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 1vjr_1_A DATA FIRST_RESID -1 DATA SEQUENCE HHVLDKIELF ILDXDGTFYL DDSLLPGSLE FLETLKEKNK RFVFFTNNSS DATA SEQUENCE LGAQDYVRKL RNXGVDVPDD AVVTSGEITA EHXLKRFGRC RIFLLGTPQL DATA SEQUENCE KKVFEAYGHV IDEENPDFVV LGFDKTLTYE RLKKACILLR KGKFYIATHP DATA SEQUENCE DINCPSKEGP VPDAGSIXAA IEASTGRKPD LIAGKPNPLV VDVISEKFGV DATA SEQUENCE PKERXAXVGD RLYTDVKLGK NAGIVSILVL TGETTPEDLE RAETKPDFVF DATA SEQUENCE KNLGELAKAV Q 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 -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.319 175.328 -0.015 0.000 0.993 -1 H CA 0.000 55.956 56.048 -0.154 0.000 1.023 -1 H CB 0.000 nan 29.762 nan 0.000 1.292 0 H N 1.244 120.345 119.070 0.051 0.000 2.923 0 H HA 0.348 4.904 4.556 -0.000 0.000 0.251 0 H C 1.671 177.025 175.328 0.043 0.000 1.741 0 H CA 0.381 56.461 56.048 0.053 0.000 1.387 0 H CB 0.857 30.645 29.762 0.043 0.000 1.740 0 H HN 0.542 nan 8.280 nan 0.000 0.544 1 V N 2.925 122.940 119.914 0.168 0.000 2.439 1 V HA -0.297 3.823 4.120 -0.000 0.000 0.253 1 V C 1.613 177.738 176.094 0.052 0.000 1.074 1 V CA 1.877 64.250 62.300 0.123 0.000 1.076 1 V CB -0.347 31.601 31.823 0.208 0.000 0.664 1 V HN 0.748 nan 8.190 nan 0.000 0.461 2 L N -0.484 120.736 121.223 -0.005 0.000 2.395 2 L HA -0.026 4.314 4.340 -0.000 0.000 0.218 2 L C 2.161 179.044 176.870 0.022 0.000 1.130 2 L CA 0.952 55.751 54.840 -0.067 0.000 0.826 2 L CB -0.647 41.319 42.059 -0.155 0.000 0.941 2 L HN 0.299 nan 8.230 nan 0.000 0.451 3 D N 1.107 121.539 120.400 0.054 0.000 2.182 3 D HA -0.208 4.432 4.640 -0.000 0.000 0.201 3 D C 2.055 178.372 176.300 0.028 0.000 0.986 3 D CA 1.200 55.235 54.000 0.059 0.000 0.847 3 D CB -0.005 40.840 40.800 0.075 0.000 0.942 3 D HN 0.464 nan 8.370 nan 0.000 0.467 4 K N 0.361 120.765 120.400 0.008 0.000 2.439 4 K HA -0.061 4.259 4.320 -0.000 0.000 0.197 4 K C 0.504 177.063 176.600 -0.069 0.000 1.041 4 K CA 0.212 56.488 56.287 -0.018 0.000 0.970 4 K CB 0.205 32.700 32.500 -0.008 0.000 0.773 4 K HN -0.019 nan 8.250 nan 0.000 0.479 5 I N 3.269 123.767 120.570 -0.120 0.000 2.517 5 I HA 0.004 4.174 4.170 -0.000 0.000 0.285 5 I C 1.002 176.952 176.117 -0.278 0.000 1.106 5 I CA 0.388 61.499 61.300 -0.314 0.000 1.402 5 I CB 0.897 38.505 38.000 -0.653 0.000 1.399 5 I HN 0.212 nan 8.210 nan 0.000 0.535 6 E N 4.322 124.375 120.200 -0.245 0.000 2.340 6 E HA 0.135 4.485 4.350 -0.000 0.000 0.198 6 E C -0.111 176.402 176.600 -0.144 0.000 0.961 6 E CA 0.273 56.593 56.400 -0.132 0.000 0.905 6 E CB 0.647 30.299 29.700 -0.080 0.000 0.884 6 E HN 0.419 nan 8.360 nan 0.000 0.491 7 L N 0.541 121.608 121.223 -0.261 0.000 2.406 7 L HA 0.419 4.759 4.340 -0.000 0.000 0.272 7 L C -1.556 175.149 176.870 -0.274 0.000 0.980 7 L CA -0.603 54.133 54.840 -0.173 0.000 0.831 7 L CB 1.004 42.993 42.059 -0.117 0.000 1.253 7 L HN -0.263 nan 8.230 nan 0.000 0.406 8 F N 5.772 125.734 119.950 0.020 0.000 2.411 8 F HA 0.536 5.063 4.527 -0.000 0.000 0.352 8 F C 0.275 176.107 175.800 0.054 0.000 1.123 8 F CA -0.493 57.552 58.000 0.076 0.000 1.044 8 F CB 1.159 40.277 39.000 0.196 0.000 1.135 8 F HN 0.256 nan 8.300 nan 0.000 0.461 9 I N 5.191 125.875 120.570 0.190 0.000 2.371 9 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 9 I C -0.546 175.680 176.117 0.180 0.000 1.028 9 I CA -0.324 61.065 61.300 0.149 0.000 1.345 9 I CB 0.732 38.789 38.000 0.094 0.000 1.407 9 I HN 0.390 nan 8.210 nan 0.000 0.501 10 L N 5.671 126.991 121.223 0.161 0.000 2.341 10 L HA 0.452 4.792 4.340 -0.000 0.000 0.278 10 L C -0.213 176.833 176.870 0.293 0.000 1.005 10 L CA -0.982 53.967 54.840 0.181 0.000 0.818 10 L CB 1.509 43.600 42.059 0.053 0.000 1.259 10 L HN 0.486 nan 8.230 nan 0.000 0.418 14 G N 2.127 110.779 108.800 -0.247 0.000 2.238 14 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 14 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 14 G C 0.866 175.715 174.900 -0.084 0.000 0.996 14 G CA 0.809 45.844 45.100 -0.108 0.000 0.632 14 G HN 0.552 nan 8.290 nan 0.000 0.503 15 T N -1.131 113.363 114.554 -0.099 0.000 3.221 15 T HA 0.334 4.684 4.350 -0.000 0.000 0.250 15 T C 1.560 176.268 174.700 0.012 0.000 0.988 15 T CA 1.008 63.092 62.100 -0.026 0.000 1.163 15 T CB 0.105 68.993 68.868 0.032 0.000 1.098 15 T HN 0.194 nan 8.240 nan 0.000 0.422 16 F N 1.715 121.604 119.950 -0.102 0.000 2.317 16 F HA 0.291 4.818 4.527 -0.000 0.000 0.293 16 F C 0.238 176.083 175.800 0.075 0.000 1.085 16 F CA 0.021 58.043 58.000 0.037 0.000 1.390 16 F CB 0.477 39.623 39.000 0.243 0.000 1.077 16 F HN 0.288 nan 8.300 nan 0.000 0.517 17 Y N -1.631 118.729 120.300 0.100 0.000 2.655 17 Y HA 0.637 5.187 4.550 -0.000 0.000 0.336 17 Y C -2.017 173.898 175.900 0.026 0.000 1.154 17 Y CA -2.412 55.701 58.100 0.021 0.000 1.055 17 Y CB 0.966 39.470 38.460 0.073 0.000 1.295 17 Y HN -0.224 nan 8.280 nan 0.000 0.465 18 L N 3.139 124.492 121.223 0.216 0.000 2.457 18 L HA 0.516 4.856 4.340 -0.000 0.000 0.266 18 L C -0.184 176.799 176.870 0.188 0.000 0.979 18 L CA 0.252 55.167 54.840 0.125 0.000 0.857 18 L CB 0.656 42.742 42.059 0.046 0.000 1.213 18 L HN 0.975 nan 8.230 nan 0.000 0.418 19 D N 2.146 122.680 120.400 0.223 0.000 4.635 19 D HA -0.267 4.373 4.640 -0.000 0.000 0.145 19 D C 0.404 176.822 176.300 0.196 0.000 0.678 19 D CA 2.080 56.189 54.000 0.183 0.000 1.200 19 D CB -0.519 40.340 40.800 0.099 0.000 0.687 19 D HN 0.767 nan 8.370 nan 0.000 0.557 20 D N 0.047 120.504 120.400 0.094 0.000 2.513 20 D HA 0.226 4.866 4.640 -0.000 0.000 0.222 20 D C -0.598 175.701 176.300 -0.001 0.000 1.210 20 D CA -0.008 53.992 54.000 0.000 0.000 0.825 20 D CB 0.152 40.945 40.800 -0.011 0.000 1.037 20 D HN 0.141 nan 8.370 nan 0.000 0.506 21 S N 0.542 116.282 115.700 0.067 0.000 2.502 21 S HA 0.457 4.927 4.470 -0.000 0.000 0.304 21 S C 0.208 174.866 174.600 0.096 0.000 1.097 21 S CA -0.740 57.491 58.200 0.052 0.000 1.045 21 S CB 1.921 65.142 63.200 0.035 0.000 1.019 21 S HN 0.159 nan 8.310 nan 0.000 0.481 22 L N 2.957 124.209 121.223 0.048 0.000 2.483 22 L HA 0.220 4.560 4.340 -0.000 0.000 0.276 22 L C 0.010 176.845 176.870 -0.058 0.000 1.213 22 L CA -0.110 54.729 54.840 -0.002 0.000 0.843 22 L CB -0.005 42.011 42.059 -0.072 0.000 1.107 22 L HN 0.448 nan 8.230 nan 0.000 0.487 23 L N 3.231 124.374 121.223 -0.133 0.000 2.421 23 L HA 0.365 4.705 4.340 -0.000 0.000 0.263 23 L C -1.997 174.782 176.870 -0.152 0.000 1.122 23 L CA -1.859 52.907 54.840 -0.123 0.000 0.804 23 L CB 0.877 42.859 42.059 -0.130 0.000 1.150 23 L HN 0.363 nan 8.230 nan 0.000 0.457 24 P HA 0.077 nan 4.420 nan 0.000 0.263 24 P C 0.547 177.777 177.300 -0.116 0.000 1.195 24 P CA 0.694 63.739 63.100 -0.091 0.000 0.762 24 P CB 0.634 32.298 31.700 -0.059 0.000 0.799 25 G N 2.457 111.191 108.800 -0.110 0.000 2.225 25 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.254 25 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.254 25 G C 1.534 176.359 174.900 -0.125 0.000 0.988 25 G CA 0.508 45.549 45.100 -0.099 0.000 0.625 25 G HN 0.436 nan 8.290 nan 0.000 0.527 26 S N 0.181 115.724 115.700 -0.262 0.000 2.353 26 S HA -0.035 4.435 4.470 -0.000 0.000 0.222 26 S C 2.388 176.872 174.600 -0.193 0.000 1.035 26 S CA 1.553 59.462 58.200 -0.485 0.000 1.025 26 S CB -0.277 62.196 63.200 -1.212 0.000 0.902 26 S HN 0.475 nan 8.310 nan 0.000 0.440 27 L N 0.882 122.023 121.223 -0.137 0.000 2.017 27 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 27 L C 2.733 179.609 176.870 0.011 0.000 1.073 27 L CA 1.455 56.300 54.840 0.009 0.000 0.745 27 L CB -0.545 41.513 42.059 -0.002 0.000 0.894 27 L HN 0.273 nan 8.230 nan 0.000 0.432 28 E N 0.231 120.423 120.200 -0.013 0.000 2.160 28 E HA -0.276 4.074 4.350 -0.000 0.000 0.195 28 E C 1.918 178.514 176.600 -0.007 0.000 0.991 28 E CA 1.300 57.690 56.400 -0.016 0.000 0.810 28 E CB -0.300 29.387 29.700 -0.022 0.000 0.742 28 E HN 0.338 nan 8.360 nan 0.000 0.466 29 F N 0.630 120.497 119.950 -0.138 0.000 2.069 29 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 29 F C 1.805 177.498 175.800 -0.178 0.000 1.113 29 F CA 1.563 59.453 58.000 -0.183 0.000 1.214 29 F CB -0.373 38.504 39.000 -0.204 0.000 0.978 29 F HN 0.045 nan 8.300 nan 0.000 0.474 30 L N -0.118 120.987 121.223 -0.197 0.000 2.046 30 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 30 L C 2.416 179.151 176.870 -0.225 0.000 1.077 30 L CA 1.816 56.459 54.840 -0.328 0.000 0.747 30 L CB -0.873 41.066 42.059 -0.201 0.000 0.896 30 L HN 0.173 nan 8.230 nan 0.000 0.432 31 E N 0.161 120.284 120.200 -0.129 0.000 2.106 31 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 31 E C 1.993 178.518 176.600 -0.126 0.000 0.984 31 E CA 1.698 58.044 56.400 -0.091 0.000 0.806 31 E CB -0.110 29.561 29.700 -0.047 0.000 0.750 31 E HN 0.258 nan 8.360 nan 0.000 0.458 32 T N 1.014 115.458 114.554 -0.183 0.000 2.708 32 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 32 T C 1.782 176.341 174.700 -0.236 0.000 1.037 32 T CA 1.393 63.373 62.100 -0.199 0.000 1.146 32 T CB -0.277 68.456 68.868 -0.224 0.000 0.865 32 T HN 0.143 nan 8.240 nan 0.000 0.435 33 L N 0.604 121.601 121.223 -0.376 0.000 2.012 33 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 33 L C 2.810 179.606 176.870 -0.123 0.000 1.073 33 L CA 1.509 56.177 54.840 -0.288 0.000 0.748 33 L CB -0.550 41.285 42.059 -0.373 0.000 0.891 33 L HN 0.225 nan 8.230 nan 0.000 0.431 34 K N 0.378 120.719 120.400 -0.099 0.000 2.026 34 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 34 K C 1.980 178.554 176.600 -0.043 0.000 1.048 34 K CA 1.624 57.885 56.287 -0.043 0.000 0.929 34 K CB 0.014 32.498 32.500 -0.026 0.000 0.713 34 K HN 0.294 nan 8.250 nan 0.000 0.439 35 E N 0.088 120.254 120.200 -0.056 0.000 2.153 35 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 35 E C 1.297 177.875 176.600 -0.037 0.000 0.988 35 E CA 1.065 57.439 56.400 -0.043 0.000 0.811 35 E CB 0.269 29.939 29.700 -0.049 0.000 0.746 35 E HN 0.075 nan 8.360 nan 0.000 0.466 36 K N 0.300 120.672 120.400 -0.046 0.000 2.387 36 K HA 0.076 4.396 4.320 -0.000 0.000 0.198 36 K C -0.284 176.305 176.600 -0.019 0.000 1.022 36 K CA 0.006 56.275 56.287 -0.030 0.000 1.128 36 K CB 0.188 32.669 32.500 -0.032 0.000 0.853 36 K HN 0.115 nan 8.250 nan 0.000 0.523 37 N N 1.588 120.274 118.700 -0.023 0.000 2.727 37 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 37 N C -0.880 174.621 175.510 -0.016 0.000 1.048 37 N CA 0.942 53.980 53.050 -0.020 0.000 0.714 37 N CB -0.643 37.834 38.487 -0.016 0.000 0.959 37 N HN 0.224 nan 8.380 nan 0.000 0.544 38 K N 0.116 120.510 120.400 -0.009 0.000 2.245 38 K HA 0.605 4.925 4.320 -0.000 0.000 0.234 38 K C 0.165 176.775 176.600 0.017 0.000 1.021 38 K CA -0.648 55.652 56.287 0.021 0.000 0.898 38 K CB 1.421 33.975 32.500 0.091 0.000 1.163 38 K HN 0.023 nan 8.250 nan 0.000 0.459 39 R N 0.524 121.049 120.500 0.041 0.000 2.837 39 R HA 0.493 4.833 4.340 -0.000 0.000 0.271 39 R C -1.276 175.071 176.300 0.079 0.000 0.993 39 R CA -0.811 55.261 56.100 -0.047 0.000 0.931 39 R CB 1.442 31.610 30.300 -0.221 0.000 1.206 39 R HN 0.544 nan 8.270 nan 0.000 0.474 40 F N -1.575 118.267 119.950 -0.180 0.000 2.643 40 F HA 0.806 5.333 4.527 -0.000 0.000 0.314 40 F C -1.445 174.165 175.800 -0.316 0.000 1.096 40 F CA -1.221 56.671 58.000 -0.179 0.000 0.953 40 F CB 1.471 40.332 39.000 -0.233 0.000 1.345 40 F HN 0.206 nan 8.300 nan 0.000 0.468 41 V N 2.524 122.326 119.914 -0.188 0.000 2.777 41 V HA 0.547 4.667 4.120 -0.000 0.000 0.306 41 V C -1.668 174.416 176.094 -0.017 0.000 1.112 41 V CA -0.831 61.352 62.300 -0.197 0.000 0.917 41 V CB 1.758 33.514 31.823 -0.113 0.000 1.018 41 V HN 0.727 nan 8.190 nan 0.000 0.426 42 F N 6.523 126.593 119.950 0.201 0.000 2.412 42 F HA 0.582 5.109 4.527 -0.000 0.000 0.348 42 F C -0.179 175.731 175.800 0.183 0.000 1.102 42 F CA -0.069 58.025 58.000 0.157 0.000 1.196 42 F CB 1.151 40.194 39.000 0.073 0.000 1.144 42 F HN 0.519 nan 8.300 nan 0.000 0.541 43 F N 2.168 122.244 119.950 0.210 0.000 2.565 43 F HA 0.594 5.121 4.527 -0.000 0.000 0.313 43 F C -0.545 175.263 175.800 0.014 0.000 1.091 43 F CA -0.398 57.658 58.000 0.092 0.000 0.915 43 F CB 1.905 40.950 39.000 0.076 0.000 1.208 43 F HN 0.391 nan 8.300 nan 0.000 0.453 44 T N 3.846 117.738 114.554 -1.102 0.000 2.909 44 T HA 0.275 4.625 4.350 -0.000 0.000 0.299 44 T C 0.129 174.167 174.700 -1.105 0.000 1.073 44 T CA -0.596 60.996 62.100 -0.847 0.000 0.999 44 T CB 1.304 69.784 68.868 -0.647 0.000 1.098 44 T HN 0.659 nan 8.240 nan 0.000 0.477 45 N N 2.698 121.089 118.700 -0.515 0.000 2.494 45 N HA 0.023 4.763 4.740 -0.000 0.000 0.182 45 N C 0.417 175.567 175.510 -0.599 0.000 1.076 45 N CA 0.196 53.015 53.050 -0.385 0.000 0.908 45 N CB -0.149 38.264 38.487 -0.124 0.000 0.967 45 N HN 0.533 nan 8.380 nan 0.000 0.449 46 N N 1.005 119.489 118.700 -0.361 0.000 2.421 46 N HA -0.015 4.725 4.740 -0.000 0.000 0.260 46 N C 0.067 175.606 175.510 0.050 0.000 1.173 46 N CA 0.104 53.102 53.050 -0.087 0.000 0.960 46 N CB 0.181 38.736 38.487 0.114 0.000 1.273 46 N HN 0.031 nan 8.380 nan 0.000 0.497 47 S N 0.854 116.603 115.700 0.082 0.000 2.679 47 S HA -0.025 4.445 4.470 -0.000 0.000 0.233 47 S C 1.432 176.160 174.600 0.213 0.000 0.951 47 S CA -0.118 58.192 58.200 0.184 0.000 0.973 47 S CB -0.377 62.968 63.200 0.242 0.000 0.778 47 S HN 0.468 nan 8.310 nan 0.000 0.477 48 S N 0.947 116.744 115.700 0.161 0.000 2.489 48 S HA 0.284 4.754 4.470 -0.000 0.000 0.228 48 S C 0.451 175.034 174.600 -0.028 0.000 0.995 48 S CA -0.165 58.018 58.200 -0.029 0.000 0.934 48 S CB -0.445 62.536 63.200 -0.365 0.000 0.771 48 S HN 0.564 nan 8.310 nan 0.000 0.522 49 L N -0.036 121.201 121.223 0.023 0.000 2.327 49 L HA 0.701 5.041 4.340 -0.000 0.000 0.258 49 L C 0.542 177.432 176.870 0.034 0.000 1.024 49 L CA -0.988 53.798 54.840 -0.091 0.000 0.825 49 L CB 1.823 43.629 42.059 -0.422 0.000 1.386 49 L HN 0.213 nan 8.230 nan 0.000 0.417 50 G N -0.563 108.231 108.800 -0.010 0.000 2.504 50 G HA2 0.440 4.400 3.960 -0.000 0.000 0.288 50 G HA3 0.440 4.400 3.960 -0.000 0.000 0.288 50 G C 0.843 175.830 174.900 0.144 0.000 1.182 50 G CA 0.212 45.359 45.100 0.079 0.000 0.894 50 G HN 0.835 nan 8.290 nan 0.000 0.521 51 A N 0.069 123.007 122.820 0.197 0.000 1.927 51 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 51 A C 2.309 179.996 177.584 0.171 0.000 1.185 51 A CA 2.025 54.203 52.037 0.235 0.000 0.639 51 A CB -0.410 18.691 19.000 0.168 0.000 0.820 51 A HN 0.522 nan 8.150 nan 0.000 0.451 52 Q N 0.017 119.868 119.800 0.084 0.000 2.224 52 Q HA -0.134 4.206 4.340 -0.000 0.000 0.203 52 Q C 1.484 177.476 176.000 -0.014 0.000 0.970 52 Q CA 1.431 57.258 55.803 0.039 0.000 0.865 52 Q CB -0.490 28.259 28.738 0.018 0.000 0.922 52 Q HN 0.704 nan 8.270 nan 0.000 0.445 53 D N -0.606 119.740 120.400 -0.090 0.000 2.144 53 D HA -0.149 4.491 4.640 -0.000 0.000 0.200 53 D C 1.624 177.772 176.300 -0.254 0.000 0.978 53 D CA 1.009 54.877 54.000 -0.221 0.000 0.833 53 D CB -0.090 40.489 40.800 -0.368 0.000 0.961 53 D HN 0.350 nan 8.370 nan 0.000 0.470 54 Y N 0.773 121.057 120.300 -0.027 0.000 2.337 54 Y HA -0.068 4.482 4.550 -0.000 0.000 0.293 54 Y C 2.529 178.391 175.900 -0.064 0.000 1.123 54 Y CA 0.081 58.152 58.100 -0.048 0.000 1.201 54 Y CB -0.563 37.876 38.460 -0.035 0.000 1.011 54 Y HN -0.201 nan 8.280 nan 0.000 0.545 55 V N 0.186 120.170 119.914 0.117 0.000 2.295 55 V HA -0.322 3.798 4.120 -0.000 0.000 0.246 55 V C 2.511 178.616 176.094 0.017 0.000 1.049 55 V CA 2.098 64.441 62.300 0.071 0.000 1.024 55 V CB -0.525 31.345 31.823 0.079 0.000 0.648 55 V HN 0.293 nan 8.190 nan 0.000 0.447 56 R N -0.053 120.442 120.500 -0.009 0.000 2.083 56 R HA -0.220 4.119 4.340 -0.000 0.000 0.237 56 R C 2.485 178.749 176.300 -0.060 0.000 1.137 56 R CA 2.056 58.135 56.100 -0.035 0.000 0.951 56 R CB -0.274 29.994 30.300 -0.053 0.000 0.851 56 R HN 0.459 nan 8.270 nan 0.000 0.434 57 K N 0.479 120.830 120.400 -0.083 0.000 2.032 57 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 57 K C 2.118 178.619 176.600 -0.165 0.000 1.048 57 K CA 1.521 57.731 56.287 -0.129 0.000 0.927 57 K CB -0.136 32.282 32.500 -0.137 0.000 0.712 57 K HN 0.161 nan 8.250 nan 0.000 0.441 58 L N 0.510 121.643 121.223 -0.149 0.000 2.012 58 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 58 L C 2.687 179.527 176.870 -0.050 0.000 1.073 58 L CA 1.546 56.306 54.840 -0.133 0.000 0.748 58 L CB -0.422 41.567 42.059 -0.117 0.000 0.891 58 L HN 0.178 nan 8.230 nan 0.000 0.431 59 R N -0.094 120.392 120.500 -0.024 0.000 2.105 59 R HA -0.111 4.229 4.340 -0.000 0.000 0.239 59 R C 0.930 177.220 176.300 -0.016 0.000 1.135 59 R CA 0.854 56.953 56.100 -0.002 0.000 0.967 59 R CB -0.478 29.825 30.300 0.005 0.000 0.861 59 R HN 0.466 nan 8.270 nan 0.000 0.442 63 V N 1.445 121.408 119.914 0.081 0.000 2.311 63 V HA 0.371 4.491 4.120 -0.000 0.000 0.275 63 V C -0.677 175.478 176.094 0.102 0.000 1.022 63 V CA -0.807 61.571 62.300 0.129 0.000 0.830 63 V CB 1.428 33.372 31.823 0.203 0.000 1.012 63 V HN 0.236 nan 8.190 nan 0.000 0.452 64 D N 4.636 125.095 120.400 0.098 0.000 2.352 64 D HA 0.408 5.048 4.640 -0.000 0.000 0.245 64 D C -0.225 176.148 176.300 0.123 0.000 1.224 64 D CA 0.151 54.204 54.000 0.087 0.000 0.879 64 D CB 1.188 42.027 40.800 0.065 0.000 1.057 64 D HN 0.477 nan 8.370 nan 0.000 0.491 65 V N 2.242 122.234 119.914 0.130 0.000 2.769 65 V HA 0.766 4.886 4.120 -0.000 0.000 0.312 65 V C -2.404 173.754 176.094 0.106 0.000 1.061 65 V CA -1.932 60.472 62.300 0.173 0.000 0.931 65 V CB 1.623 33.608 31.823 0.270 0.000 1.010 65 V HN 0.330 nan 8.190 nan 0.000 0.433 66 P HA 0.257 nan 4.420 nan 0.000 0.273 66 P C -0.169 177.166 177.300 0.058 0.000 1.250 66 P CA -0.013 63.113 63.100 0.043 0.000 0.793 66 P CB 0.791 32.495 31.700 0.008 0.000 1.011 67 D N -0.077 120.353 120.400 0.050 0.000 2.218 67 D HA -0.143 4.497 4.640 -0.000 0.000 0.204 67 D C 1.076 177.425 176.300 0.082 0.000 0.976 67 D CA 1.363 55.399 54.000 0.061 0.000 0.853 67 D CB -0.430 40.396 40.800 0.043 0.000 0.939 67 D HN 0.536 nan 8.370 nan 0.000 0.481 68 D N -0.265 120.183 120.400 0.080 0.000 2.328 68 D HA 0.114 4.754 4.640 -0.000 0.000 0.221 68 D C 1.419 177.795 176.300 0.127 0.000 1.072 68 D CA 0.037 54.111 54.000 0.123 0.000 0.850 68 D CB -0.197 40.693 40.800 0.149 0.000 0.922 68 D HN 0.052 nan 8.370 nan 0.000 0.516 69 A N 0.038 122.904 122.820 0.078 0.000 2.167 69 A HA 0.243 4.562 4.320 -0.000 0.000 0.214 69 A C 0.825 178.543 177.584 0.223 0.000 1.151 69 A CA 0.209 52.271 52.037 0.041 0.000 0.735 69 A CB 0.141 19.197 19.000 0.094 0.000 0.802 69 A HN 0.162 nan 8.150 nan 0.000 0.467 70 V N 0.009 120.067 119.914 0.240 0.000 2.628 70 V HA 0.542 4.662 4.120 -0.000 0.000 0.306 70 V C -0.670 175.555 176.094 0.217 0.000 1.045 70 V CA -0.609 61.848 62.300 0.262 0.000 0.905 70 V CB 1.755 33.709 31.823 0.219 0.000 0.997 70 V HN 0.017 nan 8.190 nan 0.000 0.436 71 V N 2.867 122.911 119.914 0.218 0.000 2.789 71 V HA 0.768 4.888 4.120 -0.000 0.000 0.311 71 V C 0.052 176.150 176.094 0.006 0.000 1.073 71 V CA -0.361 62.072 62.300 0.223 0.000 0.921 71 V CB 2.423 34.477 31.823 0.386 0.000 1.009 71 V HN 1.065 nan 8.190 nan 0.000 0.426 72 T N -0.865 113.664 114.554 -0.041 0.000 2.910 72 T HA 0.371 4.721 4.350 -0.000 0.000 0.287 72 T C 1.225 175.888 174.700 -0.062 0.000 1.050 72 T CA 0.152 62.057 62.100 -0.324 0.000 1.011 72 T CB 1.702 70.481 68.868 -0.148 0.000 1.195 72 T HN 0.805 nan 8.240 nan 0.000 0.540 73 S N -0.086 115.543 115.700 -0.118 0.000 2.419 73 S HA 0.012 4.482 4.470 -0.000 0.000 0.235 73 S C 2.209 176.883 174.600 0.124 0.000 1.019 73 S CA 1.116 59.414 58.200 0.163 0.000 0.982 73 S CB -1.405 61.890 63.200 0.157 0.000 0.789 73 S HN 1.101 nan 8.310 nan 0.000 0.490 74 G N 1.858 110.701 108.800 0.071 0.000 2.433 74 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 74 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 74 G C 1.338 176.119 174.900 -0.197 0.000 1.186 74 G CA 0.910 46.021 45.100 0.019 0.000 0.779 74 G HN 0.572 nan 8.290 nan 0.000 0.543 75 E N 0.349 120.490 120.200 -0.098 0.000 2.110 75 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 75 E C 2.532 179.007 176.600 -0.209 0.000 0.988 75 E CA 0.450 56.757 56.400 -0.155 0.000 0.804 75 E CB -0.143 29.605 29.700 0.080 0.000 0.745 75 E HN 0.317 nan 8.360 nan 0.000 0.458 76 I N 0.978 121.532 120.570 -0.025 0.000 2.163 76 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 76 I C 1.988 178.076 176.117 -0.047 0.000 1.085 76 I CA 1.581 62.883 61.300 0.003 0.000 1.347 76 I CB -1.426 36.645 38.000 0.119 0.000 1.044 76 I HN 0.163 nan 8.210 nan 0.000 0.408 77 T N 1.310 115.846 114.554 -0.030 0.000 2.708 77 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 77 T C 2.046 176.681 174.700 -0.107 0.000 1.037 77 T CA 1.590 63.712 62.100 0.037 0.000 1.146 77 T CB -0.336 68.658 68.868 0.210 0.000 0.865 77 T HN 0.452 nan 8.240 nan 0.000 0.435 78 A N 1.242 123.740 122.820 -0.536 0.000 1.930 78 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 78 A C 2.213 179.487 177.584 -0.517 0.000 1.175 78 A CA 1.860 53.489 52.037 -0.681 0.000 0.627 78 A CB -0.570 17.716 19.000 -1.190 0.000 0.815 78 A HN 0.627 nan 8.150 nan 0.000 0.443 79 E N -0.823 118.926 120.200 -0.751 0.000 2.072 79 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 79 E C 1.015 177.547 176.600 -0.113 0.000 0.985 79 E CA 0.524 56.674 56.400 -0.418 0.000 0.801 79 E CB -0.207 29.331 29.700 -0.271 0.000 0.750 79 E HN 0.755 nan 8.360 nan 0.000 0.452 83 K N -0.002 120.318 120.400 -0.134 0.000 2.026 83 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 83 K C 1.740 178.173 176.600 -0.279 0.000 1.048 83 K CA 1.648 57.823 56.287 -0.186 0.000 0.929 83 K CB 0.083 32.460 32.500 -0.206 0.000 0.713 83 K HN 0.165 nan 8.250 nan 0.000 0.439 84 R N -0.761 119.418 120.500 -0.534 0.000 2.173 84 R HA 0.038 4.378 4.340 -0.000 0.000 0.208 84 R C 1.487 177.448 176.300 -0.565 0.000 1.035 84 R CA 0.839 56.507 56.100 -0.720 0.000 1.004 84 R CB 0.037 29.562 30.300 -1.292 0.000 0.917 84 R HN 0.251 nan 8.270 nan 0.000 0.462 85 F N -1.044 118.858 119.950 -0.080 0.000 2.767 85 F HA 0.394 4.921 4.527 -0.000 0.000 0.323 85 F C 1.338 177.156 175.800 0.029 0.000 1.091 85 F CA -0.023 57.968 58.000 -0.015 0.000 1.192 85 F CB 0.006 39.000 39.000 -0.010 0.000 1.056 85 F HN 0.151 nan 8.300 nan 0.000 0.571 86 G N 1.420 110.309 108.800 0.147 0.000 2.593 86 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.237 86 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.237 86 G C -0.148 174.873 174.900 0.203 0.000 1.312 86 G CA -0.850 44.328 45.100 0.131 0.000 0.896 86 G HN 0.228 nan 8.290 nan 0.000 0.574 87 R N -0.480 120.115 120.500 0.159 0.000 2.267 87 R HA 0.451 4.791 4.340 -0.000 0.000 0.319 87 R C -0.242 176.230 176.300 0.287 0.000 1.067 87 R CA 0.029 56.249 56.100 0.199 0.000 0.936 87 R CB 0.401 30.757 30.300 0.094 0.000 1.006 87 R HN 0.553 nan 8.270 nan 0.000 0.452 88 C N 2.680 122.254 119.300 0.457 0.000 2.435 88 C HA 0.438 4.898 4.460 -0.000 0.000 0.333 88 C C 0.427 175.554 174.990 0.229 0.000 1.202 88 C CA -1.019 58.143 59.018 0.241 0.000 1.830 88 C CB 1.308 28.946 27.740 -0.170 0.000 2.326 88 C HN 0.732 nan 8.230 nan 0.000 0.507 89 R N 2.569 123.213 120.500 0.240 0.000 2.221 89 R HA 0.662 5.002 4.340 -0.000 0.000 0.327 89 R C -0.492 175.952 176.300 0.241 0.000 1.033 89 R CA 0.076 56.296 56.100 0.200 0.000 0.887 89 R CB 0.456 30.852 30.300 0.160 0.000 1.057 89 R HN 0.826 nan 8.270 nan 0.000 0.455 90 I N -0.885 119.780 120.570 0.158 0.000 2.730 90 I HA 0.522 4.692 4.170 -0.000 0.000 0.298 90 I C -1.091 175.097 176.117 0.119 0.000 1.089 90 I CA -1.236 60.149 61.300 0.142 0.000 1.041 90 I CB 1.960 39.939 38.000 -0.035 0.000 1.235 90 I HN 0.369 nan 8.210 nan 0.000 0.423 91 F N 6.469 126.425 119.950 0.009 0.000 2.405 91 F HA 0.645 5.172 4.527 -0.000 0.000 0.355 91 F C -1.156 174.607 175.800 -0.063 0.000 1.121 91 F CA -0.744 57.241 58.000 -0.025 0.000 1.112 91 F CB 1.482 40.466 39.000 -0.028 0.000 1.126 91 F HN 0.524 nan 8.300 nan 0.000 0.481 92 L N 7.454 128.384 121.223 -0.487 0.000 2.305 92 L HA 0.514 4.854 4.340 -0.000 0.000 0.284 92 L C -1.491 175.184 176.870 -0.325 0.000 1.013 92 L CA -0.537 54.105 54.840 -0.330 0.000 0.819 92 L CB 1.217 43.077 42.059 -0.332 0.000 1.227 92 L HN 0.565 nan 8.230 nan 0.000 0.417 93 L N 6.390 127.569 121.223 -0.073 0.000 2.328 93 L HA 0.777 5.117 4.340 -0.000 0.000 0.280 93 L C 0.572 177.463 176.870 0.034 0.000 1.111 93 L CA 0.285 55.130 54.840 0.010 0.000 0.909 93 L CB 0.400 42.534 42.059 0.126 0.000 1.277 93 L HN 0.768 nan 8.230 nan 0.000 0.433 94 G N -0.052 108.748 108.800 0.000 0.000 2.646 94 G HA2 0.538 4.498 3.960 -0.000 0.000 0.291 94 G HA3 0.538 4.498 3.960 -0.000 0.000 0.291 94 G C -0.617 174.299 174.900 0.026 0.000 1.445 94 G CA -0.398 44.734 45.100 0.054 0.000 0.814 94 G HN 0.297 nan 8.290 nan 0.000 0.495 95 T N -0.680 113.898 114.554 0.039 0.000 2.802 95 T HA 0.376 4.726 4.350 -0.000 0.000 0.305 95 T C -1.380 173.331 174.700 0.018 0.000 1.053 95 T CA -0.776 61.328 62.100 0.008 0.000 1.058 95 T CB 1.500 70.358 68.868 -0.017 0.000 0.988 95 T HN 0.138 nan 8.240 nan 0.000 0.539 96 P HA -0.112 nan 4.420 nan 0.000 0.216 96 P C 1.554 178.871 177.300 0.029 0.000 1.150 96 P CA 1.142 64.248 63.100 0.010 0.000 0.843 96 P CB -0.021 31.677 31.700 -0.005 0.000 0.787 97 Q N -0.973 118.838 119.800 0.019 0.000 2.084 97 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 97 Q C 2.089 178.139 176.000 0.085 0.000 0.978 97 Q CA 1.083 56.903 55.803 0.028 0.000 0.844 97 Q CB -1.309 27.422 28.738 -0.013 0.000 0.898 97 Q HN 0.154 nan 8.270 nan 0.000 0.426 98 L N 0.899 122.192 121.223 0.117 0.000 2.083 98 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 98 L C 2.038 179.091 176.870 0.305 0.000 1.083 98 L CA 1.825 56.800 54.840 0.224 0.000 0.752 98 L CB -0.451 41.760 42.059 0.254 0.000 0.899 98 L HN 0.117 nan 8.230 nan 0.000 0.433 99 K N -0.380 120.133 120.400 0.189 0.000 2.032 99 K HA -0.248 4.072 4.320 -0.000 0.000 0.209 99 K C 2.146 178.867 176.600 0.202 0.000 1.048 99 K CA 1.827 58.219 56.287 0.176 0.000 0.927 99 K CB -0.067 32.474 32.500 0.069 0.000 0.712 99 K HN 0.307 nan 8.250 nan 0.000 0.441 100 K N 0.189 120.671 120.400 0.138 0.000 2.103 100 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 100 K C 2.014 178.701 176.600 0.145 0.000 1.048 100 K CA 1.479 57.834 56.287 0.113 0.000 0.930 100 K CB -0.091 32.449 32.500 0.065 0.000 0.716 100 K HN 0.005 nan 8.250 nan 0.000 0.444 101 V N 0.831 120.847 119.914 0.169 0.000 2.255 101 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 101 V C 1.989 178.200 176.094 0.195 0.000 1.051 101 V CA 1.866 64.257 62.300 0.153 0.000 1.018 101 V CB -0.561 31.311 31.823 0.082 0.000 0.641 101 V HN 0.173 nan 8.190 nan 0.000 0.445 102 F N 0.471 120.554 119.950 0.223 0.000 2.171 102 F HA -0.130 4.397 4.527 -0.000 0.000 0.300 102 F C 2.471 178.437 175.800 0.277 0.000 1.090 102 F CA 1.713 59.890 58.000 0.294 0.000 1.293 102 F CB -0.410 38.712 39.000 0.203 0.000 1.013 102 F HN 0.211 nan 8.300 nan 0.000 0.486 103 E N -0.174 120.224 120.200 0.329 0.000 2.208 103 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 103 E C 2.299 178.958 176.600 0.098 0.000 0.988 103 E CA 0.757 57.271 56.400 0.190 0.000 0.828 103 E CB -0.257 29.523 29.700 0.132 0.000 0.763 103 E HN 0.375 nan 8.360 nan 0.000 0.478 104 A N 0.362 123.233 122.820 0.084 0.000 2.014 104 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 104 A C 1.218 178.678 177.584 -0.206 0.000 1.163 104 A CA 0.846 52.843 52.037 -0.065 0.000 0.652 104 A CB -0.401 18.540 19.000 -0.099 0.000 0.808 104 A HN 0.252 nan 8.150 nan 0.000 0.449 105 Y N -0.499 119.740 120.300 -0.102 0.000 2.462 105 Y HA 0.336 4.886 4.550 -0.000 0.000 0.293 105 Y C 1.775 177.444 175.900 -0.385 0.000 1.195 105 Y CA 0.291 58.254 58.100 -0.229 0.000 1.276 105 Y CB -0.083 38.229 38.460 -0.247 0.000 1.082 105 Y HN 0.433 nan 8.280 nan 0.000 0.514 106 G N -0.635 108.089 108.800 -0.126 0.000 2.159 106 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.256 106 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.256 106 G C 0.056 174.911 174.900 -0.074 0.000 0.977 106 G CA -0.033 45.002 45.100 -0.108 0.000 0.652 106 G HN 0.403 nan 8.290 nan 0.000 0.531 107 H N -0.611 118.559 119.070 0.167 0.000 2.607 107 H HA 0.553 5.109 4.556 -0.000 0.000 0.367 107 H C 0.188 175.596 175.328 0.135 0.000 1.181 107 H CA 0.207 56.353 56.048 0.164 0.000 1.402 107 H CB 1.523 31.435 29.762 0.249 0.000 1.474 107 H HN 0.115 nan 8.280 nan 0.000 0.596 108 V N 3.429 123.487 119.914 0.240 0.000 2.540 108 V HA 0.133 4.253 4.120 -0.000 0.000 0.302 108 V C 0.154 176.317 176.094 0.114 0.000 1.035 108 V CA -0.763 61.625 62.300 0.147 0.000 0.873 108 V CB 1.865 33.755 31.823 0.113 0.000 0.992 108 V HN 0.433 nan 8.190 nan 0.000 0.428 109 I N 4.390 125.003 120.570 0.072 0.000 2.379 109 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 109 I C 0.006 176.142 176.117 0.033 0.000 1.063 109 I CA 0.596 61.908 61.300 0.021 0.000 1.351 109 I CB 0.518 38.498 38.000 -0.032 0.000 1.410 109 I HN 0.536 nan 8.210 nan 0.000 0.505 110 D N 6.029 126.463 120.400 0.055 0.000 2.476 110 D HA 0.213 4.853 4.640 -0.000 0.000 0.251 110 D C 0.452 176.821 176.300 0.116 0.000 1.291 110 D CA -0.282 53.763 54.000 0.075 0.000 0.939 110 D CB 1.079 41.931 40.800 0.086 0.000 1.221 110 D HN 0.544 nan 8.370 nan 0.000 0.567 111 E N 1.624 121.896 120.200 0.122 0.000 2.371 111 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 111 E C 0.710 177.424 176.600 0.190 0.000 1.012 111 E CA 0.344 56.900 56.400 0.261 0.000 0.860 111 E CB 0.760 30.598 29.700 0.231 0.000 0.811 111 E HN 0.341 nan 8.360 nan 0.000 0.502 112 E N 1.403 121.668 120.200 0.108 0.000 2.021 112 E HA -0.033 4.317 4.350 -0.000 0.000 0.189 112 E C 0.025 176.653 176.600 0.048 0.000 0.980 112 E CA 1.057 57.495 56.400 0.064 0.000 0.803 112 E CB 0.196 29.925 29.700 0.049 0.000 0.766 112 E HN 0.049 nan 8.360 nan 0.000 0.449 113 N N 0.838 119.570 118.700 0.055 0.000 2.757 113 N HA 0.228 4.968 4.740 -0.000 0.000 0.296 113 N C -2.705 172.840 175.510 0.058 0.000 1.874 113 N CA -0.970 52.104 53.050 0.040 0.000 0.885 113 N CB 1.747 40.252 38.487 0.030 0.000 1.242 113 N HN 0.105 nan 8.380 nan 0.000 0.488 114 P HA 0.192 nan 4.420 nan 0.000 0.276 114 P C -0.353 176.976 177.300 0.049 0.000 1.252 114 P CA -0.062 63.105 63.100 0.110 0.000 0.802 114 P CB 1.717 33.516 31.700 0.165 0.000 1.035 115 D N -0.437 120.004 120.400 0.068 0.000 2.417 115 D HA 0.157 4.797 4.640 -0.000 0.000 0.207 115 D C -0.084 175.941 176.300 -0.459 0.000 1.075 115 D CA 0.823 54.709 54.000 -0.190 0.000 0.851 115 D CB 0.202 40.846 40.800 -0.259 0.000 0.976 115 D HN 0.280 nan 8.370 nan 0.000 0.505 116 F N 0.489 120.465 119.950 0.044 0.000 2.551 116 F HA 0.353 4.880 4.527 -0.000 0.000 0.316 116 F C -0.002 175.856 175.800 0.097 0.000 1.089 116 F CA -1.103 56.953 58.000 0.095 0.000 0.915 116 F CB 1.994 41.042 39.000 0.081 0.000 1.186 116 F HN -0.438 nan 8.300 nan 0.000 0.456 117 V N 3.903 123.979 119.914 0.271 0.000 2.370 117 V HA 0.497 4.617 4.120 -0.000 0.000 0.279 117 V C -0.576 175.694 176.094 0.294 0.000 1.029 117 V CA -0.688 61.743 62.300 0.219 0.000 0.870 117 V CB 1.460 33.275 31.823 -0.013 0.000 0.984 117 V HN 0.527 nan 8.190 nan 0.000 0.451 118 V N 6.652 126.689 119.914 0.205 0.000 2.378 118 V HA 0.457 4.577 4.120 -0.000 0.000 0.288 118 V C -0.423 175.739 176.094 0.113 0.000 1.016 118 V CA -0.603 61.764 62.300 0.111 0.000 0.840 118 V CB 1.639 33.350 31.823 -0.187 0.000 0.994 118 V HN 0.674 nan 8.190 nan 0.000 0.431 119 L N 5.353 126.691 121.223 0.191 0.000 2.287 119 L HA 0.950 5.290 4.340 -0.000 0.000 0.287 119 L C 0.372 177.344 176.870 0.170 0.000 1.022 119 L CA 0.564 55.513 54.840 0.181 0.000 0.814 119 L CB 1.167 43.372 42.059 0.243 0.000 1.217 119 L HN 0.668 nan 8.230 nan 0.000 0.420 120 G N 3.028 111.946 108.800 0.195 0.000 3.075 120 G HA2 0.255 4.215 3.960 -0.000 0.000 0.253 120 G HA3 0.255 4.215 3.960 -0.000 0.000 0.253 120 G C -0.934 174.191 174.900 0.375 0.000 1.353 120 G CA -0.641 44.642 45.100 0.305 0.000 1.051 120 G HN 0.440 nan 8.290 nan 0.000 0.553 121 F N 2.036 122.178 119.950 0.320 0.000 2.662 121 F HA 0.246 4.773 4.527 0.000 0.000 0.343 121 F C 0.237 176.126 175.800 0.148 0.000 1.302 121 F CA -1.758 56.391 58.000 0.248 0.000 1.142 121 F CB -0.399 38.762 39.000 0.269 0.000 1.524 121 F HN 0.166 nan 8.300 nan 0.000 0.668 122 D N 4.477 125.137 120.400 0.434 0.000 2.508 122 D HA 0.042 4.682 4.640 -0.000 0.000 0.224 122 D C 1.070 177.460 176.300 0.151 0.000 1.171 122 D CA 0.118 54.244 54.000 0.210 0.000 1.006 122 D CB 0.320 41.212 40.800 0.153 0.000 1.073 122 D HN 0.501 nan 8.370 nan 0.000 0.513 123 K N 0.245 120.643 120.400 -0.005 0.000 2.515 123 K HA -0.054 4.266 4.320 -0.000 0.000 0.196 123 K C 1.241 177.834 176.600 -0.011 0.000 1.038 123 K CA 0.938 57.187 56.287 -0.064 0.000 0.967 123 K CB 0.168 32.520 32.500 -0.247 0.000 0.780 123 K HN 0.354 nan 8.250 nan 0.000 0.483 124 T N -1.155 113.403 114.554 0.007 0.000 3.214 124 T HA 0.179 4.529 4.350 -0.000 0.000 0.264 124 T C 0.285 175.006 174.700 0.035 0.000 1.012 124 T CA -0.612 61.496 62.100 0.014 0.000 0.901 124 T CB -0.158 68.709 68.868 -0.003 0.000 1.070 124 T HN -0.073 nan 8.240 nan 0.000 0.561 125 L N 4.317 125.576 121.223 0.061 0.000 2.578 125 L HA 0.317 4.657 4.340 -0.000 0.000 0.279 125 L C 0.483 177.394 176.870 0.068 0.000 1.227 125 L CA 0.911 55.794 54.840 0.071 0.000 0.900 125 L CB 0.216 42.332 42.059 0.094 0.000 1.144 125 L HN 0.573 nan 8.230 nan 0.000 0.496 126 T N 1.320 115.913 114.554 0.066 0.000 2.926 126 T HA 0.250 4.600 4.350 -0.000 0.000 0.289 126 T C 0.721 175.476 174.700 0.091 0.000 1.054 126 T CA -0.197 61.956 62.100 0.088 0.000 1.015 126 T CB 0.573 69.491 68.868 0.084 0.000 1.167 126 T HN 0.551 nan 8.240 nan 0.000 0.526 127 Y N 0.639 120.963 120.300 0.040 0.000 2.128 127 Y HA -0.133 4.417 4.550 -0.000 0.000 0.284 127 Y C 2.538 178.461 175.900 0.038 0.000 1.154 127 Y CA 2.348 60.469 58.100 0.034 0.000 1.149 127 Y CB -0.151 38.323 38.460 0.024 0.000 0.976 127 Y HN 0.920 nan 8.280 nan 0.000 0.505 128 E N 0.054 120.278 120.200 0.039 0.000 2.085 128 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 128 E C 2.491 179.050 176.600 -0.070 0.000 0.994 128 E CA 1.321 57.713 56.400 -0.014 0.000 0.801 128 E CB -0.248 29.510 29.700 0.096 0.000 0.743 128 E HN 0.495 nan 8.360 nan 0.000 0.453 129 R N 0.316 120.821 120.500 0.010 0.000 2.081 129 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 129 R C 2.554 178.883 176.300 0.049 0.000 1.131 129 R CA 1.185 57.358 56.100 0.122 0.000 0.960 129 R CB -0.320 30.051 30.300 0.118 0.000 0.856 129 R HN 0.203 nan 8.270 nan 0.000 0.436 130 L N 1.806 122.969 121.223 -0.100 0.000 2.012 130 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 130 L C 2.360 179.049 176.870 -0.301 0.000 1.073 130 L CA 2.022 56.756 54.840 -0.177 0.000 0.748 130 L CB -0.558 41.377 42.059 -0.206 0.000 0.891 130 L HN 0.163 nan 8.230 nan 0.000 0.431 131 K N -0.447 119.663 120.400 -0.483 0.000 2.009 131 K HA -0.255 4.065 4.320 -0.000 0.000 0.210 131 K C 2.199 178.627 176.600 -0.287 0.000 1.049 131 K CA 1.974 58.007 56.287 -0.423 0.000 0.929 131 K CB -0.124 32.089 32.500 -0.479 0.000 0.714 131 K HN 0.307 nan 8.250 nan 0.000 0.440 132 K N 0.010 120.256 120.400 -0.257 0.000 2.063 132 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 132 K C 2.157 178.371 176.600 -0.644 0.000 1.048 132 K CA 1.365 57.443 56.287 -0.349 0.000 0.928 132 K CB -0.201 32.176 32.500 -0.205 0.000 0.713 132 K HN 0.256 nan 8.250 nan 0.000 0.442 133 A N 0.944 123.353 122.820 -0.686 0.000 1.883 133 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 133 A C 2.413 179.721 177.584 -0.460 0.000 1.186 133 A CA 1.678 53.304 52.037 -0.685 0.000 0.624 133 A CB -1.043 17.777 19.000 -0.300 0.000 0.822 133 A HN 0.442 nan 8.150 nan 0.000 0.444 134 C N -0.664 118.433 119.300 -0.339 0.000 2.432 134 C HA -0.062 4.398 4.460 -0.000 0.000 0.277 134 C C 2.564 177.409 174.990 -0.243 0.000 1.249 134 C CA 0.862 59.721 59.018 -0.265 0.000 1.725 134 C CB -1.370 26.252 27.740 -0.197 0.000 2.028 134 C HN 0.630 nan 8.230 nan 0.000 0.477 135 I N 0.727 121.153 120.570 -0.240 0.000 2.208 135 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 135 I C 2.388 178.379 176.117 -0.210 0.000 1.097 135 I CA 1.668 62.852 61.300 -0.194 0.000 1.363 135 I CB -0.471 37.425 38.000 -0.173 0.000 1.051 135 I HN 0.346 nan 8.210 nan 0.000 0.413 136 L N -0.008 121.041 121.223 -0.290 0.000 2.093 136 L HA -0.195 4.144 4.340 -0.000 0.000 0.208 136 L C 2.484 179.215 176.870 -0.232 0.000 1.085 136 L CA 1.163 55.843 54.840 -0.267 0.000 0.755 136 L CB -0.387 41.455 42.059 -0.361 0.000 0.904 136 L HN 0.254 nan 8.230 nan 0.000 0.435 137 L N -0.759 120.297 121.223 -0.278 0.000 2.141 137 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 137 L C 2.625 179.389 176.870 -0.175 0.000 1.094 137 L CA 1.047 55.729 54.840 -0.263 0.000 0.763 137 L CB -0.375 41.459 42.059 -0.374 0.000 0.908 137 L HN 0.181 nan 8.230 nan 0.000 0.437 138 R N 0.034 120.440 120.500 -0.158 0.000 2.235 138 R HA -0.084 4.256 4.340 -0.000 0.000 0.213 138 R C 1.644 177.887 176.300 -0.095 0.000 1.059 138 R CA 0.640 56.673 56.100 -0.111 0.000 0.997 138 R CB -0.002 30.238 30.300 -0.101 0.000 0.884 138 R HN 0.323 nan 8.270 nan 0.000 0.462 139 K N -0.503 119.833 120.400 -0.108 0.000 2.444 139 K HA 0.094 4.414 4.320 -0.000 0.000 0.193 139 K C 0.715 177.266 176.600 -0.082 0.000 1.024 139 K CA 0.510 56.744 56.287 -0.088 0.000 1.077 139 K CB 0.831 33.276 32.500 -0.092 0.000 0.833 139 K HN 0.293 nan 8.250 nan 0.000 0.517 140 G N 2.040 110.786 108.800 -0.089 0.000 2.132 140 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.234 140 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.234 140 G C -0.266 174.588 174.900 -0.077 0.000 0.989 140 G CA -0.298 44.759 45.100 -0.072 0.000 0.676 140 G HN 0.051 nan 8.290 nan 0.000 0.522 141 K N -0.248 120.091 120.400 -0.101 0.000 2.469 141 K HA 0.245 4.565 4.320 -0.000 0.000 0.274 141 K C 0.446 177.015 176.600 -0.051 0.000 0.983 141 K CA -0.681 55.544 56.287 -0.103 0.000 0.974 141 K CB 0.364 32.799 32.500 -0.109 0.000 0.913 141 K HN 0.207 nan 8.250 nan 0.000 0.493 142 F N 2.665 122.468 119.950 -0.245 0.000 2.529 142 F HA -0.023 4.504 4.527 -0.000 0.000 0.365 142 F C -0.014 175.852 175.800 0.109 0.000 1.102 142 F CA 0.204 58.119 58.000 -0.142 0.000 1.271 142 F CB 0.296 39.050 39.000 -0.410 0.000 1.120 142 F HN 0.335 nan 8.300 nan 0.000 0.579 143 Y N 7.730 127.769 120.300 -0.435 0.000 2.326 143 Y HA 0.582 5.132 4.550 -0.000 0.000 0.329 143 Y C -1.365 174.456 175.900 -0.131 0.000 0.973 143 Y CA -2.246 55.749 58.100 -0.176 0.000 1.162 143 Y CB 0.511 38.855 38.460 -0.195 0.000 1.147 143 Y HN 0.458 nan 8.280 nan 0.000 0.456 144 I N 5.535 126.259 120.570 0.257 0.000 2.465 144 I HA 0.729 4.899 4.170 -0.000 0.000 0.291 144 I C -0.534 175.642 176.117 0.098 0.000 1.014 144 I CA -1.059 60.327 61.300 0.145 0.000 1.093 144 I CB 1.928 40.129 38.000 0.334 0.000 1.267 144 I HN 0.727 nan 8.210 nan 0.000 0.431 145 A N 2.964 125.773 122.820 -0.017 0.000 2.337 145 A HA 0.558 4.878 4.320 -0.000 0.000 0.329 145 A C 0.842 178.491 177.584 0.109 0.000 1.146 145 A CA -0.350 51.700 52.037 0.020 0.000 0.800 145 A CB 1.040 19.973 19.000 -0.111 0.000 1.220 145 A HN 0.849 nan 8.150 nan 0.000 0.472 146 T N -0.714 113.963 114.554 0.204 0.000 2.915 146 T HA 0.053 4.403 4.350 -0.000 0.000 0.269 146 T C 0.645 175.560 174.700 0.358 0.000 1.071 146 T CA 1.630 63.925 62.100 0.324 0.000 1.132 146 T CB -0.524 68.612 68.868 0.447 0.000 0.878 146 T HN 1.128 nan 8.240 nan 0.000 0.479 147 H N -1.760 117.367 119.070 0.095 0.000 2.987 147 H HA 0.333 4.889 4.556 -0.000 0.000 0.316 147 H C -3.141 172.208 175.328 0.035 0.000 1.380 147 H CA -1.665 54.430 56.048 0.078 0.000 1.160 147 H CB 0.519 30.340 29.762 0.099 0.000 1.865 147 H HN -0.102 nan 8.280 nan 0.000 0.521 148 P HA 0.074 nan 4.420 nan 0.000 0.245 148 P C -0.553 176.692 177.300 -0.091 0.000 1.199 148 P CA 0.038 63.091 63.100 -0.078 0.000 0.807 148 P CB 0.333 32.037 31.700 0.006 0.000 1.002 149 D N 0.503 120.900 120.400 -0.005 0.000 2.581 149 D HA -0.030 4.609 4.640 -0.000 0.000 0.238 149 D C 1.439 177.687 176.300 -0.087 0.000 1.145 149 D CA 0.446 54.454 54.000 0.014 0.000 0.866 149 D CB 0.535 41.405 40.800 0.116 0.000 1.151 149 D HN 0.073 nan 8.370 nan 0.000 0.500 150 I N 1.490 122.019 120.570 -0.070 0.000 2.286 150 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 150 I C 0.835 176.894 176.117 -0.096 0.000 1.104 150 I CA 0.965 62.215 61.300 -0.083 0.000 1.397 150 I CB 0.050 38.015 38.000 -0.059 0.000 1.072 150 I HN 0.355 nan 8.210 nan 0.000 0.417 151 N N -1.248 117.406 118.700 -0.077 0.000 2.509 151 N HA 0.358 5.098 4.740 -0.000 0.000 0.280 151 N C -1.582 173.886 175.510 -0.069 0.000 1.306 151 N CA -0.437 52.570 53.050 -0.071 0.000 0.782 151 N CB 2.441 40.914 38.487 -0.023 0.000 1.493 151 N HN -0.043 nan 8.380 nan 0.000 0.498 152 C N 1.368 120.644 119.300 -0.040 0.000 2.441 152 C HA 0.632 5.092 4.460 -0.000 0.000 0.318 152 C C -2.532 172.501 174.990 0.072 0.000 1.222 152 C CA -1.688 57.343 59.018 0.021 0.000 1.474 152 C CB 0.983 28.755 27.740 0.054 0.000 2.125 152 C HN 0.535 nan 8.230 nan 0.000 0.479 153 P HA 0.323 nan 4.420 nan 0.000 0.269 153 P C -0.744 176.608 177.300 0.088 0.000 1.209 153 P CA 0.489 63.628 63.100 0.065 0.000 0.776 153 P CB 0.838 32.568 31.700 0.051 0.000 0.876 154 S N 0.679 116.426 115.700 0.077 0.000 2.615 154 S HA 0.364 4.834 4.470 -0.000 0.000 0.269 154 S C 0.646 175.284 174.600 0.064 0.000 1.161 154 S CA -0.801 57.449 58.200 0.084 0.000 0.817 154 S CB 1.298 64.558 63.200 0.102 0.000 1.131 154 S HN 0.185 nan 8.310 nan 0.000 0.467 155 K N 0.530 120.967 120.400 0.062 0.000 2.152 155 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 155 K C 1.041 177.667 176.600 0.043 0.000 1.048 155 K CA 1.930 58.246 56.287 0.049 0.000 0.933 155 K CB -0.203 32.325 32.500 0.046 0.000 0.721 155 K HN 0.691 nan 8.250 nan 0.000 0.447 156 E N -0.317 119.912 120.200 0.048 0.000 2.465 156 E HA 0.145 4.495 4.350 -0.000 0.000 0.191 156 E C 0.420 177.046 176.600 0.043 0.000 1.053 156 E CA 0.027 56.453 56.400 0.043 0.000 0.869 156 E CB 0.726 30.453 29.700 0.046 0.000 0.977 156 E HN 0.353 nan 8.360 nan 0.000 0.483 157 G N 1.797 110.624 108.800 0.045 0.000 2.610 157 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.304 157 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.304 157 G C -2.802 172.127 174.900 0.049 0.000 1.309 157 G CA -1.240 43.885 45.100 0.041 0.000 0.906 157 G HN -0.048 nan 8.290 nan 0.000 0.521 158 P HA 0.417 nan 4.420 nan 0.000 0.267 158 P C 0.216 177.545 177.300 0.050 0.000 1.209 158 P CA 0.207 63.332 63.100 0.041 0.000 0.763 158 P CB 0.993 32.708 31.700 0.025 0.000 0.816 159 V N 1.924 121.879 119.914 0.067 0.000 2.769 159 V HA 0.685 4.805 4.120 -0.000 0.000 0.312 159 V C -2.585 173.549 176.094 0.066 0.000 1.061 159 V CA -3.329 59.026 62.300 0.091 0.000 0.931 159 V CB 1.782 33.694 31.823 0.147 0.000 1.010 159 V HN 0.271 nan 8.190 nan 0.000 0.433 160 P HA 0.184 nan 4.420 nan 0.000 0.265 160 P C -0.853 176.405 177.300 -0.069 0.000 1.193 160 P CA 0.630 63.739 63.100 0.015 0.000 0.765 160 P CB 0.888 32.622 31.700 0.056 0.000 0.823 161 D N 1.157 121.404 120.400 -0.255 0.000 2.784 161 D HA 0.407 5.047 4.640 -0.000 0.000 0.256 161 D C 1.343 177.436 176.300 -0.344 0.000 1.129 161 D CA -0.564 53.016 54.000 -0.700 0.000 1.102 161 D CB 1.373 41.778 40.800 -0.657 0.000 1.330 161 D HN 0.133 nan 8.370 nan 0.000 0.626 162 A N -0.222 122.379 122.820 -0.365 0.000 1.917 162 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 162 A C 1.944 179.423 177.584 -0.175 0.000 1.182 162 A CA 2.661 54.554 52.037 -0.239 0.000 0.633 162 A CB -1.334 17.351 19.000 -0.525 0.000 0.819 162 A HN 0.573 nan 8.150 nan 0.000 0.448 163 G N -1.155 107.524 108.800 -0.202 0.000 2.448 163 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.219 163 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.219 163 G C 1.741 176.600 174.900 -0.068 0.000 1.127 163 G CA 1.290 46.318 45.100 -0.121 0.000 0.766 163 G HN 0.506 nan 8.290 nan 0.000 0.552 164 S N 0.289 115.950 115.700 -0.065 0.000 2.371 164 S HA 0.110 4.580 4.470 -0.000 0.000 0.224 164 S C 1.394 175.995 174.600 0.002 0.000 1.029 164 S CA 0.007 58.192 58.200 -0.025 0.000 0.978 164 S CB -0.073 63.117 63.200 -0.017 0.000 0.833 164 S HN 0.357 nan 8.310 nan 0.000 0.466 168 A N 0.631 123.465 122.820 0.023 0.000 1.873 168 A HA 0.096 4.416 4.320 -0.000 0.000 0.215 168 A C 1.924 179.513 177.584 0.010 0.000 1.186 168 A CA 1.704 53.754 52.037 0.021 0.000 0.616 168 A CB -0.680 18.337 19.000 0.028 0.000 0.823 168 A HN 0.574 nan 8.150 nan 0.000 0.442 169 I N -0.479 120.099 120.570 0.013 0.000 2.226 169 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 169 I C 2.577 178.693 176.117 -0.002 0.000 1.100 169 I CA 1.842 63.133 61.300 -0.016 0.000 1.374 169 I CB -0.233 37.762 38.000 -0.009 0.000 1.057 169 I HN 0.575 nan 8.210 nan 0.000 0.413 170 E N 1.307 121.530 120.200 0.038 0.000 2.106 170 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 170 E C 2.260 178.866 176.600 0.011 0.000 0.984 170 E CA 1.186 57.608 56.400 0.037 0.000 0.806 170 E CB -0.018 29.707 29.700 0.042 0.000 0.750 170 E HN 0.463 nan 8.360 nan 0.000 0.458 171 A N 0.532 123.357 122.820 0.008 0.000 1.902 171 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 171 A C 2.363 179.944 177.584 -0.004 0.000 1.181 171 A CA 1.858 53.897 52.037 0.003 0.000 0.623 171 A CB -0.825 18.180 19.000 0.008 0.000 0.818 171 A HN 0.336 nan 8.150 nan 0.000 0.443 172 S N -1.155 114.538 115.700 -0.011 0.000 2.387 172 S HA -0.106 4.364 4.470 -0.000 0.000 0.226 172 S C 1.958 176.536 174.600 -0.036 0.000 1.026 172 S CA 2.214 60.401 58.200 -0.022 0.000 0.972 172 S CB -0.331 62.848 63.200 -0.034 0.000 0.814 172 S HN 0.827 nan 8.310 nan 0.000 0.477 173 T N -3.780 110.747 114.554 -0.044 0.000 2.985 173 T HA 0.449 4.799 4.350 -0.000 0.000 0.254 173 T C 1.502 176.182 174.700 -0.034 0.000 1.021 173 T CA 0.922 62.988 62.100 -0.057 0.000 0.957 173 T CB 0.269 69.076 68.868 -0.101 0.000 1.047 173 T HN 0.762 nan 8.240 nan 0.000 0.511 174 G N 2.016 110.807 108.800 -0.015 0.000 2.184 174 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.264 174 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.264 174 G C 0.114 175.022 174.900 0.013 0.000 0.975 174 G CA 0.062 45.160 45.100 -0.003 0.000 0.642 174 G HN 0.700 nan 8.290 nan 0.000 0.536 175 R N 0.235 120.754 120.500 0.031 0.000 2.474 175 R HA 0.598 4.938 4.340 -0.000 0.000 0.295 175 R C 0.157 176.565 176.300 0.180 0.000 0.980 175 R CA -0.573 55.581 56.100 0.090 0.000 0.934 175 R CB 1.216 31.576 30.300 0.100 0.000 1.101 175 R HN 0.185 nan 8.270 nan 0.000 0.469 176 K N 2.341 122.802 120.400 0.102 0.000 2.123 176 K HA 0.371 4.691 4.320 -0.000 0.000 0.248 176 K C -2.352 174.110 176.600 -0.230 0.000 0.969 176 K CA -1.947 54.336 56.287 -0.006 0.000 0.882 176 K CB 0.901 33.366 32.500 -0.058 0.000 1.080 176 K HN 0.254 nan 8.250 nan 0.000 0.441 177 P HA -0.055 nan 4.420 nan 0.000 0.268 177 P C -0.335 176.683 177.300 -0.470 0.000 1.208 177 P CA 0.166 62.634 63.100 -1.054 0.000 0.777 177 P CB 0.462 31.637 31.700 -0.874 0.000 0.875 178 D N 0.472 120.593 120.400 -0.465 0.000 2.234 178 D HA 0.012 4.652 4.640 -0.000 0.000 0.205 178 D C 0.446 176.644 176.300 -0.169 0.000 0.962 178 D CA 1.252 55.024 54.000 -0.379 0.000 0.855 178 D CB 0.203 40.473 40.800 -0.884 0.000 0.951 178 D HN 0.123 nan 8.370 nan 0.000 0.500 179 L N 0.467 121.611 121.223 -0.132 0.000 2.493 179 L HA 0.397 4.737 4.340 -0.000 0.000 0.265 179 L C -1.773 175.080 176.870 -0.029 0.000 0.954 179 L CA -0.523 54.334 54.840 0.027 0.000 0.844 179 L CB 2.263 44.468 42.059 0.243 0.000 1.302 179 L HN -0.233 nan 8.230 nan 0.000 0.405 180 I N 5.324 125.881 120.570 -0.021 0.000 2.411 180 I HA 0.456 4.626 4.170 -0.000 0.000 0.284 180 I C 0.921 177.056 176.117 0.031 0.000 1.012 180 I CA -0.404 60.891 61.300 -0.008 0.000 1.119 180 I CB 1.925 39.902 38.000 -0.038 0.000 1.261 180 I HN 0.851 nan 8.210 nan 0.000 0.448 181 A N 4.962 127.824 122.820 0.071 0.000 1.929 181 A HA 0.188 4.508 4.320 -0.000 0.000 0.216 181 A C 1.394 179.022 177.584 0.073 0.000 1.176 181 A CA 1.114 53.182 52.037 0.051 0.000 0.628 181 A CB -0.399 18.651 19.000 0.084 0.000 0.816 181 A HN 0.729 nan 8.150 nan 0.000 0.444 182 G N -0.525 108.373 108.800 0.163 0.000 2.588 182 G HA2 0.391 4.351 3.960 -0.000 0.000 0.278 182 G HA3 0.391 4.351 3.960 -0.000 0.000 0.278 182 G C -0.260 174.729 174.900 0.147 0.000 1.307 182 G CA -0.755 44.488 45.100 0.238 0.000 1.016 182 G HN 0.405 nan 8.290 nan 0.000 0.503 183 K N 0.917 121.419 120.400 0.170 0.000 2.550 183 K HA 0.002 4.322 4.320 -0.000 0.000 0.280 183 K C -1.701 174.968 176.600 0.114 0.000 0.987 183 K CA -0.343 56.000 56.287 0.093 0.000 1.048 183 K CB 0.857 33.455 32.500 0.164 0.000 0.879 183 K HN 0.225 nan 8.250 nan 0.000 0.491 184 P HA -0.007 nan 4.420 nan 0.000 0.254 184 P C -0.566 176.723 177.300 -0.019 0.000 1.494 184 P CA -0.198 62.904 63.100 0.004 0.000 0.961 184 P CB 0.057 31.743 31.700 -0.025 0.000 1.493 185 N N 2.877 121.572 118.700 -0.008 0.000 2.447 185 N HA -0.009 4.731 4.740 -0.000 0.000 0.263 185 N C -1.197 174.271 175.510 -0.070 0.000 1.226 185 N CA -1.242 51.789 53.050 -0.032 0.000 0.906 185 N CB 0.791 39.262 38.487 -0.027 0.000 1.060 185 N HN 0.051 nan 8.380 nan 0.000 0.468 186 P HA -0.113 nan 4.420 nan 0.000 0.230 186 P C 1.626 178.866 177.300 -0.099 0.000 1.158 186 P CA 0.162 63.214 63.100 -0.082 0.000 0.769 186 P CB 0.339 32.003 31.700 -0.059 0.000 0.807 187 L N 0.656 121.814 121.223 -0.109 0.000 2.021 187 L HA -0.210 4.130 4.340 -0.000 0.000 0.215 187 L C 2.324 179.111 176.870 -0.137 0.000 1.074 187 L CA 1.927 56.688 54.840 -0.131 0.000 0.760 187 L CB -1.416 40.531 42.059 -0.187 0.000 0.889 187 L HN -0.193 nan 8.230 nan 0.000 0.433 188 V N -1.182 118.625 119.914 -0.178 0.000 2.250 188 V HA -0.364 3.756 4.120 -0.000 0.000 0.250 188 V C 2.484 178.447 176.094 -0.219 0.000 1.060 188 V CA 1.990 64.125 62.300 -0.275 0.000 1.030 188 V CB -0.839 30.673 31.823 -0.518 0.000 0.643 188 V HN 0.401 nan 8.190 nan 0.000 0.445 189 V N 0.116 119.924 119.914 -0.177 0.000 2.358 189 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 189 V C 2.302 178.350 176.094 -0.077 0.000 1.047 189 V CA 2.123 64.354 62.300 -0.115 0.000 1.035 189 V CB -0.768 30.999 31.823 -0.094 0.000 0.658 189 V HN 0.563 nan 8.190 nan 0.000 0.452 190 D N 0.198 120.552 120.400 -0.076 0.000 2.104 190 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 190 D C 2.209 178.474 176.300 -0.059 0.000 0.994 190 D CA 1.440 55.406 54.000 -0.057 0.000 0.830 190 D CB -0.492 40.278 40.800 -0.051 0.000 0.959 190 D HN 0.317 nan 8.370 nan 0.000 0.452 191 V N 1.341 121.214 119.914 -0.069 0.000 2.233 191 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 191 V C 2.611 178.645 176.094 -0.099 0.000 1.050 191 V CA 1.328 63.584 62.300 -0.073 0.000 1.010 191 V CB -0.443 31.344 31.823 -0.059 0.000 0.637 191 V HN 0.170 nan 8.190 nan 0.000 0.444 192 I N -0.137 120.394 120.570 -0.065 0.000 2.163 192 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 192 I C 2.741 178.868 176.117 0.016 0.000 1.085 192 I CA 1.902 63.199 61.300 -0.004 0.000 1.347 192 I CB -0.485 37.580 38.000 0.109 0.000 1.044 192 I HN 0.333 nan 8.210 nan 0.000 0.408 193 S N 0.064 115.768 115.700 0.005 0.000 2.370 193 S HA -0.269 4.201 4.470 -0.000 0.000 0.226 193 S C 2.217 176.802 174.600 -0.026 0.000 1.033 193 S CA 2.130 60.336 58.200 0.010 0.000 1.011 193 S CB -0.219 62.974 63.200 -0.013 0.000 0.852 193 S HN 0.495 nan 8.310 nan 0.000 0.457 194 E N 0.556 120.715 120.200 -0.069 0.000 2.072 194 E HA -0.035 4.315 4.350 -0.000 0.000 0.190 194 E C 2.123 178.632 176.600 -0.151 0.000 0.982 194 E CA 1.369 57.718 56.400 -0.084 0.000 0.803 194 E CB -0.480 29.176 29.700 -0.073 0.000 0.755 194 E HN 0.682 nan 8.360 nan 0.000 0.453 195 K N -1.233 118.999 120.400 -0.280 0.000 2.074 195 K HA -0.134 4.186 4.320 -0.000 0.000 0.209 195 K C 1.392 177.633 176.600 -0.598 0.000 1.048 195 K CA 1.962 57.924 56.287 -0.541 0.000 0.926 195 K CB -0.275 31.678 32.500 -0.912 0.000 0.713 195 K HN 0.399 nan 8.250 nan 0.000 0.444 196 F N -0.472 119.458 119.950 -0.034 0.000 2.653 196 F HA 0.299 4.826 4.527 -0.000 0.000 0.304 196 F C 1.096 176.872 175.800 -0.040 0.000 1.092 196 F CA 0.146 58.121 58.000 -0.043 0.000 1.279 196 F CB 0.606 39.572 39.000 -0.056 0.000 1.044 196 F HN 0.173 nan 8.300 nan 0.000 0.564 197 G N 1.405 110.242 108.800 0.061 0.000 2.273 197 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.280 197 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.280 197 G C -0.273 174.650 174.900 0.037 0.000 1.047 197 G CA 0.263 45.382 45.100 0.032 0.000 0.869 197 G HN 0.203 nan 8.290 nan 0.000 0.502 198 V N 1.863 121.806 119.914 0.049 0.000 2.384 198 V HA 0.479 4.599 4.120 -0.000 0.000 0.287 198 V C -1.368 174.726 176.094 0.001 0.000 1.020 198 V CA -1.773 60.539 62.300 0.021 0.000 0.850 198 V CB 1.884 33.719 31.823 0.019 0.000 0.987 198 V HN 0.230 nan 8.190 nan 0.000 0.436 199 P HA 0.125 nan 4.420 nan 0.000 0.266 199 P C 0.503 177.788 177.300 -0.026 0.000 1.195 199 P CA -0.099 62.990 63.100 -0.017 0.000 0.768 199 P CB 1.009 32.699 31.700 -0.017 0.000 0.838 200 K N 1.484 121.869 120.400 -0.025 0.000 2.160 200 K HA -0.218 4.102 4.320 -0.000 0.000 0.206 200 K C 1.834 178.413 176.600 -0.035 0.000 1.047 200 K CA 1.608 57.877 56.287 -0.030 0.000 0.930 200 K CB -0.093 32.392 32.500 -0.026 0.000 0.720 200 K HN 0.572 nan 8.250 nan 0.000 0.450 201 E N 0.580 120.763 120.200 -0.028 0.000 2.409 201 E HA -0.111 4.239 4.350 -0.000 0.000 0.198 201 E C 0.332 176.907 176.600 -0.042 0.000 1.024 201 E CA 0.454 56.839 56.400 -0.025 0.000 0.861 201 E CB 0.372 30.063 29.700 -0.015 0.000 0.788 201 E HN 0.171 nan 8.360 nan 0.000 0.521 207 G N 2.294 111.140 108.800 0.077 0.000 2.619 207 G HA2 0.685 4.645 3.960 -0.000 0.000 0.305 207 G HA3 0.685 4.645 3.960 -0.000 0.000 0.305 207 G C -0.669 174.262 174.900 0.052 0.000 1.330 207 G CA 0.302 45.443 45.100 0.068 0.000 0.789 207 G HN 0.698 nan 8.290 nan 0.000 0.487 208 D N -1.134 119.292 120.400 0.043 0.000 2.500 208 D HA 0.071 4.711 4.640 -0.000 0.000 0.217 208 D C -0.181 176.144 176.300 0.041 0.000 1.159 208 D CA -0.348 53.672 54.000 0.034 0.000 0.828 208 D CB 0.664 41.473 40.800 0.014 0.000 1.039 208 D HN 0.060 nan 8.370 nan 0.000 0.512 209 R N 1.828 122.360 120.500 0.052 0.000 2.408 209 R HA 0.184 4.524 4.340 -0.000 0.000 0.308 209 R C 1.217 177.558 176.300 0.067 0.000 1.210 209 R CA -0.490 55.650 56.100 0.067 0.000 1.115 209 R CB 0.835 31.183 30.300 0.080 0.000 1.127 209 R HN 0.155 nan 8.270 nan 0.000 0.523 210 L N 3.164 124.430 121.223 0.071 0.000 1.978 210 L HA -0.270 4.070 4.340 -0.000 0.000 0.218 210 L C 1.843 178.752 176.870 0.064 0.000 1.075 210 L CA 2.055 56.934 54.840 0.064 0.000 0.767 210 L CB -0.805 41.297 42.059 0.072 0.000 0.890 210 L HN 0.624 nan 8.230 nan 0.000 0.434 211 Y N -0.405 119.907 120.300 0.020 0.000 2.133 211 Y HA -0.216 4.334 4.550 -0.000 0.000 0.287 211 Y C 2.476 178.390 175.900 0.023 0.000 1.134 211 Y CA 2.461 60.571 58.100 0.018 0.000 1.133 211 Y CB -0.671 37.797 38.460 0.013 0.000 0.987 211 Y HN 0.226 nan 8.280 nan 0.000 0.502 212 T N 0.325 114.915 114.554 0.060 0.000 2.737 212 T HA -0.152 4.198 4.350 -0.000 0.000 0.265 212 T C 1.281 175.939 174.700 -0.070 0.000 1.038 212 T CA 1.678 63.783 62.100 0.007 0.000 1.144 212 T CB -0.326 68.627 68.868 0.142 0.000 0.866 212 T HN 0.376 nan 8.240 nan 0.000 0.434 213 D N 0.647 121.034 120.400 -0.023 0.000 2.149 213 D HA -0.006 4.634 4.640 -0.000 0.000 0.201 213 D C 2.262 178.531 176.300 -0.051 0.000 0.972 213 D CA 0.507 54.501 54.000 -0.009 0.000 0.835 213 D CB -0.482 40.339 40.800 0.036 0.000 0.966 213 D HN 0.190 nan 8.370 nan 0.000 0.476 214 V N 0.917 120.776 119.914 -0.090 0.000 2.343 214 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 214 V C 2.382 178.378 176.094 -0.164 0.000 1.051 214 V CA 1.455 63.691 62.300 -0.107 0.000 1.036 214 V CB -0.334 31.426 31.823 -0.104 0.000 0.654 214 V HN 0.057 nan 8.190 nan 0.000 0.451 215 K N 0.222 120.446 120.400 -0.295 0.000 2.097 215 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 215 K C 1.884 178.387 176.600 -0.161 0.000 1.049 215 K CA 1.382 57.485 56.287 -0.308 0.000 0.933 215 K CB -0.665 31.488 32.500 -0.578 0.000 0.717 215 K HN 0.318 nan 8.250 nan 0.000 0.442 216 L N 0.150 121.299 121.223 -0.124 0.000 2.012 216 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 216 L C 2.076 178.904 176.870 -0.069 0.000 1.073 216 L CA 2.471 57.262 54.840 -0.082 0.000 0.748 216 L CB -1.222 40.797 42.059 -0.066 0.000 0.891 216 L HN 0.299 nan 8.230 nan 0.000 0.431 217 G N -0.647 108.118 108.800 -0.057 0.000 2.446 217 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 217 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 217 G C 1.621 176.497 174.900 -0.041 0.000 1.168 217 G CA 0.832 45.911 45.100 -0.036 0.000 0.771 217 G HN 0.288 nan 8.290 nan 0.000 0.551 218 K N 0.848 121.214 120.400 -0.057 0.000 2.009 218 K HA -0.073 4.247 4.320 -0.000 0.000 0.210 218 K C 2.312 178.885 176.600 -0.046 0.000 1.049 218 K CA 1.177 57.432 56.287 -0.052 0.000 0.929 218 K CB -0.723 31.738 32.500 -0.066 0.000 0.714 218 K HN 0.197 nan 8.250 nan 0.000 0.440 219 N N 0.818 119.485 118.700 -0.055 0.000 2.166 219 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 219 N C 1.580 177.066 175.510 -0.040 0.000 1.019 219 N CA 1.536 54.559 53.050 -0.044 0.000 0.856 219 N CB -0.189 38.270 38.487 -0.047 0.000 0.993 219 N HN 0.259 nan 8.380 nan 0.000 0.426 220 A N -0.519 122.274 122.820 -0.045 0.000 2.147 220 A HA 0.415 4.735 4.320 -0.000 0.000 0.211 220 A C 1.298 178.862 177.584 -0.033 0.000 1.160 220 A CA 0.771 52.782 52.037 -0.044 0.000 0.781 220 A CB -0.233 18.734 19.000 -0.055 0.000 0.842 220 A HN 0.294 nan 8.150 nan 0.000 0.475 221 G N 0.068 108.851 108.800 -0.028 0.000 2.256 221 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.272 221 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.272 221 G C 0.024 174.916 174.900 -0.014 0.000 1.076 221 G CA 0.492 45.581 45.100 -0.019 0.000 0.882 221 G HN 1.507 nan 8.290 nan 0.000 0.497 222 I N -3.491 117.071 120.570 -0.013 0.000 2.892 222 I HA 0.827 4.997 4.170 -0.000 0.000 0.306 222 I C 0.392 176.523 176.117 0.022 0.000 1.078 222 I CA -1.738 59.559 61.300 -0.004 0.000 1.032 222 I CB 2.027 40.015 38.000 -0.021 0.000 1.229 222 I HN -0.091 nan 8.210 nan 0.000 0.435 223 V N 3.437 123.382 119.914 0.052 0.000 2.673 223 V HA 0.132 4.252 4.120 -0.000 0.000 0.303 223 V C 0.612 176.785 176.094 0.131 0.000 1.046 223 V CA 0.316 62.693 62.300 0.129 0.000 1.126 223 V CB 0.991 32.938 31.823 0.207 0.000 0.934 223 V HN 0.897 nan 8.190 nan 0.000 0.487 224 S N 6.356 122.144 115.700 0.147 0.000 2.437 224 S HA 0.732 5.202 4.470 -0.000 0.000 0.305 224 S C -0.788 173.956 174.600 0.239 0.000 1.109 224 S CA -0.735 57.548 58.200 0.139 0.000 1.099 224 S CB 1.099 64.337 63.200 0.063 0.000 1.004 224 S HN 0.470 nan 8.310 nan 0.000 0.475 225 I N 3.297 124.010 120.570 0.239 0.000 2.382 225 I HA 0.334 4.504 4.170 -0.000 0.000 0.286 225 I C -0.849 175.385 176.117 0.196 0.000 1.002 225 I CA -0.806 60.673 61.300 0.299 0.000 1.135 225 I CB 1.587 39.771 38.000 0.306 0.000 1.288 225 I HN 0.492 nan 8.210 nan 0.000 0.448 226 L N 8.084 129.414 121.223 0.179 0.000 2.292 226 L HA 0.497 4.836 4.340 -0.000 0.000 0.284 226 L C -0.002 176.942 176.870 0.123 0.000 1.065 226 L CA -0.255 54.654 54.840 0.116 0.000 0.806 226 L CB 1.570 43.675 42.059 0.078 0.000 1.175 226 L HN 0.446 nan 8.230 nan 0.000 0.431 227 V N 2.774 122.735 119.914 0.078 0.000 2.834 227 V HA 0.435 4.555 4.120 -0.000 0.000 0.313 227 V C 0.449 176.565 176.094 0.036 0.000 1.060 227 V CA -0.707 61.629 62.300 0.060 0.000 0.989 227 V CB 1.675 33.504 31.823 0.010 0.000 1.041 227 V HN 0.726 nan 8.190 nan 0.000 0.459 228 L N 1.763 123.003 121.223 0.029 0.000 2.700 228 L HA 0.136 4.476 4.340 -0.000 0.000 0.234 228 L C 1.962 178.836 176.870 0.006 0.000 1.156 228 L CA 0.700 55.550 54.840 0.017 0.000 0.946 228 L CB -0.061 42.007 42.059 0.015 0.000 1.216 228 L HN 1.034 nan 8.230 nan 0.000 0.493 229 T N -4.111 110.441 114.554 -0.003 0.000 3.081 229 T HA 0.200 4.550 4.350 -0.000 0.000 0.255 229 T C 1.088 175.781 174.700 -0.012 0.000 1.113 229 T CA 0.466 62.558 62.100 -0.013 0.000 1.082 229 T CB 0.494 69.344 68.868 -0.031 0.000 0.939 229 T HN 0.299 nan 8.240 nan 0.000 0.506 230 G N 0.776 109.572 108.800 -0.006 0.000 3.407 230 G HA2 0.366 4.326 3.960 -0.000 0.000 0.187 230 G HA3 0.366 4.326 3.960 -0.000 0.000 0.187 230 G C 0.560 175.465 174.900 0.007 0.000 1.262 230 G CA -0.346 44.751 45.100 -0.005 0.000 0.808 230 G HN 0.073 nan 8.290 nan 0.000 0.687 231 E N 0.512 120.720 120.200 0.014 0.000 2.204 231 E HA -0.010 4.340 4.350 -0.000 0.000 0.195 231 E C 0.599 177.214 176.600 0.024 0.000 0.990 231 E CA 0.736 57.149 56.400 0.022 0.000 0.821 231 E CB -0.292 29.427 29.700 0.031 0.000 0.750 231 E HN 0.230 nan 8.360 nan 0.000 0.477 232 T N 1.506 116.075 114.554 0.024 0.000 2.767 232 T HA 0.312 4.662 4.350 -0.000 0.000 0.284 232 T C 0.279 174.989 174.700 0.018 0.000 0.973 232 T CA -0.486 61.629 62.100 0.025 0.000 0.996 232 T CB 1.595 70.481 68.868 0.030 0.000 0.927 232 T HN 0.096 nan 8.240 nan 0.000 0.456 233 T N 0.859 115.422 114.554 0.015 0.000 2.952 233 T HA 0.457 4.807 4.350 -0.000 0.000 0.286 233 T C -2.039 172.665 174.700 0.007 0.000 1.024 233 T CA -2.328 59.778 62.100 0.010 0.000 1.029 233 T CB 1.435 70.308 68.868 0.009 0.000 1.094 233 T HN 0.069 nan 8.240 nan 0.000 0.515 234 P HA -0.072 nan 4.420 nan 0.000 0.216 234 P C 1.124 178.423 177.300 -0.001 0.000 1.150 234 P CA 1.043 64.141 63.100 -0.003 0.000 0.837 234 P CB 0.067 31.764 31.700 -0.006 0.000 0.786 235 E N -0.403 119.798 120.200 0.002 0.000 2.051 235 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 235 E C 1.768 178.371 176.600 0.006 0.000 0.991 235 E CA 1.291 57.692 56.400 0.003 0.000 0.799 235 E CB -1.074 28.628 29.700 0.003 0.000 0.748 235 E HN 0.293 nan 8.360 nan 0.000 0.449 236 D N 0.179 120.585 120.400 0.010 0.000 2.123 236 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 236 D C 2.062 178.371 176.300 0.016 0.000 0.992 236 D CA 0.741 54.750 54.000 0.016 0.000 0.833 236 D CB -0.282 40.531 40.800 0.022 0.000 0.954 236 D HN 0.151 nan 8.370 nan 0.000 0.455 237 L N 0.944 122.173 121.223 0.010 0.000 2.042 237 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 237 L C 2.417 179.287 176.870 0.001 0.000 1.076 237 L CA 1.073 55.917 54.840 0.005 0.000 0.749 237 L CB -0.173 41.883 42.059 -0.003 0.000 0.893 237 L HN -0.065 nan 8.230 nan 0.000 0.432 238 E N 0.023 120.222 120.200 -0.001 0.000 2.110 238 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 238 E C 2.302 178.902 176.600 0.001 0.000 0.988 238 E CA 1.111 57.509 56.400 -0.003 0.000 0.804 238 E CB -0.099 29.599 29.700 -0.004 0.000 0.745 238 E HN 0.437 nan 8.360 nan 0.000 0.458 239 R N 0.564 121.068 120.500 0.006 0.000 2.153 239 R HA 0.132 4.472 4.340 -0.000 0.000 0.218 239 R C 0.916 177.226 176.300 0.016 0.000 1.072 239 R CA 0.539 56.645 56.100 0.009 0.000 0.990 239 R CB -0.077 30.230 30.300 0.010 0.000 0.889 239 R HN -0.025 nan 8.270 nan 0.000 0.452 240 A N 1.372 124.205 122.820 0.021 0.000 2.546 240 A HA -0.077 4.243 4.320 -0.000 0.000 0.243 240 A C 1.024 178.625 177.584 0.028 0.000 1.063 240 A CA 0.007 52.065 52.037 0.034 0.000 0.757 240 A CB 0.355 19.376 19.000 0.034 0.000 0.991 240 A HN 0.283 nan 8.150 nan 0.000 0.503 241 E N 1.659 121.884 120.200 0.042 0.000 2.152 241 E HA -0.041 4.309 4.350 -0.000 0.000 0.192 241 E C 0.259 176.873 176.600 0.023 0.000 0.983 241 E CA 1.783 58.203 56.400 0.033 0.000 0.818 241 E CB 0.116 29.844 29.700 0.046 0.000 0.758 241 E HN 0.579 nan 8.360 nan 0.000 0.467 242 T N 1.872 116.442 114.554 0.027 0.000 2.841 242 T HA 0.383 4.733 4.350 -0.000 0.000 0.285 242 T C -0.835 173.857 174.700 -0.014 0.000 0.991 242 T CA -1.004 61.095 62.100 -0.001 0.000 0.966 242 T CB 1.520 70.381 68.868 -0.012 0.000 0.962 242 T HN -0.122 nan 8.240 nan 0.000 0.438 243 K N 3.266 123.649 120.400 -0.029 0.000 2.095 243 K HA 0.517 4.837 4.320 -0.000 0.000 0.252 243 K C -2.408 174.163 176.600 -0.048 0.000 0.977 243 K CA -2.379 53.886 56.287 -0.037 0.000 0.900 243 K CB 0.782 33.252 32.500 -0.050 0.000 1.060 243 K HN 0.339 nan 8.250 nan 0.000 0.449 244 P HA 0.118 nan 4.420 nan 0.000 0.274 244 P C -0.059 177.188 177.300 -0.087 0.000 1.246 244 P CA -0.241 62.842 63.100 -0.028 0.000 0.795 244 P CB 0.714 32.425 31.700 0.018 0.000 1.006 245 D N -0.250 120.099 120.400 -0.086 0.000 2.117 245 D HA -0.033 4.607 4.640 -0.000 0.000 0.198 245 D C 0.335 176.227 176.300 -0.681 0.000 0.982 245 D CA 1.734 55.539 54.000 -0.325 0.000 0.828 245 D CB -0.089 40.612 40.800 -0.165 0.000 0.967 245 D HN 0.344 nan 8.370 nan 0.000 0.464 246 F N -0.843 119.134 119.950 0.045 0.000 2.599 246 F HA 0.414 4.941 4.527 0.000 0.000 0.311 246 F C -0.334 175.465 175.800 -0.001 0.000 1.076 246 F CA -1.105 56.909 58.000 0.023 0.000 0.937 246 F CB 2.139 41.247 39.000 0.180 0.000 1.282 246 F HN -0.451 nan 8.300 nan 0.000 0.460 247 V N 2.530 122.451 119.914 0.012 0.000 2.588 247 V HA 0.549 4.669 4.120 -0.000 0.000 0.304 247 V C -1.191 174.728 176.094 -0.291 0.000 1.042 247 V CA -0.879 61.392 62.300 -0.048 0.000 0.877 247 V CB 1.852 33.631 31.823 -0.074 0.000 0.996 247 V HN 0.561 nan 8.190 nan 0.000 0.425 248 F N 2.083 122.055 119.950 0.037 0.000 2.588 248 F HA 0.479 5.006 4.527 -0.000 0.000 0.310 248 F C 1.058 176.845 175.800 -0.021 0.000 1.082 248 F CA -0.840 57.161 58.000 0.002 0.000 0.929 248 F CB 2.422 41.404 39.000 -0.029 0.000 1.254 248 F HN 0.410 nan 8.300 nan 0.000 0.455 249 K N 1.045 121.544 120.400 0.166 0.000 2.032 249 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 249 K C -0.223 176.408 176.600 0.052 0.000 1.048 249 K CA 2.008 58.341 56.287 0.077 0.000 0.927 249 K CB -0.027 32.507 32.500 0.056 0.000 0.712 249 K HN 0.877 nan 8.250 nan 0.000 0.441 250 N N -3.416 115.312 118.700 0.046 0.000 3.261 250 N HA 0.024 4.764 4.740 -0.000 0.000 0.248 250 N C 0.223 175.646 175.510 -0.145 0.000 1.498 250 N CA -0.666 52.355 53.050 -0.049 0.000 0.884 250 N CB 0.138 38.587 38.487 -0.063 0.000 1.428 250 N HN -0.160 nan 8.380 nan 0.000 0.517 251 L N -0.498 120.572 121.223 -0.255 0.000 2.191 251 L HA 0.044 4.384 4.340 -0.000 0.000 0.212 251 L C 2.223 178.913 176.870 -0.300 0.000 1.103 251 L CA 1.825 56.383 54.840 -0.471 0.000 0.769 251 L CB -0.815 40.916 42.059 -0.545 0.000 0.908 251 L HN 0.892 nan 8.230 nan 0.000 0.438 252 G N -0.496 108.209 108.800 -0.159 0.000 2.408 252 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 252 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 252 G C 1.490 176.343 174.900 -0.078 0.000 1.150 252 G CA 0.294 45.345 45.100 -0.082 0.000 0.776 252 G HN 0.257 nan 8.290 nan 0.000 0.542 253 E N 0.098 120.254 120.200 -0.074 0.000 2.112 253 E HA -0.021 4.329 4.350 -0.000 0.000 0.190 253 E C 2.444 178.906 176.600 -0.230 0.000 0.979 253 E CA 0.237 56.631 56.400 -0.010 0.000 0.814 253 E CB -0.500 29.304 29.700 0.173 0.000 0.762 253 E HN 0.378 nan 8.360 nan 0.000 0.460 254 L N 1.235 122.130 121.223 -0.546 0.000 2.046 254 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 254 L C 2.155 178.757 176.870 -0.446 0.000 1.077 254 L CA 2.056 56.299 54.840 -0.995 0.000 0.747 254 L CB -0.890 40.604 42.059 -0.941 0.000 0.896 254 L HN 0.047 nan 8.230 nan 0.000 0.432 255 A N -0.505 122.228 122.820 -0.146 0.000 1.908 255 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 255 A C 2.335 179.874 177.584 -0.076 0.000 1.181 255 A CA 2.150 54.196 52.037 0.015 0.000 0.627 255 A CB -0.570 18.483 19.000 0.087 0.000 0.818 255 A HN 0.533 nan 8.150 nan 0.000 0.445 256 K N -0.325 120.027 120.400 -0.081 0.000 2.147 256 K HA -0.004 4.316 4.320 -0.000 0.000 0.205 256 K C 2.152 178.714 176.600 -0.062 0.000 1.049 256 K CA 0.941 57.196 56.287 -0.053 0.000 0.936 256 K CB -0.293 32.194 32.500 -0.022 0.000 0.722 256 K HN 0.460 nan 8.250 nan 0.000 0.446 257 A N 0.967 123.724 122.820 -0.105 0.000 2.019 257 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 257 A C 2.148 179.680 177.584 -0.085 0.000 1.164 257 A CA 1.754 53.741 52.037 -0.083 0.000 0.644 257 A CB -0.384 18.541 19.000 -0.125 0.000 0.805 257 A HN 0.218 nan 8.150 nan 0.000 0.449 258 V N -3.479 116.384 119.914 -0.084 0.000 3.643 258 V HA 0.170 4.290 4.120 -0.000 0.000 0.280 258 V C 0.755 176.830 176.094 -0.032 0.000 1.351 258 V CA -0.108 62.171 62.300 -0.036 0.000 1.073 258 V CB -0.837 30.987 31.823 0.002 0.000 0.863 258 V HN 0.493 nan 8.190 nan 0.000 0.436 259 Q N 0.000 119.772 119.800 -0.047 0.000 2.315 259 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 259 Q CA 0.000 55.781 55.803 -0.037 0.000 1.022 259 Q CB 0.000 28.715 28.738 -0.039 0.000 1.108 259 Q HN 0.000 nan 8.270 nan 0.000 0.481