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 1nvm_1_F DATA FIRST_RESID 4 DATA SEQUENCE KLKVAIIGSG NIGTDLMIKV LRNAKYLEMG AMVGIDAASD GLARAQRMGV DATA SEQUENCE TTTYAGVEGL IKLPEFADID FVFDATSASA HVQNEALLRQ AKPGIRLIDL DATA SEQUENCE TPAAIGPYCV PVVNLEEHLG KLNVNMVTCG GQATIPMVAA VSRVAKVHYA DATA SEQUENCE EIVASISSKS AGPGTRANID EFTETTSKAI EVIGGAAKGK AIIIMNPAEP DATA SEQUENCE PLIMRDTVYV LSAAADQAAV AASVAEMVQA VQAYVPGYRL KQQVQFDVIP DATA SEQUENCE ESAPLNIPGL GRFSGLKTSV FLEVEGAAHY LPAYAGNLDI MTSAALATAE DATA SEQUENCE RMAQSMLNA 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.636 176.600 0.059 0.000 0.988 4 K CA 0.000 56.323 56.287 0.060 0.000 0.838 4 K CB 0.000 32.511 32.500 0.019 0.000 1.064 5 L N 2.090 123.358 121.223 0.075 0.000 2.343 5 L HA 0.481 4.821 4.340 -0.000 0.000 0.275 5 L C -0.030 176.889 176.870 0.081 0.000 1.056 5 L CA -0.854 54.041 54.840 0.093 0.000 0.804 5 L CB 1.188 43.351 42.059 0.174 0.000 1.203 5 L HN 0.382 nan 8.230 nan 0.000 0.440 6 K N 1.610 122.058 120.400 0.079 0.000 2.098 6 K HA 0.569 4.889 4.320 -0.000 0.000 0.261 6 K C -0.712 175.955 176.600 0.111 0.000 0.987 6 K CA -0.510 55.819 56.287 0.069 0.000 0.916 6 K CB 2.161 34.683 32.500 0.037 0.000 1.039 6 K HN 0.431 nan 8.250 nan 0.000 0.455 7 V N -1.937 118.049 119.914 0.120 0.000 3.001 7 V HA 0.881 5.001 4.120 -0.000 0.000 0.314 7 V C -1.021 175.176 176.094 0.170 0.000 1.099 7 V CA -0.977 61.431 62.300 0.179 0.000 0.989 7 V CB 1.749 33.740 31.823 0.280 0.000 1.040 7 V HN 0.825 nan 8.190 nan 0.000 0.434 8 A N 3.599 126.537 122.820 0.196 0.000 2.365 8 A HA 0.920 5.240 4.320 -0.000 0.000 0.318 8 A C -0.801 176.923 177.584 0.233 0.000 1.091 8 A CA -0.747 51.400 52.037 0.182 0.000 0.763 8 A CB 1.227 20.337 19.000 0.183 0.000 1.248 8 A HN 0.949 nan 8.150 nan 0.000 0.442 9 I N 3.352 124.026 120.570 0.174 0.000 2.382 9 I HA 0.272 4.442 4.170 -0.000 0.000 0.286 9 I C -0.832 175.340 176.117 0.092 0.000 1.002 9 I CA -0.568 60.831 61.300 0.166 0.000 1.135 9 I CB 1.526 39.568 38.000 0.069 0.000 1.288 9 I HN 0.402 nan 8.210 nan 0.000 0.448 10 I N 5.673 126.294 120.570 0.086 0.000 2.301 10 I HA 0.579 4.749 4.170 -0.000 0.000 0.292 10 I C 0.657 176.788 176.117 0.023 0.000 1.046 10 I CA -0.444 60.877 61.300 0.034 0.000 1.282 10 I CB 0.035 38.034 38.000 -0.003 0.000 1.409 10 I HN 0.794 nan 8.210 nan 0.000 0.484 11 G N 4.151 112.962 108.800 0.018 0.000 3.239 11 G HA2 0.026 3.986 3.960 -0.000 0.000 0.666 11 G HA3 0.026 3.986 3.960 -0.000 0.000 0.666 11 G C -0.168 174.733 174.900 0.001 0.000 1.313 11 G CA -0.261 44.851 45.100 0.019 0.000 1.001 11 G HN 0.757 nan 8.290 nan 0.000 0.573 12 S N 0.994 116.695 115.700 0.002 0.000 2.601 12 S HA 0.610 5.080 4.470 -0.000 0.000 0.244 12 S C 1.288 175.867 174.600 -0.034 0.000 1.001 12 S CA 0.679 58.862 58.200 -0.027 0.000 0.984 12 S CB 0.798 63.992 63.200 -0.009 0.000 0.842 12 S HN 1.709 nan 8.310 nan 0.000 0.474 13 G N 2.092 110.888 108.800 -0.006 0.000 2.504 13 G HA2 0.253 4.213 3.960 -0.000 0.000 0.257 13 G HA3 0.253 4.213 3.960 -0.000 0.000 0.257 13 G C 0.735 175.653 174.900 0.030 0.000 1.451 13 G CA -0.530 44.590 45.100 0.032 0.000 1.059 13 G HN 0.274 nan 8.290 nan 0.000 0.550 14 N N -0.423 118.362 118.700 0.142 0.000 2.069 14 N HA -0.139 4.601 4.740 -0.000 0.000 0.191 14 N C 2.213 177.800 175.510 0.129 0.000 1.031 14 N CA 0.951 54.160 53.050 0.264 0.000 0.852 14 N CB -0.239 38.364 38.487 0.193 0.000 1.018 14 N HN 0.286 nan 8.380 nan 0.000 0.423 15 I N 0.434 121.043 120.570 0.065 0.000 2.202 15 I HA -0.089 4.081 4.170 -0.000 0.000 0.242 15 I C 2.437 178.529 176.117 -0.042 0.000 1.091 15 I CA 1.107 62.422 61.300 0.026 0.000 1.368 15 I CB -1.857 36.167 38.000 0.040 0.000 1.058 15 I HN 0.097 nan 8.210 nan 0.000 0.410 16 G N 0.408 109.175 108.800 -0.055 0.000 2.418 16 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 16 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 16 G C 1.664 176.457 174.900 -0.177 0.000 1.158 16 G CA 1.441 46.483 45.100 -0.096 0.000 0.771 16 G HN 0.367 nan 8.290 nan 0.000 0.545 17 T N 0.362 114.747 114.554 -0.281 0.000 2.777 17 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 17 T C 1.970 176.436 174.700 -0.390 0.000 1.040 17 T CA 1.472 63.281 62.100 -0.484 0.000 1.141 17 T CB -0.267 67.959 68.868 -1.071 0.000 0.868 17 T HN 0.377 nan 8.240 nan 0.000 0.444 18 D N 0.680 120.942 120.400 -0.229 0.000 2.123 18 D HA -0.097 4.543 4.640 -0.000 0.000 0.196 18 D C 1.964 178.201 176.300 -0.105 0.000 0.992 18 D CA 0.612 54.601 54.000 -0.019 0.000 0.833 18 D CB -0.258 40.603 40.800 0.101 0.000 0.954 18 D HN 0.128 nan 8.370 nan 0.000 0.455 19 L N 0.247 121.374 121.223 -0.161 0.000 2.046 19 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 19 L C 2.254 178.968 176.870 -0.261 0.000 1.077 19 L CA 1.767 56.456 54.840 -0.252 0.000 0.747 19 L CB -0.784 41.065 42.059 -0.351 0.000 0.896 19 L HN 0.249 nan 8.230 nan 0.000 0.432 20 M N -1.082 118.387 119.600 -0.218 0.000 2.108 20 M HA -0.266 4.214 4.480 -0.000 0.000 0.261 20 M C 2.193 178.398 176.300 -0.158 0.000 1.066 20 M CA 2.133 57.329 55.300 -0.173 0.000 1.107 20 M CB -0.215 32.298 32.600 -0.146 0.000 1.356 20 M HN 0.338 nan 8.290 nan 0.000 0.406 21 I N 0.148 120.623 120.570 -0.158 0.000 2.226 21 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 21 I C 2.222 178.191 176.117 -0.246 0.000 1.100 21 I CA 1.401 62.616 61.300 -0.142 0.000 1.374 21 I CB -0.389 37.574 38.000 -0.061 0.000 1.057 21 I HN 0.296 nan 8.210 nan 0.000 0.413 22 K N 0.226 120.430 120.400 -0.327 0.000 2.097 22 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 22 K C 2.066 178.523 176.600 -0.239 0.000 1.049 22 K CA 1.122 57.176 56.287 -0.388 0.000 0.933 22 K CB -0.180 32.124 32.500 -0.327 0.000 0.717 22 K HN 0.138 nan 8.250 nan 0.000 0.442 23 V N 1.823 121.617 119.914 -0.200 0.000 2.295 23 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 23 V C 2.200 178.227 176.094 -0.111 0.000 1.049 23 V CA 1.631 63.846 62.300 -0.142 0.000 1.024 23 V CB -0.396 31.355 31.823 -0.120 0.000 0.648 23 V HN 0.259 nan 8.190 nan 0.000 0.447 24 L N -0.670 120.488 121.223 -0.108 0.000 2.046 24 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 24 L C 2.746 179.569 176.870 -0.078 0.000 1.077 24 L CA 1.778 56.571 54.840 -0.078 0.000 0.747 24 L CB -0.512 41.508 42.059 -0.065 0.000 0.896 24 L HN 0.237 nan 8.230 nan 0.000 0.432 25 R N -0.813 119.625 120.500 -0.102 0.000 2.112 25 R HA 0.017 4.357 4.340 -0.000 0.000 0.216 25 R C 1.565 177.818 176.300 -0.078 0.000 1.080 25 R CA 0.936 56.988 56.100 -0.080 0.000 0.996 25 R CB -0.036 30.214 30.300 -0.083 0.000 0.902 25 R HN 0.348 nan 8.270 nan 0.000 0.449 26 N N -0.087 118.548 118.700 -0.108 0.000 2.332 26 N HA 0.121 4.860 4.740 -0.000 0.000 0.190 26 N C -0.180 175.275 175.510 -0.092 0.000 1.117 26 N CA 0.127 53.126 53.050 -0.085 0.000 0.883 26 N CB 0.543 38.979 38.487 -0.084 0.000 1.089 26 N HN 0.040 nan 8.380 nan 0.000 0.480 27 A N 1.216 123.975 122.820 -0.103 0.000 2.511 27 A HA 0.144 4.464 4.320 -0.000 0.000 0.242 27 A C 0.975 178.464 177.584 -0.157 0.000 1.069 27 A CA 0.229 52.202 52.037 -0.108 0.000 0.763 27 A CB 0.437 19.385 19.000 -0.087 0.000 1.001 27 A HN 0.156 nan 8.150 nan 0.000 0.498 28 K N 1.049 121.294 120.400 -0.258 0.000 2.335 28 K HA 0.089 4.409 4.320 -0.000 0.000 0.195 28 K C -0.041 176.177 176.600 -0.637 0.000 1.058 28 K CA 0.928 56.928 56.287 -0.479 0.000 0.988 28 K CB 0.266 32.354 32.500 -0.687 0.000 0.880 28 K HN 0.805 nan 8.250 nan 0.000 0.513 29 Y N 0.373 120.640 120.300 -0.055 0.000 2.481 29 Y HA 0.345 4.895 4.550 -0.000 0.000 0.247 29 Y C 0.293 176.145 175.900 -0.079 0.000 1.151 29 Y CA -0.266 57.798 58.100 -0.060 0.000 1.238 29 Y CB 0.643 39.060 38.460 -0.072 0.000 1.179 29 Y HN -0.186 nan 8.280 nan 0.000 0.524 30 L N 0.806 122.028 121.223 -0.001 0.000 2.371 30 L HA 0.549 4.889 4.340 -0.000 0.000 0.262 30 L C -0.815 176.043 176.870 -0.019 0.000 1.006 30 L CA -0.977 53.850 54.840 -0.022 0.000 0.818 30 L CB 2.901 44.924 42.059 -0.060 0.000 1.354 30 L HN 0.053 nan 8.230 nan 0.000 0.415 31 E N 1.555 121.757 120.200 0.005 0.000 2.390 31 E HA 0.471 4.821 4.350 -0.000 0.000 0.277 31 E C -1.398 175.216 176.600 0.024 0.000 0.939 31 E CA -1.057 55.344 56.400 0.001 0.000 0.769 31 E CB 1.773 31.471 29.700 -0.004 0.000 1.251 31 E HN 0.226 nan 8.360 nan 0.000 0.450 32 M N 2.082 121.690 119.600 0.013 0.000 2.252 32 M HA 0.165 4.644 4.480 -0.000 0.000 0.348 32 M C 0.841 177.162 176.300 0.036 0.000 1.334 32 M CA 0.599 55.915 55.300 0.027 0.000 1.071 32 M CB 0.607 33.211 32.600 0.006 0.000 1.763 32 M HN 1.003 nan 8.290 nan 0.000 0.452 33 G N 2.259 111.092 108.800 0.056 0.000 2.763 33 G HA2 0.526 4.486 3.960 -0.000 0.000 0.205 33 G HA3 0.526 4.486 3.960 -0.000 0.000 0.205 33 G C -0.172 174.764 174.900 0.059 0.000 1.137 33 G CA 0.589 45.723 45.100 0.057 0.000 0.839 33 G HN 0.822 nan 8.290 nan 0.000 0.596 34 A N -0.631 122.232 122.820 0.072 0.000 2.589 34 A HA 0.702 5.022 4.320 -0.000 0.000 0.296 34 A C -1.248 176.371 177.584 0.058 0.000 1.062 34 A CA -0.518 51.556 52.037 0.063 0.000 0.686 34 A CB 1.395 20.442 19.000 0.078 0.000 1.282 34 A HN 0.486 nan 8.150 nan 0.000 0.404 35 M N 2.435 122.057 119.600 0.037 0.000 2.227 35 M HA 0.695 5.175 4.480 -0.000 0.000 0.335 35 M C -1.868 174.449 176.300 0.030 0.000 1.053 35 M CA -0.450 54.865 55.300 0.026 0.000 0.973 35 M CB 1.495 34.095 32.600 0.001 0.000 1.623 35 M HN 0.409 nan 8.290 nan 0.000 0.434 36 V N 5.057 124.989 119.914 0.030 0.000 2.384 36 V HA 0.886 5.006 4.120 -0.000 0.000 0.287 36 V C 0.381 176.492 176.094 0.029 0.000 1.020 36 V CA -0.395 61.919 62.300 0.024 0.000 0.850 36 V CB 0.938 32.771 31.823 0.017 0.000 0.987 36 V HN 1.035 nan 8.190 nan 0.000 0.436 37 G N 3.068 111.897 108.800 0.050 0.000 3.105 37 G HA2 0.683 4.643 3.960 -0.000 0.000 0.277 37 G HA3 0.683 4.643 3.960 -0.000 0.000 0.277 37 G C -0.341 174.610 174.900 0.085 0.000 1.375 37 G CA -0.453 44.684 45.100 0.062 0.000 0.962 37 G HN 0.766 nan 8.290 nan 0.000 0.541 38 I N -2.772 117.850 120.570 0.086 0.000 4.338 38 I HA 0.387 4.557 4.170 -0.000 0.000 0.329 38 I C -0.493 175.689 176.117 0.108 0.000 1.378 38 I CA -0.814 60.545 61.300 0.098 0.000 1.170 38 I CB 1.150 39.186 38.000 0.060 0.000 1.206 38 I HN 0.212 nan 8.210 nan 0.000 0.432 39 D N 1.293 121.743 120.400 0.084 0.000 2.788 39 D HA 0.602 5.242 4.640 -0.000 0.000 0.247 39 D C 0.996 177.250 176.300 -0.076 0.000 1.236 39 D CA -0.063 53.939 54.000 0.003 0.000 0.898 39 D CB 2.376 43.175 40.800 -0.003 0.000 1.401 39 D HN 0.061 nan 8.370 nan 0.000 0.549 40 A N 3.198 125.818 122.820 -0.333 0.000 2.070 40 A HA 0.113 4.433 4.320 -0.000 0.000 0.220 40 A C 1.725 179.152 177.584 -0.262 0.000 1.159 40 A CA 1.665 53.330 52.037 -0.621 0.000 0.656 40 A CB -0.247 18.034 19.000 -1.198 0.000 0.800 40 A HN 0.622 nan 8.150 nan 0.000 0.453 41 A N -0.664 122.054 122.820 -0.169 0.000 2.345 41 A HA 0.428 4.748 4.320 -0.000 0.000 0.225 41 A C 1.156 178.716 177.584 -0.041 0.000 1.243 41 A CA 0.575 52.557 52.037 -0.092 0.000 0.875 41 A CB -0.516 18.437 19.000 -0.079 0.000 0.929 41 A HN 0.427 nan 8.150 nan 0.000 0.502 42 S N -0.031 115.652 115.700 -0.029 0.000 2.552 42 S HA -0.005 4.465 4.470 -0.000 0.000 0.289 42 S C 1.043 175.650 174.600 0.012 0.000 1.304 42 S CA 0.411 58.612 58.200 0.002 0.000 1.063 42 S CB 0.491 63.697 63.200 0.011 0.000 0.848 42 S HN 0.528 nan 8.310 nan 0.000 0.499 43 D N 3.974 124.395 120.400 0.035 0.000 2.116 43 D HA -0.081 4.558 4.640 -0.000 0.000 0.193 43 D C 1.963 178.277 176.300 0.025 0.000 0.998 43 D CA 2.004 56.038 54.000 0.058 0.000 0.836 43 D CB -0.652 40.224 40.800 0.127 0.000 0.951 43 D HN 0.713 nan 8.370 nan 0.000 0.449 44 G N 0.084 108.872 108.800 -0.020 0.000 2.422 44 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 44 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 44 G C 1.693 176.561 174.900 -0.054 0.000 1.146 44 G CA 0.645 45.684 45.100 -0.102 0.000 0.769 44 G HN 0.339 nan 8.290 nan 0.000 0.547 45 L N 0.442 121.658 121.223 -0.013 0.000 2.093 45 L HA -0.000 4.340 4.340 -0.000 0.000 0.208 45 L C 3.371 180.248 176.870 0.011 0.000 1.085 45 L CA 0.899 55.746 54.840 0.011 0.000 0.755 45 L CB -0.438 41.648 42.059 0.045 0.000 0.904 45 L HN 0.313 nan 8.230 nan 0.000 0.435 46 A N -0.041 122.785 122.820 0.009 0.000 1.898 46 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 46 A C 2.383 179.974 177.584 0.012 0.000 1.181 46 A CA 1.022 53.066 52.037 0.013 0.000 0.620 46 A CB -0.316 18.694 19.000 0.016 0.000 0.819 46 A HN 0.228 nan 8.150 nan 0.000 0.442 47 R N -0.101 120.403 120.500 0.006 0.000 2.083 47 R HA -0.107 4.233 4.340 -0.000 0.000 0.237 47 R C 2.434 178.727 176.300 -0.013 0.000 1.137 47 R CA 1.509 57.609 56.100 0.001 0.000 0.951 47 R CB -1.357 28.932 30.300 -0.018 0.000 0.851 47 R HN 0.523 nan 8.270 nan 0.000 0.434 48 A N 1.386 124.192 122.820 -0.025 0.000 1.883 48 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 48 A C 2.234 179.818 177.584 -0.001 0.000 1.186 48 A CA 1.620 53.646 52.037 -0.018 0.000 0.624 48 A CB -0.515 18.476 19.000 -0.015 0.000 0.822 48 A HN 0.386 nan 8.150 nan 0.000 0.444 49 Q N -0.890 118.915 119.800 0.009 0.000 2.096 49 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 49 Q C 2.286 178.294 176.000 0.012 0.000 0.982 49 Q CA 1.477 57.289 55.803 0.016 0.000 0.850 49 Q CB -0.155 28.596 28.738 0.023 0.000 0.901 49 Q HN 0.475 nan 8.270 nan 0.000 0.422 50 R N -0.031 120.475 120.500 0.011 0.000 2.152 50 R HA -0.033 4.307 4.340 -0.000 0.000 0.232 50 R C 1.623 177.928 176.300 0.008 0.000 1.117 50 R CA 1.067 57.174 56.100 0.012 0.000 0.981 50 R CB -0.221 30.089 30.300 0.015 0.000 0.870 50 R HN 0.395 nan 8.270 nan 0.000 0.451 51 M N -0.508 119.095 119.600 0.004 0.000 2.494 51 M HA 0.158 4.638 4.480 -0.000 0.000 0.232 51 M C 0.637 176.937 176.300 -0.000 0.000 1.137 51 M CA 0.499 55.799 55.300 -0.000 0.000 1.012 51 M CB 0.666 33.261 32.600 -0.008 0.000 1.567 51 M HN 0.357 nan 8.290 nan 0.000 0.486 52 G N 0.719 109.522 108.800 0.004 0.000 2.148 52 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.254 52 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.254 52 G C 0.011 174.914 174.900 0.006 0.000 0.981 52 G CA -0.141 44.962 45.100 0.006 0.000 0.670 52 G HN 0.334 nan 8.290 nan 0.000 0.528 53 V N 1.714 121.631 119.914 0.005 0.000 2.498 53 V HA 0.424 4.544 4.120 -0.000 0.000 0.279 53 V C 1.285 177.387 176.094 0.015 0.000 1.048 53 V CA 0.177 62.481 62.300 0.007 0.000 0.967 53 V CB 1.289 33.111 31.823 -0.001 0.000 0.988 53 V HN 0.338 nan 8.190 nan 0.000 0.473 54 T N 4.722 119.287 114.554 0.019 0.000 2.934 54 T HA 0.304 4.654 4.350 -0.000 0.000 0.306 54 T C 0.420 175.136 174.700 0.026 0.000 1.042 54 T CA 0.189 62.303 62.100 0.023 0.000 1.145 54 T CB 0.310 69.193 68.868 0.026 0.000 0.982 54 T HN 1.026 nan 8.240 nan 0.000 0.544 55 T N -0.515 114.056 114.554 0.027 0.000 2.916 55 T HA 0.762 5.112 4.350 -0.000 0.000 0.292 55 T C -0.495 174.215 174.700 0.016 0.000 1.064 55 T CA -0.912 61.209 62.100 0.034 0.000 1.011 55 T CB 2.273 71.176 68.868 0.058 0.000 1.152 55 T HN 0.541 nan 8.240 nan 0.000 0.510 56 T N 0.485 115.046 114.554 0.012 0.000 2.956 56 T HA 0.515 4.865 4.350 -0.000 0.000 0.312 56 T C -1.177 173.525 174.700 0.002 0.000 1.151 56 T CA -0.731 61.330 62.100 -0.065 0.000 1.024 56 T CB 1.067 69.872 68.868 -0.104 0.000 1.140 56 T HN 0.816 nan 8.240 nan 0.000 0.473 57 Y N 1.869 122.164 120.300 -0.007 0.000 2.681 57 Y HA 0.733 5.283 4.550 -0.000 0.000 0.267 57 Y C 0.985 176.879 175.900 -0.010 0.000 1.166 57 Y CA -0.462 57.634 58.100 -0.007 0.000 1.209 57 Y CB -0.174 38.284 38.460 -0.003 0.000 1.161 57 Y HN 0.556 nan 8.280 nan 0.000 0.534 58 A N 0.672 123.398 122.820 -0.157 0.000 2.545 58 A HA 0.659 4.979 4.320 -0.000 0.000 0.277 58 A C 1.476 179.021 177.584 -0.065 0.000 1.301 58 A CA 0.184 52.152 52.037 -0.116 0.000 0.935 58 A CB -1.041 17.846 19.000 -0.188 0.000 1.093 58 A HN 0.886 nan 8.150 nan 0.000 0.519 59 G N -0.953 107.827 108.800 -0.032 0.000 2.601 59 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.261 59 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.261 59 G C 0.941 175.803 174.900 -0.063 0.000 1.289 59 G CA -0.073 45.010 45.100 -0.029 0.000 0.920 59 G HN 0.705 nan 8.290 nan 0.000 0.571 60 V N 0.203 120.076 119.914 -0.067 0.000 2.392 60 V HA -0.139 3.981 4.120 -0.000 0.000 0.249 60 V C 2.693 178.695 176.094 -0.155 0.000 1.059 60 V CA 3.080 65.315 62.300 -0.108 0.000 1.051 60 V CB -0.641 31.128 31.823 -0.090 0.000 0.658 60 V HN 0.806 nan 8.190 nan 0.000 0.455 61 E N 0.965 121.093 120.200 -0.121 0.000 2.085 61 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 61 E C 2.235 178.746 176.600 -0.148 0.000 0.994 61 E CA 1.694 58.017 56.400 -0.130 0.000 0.801 61 E CB -0.813 28.834 29.700 -0.090 0.000 0.743 61 E HN 0.494 nan 8.360 nan 0.000 0.453 62 G N 0.583 109.304 108.800 -0.132 0.000 2.418 62 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 62 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 62 G C 1.502 176.317 174.900 -0.142 0.000 1.158 62 G CA 0.907 45.925 45.100 -0.137 0.000 0.771 62 G HN 0.352 nan 8.290 nan 0.000 0.545 63 L N 1.824 122.954 121.223 -0.156 0.000 2.012 63 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 63 L C 2.727 179.394 176.870 -0.337 0.000 1.073 63 L CA 1.972 56.713 54.840 -0.165 0.000 0.748 63 L CB -0.605 41.359 42.059 -0.158 0.000 0.891 63 L HN 0.483 nan 8.230 nan 0.000 0.431 64 I N -3.149 117.085 120.570 -0.560 0.000 2.454 64 I HA -0.217 3.953 4.170 -0.000 0.000 0.254 64 I C 1.879 177.810 176.117 -0.309 0.000 1.156 64 I CA 1.431 62.236 61.300 -0.824 0.000 1.433 64 I CB -0.679 36.901 38.000 -0.699 0.000 1.082 64 I HN 0.193 nan 8.210 nan 0.000 0.432 65 K N 1.189 121.485 120.400 -0.174 0.000 2.426 65 K HA 0.301 4.621 4.320 -0.000 0.000 0.193 65 K C 0.527 177.113 176.600 -0.025 0.000 1.028 65 K CA 0.012 56.255 56.287 -0.075 0.000 1.047 65 K CB 0.110 32.564 32.500 -0.076 0.000 0.821 65 K HN 0.326 nan 8.250 nan 0.000 0.513 66 L N 1.849 123.066 121.223 -0.009 0.000 2.439 66 L HA 0.041 4.381 4.340 -0.000 0.000 0.269 66 L C -1.459 175.458 176.870 0.078 0.000 1.179 66 L CA -1.507 53.352 54.840 0.032 0.000 0.828 66 L CB 0.323 42.410 42.059 0.047 0.000 1.106 66 L HN -0.152 nan 8.230 nan 0.000 0.467 67 P HA -0.165 nan 4.420 nan 0.000 0.216 67 P C 0.967 178.308 177.300 0.068 0.000 1.150 67 P CA 1.069 64.202 63.100 0.053 0.000 0.837 67 P CB 0.271 31.990 31.700 0.031 0.000 0.786 68 E N -1.699 118.545 120.200 0.074 0.000 2.204 68 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 68 E C 1.604 178.260 176.600 0.094 0.000 0.990 68 E CA 0.640 57.082 56.400 0.069 0.000 0.821 68 E CB -1.022 28.721 29.700 0.071 0.000 0.750 68 E HN 0.206 nan 8.360 nan 0.000 0.477 69 F N 1.051 120.999 119.950 -0.004 0.000 2.161 69 F HA -0.226 4.301 4.527 -0.000 0.000 0.300 69 F C 2.094 177.890 175.800 -0.008 0.000 1.089 69 F CA 1.288 59.284 58.000 -0.006 0.000 1.282 69 F CB -0.416 38.576 39.000 -0.013 0.000 1.010 69 F HN 0.041 nan 8.300 nan 0.000 0.485 70 A N -0.584 122.214 122.820 -0.036 0.000 1.978 70 A HA -0.199 4.120 4.320 -0.000 0.000 0.220 70 A C 1.690 179.172 177.584 -0.170 0.000 1.170 70 A CA 2.044 54.012 52.037 -0.115 0.000 0.636 70 A CB -0.699 18.289 19.000 -0.020 0.000 0.810 70 A HN 0.426 nan 8.150 nan 0.000 0.448 71 D N -0.889 119.434 120.400 -0.129 0.000 2.340 71 D HA 0.217 4.857 4.640 -0.000 0.000 0.217 71 D C 0.017 176.244 176.300 -0.122 0.000 1.081 71 D CA 0.046 53.985 54.000 -0.101 0.000 0.842 71 D CB 0.148 40.923 40.800 -0.042 0.000 0.934 71 D HN 0.410 nan 8.370 nan 0.000 0.511 72 I N 1.470 121.905 120.570 -0.224 0.000 2.352 72 I HA 0.026 4.196 4.170 -0.000 0.000 0.290 72 I C 0.963 176.944 176.117 -0.226 0.000 1.036 72 I CA -0.029 61.162 61.300 -0.182 0.000 1.336 72 I CB 1.234 39.141 38.000 -0.156 0.000 1.407 72 I HN -0.292 nan 8.210 nan 0.000 0.497 73 D N 5.270 125.622 120.400 -0.080 0.000 2.388 73 D HA 0.138 4.778 4.640 -0.000 0.000 0.208 73 D C -0.269 175.871 176.300 -0.267 0.000 1.035 73 D CA 0.881 54.792 54.000 -0.148 0.000 0.875 73 D CB 0.582 41.353 40.800 -0.049 0.000 0.984 73 D HN 0.184 nan 8.370 nan 0.000 0.508 74 F N 0.399 120.265 119.950 -0.140 0.000 2.532 74 F HA 0.426 4.953 4.527 -0.000 0.000 0.321 74 F C -0.083 175.597 175.800 -0.199 0.000 1.089 74 F CA -0.959 56.912 58.000 -0.215 0.000 0.926 74 F CB 2.225 41.043 39.000 -0.304 0.000 1.168 74 F HN -0.444 nan 8.300 nan 0.000 0.459 75 V N 3.641 123.495 119.914 -0.100 0.000 2.577 75 V HA 0.401 4.521 4.120 -0.000 0.000 0.303 75 V C -0.976 175.034 176.094 -0.141 0.000 1.042 75 V CA -0.982 61.298 62.300 -0.033 0.000 0.872 75 V CB 1.718 33.560 31.823 0.031 0.000 0.998 75 V HN 0.470 nan 8.190 nan 0.000 0.423 76 F N 2.511 122.505 119.950 0.073 0.000 2.415 76 F HA 0.430 4.957 4.527 -0.000 0.000 0.348 76 F C 0.495 176.299 175.800 0.006 0.000 1.119 76 F CA -0.423 57.605 58.000 0.046 0.000 1.069 76 F CB 1.221 40.241 39.000 0.033 0.000 1.124 76 F HN 0.399 nan 8.300 nan 0.000 0.472 77 D N 3.180 123.670 120.400 0.151 0.000 2.428 77 D HA 0.382 5.022 4.640 -0.000 0.000 0.221 77 D C 0.021 176.362 176.300 0.068 0.000 1.123 77 D CA 0.066 54.066 54.000 0.000 0.000 0.869 77 D CB 1.336 42.017 40.800 -0.200 0.000 1.032 77 D HN 0.643 nan 8.370 nan 0.000 0.506 78 A N 3.118 125.977 122.820 0.065 0.000 2.574 78 A HA 0.205 4.525 4.320 -0.000 0.000 0.283 78 A C 0.764 178.397 177.584 0.082 0.000 1.270 78 A CA -0.381 51.706 52.037 0.083 0.000 0.945 78 A CB -0.214 18.816 19.000 0.049 0.000 1.127 78 A HN 0.470 nan 8.150 nan 0.000 0.522 79 T N -1.907 112.693 114.554 0.076 0.000 2.889 79 T HA 0.389 4.739 4.350 -0.000 0.000 0.291 79 T C 0.944 175.789 174.700 0.242 0.000 0.995 79 T CA 0.275 62.449 62.100 0.124 0.000 1.092 79 T CB 1.409 70.322 68.868 0.076 0.000 0.954 79 T HN 0.216 nan 8.240 nan 0.000 0.506 80 S N 1.425 117.221 115.700 0.160 0.000 2.486 80 S HA 0.388 4.858 4.470 -0.000 0.000 0.220 80 S C 1.324 175.988 174.600 0.107 0.000 1.011 80 S CA -0.202 58.072 58.200 0.124 0.000 0.921 80 S CB -0.283 62.968 63.200 0.083 0.000 0.785 80 S HN 1.126 nan 8.310 nan 0.000 0.517 81 A N 2.598 125.494 122.820 0.126 0.000 2.429 81 A HA 0.568 4.888 4.320 -0.000 0.000 0.242 81 A C 1.015 178.695 177.584 0.159 0.000 1.088 81 A CA -0.067 52.038 52.037 0.113 0.000 0.784 81 A CB 0.080 19.142 19.000 0.103 0.000 1.038 81 A HN 0.481 nan 8.150 nan 0.000 0.501 82 S N 0.106 115.867 115.700 0.101 0.000 2.337 82 S HA 0.596 5.066 4.470 -0.000 0.000 0.258 82 S C 1.050 175.769 174.600 0.199 0.000 1.178 82 S CA 0.356 58.595 58.200 0.065 0.000 1.023 82 S CB -0.260 62.948 63.200 0.014 0.000 1.136 82 S HN 2.505 nan 8.310 nan 0.000 0.458 83 A N -0.399 122.497 122.820 0.127 0.000 2.860 83 A HA -0.236 4.084 4.320 -0.000 0.000 0.267 83 A C 0.936 178.640 177.584 0.200 0.000 1.421 83 A CA 1.202 53.318 52.037 0.131 0.000 0.831 83 A CB -2.978 16.078 19.000 0.093 0.000 1.041 83 A HN 0.890 nan 8.150 nan 0.000 0.623 84 H N -1.966 117.120 119.070 0.027 0.000 2.387 84 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 84 H C 2.220 177.561 175.328 0.021 0.000 1.090 84 H CA 1.611 57.677 56.048 0.029 0.000 1.332 84 H CB 0.126 29.911 29.762 0.037 0.000 1.386 84 H HN 0.557 nan 8.280 nan 0.000 0.516 85 V N 1.051 121.053 119.914 0.146 0.000 2.515 85 V HA -0.227 3.893 4.120 -0.000 0.000 0.250 85 V C 1.836 177.958 176.094 0.047 0.000 1.058 85 V CA 1.566 63.911 62.300 0.075 0.000 1.064 85 V CB -0.121 31.734 31.823 0.054 0.000 0.675 85 V HN 0.311 nan 8.190 nan 0.000 0.461 86 Q N 0.390 120.220 119.800 0.049 0.000 2.079 86 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 86 Q C 2.074 178.080 176.000 0.010 0.000 0.974 86 Q CA 2.019 57.837 55.803 0.026 0.000 0.840 86 Q CB -0.442 28.313 28.738 0.029 0.000 0.898 86 Q HN 0.634 nan 8.270 nan 0.000 0.430 87 N N 0.316 119.020 118.700 0.007 0.000 2.084 87 N HA -0.193 4.547 4.740 -0.000 0.000 0.190 87 N C 1.567 177.065 175.510 -0.020 0.000 1.030 87 N CA 1.269 54.304 53.050 -0.024 0.000 0.849 87 N CB -0.271 38.177 38.487 -0.066 0.000 1.012 87 N HN 0.415 nan 8.380 nan 0.000 0.423 88 E N 0.659 120.857 120.200 -0.004 0.000 2.051 88 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 88 E C 1.818 178.418 176.600 -0.001 0.000 0.991 88 E CA 1.183 57.583 56.400 -0.000 0.000 0.799 88 E CB -0.052 29.655 29.700 0.012 0.000 0.748 88 E HN 0.320 nan 8.360 nan 0.000 0.449 89 A N 0.956 123.777 122.820 0.002 0.000 1.908 89 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 89 A C 2.135 179.714 177.584 -0.008 0.000 1.181 89 A CA 1.354 53.390 52.037 -0.001 0.000 0.627 89 A CB -0.680 18.321 19.000 0.001 0.000 0.818 89 A HN 0.382 nan 8.150 nan 0.000 0.445 90 L N -0.366 120.847 121.223 -0.017 0.000 2.056 90 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 90 L C 2.312 179.160 176.870 -0.037 0.000 1.078 90 L CA 1.514 56.333 54.840 -0.034 0.000 0.749 90 L CB -0.555 41.474 42.059 -0.050 0.000 0.901 90 L HN 0.405 nan 8.230 nan 0.000 0.433 91 L N -0.955 120.253 121.223 -0.025 0.000 2.083 91 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 91 L C 2.631 179.539 176.870 0.064 0.000 1.083 91 L CA 1.269 56.118 54.840 0.014 0.000 0.752 91 L CB -0.418 41.665 42.059 0.041 0.000 0.899 91 L HN 0.216 nan 8.230 nan 0.000 0.433 92 R N -0.725 119.792 120.500 0.029 0.000 2.236 92 R HA -0.121 4.219 4.340 -0.000 0.000 0.208 92 R C 2.142 178.455 176.300 0.022 0.000 1.036 92 R CA 0.487 56.601 56.100 0.024 0.000 1.001 92 R CB -0.106 30.195 30.300 0.003 0.000 0.896 92 R HN 0.461 nan 8.270 nan 0.000 0.464 93 Q N 0.670 120.479 119.800 0.014 0.000 2.119 93 Q HA -0.114 4.226 4.340 -0.000 0.000 0.201 93 Q C 1.827 177.843 176.000 0.026 0.000 0.972 93 Q CA 1.602 57.410 55.803 0.009 0.000 0.847 93 Q CB 0.045 28.780 28.738 -0.005 0.000 0.903 93 Q HN 0.326 nan 8.270 nan 0.000 0.433 94 A N 0.559 123.409 122.820 0.049 0.000 1.930 94 A HA -0.002 4.318 4.320 -0.000 0.000 0.215 94 A C 1.002 178.688 177.584 0.170 0.000 1.176 94 A CA 0.885 52.987 52.037 0.109 0.000 0.632 94 A CB 0.184 19.246 19.000 0.104 0.000 0.819 94 A HN 0.187 nan 8.150 nan 0.000 0.445 95 K N -0.615 119.877 120.400 0.154 0.000 2.790 95 K HA 0.293 4.613 4.320 -0.000 0.000 0.253 95 K C -2.685 173.928 176.600 0.022 0.000 1.082 95 K CA -1.409 54.923 56.287 0.076 0.000 1.067 95 K CB 1.537 34.062 32.500 0.042 0.000 1.284 95 K HN -0.082 nan 8.250 nan 0.000 0.529 96 P HA -0.075 nan 4.420 nan 0.000 0.219 96 P C 0.900 178.173 177.300 -0.045 0.000 1.146 96 P CA 1.025 64.114 63.100 -0.018 0.000 0.808 96 P CB 0.331 32.020 31.700 -0.019 0.000 0.779 97 G N -1.273 107.487 108.800 -0.067 0.000 3.141 97 G HA2 0.071 4.031 3.960 -0.000 0.000 0.218 97 G HA3 0.071 4.031 3.960 -0.000 0.000 0.218 97 G C 0.434 175.245 174.900 -0.148 0.000 1.170 97 G CA -0.293 44.747 45.100 -0.099 0.000 0.769 97 G HN 0.254 nan 8.290 nan 0.000 0.546 98 I N 1.335 121.822 120.570 -0.138 0.000 2.872 98 I HA 0.111 4.281 4.170 -0.000 0.000 0.291 98 I C -0.078 175.888 176.117 -0.252 0.000 1.216 98 I CA -0.537 60.644 61.300 -0.199 0.000 1.424 98 I CB 0.622 38.557 38.000 -0.109 0.000 1.351 98 I HN -0.056 nan 8.210 nan 0.000 0.592 99 R N 7.180 127.422 120.500 -0.428 0.000 2.221 99 R HA 0.389 4.729 4.340 -0.000 0.000 0.327 99 R C -1.051 175.056 176.300 -0.322 0.000 1.033 99 R CA -0.775 55.036 56.100 -0.482 0.000 0.887 99 R CB 0.764 30.459 30.300 -1.009 0.000 1.057 99 R HN 0.431 nan 8.270 nan 0.000 0.455 100 L N 4.895 126.008 121.223 -0.183 0.000 2.319 100 L HA 0.516 4.856 4.340 -0.000 0.000 0.281 100 L C -0.782 176.042 176.870 -0.076 0.000 1.005 100 L CA -0.302 54.468 54.840 -0.115 0.000 0.828 100 L CB 1.063 43.084 42.059 -0.064 0.000 1.227 100 L HN 0.540 nan 8.230 nan 0.000 0.415 101 I N 4.558 125.068 120.570 -0.100 0.000 2.330 101 I HA 0.323 4.493 4.170 -0.000 0.000 0.289 101 I C -0.652 175.522 176.117 0.095 0.000 1.001 101 I CA -0.468 60.826 61.300 -0.011 0.000 1.193 101 I CB 1.458 39.418 38.000 -0.065 0.000 1.345 101 I HN 0.520 nan 8.210 nan 0.000 0.461 102 D N 6.748 127.216 120.400 0.114 0.000 2.280 102 D HA 0.285 4.925 4.640 -0.000 0.000 0.236 102 D C 0.604 177.012 176.300 0.180 0.000 1.082 102 D CA -0.330 53.768 54.000 0.162 0.000 0.834 102 D CB 1.754 42.666 40.800 0.187 0.000 1.100 102 D HN 0.407 nan 8.370 nan 0.000 0.486 103 L N 2.176 123.517 121.223 0.198 0.000 2.558 103 L HA 0.086 4.426 4.340 -0.000 0.000 0.225 103 L C 0.777 177.739 176.870 0.153 0.000 1.128 103 L CA 0.560 55.497 54.840 0.162 0.000 0.868 103 L CB -0.138 42.005 42.059 0.140 0.000 1.006 103 L HN 0.265 nan 8.230 nan 0.000 0.454 104 T N 2.873 117.543 114.554 0.195 0.000 2.799 104 T HA 0.286 4.636 4.350 -0.000 0.000 0.286 104 T C -2.309 172.444 174.700 0.088 0.000 0.973 104 T CA -1.198 60.969 62.100 0.113 0.000 1.035 104 T CB 1.623 70.511 68.868 0.034 0.000 0.932 104 T HN -0.042 nan 8.240 nan 0.000 0.469 105 P HA 0.220 nan 4.420 nan 0.000 0.265 105 P C -0.858 176.506 177.300 0.107 0.000 1.193 105 P CA -0.334 62.804 63.100 0.063 0.000 0.765 105 P CB 0.381 32.049 31.700 -0.053 0.000 0.823 106 A N 3.298 126.262 122.820 0.239 0.000 2.302 106 A HA 0.522 4.842 4.320 -0.000 0.000 0.285 106 A C 1.592 179.304 177.584 0.215 0.000 1.105 106 A CA 0.028 52.172 52.037 0.178 0.000 0.816 106 A CB 0.391 19.477 19.000 0.144 0.000 1.067 106 A HN 0.530 nan 8.150 nan 0.000 0.489 107 A N 1.707 124.598 122.820 0.117 0.000 1.930 107 A HA 0.144 4.464 4.320 -0.000 0.000 0.217 107 A C 0.822 178.487 177.584 0.136 0.000 1.175 107 A CA 1.070 53.174 52.037 0.111 0.000 0.627 107 A CB -0.255 18.781 19.000 0.059 0.000 0.815 107 A HN 0.626 nan 8.150 nan 0.000 0.443 108 I N -0.375 120.236 120.570 0.069 0.000 2.392 108 I HA 0.465 4.635 4.170 -0.000 0.000 0.295 108 I C 0.832 176.822 176.117 -0.212 0.000 0.985 108 I CA -0.344 60.947 61.300 -0.016 0.000 1.221 108 I CB 0.697 38.678 38.000 -0.031 0.000 1.366 108 I HN 0.140 nan 8.210 nan 0.000 0.467 109 G N 6.575 115.142 108.800 -0.389 0.000 2.511 109 G HA2 0.786 4.746 3.960 -0.000 0.000 0.316 109 G HA3 0.786 4.746 3.960 -0.000 0.000 0.316 109 G C -2.675 171.978 174.900 -0.412 0.000 1.210 109 G CA -0.838 43.726 45.100 -0.893 0.000 0.969 109 G HN 0.435 nan 8.290 nan 0.000 0.492 110 P HA 0.512 nan 4.420 nan 0.000 0.287 110 P C -1.717 175.352 177.300 -0.385 0.000 1.279 110 P CA -0.537 62.397 63.100 -0.277 0.000 0.867 110 P CB 1.571 33.237 31.700 -0.057 0.000 1.127 111 Y N -1.058 119.301 120.300 0.099 0.000 2.598 111 Y HA 0.477 5.026 4.550 -0.000 0.000 0.340 111 Y C 0.194 176.079 175.900 -0.025 0.000 1.038 111 Y CA -0.765 57.353 58.100 0.029 0.000 1.100 111 Y CB 1.431 39.886 38.460 -0.008 0.000 1.281 111 Y HN 0.393 nan 8.280 nan 0.000 0.488 112 C N 1.961 121.228 119.300 -0.055 0.000 2.379 112 C HA 0.855 5.315 4.460 -0.000 0.000 0.323 112 C C -0.954 173.986 174.990 -0.083 0.000 1.262 112 C CA -0.497 58.357 59.018 -0.273 0.000 1.581 112 C CB -0.443 26.877 27.740 -0.701 0.000 2.221 112 C HN 0.597 nan 8.230 nan 0.000 0.497 113 V N 9.721 129.619 119.914 -0.027 0.000 2.305 113 V HA 0.333 4.453 4.120 -0.000 0.000 0.275 113 V C -1.472 174.620 176.094 -0.004 0.000 1.020 113 V CA -1.037 61.263 62.300 -0.002 0.000 0.811 113 V CB 1.501 33.339 31.823 0.026 0.000 1.031 113 V HN 0.787 nan 8.190 nan 0.000 0.439 114 P HA -0.177 nan 4.420 nan 0.000 0.215 114 P C 1.780 179.073 177.300 -0.012 0.000 1.157 114 P CA 1.249 64.274 63.100 -0.125 0.000 0.874 114 P CB 0.451 31.899 31.700 -0.420 0.000 0.790 115 V N -0.863 119.115 119.914 0.107 0.000 2.867 115 V HA -0.142 3.978 4.120 -0.000 0.000 0.260 115 V C 2.130 178.265 176.094 0.068 0.000 1.099 115 V CA 1.543 63.921 62.300 0.129 0.000 1.122 115 V CB -0.512 31.410 31.823 0.164 0.000 0.708 115 V HN -0.092 nan 8.190 nan 0.000 0.490 116 V N 0.909 120.857 119.914 0.057 0.000 2.599 116 V HA 0.124 4.244 4.120 -0.000 0.000 0.237 116 V C 1.370 177.498 176.094 0.056 0.000 1.081 116 V CA 1.235 63.565 62.300 0.049 0.000 1.107 116 V CB -0.309 31.541 31.823 0.046 0.000 0.808 116 V HN 0.808 nan 8.190 nan 0.000 0.486 117 N N 0.105 118.851 118.700 0.077 0.000 2.365 117 N HA 0.091 4.831 4.740 -0.000 0.000 0.257 117 N C 0.940 176.561 175.510 0.185 0.000 1.287 117 N CA -0.247 52.873 53.050 0.116 0.000 0.882 117 N CB 0.281 38.855 38.487 0.144 0.000 1.250 117 N HN 0.232 nan 8.380 nan 0.000 0.507 118 L N 1.162 122.449 121.223 0.107 0.000 2.042 118 L HA -0.025 4.315 4.340 -0.000 0.000 0.210 118 L C 1.706 178.647 176.870 0.118 0.000 1.076 118 L CA 1.975 56.875 54.840 0.100 0.000 0.749 118 L CB -0.589 41.475 42.059 0.008 0.000 0.893 118 L HN 0.135 nan 8.230 nan 0.000 0.432 119 E N -0.004 120.235 120.200 0.065 0.000 2.265 119 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 119 E C 1.946 178.552 176.600 0.010 0.000 0.996 119 E CA 1.020 57.439 56.400 0.032 0.000 0.832 119 E CB -0.147 29.561 29.700 0.013 0.000 0.756 119 E HN 0.684 nan 8.360 nan 0.000 0.491 120 E N -0.230 119.966 120.200 -0.007 0.000 2.358 120 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 120 E C 1.289 177.713 176.600 -0.294 0.000 1.010 120 E CA 0.432 56.744 56.400 -0.146 0.000 0.856 120 E CB 0.051 29.623 29.700 -0.212 0.000 0.795 120 E HN 0.397 nan 8.360 nan 0.000 0.504 121 H N -0.248 118.815 119.070 -0.012 0.000 2.586 121 H HA 0.156 4.712 4.556 -0.000 0.000 0.273 121 H C 1.897 177.219 175.328 -0.010 0.000 0.997 121 H CA 0.021 56.063 56.048 -0.011 0.000 1.177 121 H CB 0.572 30.334 29.762 -0.001 0.000 1.471 121 H HN 0.143 nan 8.280 nan 0.000 0.538 122 L N -0.188 121.070 121.223 0.060 0.000 2.043 122 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 122 L C 2.293 179.171 176.870 0.013 0.000 1.075 122 L CA 1.704 56.566 54.840 0.036 0.000 0.752 122 L CB -0.329 41.734 42.059 0.007 0.000 0.891 122 L HN 0.261 nan 8.230 nan 0.000 0.432 123 G N -0.884 107.907 108.800 -0.015 0.000 3.337 123 G HA2 0.048 4.008 3.960 -0.000 0.000 0.246 123 G HA3 0.048 4.008 3.960 -0.000 0.000 0.246 123 G C 0.511 175.386 174.900 -0.042 0.000 1.131 123 G CA -0.333 44.746 45.100 -0.034 0.000 0.773 123 G HN 0.020 nan 8.290 nan 0.000 0.544 124 K N 0.520 120.907 120.400 -0.021 0.000 2.237 124 K HA 0.291 4.611 4.320 -0.000 0.000 0.270 124 K C 0.821 177.392 176.600 -0.048 0.000 1.015 124 K CA -0.462 55.812 56.287 -0.021 0.000 0.949 124 K CB 2.028 34.554 32.500 0.043 0.000 0.976 124 K HN 0.018 nan 8.250 nan 0.000 0.472 125 L N 1.034 122.222 121.223 -0.059 0.000 2.270 125 L HA -0.028 4.312 4.340 -0.000 0.000 0.210 125 L C 0.423 177.248 176.870 -0.076 0.000 1.104 125 L CA 0.722 55.507 54.840 -0.091 0.000 0.804 125 L CB -0.032 41.980 42.059 -0.079 0.000 0.937 125 L HN 0.485 nan 8.230 nan 0.000 0.450 126 N N -0.381 118.300 118.700 -0.032 0.000 2.284 126 N HA 0.452 5.192 4.740 -0.000 0.000 0.300 126 N C -1.171 174.357 175.510 0.031 0.000 1.047 126 N CA -0.145 52.899 53.050 -0.010 0.000 0.821 126 N CB 3.211 41.697 38.487 -0.001 0.000 1.337 126 N HN -0.319 nan 8.380 nan 0.000 0.482 127 V N 2.057 121.990 119.914 0.031 0.000 2.569 127 V HA 0.356 4.476 4.120 -0.000 0.000 0.301 127 V C -0.204 175.909 176.094 0.032 0.000 1.044 127 V CA -1.000 61.321 62.300 0.035 0.000 0.874 127 V CB 2.081 33.902 31.823 -0.004 0.000 1.002 127 V HN 0.610 nan 8.190 nan 0.000 0.424 128 N N 4.810 123.537 118.700 0.046 0.000 2.400 128 N HA 0.321 5.061 4.740 -0.000 0.000 0.288 128 N C -0.193 175.405 175.510 0.146 0.000 1.024 128 N CA -0.699 52.424 53.050 0.122 0.000 0.894 128 N CB 1.706 40.294 38.487 0.167 0.000 1.173 128 N HN 0.482 nan 8.380 nan 0.000 0.487 129 M N 4.179 123.853 119.600 0.122 0.000 3.092 129 M HA 0.071 4.551 4.480 -0.000 0.000 0.228 129 M C 1.102 177.408 176.300 0.010 0.000 1.301 129 M CA -0.440 54.901 55.300 0.068 0.000 1.216 129 M CB -1.917 30.720 32.600 0.061 0.000 1.356 129 M HN 0.437 nan 8.290 nan 0.000 0.463 130 V N 0.936 120.818 119.914 -0.053 0.000 2.302 130 V HA -0.336 3.784 4.120 -0.000 0.000 0.160 130 V C 1.001 176.954 176.094 -0.234 0.000 2.265 130 V CA 2.165 64.238 62.300 -0.378 0.000 1.522 130 V CB -0.570 30.957 31.823 -0.494 0.000 1.279 130 V HN 0.795 nan 8.190 nan 0.000 0.447 131 T N -1.055 113.324 114.554 -0.291 0.000 2.881 131 T HA 0.405 4.755 4.350 -0.000 0.000 0.278 131 T C 1.297 175.958 174.700 -0.066 0.000 0.982 131 T CA 0.031 62.020 62.100 -0.186 0.000 0.989 131 T CB 1.011 69.582 68.868 -0.496 0.000 1.058 131 T HN 1.682 nan 8.240 nan 0.000 0.529 132 C N -0.185 119.171 119.300 0.095 0.000 2.440 132 C HA 0.218 4.678 4.460 -0.000 0.000 0.278 132 C C 2.965 178.031 174.990 0.127 0.000 1.295 132 C CA 0.616 59.712 59.018 0.131 0.000 1.738 132 C CB -2.006 25.840 27.740 0.176 0.000 1.987 132 C HN 1.005 nan 8.230 nan 0.000 0.492 133 G N 1.113 110.018 108.800 0.174 0.000 2.418 133 G HA2 0.158 4.118 3.960 -0.000 0.000 0.217 133 G HA3 0.158 4.118 3.960 -0.000 0.000 0.217 133 G C 1.810 176.685 174.900 -0.042 0.000 1.158 133 G CA 1.074 46.251 45.100 0.128 0.000 0.771 133 G HN 0.702 nan 8.290 nan 0.000 0.545 134 G N -0.111 108.591 108.800 -0.164 0.000 2.402 134 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.216 134 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.216 134 G C 1.819 176.689 174.900 -0.050 0.000 1.162 134 G CA 0.915 45.931 45.100 -0.141 0.000 0.777 134 G HN 0.338 nan 8.290 nan 0.000 0.539 135 Q N 0.551 120.340 119.800 -0.018 0.000 2.135 135 Q HA -0.038 4.302 4.340 -0.000 0.000 0.204 135 Q C 2.838 178.877 176.000 0.065 0.000 0.981 135 Q CA 1.501 57.324 55.803 0.033 0.000 0.856 135 Q CB -0.550 28.225 28.738 0.063 0.000 0.902 135 Q HN 0.485 nan 8.270 nan 0.000 0.425 136 A N 0.432 123.316 122.820 0.107 0.000 1.975 136 A HA -0.070 4.250 4.320 -0.000 0.000 0.215 136 A C 2.150 179.858 177.584 0.208 0.000 1.170 136 A CA 1.761 53.940 52.037 0.236 0.000 0.656 136 A CB -0.244 18.870 19.000 0.190 0.000 0.821 136 A HN 0.492 nan 8.150 nan 0.000 0.449 137 T N -3.772 110.827 114.554 0.076 0.000 3.000 137 T HA 0.147 4.497 4.350 -0.000 0.000 0.248 137 T C 1.629 176.329 174.700 -0.000 0.000 1.034 137 T CA 0.433 62.546 62.100 0.022 0.000 1.060 137 T CB -0.178 68.669 68.868 -0.034 0.000 0.983 137 T HN 0.060 nan 8.240 nan 0.000 0.482 138 I N 2.843 123.408 120.570 -0.008 0.000 2.264 138 I HA 0.009 4.179 4.170 -0.000 0.000 0.248 138 I C -0.690 175.432 176.117 0.007 0.000 1.111 138 I CA 0.439 61.731 61.300 -0.013 0.000 1.382 138 I CB -2.108 35.881 38.000 -0.019 0.000 1.060 138 I HN 0.223 nan 8.210 nan 0.000 0.418 139 P HA -0.143 nan 4.420 nan 0.000 0.216 139 P C 2.049 179.373 177.300 0.040 0.000 1.150 139 P CA 1.348 64.467 63.100 0.032 0.000 0.837 139 P CB -0.042 31.667 31.700 0.016 0.000 0.786 140 M N -1.473 118.154 119.600 0.045 0.000 2.200 140 M HA -0.062 4.418 4.480 -0.000 0.000 0.265 140 M C 2.004 178.301 176.300 -0.006 0.000 1.066 140 M CA 1.364 56.676 55.300 0.020 0.000 1.127 140 M CB -1.480 31.112 32.600 -0.013 0.000 1.379 140 M HN -0.156 nan 8.290 nan 0.000 0.420 141 V N 0.654 120.555 119.914 -0.021 0.000 2.343 141 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 141 V C 2.713 178.797 176.094 -0.016 0.000 1.051 141 V CA 1.776 64.056 62.300 -0.033 0.000 1.036 141 V CB -1.450 30.341 31.823 -0.052 0.000 0.654 141 V HN 0.469 nan 8.190 nan 0.000 0.451 142 A N -0.013 122.805 122.820 -0.003 0.000 1.969 142 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 142 A C 2.386 179.978 177.584 0.013 0.000 1.169 142 A CA 1.788 53.828 52.037 0.006 0.000 0.635 142 A CB -0.608 18.400 19.000 0.015 0.000 0.810 142 A HN 0.560 nan 8.150 nan 0.000 0.445 143 A N -0.602 122.230 122.820 0.019 0.000 1.969 143 A HA 0.073 4.393 4.320 -0.000 0.000 0.218 143 A C 2.141 179.744 177.584 0.031 0.000 1.169 143 A CA 1.709 53.763 52.037 0.029 0.000 0.635 143 A CB -0.581 18.442 19.000 0.039 0.000 0.810 143 A HN 0.365 nan 8.150 nan 0.000 0.445 144 V N -0.755 119.174 119.914 0.024 0.000 2.446 144 V HA -0.130 3.990 4.120 -0.000 0.000 0.244 144 V C 2.648 178.745 176.094 0.006 0.000 1.039 144 V CA 1.927 64.243 62.300 0.028 0.000 1.045 144 V CB -0.751 31.090 31.823 0.028 0.000 0.681 144 V HN 0.501 nan 8.190 nan 0.000 0.459 145 S N 0.902 116.597 115.700 -0.007 0.000 2.387 145 S HA -0.243 4.227 4.470 -0.000 0.000 0.230 145 S C 1.986 176.583 174.600 -0.006 0.000 1.035 145 S CA 1.937 60.127 58.200 -0.016 0.000 1.014 145 S CB -0.401 62.789 63.200 -0.017 0.000 0.836 145 S HN 0.752 nan 8.310 nan 0.000 0.466 146 R N 0.723 121.226 120.500 0.004 0.000 2.280 146 R HA 0.071 4.411 4.340 -0.000 0.000 0.207 146 R C 1.384 177.688 176.300 0.008 0.000 1.043 146 R CA 0.834 56.939 56.100 0.008 0.000 1.006 146 R CB -0.379 29.929 30.300 0.014 0.000 0.885 146 R HN 0.314 nan 8.270 nan 0.000 0.467 147 V N 0.227 120.146 119.914 0.008 0.000 2.788 147 V HA 0.320 4.440 4.120 -0.000 0.000 0.241 147 V C 0.959 177.052 176.094 -0.002 0.000 1.083 147 V CA 0.979 63.283 62.300 0.007 0.000 1.103 147 V CB 0.490 32.323 31.823 0.016 0.000 0.800 147 V HN 0.506 nan 8.190 nan 0.000 0.476 148 A N -0.409 122.404 122.820 -0.011 0.000 2.606 148 A HA 0.552 4.872 4.320 -0.000 0.000 0.293 148 A C -0.636 176.912 177.584 -0.061 0.000 1.082 148 A CA -0.620 51.401 52.037 -0.027 0.000 0.685 148 A CB 1.226 20.213 19.000 -0.021 0.000 1.284 148 A HN 0.094 nan 8.150 nan 0.000 0.408 149 K N 1.104 121.451 120.400 -0.089 0.000 2.451 149 K HA 0.361 4.681 4.320 -0.000 0.000 0.280 149 K C -0.880 175.553 176.600 -0.279 0.000 1.020 149 K CA 0.034 56.237 56.287 -0.141 0.000 1.008 149 K CB 0.328 32.757 32.500 -0.119 0.000 0.917 149 K HN 0.410 nan 8.250 nan 0.000 0.478 150 V N 6.230 126.018 119.914 -0.211 0.000 2.383 150 V HA 0.087 4.207 4.120 -0.000 0.000 0.275 150 V C 0.962 176.918 176.094 -0.230 0.000 1.036 150 V CA -0.585 61.581 62.300 -0.223 0.000 0.889 150 V CB 1.031 32.789 31.823 -0.108 0.000 0.985 150 V HN 0.852 nan 8.190 nan 0.000 0.459 151 H N 3.660 122.669 119.070 -0.102 0.000 2.415 151 H HA 0.104 4.660 4.556 -0.000 0.000 0.297 151 H C -0.120 175.087 175.328 -0.202 0.000 1.048 151 H CA 1.124 57.020 56.048 -0.252 0.000 1.365 151 H CB 0.462 29.824 29.762 -0.667 0.000 1.421 151 H HN 0.627 nan 8.280 nan 0.000 0.533 152 Y N -0.366 119.832 120.300 -0.169 0.000 2.480 152 Y HA 0.516 5.066 4.550 -0.000 0.000 0.329 152 Y C -1.783 174.078 175.900 -0.064 0.000 1.127 152 Y CA -1.146 56.875 58.100 -0.132 0.000 1.037 152 Y CB 1.255 39.600 38.460 -0.191 0.000 1.320 152 Y HN 0.062 nan 8.280 nan 0.000 0.446 153 A N 4.894 127.309 122.820 -0.674 0.000 2.455 153 A HA 0.687 5.007 4.320 -0.000 0.000 0.300 153 A C -1.652 175.547 177.584 -0.643 0.000 1.040 153 A CA -0.653 51.087 52.037 -0.495 0.000 0.697 153 A CB 1.787 20.644 19.000 -0.238 0.000 1.265 153 A HN 0.733 nan 8.150 nan 0.000 0.407 154 E N 1.570 121.543 120.200 -0.378 0.000 2.272 154 E HA 0.628 4.978 4.350 -0.000 0.000 0.269 154 E C -1.495 175.067 176.600 -0.063 0.000 0.877 154 E CA -0.675 55.608 56.400 -0.194 0.000 0.755 154 E CB 1.523 31.210 29.700 -0.021 0.000 1.192 154 E HN 0.830 nan 8.360 nan 0.000 0.422 155 I N 0.778 121.315 120.570 -0.056 0.000 2.689 155 I HA 0.581 4.751 4.170 -0.000 0.000 0.299 155 I C -1.476 174.635 176.117 -0.011 0.000 1.059 155 I CA -0.881 60.373 61.300 -0.078 0.000 1.055 155 I CB 2.051 40.005 38.000 -0.076 0.000 1.243 155 I HN 0.187 nan 8.210 nan 0.000 0.425 156 V N 4.723 124.608 119.914 -0.049 0.000 2.407 156 V HA 0.849 4.969 4.120 -0.000 0.000 0.291 156 V C 0.247 176.337 176.094 -0.006 0.000 1.018 156 V CA -0.528 61.773 62.300 0.002 0.000 0.842 156 V CB 1.060 32.887 31.823 0.008 0.000 0.996 156 V HN 1.054 nan 8.190 nan 0.000 0.426 157 A N 3.547 126.392 122.820 0.041 0.000 2.288 157 A HA 0.815 5.134 4.320 -0.000 0.000 0.320 157 A C 0.010 177.588 177.584 -0.010 0.000 1.217 157 A CA -0.408 51.650 52.037 0.035 0.000 0.840 157 A CB 0.997 20.064 19.000 0.112 0.000 1.179 157 A HN 0.713 nan 8.150 nan 0.000 0.504 158 S N 2.485 118.178 115.700 -0.011 0.000 2.530 158 S HA 0.611 5.081 4.470 -0.000 0.000 0.322 158 S C -0.487 174.103 174.600 -0.017 0.000 1.085 158 S CA -0.401 57.788 58.200 -0.019 0.000 1.096 158 S CB 0.872 64.068 63.200 -0.006 0.000 0.988 158 S HN 0.733 nan 8.310 nan 0.000 0.466 159 I N 2.045 122.595 120.570 -0.032 0.000 2.785 159 I HA 0.518 4.688 4.170 -0.000 0.000 0.302 159 I C 0.031 176.139 176.117 -0.015 0.000 1.069 159 I CA -0.599 60.693 61.300 -0.013 0.000 1.045 159 I CB 2.139 40.123 38.000 -0.026 0.000 1.236 159 I HN 0.625 nan 8.210 nan 0.000 0.429 160 S N 3.692 119.397 115.700 0.009 0.000 2.549 160 S HA 0.052 4.522 4.470 -0.000 0.000 0.286 160 S C 1.137 175.728 174.600 -0.014 0.000 1.314 160 S CA 0.206 58.392 58.200 -0.023 0.000 1.062 160 S CB 0.905 64.076 63.200 -0.049 0.000 0.865 160 S HN 0.733 nan 8.310 nan 0.000 0.498 161 S N 4.558 120.236 115.700 -0.036 0.000 2.383 161 S HA -0.118 4.352 4.470 -0.000 0.000 0.229 161 S C 1.795 176.393 174.600 -0.003 0.000 1.030 161 S CA 1.381 59.565 58.200 -0.027 0.000 1.002 161 S CB -0.247 62.933 63.200 -0.035 0.000 0.829 161 S HN 0.774 nan 8.310 nan 0.000 0.467 162 K N 1.139 121.538 120.400 -0.001 0.000 2.147 162 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 162 K C 2.368 179.039 176.600 0.119 0.000 1.049 162 K CA 1.540 57.857 56.287 0.049 0.000 0.936 162 K CB -0.189 32.337 32.500 0.043 0.000 0.722 162 K HN 0.496 nan 8.250 nan 0.000 0.446 163 S N 0.150 115.945 115.700 0.160 0.000 2.528 163 S HA 0.168 4.638 4.470 -0.000 0.000 0.219 163 S C 0.781 175.422 174.600 0.069 0.000 0.985 163 S CA -0.221 58.068 58.200 0.149 0.000 0.914 163 S CB 0.127 63.449 63.200 0.202 0.000 0.776 163 S HN 0.191 nan 8.310 nan 0.000 0.526 164 A N 1.800 124.643 122.820 0.038 0.000 2.548 164 A HA 0.523 4.843 4.320 -0.000 0.000 0.247 164 A C 0.958 178.550 177.584 0.014 0.000 1.067 164 A CA 0.131 52.169 52.037 0.002 0.000 0.757 164 A CB -0.677 18.305 19.000 -0.031 0.000 0.996 164 A HN 0.629 nan 8.150 nan 0.000 0.504 165 G N 3.095 111.906 108.800 0.017 0.000 2.491 165 G HA2 0.374 4.334 3.960 -0.000 0.000 0.238 165 G HA3 0.374 4.334 3.960 -0.000 0.000 0.238 165 G C -0.855 174.060 174.900 0.026 0.000 1.277 165 G CA -0.467 44.653 45.100 0.034 0.000 0.851 165 G HN 0.568 nan 8.290 nan 0.000 0.573 166 P HA -0.099 nan 4.420 nan 0.000 0.218 166 P C 1.898 179.215 177.300 0.028 0.000 1.149 166 P CA 1.519 64.636 63.100 0.028 0.000 0.817 166 P CB 0.057 31.778 31.700 0.034 0.000 0.785 167 G N -0.026 108.797 108.800 0.038 0.000 2.421 167 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 167 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 167 G C 1.550 176.476 174.900 0.044 0.000 1.171 167 G CA 1.543 46.667 45.100 0.040 0.000 0.775 167 G HN 0.193 nan 8.290 nan 0.000 0.543 168 T N 0.715 115.298 114.554 0.047 0.000 2.746 168 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 168 T C 2.487 177.184 174.700 -0.004 0.000 1.039 168 T CA 1.166 63.287 62.100 0.034 0.000 1.142 168 T CB -0.147 68.710 68.868 -0.019 0.000 0.866 168 T HN 0.257 nan 8.240 nan 0.000 0.444 169 R N 1.044 121.538 120.500 -0.010 0.000 2.120 169 R HA 0.095 4.434 4.340 -0.000 0.000 0.234 169 R C 2.620 178.921 176.300 0.001 0.000 1.123 169 R CA 1.212 57.303 56.100 -0.014 0.000 0.975 169 R CB -0.311 29.984 30.300 -0.010 0.000 0.866 169 R HN 0.338 nan 8.270 nan 0.000 0.446 170 A N 0.509 123.336 122.820 0.012 0.000 2.123 170 A HA -0.010 4.310 4.320 -0.000 0.000 0.214 170 A C 0.839 178.436 177.584 0.022 0.000 1.152 170 A CA 0.534 52.580 52.037 0.016 0.000 0.728 170 A CB 0.192 19.202 19.000 0.017 0.000 0.814 170 A HN 0.139 nan 8.150 nan 0.000 0.464 171 N N -0.483 118.236 118.700 0.031 0.000 2.711 171 N HA 0.172 4.912 4.740 -0.000 0.000 0.263 171 N C 0.050 175.600 175.510 0.067 0.000 1.667 171 N CA -0.310 52.765 53.050 0.043 0.000 0.785 171 N CB 0.428 38.940 38.487 0.042 0.000 1.231 171 N HN 0.103 nan 8.380 nan 0.000 0.503 172 I N 0.626 121.226 120.570 0.050 0.000 2.493 172 I HA -0.095 4.075 4.170 -0.000 0.000 0.254 172 I C 1.211 177.395 176.117 0.112 0.000 1.160 172 I CA 1.323 62.659 61.300 0.060 0.000 1.445 172 I CB 0.242 38.243 38.000 0.003 0.000 1.086 172 I HN 0.218 nan 8.210 nan 0.000 0.433 173 D N 0.276 120.725 120.400 0.081 0.000 2.144 173 D HA -0.246 4.394 4.640 -0.000 0.000 0.199 173 D C 2.043 178.398 176.300 0.091 0.000 0.984 173 D CA 1.269 55.317 54.000 0.081 0.000 0.834 173 D CB -0.168 40.665 40.800 0.055 0.000 0.955 173 D HN 0.529 nan 8.370 nan 0.000 0.465 174 E N -0.606 119.647 120.200 0.089 0.000 2.106 174 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 174 E C 1.944 178.587 176.600 0.071 0.000 0.984 174 E CA 0.349 56.790 56.400 0.068 0.000 0.806 174 E CB -0.179 29.556 29.700 0.059 0.000 0.750 174 E HN 0.231 nan 8.360 nan 0.000 0.458 175 F N 1.510 121.451 119.950 -0.015 0.000 2.043 175 F HA -0.290 4.237 4.527 -0.000 0.000 0.297 175 F C 2.639 178.421 175.800 -0.030 0.000 1.121 175 F CA 2.577 60.560 58.000 -0.028 0.000 1.199 175 F CB -0.755 38.234 39.000 -0.018 0.000 0.968 175 F HN 0.128 nan 8.300 nan 0.000 0.478 176 T N -2.294 112.407 114.554 0.244 0.000 2.788 176 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 176 T C 1.720 176.417 174.700 -0.004 0.000 1.044 176 T CA 1.643 63.815 62.100 0.121 0.000 1.139 176 T CB -0.683 68.279 68.868 0.156 0.000 0.867 176 T HN 0.489 nan 8.240 nan 0.000 0.454 177 E N 1.035 121.238 120.200 0.005 0.000 2.047 177 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 177 E C 2.740 179.313 176.600 -0.046 0.000 0.987 177 E CA 1.766 58.164 56.400 -0.004 0.000 0.799 177 E CB -0.279 29.434 29.700 0.022 0.000 0.752 177 E HN 0.828 nan 8.360 nan 0.000 0.449 178 T N -1.462 113.034 114.554 -0.098 0.000 2.857 178 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 178 T C 2.069 176.604 174.700 -0.275 0.000 1.048 178 T CA 1.537 63.540 62.100 -0.162 0.000 1.139 178 T CB -0.574 68.154 68.868 -0.233 0.000 0.874 178 T HN -0.034 nan 8.240 nan 0.000 0.455 179 T N 2.707 117.049 114.554 -0.353 0.000 2.746 179 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 179 T C 2.515 177.096 174.700 -0.199 0.000 1.039 179 T CA 1.797 63.678 62.100 -0.364 0.000 1.142 179 T CB -0.651 67.912 68.868 -0.509 0.000 0.866 179 T HN 0.748 nan 8.240 nan 0.000 0.444 180 S N 1.684 117.305 115.700 -0.132 0.000 2.368 180 S HA -0.092 4.378 4.470 -0.000 0.000 0.225 180 S C 1.969 176.540 174.600 -0.049 0.000 1.030 180 S CA 1.171 59.325 58.200 -0.076 0.000 0.999 180 S CB -0.319 62.861 63.200 -0.034 0.000 0.844 180 S HN 0.278 nan 8.310 nan 0.000 0.459 181 K N 2.411 122.794 120.400 -0.027 0.000 2.097 181 K HA 0.235 4.555 4.320 -0.000 0.000 0.205 181 K C 2.106 178.725 176.600 0.032 0.000 1.050 181 K CA 1.288 57.587 56.287 0.021 0.000 0.938 181 K CB -1.016 31.522 32.500 0.062 0.000 0.718 181 K HN 0.400 nan 8.250 nan 0.000 0.442 182 A N 0.433 123.254 122.820 0.000 0.000 1.969 182 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 182 A C 2.171 179.746 177.584 -0.015 0.000 1.169 182 A CA 1.292 53.339 52.037 0.016 0.000 0.635 182 A CB -0.587 18.360 19.000 -0.089 0.000 0.810 182 A HN 0.338 nan 8.150 nan 0.000 0.445 183 I N -0.332 120.206 120.570 -0.054 0.000 2.208 183 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 183 I C 2.509 178.602 176.117 -0.038 0.000 1.097 183 I CA 1.749 63.012 61.300 -0.061 0.000 1.363 183 I CB -0.281 37.661 38.000 -0.097 0.000 1.051 183 I HN 0.455 nan 8.210 nan 0.000 0.413 184 E N -0.054 120.134 120.200 -0.021 0.000 2.016 184 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 184 E C 2.297 178.905 176.600 0.013 0.000 0.985 184 E CA 1.249 57.647 56.400 -0.004 0.000 0.802 184 E CB -0.094 29.612 29.700 0.010 0.000 0.762 184 E HN 0.217 nan 8.360 nan 0.000 0.448 185 V N 1.398 121.331 119.914 0.031 0.000 2.295 185 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 185 V C 2.196 178.315 176.094 0.041 0.000 1.049 185 V CA 1.642 63.967 62.300 0.042 0.000 1.024 185 V CB -0.361 31.501 31.823 0.065 0.000 0.648 185 V HN 0.250 nan 8.190 nan 0.000 0.447 186 I N 0.219 120.818 120.570 0.048 0.000 2.628 186 I HA 0.077 4.247 4.170 -0.000 0.000 0.255 186 I C 2.467 178.598 176.117 0.023 0.000 1.119 186 I CA 1.223 62.552 61.300 0.047 0.000 1.448 186 I CB -0.718 37.322 38.000 0.067 0.000 1.133 186 I HN 0.367 nan 8.210 nan 0.000 0.438 187 G N 0.083 108.886 108.800 0.005 0.000 2.511 187 G HA2 0.143 4.103 3.960 -0.000 0.000 0.217 187 G HA3 0.143 4.103 3.960 -0.000 0.000 0.217 187 G C 1.427 176.320 174.900 -0.012 0.000 1.133 187 G CA 0.717 45.811 45.100 -0.009 0.000 0.792 187 G HN 0.553 nan 8.290 nan 0.000 0.539 188 G N -1.182 107.613 108.800 -0.008 0.000 2.157 188 G HA2 0.116 4.076 3.960 -0.000 0.000 0.239 188 G HA3 0.116 4.076 3.960 -0.000 0.000 0.239 188 G C 0.523 175.410 174.900 -0.021 0.000 0.982 188 G CA 0.346 45.441 45.100 -0.010 0.000 0.650 188 G HN 1.351 nan 8.290 nan 0.000 0.527 189 A N 0.108 122.908 122.820 -0.033 0.000 2.425 189 A HA 0.798 5.118 4.320 -0.000 0.000 0.249 189 A C 1.680 179.257 177.584 -0.011 0.000 1.084 189 A CA 0.963 52.973 52.037 -0.044 0.000 0.781 189 A CB 0.606 19.555 19.000 -0.084 0.000 1.019 189 A HN 1.725 nan 8.150 nan 0.000 0.490 190 A N 1.287 124.113 122.820 0.010 0.000 1.968 190 A HA 0.186 4.506 4.320 -0.000 0.000 0.217 190 A C 1.127 178.749 177.584 0.063 0.000 1.169 190 A CA 1.895 53.963 52.037 0.052 0.000 0.638 190 A CB -0.151 18.907 19.000 0.097 0.000 0.812 190 A HN 0.730 nan 8.150 nan 0.000 0.446 191 K N -1.126 119.310 120.400 0.060 0.000 2.482 191 K HA 0.556 4.876 4.320 -0.000 0.000 0.251 191 K C -0.399 176.191 176.600 -0.018 0.000 0.936 191 K CA 0.273 56.615 56.287 0.091 0.000 0.791 191 K CB 1.595 34.229 32.500 0.224 0.000 1.213 191 K HN 0.176 nan 8.250 nan 0.000 0.428 192 G N 2.378 111.154 108.800 -0.040 0.000 2.473 192 G HA2 0.638 4.598 3.960 -0.000 0.000 0.321 192 G HA3 0.638 4.598 3.960 -0.000 0.000 0.321 192 G C -1.476 173.364 174.900 -0.099 0.000 1.200 192 G CA -0.595 44.416 45.100 -0.149 0.000 0.963 192 G HN 0.539 nan 8.290 nan 0.000 0.483 193 K N -0.472 119.832 120.400 -0.159 0.000 2.498 193 K HA 0.693 5.013 4.320 -0.000 0.000 0.254 193 K C -1.301 175.279 176.600 -0.035 0.000 0.933 193 K CA -0.718 55.549 56.287 -0.033 0.000 0.806 193 K CB 2.252 34.788 32.500 0.061 0.000 1.301 193 K HN 0.810 nan 8.250 nan 0.000 0.432 194 A N 4.278 127.108 122.820 0.017 0.000 2.422 194 A HA 0.737 5.057 4.320 -0.000 0.000 0.302 194 A C -1.349 176.303 177.584 0.114 0.000 1.041 194 A CA -0.756 51.309 52.037 0.047 0.000 0.708 194 A CB 0.814 19.816 19.000 0.003 0.000 1.257 194 A HN 0.652 nan 8.150 nan 0.000 0.414 195 I N 2.108 122.757 120.570 0.133 0.000 2.608 195 I HA 0.553 4.723 4.170 -0.000 0.000 0.295 195 I C -0.822 175.367 176.117 0.120 0.000 1.049 195 I CA -0.571 60.799 61.300 0.118 0.000 1.063 195 I CB 2.133 40.186 38.000 0.089 0.000 1.248 195 I HN 0.701 nan 8.210 nan 0.000 0.424 196 I N 6.503 127.099 120.570 0.043 0.000 2.582 196 I HA 0.544 4.714 4.170 -0.000 0.000 0.292 196 I C -1.564 174.500 176.117 -0.088 0.000 1.066 196 I CA -0.551 60.692 61.300 -0.096 0.000 1.053 196 I CB 1.459 39.191 38.000 -0.447 0.000 1.241 196 I HN 0.347 nan 8.210 nan 0.000 0.421 197 I N 7.441 127.963 120.570 -0.080 0.000 2.545 197 I HA 0.427 4.597 4.170 -0.000 0.000 0.292 197 I C -0.618 175.458 176.117 -0.067 0.000 1.040 197 I CA -0.653 60.615 61.300 -0.055 0.000 1.068 197 I CB 1.930 39.918 38.000 -0.021 0.000 1.251 197 I HN 0.636 nan 8.210 nan 0.000 0.424 198 M N 4.971 124.534 119.600 -0.061 0.000 2.294 198 M HA 0.371 4.851 4.480 -0.000 0.000 0.335 198 M C -0.441 175.835 176.300 -0.040 0.000 1.079 198 M CA -0.200 55.066 55.300 -0.056 0.000 0.982 198 M CB 1.859 34.425 32.600 -0.058 0.000 1.651 198 M HN 0.487 nan 8.290 nan 0.000 0.437 199 N N 3.620 122.296 118.700 -0.039 0.000 2.354 199 N HA 0.479 5.219 4.740 -0.000 0.000 0.287 199 N C -2.262 173.219 175.510 -0.049 0.000 1.016 199 N CA -1.634 51.393 53.050 -0.038 0.000 0.871 199 N CB 2.139 40.606 38.487 -0.033 0.000 1.299 199 N HN 0.318 nan 8.380 nan 0.000 0.482 200 P HA 0.134 nan 4.420 nan 0.000 0.256 200 P C -0.372 176.886 177.300 -0.069 0.000 1.384 200 P CA 0.003 63.068 63.100 -0.058 0.000 0.879 200 P CB 0.051 31.725 31.700 -0.043 0.000 1.403 201 A N 0.702 123.481 122.820 -0.069 0.000 2.531 201 A HA 0.114 4.434 4.320 -0.000 0.000 0.236 201 A C 0.608 178.134 177.584 -0.098 0.000 1.062 201 A CA 0.390 52.385 52.037 -0.070 0.000 0.760 201 A CB 0.073 19.037 19.000 -0.060 0.000 0.995 201 A HN 0.053 nan 8.150 nan 0.000 0.501 202 E N 1.616 121.766 120.200 -0.083 0.000 2.222 202 E HA 0.462 4.812 4.350 -0.000 0.000 0.267 202 E C -1.982 174.569 176.600 -0.082 0.000 0.963 202 E CA -1.579 54.763 56.400 -0.097 0.000 0.837 202 E CB 0.371 30.025 29.700 -0.078 0.000 1.183 202 E HN 0.699 nan 8.360 nan 0.000 0.403 203 P HA 0.025 nan 4.420 nan 0.000 0.265 203 P C -2.616 174.583 177.300 -0.169 0.000 1.167 203 P CA -0.571 62.457 63.100 -0.121 0.000 0.760 203 P CB -0.673 30.978 31.700 -0.081 0.000 0.783 204 P HA 0.093 nan 4.420 nan 0.000 0.268 204 P C -0.185 176.988 177.300 -0.211 0.000 1.205 204 P CA 0.139 63.008 63.100 -0.386 0.000 0.771 204 P CB 0.356 31.495 31.700 -0.935 0.000 0.858 205 L N 3.155 124.314 121.223 -0.106 0.000 2.352 205 L HA 0.456 4.796 4.340 -0.000 0.000 0.269 205 L C 1.174 178.071 176.870 0.045 0.000 1.034 205 L CA -1.070 53.757 54.840 -0.022 0.000 0.806 205 L CB 0.648 42.692 42.059 -0.024 0.000 1.244 205 L HN 0.451 nan 8.230 nan 0.000 0.447 206 I N -0.642 119.964 120.570 0.059 0.000 2.892 206 I HA 0.099 4.269 4.170 -0.000 0.000 0.287 206 I C 0.626 176.771 176.117 0.046 0.000 1.205 206 I CA -0.402 60.942 61.300 0.073 0.000 1.409 206 I CB 0.412 38.439 38.000 0.045 0.000 1.367 206 I HN 0.685 nan 8.210 nan 0.000 0.597 207 M N 4.450 124.080 119.600 0.051 0.000 2.250 207 M HA 0.137 4.617 4.480 -0.000 0.000 0.337 207 M C -0.485 175.820 176.300 0.007 0.000 1.161 207 M CA 0.729 56.049 55.300 0.033 0.000 1.088 207 M CB 0.191 32.817 32.600 0.043 0.000 1.639 207 M HN 0.618 nan 8.290 nan 0.000 0.447 208 R N 3.650 124.150 120.500 0.001 0.000 2.740 208 R HA 0.530 4.870 4.340 -0.000 0.000 0.282 208 R C -1.482 174.801 176.300 -0.028 0.000 0.969 208 R CA -0.613 55.478 56.100 -0.015 0.000 0.918 208 R CB 1.600 31.902 30.300 0.003 0.000 1.175 208 R HN 0.736 nan 8.270 nan 0.000 0.464 209 D N 1.023 121.383 120.400 -0.067 0.000 2.863 209 D HA 0.261 4.901 4.640 -0.000 0.000 0.245 209 D C -0.821 175.361 176.300 -0.198 0.000 1.211 209 D CA -0.297 53.646 54.000 -0.095 0.000 0.888 209 D CB 2.835 43.591 40.800 -0.073 0.000 1.483 209 D HN 0.236 nan 8.370 nan 0.000 0.533 210 T N 1.115 115.500 114.554 -0.282 0.000 2.797 210 T HA 0.442 4.792 4.350 -0.000 0.000 0.279 210 T C -0.060 174.258 174.700 -0.637 0.000 0.991 210 T CA -0.531 61.215 62.100 -0.589 0.000 0.979 210 T CB 1.761 70.214 68.868 -0.691 0.000 0.943 210 T HN 0.030 nan 8.240 nan 0.000 0.444 211 V N 4.183 123.675 119.914 -0.702 0.000 2.444 211 V HA 0.452 4.572 4.120 -0.000 0.000 0.294 211 V C -1.342 174.429 176.094 -0.539 0.000 1.022 211 V CA -0.974 61.035 62.300 -0.486 0.000 0.850 211 V CB 1.028 32.685 31.823 -0.277 0.000 0.992 211 V HN 0.789 nan 8.190 nan 0.000 0.426 212 Y N 3.277 123.474 120.300 -0.173 0.000 2.335 212 Y HA 0.698 5.248 4.550 -0.000 0.000 0.338 212 Y C -0.029 175.817 175.900 -0.090 0.000 0.977 212 Y CA -1.020 57.010 58.100 -0.117 0.000 1.114 212 Y CB 2.069 40.496 38.460 -0.055 0.000 1.182 212 Y HN 0.368 nan 8.280 nan 0.000 0.463 213 V N 5.249 125.223 119.914 0.101 0.000 2.483 213 V HA 0.323 4.443 4.120 -0.000 0.000 0.297 213 V C -1.022 175.131 176.094 0.099 0.000 1.027 213 V CA -0.825 61.504 62.300 0.048 0.000 0.855 213 V CB 1.923 33.752 31.823 0.009 0.000 0.995 213 V HN 0.475 nan 8.190 nan 0.000 0.424 214 L N 6.039 127.327 121.223 0.107 0.000 2.262 214 L HA 0.734 5.074 4.340 -0.000 0.000 0.288 214 L C 0.324 177.226 176.870 0.053 0.000 1.035 214 L CA 0.405 55.322 54.840 0.128 0.000 0.820 214 L CB 0.944 43.101 42.059 0.162 0.000 1.204 214 L HN 0.859 nan 8.230 nan 0.000 0.424 215 S N 3.817 119.544 115.700 0.045 0.000 2.677 215 S HA 0.960 5.430 4.470 -0.000 0.000 0.304 215 S C 0.124 174.710 174.600 -0.024 0.000 1.108 215 S CA -0.415 57.723 58.200 -0.104 0.000 0.944 215 S CB 1.247 64.413 63.200 -0.056 0.000 1.127 215 S HN 0.945 nan 8.310 nan 0.000 0.511 216 A N 0.840 123.568 122.820 -0.154 0.000 2.409 216 A HA 0.648 4.968 4.320 -0.000 0.000 0.246 216 A C 0.891 178.517 177.584 0.069 0.000 1.099 216 A CA -0.081 52.013 52.037 0.095 0.000 0.789 216 A CB -0.980 18.058 19.000 0.064 0.000 1.053 216 A HN 1.794 nan 8.150 nan 0.000 0.503 217 A N -0.576 122.295 122.820 0.085 0.000 2.531 217 A HA 0.509 4.829 4.320 -0.000 0.000 0.236 217 A C 0.510 178.105 177.584 0.019 0.000 1.062 217 A CA 0.759 52.827 52.037 0.050 0.000 0.760 217 A CB -0.513 18.515 19.000 0.046 0.000 0.995 217 A HN 2.526 nan 8.150 nan 0.000 0.501 218 A N 1.817 124.633 122.820 -0.005 0.000 2.608 218 A HA 0.570 4.890 4.320 -0.000 0.000 0.292 218 A C -0.902 176.634 177.584 -0.079 0.000 1.066 218 A CA -0.326 51.693 52.037 -0.030 0.000 0.676 218 A CB 0.641 19.630 19.000 -0.019 0.000 1.277 218 A HN 0.944 nan 8.150 nan 0.000 0.413 219 D N 0.450 120.800 120.400 -0.084 0.000 2.383 219 D HA 0.305 4.945 4.640 -0.000 0.000 0.252 219 D C 1.129 177.296 176.300 -0.221 0.000 1.166 219 D CA 0.356 54.283 54.000 -0.121 0.000 0.879 219 D CB 0.831 41.585 40.800 -0.076 0.000 1.164 219 D HN 0.445 nan 8.370 nan 0.000 0.462 220 Q N 2.818 122.399 119.800 -0.366 0.000 2.084 220 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 220 Q C 1.947 177.702 176.000 -0.408 0.000 0.978 220 Q CA 1.404 56.750 55.803 -0.761 0.000 0.844 220 Q CB -0.088 28.033 28.738 -1.029 0.000 0.898 220 Q HN 0.688 nan 8.270 nan 0.000 0.426 221 A N 1.169 123.881 122.820 -0.180 0.000 1.933 221 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 221 A C 2.301 179.880 177.584 -0.007 0.000 1.175 221 A CA 1.577 53.587 52.037 -0.044 0.000 0.628 221 A CB -0.760 18.224 19.000 -0.028 0.000 0.814 221 A HN 0.398 nan 8.150 nan 0.000 0.444 222 A N -0.579 122.222 122.820 -0.032 0.000 1.902 222 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 222 A C 2.229 179.831 177.584 0.030 0.000 1.181 222 A CA 1.811 53.846 52.037 -0.003 0.000 0.623 222 A CB -0.875 18.115 19.000 -0.016 0.000 0.818 222 A HN 0.386 nan 8.150 nan 0.000 0.443 223 V N -0.215 119.718 119.914 0.033 0.000 2.307 223 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 223 V C 3.048 179.267 176.094 0.208 0.000 1.045 223 V CA 1.853 64.231 62.300 0.130 0.000 1.024 223 V CB -1.222 30.730 31.823 0.215 0.000 0.651 223 V HN 0.604 nan 8.190 nan 0.000 0.449 224 A N 0.048 123.038 122.820 0.283 0.000 1.933 224 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 224 A C 2.401 180.063 177.584 0.130 0.000 1.175 224 A CA 2.033 54.222 52.037 0.253 0.000 0.628 224 A CB -0.717 18.465 19.000 0.303 0.000 0.814 224 A HN 0.567 nan 8.150 nan 0.000 0.444 225 A N -0.932 121.945 122.820 0.095 0.000 1.930 225 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 225 A C 2.455 180.074 177.584 0.058 0.000 1.175 225 A CA 2.048 54.123 52.037 0.064 0.000 0.627 225 A CB -0.829 18.198 19.000 0.045 0.000 0.815 225 A HN 0.546 nan 8.150 nan 0.000 0.443 226 S N -0.637 115.101 115.700 0.063 0.000 2.368 226 S HA -0.114 4.356 4.470 -0.000 0.000 0.224 226 S C 1.916 176.551 174.600 0.058 0.000 1.029 226 S CA 1.539 59.772 58.200 0.054 0.000 0.988 226 S CB -0.451 62.780 63.200 0.053 0.000 0.838 226 S HN 0.288 nan 8.310 nan 0.000 0.462 227 V N 2.194 122.151 119.914 0.071 0.000 2.343 227 V HA -0.149 3.971 4.120 -0.000 0.000 0.247 227 V C 2.868 178.998 176.094 0.060 0.000 1.051 227 V CA 1.830 64.168 62.300 0.062 0.000 1.036 227 V CB -1.344 30.512 31.823 0.054 0.000 0.654 227 V HN 0.611 nan 8.190 nan 0.000 0.451 228 A N -0.577 122.278 122.820 0.058 0.000 1.902 228 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 228 A C 2.341 179.954 177.584 0.049 0.000 1.181 228 A CA 1.820 53.887 52.037 0.051 0.000 0.623 228 A CB -0.482 18.546 19.000 0.047 0.000 0.818 228 A HN 0.518 nan 8.150 nan 0.000 0.443 229 E N -0.478 119.749 120.200 0.045 0.000 2.077 229 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 229 E C 1.904 178.525 176.600 0.036 0.000 0.989 229 E CA 1.734 58.156 56.400 0.037 0.000 0.800 229 E CB -0.248 29.472 29.700 0.034 0.000 0.746 229 E HN 0.516 nan 8.360 nan 0.000 0.452 230 M N 0.049 119.675 119.600 0.043 0.000 2.175 230 M HA -0.105 4.375 4.480 -0.000 0.000 0.264 230 M C 2.073 178.399 176.300 0.044 0.000 1.063 230 M CA 0.937 56.260 55.300 0.039 0.000 1.119 230 M CB -0.171 32.457 32.600 0.048 0.000 1.377 230 M HN -0.043 nan 8.290 nan 0.000 0.415 231 V N 0.313 120.287 119.914 0.099 0.000 2.295 231 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 231 V C 2.424 178.564 176.094 0.077 0.000 1.049 231 V CA 2.334 64.740 62.300 0.176 0.000 1.024 231 V CB -0.980 30.937 31.823 0.156 0.000 0.648 231 V HN 0.670 nan 8.190 nan 0.000 0.447 232 Q N -0.089 119.737 119.800 0.043 0.000 2.124 232 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 232 Q C 2.195 178.186 176.000 -0.016 0.000 0.977 232 Q CA 1.945 57.758 55.803 0.017 0.000 0.850 232 Q CB -0.252 28.499 28.738 0.022 0.000 0.901 232 Q HN 0.631 nan 8.270 nan 0.000 0.429 233 A N -0.047 122.762 122.820 -0.019 0.000 1.930 233 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 233 A C 2.169 179.686 177.584 -0.112 0.000 1.175 233 A CA 1.357 53.380 52.037 -0.022 0.000 0.627 233 A CB -0.556 18.450 19.000 0.009 0.000 0.815 233 A HN 0.303 nan 8.150 nan 0.000 0.443 234 V N -0.008 119.749 119.914 -0.262 0.000 2.515 234 V HA -0.275 3.845 4.120 -0.000 0.000 0.250 234 V C 2.450 178.132 176.094 -0.687 0.000 1.058 234 V CA 2.037 63.925 62.300 -0.688 0.000 1.064 234 V CB -0.847 30.355 31.823 -1.035 0.000 0.675 234 V HN 0.639 nan 8.190 nan 0.000 0.461 235 Q N -0.240 119.376 119.800 -0.305 0.000 2.439 235 Q HA -0.129 4.211 4.340 -0.000 0.000 0.211 235 Q C 2.293 178.217 176.000 -0.127 0.000 0.978 235 Q CA 1.242 56.947 55.803 -0.164 0.000 0.897 235 Q CB -0.329 28.388 28.738 -0.034 0.000 0.956 235 Q HN 0.703 nan 8.270 nan 0.000 0.483 236 A N 0.476 123.235 122.820 -0.102 0.000 2.019 236 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 236 A C 1.514 179.153 177.584 0.091 0.000 1.164 236 A CA 1.367 53.420 52.037 0.026 0.000 0.644 236 A CB -0.405 18.655 19.000 0.100 0.000 0.805 236 A HN 0.668 nan 8.150 nan 0.000 0.449 237 Y N -4.095 116.186 120.300 -0.031 0.000 2.432 237 Y HA 0.561 5.111 4.550 -0.000 0.000 0.252 237 Y C -0.017 175.873 175.900 -0.018 0.000 1.097 237 Y CA -0.449 57.637 58.100 -0.024 0.000 1.250 237 Y CB 0.385 38.826 38.460 -0.032 0.000 1.245 237 Y HN -0.085 nan 8.280 nan 0.000 0.522 238 V N 3.046 122.778 119.914 -0.304 0.000 2.315 238 V HA 0.291 4.411 4.120 -0.000 0.000 0.265 238 V C -2.099 173.949 176.094 -0.076 0.000 1.019 238 V CA -1.586 60.619 62.300 -0.158 0.000 0.824 238 V CB 1.145 32.826 31.823 -0.237 0.000 1.072 238 V HN -0.042 nan 8.190 nan 0.000 0.448 239 P HA -0.081 nan 4.420 nan 0.000 0.219 239 P C 1.564 178.879 177.300 0.024 0.000 1.146 239 P CA 1.279 64.381 63.100 0.004 0.000 0.808 239 P CB 0.319 32.027 31.700 0.013 0.000 0.779 240 G N -2.640 106.181 108.800 0.035 0.000 3.088 240 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.212 240 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.212 240 G C -0.299 174.643 174.900 0.070 0.000 1.173 240 G CA -0.092 45.030 45.100 0.037 0.000 0.779 240 G HN 0.235 nan 8.290 nan 0.000 0.540 241 Y N 2.658 122.922 120.300 -0.060 0.000 2.404 241 Y HA 0.511 5.061 4.550 -0.000 0.000 0.344 241 Y C 0.626 176.494 175.900 -0.053 0.000 0.995 241 Y CA -1.091 56.971 58.100 -0.064 0.000 1.201 241 Y CB 0.265 38.661 38.460 -0.106 0.000 1.151 241 Y HN 0.312 nan 8.280 nan 0.000 0.517 242 R N 4.856 125.219 120.500 -0.227 0.000 2.734 242 R HA 0.534 4.874 4.340 -0.000 0.000 0.271 242 R C -1.966 174.209 176.300 -0.209 0.000 1.021 242 R CA -1.143 54.868 56.100 -0.149 0.000 0.893 242 R CB 1.061 31.329 30.300 -0.053 0.000 1.244 242 R HN 0.597 nan 8.270 nan 0.000 0.464 243 L N 1.893 123.042 121.223 -0.122 0.000 2.416 243 L HA 0.181 4.521 4.340 -0.000 0.000 0.272 243 L C 1.141 177.973 176.870 -0.063 0.000 1.161 243 L CA -0.338 54.445 54.840 -0.095 0.000 0.845 243 L CB 0.768 42.799 42.059 -0.046 0.000 1.119 243 L HN 0.796 nan 8.230 nan 0.000 0.464 244 K N 1.544 121.919 120.400 -0.042 0.000 2.262 244 K HA 0.081 4.401 4.320 -0.000 0.000 0.200 244 K C 0.290 176.865 176.600 -0.040 0.000 1.049 244 K CA 1.013 57.281 56.287 -0.033 0.000 0.979 244 K CB 0.517 33.008 32.500 -0.016 0.000 0.773 244 K HN 0.486 nan 8.250 nan 0.000 0.474 245 Q N 0.281 120.071 119.800 -0.017 0.000 2.484 245 Q HA 0.273 4.613 4.340 -0.000 0.000 0.285 245 Q C -0.802 175.191 176.000 -0.012 0.000 1.097 245 Q CA -0.877 54.894 55.803 -0.053 0.000 0.802 245 Q CB 1.349 29.990 28.738 -0.161 0.000 1.444 245 Q HN 0.093 nan 8.270 nan 0.000 0.429 246 Q N 0.407 120.193 119.800 -0.024 0.000 2.454 246 Q HA 0.194 4.534 4.340 -0.000 0.000 0.247 246 Q C -0.085 175.905 176.000 -0.017 0.000 1.028 246 Q CA -0.094 55.705 55.803 -0.008 0.000 0.910 246 Q CB 0.453 29.192 28.738 0.002 0.000 1.276 246 Q HN 0.361 nan 8.270 nan 0.000 0.489 247 V N 2.818 122.697 119.914 -0.059 0.000 2.673 247 V HA -0.078 4.041 4.120 -0.000 0.000 0.303 247 V C 0.456 176.339 176.094 -0.353 0.000 1.046 247 V CA 0.236 62.407 62.300 -0.216 0.000 1.126 247 V CB 0.422 32.071 31.823 -0.290 0.000 0.934 247 V HN 0.569 nan 8.190 nan 0.000 0.487 248 Q N 3.476 123.052 119.800 -0.374 0.000 2.282 248 Q HA 0.608 4.948 4.340 -0.000 0.000 0.260 248 Q C -1.152 174.563 176.000 -0.476 0.000 0.964 248 Q CA -0.304 55.343 55.803 -0.259 0.000 0.880 248 Q CB 2.179 30.941 28.738 0.040 0.000 1.286 248 Q HN 0.591 nan 8.270 nan 0.000 0.445 249 F N 0.523 120.528 119.950 0.092 0.000 2.563 249 F HA 0.421 4.948 4.527 0.000 0.000 0.316 249 F C -0.034 175.810 175.800 0.074 0.000 1.076 249 F CA -0.768 57.280 58.000 0.079 0.000 0.921 249 F CB 2.105 41.140 39.000 0.059 0.000 1.209 249 F HN 0.254 nan 8.300 nan 0.000 0.462 250 D N 1.894 122.462 120.400 0.280 0.000 2.788 250 D HA 0.320 4.960 4.640 -0.000 0.000 0.247 250 D C -1.035 175.358 176.300 0.155 0.000 1.236 250 D CA -0.211 53.895 54.000 0.176 0.000 0.898 250 D CB 2.899 43.777 40.800 0.129 0.000 1.401 250 D HN 0.109 nan 8.370 nan 0.000 0.549 251 V N 3.078 123.061 119.914 0.115 0.000 2.530 251 V HA 0.252 4.372 4.120 -0.000 0.000 0.282 251 V C 0.615 176.758 176.094 0.081 0.000 1.048 251 V CA -0.254 62.099 62.300 0.088 0.000 0.997 251 V CB 1.032 32.889 31.823 0.057 0.000 0.987 251 V HN 0.394 nan 8.190 nan 0.000 0.477 252 I N 8.034 128.656 120.570 0.086 0.000 2.330 252 I HA 0.327 4.497 4.170 -0.000 0.000 0.286 252 I C -2.104 174.053 176.117 0.067 0.000 1.025 252 I CA -1.875 59.472 61.300 0.079 0.000 1.197 252 I CB 1.664 39.724 38.000 0.099 0.000 1.358 252 I HN 0.458 nan 8.210 nan 0.000 0.467 253 P HA 0.051 nan 4.420 nan 0.000 0.274 253 P C 0.421 177.742 177.300 0.034 0.000 1.231 253 P CA -0.177 62.946 63.100 0.039 0.000 0.790 253 P CB 1.112 32.830 31.700 0.029 0.000 0.951 254 E N 1.257 121.474 120.200 0.029 0.000 2.204 254 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 254 E C 1.535 178.139 176.600 0.006 0.000 0.990 254 E CA 1.453 57.864 56.400 0.019 0.000 0.821 254 E CB 0.022 29.732 29.700 0.017 0.000 0.750 254 E HN 0.514 nan 8.360 nan 0.000 0.477 255 S N -0.635 115.070 115.700 0.008 0.000 2.489 255 S HA 0.098 4.568 4.470 -0.000 0.000 0.228 255 S C 0.791 175.391 174.600 0.001 0.000 0.995 255 S CA 0.382 58.583 58.200 0.002 0.000 0.934 255 S CB 0.635 63.838 63.200 0.005 0.000 0.771 255 S HN 0.232 nan 8.310 nan 0.000 0.522 256 A N 2.318 125.142 122.820 0.006 0.000 3.300 256 A HA 0.575 4.895 4.320 -0.000 0.000 0.300 256 A C -2.783 174.807 177.584 0.010 0.000 1.099 256 A CA -1.266 50.774 52.037 0.005 0.000 0.846 256 A CB 0.613 19.619 19.000 0.009 0.000 1.255 256 A HN 0.411 nan 8.150 nan 0.000 0.519 257 P HA 0.331 nan 4.420 nan 0.000 0.274 257 P C -0.486 176.820 177.300 0.009 0.000 1.246 257 P CA -0.327 62.777 63.100 0.007 0.000 0.795 257 P CB 1.062 32.744 31.700 -0.030 0.000 1.006 258 L N 2.286 123.534 121.223 0.042 0.000 2.290 258 L HA 0.269 4.609 4.340 -0.000 0.000 0.284 258 L C 0.654 177.542 176.870 0.030 0.000 1.078 258 L CA -0.181 54.684 54.840 0.042 0.000 0.815 258 L CB -0.361 41.743 42.059 0.076 0.000 1.162 258 L HN 0.424 nan 8.230 nan 0.000 0.435 259 N N 6.099 124.796 118.700 -0.006 0.000 2.414 259 N HA 0.241 4.981 4.740 -0.000 0.000 0.256 259 N C -1.140 174.358 175.510 -0.020 0.000 1.029 259 N CA -0.387 52.647 53.050 -0.027 0.000 0.948 259 N CB 0.640 39.104 38.487 -0.038 0.000 1.102 259 N HN 0.550 nan 8.380 nan 0.000 0.496 260 I N 5.418 125.989 120.570 0.002 0.000 2.354 260 I HA 0.274 4.444 4.170 -0.000 0.000 0.286 260 I C -1.992 174.111 176.117 -0.022 0.000 1.007 260 I CA -2.254 59.019 61.300 -0.044 0.000 1.167 260 I CB 1.825 39.764 38.000 -0.101 0.000 1.320 260 I HN 0.331 nan 8.210 nan 0.000 0.458 261 P HA -0.008 nan 4.420 nan 0.000 0.258 261 P C 0.893 178.191 177.300 -0.004 0.000 1.187 261 P CA 0.817 63.906 63.100 -0.018 0.000 0.767 261 P CB 0.662 32.352 31.700 -0.017 0.000 0.770 262 G N 2.515 111.313 108.800 -0.003 0.000 2.179 262 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 262 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 262 G C 0.357 175.275 174.900 0.031 0.000 0.977 262 G CA 0.362 45.467 45.100 0.009 0.000 0.641 262 G HN 0.549 nan 8.290 nan 0.000 0.533 263 L N -0.219 121.034 121.223 0.050 0.000 2.435 263 L HA 0.734 5.074 4.340 -0.000 0.000 0.195 263 L C 1.302 178.253 176.870 0.135 0.000 1.072 263 L CA 2.535 57.450 54.840 0.125 0.000 0.833 263 L CB 0.379 42.535 42.059 0.163 0.000 1.081 263 L HN 1.303 nan 8.230 nan 0.000 0.485 264 G N -0.673 108.151 108.800 0.041 0.000 2.324 264 G HA2 0.249 4.209 3.960 -0.000 0.000 0.293 264 G HA3 0.249 4.209 3.960 -0.000 0.000 0.293 264 G C -1.482 173.109 174.900 -0.516 0.000 1.297 264 G CA -0.971 43.915 45.100 -0.357 0.000 0.853 264 G HN -0.008 nan 8.290 nan 0.000 0.535 265 R N -0.100 119.941 120.500 -0.765 0.000 2.337 265 R HA 0.586 4.926 4.340 -0.000 0.000 0.319 265 R C -1.234 174.644 176.300 -0.704 0.000 0.954 265 R CA -0.353 55.448 56.100 -0.499 0.000 0.840 265 R CB 0.882 31.021 30.300 -0.269 0.000 1.164 265 R HN 0.298 nan 8.270 nan 0.000 0.472 266 F N 0.396 120.280 119.950 -0.110 0.000 2.538 266 F HA 0.490 5.017 4.527 0.000 0.000 0.325 266 F C 0.712 176.480 175.800 -0.054 0.000 1.066 266 F CA -0.625 57.289 58.000 -0.143 0.000 0.946 266 F CB 2.100 40.998 39.000 -0.169 0.000 1.199 266 F HN 0.375 nan 8.300 nan 0.000 0.473 267 S N 0.070 115.867 115.700 0.162 0.000 2.667 267 S HA 0.997 5.467 4.470 -0.000 0.000 0.292 267 S C -0.268 174.452 174.600 0.200 0.000 1.126 267 S CA -0.123 58.161 58.200 0.141 0.000 0.881 267 S CB 2.020 65.267 63.200 0.079 0.000 1.132 267 S HN 1.516 nan 8.310 nan 0.000 0.492 268 G N 0.093 108.987 108.800 0.156 0.000 2.113 268 G HA2 0.246 4.206 3.960 -0.000 0.000 0.082 268 G HA3 0.246 4.206 3.960 -0.000 0.000 0.082 268 G C -1.768 173.208 174.900 0.127 0.000 1.155 268 G CA -0.109 45.084 45.100 0.156 0.000 1.241 268 G HN 1.551 nan 8.290 nan 0.000 0.453 269 L N 0.960 122.265 121.223 0.137 0.000 2.436 269 L HA 0.818 5.158 4.340 -0.000 0.000 0.268 269 L C -0.291 176.682 176.870 0.171 0.000 0.974 269 L CA -0.705 54.220 54.840 0.141 0.000 0.826 269 L CB 1.970 44.097 42.059 0.114 0.000 1.291 269 L HN 0.716 nan 8.230 nan 0.000 0.406 270 K N 3.184 123.698 120.400 0.190 0.000 2.211 270 K HA 0.608 4.928 4.320 -0.000 0.000 0.275 270 K C -1.173 175.561 176.600 0.222 0.000 1.024 270 K CA -0.278 56.117 56.287 0.180 0.000 0.887 270 K CB 1.026 33.612 32.500 0.145 0.000 1.084 270 K HN 0.759 nan 8.250 nan 0.000 0.463 271 T N 2.225 116.880 114.554 0.169 0.000 2.792 271 T HA 0.294 4.644 4.350 -0.000 0.000 0.280 271 T C -1.053 173.627 174.700 -0.033 0.000 0.990 271 T CA -0.562 61.571 62.100 0.055 0.000 0.960 271 T CB 1.461 70.400 68.868 0.119 0.000 0.939 271 T HN 0.445 nan 8.240 nan 0.000 0.439 272 S N 2.243 117.859 115.700 -0.139 0.000 2.478 272 S HA 0.623 5.093 4.470 -0.000 0.000 0.312 272 S C -0.494 173.937 174.600 -0.282 0.000 1.094 272 S CA -0.707 57.398 58.200 -0.157 0.000 1.081 272 S CB 1.299 64.525 63.200 0.043 0.000 1.007 272 S HN 0.499 nan 8.310 nan 0.000 0.475 273 V N 4.022 123.668 119.914 -0.447 0.000 2.444 273 V HA 0.486 4.606 4.120 -0.000 0.000 0.294 273 V C -1.268 174.522 176.094 -0.506 0.000 1.022 273 V CA -0.635 61.471 62.300 -0.323 0.000 0.850 273 V CB 0.934 32.622 31.823 -0.224 0.000 0.992 273 V HN 0.816 nan 8.190 nan 0.000 0.426 274 F N 5.487 125.324 119.950 -0.189 0.000 2.334 274 F HA 0.590 5.117 4.527 -0.000 0.000 0.367 274 F C 0.124 175.816 175.800 -0.181 0.000 1.115 274 F CA -0.341 57.553 58.000 -0.176 0.000 1.116 274 F CB 0.915 39.835 39.000 -0.134 0.000 1.230 274 F HN 0.216 nan 8.300 nan 0.000 0.484 275 L N 3.429 124.585 121.223 -0.112 0.000 2.352 275 L HA 0.591 4.931 4.340 -0.000 0.000 0.269 275 L C -0.328 176.459 176.870 -0.139 0.000 1.034 275 L CA -0.806 53.912 54.840 -0.204 0.000 0.806 275 L CB 1.887 43.734 42.059 -0.354 0.000 1.244 275 L HN 0.566 nan 8.230 nan 0.000 0.447 276 E N 0.869 120.970 120.200 -0.165 0.000 2.256 276 E HA 0.580 4.930 4.350 -0.000 0.000 0.268 276 E C -1.662 174.864 176.600 -0.122 0.000 0.877 276 E CA -0.854 55.487 56.400 -0.099 0.000 0.757 276 E CB 2.404 32.070 29.700 -0.056 0.000 1.183 276 E HN 0.206 nan 8.360 nan 0.000 0.418 277 V N 2.744 122.623 119.914 -0.058 0.000 2.340 277 V HA 0.221 4.341 4.120 -0.000 0.000 0.277 277 V C -0.252 175.855 176.094 0.022 0.000 1.017 277 V CA -0.687 61.608 62.300 -0.008 0.000 0.820 277 V CB 0.951 32.804 31.823 0.051 0.000 1.028 277 V HN 0.811 nan 8.190 nan 0.000 0.436 278 E N 3.217 123.427 120.200 0.017 0.000 2.289 278 E HA 0.526 4.876 4.350 -0.000 0.000 0.278 278 E C 0.597 177.204 176.600 0.012 0.000 1.032 278 E CA -0.279 56.129 56.400 0.013 0.000 0.854 278 E CB 1.448 31.149 29.700 0.002 0.000 1.046 278 E HN 0.761 nan 8.360 nan 0.000 0.409 279 G N 2.145 110.943 108.800 -0.004 0.000 2.539 279 G HA2 0.306 4.266 3.960 -0.000 0.000 0.258 279 G HA3 0.306 4.266 3.960 -0.000 0.000 0.258 279 G C 0.592 175.463 174.900 -0.049 0.000 1.202 279 G CA 0.125 45.215 45.100 -0.015 0.000 0.851 279 G HN 0.660 nan 8.290 nan 0.000 0.556 280 A N 0.839 123.626 122.820 -0.056 0.000 2.206 280 A HA 0.465 4.785 4.320 -0.000 0.000 0.211 280 A C 1.930 179.318 177.584 -0.326 0.000 1.158 280 A CA 1.498 53.435 52.037 -0.167 0.000 0.761 280 A CB -0.639 18.296 19.000 -0.109 0.000 0.801 280 A HN 2.542 nan 8.150 nan 0.000 0.473 281 A N -0.892 121.805 122.820 -0.204 0.000 2.667 281 A HA -0.228 4.092 4.320 -0.000 0.000 0.298 281 A C 0.917 178.376 177.584 -0.208 0.000 1.483 281 A CA 1.098 53.023 52.037 -0.186 0.000 0.738 281 A CB -2.619 16.283 19.000 -0.163 0.000 1.067 281 A HN 0.718 nan 8.150 nan 0.000 0.451 282 H N -2.088 116.984 119.070 0.003 0.000 2.306 282 H HA 0.032 4.588 4.556 -0.000 0.000 0.307 282 H C 1.700 177.081 175.328 0.088 0.000 1.061 282 H CA 2.308 58.377 56.048 0.034 0.000 1.359 282 H CB -0.012 29.769 29.762 0.031 0.000 1.407 282 H HN 0.891 nan 8.280 nan 0.000 0.517 283 Y N 0.138 120.485 120.300 0.077 0.000 2.589 283 Y HA 0.312 4.862 4.550 -0.000 0.000 0.271 283 Y C 0.259 176.145 175.900 -0.025 0.000 1.107 283 Y CA -0.052 58.059 58.100 0.018 0.000 1.273 283 Y CB 0.460 38.927 38.460 0.011 0.000 1.266 283 Y HN -0.133 nan 8.280 nan 0.000 0.504 284 L N 2.991 124.200 121.223 -0.024 0.000 2.360 284 L HA 0.433 4.773 4.340 -0.000 0.000 0.271 284 L C -2.141 174.596 176.870 -0.222 0.000 1.057 284 L CA -2.223 52.524 54.840 -0.155 0.000 0.803 284 L CB 0.760 42.791 42.059 -0.047 0.000 1.207 284 L HN -0.049 nan 8.230 nan 0.000 0.445 285 P HA 0.053 nan 4.420 nan 0.000 0.272 285 P C 0.006 177.071 177.300 -0.391 0.000 1.230 285 P CA -0.315 62.525 63.100 -0.434 0.000 0.788 285 P CB 0.735 31.946 31.700 -0.814 0.000 0.949 286 A N 1.817 124.494 122.820 -0.239 0.000 2.019 286 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 286 A C 1.711 179.249 177.584 -0.077 0.000 1.164 286 A CA 1.501 53.464 52.037 -0.123 0.000 0.644 286 A CB -1.686 17.285 19.000 -0.049 0.000 0.805 286 A HN 0.731 nan 8.150 nan 0.000 0.449 287 Y N -2.325 117.962 120.300 -0.021 0.000 2.578 287 Y HA 0.517 5.067 4.550 -0.000 0.000 0.297 287 Y C 1.328 177.222 175.900 -0.009 0.000 1.176 287 Y CA -0.208 57.882 58.100 -0.016 0.000 1.315 287 Y CB -0.679 37.769 38.460 -0.020 0.000 1.031 287 Y HN 0.172 nan 8.280 nan 0.000 0.524 288 A N 1.159 123.838 122.820 -0.235 0.000 3.105 288 A HA 0.484 4.804 4.320 -0.000 0.000 0.272 288 A C 1.976 179.543 177.584 -0.029 0.000 1.466 288 A CA 0.218 52.185 52.037 -0.117 0.000 1.101 288 A CB -1.267 17.595 19.000 -0.231 0.000 1.065 288 A HN 0.592 nan 8.150 nan 0.000 0.643 289 G N 1.509 110.319 108.800 0.017 0.000 2.448 289 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 289 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 289 G C 1.371 176.307 174.900 0.059 0.000 1.127 289 G CA 0.986 46.109 45.100 0.039 0.000 0.766 289 G HN 0.762 nan 8.290 nan 0.000 0.552 290 N N 1.022 119.759 118.700 0.062 0.000 2.223 290 N HA -0.086 4.654 4.740 -0.000 0.000 0.185 290 N C 2.044 177.598 175.510 0.074 0.000 1.016 290 N CA 1.161 54.256 53.050 0.076 0.000 0.863 290 N CB -0.470 38.057 38.487 0.066 0.000 0.983 290 N HN 0.412 nan 8.380 nan 0.000 0.429 291 L N -0.024 121.232 121.223 0.055 0.000 2.253 291 L HA 0.071 4.411 4.340 -0.000 0.000 0.205 291 L C 2.190 179.093 176.870 0.055 0.000 1.078 291 L CA 0.920 55.793 54.840 0.055 0.000 0.805 291 L CB -0.465 41.620 42.059 0.043 0.000 0.963 291 L HN 0.074 nan 8.230 nan 0.000 0.459 292 D N 0.875 121.303 120.400 0.047 0.000 2.144 292 D HA -0.229 4.410 4.640 -0.000 0.000 0.199 292 D C 2.201 178.545 176.300 0.075 0.000 0.984 292 D CA 0.924 54.959 54.000 0.059 0.000 0.834 292 D CB 0.108 40.935 40.800 0.044 0.000 0.955 292 D HN 0.266 nan 8.370 nan 0.000 0.465 293 I N -0.389 120.230 120.570 0.081 0.000 2.361 293 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 293 I C 1.940 178.117 176.117 0.101 0.000 1.133 293 I CA 0.801 62.162 61.300 0.100 0.000 1.413 293 I CB -0.011 38.054 38.000 0.108 0.000 1.073 293 I HN 0.158 nan 8.210 nan 0.000 0.424 294 M N 0.447 120.094 119.600 0.079 0.000 2.156 294 M HA -0.163 4.317 4.480 -0.000 0.000 0.264 294 M C 2.308 178.635 176.300 0.043 0.000 1.067 294 M CA 2.541 57.881 55.300 0.066 0.000 1.131 294 M CB -0.754 31.885 32.600 0.066 0.000 1.368 294 M HN 0.378 nan 8.290 nan 0.000 0.416 295 T N -2.893 111.677 114.554 0.027 0.000 2.904 295 T HA -0.016 4.334 4.350 -0.000 0.000 0.267 295 T C 1.974 176.661 174.700 -0.023 0.000 1.059 295 T CA 1.574 63.656 62.100 -0.031 0.000 1.137 295 T CB -0.774 68.066 68.868 -0.047 0.000 0.879 295 T HN 0.341 nan 8.240 nan 0.000 0.467 296 S N 1.916 117.646 115.700 0.051 0.000 2.356 296 S HA 0.115 4.585 4.470 -0.000 0.000 0.223 296 S C 2.644 177.297 174.600 0.089 0.000 1.032 296 S CA 1.035 59.301 58.200 0.109 0.000 1.005 296 S CB -0.855 62.466 63.200 0.202 0.000 0.867 296 S HN 0.767 nan 8.310 nan 0.000 0.449 297 A N 1.503 124.380 122.820 0.095 0.000 1.898 297 A HA 0.143 4.463 4.320 -0.000 0.000 0.216 297 A C 2.338 179.862 177.584 -0.099 0.000 1.181 297 A CA 1.667 53.667 52.037 -0.063 0.000 0.620 297 A CB -1.049 17.981 19.000 0.050 0.000 0.819 297 A HN 0.505 nan 8.150 nan 0.000 0.442 298 A N -0.561 122.256 122.820 -0.004 0.000 1.902 298 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 298 A C 2.122 179.780 177.584 0.123 0.000 1.181 298 A CA 1.756 53.846 52.037 0.088 0.000 0.623 298 A CB -0.571 18.501 19.000 0.119 0.000 0.818 298 A HN 0.651 nan 8.150 nan 0.000 0.443 299 L N -0.397 120.814 121.223 -0.019 0.000 2.109 299 L HA 0.053 4.393 4.340 -0.000 0.000 0.207 299 L C 2.639 179.484 176.870 -0.041 0.000 1.086 299 L CA 1.965 56.789 54.840 -0.027 0.000 0.760 299 L CB -0.821 41.171 42.059 -0.113 0.000 0.910 299 L HN 0.332 nan 8.230 nan 0.000 0.437 300 A N -1.477 121.265 122.820 -0.129 0.000 1.902 300 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 300 A C 2.245 179.728 177.584 -0.168 0.000 1.181 300 A CA 2.285 54.195 52.037 -0.212 0.000 0.623 300 A CB -1.171 17.477 19.000 -0.586 0.000 0.818 300 A HN 0.500 nan 8.150 nan 0.000 0.443 301 T N 0.300 114.764 114.554 -0.150 0.000 2.708 301 T HA -0.031 4.319 4.350 -0.000 0.000 0.266 301 T C 2.239 176.921 174.700 -0.029 0.000 1.037 301 T CA 1.702 63.752 62.100 -0.085 0.000 1.146 301 T CB -0.478 68.352 68.868 -0.064 0.000 0.865 301 T HN 0.600 nan 8.240 nan 0.000 0.435 302 A N 1.506 124.320 122.820 -0.010 0.000 1.930 302 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 302 A C 2.315 179.734 177.584 -0.275 0.000 1.175 302 A CA 1.184 53.116 52.037 -0.175 0.000 0.627 302 A CB -0.388 18.515 19.000 -0.161 0.000 0.815 302 A HN 0.360 nan 8.150 nan 0.000 0.443 303 E N -0.399 119.734 120.200 -0.111 0.000 2.051 303 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 303 E C 2.244 178.827 176.600 -0.029 0.000 0.991 303 E CA 1.529 57.923 56.400 -0.011 0.000 0.799 303 E CB -0.225 29.520 29.700 0.075 0.000 0.748 303 E HN 0.527 nan 8.360 nan 0.000 0.449 304 R N 0.875 121.346 120.500 -0.048 0.000 2.092 304 R HA -0.022 4.318 4.340 -0.000 0.000 0.231 304 R C 2.256 178.512 176.300 -0.074 0.000 1.119 304 R CA 1.309 57.363 56.100 -0.076 0.000 0.970 304 R CB -0.424 29.849 30.300 -0.045 0.000 0.864 304 R HN 0.123 nan 8.270 nan 0.000 0.440 305 M N -0.392 119.204 119.600 -0.005 0.000 2.117 305 M HA -0.050 4.430 4.480 -0.000 0.000 0.262 305 M C 2.256 178.635 176.300 0.132 0.000 1.065 305 M CA 1.918 57.281 55.300 0.106 0.000 1.114 305 M CB -0.315 32.455 32.600 0.283 0.000 1.361 305 M HN 0.311 nan 8.290 nan 0.000 0.408 306 A N -0.246 122.594 122.820 0.033 0.000 1.898 306 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 306 A C 2.048 179.552 177.584 -0.133 0.000 1.181 306 A CA 1.738 53.789 52.037 0.023 0.000 0.620 306 A CB -0.842 18.088 19.000 -0.116 0.000 0.819 306 A HN 0.575 nan 8.150 nan 0.000 0.442 307 Q N -0.383 119.183 119.800 -0.390 0.000 2.061 307 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 307 Q C 2.328 178.139 176.000 -0.315 0.000 0.984 307 Q CA 2.051 57.425 55.803 -0.716 0.000 0.846 307 Q CB -0.252 27.908 28.738 -0.963 0.000 0.902 307 Q HN 0.609 nan 8.270 nan 0.000 0.421 308 S N -0.364 115.228 115.700 -0.180 0.000 2.368 308 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 308 S C 1.929 176.493 174.600 -0.060 0.000 1.030 308 S CA 1.548 59.691 58.200 -0.095 0.000 0.999 308 S CB -0.141 63.029 63.200 -0.051 0.000 0.844 308 S HN 0.434 nan 8.310 nan 0.000 0.459 309 M N 0.558 120.142 119.600 -0.027 0.000 2.229 309 M HA 0.015 4.495 4.480 -0.000 0.000 0.264 309 M C 1.837 178.128 176.300 -0.015 0.000 1.063 309 M CA 1.194 56.490 55.300 -0.006 0.000 1.114 309 M CB -0.362 32.261 32.600 0.038 0.000 1.387 309 M HN 0.277 nan 8.290 nan 0.000 0.420 310 L N -0.326 120.879 121.223 -0.030 0.000 2.478 310 L HA -0.010 4.330 4.340 -0.000 0.000 0.223 310 L C 0.056 176.907 176.870 -0.031 0.000 1.140 310 L CA 0.153 54.981 54.840 -0.020 0.000 0.842 310 L CB -0.578 41.474 42.059 -0.011 0.000 0.953 310 L HN 0.405 nan 8.230 nan 0.000 0.452 311 N N -0.793 117.875 118.700 -0.053 0.000 2.754 311 N HA -0.164 4.576 4.740 -0.000 0.000 0.248 311 N C -0.187 175.296 175.510 -0.045 0.000 1.093 311 N CA 0.638 53.660 53.050 -0.046 0.000 0.699 311 N CB -0.750 37.722 38.487 -0.024 0.000 1.016 311 N HN 0.476 nan 8.380 nan 0.000 0.552 312 A N 0.000 122.768 122.820 -0.086 0.000 2.254 312 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 312 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 312 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 312 A HN 0.000 nan 8.150 nan 0.000 0.486