0.415 143 K N -0.033 120.302 120.400 -0.110 0.000 2.097 143 K HA -0.116 4.206 4.320 0.003 0.000 0.206 143 K C 1.775 178.295 176.600 -0.132 0.000 1.049 143 K CA 1.567 57.758 56.287 -0.159 0.000 0.933 143 K CB -0.299 32.137 32.500 -0.107 0.000 0.717 143 K HN 0.462 nan 8.250 nan 0.000 0.442 144 I N 1.002 121.533 120.570 -0.064 0.000 2.208 144 I HA -0.300 3.872 4.170 0.003 0.000 0.245 144 I C 2.295 178.419 176.117 0.011 0.000 1.097 144 I CA 0.715 61.975 61.300 -0.066 0.000 1.363 144 I CB -0.266 37.641 38.000 -0.155 0.000 1.051 144 I HN 0.230 nan 8.210 nan 0.000 0.413 145 L N 0.705 121.999 121.223 0.118 0.000 2.027 145 L HA -0.181 4.160 4.340 0.003 0.000 0.206 145 L C 2.748 179.543 176.870 -0.125 0.000 1.074 145 L CA 2.571 57.462 54.840 0.085 0.000 0.745 145 L CB -0.968 41.067 42.059 -0.041 0.000 0.898 145 L HN 0.425 nan 8.230 nan 0.000 0.433 146 T N -4.761 109.569 114.554 -0.373 0.000 2.985 146 T HA -0.097 4.255 4.350 0.003 0.000 0.266 146 T C 1.618 175.996 174.700 -0.536 0.000 1.076 146 T CA 0.880 62.488 62.100 -0.820 0.000 1.135 146 T CB -0.555 67.281 68.868 -1.719 0.000 0.890 146 T HN 0.244 nan 8.240 nan 0.000 0.480 147 D N 1.460 121.682 120.400 -0.298 0.000 2.149 147 D HA -0.005 4.637 4.640 0.003 0.000 0.198 147 D C 1.898 178.189 176.300 -0.016 0.000 0.990 147 D CA 0.867 54.800 54.000 -0.112 0.000 0.839 147 D CB -0.252 40.501 40.800 -0.079 0.000 0.948 147 D HN 0.481 nan 8.370 nan 0.000 0.460 148 I N -0.256 120.308 120.570 -0.010 0.000 2.235 148 I HA -0.167 4.005 4.170 0.003 0.000 0.241 148 I C 2.330 178.516 176.117 0.115 0.000 1.085 148 I CA 0.525 61.859 61.300 0.058 0.000 1.378 148 I CB -0.042 38.001 38.000 0.072 0.000 1.076 148 I HN -0.132 nan 8.210 nan 0.000 0.415 149 V N -0.420 119.562 119.914 0.113 0.000 2.488 149 V HA -0.167 3.955 4.120 0.003 0.000 0.246 149 V C 2.176 178.485 176.094 0.358 0.000 1.046 149 V CA 1.214 63.642 62.300 0.214 0.000 1.053 149 V CB -0.550 31.412 31.823 0.232 0.000 0.679 149 V HN 0.449 nan 8.190 nan 0.000 0.458 150 W N 0.450 121.856 121.300 0.176 0.000 2.358 150 W HA -0.021 4.641 4.660 0.003 0.000 0.303 150 W C 0.008 176.748 176.519 0.368 0.000 1.208 150 W CA 0.960 58.477 57.345 0.287 0.000 1.274 150 W CB -2.595 26.953 29.460 0.147 0.000 1.138 150 W HN 0.367 nan 8.180 nan 0.000 0.515 151 P HA -0.129 nan 4.420 nan 0.000 0.218 151 P C 1.946 179.361 177.300 0.193 0.000 1.149 151 P CA 1.594 64.870 63.100 0.292 0.000 0.817 151 P CB -0.172 31.652 31.700 0.206 0.000 0.785 152 V N -0.167 119.863 119.914 0.194 0.000 2.358 152 V HA -0.216 3.906 4.120 0.003 0.000 0.246 152 V C 2.413 178.571 176.094 0.107 0.000 1.047 152 V CA 1.590 63.971 62.300 0.134 0.000 1.035 152 V CB -1.059 30.848 31.823 0.140 0.000 0.658 152 V HN 0.037 nan 8.190 nan 0.000 0.452 153 I N 0.478 121.156 120.570 0.180 0.000 2.286 153 I HA -0.213 3.959 4.170 0.003 0.000 0.248 153 I C 2.640 178.695 176.117 -0.104 0.000 1.115 153 I CA 1.380 62.750 61.300 0.117 0.000 1.392 153 I CB -0.568 37.621 38.000 0.314 0.000 1.065 153 I HN 0.282 nan 8.210 nan 0.000 0.418 154 A N 0.792 123.514 122.820 -0.165 0.000 1.902 154 A HA -0.255 4.066 4.320 0.003 0.000 0.217 154 A C 2.383 179.786 177.584 -0.302 0.000 1.181 154 A CA 1.886 53.587 52.037 -0.560 0.000 0.623 154 A CB -0.485 18.238 19.000 -0.462 0.000 0.818 154 A HN 0.354 nan 8.150 nan 0.000 0.443 155 K N -0.320 120.002 120.400 -0.129 0.000 2.057 155 K HA -0.038 4.284 4.320 0.003 0.000 0.207 155 K C 1.828 178.379 176.600 -0.082 0.000 1.049 155 K CA 1.320 57.557 56.287 -0.084 0.000 0.931 155 K CB -0.302 32.184 32.500 -0.024 0.000 0.714 155 K HN 0.456 nan 8.250 nan 0.000 0.440 156 L N 0.359 121.542 121.223 -0.066 0.000 2.141 156 L HA -0.126 4.216 4.340 0.003 0.000 0.209 156 L C 2.568 179.394 176.870 -0.074 0.000 1.094 156 L CA 1.058 55.868 54.840 -0.049 0.000 0.763 156 L CB -0.455 41.592 42.059 -0.020 0.000 0.908 156 L HN 0.301 nan 8.230 nan 0.000 0.437 157 A N 0.139 122.874 122.820 -0.141 0.000 1.873 157 A HA -0.192 4.129 4.320 0.003 0.000 0.215 157 A C 2.383 179.882 177.584 -0.141 0.000 1.186 157 A CA 1.335 53.276 52.037 -0.161 0.000 0.616 157 A CB -0.438 18.382 19.000 -0.301 0.000 0.823 157 A HN 0.293 nan 8.150 nan 0.000 0.442 158 R N -0.270 120.129 120.500 -0.167 0.000 2.091 158 R HA -0.165 4.177 4.340 0.003 0.000 0.238 158 R C 2.118 178.364 176.300 -0.091 0.000 1.136 158 R CA 1.701 57.722 56.100 -0.132 0.000 0.959 158 R CB -0.367 29.853 30.300 -0.132 0.000 0.856 158 R HN 0.704 nan 8.270 nan 0.000 0.437 159 E N 0.397 120.552 120.200 -0.074 0.000 2.051 159 E HA -0.228 4.124 4.350 0.003 0.000 0.192 159 E C 1.949 178.518 176.600 -0.052 0.000 0.991 159 E CA 1.103 57.471 56.400 -0.053 0.000 0.799 159 E CB -0.042 29.636 29.700 -0.037 0.000 0.748 159 E HN 0.377 nan 8.360 nan 0.000 0.449 160 E N 0.476 120.652 120.200 -0.040 0.000 2.110 160 E HA -0.194 4.158 4.350 0.003 0.000 0.193 160 E C 2.060 178.603 176.600 -0.094 0.000 0.988 160 E CA 0.955 57.342 56.400 -0.022 0.000 0.804 160 E CB 0.063 29.798 29.700 0.058 0.000 0.745 160 E HN 0.231 nan 8.360 nan 0.000 0.458 161 M N 0.372 119.915 119.600 -0.095 0.000 2.175 161 M HA -0.142 4.339 4.480 0.003 0.000 0.264 161 M C 1.851 178.070 176.300 -0.136 0.000 1.063 161 M CA 1.162 56.383 55.300 -0.131 0.000 1.119 161 M CB -0.168 32.376 32.600 -0.093 0.000 1.377 161 M HN 0.029 nan 8.290 nan 0.000 0.415 162 D N 0.254 120.594 120.400 -0.100 0.000 2.104 162 D HA -0.128 4.514 4.640 0.003 0.000 0.194 162 D C 1.940 178.183 176.300 -0.095 0.000 0.994 162 D CA 1.177 55.128 54.000 -0.083 0.000 0.830 162 D CB 0.003 40.766 40.800 -0.062 0.000 0.959 162 D HN 0.064 nan 8.370 nan 0.000 0.452 163 V N 0.800 120.653 119.914 -0.103 0.000 2.358 163 V HA -0.213 3.909 4.120 0.003 0.000 0.246 163 V C 2.498 178.499 176.094 -0.154 0.000 1.047 163 V CA 1.718 63.958 62.300 -0.099 0.000 1.035 163 V CB -0.833 30.947 31.823 -0.071 0.000 0.658 163 V HN 0.224 nan 8.190 nan 0.000 0.452 164 A N -0.154 122.501 122.820 -0.276 0.000 1.883 164 A HA -0.189 4.133 4.320 0.003 0.000 0.217 164 A C 2.405 179.850 177.584 -0.232 0.000 1.186 164 A CA 2.239 54.028 52.037 -0.414 0.000 0.624 164 A CB -0.776 17.735 19.000 -0.814 0.000 0.822 164 A HN 0.334 nan 8.150 nan 0.000 0.444 165 V N -0.244 119.568 119.914 -0.170 0.000 2.407 165 V HA -0.241 3.881 4.120 0.003 0.000 0.248 165 V C 3.023 179.074 176.094 -0.073 0.000 1.055 165 V CA 1.877 64.118 62.300 -0.098 0.000 1.049 165 V CB -1.118 30.661 31.823 -0.073 0.000 0.662 165 V HN 0.630 nan 8.190 nan 0.000 0.455 166 A N -0.503 122.273 122.820 -0.073 0.000 1.972 166 A HA -0.190 4.132 4.320 0.003 0.000 0.219 166 A C 2.059 179.616 177.584 -0.045 0.000 1.169 166 A CA 1.519 53.526 52.037 -0.051 0.000 0.635 166 A CB -0.318 18.654 19.000 -0.046 0.000 0.810 166 A HN 0.558 nan 8.150 nan 0.000 0.446 167 K N -1.284 119.079 120.400 -0.060 0.000 2.446 167 K HA 0.300 4.622 4.320 0.003 0.000 0.203 167 K C 0.805 177.383 176.600 -0.037 0.000 1.027 167 K CA 0.394 56.654 56.287 -0.044 0.000 1.166 167 K CB 0.031 32.503 32.500 -0.046 0.000 0.869 167 K HN 0.600 nan 8.250 nan 0.000 0.504 168 G N 1.565 110.341 108.800 -0.040 0.000 2.157 168 G HA2 -0.214 3.748 3.960 0.003 0.000 0.248 168 G HA3 -0.214 3.748 3.960 0.003 0.000 0.248 168 G C -0.181 174.708 174.900 -0.020 0.000 0.979 168 G CA -0.230 44.855 45.100 -0.024 0.000 0.650 168 G HN 0.080 nan 8.290 nan 0.000 0.529 169 K N 0.594 120.966 120.400 -0.045 0.000 2.185 169 K HA 0.576 4.898 4.320 0.003 0.000 0.271 169 K C 1.403 177.992 176.600 -0.019 0.000 1.013 169 K CA 0.477 56.747 56.287 -0.028 0.000 0.943 169 K CB 1.349 33.798 32.500 -0.085 0.000 0.998 169 K HN 0.477 nan 8.250 nan 0.000 0.468 170 T N -1.913 112.652 114.554 0.018 0.000 3.004 170 T HA 0.180 4.531 4.350 0.003 0.000 0.266 170 T C 0.258 174.987 174.700 0.048 0.000 0.986 170 T CA -0.330 61.782 62.100 0.020 0.000 0.902 170 T CB 0.325 69.198 68.868 0.007 0.000 1.118 170 T HN 0.273 nan 8.240 nan 0.000 0.522 171 L N 1.893 123.163 121.223 0.077 0.000 2.441 171 L HA 0.659 5.000 4.340 0.003 0.000 0.270 171 L C -1.700 175.254 176.870 0.139 0.000 0.973 171 L CA -0.509 54.396 54.840 0.108 0.000 0.842 171 L CB 1.205 43.326 42.059 0.103 0.000 1.239 171 L HN 0.264 nan 8.230 nan 0.000 0.406 172 C N 3.976 123.345 119.300 0.115 0.000 2.493 172 C HA 0.788 5.250 4.460 0.003 0.000 0.326 172 C C 0.049 175.079 174.990 0.068 0.000 1.200 172 C CA -0.635 58.463 59.018 0.134 0.000 1.739 172 C CB 2.080 29.877 27.740 0.094 0.000 2.300 172 C HN 0.566 nan 8.230 nan 0.000 0.500 173 V N 4.159 124.110 119.914 0.062 0.000 2.407 173 V HA 0.407 4.529 4.120 0.003 0.000 0.291 173 V C -0.273 175.821 176.094 0.001 0.000 1.018 173 V CA -0.191 62.101 62.300 -0.013 0.000 0.842 173 V CB 1.391 33.190 31.823 -0.040 0.000 0.996 173 V HN 0.708 nan 8.190 nan 0.000 0.426 174 I N 4.088 124.653 120.570 -0.010 0.000 2.291 174 I HA 0.255 4.427 4.170 0.003 0.000 0.292 174 I C -0.046 176.087 176.117 0.028 0.000 1.064 174 I CA -0.103 61.200 61.300 0.006 0.000 1.269 174 I CB 0.821 38.816 38.000 -0.008 0.000 1.418 174 I HN 0.540 nan 8.210 nan 0.000 0.485 175 D N 7.270 127.679 120.400 0.015 0.000 2.339 175 D HA 0.516 5.158 4.640 0.003 0.000 0.241 175 D C -0.712 175.605 176.300 0.027 0.000 1.183 175 D CA -0.080 53.926 54.000 0.010 0.000 0.859 175 D CB 1.161 41.945 40.800 -0.026 0.000 1.067 175 D HN 0.609 nan 8.370 nan 0.000 0.484 176 A N 3.035 125.877 122.820 0.036 0.000 2.429 176 A HA 0.614 4.936 4.320 0.003 0.000 0.289 176 A C 0.651 178.200 177.584 -0.058 0.000 1.043 176 A CA -0.138 51.905 52.037 0.011 0.000 0.722 176 A CB 1.424 20.478 19.000 0.090 0.000 1.243 176 A HN 0.479 nan 8.150 nan 0.000 0.415 177 A N 2.480 125.259 122.820 -0.069 0.000 1.972 177 A HA 0.049 4.371 4.320 0.003 0.000 0.219 177 A C 1.177 178.698 177.584 -0.105 0.000 1.169 177 A CA 1.510 53.515 52.037 -0.054 0.000 0.635 177 A CB -0.214 18.782 19.000 -0.005 0.000 0.810 177 A HN 0.669 nan 8.150 nan 0.000 0.446 178 M N -0.619 118.837 119.600 -0.241 0.000 2.685 178 M HA 0.260 4.741 4.480 0.003 0.000 0.355 178 M C 1.031 176.950 176.300 -0.635 0.000 1.197 178 M CA -0.318 54.763 55.300 -0.365 0.000 0.947 178 M CB -0.210 32.184 32.600 -0.344 0.000 1.346 178 M HN 0.377 nan 8.290 nan 0.000 0.516 179 L N 1.361 122.330 121.223 -0.422 0.000 1.997 179 L HA -0.221 4.121 4.340 0.003 0.000 0.216 179 L C 1.882 178.553 176.870 -0.331 0.000 1.074 179 L CA 2.307 56.937 54.840 -0.350 0.000 0.763 179 L CB -0.342 41.680 42.059 -0.062 0.000 0.890 179 L HN 0.404 nan 8.230 nan 0.000 0.434 180 L N -1.314 119.785 121.223 -0.207 0.000 2.109 180 L HA -0.133 4.209 4.340 0.003 0.000 0.207 180 L C 2.420 179.183 176.870 -0.178 0.000 1.086 180 L CA 0.904 55.663 54.840 -0.135 0.000 0.760 180 L CB -0.637 41.385 42.059 -0.061 0.000 0.910 180 L HN 0.247 nan 8.230 nan 0.000 0.437 181 E N 0.810 120.871 120.200 -0.232 0.000 2.204 181 E HA -0.154 4.198 4.350 0.003 0.000 0.195 181 E C 2.128 178.562 176.600 -0.275 0.000 0.990 181 E CA 1.216 57.518 56.400 -0.165 0.000 0.821 181 E CB -0.228 29.441 29.700 -0.052 0.000 0.750 181 E HN 0.443 nan 8.360 nan 0.000 0.477 182 A N -0.167 122.194 122.820 -0.766 0.000 2.169 182 A HA 0.350 4.672 4.320 0.003 0.000 0.212 182 A C 1.791 179.155 177.584 -0.367 0.000 1.153 182 A CA 0.743 52.215 52.037 -0.941 0.000 0.756 182 A CB -0.384 17.293 19.000 -2.205 0.000 0.813 182 A HN 0.302 nan 8.150 nan 0.000 0.471 183 G N -2.725 105.951 108.800 -0.208 0.000 2.136 183 G HA2 -0.240 3.722 3.960 0.003 0.000 0.242 183 G HA3 -0.240 3.722 3.960 0.003 0.000 0.242 183 G C 0.316 175.313 174.900 0.161 0.000 0.989 183 G CA 0.383 45.490 45.100 0.011 0.000 0.682 183 G HN 0.445 nan 8.290 nan 0.000 0.522 184 W N 1.322 122.546 121.300 -0.126 0.000 3.077 184 W HA 0.129 4.791 4.660 0.003 0.000 0.245 184 W C 2.404 178.865 176.519 -0.097 0.000 1.316 184 W CA 0.720 57.994 57.345 -0.118 0.000 1.537 184 W CB -0.368 28.997 29.460 -0.159 0.000 1.131 184 W HN 0.711 nan 8.180 nan 0.000 0.695 185 Q N 0.457 120.331 119.800 0.123 0.000 2.234 185 Q HA -0.192 4.149 4.340 0.003 0.000 0.206 185 Q C 1.723 177.729 176.000 0.009 0.000 0.980 185 Q CA 2.070 57.903 55.803 0.050 0.000 0.869 185 Q CB -1.471 27.288 28.738 0.035 0.000 0.912 185 Q HN 0.331 nan 8.270 nan 0.000 0.436 186 S N 0.103 115.817 115.700 0.024 0.000 2.440 186 S HA -0.088 4.383 4.470 0.003 0.000 0.238 186 S C 1.791 176.345 174.600 -0.078 0.000 1.010 186 S CA 1.175 59.365 58.200 -0.017 0.000 0.972 186 S CB -0.317 62.891 63.200 0.012 0.000 0.774 186 S HN 0.425 nan 8.310 nan 0.000 0.501 187 M N 1.505 121.050 119.600 -0.092 0.000 2.371 187 M HA 0.298 4.779 4.480 0.003 0.000 0.246 187 M C -0.019 176.153 176.300 -0.214 0.000 1.103 187 M CA -0.098 55.103 55.300 -0.165 0.000 1.010 187 M CB 1.109 33.585 32.600 -0.206 0.000 1.457 187 M HN 0.407 nan 8.290 nan 0.000 0.486 188 V N -4.307 115.481 119.914 -0.210 0.000 2.962 188 V HA 0.398 4.520 4.120 0.003 0.000 0.313 188 V C 0.147 176.037 176.094 -0.339 0.000 1.099 188 V CA -0.715 61.438 62.300 -0.245 0.000 0.971 188 V CB 1.419 33.181 31.823 -0.102 0.000 1.028 188 V HN 0.247 nan 8.190 nan 0.000 0.430 189 H N 0.969 119.868 119.070 -0.284 0.000 2.403 189 H HA 0.369 4.927 4.556 0.003 0.000 0.298 189 H C 0.307 175.550 175.328 -0.142 0.000 1.059 189 H CA 1.530 57.373 56.048 -0.341 0.000 1.363 189 H CB 0.407 29.619 29.762 -0.918 0.000 1.410 189 H HN 0.766 nan 8.280 nan 0.000 0.528 190 E N 0.187 120.416 120.200 0.049 0.000 2.308 190 E HA 0.348 4.700 4.350 0.003 0.000 0.275 190 E C -1.351 175.389 176.600 0.234 0.000 0.890 190 E CA -0.617 55.915 56.400 0.220 0.000 0.754 190 E CB 3.397 33.371 29.700 0.457 0.000 1.207 190 E HN -0.153 nan 8.360 nan 0.000 0.426 191 V N 2.602 122.680 119.914 0.274 0.000 2.383 191 V HA 0.294 4.416 4.120 0.003 0.000 0.275 191 V C -1.021 175.340 176.094 0.445 0.000 1.036 191 V CA -0.513 61.947 62.300 0.267 0.000 0.889 191 V CB 0.250 32.160 31.823 0.146 0.000 0.985 191 V HN 0.571 nan 8.190 nan 0.000 0.459 192 W N 2.729 124.062 121.300 0.056 0.000 2.532 192 W HA 0.646 5.308 4.660 0.002 0.000 0.321 192 W C 0.205 176.752 176.519 0.048 0.000 1.037 192 W CA -0.701 56.681 57.345 0.063 0.000 1.220 192 W CB 1.773 31.282 29.460 0.083 0.000 1.361 192 W HN 0.387 nan 8.180 nan 0.000 0.468 193 T N 2.775 117.441 114.554 0.187 0.000 2.856 193 T HA 0.566 4.918 4.350 0.003 0.000 0.283 193 T C -0.709 174.050 174.700 0.098 0.000 1.008 193 T CA -0.600 61.572 62.100 0.120 0.000 0.997 193 T CB 1.639 70.548 68.868 0.069 0.000 0.992 193 T HN 0.005 nan 8.240 nan 0.000 0.454 194 V N 4.133 124.099 119.914 0.087 0.000 2.370 194 V HA 0.631 4.753 4.120 0.003 0.000 0.283 194 V C 0.095 176.208 176.094 0.033 0.000 1.023 194 V CA -0.712 61.629 62.300 0.068 0.000 0.857 194 V CB 1.094 32.962 31.823 0.075 0.000 0.985 194 V HN 0.787 nan 8.190 nan 0.000 0.443 195 V N 3.986 123.910 119.914 0.018 0.000 2.914 195 V HA 0.889 5.011 4.120 0.003 0.000 0.314 195 V C -0.600 175.467 176.094 -0.044 0.000 1.084 195 V CA -0.858 61.438 62.300 -0.008 0.000 0.963 195 V CB 1.902 33.723 31.823 -0.004 0.000 1.025 195 V HN 0.875 nan 8.190 nan 0.000 0.432 196 I N -1.094 119.439 120.570 -0.062 0.000 3.004 196 I HA 0.790 4.962 4.170 0.003 0.000 0.305 196 I C -2.988 173.075 176.117 -0.089 0.000 1.312 196 I CA -2.354 58.880 61.300 -0.110 0.000 0.992 196 I CB 1.885 39.818 38.000 -0.111 0.000 1.282 196 I HN 0.441 nan 8.210 nan 0.000 0.449 197 P HA 0.263 nan 4.420 nan 0.000 0.269 197 P C 0.737 178.002 177.300 -0.059 0.000 1.209 197 P CA 0.129 63.184 63.100 -0.076 0.000 0.776 197 P CB 0.771 32.418 31.700 -0.088 0.000 0.876 198 E N 1.032 121.207 120.200 -0.042 0.000 2.153 198 E HA -0.199 4.153 4.350 0.003 0.000 0.194 198 E C 1.637 178.216 176.600 -0.035 0.000 0.988 198 E CA 2.105 58.485 56.400 -0.034 0.000 0.811 198 E CB -1.774 27.911 29.700 -0.024 0.000 0.746 198 E HN 0.715 nan 8.360 nan 0.000 0.466 199 T N -1.187 113.345 114.554 -0.037 0.000 2.746 199 T HA -0.148 4.204 4.350 0.003 0.000 0.267 199 T C 2.039 176.714 174.700 -0.041 0.000 1.039 199 T CA 1.511 63.590 62.100 -0.035 0.000 1.142 199 T CB -0.121 68.727 68.868 -0.033 0.000 0.866 199 T HN 0.432 nan 8.240 nan 0.000 0.444 200 E N 2.156 122.324 120.200 -0.054 0.000 2.106 200 E HA 0.081 4.433 4.350 0.003 0.000 0.192 200 E C 2.324 178.893 176.600 -0.051 0.000 0.984 200 E CA 1.255 57.619 56.400 -0.059 0.000 0.806 200 E CB -0.870 28.779 29.700 -0.086 0.000 0.750 200 E HN 0.583 nan 8.360 nan 0.000 0.458 201 A N 0.192 122.982 122.820 -0.049 0.000 1.883 201 A HA -0.178 4.144 4.320 0.003 0.000 0.217 201 A C 2.501 180.063 177.584 -0.035 0.000 1.186 201 A CA 1.870 53.883 52.037 -0.040 0.000 0.624 201 A CB -0.935 18.043 19.000 -0.036 0.000 0.822 201 A HN 0.209 nan 8.150 nan 0.000 0.444 202 V N -0.191 119.703 119.914 -0.033 0.000 2.343 202 V HA -0.254 3.868 4.120 0.003 0.000 0.247 202 V C 2.632 178.708 176.094 -0.030 0.000 1.051 202 V CA 2.286 64.568 62.300 -0.030 0.000 1.036 202 V CB -0.828 30.979 31.823 -0.027 0.000 0.654 202 V HN 0.635 nan 8.190 nan 0.000 0.451 203 R N -0.082 120.400 120.500 -0.030 0.000 2.083 203 R HA -0.178 4.164 4.340 0.003 0.000 0.237 203 R C 2.585 178.869 176.300 -0.027 0.000 1.137 203 R CA 1.763 57.847 56.100 -0.027 0.000 0.951 203 R CB -0.176 30.107 30.300 -0.028 0.000 0.851 203 R HN 0.447 nan 8.270 nan 0.000 0.434 204 R N -0.082 120.400 120.500 -0.030 0.000 2.081 204 R HA -0.092 4.250 4.340 0.003 0.000 0.235 204 R C 2.350 178.634 176.300 -0.027 0.000 1.131 204 R CA 1.655 57.739 56.100 -0.027 0.000 0.960 204 R CB -0.332 29.951 30.300 -0.028 0.000 0.856 204 R HN 0.291 nan 8.270 nan 0.000 0.436 205 I N 0.108 120.659 120.570 -0.032 0.000 2.179 205 I HA -0.261 3.910 4.170 0.003 0.000 0.242 205 I C 2.281 178.375 176.117 -0.038 0.000 1.088 205 I CA 1.146 62.422 61.300 -0.039 0.000 1.357 205 I CB -0.276 37.696 38.000 -0.047 0.000 1.051 205 I HN -0.029 nan 8.210 nan 0.000 0.409 206 V N 0.770 120.664 119.914 -0.033 0.000 2.295 206 V HA -0.284 3.838 4.120 0.003 0.000 0.246 206 V C 2.372 178.452 176.094 -0.024 0.000 1.049 206 V CA 1.986 64.269 62.300 -0.029 0.000 1.024 206 V CB -0.640 31.168 31.823 -0.025 0.000 0.648 206 V HN 0.436 nan 8.190 nan 0.000 0.447 207 E N -0.166 120.022 120.200 -0.021 0.000 2.015 207 E HA -0.169 4.183 4.350 0.003 0.000 0.191 207 E C 2.463 179.054 176.600 -0.015 0.000 0.991 207 E CA 1.137 57.528 56.400 -0.016 0.000 0.802 207 E CB -0.189 29.503 29.700 -0.014 0.000 0.759 207 E HN 0.495 nan 8.360 nan 0.000 0.447 208 R N 0.490 120.980 120.500 -0.016 0.000 2.148 208 R HA -0.063 4.279 4.340 0.003 0.000 0.223 208 R C 1.032 177.324 176.300 -0.013 0.000 1.088 208 R CA 1.026 57.119 56.100 -0.012 0.000 0.985 208 R CB 0.138 30.432 30.300 -0.010 0.000 0.880 208 R HN 0.113 nan 8.270 nan 0.000 0.451 209 D N -1.041 119.346 120.400 -0.022 0.000 2.369 209 D HA 0.110 4.752 4.640 0.003 0.000 0.211 209 D C 0.672 176.955 176.300 -0.027 0.000 1.077 209 D CA 0.511 54.495 54.000 -0.027 0.000 0.842 209 D CB 0.863 41.635 40.800 -0.047 0.000 0.947 209 D HN 0.298 nan 8.370 nan 0.000 0.509 210 G N 1.307 110.093 108.800 -0.023 0.000 2.272 210 G HA2 -0.277 3.685 3.960 0.003 0.000 0.280 210 G HA3 -0.277 3.685 3.960 0.003 0.000 0.280 210 G C -0.143 174.741 174.900 -0.026 0.000 1.067 210 G CA -0.079 45.009 45.100 -0.020 0.000 0.902 210 G HN 0.205 nan 8.290 nan 0.000 0.500 211 L N 1.181 122.383 121.223 -0.035 0.000 2.343 211 L HA 0.661 5.003 4.340 0.003 0.000 0.275 211 L C 1.350 178.201 176.870 -0.031 0.000 1.056 211 L CA 0.179 54.993 54.840 -0.042 0.000 0.804 211 L CB 1.595 43.616 42.059 -0.063 0.000 1.203 211 L HN 0.498 nan 8.230 nan 0.000 0.440 212 S N 0.611 116.294 115.700 -0.028 0.000 2.579 212 S HA 0.041 4.513 4.470 0.003 0.000 0.275 212 S C 0.984 175.569 174.600 -0.024 0.000 1.345 212 S CA -0.232 57.956 58.200 -0.021 0.000 1.031 212 S CB 0.456 63.646 63.200 -0.016 0.000 0.892 212 S HN 0.717 nan 8.310 nan 0.000 0.529 213 E N 1.462 121.651 120.200 -0.019 0.000 2.204 213 E HA -0.137 4.215 4.350 0.003 0.000 0.195 213 E C 1.993 178.582 176.600 -0.019 0.000 0.990 213 E CA 1.139 57.527 56.400 -0.020 0.000 0.821 213 E CB -0.504 29.187 29.700 -0.016 0.000 0.750 213 E HN 0.841 nan 8.360 nan 0.000 0.477 214 A N 0.678 123.489 122.820 -0.016 0.000 1.929 214 A HA 0.048 4.370 4.320 0.003 0.000 0.216 214 A C 2.335 179.909 177.584 -0.017 0.000 1.176 214 A CA 1.288 53.318 52.037 -0.013 0.000 0.628 214 A CB -0.543 18.452 19.000 -0.008 0.000 0.816 214 A HN 0.379 nan 8.150 nan 0.000 0.444 215 A N -0.019 122.786 122.820 -0.024 0.000 1.930 215 A HA 0.203 4.525 4.320 0.003 0.000 0.217 215 A C 2.454 180.008 177.584 -0.051 0.000 1.175 215 A CA 1.893 53.908 52.037 -0.037 0.000 0.627 215 A CB -0.866 18.105 19.000 -0.047 0.000 0.815 215 A HN 0.930 nan 8.150 nan 0.000 0.443 216 A N -0.564 122.228 122.820 -0.046 0.000 1.873 216 A HA -0.189 4.132 4.320 0.003 0.000 0.215 216 A C 2.115 179.678 177.584 -0.035 0.000 1.186 216 A CA 1.637 53.645 52.037 -0.048 0.000 0.616 216 A CB -0.581 18.395 19.000 -0.041 0.000 0.823 216 A HN 0.618 nan 8.150 nan 0.000 0.442 217 Q N -0.629 119.156 119.800 -0.025 0.000 2.167 217 Q HA -0.109 4.233 4.340 0.003 0.000 0.202 217 Q C 2.376 178.370 176.000 -0.010 0.000 0.970 217 Q CA 1.389 57.182 55.803 -0.016 0.000 0.855 217 Q CB -0.231 28.500 28.738 -0.012 0.000 0.911 217 Q HN 0.675 nan 8.270 nan 0.000 0.438 218 S N 0.802 116.496 115.700 -0.010 0.000 2.370 218 S HA -0.254 4.217 4.470 0.003 0.000 0.226 218 S C 1.942 176.544 174.600 0.003 0.000 1.033 218 S CA 1.534 59.735 58.200 0.001 0.000 1.011 218 S CB -0.074 63.128 63.200 0.003 0.000 0.852 218 S HN 0.313 nan 8.310 nan 0.000 0.457 219 R N 0.275 120.763 120.500 -0.021 0.000 2.073 219 R HA 0.040 4.382 4.340 0.003 0.000 0.234 219 R C 2.400 178.699 176.300 -0.001 0.000 1.134 219 R CA 1.773 57.858 56.100 -0.025 0.000 0.952 219 R CB -0.465 29.788 30.300 -0.078 0.000 0.850 219 R HN 0.474 nan 8.270 nan 0.000 0.433 220 L N 0.303 121.521 121.223 -0.008 0.000 2.093 220 L HA -0.168 4.174 4.340 0.003 0.000 0.208 220 L C 2.584 179.459 176.870 0.008 0.000 1.085 220 L CA 1.076 55.915 54.840 -0.003 0.000 0.755 220 L CB -0.446 41.606 42.059 -0.010 0.000 0.904 220 L HN 0.343 nan 8.230 nan 0.000 0.435 221 Q N -0.252 119.554 119.800 0.009 0.000 2.224 221 Q HA -0.131 4.211 4.340 0.003 0.000 0.203 221 Q C 2.223 178.238 176.000 0.026 0.000 0.970 221 Q CA 1.603 57.414 55.803 0.015 0.000 0.865 221 Q CB -0.103 28.643 28.738 0.013 0.000 0.922 221 Q HN 0.560 nan 8.270 nan 0.000 0.445 222 S N -0.017 115.704 115.700 0.036 0.000 2.701 222 S HA 0.003 4.474 4.470 0.003 0.000 0.220 222 S C 0.512 175.149 174.600 0.062 0.000 0.954 222 S CA -0.281 57.952 58.200 0.055 0.000 0.936 222 S CB -0.057 63.189 63.200 0.077 0.000 0.777 222 S HN 0.356 nan 8.310 nan 0.000 0.518 223 Q N -0.548 119.278 119.800 0.045 0.000 2.553 223 Q HA 0.599 4.941 4.340 0.003 0.000 0.293 223 Q C -0.960 175.054 176.000 0.023 0.000 1.038 223 Q CA -1.227 54.600 55.803 0.040 0.000 0.777 223 Q CB 0.811 29.571 28.738 0.037 0.000 1.487 223 Q HN 0.194 nan 8.270 nan 0.000 0.426 224 M N 2.035 121.644 119.600 0.015 0.000 2.252 224 M HA 0.100 4.582 4.480 0.003 0.000 0.329 224 M C 0.338 176.642 176.300 0.006 0.000 1.101 224 M CA 0.157 55.462 55.300 0.008 0.000 1.117 224 M CB 0.622 33.222 32.600 0.001 0.000 1.563 224 M HN 0.847 nan 8.290 nan 0.000 0.445 225 S N 1.797 117.500 115.700 0.005 0.000 2.600 225 S HA 0.256 4.728 4.470 0.003 0.000 0.265 225 S C 1.237 175.838 174.600 0.001 0.000 1.325 225 S CA -0.475 57.727 58.200 0.002 0.000 1.002 225 S CB 1.062 64.263 63.200 0.002 0.000 0.921 225 S HN 0.865 nan 8.310 nan 0.000 0.554 226 G N 0.261 109.060 108.800 -0.002 0.000 2.440 226 G HA2 -0.272 3.690 3.960 0.003 0.000 0.218 226 G HA3 -0.272 3.690 3.960 0.003 0.000 0.218 226 G C 1.323 176.225 174.900 0.003 0.000 1.154 226 G CA 1.055 46.154 45.100 -0.001 0.000 0.767 226 G HN 0.849 nan 8.290 nan 0.000 0.552 227 Q N -0.305 119.497 119.800 0.002 0.000 2.084 227 Q HA -0.169 4.173 4.340 0.003 0.000 0.202 227 Q C 2.639 178.643 176.000 0.006 0.000 0.978 227 Q CA 1.655 57.461 55.803 0.004 0.000 0.844 227 Q CB -0.163 28.578 28.738 0.004 0.000 0.898 227 Q HN 0.617 nan 8.270 nan 0.000 0.426 228 Q N 0.116 119.919 119.800 0.006 0.000 2.096 228 Q HA -0.166 4.176 4.340 0.003 0.000 0.204 228 Q C 2.188 178.193 176.000 0.008 0.000 0.982 228 Q CA 1.683 57.490 55.803 0.007 0.000 0.850 228 Q CB -0.075 28.666 28.738 0.006 0.000 0.901 228 Q HN 0.413 nan 8.270 nan 0.000 0.422 229 L N -0.545 120.683 121.223 0.008 0.000 2.056 229 L HA -0.174 4.168 4.340 0.003 0.000 0.207 229 L C 2.303 179.184 176.870 0.017 0.000 1.078 229 L CA 0.713 55.560 54.840 0.013 0.000 0.749 229 L CB -0.467 41.600 42.059 0.013 0.000 0.901 229 L HN 0.114 nan 8.230 nan 0.000 0.433 230 V N -0.013 119.909 119.914 0.014 0.000 2.295 230 V HA -0.285 3.837 4.120 0.003 0.000 0.246 230 V C 2.356 178.457 176.094 0.012 0.000 1.049 230 V CA 1.848 64.155 62.300 0.012 0.000 1.024 230 V CB -0.489 31.340 31.823 0.009 0.000 0.648 230 V HN 0.460 nan 8.190 nan 0.000 0.447 231 E N -0.212 119.994 120.200 0.011 0.000 2.160 231 E HA -0.249 4.103 4.350 0.003 0.000 0.195 231 E C 1.817 178.427 176.600 0.016 0.000 0.991 231 E CA 1.148 57.555 56.400 0.012 0.000 0.810 231 E CB -0.102 29.604 29.700 0.011 0.000 0.742 231 E HN 0.685 nan 8.360 nan 0.000 0.466 232 Q N 0.180 119.991 119.800 0.019 0.000 2.201 232 Q HA 0.171 4.513 4.340 0.003 0.000 0.217 232 Q C -0.408 175.615 176.000 0.038 0.000 0.860 232 Q CA -0.216 55.602 55.803 0.025 0.000 0.984 232 Q CB 1.126 29.876 28.738 0.021 0.000 1.095 232 Q HN -0.047 nan 8.270 nan 0.000 0.477 233 S N 0.303 116.024 115.700 0.035 0.000 2.565 233 S HA 0.228 4.700 4.470 0.003 0.000 0.290 233 S C 0.366 174.988 174.600 0.037 0.000 1.150 233 S CA -0.674 57.554 58.200 0.047 0.000 1.058 233 S CB 1.300 64.517 63.200 0.030 0.000 1.032 233 S HN 0.277 nan 8.310 nan 0.000 0.510 234 N N 0.304 119.042 118.700 0.063 0.000 2.368 234 N HA 0.122 4.864 4.740 0.003 0.000 0.176 234 N C -0.442 175.012 175.510 -0.094 0.000 1.021 234 N CA 0.475 53.549 53.050 0.039 0.000 0.888 234 N CB 0.273 38.849 38.487 0.147 0.000 0.995 234 N HN 0.282 nan 8.380 nan 0.000 0.437 235 V N 0.759 120.534 119.914 -0.232 0.000 2.760 235 V HA 0.431 4.553 4.120 0.003 0.000 0.309 235 V C -0.878 175.028 176.094 -0.314 0.000 1.077 235 V CA -0.909 61.097 62.300 -0.489 0.000 0.910 235 V CB 2.507 33.522 31.823 -1.346 0.000 1.008 235 V HN -0.272 nan 8.190 nan 0.000 0.424 236 V N 5.636 125.420 119.914 -0.216 0.000 2.555 236 V HA 0.631 4.753 4.120 0.003 0.000 0.302 236 V C -0.391 175.664 176.094 -0.065 0.000 1.038 236 V CA -0.478 61.768 62.300 -0.091 0.000 0.887 236 V CB 1.792 33.595 31.823 -0.033 0.000 0.991 236 V HN 0.663 nan 8.190 nan 0.000 0.434 237 L N 2.544 123.771 121.223 0.007 0.000 2.309 237 L HA 0.820 5.162 4.340 0.003 0.000 0.261 237 L C -0.282 176.643 176.870 0.091 0.000 1.021 237 L CA -0.487 54.391 54.840 0.062 0.000 0.823 237 L CB 2.339 44.455 42.059 0.094 0.000 1.366 237 L HN 0.653 nan 8.230 nan 0.000 0.423 238 S N -1.198 114.586 115.700 0.141 0.000 2.540 238 S HA 0.396 4.868 4.470 0.003 0.000 0.275 238 S C 0.102 174.769 174.600 0.111 0.000 1.123 238 S CA -0.286 57.972 58.200 0.097 0.000 0.907 238 S CB 1.606 64.840 63.200 0.057 0.000 1.081 238 S HN 0.743 nan 8.310 nan 0.000 0.476 239 T N 2.723 117.288 114.554 0.019 0.000 3.206 239 T HA 0.148 4.500 4.350 0.003 0.000 0.253 239 T C 1.502 176.151 174.700 -0.086 0.000 1.042 239 T CA -0.101 62.010 62.100 0.017 0.000 0.931 239 T CB -0.090 68.784 68.868 0.010 0.000 1.029 239 T HN 0.415 nan 8.240 nan 0.000 0.564 240 L N 0.337 121.386 121.223 -0.290 0.000 2.083 240 L HA 0.249 4.591 4.340 0.003 0.000 0.209 240 L C 0.920 177.498 176.870 -0.487 0.000 1.083 240 L CA 1.073 55.567 54.840 -0.576 0.000 0.752 240 L CB -0.562 40.762 42.059 -1.225 0.000 0.899 240 L HN 0.433 nan 8.230 nan 0.000 0.433 241 W N 0.182 121.496 121.300 0.024 0.000 2.181 241 W HA 0.299 4.960 4.660 0.001 0.000 0.415 241 W C 0.852 177.394 176.519 0.038 0.000 1.689 241 W CA -0.063 57.299 57.345 0.029 0.000 1.859 241 W CB -0.299 29.180 29.460 0.031 0.000 1.425 241 W HN -0.070 nan 8.180 nan 0.000 0.713 242 E N -0.821 119.560 120.200 0.301 0.000 2.409 242 E HA -0.013 4.339 4.350 0.003 0.000 0.257 242 E C 1.041 177.763 176.600 0.204 0.000 1.150 242 E CA 0.355 56.875 56.400 0.200 0.000 0.942 242 E CB 1.161 30.966 29.700 0.175 0.000 0.979 242 E HN 0.418 nan 8.360 nan 0.000 0.447 243 S N 0.041 115.843 115.700 0.170 0.000 2.402 243 S HA -0.286 4.186 4.470 0.003 0.000 0.233 243 S C 1.685 176.316 174.600 0.051 0.000 1.030 243 S CA 1.931 60.187 58.200 0.093 0.000 1.003 243 S CB -0.901 62.319 63.200 0.033 0.000 0.813 243 S HN 0.728 nan 8.310 nan 0.000 0.477 244 H N -0.274 118.832 119.070 0.060 0.000 2.462 244 H HA 0.041 4.599 4.556 0.003 0.000 0.292 244 H C 2.198 177.557 175.328 0.052 0.000 1.049 244 H CA 1.465 57.541 56.048 0.046 0.000 1.334 244 H CB -0.048 29.735 29.762 0.035 0.000 1.404 244 H HN 0.343 nan 8.280 nan 0.000 0.544 245 V N 0.698 120.725 119.914 0.189 0.000 2.379 245 V HA -0.186 3.936 4.120 0.003 0.000 0.245 245 V C 2.393 178.568 176.094 0.136 0.000 1.044 245 V CA 1.861 64.239 62.300 0.130 0.000 1.036 245 V CB -0.596 31.312 31.823 0.141 0.000 0.664 245 V HN 0.446 nan 8.190 nan 0.000 0.453 246 T N -0.469 114.180 114.554 0.159 0.000 2.708 246 T HA -0.294 4.058 4.350 0.003 0.000 0.266 246 T C 1.939 176.691 174.700 0.087 0.000 1.037 246 T CA 1.939 64.120 62.100 0.136 0.000 1.146 246 T CB -0.264 68.672 68.868 0.113 0.000 0.865 246 T HN 0.400 nan 8.240 nan 0.000 0.435 247 Q N 1.272 121.101 119.800 0.048 0.000 2.061 247 Q HA -0.098 4.244 4.340 0.003 0.000 0.204 247 Q C 2.504 178.530 176.000 0.043 0.000 0.984 247 Q CA 2.091 57.904 55.803 0.017 0.000 0.846 247 Q CB -0.869 27.842 28.738 -0.044 0.000 0.902 247 Q HN 0.445 nan 8.270 nan 0.000 0.421 248 S N -0.815 114.918 115.700 0.055 0.000 2.370 248 S HA -0.248 4.223 4.470 0.003 0.000 0.226 248 S C 1.903 176.540 174.600 0.062 0.000 1.033 248 S CA 1.683 59.916 58.200 0.053 0.000 1.011 248 S CB -0.214 63.016 63.200 0.050 0.000 0.852 248 S HN 0.563 nan 8.310 nan 0.000 0.457 249 Q N -0.171 119.672 119.800 0.071 0.000 2.050 249 Q HA -0.071 4.271 4.340 0.003 0.000 0.202 249 Q C 2.320 178.380 176.000 0.100 0.000 0.980 249 Q CA 1.821 57.669 55.803 0.074 0.000 0.840 249 Q CB -0.256 28.538 28.738 0.094 0.000 0.898 249 Q HN 0.482 nan 8.270 nan 0.000 0.424 250 V N 1.118 121.107 119.914 0.125 0.000 2.343 250 V HA -0.259 3.863 4.120 0.003 0.000 0.247 250 V C 1.887 178.114 176.094 0.221 0.000 1.051 250 V CA 1.927 64.340 62.300 0.188 0.000 1.036 250 V CB -0.493 31.420 31.823 0.149 0.000 0.654 250 V HN 0.360 nan 8.190 nan 0.000 0.451 251 E N -0.033 120.253 120.200 0.144 0.000 2.077 251 E HA -0.238 4.114 4.350 0.003 0.000 0.193 251 E C 2.321 179.040 176.600 0.197 0.000 0.989 251 E CA 1.274 57.770 56.400 0.161 0.000 0.800 251 E CB -0.152 29.596 29.700 0.081 0.000 0.746 251 E HN 0.565 nan 8.360 nan 0.000 0.452 252 K N 0.531 121.008 120.400 0.128 0.000 2.026 252 K HA -0.146 4.176 4.320 0.003 0.000 0.208 252 K C 2.246 178.913 176.600 0.112 0.000 1.048 252 K CA 1.154 57.497 56.287 0.094 0.000 0.929 252 K CB -0.209 32.320 32.500 0.049 0.000 0.713 252 K HN 0.053 nan 8.250 nan 0.000 0.439 253 A N 1.579 124.472 122.820 0.122 0.000 1.892 253 A HA -0.225 4.097 4.320 0.003 0.000 0.218 253 A C 1.956 179.732 177.584 0.321 0.000 1.188 253 A CA 1.461 53.560 52.037 0.103 0.000 0.631 253 A CB -1.034 17.961 19.000 -0.009 0.000 0.822 253 A HN 0.648 nan 8.150 nan 0.000 0.447 254 W N 1.103 122.538 121.300 0.226 0.000 2.355 254 W HA -0.185 4.478 4.660 0.004 0.000 0.309 254 W C 1.634 178.223 176.519 0.116 0.000 1.206 254 W CA 1.906 59.378 57.345 0.210 0.000 1.284 254 W CB -0.409 29.135 29.460 0.141 0.000 1.145 254 W HN 0.404 nan 8.180 nan 0.000 0.502 255 N N 0.960 119.788 118.700 0.213 0.000 2.120 255 N HA -0.182 4.560 4.740 0.003 0.000 0.188 255 N C 1.912 177.407 175.510 -0.025 0.000 1.024 255 N CA 1.836 54.926 53.050 0.067 0.000 0.852 255 N CB -1.021 37.527 38.487 0.102 0.000 1.003 255 N HN 0.276 nan 8.380 nan 0.000 0.424 256 L N 0.183 121.408 121.223 0.004 0.000 2.093 256 L HA -0.099 4.243 4.340 0.003 0.000 0.208 256 L C 2.243 179.078 176.870 -0.059 0.000 1.085 256 L CA 0.389 55.215 54.840 -0.024 0.000 0.755 256 L CB -0.390 41.663 42.059 -0.010 0.000 0.904 256 L HN 0.120 nan 8.230 nan 0.000 0.435 257 L N -0.350 120.845 121.223 -0.047 0.000 1.990 257 L HA -0.263 4.078 4.340 0.003 0.000 0.213 257 L C 2.664 179.358 176.870 -0.293 0.000 1.072 257 L CA 1.864 56.638 54.840 -0.109 0.000 0.755 257 L CB -0.744 41.275 42.059 -0.066 0.000 0.889 257 L HN 0.238 nan 8.230 nan 0.000 0.432 258 Q N 0.238 119.809 119.800 -0.382 0.000 2.112 258 Q HA -0.252 4.090 4.340 0.003 0.000 0.206 258 Q C 2.225 178.083 176.000 -0.237 0.000 0.987 258 Q CA 2.015 57.595 55.803 -0.371 0.000 0.858 258 Q CB -0.400 28.133 28.738 -0.342 0.000 0.905 258 Q HN 0.624 nan 8.270 nan 0.000 0.420 259 K N 0.450 120.750 120.400 -0.168 0.000 2.365 259 K HA -0.090 4.232 4.320 0.003 0.000 0.199 259 K C 1.800 178.325 176.600 -0.126 0.000 1.045 259 K CA 0.916 57.132 56.287 -0.119 0.000 0.962 259 K CB 0.036 32.489 32.500 -0.077 0.000 0.759 259 K HN 0.207 nan 8.250 nan 0.000 0.469 260 R N 0.325 120.729 120.500 -0.160 0.000 2.397 260 R HA 0.200 4.542 4.340 0.003 0.000 0.241 260 R C 0.045 176.194 176.300 -0.253 0.000 0.914 260 R CA -0.248 55.761 56.100 -0.152 0.000 1.071 260 R CB -0.054 30.190 30.300 -0.092 0.000 1.116 260 R HN -0.055 nan 8.270 nan 0.000 0.524 261 L N 3.433 124.442 121.223 -0.357 0.000 2.456 261 L HA 0.238 4.580 4.340 0.003 0.000 0.272 261 L C -1.383 175.320 176.870 -0.279 0.000 1.189 261 L CA -1.756 52.789 54.840 -0.491 0.000 0.846 261 L CB 0.163 41.935 42.059 -0.479 0.000 1.111 261 L HN 0.147 nan 8.230 nan 0.000 0.475 262 P HA 0.000 nan 4.420 nan 0.000 0.216 262 P CA 0.000 63.033 63.100 -0.112 0.000 0.800 262 P CB 0.000 31.668 31.700 -0.053 0.000 0.726