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 1ve5_1_C DATA FIRST_RESID 2 DATA SEQUENCE PSLQDLYAAF RRIAPYTHRT PLLTSRLLDG LLGKRLLLKA EHLQKTGSFK DATA SEQUENCE ARGALSKALA LENPKGLLAV SSGNHAQGVA YAAQVLGVKA LVXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXAL QEETGYALIH PFDDPLVIAG DATA SEQUENCE QGTAGLELLA QAGRMGVFPG AVLAPVGGGG LLAGLATAVK ALSPTTLVLG DATA SEQUENCE VEPEAADDAK RSLEAGRILR LEAPPRTRAD GVRTLSLGER TFPILRERVD DATA SEQUENCE GILTVSEEAL LEAERLLFTR TKQVVEPTGA LPLAAVLEHG ARLPQTLALL DATA SEQUENCE LSGGNRDFSP 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.321 177.300 0.035 0.000 1.155 2 P CA 0.000 63.124 63.100 0.040 0.000 0.800 2 P CB 0.000 31.731 31.700 0.051 0.000 0.726 3 S N -0.696 115.028 115.700 0.039 0.000 2.767 3 S HA 0.406 4.876 4.470 -0.000 0.000 0.300 3 S C 0.980 175.608 174.600 0.047 0.000 1.123 3 S CA -0.476 57.745 58.200 0.035 0.000 0.992 3 S CB 1.020 64.238 63.200 0.031 0.000 1.138 3 S HN 0.480 nan 8.310 nan 0.000 0.550 4 L N 0.904 122.151 121.223 0.041 0.000 2.131 4 L HA -0.031 4.309 4.340 -0.000 0.000 0.210 4 L C 2.538 179.459 176.870 0.085 0.000 1.092 4 L CA 1.801 56.672 54.840 0.052 0.000 0.759 4 L CB -1.186 40.890 42.059 0.028 0.000 0.903 4 L HN 0.809 nan 8.230 nan 0.000 0.435 5 Q N -0.986 118.858 119.800 0.073 0.000 2.224 5 Q HA -0.164 4.176 4.340 -0.000 0.000 0.203 5 Q C 1.523 177.605 176.000 0.137 0.000 0.970 5 Q CA 1.312 57.176 55.803 0.102 0.000 0.865 5 Q CB -0.108 28.668 28.738 0.064 0.000 0.922 5 Q HN 0.578 nan 8.270 nan 0.000 0.445 6 D N 0.699 121.162 120.400 0.104 0.000 2.123 6 D HA -0.074 4.566 4.640 -0.000 0.000 0.200 6 D C 2.011 178.382 176.300 0.119 0.000 0.976 6 D CA 0.754 54.814 54.000 0.100 0.000 0.831 6 D CB 0.056 40.901 40.800 0.075 0.000 0.974 6 D HN 0.205 nan 8.370 nan 0.000 0.469 7 L N -0.126 121.171 121.223 0.124 0.000 2.046 7 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 7 L C 2.525 179.503 176.870 0.179 0.000 1.077 7 L CA 1.173 56.093 54.840 0.133 0.000 0.747 7 L CB -0.757 41.368 42.059 0.109 0.000 0.896 7 L HN 0.078 nan 8.230 nan 0.000 0.432 8 Y N 0.991 121.346 120.300 0.093 0.000 2.242 8 Y HA -0.191 4.359 4.550 -0.000 0.000 0.291 8 Y C 2.571 178.574 175.900 0.172 0.000 1.137 8 Y CA 1.223 59.401 58.100 0.129 0.000 1.181 8 Y CB -0.142 38.363 38.460 0.076 0.000 0.989 8 Y HN 0.099 nan 8.280 nan 0.000 0.527 9 A N 0.281 123.225 122.820 0.208 0.000 1.933 9 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 9 A C 2.406 180.019 177.584 0.049 0.000 1.175 9 A CA 1.780 53.889 52.037 0.121 0.000 0.628 9 A CB -1.413 17.661 19.000 0.124 0.000 0.814 9 A HN 0.563 nan 8.150 nan 0.000 0.444 10 A N -1.061 121.805 122.820 0.077 0.000 1.877 10 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 10 A C 2.035 179.648 177.584 0.048 0.000 1.186 10 A CA 1.598 53.676 52.037 0.068 0.000 0.620 10 A CB -0.771 18.288 19.000 0.098 0.000 0.822 10 A HN 0.704 nan 8.150 nan 0.000 0.443 11 F N 0.710 120.601 119.950 -0.098 0.000 2.120 11 F HA -0.214 4.313 4.527 -0.001 0.000 0.300 11 F C 2.323 178.018 175.800 -0.175 0.000 1.095 11 F CA 2.161 60.075 58.000 -0.144 0.000 1.249 11 F CB -0.286 38.569 39.000 -0.242 0.000 0.995 11 F HN 0.223 nan 8.300 nan 0.000 0.480 12 R N 0.178 120.508 120.500 -0.285 0.000 2.081 12 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 12 R C 2.516 178.687 176.300 -0.216 0.000 1.131 12 R CA 1.502 57.419 56.100 -0.306 0.000 0.960 12 R CB -0.234 29.966 30.300 -0.167 0.000 0.856 12 R HN 0.250 nan 8.270 nan 0.000 0.436 13 R N 0.390 120.824 120.500 -0.110 0.000 2.081 13 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 13 R C 2.357 178.661 176.300 0.008 0.000 1.131 13 R CA 1.923 58.004 56.100 -0.031 0.000 0.960 13 R CB -0.336 29.964 30.300 0.001 0.000 0.856 13 R HN 0.459 nan 8.270 nan 0.000 0.436 14 I N -3.217 117.323 120.570 -0.049 0.000 3.427 14 I HA 0.213 4.382 4.170 -0.000 0.000 0.288 14 I C 2.114 178.166 176.117 -0.108 0.000 1.249 14 I CA 0.615 61.928 61.300 0.022 0.000 1.421 14 I CB -0.127 37.895 38.000 0.036 0.000 1.086 14 I HN -0.101 nan 8.210 nan 0.000 0.448 15 A N 3.383 125.960 122.820 -0.405 0.000 1.903 15 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 15 A C 0.513 177.902 177.584 -0.326 0.000 1.191 15 A CA 2.344 54.051 52.037 -0.550 0.000 0.638 15 A CB -2.249 16.200 19.000 -0.918 0.000 0.823 15 A HN 0.511 nan 8.150 nan 0.000 0.451 16 P HA -0.121 nan 4.420 nan 0.000 0.222 16 P C 0.321 177.254 177.300 -0.612 0.000 1.147 16 P CA 1.115 63.890 63.100 -0.542 0.000 0.790 16 P CB -0.227 31.025 31.700 -0.747 0.000 0.780 17 Y N 0.005 120.281 120.300 -0.041 0.000 2.467 17 Y HA 0.185 4.735 4.550 0.000 0.000 0.250 17 Y C 1.372 177.322 175.900 0.083 0.000 1.155 17 Y CA -0.138 57.980 58.100 0.030 0.000 1.249 17 Y CB 0.019 38.464 38.460 -0.025 0.000 1.146 17 Y HN -0.035 nan 8.280 nan 0.000 0.524 18 T N -3.467 111.143 114.554 0.092 0.000 2.901 18 T HA 0.452 4.801 4.350 -0.000 0.000 0.293 18 T C -0.928 173.816 174.700 0.072 0.000 1.084 18 T CA -0.855 61.266 62.100 0.035 0.000 1.008 18 T CB 1.414 70.327 68.868 0.075 0.000 1.170 18 T HN 0.147 nan 8.240 nan 0.000 0.509 19 H N 0.421 119.512 119.070 0.034 0.000 2.502 19 H HA 0.391 4.948 4.556 0.001 0.000 0.327 19 H C 0.365 175.726 175.328 0.054 0.000 1.099 19 H CA -1.222 54.839 56.048 0.022 0.000 1.323 19 H CB 0.857 30.616 29.762 -0.005 0.000 1.450 19 H HN 0.107 nan 8.280 nan 0.000 0.502 20 R N 2.727 123.335 120.500 0.179 0.000 3.268 20 R HA 0.057 4.397 4.340 -0.000 0.000 0.217 20 R C -0.195 176.163 176.300 0.098 0.000 1.568 20 R CA -0.190 55.998 56.100 0.147 0.000 1.322 20 R CB -0.760 29.613 30.300 0.122 0.000 1.280 20 R HN 0.624 nan 8.270 nan 0.000 0.667 21 T N 5.086 119.708 114.554 0.114 0.000 2.923 21 T HA -0.005 4.345 4.350 -0.000 0.000 0.309 21 T C -1.862 172.865 174.700 0.045 0.000 1.059 21 T CA -0.082 62.063 62.100 0.075 0.000 1.133 21 T CB 0.391 69.316 68.868 0.094 0.000 1.053 21 T HN 0.344 nan 8.240 nan 0.000 0.530 22 P HA 0.287 nan 4.420 nan 0.000 0.276 22 P C -0.933 176.384 177.300 0.028 0.000 1.244 22 P CA -0.735 62.373 63.100 0.014 0.000 0.801 22 P CB 0.766 32.465 31.700 -0.002 0.000 1.006 23 L N 2.951 124.184 121.223 0.016 0.000 2.283 23 L HA 0.324 4.664 4.340 -0.000 0.000 0.281 23 L C -0.404 176.474 176.870 0.012 0.000 1.033 23 L CA -0.454 54.394 54.840 0.014 0.000 0.848 23 L CB -0.310 41.745 42.059 -0.007 0.000 1.226 23 L HN 0.214 nan 8.230 nan 0.000 0.429 24 L N 3.681 124.921 121.223 0.028 0.000 2.395 24 L HA 0.634 4.974 4.340 -0.000 0.000 0.269 24 L C 0.483 177.362 176.870 0.014 0.000 1.133 24 L CA -0.445 54.410 54.840 0.025 0.000 0.812 24 L CB 1.336 43.424 42.059 0.048 0.000 1.125 24 L HN 0.655 nan 8.230 nan 0.000 0.452 25 T N -1.462 113.097 114.554 0.008 0.000 2.900 25 T HA 0.570 4.919 4.350 -0.000 0.000 0.295 25 T C -0.606 174.097 174.700 0.005 0.000 1.044 25 T CA -0.793 61.309 62.100 0.003 0.000 0.995 25 T CB 1.929 70.794 68.868 -0.005 0.000 1.072 25 T HN 0.499 nan 8.240 nan 0.000 0.473 26 S N 0.666 116.369 115.700 0.005 0.000 2.677 26 S HA 0.370 4.840 4.470 -0.000 0.000 0.283 26 S C 0.765 175.368 174.600 0.005 0.000 1.159 26 S CA -0.875 57.329 58.200 0.006 0.000 1.001 26 S CB 1.248 64.453 63.200 0.008 0.000 1.032 26 S HN 0.761 nan 8.310 nan 0.000 0.487 27 R N 3.103 123.605 120.500 0.004 0.000 2.189 27 R HA 0.074 4.414 4.340 -0.000 0.000 0.223 27 R C 1.499 177.803 176.300 0.006 0.000 1.092 27 R CA 0.990 57.093 56.100 0.005 0.000 0.989 27 R CB -0.246 30.056 30.300 0.004 0.000 0.876 27 R HN 0.641 nan 8.270 nan 0.000 0.457 28 L N 0.297 121.525 121.223 0.007 0.000 2.023 28 L HA -0.151 4.189 4.340 -0.000 0.000 0.205 28 L C 2.339 179.215 176.870 0.010 0.000 1.073 28 L CA 1.184 56.029 54.840 0.009 0.000 0.745 28 L CB -0.394 41.672 42.059 0.011 0.000 0.900 28 L HN 0.189 nan 8.230 nan 0.000 0.435 29 L N -0.421 120.808 121.223 0.010 0.000 2.017 29 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 29 L C 2.279 179.155 176.870 0.010 0.000 1.073 29 L CA 1.274 56.121 54.840 0.011 0.000 0.745 29 L CB -0.690 41.376 42.059 0.011 0.000 0.894 29 L HN 0.283 nan 8.230 nan 0.000 0.432 30 D N 0.333 120.738 120.400 0.009 0.000 2.103 30 D HA -0.184 4.456 4.640 -0.000 0.000 0.190 30 D C 2.072 178.377 176.300 0.008 0.000 0.997 30 D CA 1.716 55.721 54.000 0.008 0.000 0.833 30 D CB -0.561 40.243 40.800 0.006 0.000 0.961 30 D HN 0.333 nan 8.370 nan 0.000 0.447 31 G N 0.065 108.869 108.800 0.007 0.000 2.448 31 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.219 31 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.219 31 G C 1.708 176.612 174.900 0.007 0.000 1.127 31 G CA 0.295 45.399 45.100 0.007 0.000 0.766 31 G HN 0.243 nan 8.290 nan 0.000 0.552 32 L N -0.472 120.756 121.223 0.008 0.000 2.131 32 L HA 0.176 4.516 4.340 -0.000 0.000 0.206 32 L C 2.388 179.263 176.870 0.008 0.000 1.087 32 L CA 0.600 55.445 54.840 0.008 0.000 0.767 32 L CB -0.060 42.005 42.059 0.010 0.000 0.917 32 L HN 0.191 nan 8.230 nan 0.000 0.441 33 L N -1.054 120.174 121.223 0.009 0.000 2.607 33 L HA 0.261 4.600 4.340 -0.000 0.000 0.228 33 L C 1.256 178.132 176.870 0.010 0.000 1.123 33 L CA 0.334 55.180 54.840 0.010 0.000 0.890 33 L CB -0.217 41.850 42.059 0.012 0.000 1.103 33 L HN 0.378 nan 8.230 nan 0.000 0.468 34 G N 1.077 109.882 108.800 0.009 0.000 2.249 34 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.273 34 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.273 34 G C 0.182 175.088 174.900 0.011 0.000 1.036 34 G CA 0.422 45.528 45.100 0.009 0.000 0.824 34 G HN 0.259 nan 8.290 nan 0.000 0.504 35 K N -1.166 119.241 120.400 0.011 0.000 2.409 35 K HA 0.607 4.927 4.320 -0.000 0.000 0.252 35 K C -0.101 176.506 176.600 0.011 0.000 1.036 35 K CA -1.150 55.145 56.287 0.013 0.000 0.871 35 K CB 1.611 34.119 32.500 0.015 0.000 1.374 35 K HN 0.177 nan 8.250 nan 0.000 0.459 36 R N 1.798 122.304 120.500 0.011 0.000 2.352 36 R HA 0.370 4.710 4.340 -0.000 0.000 0.304 36 R C -0.949 175.355 176.300 0.006 0.000 1.104 36 R CA -0.318 55.786 56.100 0.008 0.000 0.991 36 R CB 0.080 30.385 30.300 0.009 0.000 1.140 36 R HN 0.435 nan 8.270 nan 0.000 0.540 37 L N 5.405 126.630 121.223 0.005 0.000 2.309 37 L HA 0.503 4.843 4.340 -0.000 0.000 0.282 37 L C -0.439 176.431 176.870 0.000 0.000 1.036 37 L CA -0.872 53.971 54.840 0.004 0.000 0.806 37 L CB 1.639 43.703 42.059 0.008 0.000 1.220 37 L HN 0.416 nan 8.230 nan 0.000 0.429 38 L N 4.958 126.180 121.223 -0.002 0.000 2.319 38 L HA 0.493 4.833 4.340 -0.000 0.000 0.281 38 L C -0.781 176.092 176.870 0.005 0.000 1.005 38 L CA -0.447 54.389 54.840 -0.005 0.000 0.828 38 L CB 1.599 43.647 42.059 -0.019 0.000 1.227 38 L HN 0.472 nan 8.230 nan 0.000 0.415 39 L N 3.928 125.160 121.223 0.015 0.000 2.264 39 L HA 0.384 4.724 4.340 -0.000 0.000 0.287 39 L C 0.064 176.963 176.870 0.048 0.000 1.039 39 L CA -0.670 54.187 54.840 0.029 0.000 0.829 39 L CB 0.958 43.035 42.059 0.031 0.000 1.211 39 L HN 0.374 nan 8.230 nan 0.000 0.427 40 K N 3.469 123.898 120.400 0.048 0.000 2.315 40 K HA 0.295 4.615 4.320 -0.000 0.000 0.291 40 K C 0.289 176.959 176.600 0.117 0.000 1.074 40 K CA -0.071 56.254 56.287 0.063 0.000 0.936 40 K CB 0.860 33.386 32.500 0.043 0.000 1.049 40 K HN 0.601 nan 8.250 nan 0.000 0.471 41 A N 5.558 128.466 122.820 0.146 0.000 3.026 41 A HA 0.100 4.420 4.320 -0.000 0.000 0.272 41 A C 0.467 178.174 177.584 0.205 0.000 1.782 41 A CA -0.249 51.947 52.037 0.264 0.000 1.451 41 A CB -0.336 18.782 19.000 0.196 0.000 1.081 41 A HN 0.773 nan 8.150 nan 0.000 0.611 42 E N 0.142 120.486 120.200 0.241 0.000 2.482 42 E HA -0.130 4.220 4.350 -0.000 0.000 0.196 42 E C 1.261 177.981 176.600 0.200 0.000 1.047 42 E CA 1.055 57.580 56.400 0.208 0.000 0.869 42 E CB -0.223 29.640 29.700 0.271 0.000 0.836 42 E HN 1.075 nan 8.360 nan 0.000 0.520 43 H N -1.553 117.571 119.070 0.091 0.000 2.546 43 H HA 0.107 4.663 4.556 -0.001 0.000 0.277 43 H C 1.592 176.952 175.328 0.054 0.000 1.004 43 H CA 0.466 56.555 56.048 0.067 0.000 1.231 43 H CB -0.132 29.666 29.762 0.061 0.000 1.382 43 H HN 0.035 nan 8.280 nan 0.000 0.580 44 L N 0.465 121.473 121.223 -0.359 0.000 2.667 44 L HA 0.147 4.487 4.340 -0.000 0.000 0.232 44 L C 0.603 177.464 176.870 -0.014 0.000 1.138 44 L CA -0.404 54.276 54.840 -0.267 0.000 0.921 44 L CB 0.174 42.032 42.059 -0.336 0.000 1.180 44 L HN 0.239 nan 8.230 nan 0.000 0.487 45 Q N 1.374 121.177 119.800 0.005 0.000 2.368 45 Q HA 0.123 4.463 4.340 -0.000 0.000 0.237 45 Q C -0.084 175.851 176.000 -0.108 0.000 0.987 45 Q CA -0.156 55.655 55.803 0.013 0.000 0.896 45 Q CB 0.833 29.600 28.738 0.049 0.000 1.241 45 Q HN -0.179 nan 8.270 nan 0.000 0.485 46 K N 0.764 120.993 120.400 -0.284 0.000 2.524 46 K HA 0.012 4.332 4.320 -0.000 0.000 0.279 46 K C 0.064 176.461 176.600 -0.339 0.000 0.993 46 K CA 1.590 57.602 56.287 -0.458 0.000 1.030 46 K CB -0.201 31.892 32.500 -0.677 0.000 0.891 46 K HN 0.883 nan 8.250 nan 0.000 0.488 47 T N 0.115 114.473 114.554 -0.327 0.000 6.412 47 T HA -0.214 4.136 4.350 -0.000 0.000 0.279 47 T C 1.085 175.715 174.700 -0.118 0.000 2.177 47 T CA 1.735 63.707 62.100 -0.212 0.000 3.599 47 T CB -2.234 66.523 68.868 -0.185 0.000 1.259 47 T HN 1.645 nan 8.240 nan 0.000 1.146 48 G N -0.399 108.345 108.800 -0.094 0.000 2.175 48 G HA2 0.185 4.144 3.960 -0.000 0.000 0.244 48 G HA3 0.185 4.144 3.960 -0.000 0.000 0.244 48 G C 0.480 175.379 174.900 -0.002 0.000 0.982 48 G CA 1.046 46.127 45.100 -0.031 0.000 0.641 48 G HN 2.655 nan 8.290 nan 0.000 0.527 49 S N -1.268 114.409 115.700 -0.039 0.000 2.615 49 S HA 0.644 5.114 4.470 -0.000 0.000 0.269 49 S C 0.700 175.268 174.600 -0.054 0.000 1.161 49 S CA 0.068 58.242 58.200 -0.043 0.000 0.817 49 S CB 0.386 63.482 63.200 -0.174 0.000 1.131 49 S HN 1.382 nan 8.310 nan 0.000 0.467 50 F N 0.896 120.888 119.950 0.069 0.000 2.365 50 F HA 0.300 4.827 4.527 -0.001 0.000 0.300 50 F C 1.850 177.702 175.800 0.087 0.000 1.090 50 F CA 0.611 58.657 58.000 0.075 0.000 1.408 50 F CB -0.605 38.443 39.000 0.080 0.000 1.060 50 F HN 0.432 nan 8.300 nan 0.000 0.534 51 K N 1.543 121.558 120.400 -0.643 0.000 2.228 51 K HA -0.177 4.143 4.320 -0.000 0.000 0.205 51 K C 2.307 178.907 176.600 -0.001 0.000 1.045 51 K CA 1.207 57.311 56.287 -0.304 0.000 0.931 51 K CB -0.972 31.357 32.500 -0.286 0.000 0.727 51 K HN 0.509 nan 8.250 nan 0.000 0.458 52 A N 1.536 124.358 122.820 0.003 0.000 1.940 52 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 52 A C 2.244 179.905 177.584 0.128 0.000 1.176 52 A CA 1.417 53.501 52.037 0.077 0.000 0.631 52 A CB -0.358 18.669 19.000 0.045 0.000 0.814 52 A HN 0.295 nan 8.150 nan 0.000 0.446 53 R N -0.896 119.698 120.500 0.155 0.000 2.082 53 R HA -0.113 4.226 4.340 -0.000 0.000 0.234 53 R C 2.481 178.877 176.300 0.160 0.000 1.136 53 R CA 1.397 57.599 56.100 0.171 0.000 0.935 53 R CB -0.879 29.550 30.300 0.216 0.000 0.842 53 R HN 0.513 nan 8.270 nan 0.000 0.430 54 G N 0.705 109.625 108.800 0.201 0.000 2.446 54 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 54 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 54 G C 1.584 176.572 174.900 0.147 0.000 1.168 54 G CA 0.949 46.162 45.100 0.188 0.000 0.771 54 G HN 0.441 nan 8.290 nan 0.000 0.551 55 A N 0.523 123.428 122.820 0.141 0.000 1.883 55 A HA 0.040 4.360 4.320 -0.000 0.000 0.217 55 A C 2.482 180.078 177.584 0.021 0.000 1.186 55 A CA 1.474 53.559 52.037 0.079 0.000 0.624 55 A CB -0.519 18.485 19.000 0.006 0.000 0.822 55 A HN 0.358 nan 8.150 nan 0.000 0.444 56 L N -0.670 120.566 121.223 0.022 0.000 2.046 56 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 56 L C 2.958 179.821 176.870 -0.011 0.000 1.077 56 L CA 1.502 56.324 54.840 -0.030 0.000 0.747 56 L CB -0.429 41.633 42.059 0.006 0.000 0.896 56 L HN 0.541 nan 8.230 nan 0.000 0.432 57 S N 0.020 115.743 115.700 0.039 0.000 2.374 57 S HA -0.276 4.194 4.470 -0.000 0.000 0.227 57 S C 2.038 176.655 174.600 0.029 0.000 1.037 57 S CA 2.111 60.337 58.200 0.044 0.000 1.024 57 S CB -0.035 63.211 63.200 0.077 0.000 0.861 57 S HN 0.274 nan 8.310 nan 0.000 0.456 58 K N 1.237 121.657 120.400 0.033 0.000 2.044 58 K HA 0.310 4.630 4.320 -0.000 0.000 0.204 58 K C 2.131 178.726 176.600 -0.008 0.000 1.049 58 K CA 1.382 57.684 56.287 0.025 0.000 0.945 58 K CB -1.062 31.466 32.500 0.047 0.000 0.724 58 K HN 0.281 nan 8.250 nan 0.000 0.440 59 A N 1.090 123.889 122.820 -0.035 0.000 1.892 59 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 59 A C 2.139 179.671 177.584 -0.087 0.000 1.188 59 A CA 1.845 53.837 52.037 -0.077 0.000 0.631 59 A CB -0.934 17.991 19.000 -0.126 0.000 0.822 59 A HN 0.345 nan 8.150 nan 0.000 0.447 60 L N -0.971 120.197 121.223 -0.092 0.000 2.549 60 L HA -0.072 4.268 4.340 -0.000 0.000 0.229 60 L C 2.530 179.376 176.870 -0.041 0.000 1.158 60 L CA 0.522 55.311 54.840 -0.085 0.000 0.842 60 L CB -0.277 41.734 42.059 -0.080 0.000 0.952 60 L HN 0.468 nan 8.230 nan 0.000 0.452 61 A N -0.562 122.243 122.820 -0.025 0.000 2.195 61 A HA 0.249 4.569 4.320 -0.000 0.000 0.210 61 A C 0.994 178.573 177.584 -0.009 0.000 1.165 61 A CA -0.162 51.870 52.037 -0.007 0.000 0.806 61 A CB 0.050 19.055 19.000 0.008 0.000 0.847 61 A HN 0.216 nan 8.150 nan 0.000 0.482 62 L N 0.924 122.134 121.223 -0.021 0.000 2.397 62 L HA 0.233 4.573 4.340 -0.000 0.000 0.271 62 L C -0.062 176.795 176.870 -0.021 0.000 1.148 62 L CA -0.202 54.627 54.840 -0.018 0.000 0.825 62 L CB 0.745 42.788 42.059 -0.026 0.000 1.117 62 L HN 0.262 nan 8.230 nan 0.000 0.456 63 E N 3.635 123.828 120.200 -0.012 0.000 2.081 63 E HA 0.146 4.496 4.350 -0.000 0.000 0.281 63 E C -0.830 175.762 176.600 -0.013 0.000 0.986 63 E CA -0.534 55.859 56.400 -0.012 0.000 0.796 63 E CB 0.614 30.311 29.700 -0.005 0.000 1.085 63 E HN 0.466 nan 8.360 nan 0.000 0.398 64 N N 3.303 121.990 118.700 -0.020 0.000 2.573 64 N HA -0.104 4.636 4.740 -0.000 0.000 0.280 64 N C -2.479 173.021 175.510 -0.018 0.000 1.187 64 N CA 0.390 53.428 53.050 -0.020 0.000 0.717 64 N CB -0.796 37.685 38.487 -0.010 0.000 0.899 64 N HN 0.436 nan 8.380 nan 0.000 0.546 65 P HA 0.213 nan 4.420 nan 0.000 0.293 65 P C 0.635 177.913 177.300 -0.035 0.000 1.300 65 P CA -0.414 62.667 63.100 -0.032 0.000 0.792 65 P CB 1.394 33.057 31.700 -0.061 0.000 0.925 66 K N 1.629 122.041 120.400 0.019 0.000 2.026 66 K HA 0.063 4.383 4.320 -0.000 0.000 0.208 66 K C 1.256 177.814 176.600 -0.070 0.000 1.048 66 K CA 1.518 57.842 56.287 0.062 0.000 0.929 66 K CB -0.172 32.447 32.500 0.199 0.000 0.713 66 K HN 0.737 nan 8.250 nan 0.000 0.439 67 G N -0.687 107.977 108.800 -0.227 0.000 2.506 67 G HA2 0.468 4.428 3.960 -0.000 0.000 0.292 67 G HA3 0.468 4.428 3.960 -0.000 0.000 0.292 67 G C -1.861 172.721 174.900 -0.530 0.000 1.425 67 G CA -0.931 43.685 45.100 -0.806 0.000 0.788 67 G HN -0.029 nan 8.290 nan 0.000 0.490 68 L N -0.012 120.907 121.223 -0.506 0.000 2.334 68 L HA 0.763 5.103 4.340 -0.000 0.000 0.276 68 L C -0.878 175.930 176.870 -0.103 0.000 1.014 68 L CA -1.017 53.696 54.840 -0.212 0.000 0.815 68 L CB 1.928 43.879 42.059 -0.180 0.000 1.268 68 L HN 0.455 nan 8.230 nan 0.000 0.428 69 L N 2.747 123.980 121.223 0.017 0.000 2.386 69 L HA 0.909 5.249 4.340 -0.000 0.000 0.271 69 L C -0.912 175.977 176.870 0.031 0.000 0.993 69 L CA -0.210 54.674 54.840 0.073 0.000 0.819 69 L CB 1.795 43.940 42.059 0.145 0.000 1.294 69 L HN 0.683 nan 8.230 nan 0.000 0.414 70 A N 3.753 126.581 122.820 0.014 0.000 2.486 70 A HA 0.814 5.134 4.320 -0.000 0.000 0.300 70 A C -0.926 176.674 177.584 0.026 0.000 1.048 70 A CA -0.084 51.961 52.037 0.014 0.000 0.696 70 A CB 1.534 20.480 19.000 -0.090 0.000 1.278 70 A HN 1.403 nan 8.150 nan 0.000 0.405 71 V N 1.528 121.464 119.914 0.036 0.000 2.322 71 V HA 0.581 4.701 4.120 -0.000 0.000 0.258 71 V C 0.750 176.862 176.094 0.030 0.000 1.074 71 V CA 0.158 62.466 62.300 0.013 0.000 0.909 71 V CB 0.364 32.170 31.823 -0.028 0.000 1.090 71 V HN 1.034 nan 8.190 nan 0.000 0.486 72 S N 3.600 119.316 115.700 0.027 0.000 2.673 72 S HA 0.148 4.618 4.470 -0.000 0.000 0.308 72 S C 1.390 176.012 174.600 0.036 0.000 1.246 72 S CA 0.636 58.855 58.200 0.031 0.000 1.077 72 S CB 0.309 63.518 63.200 0.016 0.000 0.814 72 S HN 1.610 nan 8.310 nan 0.000 0.503 73 S N 3.464 119.197 115.700 0.055 0.000 2.663 73 S HA 0.569 5.039 4.470 -0.000 0.000 0.247 73 S C 1.116 175.746 174.600 0.050 0.000 1.074 73 S CA 0.372 58.604 58.200 0.054 0.000 0.955 73 S CB 0.499 63.736 63.200 0.061 0.000 0.901 73 S HN 1.276 nan 8.310 nan 0.000 0.505 74 G N 2.309 111.138 108.800 0.049 0.000 1.876 74 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.059 74 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.059 74 G C 0.178 175.087 174.900 0.015 0.000 0.755 74 G CA 0.021 45.138 45.100 0.029 0.000 1.092 74 G HN 0.274 nan 8.290 nan 0.000 0.322 75 N N 0.125 118.827 118.700 0.003 0.000 2.309 75 N HA -0.069 4.671 4.740 -0.000 0.000 0.182 75 N C 1.813 177.307 175.510 -0.027 0.000 1.018 75 N CA 1.132 54.159 53.050 -0.038 0.000 0.876 75 N CB -0.097 38.333 38.487 -0.096 0.000 0.972 75 N HN 0.495 nan 8.380 nan 0.000 0.434 76 H N 0.949 119.967 119.070 -0.088 0.000 2.423 76 H HA 0.089 4.645 4.556 -0.000 0.000 0.297 76 H C 1.925 177.219 175.328 -0.057 0.000 1.075 76 H CA 1.414 57.415 56.048 -0.079 0.000 1.342 76 H CB -0.152 29.570 29.762 -0.066 0.000 1.395 76 H HN 0.215 nan 8.280 nan 0.000 0.530 77 A N 0.470 123.233 122.820 -0.096 0.000 1.865 77 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 77 A C 2.300 179.804 177.584 -0.134 0.000 1.191 77 A CA 1.907 53.865 52.037 -0.132 0.000 0.623 77 A CB -0.624 18.346 19.000 -0.050 0.000 0.826 77 A HN 0.650 nan 8.150 nan 0.000 0.444 78 Q N -0.789 118.958 119.800 -0.088 0.000 2.050 78 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 78 Q C 2.250 178.212 176.000 -0.064 0.000 0.980 78 Q CA 1.228 56.991 55.803 -0.066 0.000 0.840 78 Q CB -0.533 28.170 28.738 -0.057 0.000 0.898 78 Q HN 0.683 nan 8.270 nan 0.000 0.424 79 G N 0.506 109.250 108.800 -0.095 0.000 2.476 79 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 79 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 79 G C 1.509 176.360 174.900 -0.082 0.000 1.164 79 G CA 1.112 46.176 45.100 -0.060 0.000 0.768 79 G HN 0.241 nan 8.290 nan 0.000 0.560 80 V N 1.394 121.168 119.914 -0.233 0.000 2.515 80 V HA -0.065 4.054 4.120 -0.000 0.000 0.250 80 V C 3.248 179.256 176.094 -0.143 0.000 1.058 80 V CA 1.794 63.957 62.300 -0.228 0.000 1.064 80 V CB -0.666 30.953 31.823 -0.341 0.000 0.675 80 V HN 0.501 nan 8.190 nan 0.000 0.461 81 A N -0.506 122.254 122.820 -0.101 0.000 1.873 81 A HA -0.257 4.063 4.320 -0.000 0.000 0.215 81 A C 2.184 179.754 177.584 -0.024 0.000 1.186 81 A CA 1.960 53.960 52.037 -0.063 0.000 0.616 81 A CB -0.792 18.186 19.000 -0.037 0.000 0.823 81 A HN 0.596 nan 8.150 nan 0.000 0.442 82 Y N 0.883 121.114 120.300 -0.116 0.000 2.224 82 Y HA -0.092 4.458 4.550 0.000 0.000 0.289 82 Y C 2.568 178.391 175.900 -0.129 0.000 1.146 82 Y CA 0.929 58.965 58.100 -0.107 0.000 1.182 82 Y CB -0.627 37.775 38.460 -0.096 0.000 0.983 82 Y HN 0.309 nan 8.280 nan 0.000 0.524 83 A N 0.523 123.202 122.820 -0.235 0.000 1.877 83 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 83 A C 2.500 179.890 177.584 -0.322 0.000 1.186 83 A CA 2.017 53.853 52.037 -0.334 0.000 0.620 83 A CB -1.534 17.349 19.000 -0.196 0.000 0.822 83 A HN 0.580 nan 8.150 nan 0.000 0.443 84 A N -0.716 121.964 122.820 -0.234 0.000 1.908 84 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 84 A C 2.223 179.675 177.584 -0.220 0.000 1.181 84 A CA 1.994 53.902 52.037 -0.215 0.000 0.627 84 A CB -0.695 18.194 19.000 -0.185 0.000 0.818 84 A HN 0.692 nan 8.150 nan 0.000 0.445 85 Q N -0.253 119.420 119.800 -0.212 0.000 2.030 85 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 85 Q C 1.982 177.832 176.000 -0.251 0.000 0.986 85 Q CA 2.425 58.117 55.803 -0.184 0.000 0.843 85 Q CB -0.323 28.342 28.738 -0.121 0.000 0.904 85 Q HN 0.382 nan 8.270 nan 0.000 0.420 86 V N 1.105 120.765 119.914 -0.422 0.000 2.324 86 V HA -0.297 3.823 4.120 -0.000 0.000 0.250 86 V C 2.337 178.209 176.094 -0.370 0.000 1.060 86 V CA 1.782 63.789 62.300 -0.488 0.000 1.042 86 V CB -0.506 30.818 31.823 -0.832 0.000 0.650 86 V HN 0.430 nan 8.190 nan 0.000 0.450 87 L N -0.032 120.992 121.223 -0.331 0.000 2.291 87 L HA 0.146 4.486 4.340 -0.000 0.000 0.214 87 L C 1.651 178.418 176.870 -0.172 0.000 1.120 87 L CA 1.003 55.698 54.840 -0.241 0.000 0.799 87 L CB -0.660 41.268 42.059 -0.218 0.000 0.925 87 L HN 0.609 nan 8.230 nan 0.000 0.446 88 G N 0.450 109.151 108.800 -0.166 0.000 2.248 88 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.252 88 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.252 88 G C -0.204 174.628 174.900 -0.114 0.000 1.085 88 G CA 0.160 45.188 45.100 -0.120 0.000 0.845 88 G HN 0.126 nan 8.290 nan 0.000 0.494 89 V N -1.152 118.677 119.914 -0.142 0.000 3.145 89 V HA 0.633 4.753 4.120 -0.000 0.000 0.311 89 V C 0.553 176.540 176.094 -0.178 0.000 1.238 89 V CA -1.292 60.914 62.300 -0.155 0.000 1.066 89 V CB 1.850 33.562 31.823 -0.184 0.000 1.144 89 V HN 0.252 nan 8.190 nan 0.000 0.465 90 K N 0.898 121.156 120.400 -0.237 0.000 2.174 90 K HA 0.741 5.061 4.320 -0.000 0.000 0.275 90 K C -0.571 175.834 176.600 -0.325 0.000 1.015 90 K CA -0.182 55.959 56.287 -0.242 0.000 0.933 90 K CB 1.568 33.947 32.500 -0.202 0.000 1.025 90 K HN 0.845 nan 8.250 nan 0.000 0.463 91 A N 3.605 126.309 122.820 -0.193 0.000 2.331 91 A HA 0.587 4.907 4.320 -0.000 0.000 0.320 91 A C -1.310 176.232 177.584 -0.069 0.000 1.138 91 A CA -0.739 51.203 52.037 -0.159 0.000 0.790 91 A CB 0.657 19.582 19.000 -0.126 0.000 1.206 91 A HN 0.731 nan 8.150 nan 0.000 0.470 92 L N 3.977 125.188 121.223 -0.020 0.000 2.441 92 L HA 0.708 5.048 4.340 -0.000 0.000 0.270 92 L C -1.391 175.498 176.870 0.031 0.000 0.973 92 L CA -0.496 54.374 54.840 0.051 0.000 0.842 92 L CB 1.590 43.753 42.059 0.172 0.000 1.239 92 L HN 0.519 nan 8.230 nan 0.000 0.406 131 L N 1.081 122.275 121.223 -0.048 0.000 2.551 131 L HA -0.082 4.257 4.340 -0.000 0.000 0.228 131 L C 2.414 179.202 176.870 -0.137 0.000 1.153 131 L CA 0.798 55.578 54.840 -0.100 0.000 0.851 131 L CB -0.271 41.733 42.059 -0.092 0.000 0.959 131 L HN 0.536 nan 8.230 nan 0.000 0.451 132 Q N 0.250 120.009 119.800 -0.068 0.000 1.941 132 Q HA -0.212 4.127 4.340 -0.000 0.000 0.201 132 Q C 1.894 177.854 176.000 -0.066 0.000 0.982 132 Q CA 1.498 57.273 55.803 -0.047 0.000 0.839 132 Q CB -0.153 28.582 28.738 -0.004 0.000 0.904 132 Q HN 0.497 nan 8.270 nan 0.000 0.427 133 E N 0.564 120.736 120.200 -0.048 0.000 2.171 133 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 133 E C 1.832 178.392 176.600 -0.067 0.000 0.997 133 E CA 1.119 57.492 56.400 -0.044 0.000 0.810 133 E CB 0.030 29.711 29.700 -0.032 0.000 0.738 133 E HN 0.228 nan 8.360 nan 0.000 0.467 134 E N 0.462 120.605 120.200 -0.095 0.000 1.999 134 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 134 E C 2.170 178.669 176.600 -0.167 0.000 0.995 134 E CA 2.408 58.737 56.400 -0.119 0.000 0.825 134 E CB -0.399 29.222 29.700 -0.132 0.000 0.777 134 E HN 0.244 nan 8.360 nan 0.000 0.459 135 T N -3.544 110.829 114.554 -0.301 0.000 3.054 135 T HA 0.236 4.586 4.350 -0.000 0.000 0.259 135 T C 1.526 176.068 174.700 -0.263 0.000 1.092 135 T CA 0.742 62.581 62.100 -0.434 0.000 1.121 135 T CB -0.101 68.085 68.868 -1.136 0.000 0.912 135 T HN 0.547 nan 8.240 nan 0.000 0.489 136 G N 0.589 109.287 108.800 -0.169 0.000 2.132 136 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.234 136 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.234 136 G C -0.106 174.869 174.900 0.126 0.000 0.989 136 G CA -0.077 45.016 45.100 -0.012 0.000 0.676 136 G HN 0.532 nan 8.290 nan 0.000 0.522 137 Y N 0.449 120.742 120.300 -0.013 0.000 2.511 137 Y HA 0.492 5.042 4.550 0.000 0.000 0.347 137 Y C 1.054 176.947 175.900 -0.012 0.000 1.257 137 Y CA -0.826 57.264 58.100 -0.016 0.000 1.469 137 Y CB 0.329 38.778 38.460 -0.019 0.000 1.353 137 Y HN 0.527 nan 8.280 nan 0.000 0.617 138 A N 3.574 126.480 122.820 0.144 0.000 2.301 138 A HA 0.472 4.792 4.320 -0.000 0.000 0.298 138 A C -0.563 177.060 177.584 0.066 0.000 1.185 138 A CA -0.702 51.377 52.037 0.072 0.000 0.830 138 A CB 0.044 19.060 19.000 0.027 0.000 1.112 138 A HN 0.807 nan 8.150 nan 0.000 0.508 139 L N 3.618 124.879 121.223 0.063 0.000 2.305 139 L HA 0.525 4.865 4.340 -0.000 0.000 0.281 139 L C -0.864 176.048 176.870 0.069 0.000 1.085 139 L CA -0.423 54.456 54.840 0.065 0.000 0.813 139 L CB 0.533 42.630 42.059 0.063 0.000 1.157 139 L HN 0.628 nan 8.230 nan 0.000 0.436 140 I N 4.553 125.175 120.570 0.087 0.000 2.405 140 I HA 0.179 4.349 4.170 -0.000 0.000 0.280 140 I C -0.394 175.836 176.117 0.189 0.000 1.027 140 I CA -0.661 60.718 61.300 0.131 0.000 1.161 140 I CB 1.119 39.191 38.000 0.121 0.000 1.300 140 I HN 0.617 nan 8.210 nan 0.000 0.463 141 H N 8.659 127.722 119.070 -0.012 0.000 2.707 141 H HA 0.156 4.712 4.556 -0.000 0.000 0.359 141 H C -1.469 173.622 175.328 -0.395 0.000 1.113 141 H CA -0.814 55.118 56.048 -0.194 0.000 1.422 141 H CB 1.258 30.863 29.762 -0.262 0.000 1.443 141 H HN 0.316 nan 8.280 nan 0.000 0.591 142 P HA -0.087 nan 4.420 nan 0.000 0.230 142 P C -0.163 176.982 177.300 -0.257 0.000 1.158 142 P CA 1.101 63.543 63.100 -1.096 0.000 0.769 142 P CB 0.174 31.340 31.700 -0.889 0.000 0.807 143 F N -3.637 116.368 119.950 0.092 0.000 2.841 143 F HA 0.389 4.916 4.527 -0.000 0.000 0.410 143 F C -0.225 175.690 175.800 0.190 0.000 0.898 143 F CA -0.666 57.432 58.000 0.163 0.000 0.967 143 F CB -0.761 38.316 39.000 0.130 0.000 1.227 143 F HN -0.342 nan 8.300 nan 0.000 0.570 144 D N 2.564 123.039 120.400 0.124 0.000 2.639 144 D HA 0.280 4.920 4.640 -0.000 0.000 0.233 144 D C -1.144 175.094 176.300 -0.103 0.000 1.161 144 D CA 0.533 54.502 54.000 -0.052 0.000 1.003 144 D CB 0.045 40.601 40.800 -0.406 0.000 1.034 144 D HN 0.343 nan 8.370 nan 0.000 0.514 145 D N 1.175 121.593 120.400 0.031 0.000 2.871 145 D HA 0.053 4.693 4.640 -0.000 0.000 0.209 145 D C -2.104 174.233 176.300 0.062 0.000 1.292 145 D CA -1.371 52.648 54.000 0.032 0.000 0.869 145 D CB 2.354 43.185 40.800 0.051 0.000 1.663 145 D HN -0.019 nan 8.370 nan 0.000 0.557 146 P HA -0.125 nan 4.420 nan 0.000 0.215 146 P C 1.845 179.185 177.300 0.066 0.000 1.157 146 P CA 0.879 64.013 63.100 0.056 0.000 0.874 146 P CB 0.599 32.325 31.700 0.043 0.000 0.790 147 L N -1.041 120.219 121.223 0.062 0.000 2.201 147 L HA -0.099 4.241 4.340 -0.000 0.000 0.212 147 L C 2.756 179.678 176.870 0.086 0.000 1.105 147 L CA 0.956 55.836 54.840 0.067 0.000 0.775 147 L CB -0.841 41.250 42.059 0.054 0.000 0.913 147 L HN -0.156 nan 8.230 nan 0.000 0.440 148 V N 0.084 120.056 119.914 0.097 0.000 2.323 148 V HA -0.236 3.884 4.120 -0.000 0.000 0.244 148 V C 2.306 178.486 176.094 0.144 0.000 1.041 148 V CA 1.555 63.932 62.300 0.127 0.000 1.025 148 V CB -0.195 31.707 31.823 0.131 0.000 0.656 148 V HN 0.295 nan 8.190 nan 0.000 0.451 149 I N 0.736 121.383 120.570 0.129 0.000 2.226 149 I HA -0.244 3.925 4.170 -0.000 0.000 0.245 149 I C 2.680 178.859 176.117 0.103 0.000 1.100 149 I CA 1.533 62.906 61.300 0.122 0.000 1.374 149 I CB -0.619 37.444 38.000 0.104 0.000 1.057 149 I HN 0.291 nan 8.210 nan 0.000 0.413 150 A N 0.964 123.841 122.820 0.095 0.000 1.933 150 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 150 A C 2.426 180.074 177.584 0.107 0.000 1.175 150 A CA 1.916 54.008 52.037 0.092 0.000 0.628 150 A CB -1.326 17.726 19.000 0.085 0.000 0.814 150 A HN 0.475 nan 8.150 nan 0.000 0.444 151 G N -1.015 107.857 108.800 0.120 0.000 2.402 151 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.216 151 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.216 151 G C 1.492 176.489 174.900 0.162 0.000 1.162 151 G CA 0.875 46.058 45.100 0.139 0.000 0.777 151 G HN 0.490 nan 8.290 nan 0.000 0.539 152 Q N 0.694 120.597 119.800 0.171 0.000 2.124 152 Q HA -0.053 4.286 4.340 -0.000 0.000 0.202 152 Q C 2.708 178.747 176.000 0.064 0.000 0.977 152 Q CA 1.368 57.265 55.803 0.156 0.000 0.850 152 Q CB -1.110 27.699 28.738 0.118 0.000 0.901 152 Q HN 0.439 nan 8.270 nan 0.000 0.429 153 G N 1.531 110.370 108.800 0.064 0.000 2.448 153 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 153 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 153 G C 1.565 176.500 174.900 0.057 0.000 1.127 153 G CA 1.616 46.742 45.100 0.042 0.000 0.766 153 G HN 0.541 nan 8.290 nan 0.000 0.552 154 T N -0.713 113.903 114.554 0.103 0.000 2.849 154 T HA 0.041 4.391 4.350 -0.000 0.000 0.270 154 T C 2.472 177.227 174.700 0.092 0.000 1.066 154 T CA 1.651 63.830 62.100 0.130 0.000 1.130 154 T CB -0.325 68.698 68.868 0.258 0.000 0.864 154 T HN 0.350 nan 8.240 nan 0.000 0.481 155 A N 1.549 124.419 122.820 0.082 0.000 1.969 155 A HA 0.288 4.608 4.320 -0.000 0.000 0.218 155 A C 2.679 180.272 177.584 0.015 0.000 1.169 155 A CA 1.453 53.525 52.037 0.058 0.000 0.635 155 A CB -1.445 17.580 19.000 0.041 0.000 0.810 155 A HN 0.623 nan 8.150 nan 0.000 0.445 156 G N -0.278 108.522 108.800 0.000 0.000 2.403 156 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.216 156 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.216 156 G C 1.522 176.411 174.900 -0.018 0.000 1.154 156 G CA 0.866 45.959 45.100 -0.012 0.000 0.784 156 G HN 0.424 nan 8.290 nan 0.000 0.538 157 L N 0.094 121.301 121.223 -0.026 0.000 2.056 157 L HA -0.040 4.300 4.340 -0.000 0.000 0.207 157 L C 2.881 179.693 176.870 -0.097 0.000 1.078 157 L CA 1.188 55.989 54.840 -0.065 0.000 0.749 157 L CB -0.395 41.599 42.059 -0.108 0.000 0.901 157 L HN 0.284 nan 8.230 nan 0.000 0.433 158 E N 0.224 120.370 120.200 -0.089 0.000 2.072 158 E HA -0.253 4.097 4.350 -0.000 0.000 0.191 158 E C 2.259 178.837 176.600 -0.038 0.000 0.985 158 E CA 1.046 57.405 56.400 -0.069 0.000 0.801 158 E CB -0.180 29.519 29.700 -0.001 0.000 0.750 158 E HN 0.408 nan 8.360 nan 0.000 0.452 159 L N 1.117 122.327 121.223 -0.022 0.000 2.013 159 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 159 L C 2.262 179.110 176.870 -0.037 0.000 1.073 159 L CA 1.355 56.182 54.840 -0.022 0.000 0.753 159 L CB -0.143 41.907 42.059 -0.015 0.000 0.890 159 L HN 0.175 nan 8.230 nan 0.000 0.432 160 L N -0.475 120.729 121.223 -0.033 0.000 2.056 160 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 160 L C 2.868 179.713 176.870 -0.042 0.000 1.078 160 L CA 1.121 55.944 54.840 -0.029 0.000 0.749 160 L CB -0.857 41.198 42.059 -0.006 0.000 0.901 160 L HN 0.370 nan 8.230 nan 0.000 0.433 161 A N -0.308 122.484 122.820 -0.046 0.000 1.902 161 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 161 A C 2.218 179.769 177.584 -0.054 0.000 1.181 161 A CA 1.562 53.571 52.037 -0.046 0.000 0.623 161 A CB -0.465 18.500 19.000 -0.058 0.000 0.818 161 A HN 0.476 nan 8.150 nan 0.000 0.443 162 Q N -0.672 119.095 119.800 -0.054 0.000 2.079 162 Q HA -0.057 4.283 4.340 -0.000 0.000 0.200 162 Q C 2.418 178.364 176.000 -0.090 0.000 0.974 162 Q CA 1.318 57.088 55.803 -0.055 0.000 0.840 162 Q CB -0.375 28.341 28.738 -0.036 0.000 0.898 162 Q HN 0.677 nan 8.270 nan 0.000 0.430 163 A N 0.970 123.720 122.820 -0.117 0.000 1.898 163 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 163 A C 2.306 179.700 177.584 -0.316 0.000 1.181 163 A CA 1.544 53.463 52.037 -0.198 0.000 0.620 163 A CB -1.166 17.717 19.000 -0.195 0.000 0.819 163 A HN 0.472 nan 8.150 nan 0.000 0.442 164 G N -0.790 107.858 108.800 -0.254 0.000 2.422 164 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 164 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 164 G C 1.739 176.551 174.900 -0.146 0.000 1.146 164 G CA 0.928 45.887 45.100 -0.235 0.000 0.769 164 G HN 0.487 nan 8.290 nan 0.000 0.547 165 R N -0.290 120.150 120.500 -0.100 0.000 2.115 165 R HA 0.099 4.439 4.340 -0.000 0.000 0.230 165 R C 2.427 178.682 176.300 -0.074 0.000 1.111 165 R CA 1.023 57.086 56.100 -0.060 0.000 0.976 165 R CB -0.245 30.030 30.300 -0.042 0.000 0.870 165 R HN 0.379 nan 8.270 nan 0.000 0.445 166 M N -0.955 118.576 119.600 -0.115 0.000 2.492 166 M HA 0.066 4.545 4.480 -0.000 0.000 0.262 166 M C 0.977 177.198 176.300 -0.132 0.000 1.090 166 M CA 1.049 56.284 55.300 -0.108 0.000 1.110 166 M CB 0.439 32.970 32.600 -0.116 0.000 1.407 166 M HN 0.435 nan 8.290 nan 0.000 0.470 167 G N 1.248 109.919 108.800 -0.215 0.000 2.160 167 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.244 167 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.244 167 G C -0.259 174.447 174.900 -0.324 0.000 1.022 167 G CA -0.129 44.854 45.100 -0.196 0.000 0.741 167 G HN 0.339 nan 8.290 nan 0.000 0.508 168 V N 0.180 119.751 119.914 -0.572 0.000 2.487 168 V HA 0.728 4.848 4.120 -0.000 0.000 0.298 168 V C -0.424 175.252 176.094 -0.697 0.000 1.028 168 V CA -0.839 61.214 62.300 -0.412 0.000 0.860 168 V CB 1.471 33.177 31.823 -0.195 0.000 0.991 168 V HN 0.247 nan 8.190 nan 0.000 0.427 169 F N 6.090 126.039 119.950 -0.003 0.000 2.382 169 F HA 0.517 5.044 4.527 0.000 0.000 0.361 169 F C -1.768 174.029 175.800 -0.004 0.000 1.109 169 F CA -2.463 55.534 58.000 -0.005 0.000 1.031 169 F CB 1.360 40.356 39.000 -0.006 0.000 1.234 169 F HN 0.324 nan 8.300 nan 0.000 0.445 170 P HA 0.132 nan 4.420 nan 0.000 0.271 170 P C 0.643 177.984 177.300 0.067 0.000 1.216 170 P CA -0.029 63.104 63.100 0.055 0.000 0.771 170 P CB 1.581 33.292 31.700 0.018 0.000 0.864 171 G N 1.772 110.602 108.800 0.050 0.000 2.511 171 G HA2 0.288 4.248 3.960 -0.000 0.000 0.217 171 G HA3 0.288 4.248 3.960 -0.000 0.000 0.217 171 G C 0.394 175.308 174.900 0.024 0.000 1.133 171 G CA 0.570 45.693 45.100 0.038 0.000 0.792 171 G HN 0.885 nan 8.290 nan 0.000 0.539 172 A N -1.028 121.803 122.820 0.018 0.000 2.574 172 A HA 0.630 4.950 4.320 -0.000 0.000 0.297 172 A C -1.646 175.939 177.584 0.002 0.000 1.062 172 A CA -0.388 51.653 52.037 0.007 0.000 0.686 172 A CB 1.766 20.767 19.000 0.002 0.000 1.285 172 A HN 0.307 nan 8.150 nan 0.000 0.403 173 V N 2.235 122.145 119.914 -0.006 0.000 2.409 173 V HA 0.526 4.646 4.120 -0.000 0.000 0.291 173 V C -0.983 175.099 176.094 -0.020 0.000 1.020 173 V CA -0.337 61.956 62.300 -0.012 0.000 0.848 173 V CB 1.114 32.928 31.823 -0.015 0.000 0.990 173 V HN 0.694 nan 8.190 nan 0.000 0.430 174 L N 4.647 125.859 121.223 -0.019 0.000 2.322 174 L HA 0.925 5.264 4.340 -0.000 0.000 0.281 174 L C 0.169 177.022 176.870 -0.028 0.000 1.014 174 L CA -0.044 54.782 54.840 -0.024 0.000 0.815 174 L CB 1.755 43.804 42.059 -0.016 0.000 1.247 174 L HN 0.780 nan 8.230 nan 0.000 0.421 175 A N 4.164 126.961 122.820 -0.038 0.000 2.515 175 A HA 0.950 5.270 4.320 -0.000 0.000 0.298 175 A C -2.860 174.701 177.584 -0.038 0.000 1.059 175 A CA -1.414 50.594 52.037 -0.048 0.000 0.698 175 A CB 1.881 20.829 19.000 -0.086 0.000 1.289 175 A HN 0.411 nan 8.150 nan 0.000 0.404 176 P HA 0.428 nan 4.420 nan 0.000 0.274 176 P C -0.755 176.537 177.300 -0.015 0.000 1.237 176 P CA -0.092 63.007 63.100 -0.001 0.000 0.793 176 P CB 1.154 32.877 31.700 0.039 0.000 0.977 177 V N 0.907 120.813 119.914 -0.014 0.000 2.577 177 V HA 0.607 4.727 4.120 -0.000 0.000 0.303 177 V C 0.862 176.930 176.094 -0.042 0.000 1.042 177 V CA -0.125 62.155 62.300 -0.034 0.000 0.872 177 V CB 1.342 33.141 31.823 -0.041 0.000 0.998 177 V HN 0.878 nan 8.190 nan 0.000 0.423 178 G N 2.811 111.563 108.800 -0.079 0.000 2.474 178 G HA2 0.381 4.341 3.960 -0.000 0.000 0.205 178 G HA3 0.381 4.341 3.960 -0.000 0.000 0.205 178 G C 1.101 175.813 174.900 -0.313 0.000 1.934 178 G CA 0.597 45.624 45.100 -0.122 0.000 0.713 178 G HN 0.918 nan 8.290 nan 0.000 0.773 179 G N -0.455 107.957 108.800 -0.647 0.000 2.880 179 G HA2 0.388 4.348 3.960 -0.000 0.000 0.209 179 G HA3 0.388 4.348 3.960 -0.000 0.000 0.209 179 G C 1.229 175.661 174.900 -0.780 0.000 1.157 179 G CA 0.997 45.202 45.100 -1.492 0.000 0.779 179 G HN 1.865 nan 8.290 nan 0.000 0.539 180 G N -1.006 107.590 108.800 -0.340 0.000 2.157 180 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.239 180 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.239 180 G C 1.298 176.201 174.900 0.004 0.000 0.982 180 G CA 0.674 45.707 45.100 -0.111 0.000 0.650 180 G HN 0.948 nan 8.290 nan 0.000 0.527 181 G N 0.484 109.342 108.800 0.097 0.000 2.421 181 G HA2 0.090 4.050 3.960 -0.000 0.000 0.216 181 G HA3 0.090 4.050 3.960 -0.000 0.000 0.216 181 G C 1.754 176.699 174.900 0.076 0.000 1.171 181 G CA 1.683 46.896 45.100 0.188 0.000 0.775 181 G HN 1.071 nan 8.290 nan 0.000 0.543 182 L N 0.406 121.620 121.223 -0.013 0.000 1.994 182 L HA 0.099 4.439 4.340 -0.000 0.000 0.208 182 L C 2.589 179.365 176.870 -0.157 0.000 1.071 182 L CA 1.480 56.173 54.840 -0.246 0.000 0.745 182 L CB -0.599 41.087 42.059 -0.621 0.000 0.892 182 L HN 0.195 nan 8.230 nan 0.000 0.431 183 L N -0.785 120.371 121.223 -0.111 0.000 2.127 183 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 183 L C 2.463 179.304 176.870 -0.048 0.000 1.089 183 L CA 1.470 56.263 54.840 -0.078 0.000 0.757 183 L CB -0.491 41.532 42.059 -0.061 0.000 0.899 183 L HN 0.500 nan 8.230 nan 0.000 0.434 184 A N -0.471 122.335 122.820 -0.024 0.000 1.897 184 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 184 A C 2.290 179.874 177.584 -0.001 0.000 1.181 184 A CA 1.389 53.424 52.037 -0.004 0.000 0.620 184 A CB -1.094 17.923 19.000 0.029 0.000 0.821 184 A HN 0.474 nan 8.150 nan 0.000 0.443 185 G N -0.278 108.523 108.800 0.002 0.000 2.421 185 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.216 185 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.216 185 G C 1.456 176.350 174.900 -0.009 0.000 1.171 185 G CA 1.161 46.266 45.100 0.010 0.000 0.775 185 G HN 0.340 nan 8.290 nan 0.000 0.543 186 L N 1.427 122.626 121.223 -0.040 0.000 2.012 186 L HA 0.056 4.396 4.340 -0.000 0.000 0.210 186 L C 3.255 180.109 176.870 -0.027 0.000 1.073 186 L CA 1.960 56.774 54.840 -0.043 0.000 0.748 186 L CB -0.927 41.088 42.059 -0.074 0.000 0.891 186 L HN 0.279 nan 8.230 nan 0.000 0.431 187 A N -1.888 120.915 122.820 -0.029 0.000 1.908 187 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 187 A C 2.292 179.867 177.584 -0.014 0.000 1.181 187 A CA 2.426 54.448 52.037 -0.024 0.000 0.627 187 A CB -1.143 17.839 19.000 -0.031 0.000 0.818 187 A HN 0.485 nan 8.150 nan 0.000 0.445 188 T N 0.287 114.837 114.554 -0.008 0.000 2.684 188 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 188 T C 2.219 176.923 174.700 0.006 0.000 1.036 188 T CA 1.780 63.881 62.100 0.002 0.000 1.148 188 T CB -0.490 68.386 68.868 0.013 0.000 0.863 188 T HN 0.627 nan 8.240 nan 0.000 0.436 189 A N 0.941 123.765 122.820 0.007 0.000 1.877 189 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 189 A C 2.608 180.194 177.584 0.004 0.000 1.186 189 A CA 1.500 53.543 52.037 0.009 0.000 0.620 189 A CB -1.003 18.001 19.000 0.007 0.000 0.822 189 A HN 0.350 nan 8.150 nan 0.000 0.443 190 V N 0.514 120.427 119.914 -0.001 0.000 2.261 190 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 190 V C 2.488 178.583 176.094 0.001 0.000 1.047 190 V CA 2.112 64.413 62.300 0.001 0.000 1.015 190 V CB -0.689 31.132 31.823 -0.003 0.000 0.642 190 V HN 0.384 nan 8.190 nan 0.000 0.446 191 K N 0.671 121.069 120.400 -0.004 0.000 2.152 191 K HA -0.058 4.261 4.320 -0.000 0.000 0.206 191 K C 2.208 178.805 176.600 -0.005 0.000 1.048 191 K CA 1.562 57.845 56.287 -0.007 0.000 0.933 191 K CB -0.912 31.580 32.500 -0.013 0.000 0.721 191 K HN 0.500 nan 8.250 nan 0.000 0.447 192 A N 0.594 123.413 122.820 -0.002 0.000 2.015 192 A HA -0.044 4.275 4.320 -0.000 0.000 0.219 192 A C 2.145 179.728 177.584 -0.002 0.000 1.163 192 A CA 1.041 53.077 52.037 -0.002 0.000 0.646 192 A CB -0.238 18.764 19.000 0.003 0.000 0.806 192 A HN 0.186 nan 8.150 nan 0.000 0.448 193 L N -1.169 120.055 121.223 0.002 0.000 2.362 193 L HA 0.117 4.457 4.340 -0.000 0.000 0.204 193 L C 0.529 177.402 176.870 0.006 0.000 1.060 193 L CA 0.890 55.733 54.840 0.004 0.000 0.827 193 L CB 0.271 42.338 42.059 0.012 0.000 1.027 193 L HN 0.397 nan 8.230 nan 0.000 0.474 194 S N -1.075 114.630 115.700 0.009 0.000 2.383 194 S HA 0.309 4.779 4.470 -0.000 0.000 0.196 194 S C -2.069 172.532 174.600 0.002 0.000 1.364 194 S CA -1.004 57.200 58.200 0.007 0.000 1.212 194 S CB 0.974 64.189 63.200 0.025 0.000 1.171 194 S HN -0.088 nan 8.310 nan 0.000 0.456 195 P HA -0.136 nan 4.420 nan 0.000 0.223 195 P C 1.461 178.755 177.300 -0.009 0.000 1.144 195 P CA 1.337 64.432 63.100 -0.009 0.000 0.783 195 P CB -0.398 31.294 31.700 -0.012 0.000 0.771 196 T N -4.844 109.705 114.554 -0.008 0.000 3.088 196 T HA 0.025 4.375 4.350 -0.000 0.000 0.259 196 T C 0.877 175.577 174.700 -0.001 0.000 1.122 196 T CA 0.268 62.363 62.100 -0.008 0.000 1.095 196 T CB -1.189 67.671 68.868 -0.012 0.000 0.930 196 T HN -0.039 nan 8.240 nan 0.000 0.508 197 T N 3.706 118.263 114.554 0.006 0.000 2.814 197 T HA 0.443 4.793 4.350 -0.000 0.000 0.297 197 T C -0.141 174.560 174.700 0.002 0.000 0.956 197 T CA -0.567 61.540 62.100 0.012 0.000 1.123 197 T CB 0.385 69.267 68.868 0.024 0.000 0.902 197 T HN 0.106 nan 8.240 nan 0.000 0.528 198 L N 4.353 125.576 121.223 0.000 0.000 2.410 198 L HA 0.228 4.568 4.340 -0.000 0.000 0.273 198 L C 0.101 176.963 176.870 -0.013 0.000 1.152 198 L CA 0.269 55.104 54.840 -0.008 0.000 0.855 198 L CB 0.565 42.619 42.059 -0.009 0.000 1.129 198 L HN 0.369 nan 8.230 nan 0.000 0.463 199 V N 5.661 125.562 119.914 -0.021 0.000 2.304 199 V HA 0.371 4.491 4.120 -0.000 0.000 0.278 199 V C -0.320 175.754 176.094 -0.034 0.000 1.018 199 V CA -0.551 61.733 62.300 -0.026 0.000 0.814 199 V CB 1.136 32.942 31.823 -0.028 0.000 1.021 199 V HN 0.396 nan 8.190 nan 0.000 0.440 200 L N 4.467 125.668 121.223 -0.036 0.000 2.307 200 L HA 0.802 5.142 4.340 -0.000 0.000 0.284 200 L C 0.852 177.693 176.870 -0.049 0.000 1.023 200 L CA 0.173 54.986 54.840 -0.046 0.000 0.810 200 L CB 1.464 43.492 42.059 -0.052 0.000 1.231 200 L HN 0.607 nan 8.230 nan 0.000 0.423 201 G N 1.837 110.607 108.800 -0.050 0.000 2.451 201 G HA2 0.657 4.617 3.960 -0.000 0.000 0.303 201 G HA3 0.657 4.617 3.960 -0.000 0.000 0.303 201 G C -1.082 173.788 174.900 -0.051 0.000 1.166 201 G CA -0.403 44.668 45.100 -0.047 0.000 0.884 201 G HN 0.369 nan 8.290 nan 0.000 0.514 202 V N 0.909 120.799 119.914 -0.041 0.000 2.841 202 V HA 0.642 4.762 4.120 -0.000 0.000 0.310 202 V C -0.469 175.613 176.094 -0.020 0.000 1.090 202 V CA -0.733 61.544 62.300 -0.037 0.000 0.930 202 V CB 1.749 33.556 31.823 -0.027 0.000 1.014 202 V HN 1.054 nan 8.190 nan 0.000 0.425 203 E N 4.417 124.609 120.200 -0.014 0.000 2.390 203 E HA 0.576 4.926 4.350 -0.000 0.000 0.277 203 E C -3.187 173.418 176.600 0.008 0.000 0.939 203 E CA -2.196 54.202 56.400 -0.003 0.000 0.769 203 E CB 2.952 32.647 29.700 -0.009 0.000 1.251 203 E HN 0.399 nan 8.360 nan 0.000 0.450 204 P HA -0.061 nan 4.420 nan 0.000 0.268 204 P C 0.515 177.826 177.300 0.017 0.000 1.205 204 P CA 0.202 63.313 63.100 0.018 0.000 0.771 204 P CB 0.930 32.639 31.700 0.016 0.000 0.858 205 E N 2.808 123.023 120.200 0.024 0.000 2.160 205 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 205 E C 1.347 177.956 176.600 0.016 0.000 0.991 205 E CA 1.433 57.847 56.400 0.024 0.000 0.810 205 E CB -0.639 29.079 29.700 0.030 0.000 0.742 205 E HN 0.439 nan 8.360 nan 0.000 0.466 206 A N 0.766 123.594 122.820 0.013 0.000 2.235 206 A HA 0.379 4.699 4.320 -0.000 0.000 0.208 206 A C 1.480 179.069 177.584 0.007 0.000 1.172 206 A CA 0.670 52.713 52.037 0.009 0.000 0.786 206 A CB -0.041 18.964 19.000 0.008 0.000 0.804 206 A HN 0.376 nan 8.150 nan 0.000 0.479 207 A N 0.837 123.661 122.820 0.007 0.000 3.292 207 A HA 0.437 4.757 4.320 -0.000 0.000 0.231 207 A C -0.337 177.247 177.584 0.001 0.000 0.952 207 A CA 0.029 52.069 52.037 0.003 0.000 1.044 207 A CB -0.306 18.696 19.000 0.004 0.000 1.236 207 A HN 0.302 nan 8.150 nan 0.000 0.525 208 D N -0.641 119.761 120.400 0.003 0.000 3.134 208 D HA 0.141 4.781 4.640 -0.000 0.000 0.248 208 D C 0.434 176.735 176.300 0.001 0.000 1.273 208 D CA 0.171 54.173 54.000 0.003 0.000 0.904 208 D CB -0.139 40.665 40.800 0.007 0.000 1.089 208 D HN 0.588 nan 8.370 nan 0.000 0.478 209 D N -0.326 120.071 120.400 -0.004 0.000 2.183 209 D HA -0.077 4.563 4.640 -0.000 0.000 0.205 209 D C 1.961 178.261 176.300 0.001 0.000 0.962 209 D CA 0.500 54.495 54.000 -0.008 0.000 0.849 209 D CB -0.030 40.759 40.800 -0.019 0.000 0.978 209 D HN 0.217 nan 8.370 nan 0.000 0.488 210 A N 0.860 123.682 122.820 0.004 0.000 1.933 210 A HA -0.197 4.122 4.320 -0.000 0.000 0.218 210 A C 2.177 179.792 177.584 0.051 0.000 1.175 210 A CA 1.653 53.709 52.037 0.032 0.000 0.628 210 A CB -0.743 18.264 19.000 0.011 0.000 0.814 210 A HN 0.225 nan 8.150 nan 0.000 0.444 211 K N -0.329 120.086 120.400 0.024 0.000 2.026 211 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 211 K C 2.158 178.778 176.600 0.034 0.000 1.048 211 K CA 1.406 57.706 56.287 0.021 0.000 0.929 211 K CB -0.176 32.327 32.500 0.004 0.000 0.713 211 K HN 0.434 nan 8.250 nan 0.000 0.439 212 R N -0.028 120.489 120.500 0.028 0.000 2.189 212 R HA 0.022 4.362 4.340 -0.000 0.000 0.218 212 R C 2.312 178.639 176.300 0.046 0.000 1.074 212 R CA 0.958 57.075 56.100 0.029 0.000 0.991 212 R CB 0.041 30.349 30.300 0.014 0.000 0.883 212 R HN 0.119 nan 8.270 nan 0.000 0.457 213 S N 1.044 116.782 115.700 0.063 0.000 2.387 213 S HA 0.025 4.495 4.470 -0.000 0.000 0.226 213 S C 1.873 176.634 174.600 0.268 0.000 1.026 213 S CA 0.750 59.008 58.200 0.096 0.000 0.972 213 S CB 0.010 63.237 63.200 0.046 0.000 0.814 213 S HN 0.210 nan 8.310 nan 0.000 0.477 214 L N 1.199 122.560 121.223 0.230 0.000 2.141 214 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 214 L C 2.407 179.338 176.870 0.101 0.000 1.094 214 L CA 1.133 56.072 54.840 0.165 0.000 0.763 214 L CB -0.547 41.550 42.059 0.064 0.000 0.908 214 L HN 0.341 nan 8.230 nan 0.000 0.437 215 E N 0.389 120.636 120.200 0.079 0.000 2.072 215 E HA -0.159 4.190 4.350 -0.000 0.000 0.191 215 E C 1.931 178.566 176.600 0.058 0.000 0.985 215 E CA 1.197 57.628 56.400 0.051 0.000 0.801 215 E CB -0.092 29.629 29.700 0.036 0.000 0.750 215 E HN 0.456 nan 8.360 nan 0.000 0.452 216 A N 0.106 122.972 122.820 0.076 0.000 2.307 216 A HA 0.326 4.646 4.320 -0.000 0.000 0.218 216 A C 1.611 179.259 177.584 0.106 0.000 1.228 216 A CA 0.564 52.642 52.037 0.068 0.000 0.857 216 A CB -0.305 18.720 19.000 0.042 0.000 0.897 216 A HN 0.301 nan 8.150 nan 0.000 0.495 217 G N 0.387 109.287 108.800 0.167 0.000 2.212 217 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.267 217 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.267 217 G C 0.239 175.356 174.900 0.361 0.000 1.002 217 G CA 0.939 46.175 45.100 0.227 0.000 0.729 217 G HN 1.264 nan 8.290 nan 0.000 0.517 218 R N -1.523 119.149 120.500 0.287 0.000 2.710 218 R HA 0.671 5.011 4.340 -0.000 0.000 0.270 218 R C -0.512 175.538 176.300 -0.416 0.000 1.021 218 R CA -1.431 54.653 56.100 -0.027 0.000 0.889 218 R CB 0.985 31.273 30.300 -0.021 0.000 1.243 218 R HN 0.111 nan 8.270 nan 0.000 0.464 219 I N 2.800 122.930 120.570 -0.735 0.000 2.452 219 I HA 0.138 4.308 4.170 -0.000 0.000 0.287 219 I C 0.033 175.986 176.117 -0.273 0.000 1.079 219 I CA -0.229 60.693 61.300 -0.630 0.000 1.387 219 I CB 0.445 38.093 38.000 -0.587 0.000 1.404 219 I HN 0.295 nan 8.210 nan 0.000 0.522 220 L N 7.330 128.441 121.223 -0.185 0.000 2.334 220 L HA 0.621 4.961 4.340 -0.000 0.000 0.270 220 L C -0.139 176.683 176.870 -0.080 0.000 1.018 220 L CA -0.858 53.923 54.840 -0.098 0.000 0.811 220 L CB 1.522 43.547 42.059 -0.058 0.000 1.271 220 L HN 0.565 nan 8.230 nan 0.000 0.443 221 R N 1.872 122.341 120.500 -0.051 0.000 2.575 221 R HA 0.534 4.874 4.340 -0.000 0.000 0.293 221 R C -1.293 174.996 176.300 -0.018 0.000 0.983 221 R CA -0.865 55.215 56.100 -0.034 0.000 0.887 221 R CB 2.048 32.331 30.300 -0.027 0.000 1.184 221 R HN 0.444 nan 8.270 nan 0.000 0.445 222 L N 3.292 124.509 121.223 -0.011 0.000 2.453 222 L HA -0.003 4.337 4.340 -0.000 0.000 0.272 222 L C 1.843 178.714 176.870 0.000 0.000 1.182 222 L CA 0.300 55.138 54.840 -0.004 0.000 0.858 222 L CB 0.549 42.608 42.059 0.000 0.000 1.120 222 L HN 0.819 nan 8.230 nan 0.000 0.474 223 E N 2.193 122.393 120.200 0.001 0.000 2.216 223 E HA 0.093 4.443 4.350 -0.000 0.000 0.192 223 E C 0.374 176.977 176.600 0.006 0.000 0.988 223 E CA 0.602 57.003 56.400 0.003 0.000 0.834 223 E CB 0.342 30.042 29.700 0.001 0.000 0.772 223 E HN 0.625 nan 8.360 nan 0.000 0.479 224 A N 1.190 124.015 122.820 0.007 0.000 2.587 224 A HA 0.521 4.841 4.320 -0.000 0.000 0.293 224 A C -2.814 174.776 177.584 0.011 0.000 1.087 224 A CA -1.756 50.287 52.037 0.010 0.000 0.692 224 A CB 1.076 20.081 19.000 0.008 0.000 1.291 224 A HN -0.094 nan 8.150 nan 0.000 0.407 225 P HA 0.169 nan 4.420 nan 0.000 0.260 225 P C -2.213 175.095 177.300 0.012 0.000 1.172 225 P CA -0.040 63.069 63.100 0.015 0.000 0.760 225 P CB -0.105 31.605 31.700 0.017 0.000 0.773 226 P HA 0.171 nan 4.420 nan 0.000 0.272 226 P C -0.444 176.861 177.300 0.009 0.000 1.230 226 P CA -0.242 62.864 63.100 0.009 0.000 0.788 226 P CB 0.935 32.640 31.700 0.008 0.000 0.949 227 R N 0.662 121.167 120.500 0.008 0.000 2.296 227 R HA 0.451 4.791 4.340 -0.000 0.000 0.327 227 R C -0.084 176.220 176.300 0.007 0.000 1.137 227 R CA 0.078 56.182 56.100 0.007 0.000 1.020 227 R CB -0.116 30.187 30.300 0.005 0.000 1.110 227 R HN 0.532 nan 8.270 nan 0.000 0.499 228 T N 0.257 114.816 114.554 0.008 0.000 2.889 228 T HA 0.169 4.519 4.350 -0.000 0.000 0.315 228 T C 0.461 175.167 174.700 0.009 0.000 1.291 228 T CA -0.759 61.346 62.100 0.009 0.000 1.028 228 T CB 1.611 70.486 68.868 0.011 0.000 1.235 228 T HN 0.620 nan 8.240 nan 0.000 0.491 229 R N 1.757 122.262 120.500 0.008 0.000 2.189 229 R HA 0.229 4.569 4.340 -0.000 0.000 0.218 229 R C 1.047 177.356 176.300 0.015 0.000 1.074 229 R CA 0.939 57.044 56.100 0.008 0.000 0.991 229 R CB -0.354 29.948 30.300 0.002 0.000 0.883 229 R HN 0.614 nan 8.270 nan 0.000 0.457 230 A N 2.721 125.552 122.820 0.019 0.000 3.026 230 A HA 0.013 4.333 4.320 -0.000 0.000 0.272 230 A C 0.726 178.328 177.584 0.029 0.000 1.782 230 A CA -0.100 51.953 52.037 0.026 0.000 1.451 230 A CB -0.421 18.596 19.000 0.028 0.000 1.081 230 A HN 0.557 nan 8.150 nan 0.000 0.611 231 D N 1.295 121.712 120.400 0.028 0.000 2.311 231 D HA -0.173 4.466 4.640 -0.000 0.000 0.212 231 D C 1.315 177.638 176.300 0.037 0.000 0.972 231 D CA 1.354 55.371 54.000 0.029 0.000 0.887 231 D CB -0.132 40.684 40.800 0.027 0.000 0.915 231 D HN 0.462 nan 8.370 nan 0.000 0.497 232 G N 0.942 109.768 108.800 0.044 0.000 2.572 232 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.216 232 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.216 232 G C 1.340 176.275 174.900 0.058 0.000 1.133 232 G CA 0.785 45.918 45.100 0.056 0.000 0.791 232 G HN 0.415 nan 8.290 nan 0.000 0.538 233 V N -2.834 117.106 119.914 0.043 0.000 2.759 233 V HA 0.504 4.624 4.120 -0.000 0.000 0.342 233 V C 0.806 176.908 176.094 0.014 0.000 1.228 233 V CA -0.747 61.568 62.300 0.025 0.000 1.302 233 V CB 0.043 31.877 31.823 0.019 0.000 1.496 233 V HN 0.162 nan 8.190 nan 0.000 0.628 234 R N 1.224 121.738 120.500 0.024 0.000 2.391 234 R HA 0.186 4.526 4.340 -0.000 0.000 0.249 234 R C 0.878 177.192 176.300 0.024 0.000 0.957 234 R CA 0.442 56.555 56.100 0.021 0.000 1.093 234 R CB 0.157 30.472 30.300 0.026 0.000 1.156 234 R HN 0.793 nan 8.270 nan 0.000 0.526 235 T N -1.686 112.879 114.554 0.018 0.000 2.939 235 T HA 0.002 4.352 4.350 -0.000 0.000 0.319 235 T C 1.416 176.126 174.700 0.017 0.000 1.082 235 T CA -0.134 61.983 62.100 0.027 0.000 1.133 235 T CB 0.927 69.772 68.868 -0.037 0.000 1.019 235 T HN 0.089 nan 8.240 nan 0.000 0.548 236 L N 1.365 122.612 121.223 0.040 0.000 2.240 236 L HA 0.145 4.485 4.340 -0.000 0.000 0.211 236 L C 1.436 178.311 176.870 0.007 0.000 1.106 236 L CA 0.611 55.467 54.840 0.026 0.000 0.793 236 L CB -0.463 41.620 42.059 0.040 0.000 0.927 236 L HN 1.040 nan 8.230 nan 0.000 0.446 237 S N -2.119 113.584 115.700 0.004 0.000 2.615 237 S HA 0.409 4.878 4.470 -0.000 0.000 0.268 237 S C -0.842 173.725 174.600 -0.056 0.000 1.146 237 S CA -1.026 57.158 58.200 -0.027 0.000 0.818 237 S CB 0.782 63.968 63.200 -0.024 0.000 1.111 237 S HN -0.042 nan 8.310 nan 0.000 0.465 238 L N 1.592 122.775 121.223 -0.068 0.000 2.464 238 L HA 0.541 4.881 4.340 -0.000 0.000 0.264 238 L C 1.484 178.372 176.870 0.030 0.000 1.199 238 L CA -0.064 54.732 54.840 -0.073 0.000 0.818 238 L CB 0.185 42.266 42.059 0.037 0.000 1.102 238 L HN 1.032 nan 8.230 nan 0.000 0.473 239 G N 0.539 109.409 108.800 0.117 0.000 2.606 239 G HA2 0.144 4.104 3.960 -0.000 0.000 0.252 239 G HA3 0.144 4.104 3.960 -0.000 0.000 0.252 239 G C 0.365 175.378 174.900 0.189 0.000 1.206 239 G CA -0.350 44.950 45.100 0.335 0.000 0.861 239 G HN 0.760 nan 8.290 nan 0.000 0.561 240 E N -0.407 119.871 120.200 0.130 0.000 2.285 240 E HA 0.010 4.360 4.350 -0.000 0.000 0.194 240 E C 2.411 179.088 176.600 0.128 0.000 0.997 240 E CA 0.333 56.795 56.400 0.103 0.000 0.845 240 E CB 0.152 29.879 29.700 0.045 0.000 0.782 240 E HN 0.297 nan 8.360 nan 0.000 0.491 241 R N -0.032 120.535 120.500 0.111 0.000 2.254 241 R HA 0.067 4.407 4.340 -0.000 0.000 0.195 241 R C 1.725 178.096 176.300 0.117 0.000 0.957 241 R CA 1.365 57.521 56.100 0.094 0.000 1.024 241 R CB -0.076 30.259 30.300 0.057 0.000 0.952 241 R HN 0.388 nan 8.270 nan 0.000 0.484 242 T N -2.701 111.949 114.554 0.161 0.000 3.033 242 T HA -0.028 4.322 4.350 -0.000 0.000 0.248 242 T C 1.802 176.578 174.700 0.127 0.000 1.040 242 T CA 0.051 62.232 62.100 0.135 0.000 1.133 242 T CB -0.514 68.440 68.868 0.143 0.000 0.895 242 T HN 0.048 nan 8.240 nan 0.000 0.465 243 F N 4.985 124.948 119.950 0.021 0.000 2.063 243 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 243 F C -0.743 175.060 175.800 0.005 0.000 1.109 243 F CA 1.517 59.521 58.000 0.006 0.000 1.212 243 F CB -1.208 37.797 39.000 0.008 0.000 0.973 243 F HN 0.154 nan 8.300 nan 0.000 0.480 244 P HA -0.187 nan 4.420 nan 0.000 0.218 244 P C 2.098 179.290 177.300 -0.180 0.000 1.149 244 P CA 1.958 64.937 63.100 -0.201 0.000 0.817 244 P CB -0.310 31.376 31.700 -0.023 0.000 0.785 245 I N -0.885 119.626 120.570 -0.097 0.000 2.394 245 I HA -0.173 3.996 4.170 -0.000 0.000 0.251 245 I C 2.605 178.657 176.117 -0.108 0.000 1.136 245 I CA 0.936 62.192 61.300 -0.073 0.000 1.425 245 I CB -0.507 37.479 38.000 -0.023 0.000 1.079 245 I HN -0.146 nan 8.210 nan 0.000 0.425 246 L N 0.066 121.201 121.223 -0.147 0.000 2.044 246 L HA -0.142 4.198 4.340 -0.000 0.000 0.205 246 L C 2.715 179.463 176.870 -0.203 0.000 1.075 246 L CA 1.310 56.061 54.840 -0.149 0.000 0.747 246 L CB -0.637 41.352 42.059 -0.117 0.000 0.903 246 L HN 0.135 nan 8.230 nan 0.000 0.435 247 R N -0.100 120.187 120.500 -0.355 0.000 2.120 247 R HA -0.195 4.144 4.340 -0.000 0.000 0.234 247 R C 2.232 178.424 176.300 -0.180 0.000 1.123 247 R CA 1.486 57.401 56.100 -0.308 0.000 0.975 247 R CB -0.092 29.934 30.300 -0.455 0.000 0.866 247 R HN 0.438 nan 8.270 nan 0.000 0.446 248 E N 0.385 120.488 120.200 -0.161 0.000 2.122 248 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 248 E C 1.302 177.858 176.600 -0.074 0.000 0.977 248 E CA 0.679 57.019 56.400 -0.101 0.000 0.820 248 E CB 0.337 29.985 29.700 -0.086 0.000 0.770 248 E HN 0.198 nan 8.360 nan 0.000 0.462 249 R N -0.121 120.335 120.500 -0.074 0.000 2.437 249 R HA 0.253 4.593 4.340 -0.000 0.000 0.257 249 R C -0.405 175.864 176.300 -0.050 0.000 0.927 249 R CA -0.233 55.835 56.100 -0.053 0.000 1.078 249 R CB 1.755 32.030 30.300 -0.041 0.000 1.161 249 R HN -0.067 nan 8.270 nan 0.000 0.529 250 V N 1.543 121.419 119.914 -0.062 0.000 2.472 250 V HA 0.094 4.214 4.120 -0.000 0.000 0.290 250 V C 0.426 176.491 176.094 -0.049 0.000 1.037 250 V CA -0.396 61.872 62.300 -0.053 0.000 0.908 250 V CB 1.933 33.721 31.823 -0.057 0.000 0.985 250 V HN 0.121 nan 8.190 nan 0.000 0.454 251 D N 2.877 123.253 120.400 -0.040 0.000 2.347 251 D HA 0.256 4.896 4.640 -0.000 0.000 0.213 251 D C 0.771 177.050 176.300 -0.035 0.000 0.985 251 D CA 1.192 55.172 54.000 -0.035 0.000 0.879 251 D CB 1.042 41.825 40.800 -0.028 0.000 0.919 251 D HN 0.796 nan 8.370 nan 0.000 0.526 252 G N 0.144 108.920 108.800 -0.040 0.000 2.339 252 G HA2 0.264 4.224 3.960 -0.000 0.000 0.302 252 G HA3 0.264 4.224 3.960 -0.000 0.000 0.302 252 G C -1.904 172.968 174.900 -0.048 0.000 1.425 252 G CA -0.811 44.265 45.100 -0.040 0.000 0.899 252 G HN -0.062 nan 8.290 nan 0.000 0.619 253 I N 0.594 121.136 120.570 -0.048 0.000 2.466 253 I HA 0.520 4.690 4.170 -0.000 0.000 0.289 253 I C -0.605 175.461 176.117 -0.086 0.000 1.026 253 I CA -0.776 60.491 61.300 -0.055 0.000 1.078 253 I CB 1.250 39.232 38.000 -0.030 0.000 1.249 253 I HN 0.331 nan 8.210 nan 0.000 0.429 254 L N 5.269 126.413 121.223 -0.130 0.000 2.334 254 L HA 0.617 4.957 4.340 -0.000 0.000 0.275 254 L C 0.768 177.561 176.870 -0.129 0.000 1.036 254 L CA -0.234 54.466 54.840 -0.233 0.000 0.807 254 L CB 1.624 43.422 42.059 -0.434 0.000 1.231 254 L HN 0.714 nan 8.230 nan 0.000 0.438 255 T N -0.740 113.770 114.554 -0.074 0.000 2.888 255 T HA 0.874 5.224 4.350 -0.000 0.000 0.284 255 T C -0.483 174.293 174.700 0.127 0.000 1.017 255 T CA -0.748 61.370 62.100 0.029 0.000 1.022 255 T CB 1.669 70.564 68.868 0.044 0.000 1.013 255 T HN 0.239 nan 8.240 nan 0.000 0.465 256 V N 2.073 122.042 119.914 0.093 0.000 2.876 256 V HA 0.663 4.783 4.120 -0.000 0.000 0.312 256 V C 0.341 176.469 176.094 0.057 0.000 1.085 256 V CA -0.978 61.385 62.300 0.104 0.000 0.945 256 V CB 2.461 34.335 31.823 0.085 0.000 1.017 256 V HN 1.279 nan 8.190 nan 0.000 0.428 257 S N 2.069 117.794 115.700 0.041 0.000 2.617 257 S HA 0.317 4.787 4.470 -0.000 0.000 0.269 257 S C 0.727 175.337 174.600 0.016 0.000 1.292 257 S CA -0.473 57.740 58.200 0.021 0.000 1.010 257 S CB 1.198 64.403 63.200 0.008 0.000 0.944 257 S HN 0.684 nan 8.310 nan 0.000 0.536 258 E N 1.375 121.580 120.200 0.009 0.000 2.204 258 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 258 E C 1.964 178.564 176.600 -0.000 0.000 0.990 258 E CA 1.176 57.579 56.400 0.005 0.000 0.821 258 E CB -0.217 29.483 29.700 0.001 0.000 0.750 258 E HN 0.842 nan 8.360 nan 0.000 0.477 259 E N 0.934 121.132 120.200 -0.002 0.000 2.072 259 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 259 E C 2.053 178.650 176.600 -0.005 0.000 0.985 259 E CA 1.096 57.492 56.400 -0.007 0.000 0.801 259 E CB -0.440 29.255 29.700 -0.010 0.000 0.750 259 E HN 0.173 nan 8.360 nan 0.000 0.452 260 A N 2.032 124.852 122.820 0.000 0.000 1.930 260 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 260 A C 2.340 179.930 177.584 0.010 0.000 1.175 260 A CA 0.774 52.814 52.037 0.005 0.000 0.627 260 A CB -0.691 18.316 19.000 0.012 0.000 0.815 260 A HN 0.212 nan 8.150 nan 0.000 0.443 261 L N -1.027 120.203 121.223 0.012 0.000 1.976 261 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 261 L C 2.541 179.413 176.870 0.004 0.000 1.071 261 L CA 1.804 56.651 54.840 0.013 0.000 0.746 261 L CB -0.364 41.702 42.059 0.013 0.000 0.890 261 L HN 0.460 nan 8.230 nan 0.000 0.432 262 L N 0.396 121.616 121.223 -0.005 0.000 2.043 262 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 262 L C 2.413 179.272 176.870 -0.017 0.000 1.075 262 L CA 2.156 56.985 54.840 -0.018 0.000 0.752 262 L CB -0.662 41.382 42.059 -0.026 0.000 0.891 262 L HN 0.305 nan 8.230 nan 0.000 0.432 263 E N -0.453 119.740 120.200 -0.010 0.000 2.110 263 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 263 E C 2.076 178.679 176.600 0.005 0.000 0.988 263 E CA 1.430 57.827 56.400 -0.006 0.000 0.804 263 E CB -0.332 29.366 29.700 -0.004 0.000 0.745 263 E HN 0.541 nan 8.360 nan 0.000 0.458 264 A N 0.685 123.511 122.820 0.009 0.000 1.902 264 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 264 A C 2.072 179.670 177.584 0.023 0.000 1.181 264 A CA 1.711 53.759 52.037 0.017 0.000 0.623 264 A CB -0.613 18.399 19.000 0.019 0.000 0.818 264 A HN 0.368 nan 8.150 nan 0.000 0.443 265 E N -0.773 119.439 120.200 0.019 0.000 2.058 265 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 265 E C 2.319 178.952 176.600 0.056 0.000 0.997 265 E CA 1.300 57.720 56.400 0.032 0.000 0.801 265 E CB -0.200 29.505 29.700 0.008 0.000 0.746 265 E HN 0.591 nan 8.360 nan 0.000 0.450 266 R N 0.854 121.363 120.500 0.015 0.000 2.083 266 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 266 R C 2.401 178.753 176.300 0.086 0.000 1.137 266 R CA 1.175 57.286 56.100 0.019 0.000 0.951 266 R CB -0.239 30.048 30.300 -0.021 0.000 0.851 266 R HN 0.155 nan 8.270 nan 0.000 0.434 267 L N 0.533 121.790 121.223 0.058 0.000 2.046 267 L HA -0.221 4.118 4.340 -0.000 0.000 0.208 267 L C 2.479 179.391 176.870 0.070 0.000 1.077 267 L CA 1.208 56.082 54.840 0.056 0.000 0.747 267 L CB -0.378 41.700 42.059 0.033 0.000 0.896 267 L HN 0.299 nan 8.230 nan 0.000 0.432 268 L N -1.566 119.699 121.223 0.070 0.000 2.017 268 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 268 L C 2.499 179.422 176.870 0.087 0.000 1.073 268 L CA 1.328 56.199 54.840 0.052 0.000 0.745 268 L CB -0.493 41.579 42.059 0.021 0.000 0.894 268 L HN 0.129 nan 8.230 nan 0.000 0.432 269 F N 1.008 120.948 119.950 -0.016 0.000 2.026 269 F HA -0.333 4.195 4.527 0.001 0.000 0.296 269 F C 2.886 178.689 175.800 0.004 0.000 1.133 269 F CA 2.471 60.469 58.000 -0.004 0.000 1.188 269 F CB -0.408 38.590 39.000 -0.004 0.000 0.968 269 F HN 0.176 nan 8.300 nan 0.000 0.476 270 T N -1.876 112.878 114.554 0.332 0.000 2.904 270 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 270 T C 1.973 176.718 174.700 0.075 0.000 1.059 270 T CA 1.204 63.423 62.100 0.198 0.000 1.137 270 T CB -0.253 68.726 68.868 0.185 0.000 0.879 270 T HN 0.127 nan 8.240 nan 0.000 0.467 271 R N 1.167 121.703 120.500 0.059 0.000 2.128 271 R HA 0.187 4.527 4.340 -0.000 0.000 0.211 271 R C 2.698 179.004 176.300 0.010 0.000 1.067 271 R CA 1.554 57.672 56.100 0.030 0.000 1.010 271 R CB -0.454 29.864 30.300 0.030 0.000 0.922 271 R HN 0.675 nan 8.270 nan 0.000 0.457 272 T N -2.057 112.498 114.554 0.002 0.000 3.040 272 T HA 0.164 4.514 4.350 -0.000 0.000 0.250 272 T C 0.175 174.855 174.700 -0.032 0.000 1.058 272 T CA -0.361 61.734 62.100 -0.009 0.000 0.988 272 T CB 0.269 69.134 68.868 -0.004 0.000 0.993 272 T HN -0.064 nan 8.240 nan 0.000 0.519 273 K N 0.948 121.303 120.400 -0.074 0.000 3.069 273 K HA -0.119 4.201 4.320 -0.000 0.000 0.267 273 K C -0.638 175.878 176.600 -0.140 0.000 1.082 273 K CA 0.659 56.854 56.287 -0.154 0.000 0.782 273 K CB -1.892 30.547 32.500 -0.102 0.000 1.230 273 K HN 0.528 nan 8.250 nan 0.000 0.488 274 Q N -0.178 119.559 119.800 -0.105 0.000 2.274 274 Q HA 0.427 4.767 4.340 -0.000 0.000 0.260 274 Q C 0.036 175.992 176.000 -0.074 0.000 0.974 274 Q CA -0.748 55.035 55.803 -0.033 0.000 0.876 274 Q CB 2.080 30.798 28.738 -0.033 0.000 1.297 274 Q HN -0.005 nan 8.270 nan 0.000 0.446 275 V N 2.927 122.854 119.914 0.021 0.000 2.339 275 V HA 0.214 4.334 4.120 -0.000 0.000 0.261 275 V C -0.222 175.909 176.094 0.062 0.000 1.058 275 V CA -0.322 62.021 62.300 0.073 0.000 0.897 275 V CB 0.922 32.817 31.823 0.121 0.000 1.052 275 V HN 0.422 nan 8.190 nan 0.000 0.480 276 V N 5.944 125.870 119.914 0.020 0.000 2.448 276 V HA 0.347 4.467 4.120 -0.000 0.000 0.295 276 V C 0.321 176.445 176.094 0.051 0.000 1.025 276 V CA -0.931 61.354 62.300 -0.025 0.000 0.859 276 V CB 1.909 33.659 31.823 -0.122 0.000 0.988 276 V HN 0.982 nan 8.190 nan 0.000 0.431 277 E N 7.224 127.462 120.200 0.063 0.000 2.404 277 E HA 0.150 4.499 4.350 -0.000 0.000 0.261 277 E C -1.706 174.924 176.600 0.049 0.000 1.074 277 E CA -1.290 55.148 56.400 0.063 0.000 0.917 277 E CB 0.418 30.157 29.700 0.065 0.000 0.965 277 E HN 0.387 nan 8.360 nan 0.000 0.433 278 P HA -0.275 nan 4.420 nan 0.000 0.218 278 P C 1.059 178.381 177.300 0.037 0.000 1.154 278 P CA 1.696 64.814 63.100 0.031 0.000 0.872 278 P CB -0.173 31.540 31.700 0.022 0.000 0.790 279 T N -0.765 113.817 114.554 0.047 0.000 2.881 279 T HA -0.037 4.313 4.350 -0.000 0.000 0.270 279 T C 2.044 176.785 174.700 0.068 0.000 1.068 279 T CA 1.606 63.740 62.100 0.057 0.000 1.131 279 T CB -0.975 67.935 68.868 0.071 0.000 0.871 279 T HN 0.273 nan 8.240 nan 0.000 0.479 280 G N 0.392 109.233 108.800 0.069 0.000 2.712 280 G HA2 0.243 4.203 3.960 -0.000 0.000 0.212 280 G HA3 0.243 4.203 3.960 -0.000 0.000 0.212 280 G C 1.351 176.273 174.900 0.037 0.000 1.142 280 G CA 0.494 45.636 45.100 0.070 0.000 0.789 280 G HN 0.557 nan 8.290 nan 0.000 0.535 281 A N -0.002 122.835 122.820 0.029 0.000 2.308 281 A HA 0.464 4.783 4.320 -0.000 0.000 0.217 281 A C 2.066 179.664 177.584 0.023 0.000 1.216 281 A CA -0.177 51.871 52.037 0.019 0.000 0.864 281 A CB -0.076 18.935 19.000 0.019 0.000 0.902 281 A HN 0.296 nan 8.150 nan 0.000 0.499 282 L N -0.130 121.110 121.223 0.028 0.000 2.012 282 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 282 L C -0.505 176.379 176.870 0.023 0.000 1.073 282 L CA 1.684 56.539 54.840 0.026 0.000 0.748 282 L CB -1.271 40.804 42.059 0.025 0.000 0.891 282 L HN 0.220 nan 8.230 nan 0.000 0.431 283 P HA -0.233 nan 4.420 nan 0.000 0.216 283 P C 1.926 179.238 177.300 0.020 0.000 1.153 283 P CA 1.459 64.567 63.100 0.012 0.000 0.858 283 P CB 0.054 31.759 31.700 0.008 0.000 0.789 284 L N -1.276 119.960 121.223 0.021 0.000 2.156 284 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 284 L C 2.096 178.985 176.870 0.033 0.000 1.095 284 L CA 1.407 56.261 54.840 0.024 0.000 0.770 284 L CB -0.718 41.351 42.059 0.017 0.000 0.914 284 L HN -0.044 nan 8.230 nan 0.000 0.439 285 A N -0.161 122.681 122.820 0.036 0.000 1.933 285 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 285 A C 2.429 180.060 177.584 0.078 0.000 1.175 285 A CA 1.517 53.580 52.037 0.044 0.000 0.628 285 A CB -0.597 18.427 19.000 0.040 0.000 0.814 285 A HN 0.516 nan 8.150 nan 0.000 0.444 286 A N -0.512 122.361 122.820 0.088 0.000 1.933 286 A HA 0.010 4.329 4.320 -0.000 0.000 0.218 286 A C 2.155 179.842 177.584 0.172 0.000 1.175 286 A CA 1.735 53.864 52.037 0.153 0.000 0.628 286 A CB -0.798 18.230 19.000 0.046 0.000 0.814 286 A HN 0.409 nan 8.150 nan 0.000 0.444 287 V N 0.135 120.102 119.914 0.088 0.000 2.515 287 V HA -0.206 3.914 4.120 -0.000 0.000 0.250 287 V C 2.459 178.587 176.094 0.056 0.000 1.058 287 V CA 1.610 63.952 62.300 0.069 0.000 1.064 287 V CB -0.729 31.118 31.823 0.040 0.000 0.675 287 V HN 0.553 nan 8.190 nan 0.000 0.461 288 L N -0.385 120.865 121.223 0.045 0.000 2.093 288 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 288 L C 2.453 179.313 176.870 -0.016 0.000 1.085 288 L CA 1.595 56.444 54.840 0.015 0.000 0.755 288 L CB -0.448 41.618 42.059 0.012 0.000 0.904 288 L HN 0.380 nan 8.230 nan 0.000 0.435 289 E N -1.238 118.948 120.200 -0.024 0.000 2.400 289 E HA -0.041 4.309 4.350 -0.000 0.000 0.195 289 E C 0.563 176.894 176.600 -0.447 0.000 1.012 289 E CA 0.418 56.691 56.400 -0.211 0.000 0.875 289 E CB 0.358 29.910 29.700 -0.247 0.000 0.859 289 E HN 0.614 nan 8.360 nan 0.000 0.498 290 H N -1.346 117.725 119.070 0.002 0.000 2.767 290 H HA 0.221 4.777 4.556 -0.000 0.000 0.260 290 H C 1.507 176.836 175.328 0.002 0.000 1.172 290 H CA 0.122 56.171 56.048 0.002 0.000 1.048 290 H CB 0.694 30.456 29.762 0.001 0.000 1.697 290 H HN 0.130 nan 8.280 nan 0.000 0.606 291 G N 1.220 110.065 108.800 0.075 0.000 2.553 291 G HA2 -0.385 3.574 3.960 -0.000 0.000 0.218 291 G HA3 -0.385 3.574 3.960 -0.000 0.000 0.218 291 G C 1.951 176.876 174.900 0.041 0.000 1.195 291 G CA 1.257 46.387 45.100 0.051 0.000 0.779 291 G HN 0.495 nan 8.290 nan 0.000 0.577 292 A N 0.120 122.957 122.820 0.028 0.000 2.093 292 A HA -0.078 4.242 4.320 -0.000 0.000 0.222 292 A C 2.300 179.902 177.584 0.030 0.000 1.162 292 A CA 1.732 53.782 52.037 0.022 0.000 0.655 292 A CB -0.246 18.760 19.000 0.010 0.000 0.805 292 A HN 0.430 nan 8.150 nan 0.000 0.461 293 R N -1.499 119.030 120.500 0.048 0.000 2.546 293 R HA 0.459 4.799 4.340 -0.000 0.000 0.320 293 R C -0.713 175.611 176.300 0.042 0.000 1.021 293 R CA -0.203 55.925 56.100 0.046 0.000 1.088 293 R CB 0.229 30.565 30.300 0.060 0.000 1.278 293 R HN 0.365 nan 8.270 nan 0.000 0.557 294 L N 0.488 121.736 121.223 0.041 0.000 2.319 294 L HA 0.539 4.879 4.340 -0.000 0.000 0.267 294 L C -2.222 174.662 176.870 0.024 0.000 1.011 294 L CA -2.525 52.333 54.840 0.030 0.000 0.818 294 L CB 1.598 43.678 42.059 0.036 0.000 1.316 294 L HN -0.208 nan 8.230 nan 0.000 0.432 295 P HA -0.024 nan 4.420 nan 0.000 0.270 295 P C -0.120 177.192 177.300 0.021 0.000 1.227 295 P CA -0.224 62.888 63.100 0.019 0.000 0.788 295 P CB 0.509 32.220 31.700 0.019 0.000 0.926 296 Q N -0.197 119.616 119.800 0.021 0.000 2.172 296 Q HA -0.051 4.289 4.340 -0.000 0.000 0.200 296 Q C -0.254 175.758 176.000 0.021 0.000 0.964 296 Q CA 1.262 57.077 55.803 0.020 0.000 0.855 296 Q CB 0.076 28.826 28.738 0.020 0.000 0.918 296 Q HN 0.430 nan 8.270 nan 0.000 0.444 297 T N 1.546 116.114 114.554 0.024 0.000 2.770 297 T HA 0.560 4.910 4.350 -0.000 0.000 0.283 297 T C -0.850 173.861 174.700 0.019 0.000 0.988 297 T CA -0.424 61.689 62.100 0.022 0.000 0.957 297 T CB 0.917 69.803 68.868 0.030 0.000 0.930 297 T HN 0.089 nan 8.240 nan 0.000 0.443 298 L N 2.225 123.455 121.223 0.012 0.000 2.381 298 L HA 0.829 5.169 4.340 -0.000 0.000 0.268 298 L C -0.042 176.830 176.870 0.003 0.000 0.997 298 L CA -1.323 53.523 54.840 0.009 0.000 0.818 298 L CB 1.868 43.934 42.059 0.011 0.000 1.310 298 L HN 0.634 nan 8.230 nan 0.000 0.416 299 A N 4.191 127.011 122.820 0.001 0.000 2.260 299 A HA 0.793 5.113 4.320 -0.000 0.000 0.314 299 A C -0.688 176.895 177.584 -0.002 0.000 1.257 299 A CA -0.376 51.659 52.037 -0.003 0.000 0.871 299 A CB 0.417 19.413 19.000 -0.008 0.000 1.166 299 A HN 0.650 nan 8.150 nan 0.000 0.522 300 L N 2.745 123.970 121.223 0.003 0.000 2.322 300 L HA 0.440 4.780 4.340 -0.000 0.000 0.281 300 L C -0.562 176.314 176.870 0.011 0.000 1.014 300 L CA -0.662 54.181 54.840 0.005 0.000 0.815 300 L CB 1.746 43.811 42.059 0.009 0.000 1.247 300 L HN 0.667 nan 8.230 nan 0.000 0.421 301 L N 4.750 125.976 121.223 0.005 0.000 2.270 301 L HA 0.316 4.656 4.340 -0.000 0.000 0.286 301 L C -0.224 176.673 176.870 0.044 0.000 1.059 301 L CA -0.109 54.739 54.840 0.014 0.000 0.839 301 L CB 0.399 42.440 42.059 -0.029 0.000 1.221 301 L HN 0.493 nan 8.230 nan 0.000 0.431 302 L N 4.658 125.925 121.223 0.072 0.000 2.462 302 L HA 0.104 4.443 4.340 -0.000 0.000 0.283 302 L C 1.569 178.537 176.870 0.165 0.000 1.166 302 L CA -0.095 54.795 54.840 0.082 0.000 0.964 302 L CB 0.369 42.455 42.059 0.045 0.000 1.294 302 L HN 0.809 nan 8.230 nan 0.000 0.449 303 S N 1.009 116.819 115.700 0.183 0.000 2.442 303 S HA 0.044 4.513 4.470 -0.000 0.000 0.236 303 S C 0.873 175.676 174.600 0.339 0.000 1.007 303 S CA 0.445 58.854 58.200 0.348 0.000 0.965 303 S CB 0.092 63.530 63.200 0.397 0.000 0.773 303 S HN 0.698 nan 8.310 nan 0.000 0.504 304 G N -1.707 107.222 108.800 0.216 0.000 2.601 304 G HA2 0.509 4.469 3.960 -0.000 0.000 0.291 304 G HA3 0.509 4.469 3.960 -0.000 0.000 0.291 304 G C -0.212 174.784 174.900 0.160 0.000 1.456 304 G CA -0.275 44.924 45.100 0.165 0.000 0.804 304 G HN 0.494 nan 8.290 nan 0.000 0.499 305 G N -0.462 108.434 108.800 0.160 0.000 4.110 305 G HA2 0.208 4.168 3.960 -0.000 0.000 0.292 305 G HA3 0.208 4.168 3.960 -0.000 0.000 0.292 305 G C -0.049 174.917 174.900 0.110 0.000 1.020 305 G CA -0.296 44.901 45.100 0.161 0.000 0.808 305 G HN 0.371 nan 8.290 nan 0.000 0.474 306 N N 1.988 120.735 118.700 0.077 0.000 3.124 306 N HA 0.180 4.920 4.740 -0.000 0.000 0.284 306 N C 0.170 175.717 175.510 0.063 0.000 1.209 306 N CA -0.093 52.991 53.050 0.058 0.000 1.149 306 N CB 0.581 39.085 38.487 0.028 0.000 1.434 306 N HN 0.608 nan 8.380 nan 0.000 0.529 307 R N -0.571 119.979 120.500 0.083 0.000 2.637 307 R HA 0.405 4.745 4.340 -0.000 0.000 0.291 307 R C -0.807 175.553 176.300 0.100 0.000 0.963 307 R CA -0.763 55.386 56.100 0.081 0.000 0.901 307 R CB 1.227 31.580 30.300 0.088 0.000 1.160 307 R HN -0.028 nan 8.270 nan 0.000 0.457 308 D N 1.831 122.281 120.400 0.083 0.000 2.443 308 D HA -0.021 4.619 4.640 -0.000 0.000 0.239 308 D C -0.821 175.565 176.300 0.144 0.000 1.136 308 D CA -0.060 54.003 54.000 0.105 0.000 0.879 308 D CB 0.467 41.306 40.800 0.065 0.000 1.195 308 D HN 0.383 nan 8.370 nan 0.000 0.443 309 F N 2.912 122.888 119.950 0.044 0.000 2.484 309 F HA 0.272 4.798 4.527 -0.001 0.000 0.360 309 F C -0.068 175.760 175.800 0.047 0.000 1.101 309 F CA -0.546 57.488 58.000 0.056 0.000 1.251 309 F CB 0.501 39.529 39.000 0.046 0.000 1.132 309 F HN 0.249 nan 8.300 nan 0.000 0.570 310 S N 7.655 122.833 115.700 -0.870 0.000 2.552 310 S HA 0.639 5.109 4.470 -0.000 0.000 0.314 310 S C -2.553 171.429 174.600 -1.029 0.000 1.099 310 S CA -1.156 56.624 58.200 -0.700 0.000 1.070 310 S CB 1.192 64.187 63.200 -0.342 0.000 0.998 310 S HN 0.623 nan 8.310 nan 0.000 0.474 311 P HA 0.000 nan 4.420 nan 0.000 0.216 311 P CA 0.000 62.883 63.100 -0.362 0.000 0.800 311 P CB 0.000 31.661 31.700 -0.064 0.000 0.726