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 2gu0_1_B DATA FIRST_RESID 2 DATA SEQUENCE AELACFVSFS LTEDKVVWYP INKKAVQTML CAKVEKDQRS NYYDTILYGV DATA SEQUENCE APPPEFRNRF KTNERYGLDY ESDQYTELVN LLADTLNMVS MPTEKFQFDI DATA SEQUENCE VKTVVQVRHL ENLLCRIKDV NDILNANVKL RVKAVMIACN LVNETETTPL DATA SEQUENCE TESNDIVYQD SYFTITKLDY SNHKLLPLMA DEYKITINTK TDIPDRNQTA DATA SEQUENCE FAAYIRYNFN KFAAISHGKR HWRLVLHSQL MSHAERLDRK IKSDKXXXXX DATA SEQUENCE XXYDDGDMAF VHPGWKTCIG QLCGGTTFEV AKTSLYSIKP SKTVRTATNK DATA SEQUENCE IESDLISM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.565 177.584 -0.031 0.000 1.274 2 A CA 0.000 52.007 52.037 -0.051 0.000 0.836 2 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 3 E N 0.605 120.670 120.200 -0.226 0.000 2.338 3 E HA 0.345 4.696 4.350 0.000 0.000 0.272 3 E C 1.129 177.665 176.600 -0.107 0.000 1.029 3 E CA -0.567 55.653 56.400 -0.300 0.000 0.872 3 E CB 0.804 30.020 29.700 -0.807 0.000 1.015 3 E HN 0.729 nan 8.360 nan 0.000 0.417 4 L N 3.338 124.552 121.223 -0.014 0.000 2.211 4 L HA -0.270 4.070 4.340 0.000 0.000 0.216 4 L C 1.752 178.749 176.870 0.212 0.000 1.092 4 L CA 2.370 57.288 54.840 0.129 0.000 0.767 4 L CB -0.727 41.332 42.059 0.001 0.000 0.894 4 L HN 0.710 nan 8.230 nan 0.000 0.437 5 A N -2.011 120.844 122.820 0.059 0.000 2.070 5 A HA -0.203 4.117 4.320 0.000 0.000 0.220 5 A C 2.258 179.933 177.584 0.151 0.000 1.159 5 A CA 1.509 53.638 52.037 0.154 0.000 0.656 5 A CB -1.316 17.637 19.000 -0.079 0.000 0.800 5 A HN 0.623 nan 8.150 nan 0.000 0.453 6 C N -1.830 117.447 119.300 -0.039 0.000 2.472 6 C HA 0.120 4.580 4.460 0.000 0.000 0.278 6 C C 1.727 176.591 174.990 -0.210 0.000 1.447 6 C CA 0.463 59.408 59.018 -0.121 0.000 1.773 6 C CB -1.800 25.550 27.740 -0.650 0.000 1.793 6 C HN 0.666 nan 8.230 nan 0.000 0.544 7 F N -0.261 119.825 119.950 0.227 0.000 2.711 7 F HA 0.286 4.814 4.527 0.000 0.000 0.296 7 F C 0.718 176.615 175.800 0.162 0.000 1.096 7 F CA 0.076 58.156 58.000 0.134 0.000 1.280 7 F CB -0.042 38.943 39.000 -0.026 0.000 1.060 7 F HN 0.013 nan 8.300 nan 0.000 0.608 8 V N -1.849 118.319 119.914 0.424 0.000 3.049 8 V HA 0.854 4.974 4.120 0.000 0.000 0.309 8 V C -0.472 175.947 176.094 0.541 0.000 1.148 8 V CA -0.937 61.616 62.300 0.422 0.000 0.990 8 V CB 1.433 33.469 31.823 0.355 0.000 1.039 8 V HN 0.071 nan 8.190 nan 0.000 0.430 9 S N 2.184 118.113 115.700 0.382 0.000 2.715 9 S HA 0.997 5.467 4.470 0.000 0.000 0.307 9 S C -0.741 173.928 174.600 0.115 0.000 1.119 9 S CA -0.532 57.637 58.200 -0.052 0.000 0.937 9 S CB 2.025 65.043 63.200 -0.304 0.000 1.150 9 S HN 2.029 nan 8.310 nan 0.000 0.521 10 F N -1.605 118.186 119.950 -0.266 0.000 2.692 10 F HA 0.890 5.417 4.527 0.000 0.000 0.320 10 F C -0.633 174.993 175.800 -0.290 0.000 1.123 10 F CA -0.968 56.793 58.000 -0.398 0.000 0.961 10 F CB 1.393 39.805 39.000 -0.980 0.000 1.383 10 F HN 0.713 nan 8.300 nan 0.000 0.483 11 S N 0.605 116.254 115.700 -0.085 0.000 2.547 11 S HA 0.634 5.104 4.470 0.000 0.000 0.281 11 S C -0.699 173.838 174.600 -0.105 0.000 1.118 11 S CA -0.727 57.438 58.200 -0.059 0.000 0.947 11 S CB 1.311 64.574 63.200 0.106 0.000 1.053 11 S HN 0.809 nan 8.310 nan 0.000 0.482 12 L N 3.891 125.064 121.223 -0.083 0.000 2.910 12 L HA 0.194 4.534 4.340 0.000 0.000 0.252 12 L C 2.188 179.017 176.870 -0.067 0.000 1.195 12 L CA 0.107 54.873 54.840 -0.123 0.000 1.003 12 L CB -0.240 41.759 42.059 -0.101 0.000 1.328 12 L HN 0.869 nan 8.230 nan 0.000 0.540 13 T N -3.142 111.382 114.554 -0.050 0.000 2.708 13 T HA -0.143 4.208 4.350 0.000 0.000 0.266 13 T C 1.060 175.743 174.700 -0.028 0.000 1.037 13 T CA 0.795 62.877 62.100 -0.030 0.000 1.146 13 T CB 0.223 69.079 68.868 -0.021 0.000 0.865 13 T HN 0.195 nan 8.240 nan 0.000 0.435 14 E N 1.071 121.250 120.200 -0.035 0.000 3.218 14 E HA 0.200 4.551 4.350 0.000 0.000 0.265 14 E C 0.830 177.410 176.600 -0.033 0.000 1.393 14 E CA -0.459 55.923 56.400 -0.029 0.000 1.160 14 E CB 0.201 29.884 29.700 -0.028 0.000 1.272 14 E HN 0.060 nan 8.360 nan 0.000 0.720 15 D N -0.678 119.708 120.400 -0.024 0.000 2.333 15 D HA 0.052 4.692 4.640 0.000 0.000 0.208 15 D C -0.265 176.022 176.300 -0.021 0.000 0.984 15 D CA 0.703 54.693 54.000 -0.017 0.000 0.873 15 D CB 0.257 41.053 40.800 -0.006 0.000 0.935 15 D HN -0.046 nan 8.370 nan 0.000 0.521 16 K N -0.019 120.361 120.400 -0.034 0.000 2.345 16 K HA 0.347 4.667 4.320 0.000 0.000 0.255 16 K C -0.966 175.575 176.600 -0.097 0.000 0.934 16 K CA -0.766 55.499 56.287 -0.036 0.000 0.801 16 K CB 2.548 35.041 32.500 -0.011 0.000 1.137 16 K HN -0.322 nan 8.250 nan 0.000 0.424 17 V N 3.888 123.719 119.914 -0.138 0.000 2.509 17 V HA 0.029 4.149 4.120 0.000 0.000 0.297 17 V C -0.095 175.769 176.094 -0.384 0.000 1.014 17 V CA -0.134 61.955 62.300 -0.352 0.000 1.127 17 V CB 0.463 32.005 31.823 -0.469 0.000 0.925 17 V HN 0.379 nan 8.190 nan 0.000 0.480 18 V N 5.972 125.616 119.914 -0.450 0.000 2.398 18 V HA 0.405 4.525 4.120 0.000 0.000 0.286 18 V C -0.343 175.337 176.094 -0.690 0.000 1.026 18 V CA -0.684 61.354 62.300 -0.437 0.000 0.868 18 V CB 1.362 32.974 31.823 -0.351 0.000 0.982 18 V HN 0.886 nan 8.190 nan 0.000 0.443 19 W N 3.974 125.023 121.300 -0.418 0.000 2.516 19 W HA 0.719 5.379 4.660 0.000 0.000 0.343 19 W C -0.708 175.472 176.519 -0.565 0.000 1.094 19 W CA -0.486 56.659 57.345 -0.333 0.000 1.250 19 W CB 0.910 30.310 29.460 -0.100 0.000 1.308 19 W HN 0.434 nan 8.180 nan 0.000 0.588 20 Y N 1.463 121.919 120.300 0.259 0.000 2.512 20 Y HA 0.429 4.979 4.550 0.000 0.000 0.348 20 Y C -1.983 174.014 175.900 0.162 0.000 0.990 20 Y CA -2.939 55.250 58.100 0.148 0.000 1.033 20 Y CB 1.516 40.011 38.460 0.058 0.000 1.259 20 Y HN 0.069 nan 8.280 nan 0.000 0.461 21 P HA 0.270 nan 4.420 nan 0.000 0.274 21 P C -0.710 176.722 177.300 0.220 0.000 1.237 21 P CA 0.060 63.285 63.100 0.208 0.000 0.793 21 P CB 1.600 33.389 31.700 0.148 0.000 0.977 22 I N 1.740 122.443 120.570 0.222 0.000 2.418 22 I HA 0.223 4.393 4.170 0.000 0.000 0.287 22 I C 0.419 176.723 176.117 0.312 0.000 1.008 22 I CA -0.829 60.622 61.300 0.251 0.000 1.104 22 I CB 1.532 39.713 38.000 0.301 0.000 1.264 22 I HN 0.384 nan 8.210 nan 0.000 0.438 23 N N 5.274 124.108 118.700 0.224 0.000 2.489 23 N HA 0.238 4.979 4.740 0.000 0.000 0.284 23 N C 0.687 176.263 175.510 0.110 0.000 1.158 23 N CA -0.953 52.225 53.050 0.214 0.000 0.965 23 N CB 0.796 39.340 38.487 0.094 0.000 1.195 23 N HN 0.561 nan 8.380 nan 0.000 0.506 24 K N -0.269 120.192 120.400 0.102 0.000 2.286 24 K HA -0.150 4.170 4.320 0.000 0.000 0.203 24 K C 0.880 177.449 176.600 -0.052 0.000 1.045 24 K CA 0.901 57.214 56.287 0.042 0.000 0.935 24 K CB -0.039 32.515 32.500 0.089 0.000 0.737 24 K HN 0.294 nan 8.250 nan 0.000 0.460 25 K N 0.976 121.250 120.400 -0.210 0.000 2.044 25 K HA 0.081 4.401 4.320 0.000 0.000 0.204 25 K C 2.365 178.840 176.600 -0.207 0.000 1.049 25 K CA 1.304 57.340 56.287 -0.418 0.000 0.945 25 K CB -0.484 31.250 32.500 -1.277 0.000 0.724 25 K HN 0.279 nan 8.250 nan 0.000 0.440 26 A N 1.163 123.926 122.820 -0.096 0.000 1.908 26 A HA -0.135 4.185 4.320 0.000 0.000 0.218 26 A C 2.453 179.992 177.584 -0.075 0.000 1.181 26 A CA 1.796 53.876 52.037 0.071 0.000 0.627 26 A CB -0.749 18.314 19.000 0.105 0.000 0.818 26 A HN 0.058 nan 8.150 nan 0.000 0.445 27 V N 0.075 119.812 119.914 -0.296 0.000 2.343 27 V HA -0.323 3.797 4.120 0.000 0.000 0.247 27 V C 2.716 178.447 176.094 -0.606 0.000 1.051 27 V CA 2.339 64.240 62.300 -0.665 0.000 1.036 27 V CB -0.861 30.171 31.823 -1.319 0.000 0.654 27 V HN 0.802 nan 8.190 nan 0.000 0.451 28 Q N -0.088 119.467 119.800 -0.409 0.000 2.020 28 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 28 Q C 2.302 178.254 176.000 -0.080 0.000 0.982 28 Q CA 2.528 58.228 55.803 -0.172 0.000 0.838 28 Q CB -0.332 28.414 28.738 0.013 0.000 0.899 28 Q HN 0.595 nan 8.270 nan 0.000 0.423 29 T N 1.704 116.269 114.554 0.019 0.000 2.699 29 T HA -0.219 4.132 4.350 0.000 0.000 0.268 29 T C 1.677 176.388 174.700 0.018 0.000 1.036 29 T CA 1.567 63.723 62.100 0.092 0.000 1.147 29 T CB -0.288 68.717 68.868 0.228 0.000 0.862 29 T HN 0.369 nan 8.240 nan 0.000 0.446 30 M N 0.827 120.414 119.600 -0.022 0.000 2.065 30 M HA -0.077 4.403 4.480 0.000 0.000 0.259 30 M C 2.114 178.257 176.300 -0.261 0.000 1.069 30 M CA 1.773 56.963 55.300 -0.183 0.000 1.110 30 M CB -0.726 31.806 32.600 -0.113 0.000 1.328 30 M HN 0.269 nan 8.290 nan 0.000 0.405 31 L N 0.367 121.457 121.223 -0.221 0.000 2.263 31 L HA -0.260 4.080 4.340 0.000 0.000 0.216 31 L C 2.821 179.618 176.870 -0.121 0.000 1.111 31 L CA 1.311 56.048 54.840 -0.171 0.000 0.773 31 L CB -0.844 41.117 42.059 -0.164 0.000 0.906 31 L HN 0.664 nan 8.230 nan 0.000 0.439 32 C N -1.881 117.355 119.300 -0.107 0.000 2.609 32 C HA 0.505 4.965 4.460 0.000 0.000 0.305 32 C C 1.729 176.666 174.990 -0.089 0.000 1.319 32 C CA -0.471 58.506 59.018 -0.069 0.000 1.793 32 C CB -0.853 26.871 27.740 -0.026 0.000 2.260 32 C HN 0.293 nan 8.230 nan 0.000 0.535 33 A N 1.626 124.365 122.820 -0.135 0.000 2.536 33 A HA 0.273 4.594 4.320 0.000 0.000 0.234 33 A C 0.194 177.672 177.584 -0.176 0.000 1.076 33 A CA 0.329 52.273 52.037 -0.154 0.000 0.769 33 A CB -0.048 18.772 19.000 -0.301 0.000 1.020 33 A HN 0.747 nan 8.150 nan 0.000 0.508 34 K N 1.466 121.805 120.400 -0.101 0.000 2.292 34 K HA 0.515 4.835 4.320 0.000 0.000 0.270 34 K C -1.362 175.197 176.600 -0.068 0.000 1.062 34 K CA -0.330 55.911 56.287 -0.076 0.000 0.916 34 K CB 0.611 33.093 32.500 -0.031 0.000 1.166 34 K HN 0.417 nan 8.250 nan 0.000 0.458 35 V N 3.640 123.493 119.914 -0.101 0.000 2.555 35 V HA 0.257 4.377 4.120 0.000 0.000 0.302 35 V C -0.089 175.985 176.094 -0.032 0.000 1.038 35 V CA -1.096 61.169 62.300 -0.058 0.000 0.887 35 V CB 1.585 33.337 31.823 -0.118 0.000 0.991 35 V HN 0.743 nan 8.190 nan 0.000 0.434 36 E N 2.249 122.448 120.200 -0.003 0.000 2.413 36 E HA 0.036 4.386 4.350 0.000 0.000 0.263 36 E C 0.679 177.269 176.600 -0.017 0.000 1.015 36 E CA -0.165 56.231 56.400 -0.007 0.000 0.916 36 E CB 1.063 30.766 29.700 0.004 0.000 0.947 36 E HN 0.570 nan 8.360 nan 0.000 0.440 37 K N 2.402 122.789 120.400 -0.023 0.000 2.020 37 K HA -0.202 4.118 4.320 0.000 0.000 0.212 37 K C 0.943 177.526 176.600 -0.028 0.000 1.050 37 K CA 2.095 58.364 56.287 -0.030 0.000 0.929 37 K CB -0.354 32.129 32.500 -0.028 0.000 0.714 37 K HN 0.519 nan 8.250 nan 0.000 0.443 38 D N -0.236 120.152 120.400 -0.020 0.000 2.389 38 D HA -0.120 4.520 4.640 0.000 0.000 0.250 38 D C 0.417 176.708 176.300 -0.015 0.000 1.136 38 D CA 0.561 54.549 54.000 -0.019 0.000 0.945 38 D CB 0.054 40.846 40.800 -0.014 0.000 0.890 38 D HN 0.236 nan 8.370 nan 0.000 0.525 39 Q N -0.502 119.292 119.800 -0.010 0.000 2.127 39 Q HA 0.213 4.553 4.340 0.000 0.000 0.222 39 Q C 1.146 177.152 176.000 0.010 0.000 0.794 39 Q CA -0.130 55.679 55.803 0.010 0.000 1.010 39 Q CB 0.595 29.355 28.738 0.035 0.000 1.170 39 Q HN 0.389 nan 8.270 nan 0.000 0.479 40 R N -0.409 120.073 120.500 -0.030 0.000 2.313 40 R HA 0.167 4.507 4.340 0.000 0.000 0.199 40 R C 1.486 177.728 176.300 -0.098 0.000 0.958 40 R CA 0.387 56.449 56.100 -0.064 0.000 1.047 40 R CB 0.344 30.586 30.300 -0.097 0.000 0.955 40 R HN -0.054 nan 8.270 nan 0.000 0.481 41 S N 0.403 116.065 115.700 -0.064 0.000 2.503 41 S HA 0.052 4.522 4.470 0.000 0.000 0.217 41 S C 0.300 174.932 174.600 0.052 0.000 0.999 41 S CA 0.094 58.262 58.200 -0.054 0.000 0.914 41 S CB 0.074 63.244 63.200 -0.050 0.000 0.782 41 S HN 0.403 nan 8.310 nan 0.000 0.520 42 N N 0.415 119.156 118.700 0.067 0.000 2.524 42 N HA 0.262 5.002 4.740 0.000 0.000 0.283 42 N C -1.140 174.507 175.510 0.228 0.000 1.142 42 N CA -0.507 52.647 53.050 0.173 0.000 0.984 42 N CB 0.451 39.012 38.487 0.124 0.000 1.155 42 N HN 0.141 nan 8.380 nan 0.000 0.467 43 Y N 1.251 121.693 120.300 0.236 0.000 2.610 43 Y HA -0.076 4.474 4.550 0.000 0.000 0.332 43 Y C 0.083 176.080 175.900 0.161 0.000 1.201 43 Y CA 0.392 58.615 58.100 0.205 0.000 1.465 43 Y CB 0.079 38.621 38.460 0.136 0.000 1.283 43 Y HN 0.470 nan 8.280 nan 0.000 0.563 44 Y N 3.407 123.813 120.300 0.178 0.000 2.316 44 Y HA 0.196 4.746 4.550 0.000 0.000 0.331 44 Y C -0.350 175.596 175.900 0.076 0.000 1.083 44 Y CA -1.327 56.827 58.100 0.089 0.000 1.206 44 Y CB 0.698 39.183 38.460 0.042 0.000 1.195 44 Y HN 0.569 nan 8.280 nan 0.000 0.497 45 D N 3.374 123.366 120.400 -0.680 0.000 2.359 45 D HA 0.177 4.817 4.640 0.000 0.000 0.230 45 D C 0.325 176.206 176.300 -0.698 0.000 1.118 45 D CA -0.007 53.686 54.000 -0.511 0.000 0.844 45 D CB 1.346 41.942 40.800 -0.341 0.000 1.059 45 D HN 0.712 nan 8.370 nan 0.000 0.493 46 T N 3.896 118.264 114.554 -0.310 0.000 3.088 46 T HA 0.054 4.404 4.350 0.000 0.000 0.259 46 T C 1.707 176.316 174.700 -0.150 0.000 1.122 46 T CA 0.230 62.256 62.100 -0.123 0.000 1.095 46 T CB -0.232 68.692 68.868 0.092 0.000 0.930 46 T HN 0.658 nan 8.240 nan 0.000 0.508 47 I N -0.987 119.477 120.570 -0.178 0.000 4.270 47 I HA -0.380 3.790 4.170 0.000 0.000 0.084 47 I C 1.391 177.400 176.117 -0.179 0.000 0.554 47 I CA 1.504 62.706 61.300 -0.163 0.000 1.128 47 I CB -1.112 36.798 38.000 -0.149 0.000 1.004 47 I HN 0.244 nan 8.210 nan 0.000 0.177 48 L N -1.322 119.739 121.223 -0.270 0.000 2.463 48 L HA 0.064 4.404 4.340 0.000 0.000 0.219 48 L C 1.388 177.986 176.870 -0.453 0.000 1.088 48 L CA 0.995 55.568 54.840 -0.445 0.000 0.849 48 L CB -0.032 41.583 42.059 -0.739 0.000 1.012 48 L HN 0.330 nan 8.230 nan 0.000 0.468 49 Y N -0.274 120.012 120.300 -0.023 0.000 2.707 49 Y HA 0.434 4.985 4.550 0.000 0.000 0.249 49 Y C 1.295 177.183 175.900 -0.020 0.000 1.166 49 Y CA -0.203 57.891 58.100 -0.010 0.000 1.184 49 Y CB 0.857 39.322 38.460 0.008 0.000 1.240 49 Y HN 0.166 nan 8.280 nan 0.000 0.547 50 G N 0.710 109.541 108.800 0.052 0.000 2.642 50 G HA2 -0.238 3.722 3.960 0.000 0.000 0.231 50 G HA3 -0.238 3.722 3.960 0.000 0.000 0.231 50 G C -0.661 174.237 174.900 -0.002 0.000 1.338 50 G CA -0.695 44.400 45.100 -0.009 0.000 0.883 50 G HN 0.024 nan 8.290 nan 0.000 0.570 51 V N 0.799 120.703 119.914 -0.017 0.000 2.775 51 V HA 0.594 4.714 4.120 0.000 0.000 0.299 51 V C 1.178 177.364 176.094 0.153 0.000 1.062 51 V CA 0.684 63.005 62.300 0.035 0.000 1.063 51 V CB 0.701 32.507 31.823 -0.029 0.000 0.994 51 V HN 2.067 nan 8.190 nan 0.000 0.483 52 A N 5.706 128.666 122.820 0.234 0.000 2.435 52 A HA 0.943 5.264 4.320 0.000 0.000 0.296 52 A C -2.913 174.875 177.584 0.340 0.000 1.147 52 A CA -2.143 50.039 52.037 0.242 0.000 0.775 52 A CB 1.594 20.696 19.000 0.170 0.000 1.340 52 A HN 0.646 nan 8.150 nan 0.000 0.427 53 P HA 0.203 nan 4.420 nan 0.000 0.268 53 P C -2.561 174.815 177.300 0.127 0.000 1.208 53 P CA -0.703 62.514 63.100 0.196 0.000 0.777 53 P CB -0.124 31.764 31.700 0.314 0.000 0.875 54 P HA 0.122 nan 4.420 nan 0.000 0.275 54 P C -2.114 175.168 177.300 -0.030 0.000 1.227 54 P CA -1.651 61.455 63.100 0.009 0.000 0.781 54 P CB -0.006 31.662 31.700 -0.053 0.000 0.906 55 P HA -0.222 nan 4.420 nan 0.000 0.218 55 P C 1.478 178.682 177.300 -0.161 0.000 1.147 55 P CA 1.524 64.561 63.100 -0.105 0.000 0.827 55 P CB -0.131 31.491 31.700 -0.131 0.000 0.778 56 E N -1.086 118.921 120.200 -0.321 0.000 2.219 56 E HA -0.192 4.159 4.350 0.000 0.000 0.198 56 E C 0.595 176.853 176.600 -0.571 0.000 0.998 56 E CA 0.948 57.030 56.400 -0.530 0.000 0.818 56 E CB -0.374 28.816 29.700 -0.851 0.000 0.741 56 E HN 0.322 nan 8.360 nan 0.000 0.477 57 F N 0.001 119.957 119.950 0.009 0.000 2.647 57 F HA 0.245 4.772 4.527 0.000 0.000 0.300 57 F C 1.924 177.747 175.800 0.038 0.000 1.106 57 F CA -0.548 57.451 58.000 -0.003 0.000 1.313 57 F CB 0.251 39.238 39.000 -0.023 0.000 1.007 57 F HN -0.069 nan 8.300 nan 0.000 0.536 58 R N 1.023 121.620 120.500 0.161 0.000 2.139 58 R HA -0.192 4.149 4.340 0.000 0.000 0.243 58 R C 0.996 177.392 176.300 0.161 0.000 1.145 58 R CA 1.910 58.128 56.100 0.197 0.000 0.976 58 R CB -0.700 29.634 30.300 0.058 0.000 0.866 58 R HN 0.258 nan 8.270 nan 0.000 0.449 59 N N 0.789 119.537 118.700 0.080 0.000 2.513 59 N HA -0.111 4.629 4.740 0.000 0.000 0.187 59 N C 0.966 176.464 175.510 -0.021 0.000 1.056 59 N CA 0.842 53.915 53.050 0.039 0.000 0.907 59 N CB -0.107 38.399 38.487 0.032 0.000 0.954 59 N HN 0.371 nan 8.380 nan 0.000 0.445 60 R N -0.085 120.347 120.500 -0.114 0.000 2.280 60 R HA 0.171 4.512 4.340 0.000 0.000 0.195 60 R C 0.167 176.181 176.300 -0.476 0.000 0.935 60 R CA -0.012 55.888 56.100 -0.334 0.000 1.033 60 R CB -0.218 29.780 30.300 -0.504 0.000 0.964 60 R HN 0.144 nan 8.270 nan 0.000 0.489 61 F N 1.495 121.421 119.950 -0.039 0.000 2.399 61 F HA 0.333 4.860 4.527 0.000 0.000 0.334 61 F C 1.043 176.867 175.800 0.040 0.000 1.097 61 F CA -0.853 57.143 58.000 -0.007 0.000 1.076 61 F CB 1.198 40.147 39.000 -0.084 0.000 1.162 61 F HN -0.348 nan 8.300 nan 0.000 0.495 62 K N 1.381 121.943 120.400 0.270 0.000 2.270 62 K HA 0.319 4.639 4.320 0.000 0.000 0.276 62 K C 0.111 176.828 176.600 0.195 0.000 1.023 62 K CA -0.142 56.239 56.287 0.158 0.000 0.955 62 K CB 0.790 33.341 32.500 0.085 0.000 0.975 62 K HN 0.881 nan 8.250 nan 0.000 0.471 63 T N -0.569 114.063 114.554 0.131 0.000 2.678 63 T HA 0.248 4.598 4.350 0.000 0.000 0.260 63 T C 0.747 175.489 174.700 0.071 0.000 0.932 63 T CA -0.787 61.377 62.100 0.108 0.000 1.043 63 T CB 0.643 69.564 68.868 0.090 0.000 1.413 63 T HN 0.558 nan 8.240 nan 0.000 0.568 64 N N 0.327 119.060 118.700 0.054 0.000 2.461 64 N HA 0.106 4.846 4.740 0.000 0.000 0.188 64 N C 0.647 176.183 175.510 0.044 0.000 1.134 64 N CA 0.506 53.580 53.050 0.040 0.000 0.878 64 N CB 0.459 38.964 38.487 0.029 0.000 0.972 64 N HN 0.659 nan 8.380 nan 0.000 0.456 65 E N -0.564 119.669 120.200 0.054 0.000 2.603 65 E HA 0.194 4.544 4.350 0.000 0.000 0.218 65 E C -0.008 176.635 176.600 0.071 0.000 0.878 65 E CA -0.091 56.341 56.400 0.053 0.000 1.348 65 E CB 1.029 30.753 29.700 0.041 0.000 1.318 65 E HN 0.084 nan 8.360 nan 0.000 0.673 66 R N 0.447 121.000 120.500 0.088 0.000 2.787 66 R HA 0.385 4.725 4.340 0.000 0.000 0.271 66 R C -1.155 175.243 176.300 0.165 0.000 0.993 66 R CA -0.910 55.256 56.100 0.111 0.000 0.993 66 R CB 1.395 31.748 30.300 0.089 0.000 1.155 66 R HN -0.062 nan 8.270 nan 0.000 0.486 67 Y N 0.433 120.753 120.300 0.033 0.000 2.326 67 Y HA 0.551 5.101 4.550 0.000 0.000 0.337 67 Y C -0.052 175.868 175.900 0.034 0.000 1.023 67 Y CA 0.052 58.171 58.100 0.032 0.000 1.143 67 Y CB 1.144 39.615 38.460 0.020 0.000 1.183 67 Y HN 0.802 nan 8.280 nan 0.000 0.485 68 G N 4.213 112.734 108.800 -0.465 0.000 2.494 68 G HA2 0.240 4.201 3.960 0.000 0.000 0.308 68 G HA3 0.240 4.201 3.960 0.000 0.000 0.308 68 G C -1.812 172.905 174.900 -0.306 0.000 1.263 68 G CA -1.219 43.618 45.100 -0.439 0.000 0.840 68 G HN 0.657 nan 8.290 nan 0.000 0.479 69 L N 1.697 122.819 121.223 -0.167 0.000 2.615 69 L HA 0.111 4.451 4.340 0.000 0.000 0.271 69 L C 0.212 177.169 176.870 0.145 0.000 1.183 69 L CA -0.181 54.669 54.840 0.017 0.000 0.933 69 L CB 0.429 42.508 42.059 0.034 0.000 1.199 69 L HN 0.482 nan 8.230 nan 0.000 0.487 70 D N 3.814 124.272 120.400 0.096 0.000 2.597 70 D HA -0.103 4.537 4.640 0.000 0.000 0.228 70 D C 1.153 177.456 176.300 0.005 0.000 1.120 70 D CA -0.207 53.804 54.000 0.019 0.000 1.083 70 D CB 0.181 41.000 40.800 0.031 0.000 1.116 70 D HN 0.470 nan 8.370 nan 0.000 0.487 71 Y N 0.607 120.869 120.300 -0.063 0.000 2.365 71 Y HA -0.105 4.445 4.550 0.000 0.000 0.287 71 Y C 1.357 177.038 175.900 -0.366 0.000 1.162 71 Y CA 0.995 58.797 58.100 -0.498 0.000 1.260 71 Y CB -0.437 37.602 38.460 -0.701 0.000 0.976 71 Y HN 0.192 nan 8.280 nan 0.000 0.548 72 E N 0.674 120.499 120.200 -0.625 0.000 2.427 72 E HA -0.029 4.322 4.350 0.000 0.000 0.196 72 E C 0.715 177.243 176.600 -0.120 0.000 1.028 72 E CA 0.439 56.599 56.400 -0.399 0.000 0.864 72 E CB 0.048 29.441 29.700 -0.512 0.000 0.813 72 E HN 0.350 nan 8.360 nan 0.000 0.514 73 S N 1.009 116.690 115.700 -0.032 0.000 2.564 73 S HA -0.037 4.433 4.470 0.000 0.000 0.278 73 S C 0.836 175.508 174.600 0.119 0.000 1.333 73 S CA -0.584 57.648 58.200 0.054 0.000 1.048 73 S CB 0.810 64.064 63.200 0.089 0.000 0.900 73 S HN 0.021 nan 8.310 nan 0.000 0.505 74 D N 2.689 123.137 120.400 0.081 0.000 2.265 74 D HA -0.111 4.529 4.640 0.000 0.000 0.208 74 D C 1.658 178.019 176.300 0.102 0.000 0.977 74 D CA 1.113 55.165 54.000 0.085 0.000 0.871 74 D CB 0.080 40.910 40.800 0.051 0.000 0.925 74 D HN 0.631 nan 8.370 nan 0.000 0.485 75 Q N -0.454 119.411 119.800 0.107 0.000 2.119 75 Q HA -0.164 4.176 4.340 0.000 0.000 0.201 75 Q C 1.887 177.973 176.000 0.144 0.000 0.972 75 Q CA 0.993 56.853 55.803 0.095 0.000 0.847 75 Q CB -0.480 28.306 28.738 0.080 0.000 0.903 75 Q HN 0.431 nan 8.270 nan 0.000 0.433 76 Y N 0.064 120.433 120.300 0.115 0.000 2.165 76 Y HA -0.258 4.292 4.550 0.000 0.000 0.286 76 Y C 2.004 178.004 175.900 0.168 0.000 1.155 76 Y CA 2.136 60.349 58.100 0.188 0.000 1.164 76 Y CB -0.335 38.255 38.460 0.217 0.000 0.978 76 Y HN 0.107 nan 8.280 nan 0.000 0.513 77 T N 0.388 115.061 114.554 0.198 0.000 2.821 77 T HA -0.143 4.207 4.350 0.000 0.000 0.267 77 T C 1.610 176.324 174.700 0.024 0.000 1.046 77 T CA 1.445 63.611 62.100 0.110 0.000 1.139 77 T CB -0.127 68.820 68.868 0.131 0.000 0.871 77 T HN 0.347 nan 8.240 nan 0.000 0.454 78 E N 1.017 121.231 120.200 0.023 0.000 2.028 78 E HA -0.034 4.316 4.350 0.000 0.000 0.191 78 E C 2.237 178.809 176.600 -0.046 0.000 0.988 78 E CA 0.656 57.053 56.400 -0.006 0.000 0.799 78 E CB -0.657 29.042 29.700 -0.003 0.000 0.755 78 E HN 0.284 nan 8.360 nan 0.000 0.447 79 L N 0.860 122.041 121.223 -0.070 0.000 2.079 79 L HA -0.124 4.216 4.340 0.000 0.000 0.210 79 L C 2.317 179.093 176.870 -0.156 0.000 1.081 79 L CA 1.274 56.033 54.840 -0.133 0.000 0.752 79 L CB -0.589 41.379 42.059 -0.153 0.000 0.896 79 L HN -0.084 nan 8.230 nan 0.000 0.433 80 V N 0.071 119.893 119.914 -0.154 0.000 2.427 80 V HA -0.250 3.870 4.120 0.000 0.000 0.248 80 V C 2.378 178.454 176.094 -0.030 0.000 1.051 80 V CA 1.872 64.113 62.300 -0.099 0.000 1.048 80 V CB -0.626 31.090 31.823 -0.179 0.000 0.666 80 V HN 0.565 nan 8.190 nan 0.000 0.456 81 N N -0.278 118.405 118.700 -0.028 0.000 2.207 81 N HA -0.074 4.666 4.740 0.000 0.000 0.182 81 N C 1.757 177.250 175.510 -0.029 0.000 1.020 81 N CA 1.200 54.248 53.050 -0.003 0.000 0.858 81 N CB -0.197 38.296 38.487 0.010 0.000 0.991 81 N HN 0.374 nan 8.380 nan 0.000 0.427 82 L N 1.973 123.164 121.223 -0.054 0.000 2.043 82 L HA -0.114 4.226 4.340 0.000 0.000 0.212 82 L C 2.005 178.816 176.870 -0.098 0.000 1.075 82 L CA 1.429 56.227 54.840 -0.071 0.000 0.752 82 L CB -0.736 41.272 42.059 -0.085 0.000 0.891 82 L HN 0.100 nan 8.230 nan 0.000 0.432 83 L N -0.759 120.389 121.223 -0.125 0.000 1.988 83 L HA -0.156 4.184 4.340 0.000 0.000 0.207 83 L C 2.749 179.528 176.870 -0.152 0.000 1.071 83 L CA 1.264 56.002 54.840 -0.169 0.000 0.744 83 L CB -1.179 40.765 42.059 -0.191 0.000 0.893 83 L HN 0.389 nan 8.230 nan 0.000 0.433 84 A N 0.288 123.071 122.820 -0.062 0.000 1.873 84 A HA -0.292 4.028 4.320 0.000 0.000 0.218 84 A C 1.894 179.467 177.584 -0.018 0.000 1.193 84 A CA 2.344 54.383 52.037 0.002 0.000 0.629 84 A CB -0.793 18.253 19.000 0.077 0.000 0.826 84 A HN 0.398 nan 8.150 nan 0.000 0.447 85 D N -0.608 119.780 120.400 -0.021 0.000 2.120 85 D HA -0.132 4.508 4.640 0.000 0.000 0.191 85 D C 2.101 178.377 176.300 -0.041 0.000 0.994 85 D CA 2.127 56.116 54.000 -0.018 0.000 0.838 85 D CB -1.113 39.675 40.800 -0.020 0.000 0.976 85 D HN 0.409 nan 8.370 nan 0.000 0.447 86 T N 1.178 115.687 114.554 -0.075 0.000 2.649 86 T HA -0.181 4.169 4.350 0.000 0.000 0.268 86 T C 2.154 176.782 174.700 -0.120 0.000 1.036 86 T CA 0.979 63.021 62.100 -0.096 0.000 1.157 86 T CB -0.461 68.332 68.868 -0.125 0.000 0.861 86 T HN 0.130 nan 8.240 nan 0.000 0.445 87 L N 0.732 121.828 121.223 -0.212 0.000 2.093 87 L HA -0.075 4.265 4.340 0.000 0.000 0.208 87 L C 2.648 179.530 176.870 0.019 0.000 1.085 87 L CA 0.923 55.575 54.840 -0.313 0.000 0.755 87 L CB -0.559 40.867 42.059 -1.054 0.000 0.904 87 L HN 0.243 nan 8.230 nan 0.000 0.435 88 N N 0.070 118.842 118.700 0.121 0.000 2.142 88 N HA -0.208 4.532 4.740 0.000 0.000 0.186 88 N C 1.880 177.441 175.510 0.085 0.000 1.023 88 N CA 1.394 54.553 53.050 0.183 0.000 0.852 88 N CB -0.181 38.362 38.487 0.094 0.000 0.998 88 N HN 0.307 nan 8.380 nan 0.000 0.424 89 M N 0.701 120.321 119.600 0.033 0.000 2.108 89 M HA -0.113 4.367 4.480 0.000 0.000 0.261 89 M C 1.718 178.030 176.300 0.019 0.000 1.066 89 M CA 1.176 56.486 55.300 0.016 0.000 1.107 89 M CB 0.003 32.600 32.600 -0.005 0.000 1.356 89 M HN -0.155 nan 8.290 nan 0.000 0.406 90 V N 0.405 120.327 119.914 0.013 0.000 2.828 90 V HA -0.202 3.918 4.120 0.000 0.000 0.260 90 V C 1.145 177.269 176.094 0.050 0.000 1.101 90 V CA 1.310 63.620 62.300 0.016 0.000 1.123 90 V CB -0.969 30.850 31.823 -0.006 0.000 0.704 90 V HN 0.799 nan 8.190 nan 0.000 0.493 91 S N 1.398 117.146 115.700 0.079 0.000 3.272 91 S HA -0.216 4.255 4.470 0.000 0.000 0.355 91 S C 0.023 174.674 174.600 0.085 0.000 0.875 91 S CA 0.560 58.810 58.200 0.082 0.000 1.357 91 S CB -0.819 62.408 63.200 0.045 0.000 1.069 91 S HN 0.592 nan 8.310 nan 0.000 0.561 92 M N 4.116 123.796 119.600 0.134 0.000 2.233 92 M HA 0.540 5.021 4.480 0.000 0.000 0.355 92 M C -2.314 174.038 176.300 0.087 0.000 1.191 92 M CA -2.290 53.083 55.300 0.122 0.000 1.101 92 M CB 0.945 33.660 32.600 0.192 0.000 1.592 92 M HN 0.187 nan 8.290 nan 0.000 0.461 93 P HA 0.096 nan 4.420 nan 0.000 0.271 93 P C 0.181 177.517 177.300 0.061 0.000 1.220 93 P CA 0.046 63.174 63.100 0.047 0.000 0.768 93 P CB 0.725 32.450 31.700 0.040 0.000 0.848 94 T N 1.932 116.503 114.554 0.028 0.000 2.720 94 T HA -0.196 4.154 4.350 0.000 0.000 0.268 94 T C 1.584 176.337 174.700 0.087 0.000 1.037 94 T CA 1.829 63.948 62.100 0.031 0.000 1.144 94 T CB -0.520 68.333 68.868 -0.024 0.000 0.864 94 T HN 0.486 nan 8.240 nan 0.000 0.444 95 E N 1.435 121.670 120.200 0.058 0.000 2.233 95 E HA -0.173 4.177 4.350 0.000 0.000 0.199 95 E C 1.662 178.303 176.600 0.069 0.000 1.004 95 E CA 1.450 57.885 56.400 0.058 0.000 0.819 95 E CB -0.141 29.582 29.700 0.038 0.000 0.738 95 E HN 0.451 nan 8.360 nan 0.000 0.478 96 K N -0.963 119.483 120.400 0.077 0.000 2.358 96 K HA 0.091 4.411 4.320 0.000 0.000 0.200 96 K C -0.036 176.600 176.600 0.061 0.000 1.030 96 K CA -0.472 55.850 56.287 0.058 0.000 1.097 96 K CB 0.156 32.679 32.500 0.040 0.000 0.862 96 K HN 0.075 nan 8.250 nan 0.000 0.534 97 F N 2.621 122.551 119.950 -0.032 0.000 2.572 97 F HA -0.016 4.511 4.527 0.000 0.000 0.370 97 F C 0.089 175.866 175.800 -0.038 0.000 1.103 97 F CA 0.271 58.229 58.000 -0.070 0.000 1.286 97 F CB 0.553 39.459 39.000 -0.156 0.000 1.105 97 F HN -0.104 nan 8.300 nan 0.000 0.583 98 Q N 5.662 124.805 119.800 -1.094 0.000 2.292 98 Q HA 0.211 4.551 4.340 0.000 0.000 0.270 98 Q C 0.090 175.510 176.000 -0.966 0.000 1.024 98 Q CA -0.607 54.791 55.803 -0.675 0.000 0.768 98 Q CB 1.150 29.703 28.738 -0.309 0.000 1.250 98 Q HN 0.708 nan 8.270 nan 0.000 0.447 99 F N 3.011 122.666 119.950 -0.491 0.000 2.087 99 F HA -0.261 4.266 4.527 0.000 0.000 0.299 99 F C 1.002 176.788 175.800 -0.023 0.000 1.100 99 F CA 2.135 60.094 58.000 -0.068 0.000 1.226 99 F CB 0.384 39.525 39.000 0.235 0.000 0.983 99 F HN 0.704 nan 8.300 nan 0.000 0.479 100 D N 0.474 120.957 120.400 0.137 0.000 2.420 100 D HA -0.166 4.474 4.640 0.000 0.000 0.233 100 D C 2.127 178.393 176.300 -0.055 0.000 1.017 100 D CA 0.748 54.806 54.000 0.097 0.000 0.951 100 D CB -0.571 40.293 40.800 0.108 0.000 0.877 100 D HN 0.499 nan 8.370 nan 0.000 0.528 101 I N 0.124 120.585 120.570 -0.182 0.000 2.406 101 I HA -0.196 3.974 4.170 0.000 0.000 0.249 101 I C 2.046 178.129 176.117 -0.056 0.000 1.122 101 I CA 0.582 61.807 61.300 -0.126 0.000 1.431 101 I CB 0.211 38.123 38.000 -0.147 0.000 1.087 101 I HN -0.061 nan 8.210 nan 0.000 0.424 102 V N -1.552 118.339 119.914 -0.038 0.000 3.186 102 V HA -0.152 3.968 4.120 0.000 0.000 0.270 102 V C 1.823 177.880 176.094 -0.062 0.000 1.149 102 V CA 1.412 63.740 62.300 0.048 0.000 1.160 102 V CB -1.264 30.672 31.823 0.187 0.000 0.758 102 V HN 0.359 nan 8.190 nan 0.000 0.516 103 K N 0.393 120.756 120.400 -0.062 0.000 2.404 103 K HA 0.167 4.487 4.320 0.000 0.000 0.194 103 K C 0.560 177.107 176.600 -0.088 0.000 1.023 103 K CA 0.050 56.294 56.287 -0.073 0.000 1.094 103 K CB 0.057 32.609 32.500 0.086 0.000 0.841 103 K HN 0.479 nan 8.250 nan 0.000 0.523 104 T N 1.651 116.157 114.554 -0.080 0.000 2.853 104 T HA 0.045 4.395 4.350 0.000 0.000 0.298 104 T C 0.059 174.704 174.700 -0.091 0.000 0.978 104 T CA -0.072 61.981 62.100 -0.077 0.000 1.152 104 T CB 1.110 69.928 68.868 -0.082 0.000 0.914 104 T HN -0.189 nan 8.240 nan 0.000 0.539 105 V N 5.976 125.843 119.914 -0.079 0.000 2.455 105 V HA 0.265 4.385 4.120 0.000 0.000 0.273 105 V C 0.635 176.682 176.094 -0.078 0.000 1.045 105 V CA -0.340 61.915 62.300 -0.076 0.000 0.976 105 V CB 0.796 32.582 31.823 -0.061 0.000 0.993 105 V HN 0.762 nan 8.190 nan 0.000 0.475 106 V N 3.714 123.584 119.914 -0.074 0.000 3.096 106 V HA 0.565 4.685 4.120 0.000 0.000 0.319 106 V C -0.146 175.890 176.094 -0.096 0.000 1.082 106 V CA -0.918 61.314 62.300 -0.114 0.000 1.022 106 V CB 1.604 33.320 31.823 -0.179 0.000 1.103 106 V HN 0.815 nan 8.190 nan 0.000 0.455 107 Q N 1.071 120.798 119.800 -0.122 0.000 2.503 107 Q HA 0.353 4.693 4.340 0.000 0.000 0.227 107 Q C 0.817 176.794 176.000 -0.040 0.000 1.109 107 Q CA -0.438 55.324 55.803 -0.068 0.000 0.922 107 Q CB 1.502 30.189 28.738 -0.085 0.000 1.249 107 Q HN 0.722 nan 8.270 nan 0.000 0.530 108 V N 2.180 122.077 119.914 -0.029 0.000 2.295 108 V HA -0.309 3.811 4.120 0.000 0.000 0.246 108 V C 2.043 178.177 176.094 0.067 0.000 1.049 108 V CA 1.807 64.101 62.300 -0.011 0.000 1.024 108 V CB -0.360 31.502 31.823 0.065 0.000 0.648 108 V HN 0.691 nan 8.190 nan 0.000 0.447 109 R N -1.126 119.420 120.500 0.077 0.000 2.115 109 R HA -0.138 4.203 4.340 0.000 0.000 0.230 109 R C 2.410 178.914 176.300 0.340 0.000 1.111 109 R CA 1.295 57.511 56.100 0.193 0.000 0.976 109 R CB -0.567 29.584 30.300 -0.248 0.000 0.870 109 R HN 0.616 nan 8.270 nan 0.000 0.445 110 H N 1.582 120.723 119.070 0.118 0.000 2.270 110 H HA -0.089 4.467 4.556 0.000 0.000 0.299 110 H C 2.095 177.456 175.328 0.055 0.000 1.077 110 H CA 1.755 57.866 56.048 0.105 0.000 1.294 110 H CB -0.207 29.570 29.762 0.024 0.000 1.371 110 H HN 0.098 nan 8.280 nan 0.000 0.491 111 L N 0.614 121.963 121.223 0.210 0.000 2.051 111 L HA -0.236 4.104 4.340 0.000 0.000 0.214 111 L C 2.820 179.695 176.870 0.009 0.000 1.076 111 L CA 1.981 56.856 54.840 0.059 0.000 0.758 111 L CB -0.484 41.516 42.059 -0.098 0.000 0.890 111 L HN 0.417 nan 8.230 nan 0.000 0.433 112 E N 0.077 120.290 120.200 0.021 0.000 2.085 112 E HA -0.256 4.095 4.350 0.000 0.000 0.194 112 E C 1.993 178.517 176.600 -0.125 0.000 0.994 112 E CA 1.458 57.814 56.400 -0.075 0.000 0.801 112 E CB 0.018 29.640 29.700 -0.130 0.000 0.743 112 E HN 0.381 nan 8.360 nan 0.000 0.453 113 N N 0.350 119.039 118.700 -0.018 0.000 2.166 113 N HA -0.119 4.621 4.740 0.000 0.000 0.186 113 N C 1.901 177.377 175.510 -0.056 0.000 1.019 113 N CA 0.866 53.900 53.050 -0.027 0.000 0.856 113 N CB -0.178 38.340 38.487 0.051 0.000 0.993 113 N HN 0.263 nan 8.380 nan 0.000 0.426 114 L N 0.669 121.866 121.223 -0.043 0.000 2.042 114 L HA -0.150 4.190 4.340 0.000 0.000 0.210 114 L C 2.207 179.051 176.870 -0.043 0.000 1.076 114 L CA 0.775 55.593 54.840 -0.038 0.000 0.749 114 L CB -0.429 41.631 42.059 0.001 0.000 0.893 114 L HN 0.174 nan 8.230 nan 0.000 0.432 115 L N -0.970 120.221 121.223 -0.052 0.000 2.013 115 L HA -0.309 4.031 4.340 0.000 0.000 0.212 115 L C 2.745 179.585 176.870 -0.050 0.000 1.073 115 L CA 1.477 56.285 54.840 -0.054 0.000 0.753 115 L CB -0.796 41.226 42.059 -0.062 0.000 0.890 115 L HN 0.433 nan 8.230 nan 0.000 0.432 116 C N -0.630 118.633 119.300 -0.062 0.000 2.422 116 C HA -0.125 4.335 4.460 0.000 0.000 0.279 116 C C 2.916 177.883 174.990 -0.039 0.000 1.305 116 C CA 0.527 59.514 59.018 -0.051 0.000 1.757 116 C CB -1.094 26.610 27.740 -0.060 0.000 1.962 116 C HN 0.421 nan 8.230 nan 0.000 0.499 117 R N 0.545 121.021 120.500 -0.040 0.000 2.062 117 R HA 0.048 4.388 4.340 0.000 0.000 0.229 117 R C 2.070 178.353 176.300 -0.029 0.000 1.128 117 R CA 1.195 57.275 56.100 -0.033 0.000 0.960 117 R CB -0.330 29.948 30.300 -0.037 0.000 0.855 117 R HN 0.509 nan 8.270 nan 0.000 0.432 118 I N 1.167 121.719 120.570 -0.030 0.000 2.361 118 I HA -0.274 3.896 4.170 0.000 0.000 0.251 118 I C 2.546 178.649 176.117 -0.023 0.000 1.133 118 I CA 1.256 62.540 61.300 -0.027 0.000 1.413 118 I CB -0.201 37.781 38.000 -0.029 0.000 1.073 118 I HN 0.147 nan 8.210 nan 0.000 0.424 119 K N 0.644 121.029 120.400 -0.024 0.000 2.365 119 K HA -0.102 4.218 4.320 0.000 0.000 0.197 119 K C 0.641 177.232 176.600 -0.016 0.000 1.042 119 K CA 0.317 56.592 56.287 -0.019 0.000 0.987 119 K CB 0.101 32.589 32.500 -0.020 0.000 0.779 119 K HN 0.096 nan 8.250 nan 0.000 0.484 120 D N 1.270 121.659 120.400 -0.018 0.000 2.371 120 D HA -0.025 4.615 4.640 0.000 0.000 0.256 120 D C 1.271 177.562 176.300 -0.014 0.000 1.193 120 D CA -0.062 53.929 54.000 -0.016 0.000 0.881 120 D CB 1.660 42.449 40.800 -0.017 0.000 1.143 120 D HN -0.133 nan 8.370 nan 0.000 0.473 121 V N 4.758 124.665 119.914 -0.011 0.000 2.324 121 V HA -0.292 3.828 4.120 0.000 0.000 0.250 121 V C 1.948 178.035 176.094 -0.011 0.000 1.060 121 V CA 1.614 63.908 62.300 -0.010 0.000 1.042 121 V CB -0.421 31.397 31.823 -0.008 0.000 0.650 121 V HN 0.611 nan 8.190 nan 0.000 0.450 122 N N -0.565 118.128 118.700 -0.012 0.000 2.416 122 N HA -0.041 4.699 4.740 0.000 0.000 0.177 122 N C 0.865 176.367 175.510 -0.015 0.000 1.036 122 N CA 0.359 53.402 53.050 -0.013 0.000 0.901 122 N CB -0.264 38.215 38.487 -0.012 0.000 0.976 122 N HN 0.525 nan 8.380 nan 0.000 0.444 123 D N 1.735 122.126 120.400 -0.015 0.000 2.417 123 D HA -0.016 4.624 4.640 0.000 0.000 0.250 123 D C 1.777 178.067 176.300 -0.017 0.000 1.166 123 D CA -0.225 53.765 54.000 -0.017 0.000 0.881 123 D CB 1.308 42.097 40.800 -0.019 0.000 1.164 123 D HN 0.144 nan 8.370 nan 0.000 0.467 124 I N 2.120 122.679 120.570 -0.018 0.000 2.248 124 I HA -0.289 3.881 4.170 0.000 0.000 0.248 124 I C 1.754 177.861 176.117 -0.017 0.000 1.107 124 I CA 1.161 62.450 61.300 -0.018 0.000 1.373 124 I CB -0.141 37.848 38.000 -0.019 0.000 1.055 124 I HN 0.379 nan 8.210 nan 0.000 0.418 125 L N 1.568 122.780 121.223 -0.018 0.000 2.353 125 L HA -0.162 4.178 4.340 0.000 0.000 0.220 125 L C 2.480 179.339 176.870 -0.018 0.000 1.133 125 L CA 1.076 55.905 54.840 -0.019 0.000 0.798 125 L CB -1.050 40.997 42.059 -0.021 0.000 0.922 125 L HN 0.530 nan 8.230 nan 0.000 0.445 126 N N 0.717 119.407 118.700 -0.018 0.000 2.364 126 N HA -0.153 4.587 4.740 0.000 0.000 0.183 126 N C 1.268 176.769 175.510 -0.014 0.000 1.022 126 N CA 1.542 54.582 53.050 -0.016 0.000 0.883 126 N CB 0.363 38.842 38.487 -0.015 0.000 0.965 126 N HN 0.356 nan 8.380 nan 0.000 0.438 127 A N -0.848 121.964 122.820 -0.014 0.000 2.427 127 A HA 0.173 4.493 4.320 0.000 0.000 0.225 127 A C 0.564 178.140 177.584 -0.013 0.000 1.257 127 A CA -0.383 51.646 52.037 -0.012 0.000 0.985 127 A CB 0.039 19.032 19.000 -0.011 0.000 1.136 127 A HN 0.136 nan 8.150 nan 0.000 0.538 128 N N 1.656 120.347 118.700 -0.014 0.000 3.188 128 N HA 0.197 4.937 4.740 0.000 0.000 0.279 128 N C 1.085 176.586 175.510 -0.015 0.000 1.213 128 N CA 0.084 53.125 53.050 -0.014 0.000 1.138 128 N CB 0.576 39.054 38.487 -0.015 0.000 1.417 128 N HN 0.042 nan 8.380 nan 0.000 0.526 129 V N 1.759 121.664 119.914 -0.015 0.000 2.311 129 V HA -0.315 3.805 4.120 0.000 0.000 0.256 129 V C 2.419 178.502 176.094 -0.018 0.000 1.077 129 V CA 1.761 64.051 62.300 -0.016 0.000 1.067 129 V CB -0.366 31.449 31.823 -0.013 0.000 0.659 129 V HN 0.467 nan 8.190 nan 0.000 0.451 130 K N 0.119 120.510 120.400 -0.015 0.000 2.103 130 K HA -0.039 4.281 4.320 0.000 0.000 0.204 130 K C 1.869 178.458 176.600 -0.018 0.000 1.052 130 K CA 1.417 57.694 56.287 -0.016 0.000 0.945 130 K CB -0.526 31.966 32.500 -0.013 0.000 0.722 130 K HN 0.447 nan 8.250 nan 0.000 0.443 131 L N -0.029 121.184 121.223 -0.017 0.000 2.027 131 L HA -0.083 4.258 4.340 0.000 0.000 0.206 131 L C 2.684 179.542 176.870 -0.019 0.000 1.074 131 L CA 1.434 56.264 54.840 -0.016 0.000 0.745 131 L CB -0.394 41.656 42.059 -0.015 0.000 0.898 131 L HN 0.207 nan 8.230 nan 0.000 0.433 132 R N -0.098 120.389 120.500 -0.021 0.000 2.113 132 R HA -0.196 4.144 4.340 0.000 0.000 0.244 132 R C 2.176 178.457 176.300 -0.033 0.000 1.142 132 R CA 1.929 58.014 56.100 -0.025 0.000 0.953 132 R CB -0.365 29.919 30.300 -0.027 0.000 0.860 132 R HN 0.136 nan 8.270 nan 0.000 0.438 133 V N 1.014 120.907 119.914 -0.035 0.000 2.469 133 V HA -0.263 3.857 4.120 0.000 0.000 0.251 133 V C 2.146 178.213 176.094 -0.045 0.000 1.064 133 V CA 1.967 64.240 62.300 -0.045 0.000 1.066 133 V CB -0.404 31.396 31.823 -0.038 0.000 0.667 133 V HN 0.383 nan 8.190 nan 0.000 0.461 134 K N 0.004 120.384 120.400 -0.033 0.000 2.062 134 K HA -0.019 4.302 4.320 0.000 0.000 0.205 134 K C 2.368 178.951 176.600 -0.028 0.000 1.051 134 K CA 1.262 57.531 56.287 -0.030 0.000 0.941 134 K CB -0.387 32.101 32.500 -0.020 0.000 0.719 134 K HN 0.453 nan 8.250 nan 0.000 0.440 135 A N 1.069 123.880 122.820 -0.016 0.000 1.883 135 A HA -0.146 4.174 4.320 0.000 0.000 0.217 135 A C 2.356 179.937 177.584 -0.005 0.000 1.186 135 A CA 1.578 53.621 52.037 0.011 0.000 0.624 135 A CB -0.785 18.226 19.000 0.019 0.000 0.822 135 A HN 0.073 nan 8.150 nan 0.000 0.444 136 V N -0.112 119.780 119.914 -0.038 0.000 2.407 136 V HA -0.268 3.852 4.120 0.000 0.000 0.248 136 V C 2.658 178.682 176.094 -0.118 0.000 1.055 136 V CA 1.963 64.216 62.300 -0.078 0.000 1.049 136 V CB -0.647 31.120 31.823 -0.094 0.000 0.662 136 V HN 0.494 nan 8.190 nan 0.000 0.455 137 M N -1.020 118.518 119.600 -0.104 0.000 2.175 137 M HA -0.056 4.424 4.480 0.000 0.000 0.264 137 M C 2.143 178.369 176.300 -0.124 0.000 1.063 137 M CA 1.636 56.866 55.300 -0.116 0.000 1.119 137 M CB -0.978 31.568 32.600 -0.090 0.000 1.377 137 M HN 0.271 nan 8.290 nan 0.000 0.415 138 I N 0.171 120.675 120.570 -0.111 0.000 2.142 138 I HA -0.282 3.888 4.170 0.000 0.000 0.240 138 I C 2.497 178.468 176.117 -0.243 0.000 1.078 138 I CA 1.374 62.596 61.300 -0.131 0.000 1.343 138 I CB -0.533 37.416 38.000 -0.084 0.000 1.046 138 I HN 0.218 nan 8.210 nan 0.000 0.405 139 A N -0.446 122.175 122.820 -0.331 0.000 1.978 139 A HA -0.245 4.075 4.320 0.000 0.000 0.220 139 A C 2.188 179.579 177.584 -0.323 0.000 1.170 139 A CA 1.743 53.455 52.037 -0.542 0.000 0.636 139 A CB -1.116 17.676 19.000 -0.347 0.000 0.810 139 A HN 0.600 nan 8.150 nan 0.000 0.448 140 C N -0.166 118.994 119.300 -0.234 0.000 2.576 140 C HA 0.161 4.621 4.460 0.000 0.000 0.267 140 C C 0.790 175.681 174.990 -0.166 0.000 1.364 140 C CA -0.024 58.872 59.018 -0.204 0.000 1.723 140 C CB -1.694 25.920 27.740 -0.209 0.000 1.778 140 C HN 0.695 nan 8.230 nan 0.000 0.572 141 N N -0.126 118.478 118.700 -0.160 0.000 2.725 141 N HA -0.162 4.578 4.740 0.000 0.000 0.249 141 N C 0.218 175.668 175.510 -0.100 0.000 1.103 141 N CA 0.482 53.462 53.050 -0.117 0.000 0.707 141 N CB -0.992 37.435 38.487 -0.100 0.000 1.043 141 N HN 0.369 nan 8.380 nan 0.000 0.553 142 L N -0.526 120.631 121.223 -0.110 0.000 2.513 142 L HA 0.204 4.544 4.340 0.000 0.000 0.222 142 L C 0.841 177.666 176.870 -0.074 0.000 1.096 142 L CA 0.659 55.441 54.840 -0.098 0.000 0.857 142 L CB 0.581 42.566 42.059 -0.122 0.000 1.026 142 L HN 0.225 nan 8.230 nan 0.000 0.469 143 V N -4.270 115.602 119.914 -0.071 0.000 3.049 143 V HA 0.581 4.701 4.120 0.000 0.000 0.309 143 V C -0.679 175.388 176.094 -0.045 0.000 1.148 143 V CA -1.063 61.206 62.300 -0.052 0.000 0.990 143 V CB 2.038 33.832 31.823 -0.048 0.000 1.039 143 V HN -0.005 nan 8.190 nan 0.000 0.430 144 N N 3.173 121.854 118.700 -0.032 0.000 2.500 144 N HA 0.524 5.264 4.740 0.000 0.000 0.236 144 N C -0.839 174.659 175.510 -0.020 0.000 1.022 144 N CA -0.125 52.910 53.050 -0.025 0.000 0.935 144 N CB 0.981 39.456 38.487 -0.020 0.000 1.147 144 N HN 0.789 nan 8.380 nan 0.000 0.512 145 E N 0.541 120.731 120.200 -0.016 0.000 2.390 145 E HA 0.252 4.602 4.350 0.000 0.000 0.277 145 E C -0.628 175.975 176.600 0.004 0.000 0.939 145 E CA -0.566 55.829 56.400 -0.009 0.000 0.769 145 E CB 1.701 31.394 29.700 -0.013 0.000 1.251 145 E HN 0.166 nan 8.360 nan 0.000 0.450 146 T N 1.467 116.027 114.554 0.010 0.000 2.888 146 T HA 0.022 4.372 4.350 0.000 0.000 0.301 146 T C 0.668 175.391 174.700 0.039 0.000 1.001 146 T CA 0.190 62.307 62.100 0.028 0.000 1.147 146 T CB 0.251 69.134 68.868 0.025 0.000 0.931 146 T HN 0.375 nan 8.240 nan 0.000 0.541 147 E N 3.631 123.871 120.200 0.068 0.000 2.346 147 E HA 0.058 4.408 4.350 0.000 0.000 0.317 147 E C 0.583 177.203 176.600 0.034 0.000 1.404 147 E CA -0.634 55.779 56.400 0.022 0.000 1.534 147 E CB -0.269 29.376 29.700 -0.091 0.000 1.309 147 E HN 0.730 nan 8.360 nan 0.000 0.499 148 T N -0.716 113.863 114.554 0.042 0.000 2.855 148 T HA -0.019 4.332 4.350 0.000 0.000 0.314 148 T C 1.462 176.184 174.700 0.037 0.000 1.077 148 T CA -0.001 62.131 62.100 0.053 0.000 1.095 148 T CB 1.268 70.158 68.868 0.038 0.000 0.987 148 T HN 0.214 nan 8.240 nan 0.000 0.546 149 T N 2.368 116.948 114.554 0.044 0.000 2.649 149 T HA -0.112 4.238 4.350 0.000 0.000 0.268 149 T C -0.736 173.967 174.700 0.004 0.000 1.036 149 T CA 1.887 64.003 62.100 0.026 0.000 1.157 149 T CB -1.842 67.038 68.868 0.020 0.000 0.861 149 T HN 0.598 nan 8.240 nan 0.000 0.445 150 P HA 0.041 nan 4.420 nan 0.000 0.223 150 P C 1.090 178.385 177.300 -0.008 0.000 1.144 150 P CA 0.880 63.975 63.100 -0.009 0.000 0.783 150 P CB -0.224 31.470 31.700 -0.011 0.000 0.771 151 L N -3.425 117.797 121.223 -0.002 0.000 2.638 151 L HA 0.162 4.502 4.340 0.000 0.000 0.232 151 L C 1.140 178.009 176.870 -0.002 0.000 1.099 151 L CA -0.053 54.789 54.840 0.002 0.000 0.883 151 L CB -0.661 41.405 42.059 0.010 0.000 1.136 151 L HN -0.154 nan 8.230 nan 0.000 0.492 152 T N 1.078 115.619 114.554 -0.023 0.000 2.905 152 T HA -0.081 4.269 4.350 0.000 0.000 0.299 152 T C 1.468 176.086 174.700 -0.138 0.000 1.024 152 T CA 0.289 62.347 62.100 -0.069 0.000 1.151 152 T CB 0.697 69.533 68.868 -0.052 0.000 0.987 152 T HN 0.574 nan 8.240 nan 0.000 0.535 153 E N 3.179 123.181 120.200 -0.330 0.000 2.169 153 E HA -0.142 4.208 4.350 0.000 0.000 0.202 153 E C 0.795 177.260 176.600 -0.226 0.000 1.016 153 E CA 1.299 57.401 56.400 -0.497 0.000 0.817 153 E CB -0.026 29.027 29.700 -1.079 0.000 0.736 153 E HN 0.401 nan 8.360 nan 0.000 0.462 154 S N 0.013 115.619 115.700 -0.156 0.000 2.566 154 S HA 0.237 4.708 4.470 0.000 0.000 0.298 154 S C -0.051 174.515 174.600 -0.057 0.000 1.083 154 S CA -0.378 57.767 58.200 -0.092 0.000 0.978 154 S CB 1.332 64.475 63.200 -0.096 0.000 1.073 154 S HN 0.458 nan 8.310 nan 0.000 0.491 155 N N 1.384 120.061 118.700 -0.039 0.000 2.177 155 N HA 0.057 4.798 4.740 0.000 0.000 0.218 155 N C -0.713 174.793 175.510 -0.006 0.000 1.182 155 N CA -0.443 52.595 53.050 -0.021 0.000 0.882 155 N CB 0.163 38.636 38.487 -0.022 0.000 1.052 155 N HN 0.480 nan 8.380 nan 0.000 0.519 156 D N 2.285 122.681 120.400 -0.008 0.000 2.441 156 D HA 0.126 4.766 4.640 0.000 0.000 0.243 156 D C -0.077 176.249 176.300 0.044 0.000 1.257 156 D CA -0.175 53.831 54.000 0.010 0.000 1.027 156 D CB 0.016 40.812 40.800 -0.007 0.000 1.084 156 D HN 0.288 nan 8.370 nan 0.000 0.514 157 I N 3.293 123.891 120.570 0.046 0.000 2.496 157 I HA -0.039 4.131 4.170 0.000 0.000 0.285 157 I C 1.538 177.722 176.117 0.112 0.000 1.080 157 I CA -0.314 61.029 61.300 0.072 0.000 1.404 157 I CB 1.422 39.444 38.000 0.037 0.000 1.403 157 I HN 0.285 nan 8.210 nan 0.000 0.539 158 V N 4.128 124.153 119.914 0.185 0.000 3.432 158 V HA 0.352 4.473 4.120 0.000 0.000 0.298 158 V C -0.424 175.867 176.094 0.329 0.000 1.464 158 V CA -0.175 62.276 62.300 0.251 0.000 1.046 158 V CB -0.300 31.740 31.823 0.361 0.000 0.887 158 V HN 0.733 nan 8.190 nan 0.000 0.441 159 Y N 0.452 120.822 120.300 0.116 0.000 2.522 159 Y HA 0.603 5.153 4.550 0.000 0.000 0.326 159 Y C -1.355 174.552 175.900 0.011 0.000 1.198 159 Y CA -0.447 57.693 58.100 0.066 0.000 1.112 159 Y CB 1.364 39.891 38.460 0.112 0.000 1.342 159 Y HN 0.309 nan 8.280 nan 0.000 0.460 160 Q N 4.646 123.972 119.800 -0.791 0.000 2.364 160 Q HA 0.405 4.746 4.340 0.000 0.000 0.257 160 Q C -2.266 173.393 176.000 -0.568 0.000 0.956 160 Q CA -0.577 54.961 55.803 -0.441 0.000 0.924 160 Q CB 1.775 30.396 28.738 -0.196 0.000 1.413 160 Q HN 0.786 nan 8.270 nan 0.000 0.418 161 D N 0.553 120.780 120.400 -0.290 0.000 2.758 161 D HA 0.407 5.047 4.640 0.000 0.000 0.279 161 D C 0.373 176.578 176.300 -0.158 0.000 1.111 161 D CA -0.158 53.732 54.000 -0.183 0.000 1.109 161 D CB 0.392 41.196 40.800 0.005 0.000 1.428 161 D HN 0.354 nan 8.370 nan 0.000 0.586 162 S N -1.129 114.450 115.700 -0.201 0.000 2.365 162 S HA -0.216 4.254 4.470 0.000 0.000 0.225 162 S C 1.639 175.901 174.600 -0.564 0.000 1.039 162 S CA 1.468 59.411 58.200 -0.429 0.000 1.033 162 S CB -0.767 62.051 63.200 -0.638 0.000 0.887 162 S HN 0.555 nan 8.310 nan 0.000 0.447 163 Y N -0.150 119.978 120.300 -0.288 0.000 2.389 163 Y HA 0.399 4.949 4.550 0.000 0.000 0.292 163 Y C 0.738 176.225 175.900 -0.687 0.000 1.117 163 Y CA -0.348 57.421 58.100 -0.552 0.000 1.195 163 Y CB -0.057 37.887 38.460 -0.859 0.000 1.076 163 Y HN 0.119 nan 8.280 nan 0.000 0.548 164 F N -0.889 118.988 119.950 -0.122 0.000 2.572 164 F HA 0.639 5.167 4.527 0.000 0.000 0.342 164 F C -0.060 175.669 175.800 -0.118 0.000 1.064 164 F CA -0.966 56.878 58.000 -0.261 0.000 1.008 164 F CB 1.585 40.057 39.000 -0.879 0.000 1.303 164 F HN -0.490 nan 8.300 nan 0.000 0.492 165 T N 2.039 116.692 114.554 0.166 0.000 3.172 165 T HA 0.491 4.841 4.350 0.000 0.000 0.320 165 T C -0.923 173.874 174.700 0.160 0.000 1.085 165 T CA -0.469 61.719 62.100 0.147 0.000 1.052 165 T CB 1.024 69.938 68.868 0.077 0.000 1.107 165 T HN 0.309 nan 8.240 nan 0.000 0.458 166 I N 3.876 124.570 120.570 0.206 0.000 2.339 166 I HA 0.432 4.603 4.170 0.000 0.000 0.290 166 I C 0.635 176.847 176.117 0.158 0.000 0.994 166 I CA -0.715 60.670 61.300 0.141 0.000 1.191 166 I CB 1.552 39.593 38.000 0.069 0.000 1.343 166 I HN 0.633 nan 8.210 nan 0.000 0.458 167 T N 2.393 117.022 114.554 0.126 0.000 2.888 167 T HA 0.401 4.751 4.350 0.000 0.000 0.284 167 T C -0.456 174.305 174.700 0.101 0.000 1.017 167 T CA -1.022 61.138 62.100 0.100 0.000 1.022 167 T CB 2.318 71.204 68.868 0.030 0.000 1.013 167 T HN 0.495 nan 8.240 nan 0.000 0.465 168 K N 2.219 122.638 120.400 0.030 0.000 2.201 168 K HA 0.422 4.742 4.320 0.000 0.000 0.278 168 K C -0.927 175.510 176.600 -0.272 0.000 1.027 168 K CA -0.751 55.412 56.287 -0.207 0.000 0.909 168 K CB 0.441 32.831 32.500 -0.183 0.000 1.062 168 K HN 0.614 nan 8.250 nan 0.000 0.465 169 L N 4.456 125.439 121.223 -0.400 0.000 2.297 169 L HA 0.227 4.568 4.340 0.000 0.000 0.277 169 L C -0.697 175.745 176.870 -0.713 0.000 1.040 169 L CA -0.708 53.821 54.840 -0.518 0.000 0.867 169 L CB 1.075 42.873 42.059 -0.435 0.000 1.244 169 L HN 0.660 nan 8.230 nan 0.000 0.433 170 D N 1.287 121.333 120.400 -0.590 0.000 2.392 170 D HA 0.207 4.847 4.640 0.000 0.000 0.228 170 D C 0.242 176.238 176.300 -0.505 0.000 1.074 170 D CA -0.153 53.581 54.000 -0.442 0.000 0.838 170 D CB 0.876 41.556 40.800 -0.199 0.000 1.067 170 D HN 0.289 nan 8.370 nan 0.000 0.511 171 Y N 1.595 121.761 120.300 -0.224 0.000 2.497 171 Y HA 0.040 4.590 4.550 0.000 0.000 0.265 171 Y C 2.428 178.267 175.900 -0.102 0.000 1.111 171 Y CA -0.346 57.496 58.100 -0.430 0.000 1.288 171 Y CB 0.355 38.578 38.460 -0.396 0.000 1.082 171 Y HN 0.340 nan 8.280 nan 0.000 0.536 172 S N 0.615 116.358 115.700 0.071 0.000 2.399 172 S HA -0.263 4.207 4.470 0.000 0.000 0.235 172 S C 1.622 176.292 174.600 0.117 0.000 1.063 172 S CA 1.874 60.122 58.200 0.081 0.000 1.070 172 S CB -0.302 62.923 63.200 0.041 0.000 0.904 172 S HN 0.501 nan 8.310 nan 0.000 0.456 173 N N 0.080 118.870 118.700 0.150 0.000 2.236 173 N HA 0.060 4.800 4.740 0.000 0.000 0.196 173 N C -0.340 175.307 175.510 0.227 0.000 1.114 173 N CA 0.023 53.167 53.050 0.157 0.000 0.859 173 N CB 0.093 38.643 38.487 0.106 0.000 0.982 173 N HN 0.573 nan 8.380 nan 0.000 0.493 174 H N 1.095 120.235 119.070 0.117 0.000 3.070 174 H HA -0.041 4.516 4.556 0.000 0.000 0.313 174 H C 0.954 176.350 175.328 0.114 0.000 0.997 174 H CA 0.549 56.676 56.048 0.132 0.000 1.438 174 H CB 1.301 31.183 29.762 0.199 0.000 1.455 174 H HN -0.016 nan 8.280 nan 0.000 0.575 175 K N 3.551 124.038 120.400 0.146 0.000 2.458 175 K HA -0.023 4.297 4.320 0.000 0.000 0.194 175 K C 0.699 177.380 176.600 0.135 0.000 1.024 175 K CA 0.015 56.374 56.287 0.120 0.000 1.108 175 K CB 0.405 32.951 32.500 0.075 0.000 0.846 175 K HN 0.394 nan 8.250 nan 0.000 0.518 176 L N -0.185 121.139 121.223 0.169 0.000 2.453 176 L HA 0.191 4.531 4.340 0.000 0.000 0.190 176 L C -0.038 176.919 176.870 0.146 0.000 1.093 176 L CA 0.828 55.773 54.840 0.174 0.000 0.834 176 L CB 0.391 42.565 42.059 0.192 0.000 1.090 176 L HN 0.014 nan 8.230 nan 0.000 0.489 177 L N 0.790 122.115 121.223 0.171 0.000 2.594 177 L HA 0.411 4.752 4.340 0.000 0.000 0.245 177 L C -2.305 174.706 176.870 0.236 0.000 1.460 177 L CA -1.727 53.193 54.840 0.133 0.000 0.865 177 L CB 0.181 42.265 42.059 0.043 0.000 1.131 177 L HN -0.069 nan 8.230 nan 0.000 0.506 178 P HA 0.112 nan 4.420 nan 0.000 0.266 178 P C -0.874 176.535 177.300 0.181 0.000 1.180 178 P CA 0.223 63.460 63.100 0.229 0.000 0.765 178 P CB 0.600 32.421 31.700 0.201 0.000 0.806 179 L N 2.937 124.234 121.223 0.123 0.000 2.643 179 L HA 0.400 4.740 4.340 0.000 0.000 0.257 179 L C -1.698 175.231 176.870 0.099 0.000 0.922 179 L CA -0.487 54.398 54.840 0.075 0.000 0.909 179 L CB 1.671 43.742 42.059 0.020 0.000 1.424 179 L HN 0.158 nan 8.230 nan 0.000 0.422 180 M N 4.428 124.063 119.600 0.057 0.000 2.129 180 M HA 0.859 5.339 4.480 0.000 0.000 0.348 180 M C -0.330 176.014 176.300 0.072 0.000 1.116 180 M CA -0.462 54.873 55.300 0.057 0.000 1.022 180 M CB 0.774 33.390 32.600 0.027 0.000 1.599 180 M HN 0.821 nan 8.290 nan 0.000 0.449 181 A N 2.641 125.517 122.820 0.094 0.000 2.528 181 A HA 0.382 4.702 4.320 0.000 0.000 0.306 181 A C -1.430 176.220 177.584 0.110 0.000 1.042 181 A CA -0.896 51.210 52.037 0.116 0.000 0.950 181 A CB 0.615 19.712 19.000 0.162 0.000 1.374 181 A HN 0.694 nan 8.150 nan 0.000 0.387 182 D N 2.075 122.550 120.400 0.125 0.000 2.342 182 D HA 0.419 5.059 4.640 0.000 0.000 0.260 182 D C 0.020 176.467 176.300 0.245 0.000 1.278 182 D CA 1.512 55.617 54.000 0.173 0.000 0.910 182 D CB 0.389 41.373 40.800 0.306 0.000 1.079 182 D HN 0.456 nan 8.370 nan 0.000 0.496 183 E N 1.994 122.206 120.200 0.020 0.000 2.314 183 E HA 0.373 4.723 4.350 0.000 0.000 0.272 183 E C -1.121 175.340 176.600 -0.232 0.000 0.884 183 E CA -0.857 55.574 56.400 0.052 0.000 0.753 183 E CB 1.742 31.512 29.700 0.117 0.000 1.213 183 E HN 0.327 nan 8.360 nan 0.000 0.432 184 Y N 0.484 120.746 120.300 -0.062 0.000 2.545 184 Y HA 0.423 4.974 4.550 0.000 0.000 0.348 184 Y C -0.194 175.649 175.900 -0.094 0.000 1.002 184 Y CA -0.875 57.144 58.100 -0.136 0.000 1.039 184 Y CB 2.180 40.448 38.460 -0.319 0.000 1.271 184 Y HN 0.235 nan 8.280 nan 0.000 0.467 185 K N 2.533 122.995 120.400 0.103 0.000 2.324 185 K HA 0.659 4.979 4.320 0.000 0.000 0.253 185 K C -1.687 174.983 176.600 0.118 0.000 0.932 185 K CA -0.499 55.850 56.287 0.104 0.000 0.799 185 K CB 1.142 33.682 32.500 0.067 0.000 1.154 185 K HN 0.692 nan 8.250 nan 0.000 0.425 186 I N 3.990 124.684 120.570 0.207 0.000 2.328 186 I HA 0.207 4.378 4.170 0.000 0.000 0.287 186 I C -0.194 176.205 176.117 0.471 0.000 1.012 186 I CA -0.562 60.890 61.300 0.254 0.000 1.195 186 I CB 1.686 39.807 38.000 0.200 0.000 1.350 186 I HN 0.654 nan 8.210 nan 0.000 0.464 187 T N 4.380 119.145 114.554 0.351 0.000 2.887 187 T HA 0.651 5.001 4.350 0.000 0.000 0.288 187 T C -0.174 174.743 174.700 0.361 0.000 1.021 187 T CA -0.873 61.452 62.100 0.376 0.000 1.000 187 T CB 1.966 70.945 68.868 0.186 0.000 1.034 187 T HN 0.443 nan 8.240 nan 0.000 0.467 188 I N 0.874 121.673 120.570 0.382 0.000 2.474 188 I HA 0.385 4.555 4.170 0.000 0.000 0.287 188 I C 0.585 176.750 176.117 0.080 0.000 1.048 188 I CA -0.833 60.591 61.300 0.206 0.000 1.383 188 I CB 0.604 38.744 38.000 0.233 0.000 1.412 188 I HN 0.464 nan 8.210 nan 0.000 0.531 189 N N 3.245 121.937 118.700 -0.013 0.000 2.223 189 N HA -0.092 4.648 4.740 0.000 0.000 0.185 189 N C 0.833 176.328 175.510 -0.025 0.000 1.016 189 N CA 1.578 54.607 53.050 -0.036 0.000 0.863 189 N CB -0.196 38.230 38.487 -0.101 0.000 0.983 189 N HN 0.964 nan 8.380 nan 0.000 0.429 190 T N -3.667 110.877 114.554 -0.016 0.000 2.711 190 T HA 0.348 4.698 4.350 0.000 0.000 0.302 190 T C -0.201 174.516 174.700 0.028 0.000 1.373 190 T CA -0.820 61.279 62.100 -0.001 0.000 1.000 190 T CB 1.381 70.235 68.868 -0.023 0.000 1.483 190 T HN -0.186 nan 8.240 nan 0.000 0.499 191 K N 0.702 121.120 120.400 0.029 0.000 2.505 191 K HA 0.194 4.514 4.320 0.000 0.000 0.192 191 K C 0.365 176.992 176.600 0.044 0.000 1.025 191 K CA -0.046 56.267 56.287 0.044 0.000 1.086 191 K CB -0.186 32.334 32.500 0.034 0.000 0.840 191 K HN 0.547 nan 8.250 nan 0.000 0.514 192 T N 2.173 116.754 114.554 0.044 0.000 2.906 192 T HA -0.030 4.320 4.350 0.000 0.000 0.320 192 T C 0.032 174.769 174.700 0.062 0.000 1.088 192 T CA 0.003 62.138 62.100 0.058 0.000 1.120 192 T CB 0.428 69.344 68.868 0.080 0.000 1.000 192 T HN 0.091 nan 8.240 nan 0.000 0.550 193 D N 1.641 122.068 120.400 0.045 0.000 2.382 193 D HA 0.209 4.850 4.640 0.000 0.000 0.245 193 D C 0.136 176.408 176.300 -0.047 0.000 1.120 193 D CA 0.115 54.121 54.000 0.010 0.000 0.890 193 D CB 0.494 41.298 40.800 0.007 0.000 1.201 193 D HN 0.342 nan 8.370 nan 0.000 0.433 194 I N 4.130 124.613 120.570 -0.146 0.000 2.330 194 I HA 0.182 4.352 4.170 0.000 0.000 0.286 194 I C -1.995 173.942 176.117 -0.300 0.000 1.025 194 I CA -2.027 59.013 61.300 -0.435 0.000 1.197 194 I CB 1.322 39.015 38.000 -0.512 0.000 1.358 194 I HN 0.033 nan 8.210 nan 0.000 0.467 195 P HA -0.065 nan 4.420 nan 0.000 0.264 195 P C 0.102 177.341 177.300 -0.102 0.000 1.179 195 P CA 0.168 63.183 63.100 -0.142 0.000 0.763 195 P CB 0.985 32.622 31.700 -0.104 0.000 0.806 196 D N 2.192 122.568 120.400 -0.039 0.000 2.190 196 D HA -0.196 4.444 4.640 0.000 0.000 0.200 196 D C 1.918 178.225 176.300 0.012 0.000 0.992 196 D CA 1.247 55.245 54.000 -0.003 0.000 0.854 196 D CB 0.020 40.822 40.800 0.003 0.000 0.936 196 D HN 0.510 nan 8.370 nan 0.000 0.462 197 R N 0.816 121.316 120.500 -0.000 0.000 2.097 197 R HA -0.147 4.193 4.340 0.000 0.000 0.236 197 R C 1.991 178.319 176.300 0.046 0.000 1.135 197 R CA 1.560 57.673 56.100 0.022 0.000 0.934 197 R CB -0.029 30.282 30.300 0.018 0.000 0.846 197 R HN 0.199 nan 8.270 nan 0.000 0.431 198 N N 0.055 118.760 118.700 0.009 0.000 2.216 198 N HA -0.154 4.586 4.740 0.000 0.000 0.183 198 N C 1.833 177.458 175.510 0.192 0.000 1.017 198 N CA 1.081 54.170 53.050 0.065 0.000 0.861 198 N CB -0.079 38.323 38.487 -0.142 0.000 0.986 198 N HN 0.440 nan 8.380 nan 0.000 0.428 199 Q N 0.442 120.334 119.800 0.153 0.000 2.050 199 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 199 Q C 1.911 178.049 176.000 0.229 0.000 0.980 199 Q CA 1.497 57.470 55.803 0.283 0.000 0.840 199 Q CB -0.226 28.625 28.738 0.188 0.000 0.898 199 Q HN 0.340 nan 8.270 nan 0.000 0.424 200 T N 1.112 115.745 114.554 0.133 0.000 2.652 200 T HA -0.223 4.128 4.350 0.000 0.000 0.267 200 T C 1.890 176.650 174.700 0.100 0.000 1.039 200 T CA 1.439 63.593 62.100 0.091 0.000 1.153 200 T CB -0.421 68.483 68.868 0.060 0.000 0.863 200 T HN 0.431 nan 8.240 nan 0.000 0.428 201 A N 1.369 124.267 122.820 0.131 0.000 1.851 201 A HA -0.105 4.216 4.320 0.000 0.000 0.216 201 A C 2.041 179.728 177.584 0.173 0.000 1.195 201 A CA 1.823 53.947 52.037 0.147 0.000 0.622 201 A CB -1.189 17.915 19.000 0.172 0.000 0.831 201 A HN 0.460 nan 8.150 nan 0.000 0.444 202 F N 1.132 121.108 119.950 0.043 0.000 2.120 202 F HA -0.162 4.365 4.527 0.000 0.000 0.300 202 F C 2.530 178.239 175.800 -0.153 0.000 1.095 202 F CA 1.141 59.073 58.000 -0.113 0.000 1.249 202 F CB -0.676 38.137 39.000 -0.311 0.000 0.995 202 F HN 0.256 nan 8.300 nan 0.000 0.480 203 A N 0.261 122.989 122.820 -0.153 0.000 1.908 203 A HA -0.082 4.238 4.320 0.000 0.000 0.218 203 A C 2.444 179.932 177.584 -0.160 0.000 1.181 203 A CA 2.003 53.933 52.037 -0.179 0.000 0.627 203 A CB -1.565 17.445 19.000 0.016 0.000 0.818 203 A HN 0.513 nan 8.150 nan 0.000 0.445 204 A N -1.736 121.048 122.820 -0.061 0.000 1.930 204 A HA -0.044 4.276 4.320 0.000 0.000 0.217 204 A C 2.119 179.684 177.584 -0.031 0.000 1.175 204 A CA 1.550 53.572 52.037 -0.024 0.000 0.627 204 A CB -0.735 18.273 19.000 0.015 0.000 0.815 204 A HN 0.730 nan 8.150 nan 0.000 0.443 205 Y N 0.557 120.760 120.300 -0.161 0.000 2.114 205 Y HA -0.198 4.353 4.550 0.000 0.000 0.284 205 Y C 2.052 177.833 175.900 -0.198 0.000 1.143 205 Y CA 1.676 59.691 58.100 -0.141 0.000 1.135 205 Y CB -0.145 38.198 38.460 -0.195 0.000 0.980 205 Y HN 0.216 nan 8.280 nan 0.000 0.499 206 I N 0.750 121.073 120.570 -0.412 0.000 2.194 206 I HA -0.324 3.847 4.170 0.000 0.000 0.246 206 I C 2.526 178.520 176.117 -0.205 0.000 1.093 206 I CA 1.781 62.806 61.300 -0.459 0.000 1.355 206 I CB -1.194 36.327 38.000 -0.799 0.000 1.046 206 I HN 0.292 nan 8.210 nan 0.000 0.413 207 R N -0.865 119.547 120.500 -0.147 0.000 2.189 207 R HA -0.202 4.138 4.340 0.000 0.000 0.218 207 R C 2.298 178.594 176.300 -0.006 0.000 1.074 207 R CA 1.035 57.116 56.100 -0.031 0.000 0.991 207 R CB -0.148 30.151 30.300 -0.002 0.000 0.883 207 R HN 0.310 nan 8.270 nan 0.000 0.457 208 Y N 0.231 120.415 120.300 -0.194 0.000 2.230 208 Y HA 0.101 4.651 4.550 0.000 0.000 0.294 208 Y C 1.474 177.211 175.900 -0.272 0.000 1.120 208 Y CA 1.186 59.165 58.100 -0.203 0.000 1.129 208 Y CB 0.068 38.395 38.460 -0.221 0.000 1.040 208 Y HN 0.039 nan 8.280 nan 0.000 0.519 209 N N -0.599 117.833 118.700 -0.448 0.000 2.515 209 N HA -0.051 4.689 4.740 0.000 0.000 0.185 209 N C -0.471 174.534 175.510 -0.843 0.000 1.109 209 N CA 0.903 53.544 53.050 -0.682 0.000 0.903 209 N CB 0.122 38.096 38.487 -0.855 0.000 0.969 209 N HN 0.304 nan 8.380 nan 0.000 0.450 210 F N 0.286 120.029 119.950 -0.346 0.000 2.671 210 F HA 0.181 4.708 4.527 0.000 0.000 0.384 210 F C 1.183 177.026 175.800 0.071 0.000 1.351 210 F CA -0.922 56.964 58.000 -0.190 0.000 1.151 210 F CB -0.249 38.453 39.000 -0.497 0.000 1.147 210 F HN -0.088 nan 8.300 nan 0.000 0.513 211 N N 1.113 119.864 118.700 0.086 0.000 2.417 211 N HA -0.219 4.521 4.740 0.000 0.000 0.187 211 N C 0.922 176.543 175.510 0.186 0.000 1.027 211 N CA 1.348 54.463 53.050 0.109 0.000 0.891 211 N CB -0.025 38.465 38.487 0.006 0.000 0.956 211 N HN 0.397 nan 8.380 nan 0.000 0.442 212 K N -0.792 119.672 120.400 0.107 0.000 2.404 212 K HA 0.143 4.463 4.320 0.000 0.000 0.194 212 K C -0.368 175.780 176.600 -0.753 0.000 1.023 212 K CA 0.019 56.202 56.287 -0.174 0.000 1.094 212 K CB 0.209 32.537 32.500 -0.287 0.000 0.841 212 K HN 0.093 nan 8.250 nan 0.000 0.523 213 F N 0.678 120.414 119.950 -0.356 0.000 2.523 213 F HA 0.518 5.045 4.527 0.000 0.000 0.329 213 F C 0.173 175.737 175.800 -0.393 0.000 1.061 213 F CA -1.477 56.291 58.000 -0.387 0.000 0.967 213 F CB 1.146 40.075 39.000 -0.119 0.000 1.218 213 F HN -0.246 nan 8.300 nan 0.000 0.480 214 A N 0.860 123.599 122.820 -0.134 0.000 2.343 214 A HA 0.820 5.140 4.320 0.000 0.000 0.316 214 A C -0.968 176.582 177.584 -0.056 0.000 1.104 214 A CA -0.783 51.227 52.037 -0.046 0.000 0.768 214 A CB 0.779 19.615 19.000 -0.274 0.000 1.213 214 A HN 0.950 nan 8.150 nan 0.000 0.456 215 A N 2.974 125.807 122.820 0.021 0.000 2.302 215 A HA 0.625 4.945 4.320 0.000 0.000 0.295 215 A C 0.178 177.729 177.584 -0.055 0.000 1.235 215 A CA -0.285 51.767 52.037 0.025 0.000 0.876 215 A CB -0.550 18.556 19.000 0.177 0.000 1.133 215 A HN 1.430 nan 8.150 nan 0.000 0.533 216 I N -0.372 120.044 120.570 -0.257 0.000 3.170 216 I HA 0.906 5.076 4.170 0.000 0.000 0.312 216 I C -0.268 175.652 176.117 -0.328 0.000 1.085 216 I CA -0.852 60.048 61.300 -0.666 0.000 0.999 216 I CB 2.295 39.258 38.000 -1.728 0.000 1.233 216 I HN 0.461 nan 8.210 nan 0.000 0.467 217 S N -0.103 115.426 115.700 -0.285 0.000 2.540 217 S HA 0.462 4.933 4.470 0.000 0.000 0.275 217 S C -0.377 174.269 174.600 0.075 0.000 1.123 217 S CA -0.589 57.523 58.200 -0.146 0.000 0.907 217 S CB 1.137 64.285 63.200 -0.088 0.000 1.081 217 S HN 0.758 nan 8.310 nan 0.000 0.476 218 H N 3.076 122.194 119.070 0.080 0.000 2.537 218 H HA 0.288 4.845 4.556 0.000 0.000 0.295 218 H C 1.582 176.996 175.328 0.144 0.000 1.054 218 H CA 0.927 57.135 56.048 0.267 0.000 1.156 218 H CB 0.489 30.351 29.762 0.167 0.000 1.468 218 H HN 1.013 nan 8.280 nan 0.000 0.551 219 G N 0.456 109.185 108.800 -0.118 0.000 2.493 219 G HA2 -0.252 3.708 3.960 0.000 0.000 0.206 219 G HA3 -0.252 3.708 3.960 0.000 0.000 0.206 219 G C 0.811 175.442 174.900 -0.449 0.000 1.109 219 G CA -0.344 44.447 45.100 -0.515 0.000 0.689 219 G HN 0.164 nan 8.290 nan 0.000 0.516 220 K N 0.264 120.440 120.400 -0.374 0.000 2.343 220 K HA 0.333 4.653 4.320 0.000 0.000 0.250 220 K C 0.879 177.155 176.600 -0.540 0.000 1.087 220 K CA -0.037 56.016 56.287 -0.389 0.000 0.853 220 K CB 0.164 32.439 32.500 -0.376 0.000 1.133 220 K HN 0.252 nan 8.250 nan 0.000 0.509 221 R N 1.096 121.330 120.500 -0.443 0.000 2.893 221 R HA 0.046 4.386 4.340 0.000 0.000 0.317 221 R C -0.459 175.332 176.300 -0.847 0.000 1.239 221 R CA -0.008 55.788 56.100 -0.507 0.000 1.128 221 R CB -0.401 29.803 30.300 -0.160 0.000 1.377 221 R HN 0.638 nan 8.270 nan 0.000 0.583 222 H N -3.125 115.293 119.070 -1.086 0.000 2.985 222 H HA 0.386 4.942 4.556 0.000 0.000 0.360 222 H C -1.188 173.536 175.328 -1.007 0.000 1.221 222 H CA -0.958 54.528 56.048 -0.937 0.000 1.121 222 H CB 1.150 30.772 29.762 -0.233 0.000 1.854 222 H HN 0.006 nan 8.280 nan 0.000 0.551 223 W N 0.826 122.270 121.300 0.241 0.000 2.936 223 W HA 0.493 5.153 4.660 0.000 0.000 0.338 223 W C -0.354 176.227 176.519 0.103 0.000 1.121 223 W CA -0.726 56.692 57.345 0.122 0.000 1.209 223 W CB 2.694 32.292 29.460 0.229 0.000 1.420 223 W HN 0.402 nan 8.180 nan 0.000 0.516 224 R N 1.361 121.957 120.500 0.159 0.000 2.668 224 R HA 0.703 5.043 4.340 0.000 0.000 0.279 224 R C -0.685 175.607 176.300 -0.013 0.000 0.976 224 R CA -1.113 55.023 56.100 0.061 0.000 0.978 224 R CB 1.975 32.254 30.300 -0.036 0.000 1.133 224 R HN 0.340 nan 8.270 nan 0.000 0.484 225 L N 2.842 124.069 121.223 0.007 0.000 2.305 225 L HA 0.508 4.848 4.340 0.000 0.000 0.284 225 L C -0.508 176.475 176.870 0.188 0.000 1.013 225 L CA -0.847 53.998 54.840 0.007 0.000 0.819 225 L CB 1.792 43.736 42.059 -0.192 0.000 1.227 225 L HN 0.430 nan 8.230 nan 0.000 0.417 226 V N 1.520 121.534 119.914 0.166 0.000 3.040 226 V HA 0.532 4.652 4.120 0.000 0.000 0.312 226 V C -0.448 175.672 176.094 0.043 0.000 1.115 226 V CA -1.146 61.263 62.300 0.181 0.000 0.998 226 V CB 2.125 33.932 31.823 -0.027 0.000 1.042 226 V HN 0.366 nan 8.190 nan 0.000 0.433 227 L N 3.427 124.595 121.223 -0.091 0.000 2.485 227 L HA 0.285 4.625 4.340 0.000 0.000 0.275 227 L C 1.975 178.723 176.870 -0.204 0.000 1.207 227 L CA 0.529 55.143 54.840 -0.377 0.000 0.855 227 L CB -0.393 41.510 42.059 -0.260 0.000 1.114 227 L HN 0.844 nan 8.230 nan 0.000 0.485 228 H N 1.467 120.461 119.070 -0.126 0.000 2.390 228 H HA -0.132 4.425 4.556 0.000 0.000 0.298 228 H C 1.862 177.188 175.328 -0.003 0.000 1.106 228 H CA 1.689 57.705 56.048 -0.053 0.000 1.297 228 H CB -0.014 29.728 29.762 -0.034 0.000 1.375 228 H HN 0.708 nan 8.280 nan 0.000 0.509 229 S N 0.481 116.234 115.700 0.090 0.000 2.595 229 S HA -0.058 4.412 4.470 0.000 0.000 0.235 229 S C 1.376 176.026 174.600 0.084 0.000 0.974 229 S CA 0.571 58.813 58.200 0.070 0.000 0.942 229 S CB 0.124 63.340 63.200 0.026 0.000 0.766 229 S HN 0.365 nan 8.310 nan 0.000 0.536 230 Q N -0.316 119.549 119.800 0.108 0.000 2.185 230 Q HA 0.375 4.715 4.340 0.000 0.000 0.234 230 Q C 1.708 177.866 176.000 0.263 0.000 0.819 230 Q CA -0.154 55.746 55.803 0.163 0.000 0.961 230 Q CB -0.107 28.747 28.738 0.194 0.000 1.140 230 Q HN 0.458 nan 8.270 nan 0.000 0.492 231 L N 0.587 121.949 121.223 0.231 0.000 1.971 231 L HA -0.271 4.069 4.340 0.000 0.000 0.215 231 L C 2.446 179.553 176.870 0.396 0.000 1.072 231 L CA 1.694 56.717 54.840 0.305 0.000 0.758 231 L CB -0.418 41.780 42.059 0.233 0.000 0.889 231 L HN 0.260 nan 8.230 nan 0.000 0.433 232 M N -0.119 119.670 119.600 0.315 0.000 2.147 232 M HA -0.306 4.174 4.480 0.000 0.000 0.253 232 M C 2.357 178.860 176.300 0.338 0.000 1.075 232 M CA 2.454 57.954 55.300 0.333 0.000 1.085 232 M CB -0.516 32.236 32.600 0.253 0.000 1.305 232 M HN 0.201 nan 8.290 nan 0.000 0.409 233 S N -0.798 115.037 115.700 0.225 0.000 2.344 233 S HA -0.188 4.282 4.470 0.000 0.000 0.217 233 S C 1.865 176.555 174.600 0.151 0.000 1.033 233 S CA 1.405 59.674 58.200 0.115 0.000 1.017 233 S CB -0.997 62.202 63.200 -0.001 0.000 0.941 233 S HN 0.583 nan 8.310 nan 0.000 0.430 234 H N 1.547 120.775 119.070 0.263 0.000 2.431 234 H HA -0.110 4.446 4.556 0.000 0.000 0.297 234 H C 2.424 178.072 175.328 0.533 0.000 1.115 234 H CA 1.461 57.741 56.048 0.386 0.000 1.277 234 H CB -0.598 29.372 29.762 0.347 0.000 1.372 234 H HN 0.441 nan 8.280 nan 0.000 0.516 235 A N 1.086 124.290 122.820 0.639 0.000 1.855 235 A HA -0.180 4.140 4.320 0.000 0.000 0.215 235 A C 2.364 179.992 177.584 0.075 0.000 1.191 235 A CA 1.576 53.855 52.037 0.403 0.000 0.613 235 A CB -0.468 18.830 19.000 0.497 0.000 0.829 235 A HN 0.448 nan 8.150 nan 0.000 0.442 236 E N -0.781 119.320 120.200 -0.165 0.000 2.065 236 E HA -0.271 4.080 4.350 0.000 0.000 0.201 236 E C 2.338 178.752 176.600 -0.310 0.000 1.016 236 E CA 1.524 57.514 56.400 -0.682 0.000 0.818 236 E CB -0.254 29.192 29.700 -0.424 0.000 0.749 236 E HN 0.534 nan 8.360 nan 0.000 0.453 237 R N 0.683 121.135 120.500 -0.081 0.000 2.103 237 R HA -0.179 4.161 4.340 0.000 0.000 0.242 237 R C 2.202 178.507 176.300 0.009 0.000 1.142 237 R CA 1.116 57.201 56.100 -0.025 0.000 0.960 237 R CB -0.288 30.031 30.300 0.031 0.000 0.858 237 R HN 0.154 nan 8.270 nan 0.000 0.439 238 L N 1.183 122.480 121.223 0.123 0.000 2.622 238 L HA -0.056 4.285 4.340 0.000 0.000 0.233 238 L C 1.185 178.056 176.870 0.001 0.000 1.156 238 L CA 1.487 56.413 54.840 0.143 0.000 0.866 238 L CB -0.197 42.055 42.059 0.322 0.000 0.980 238 L HN 0.142 nan 8.230 nan 0.000 0.448 239 D N -0.749 119.599 120.400 -0.087 0.000 2.202 239 D HA -0.082 4.558 4.640 0.000 0.000 0.214 239 D C 2.200 178.446 176.300 -0.089 0.000 0.967 239 D CA 1.031 54.959 54.000 -0.120 0.000 0.871 239 D CB 0.184 40.807 40.800 -0.296 0.000 1.020 239 D HN 0.208 nan 8.370 nan 0.000 0.474 240 R N 0.214 120.650 120.500 -0.106 0.000 2.091 240 R HA -0.144 4.196 4.340 0.000 0.000 0.238 240 R C 2.173 178.450 176.300 -0.038 0.000 1.136 240 R CA 1.471 57.530 56.100 -0.069 0.000 0.959 240 R CB -0.241 30.016 30.300 -0.071 0.000 0.856 240 R HN 0.060 nan 8.270 nan 0.000 0.437 241 K N 1.551 121.933 120.400 -0.029 0.000 2.001 241 K HA -0.134 4.186 4.320 0.000 0.000 0.214 241 K C 1.837 178.437 176.600 0.000 0.000 1.050 241 K CA 1.623 57.904 56.287 -0.009 0.000 0.934 241 K CB -0.455 32.047 32.500 0.004 0.000 0.718 241 K HN 0.101 nan 8.250 nan 0.000 0.443 242 I N 0.683 121.253 120.570 -0.000 0.000 2.194 242 I HA -0.243 3.927 4.170 0.000 0.000 0.246 242 I C 0.861 176.974 176.117 -0.007 0.000 1.093 242 I CA 1.104 62.403 61.300 -0.002 0.000 1.355 242 I CB -0.201 37.783 38.000 -0.025 0.000 1.046 242 I HN 0.071 nan 8.210 nan 0.000 0.413 243 K N 1.192 121.583 120.400 -0.015 0.000 3.006 243 K HA 0.156 4.476 4.320 0.000 0.000 0.265 243 K C 0.425 177.019 176.600 -0.009 0.000 1.279 243 K CA 0.291 56.571 56.287 -0.012 0.000 1.229 243 K CB 0.140 32.629 32.500 -0.017 0.000 1.555 243 K HN 0.108 nan 8.250 nan 0.000 0.300 244 S N 0.363 116.061 115.700 -0.003 0.000 2.923 244 S HA 0.039 4.509 4.470 0.000 0.000 0.193 244 S C -0.704 173.898 174.600 0.004 0.000 0.775 244 S CA -0.337 57.863 58.200 -0.001 0.000 1.205 244 S CB 0.111 63.309 63.200 -0.004 0.000 1.330 244 S HN 0.233 nan 8.310 nan 0.000 0.555 245 D N 2.402 122.806 120.400 0.007 0.000 2.559 245 D HA 0.208 4.848 4.640 0.000 0.000 0.234 245 D C 0.549 176.855 176.300 0.009 0.000 1.226 245 D CA -0.153 53.854 54.000 0.011 0.000 0.830 245 D CB 0.574 41.385 40.800 0.018 0.000 1.028 245 D HN 0.687 nan 8.370 nan 0.000 0.492 255 D N 4.933 125.059 120.400 -0.458 0.000 2.408 255 D HA 0.179 4.819 4.640 0.000 0.000 0.261 255 D C 0.608 176.685 176.300 -0.372 0.000 1.190 255 D CA -0.201 53.624 54.000 -0.292 0.000 0.910 255 D CB 0.726 41.446 40.800 -0.133 0.000 1.097 255 D HN 0.618 nan 8.370 nan 0.000 0.522 256 D N 2.823 123.032 120.400 -0.317 0.000 2.144 256 D HA -0.053 4.587 4.640 0.000 0.000 0.199 256 D C 1.424 177.830 176.300 0.178 0.000 0.984 256 D CA 1.284 55.245 54.000 -0.064 0.000 0.834 256 D CB -0.004 40.911 40.800 0.191 0.000 0.955 256 D HN 0.641 nan 8.370 nan 0.000 0.465 257 G N 0.407 109.280 108.800 0.121 0.000 2.192 257 G HA2 -0.232 3.728 3.960 0.000 0.000 0.193 257 G HA3 -0.232 3.728 3.960 0.000 0.000 0.193 257 G C 0.334 175.298 174.900 0.108 0.000 0.999 257 G CA 0.287 45.494 45.100 0.179 0.000 0.659 257 G HN 0.251 nan 8.290 nan 0.000 0.503 258 D N -0.880 119.564 120.400 0.072 0.000 2.978 258 D HA -0.161 4.479 4.640 0.000 0.000 0.205 258 D C 1.104 177.361 176.300 -0.071 0.000 1.093 258 D CA 1.462 55.473 54.000 0.017 0.000 1.006 258 D CB -0.913 39.901 40.800 0.024 0.000 1.116 258 D HN 0.510 nan 8.370 nan 0.000 0.419 259 M N 0.398 119.900 119.600 -0.162 0.000 2.286 259 M HA 0.058 4.538 4.480 0.000 0.000 0.365 259 M C 1.931 177.936 176.300 -0.493 0.000 1.443 259 M CA 0.676 55.717 55.300 -0.432 0.000 0.951 259 M CB 0.140 32.107 32.600 -1.054 0.000 1.961 259 M HN 0.116 nan 8.290 nan 0.000 0.468 260 A N 4.814 127.487 122.820 -0.245 0.000 2.084 260 A HA -0.182 4.138 4.320 0.000 0.000 0.221 260 A C 1.448 178.952 177.584 -0.133 0.000 1.161 260 A CA 1.780 53.744 52.037 -0.122 0.000 0.653 260 A CB -0.859 18.146 19.000 0.007 0.000 0.802 260 A HN 0.851 nan 8.150 nan 0.000 0.457 261 F N -1.421 118.438 119.950 -0.151 0.000 2.797 261 F HA 0.412 4.939 4.527 0.000 0.000 0.302 261 F C 0.330 176.038 175.800 -0.153 0.000 1.130 261 F CA -0.821 57.056 58.000 -0.205 0.000 1.387 261 F CB -0.903 37.883 39.000 -0.357 0.000 1.107 261 F HN -0.150 nan 8.300 nan 0.000 0.577 262 V N 2.984 122.627 119.914 -0.451 0.000 2.585 262 V HA -0.109 4.011 4.120 0.000 0.000 0.296 262 V C 0.738 176.861 176.094 0.048 0.000 1.035 262 V CA -0.410 61.791 62.300 -0.164 0.000 1.084 262 V CB -0.157 31.597 31.823 -0.115 0.000 0.953 262 V HN 0.356 nan 8.190 nan 0.000 0.483 263 H N 9.107 128.210 119.070 0.056 0.000 3.091 263 H HA 0.028 4.584 4.556 0.000 0.000 0.289 263 H C -1.340 174.089 175.328 0.169 0.000 0.995 263 H CA -1.250 54.869 56.048 0.119 0.000 1.461 263 H CB 1.376 31.226 29.762 0.147 0.000 1.510 263 H HN 0.455 nan 8.280 nan 0.000 0.546 264 P HA -0.171 nan 4.420 nan 0.000 0.216 264 P C 1.440 178.733 177.300 -0.011 0.000 1.154 264 P CA 1.766 64.809 63.100 -0.096 0.000 0.865 264 P CB -0.089 31.515 31.700 -0.160 0.000 0.789 265 G N -0.666 108.111 108.800 -0.038 0.000 2.418 265 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 265 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 265 G C 1.598 176.661 174.900 0.271 0.000 1.158 265 G CA 0.467 45.666 45.100 0.166 0.000 0.771 265 G HN 0.271 nan 8.290 nan 0.000 0.545 266 W N 2.006 123.507 121.300 0.335 0.000 2.354 266 W HA -0.141 4.520 4.660 0.000 0.000 0.315 266 W C 2.433 179.019 176.519 0.112 0.000 1.206 266 W CA 2.015 59.480 57.345 0.201 0.000 1.290 266 W CB -0.266 29.327 29.460 0.220 0.000 1.152 266 W HN 0.246 nan 8.180 nan 0.000 0.489 267 K N 0.448 121.045 120.400 0.328 0.000 2.044 267 K HA -0.208 4.112 4.320 0.000 0.000 0.210 267 K C 1.966 178.566 176.600 -0.001 0.000 1.049 267 K CA 3.119 59.512 56.287 0.177 0.000 0.927 267 K CB -0.923 31.678 32.500 0.169 0.000 0.713 267 K HN 0.028 nan 8.250 nan 0.000 0.443 268 T N -0.094 114.452 114.554 -0.012 0.000 2.812 268 T HA -0.138 4.212 4.350 0.000 0.000 0.264 268 T C 2.016 176.639 174.700 -0.130 0.000 1.042 268 T CA 1.187 63.248 62.100 -0.064 0.000 1.140 268 T CB -0.783 68.051 68.868 -0.056 0.000 0.870 268 T HN 0.515 nan 8.240 nan 0.000 0.445 269 C N 1.991 121.195 119.300 -0.160 0.000 2.393 269 C HA -0.097 4.363 4.460 0.000 0.000 0.276 269 C C 2.512 177.328 174.990 -0.290 0.000 1.215 269 C CA 0.416 59.300 59.018 -0.223 0.000 1.743 269 C CB -1.456 26.146 27.740 -0.230 0.000 2.044 269 C HN 0.437 nan 8.230 nan 0.000 0.464 270 I N 1.716 122.014 120.570 -0.453 0.000 2.286 270 I HA -0.054 4.117 4.170 0.000 0.000 0.248 270 I C 2.814 178.709 176.117 -0.371 0.000 1.115 270 I CA 1.831 62.813 61.300 -0.529 0.000 1.392 270 I CB -2.177 35.337 38.000 -0.810 0.000 1.065 270 I HN 0.569 nan 8.210 nan 0.000 0.418 271 G N 0.650 109.294 108.800 -0.260 0.000 2.514 271 G HA2 -0.299 3.661 3.960 0.000 0.000 0.217 271 G HA3 -0.299 3.661 3.960 0.000 0.000 0.217 271 G C 1.539 176.354 174.900 -0.141 0.000 1.198 271 G CA 0.695 45.699 45.100 -0.162 0.000 0.780 271 G HN 0.450 nan 8.290 nan 0.000 0.565 272 Q N -0.093 119.627 119.800 -0.134 0.000 2.061 272 Q HA -0.048 4.292 4.340 0.000 0.000 0.204 272 Q C 2.719 178.658 176.000 -0.101 0.000 0.984 272 Q CA 1.178 56.917 55.803 -0.107 0.000 0.846 272 Q CB -0.354 28.317 28.738 -0.111 0.000 0.902 272 Q HN 0.461 nan 8.270 nan 0.000 0.421 273 L N -0.098 121.050 121.223 -0.125 0.000 2.012 273 L HA -0.241 4.099 4.340 0.000 0.000 0.210 273 L C 2.408 179.223 176.870 -0.091 0.000 1.073 273 L CA 0.835 55.619 54.840 -0.093 0.000 0.748 273 L CB -0.517 41.478 42.059 -0.107 0.000 0.891 273 L HN 0.378 nan 8.230 nan 0.000 0.431 274 C N 0.212 119.434 119.300 -0.129 0.000 2.460 274 C HA -0.029 4.431 4.460 0.000 0.000 0.291 274 C C 2.039 176.995 174.990 -0.056 0.000 1.493 274 C CA 0.865 59.825 59.018 -0.096 0.000 1.748 274 C CB -1.771 25.898 27.740 -0.119 0.000 1.656 274 C HN 0.680 nan 8.230 nan 0.000 0.576 275 G N -1.444 107.322 108.800 -0.056 0.000 3.651 275 G HA2 0.446 4.406 3.960 0.000 0.000 0.279 275 G HA3 0.446 4.406 3.960 0.000 0.000 0.279 275 G C 1.110 175.992 174.900 -0.031 0.000 1.024 275 G CA 0.652 45.730 45.100 -0.038 0.000 0.813 275 G HN 0.647 nan 8.290 nan 0.000 0.518 276 G N 0.024 108.806 108.800 -0.029 0.000 2.284 276 G HA2 -0.294 3.666 3.960 0.000 0.000 0.230 276 G HA3 -0.294 3.666 3.960 0.000 0.000 0.230 276 G C 0.668 175.557 174.900 -0.018 0.000 1.021 276 G CA 0.225 45.313 45.100 -0.019 0.000 0.619 276 G HN 0.675 nan 8.290 nan 0.000 0.510 277 T N 2.063 116.600 114.554 -0.029 0.000 2.939 277 T HA 0.369 4.719 4.350 0.000 0.000 0.312 277 T C 0.824 175.517 174.700 -0.012 0.000 1.064 277 T CA 1.310 63.392 62.100 -0.031 0.000 1.136 277 T CB 1.001 69.837 68.868 -0.053 0.000 1.035 277 T HN 0.616 nan 8.240 nan 0.000 0.538 278 T N 1.919 116.470 114.554 -0.005 0.000 2.899 278 T HA 0.187 4.537 4.350 0.000 0.000 0.295 278 T C 1.072 175.799 174.700 0.045 0.000 1.033 278 T CA -0.666 61.452 62.100 0.031 0.000 1.084 278 T CB 0.071 68.954 68.868 0.026 0.000 0.979 278 T HN 0.498 nan 8.240 nan 0.000 0.532 279 F N 2.979 122.904 119.950 -0.040 0.000 2.134 279 F HA -0.059 4.468 4.527 0.000 0.000 0.299 279 F C 2.316 178.099 175.800 -0.029 0.000 1.097 279 F CA 1.866 59.841 58.000 -0.043 0.000 1.264 279 F CB -0.138 38.844 39.000 -0.030 0.000 1.001 279 F HN 0.759 nan 8.300 nan 0.000 0.479 280 E N -0.342 119.850 120.200 -0.014 0.000 2.463 280 E HA -0.125 4.225 4.350 0.000 0.000 0.201 280 E C 2.072 178.584 176.600 -0.145 0.000 1.045 280 E CA 1.064 57.411 56.400 -0.087 0.000 0.872 280 E CB -0.913 28.804 29.700 0.029 0.000 0.797 280 E HN 0.431 nan 8.360 nan 0.000 0.538 281 V N 0.417 120.237 119.914 -0.157 0.000 3.151 281 V HA 0.154 4.275 4.120 0.000 0.000 0.241 281 V C 2.128 178.104 176.094 -0.196 0.000 1.173 281 V CA 0.984 63.203 62.300 -0.136 0.000 1.154 281 V CB 0.335 32.108 31.823 -0.083 0.000 0.898 281 V HN 0.322 nan 8.190 nan 0.000 0.473 282 A N 1.191 123.862 122.820 -0.249 0.000 2.021 282 A HA -0.095 4.225 4.320 0.000 0.000 0.216 282 A C 2.124 179.479 177.584 -0.383 0.000 1.163 282 A CA 1.298 53.174 52.037 -0.268 0.000 0.676 282 A CB -0.328 18.551 19.000 -0.203 0.000 0.818 282 A HN 0.654 nan 8.150 nan 0.000 0.453 283 K N -0.669 119.360 120.400 -0.619 0.000 2.286 283 K HA -0.140 4.180 4.320 0.000 0.000 0.203 283 K C 1.513 177.870 176.600 -0.406 0.000 1.045 283 K CA 1.821 57.730 56.287 -0.629 0.000 0.935 283 K CB -0.865 31.093 32.500 -0.904 0.000 0.737 283 K HN 0.198 nan 8.250 nan 0.000 0.460 284 T N 1.347 115.663 114.554 -0.396 0.000 2.720 284 T HA -0.109 4.241 4.350 0.000 0.000 0.268 284 T C 1.915 176.154 174.700 -0.767 0.000 1.037 284 T CA 1.834 63.611 62.100 -0.539 0.000 1.144 284 T CB -0.271 68.427 68.868 -0.283 0.000 0.864 284 T HN 0.382 nan 8.240 nan 0.000 0.444 285 S N 1.361 116.802 115.700 -0.431 0.000 2.442 285 S HA 0.020 4.490 4.470 0.000 0.000 0.236 285 S C 1.967 176.418 174.600 -0.250 0.000 1.007 285 S CA 0.602 58.618 58.200 -0.308 0.000 0.965 285 S CB -0.501 62.586 63.200 -0.187 0.000 0.773 285 S HN 0.397 nan 8.310 nan 0.000 0.504 286 L N 0.373 121.455 121.223 -0.236 0.000 2.043 286 L HA -0.202 4.138 4.340 0.000 0.000 0.212 286 L C 2.233 179.185 176.870 0.137 0.000 1.075 286 L CA 1.648 56.508 54.840 0.034 0.000 0.752 286 L CB -0.625 41.496 42.059 0.102 0.000 0.891 286 L HN 0.595 nan 8.230 nan 0.000 0.432 287 Y N -4.431 115.932 120.300 0.105 0.000 2.467 287 Y HA 0.335 4.885 4.550 0.000 0.000 0.250 287 Y C 2.039 177.960 175.900 0.035 0.000 1.155 287 Y CA -0.237 57.910 58.100 0.079 0.000 1.249 287 Y CB -0.666 37.819 38.460 0.042 0.000 1.146 287 Y HN -0.083 nan 8.280 nan 0.000 0.524 288 S N 0.419 116.058 115.700 -0.101 0.000 2.478 288 S HA 0.181 4.652 4.470 0.000 0.000 0.222 288 S C 0.323 174.911 174.600 -0.019 0.000 1.008 288 S CA 0.120 58.297 58.200 -0.039 0.000 0.928 288 S CB -0.086 63.021 63.200 -0.154 0.000 0.781 288 S HN 0.177 nan 8.310 nan 0.000 0.518 289 I N 2.533 123.083 120.570 -0.033 0.000 2.353 289 I HA 0.220 4.391 4.170 0.000 0.000 0.293 289 I C 0.097 176.182 176.117 -0.053 0.000 0.992 289 I CA -0.484 60.788 61.300 -0.047 0.000 1.268 289 I CB 0.934 38.894 38.000 -0.068 0.000 1.387 289 I HN -0.122 nan 8.210 nan 0.000 0.478 290 K N 6.637 127.012 120.400 -0.041 0.000 2.174 290 K HA 0.460 4.780 4.320 0.000 0.000 0.275 290 K C -2.261 174.305 176.600 -0.057 0.000 1.015 290 K CA -1.521 54.743 56.287 -0.039 0.000 0.933 290 K CB 0.138 32.625 32.500 -0.021 0.000 1.025 290 K HN 0.284 nan 8.250 nan 0.000 0.463 291 P HA -0.055 nan 4.420 nan 0.000 0.269 291 P C -0.510 176.769 177.300 -0.035 0.000 1.215 291 P CA -0.321 62.745 63.100 -0.056 0.000 0.780 291 P CB 0.509 32.189 31.700 -0.034 0.000 0.898 292 S N 1.008 116.689 115.700 -0.032 0.000 2.573 292 S HA 0.068 4.538 4.470 0.000 0.000 0.277 292 S C 0.830 175.423 174.600 -0.013 0.000 1.346 292 S CA -0.230 57.957 58.200 -0.021 0.000 1.034 292 S CB 0.478 63.667 63.200 -0.018 0.000 0.879 292 S HN 0.328 nan 8.310 nan 0.000 0.528 293 K N 0.924 121.318 120.400 -0.009 0.000 2.432 293 K HA -0.018 4.302 4.320 0.000 0.000 0.196 293 K C 1.683 178.282 176.600 -0.002 0.000 1.038 293 K CA 0.992 57.275 56.287 -0.005 0.000 0.986 293 K CB -0.414 32.083 32.500 -0.005 0.000 0.782 293 K HN 0.715 nan 8.250 nan 0.000 0.485 294 T N 0.580 115.133 114.554 -0.002 0.000 2.904 294 T HA -0.062 4.288 4.350 0.000 0.000 0.267 294 T C 1.931 176.633 174.700 0.004 0.000 1.059 294 T CA 0.883 62.984 62.100 0.001 0.000 1.137 294 T CB 0.052 68.921 68.868 0.002 0.000 0.879 294 T HN -0.036 nan 8.240 nan 0.000 0.467 295 V N 0.808 120.722 119.914 0.001 0.000 2.878 295 V HA 0.111 4.231 4.120 0.000 0.000 0.250 295 V C 2.490 178.586 176.094 0.003 0.000 1.075 295 V CA 0.837 63.138 62.300 0.002 0.000 1.096 295 V CB -0.449 31.372 31.823 -0.002 0.000 0.724 295 V HN 0.274 nan 8.190 nan 0.000 0.467 296 R N 0.096 120.598 120.500 0.002 0.000 2.115 296 R HA -0.106 4.234 4.340 0.000 0.000 0.226 296 R C 2.215 178.518 176.300 0.005 0.000 1.100 296 R CA 1.689 57.792 56.100 0.006 0.000 0.980 296 R CB -0.124 30.178 30.300 0.004 0.000 0.875 296 R HN 0.478 nan 8.270 nan 0.000 0.445 297 T N 0.132 114.687 114.554 0.002 0.000 2.896 297 T HA 0.028 4.378 4.350 0.000 0.000 0.263 297 T C 1.679 176.377 174.700 -0.003 0.000 1.050 297 T CA 1.003 63.103 62.100 -0.000 0.000 1.140 297 T CB 0.018 68.886 68.868 0.000 0.000 0.877 297 T HN 0.351 nan 8.240 nan 0.000 0.457 298 A N 1.122 123.943 122.820 0.000 0.000 1.969 298 A HA -0.069 4.251 4.320 0.000 0.000 0.218 298 A C 2.484 180.061 177.584 -0.011 0.000 1.169 298 A CA 1.723 53.761 52.037 0.000 0.000 0.635 298 A CB -0.996 18.010 19.000 0.011 0.000 0.810 298 A HN 0.422 nan 8.150 nan 0.000 0.445 299 T N 0.778 115.329 114.554 -0.005 0.000 2.770 299 T HA -0.098 4.253 4.350 0.000 0.000 0.263 299 T C 1.781 176.466 174.700 -0.024 0.000 1.039 299 T CA 1.357 63.456 62.100 -0.001 0.000 1.142 299 T CB -0.358 68.532 68.868 0.036 0.000 0.868 299 T HN 0.528 nan 8.240 nan 0.000 0.435 300 N N 1.199 119.893 118.700 -0.010 0.000 2.289 300 N HA -0.072 4.668 4.740 0.000 0.000 0.184 300 N C 1.789 177.269 175.510 -0.050 0.000 1.016 300 N CA 0.835 53.876 53.050 -0.016 0.000 0.872 300 N CB -0.194 38.291 38.487 -0.003 0.000 0.973 300 N HN 0.246 nan 8.380 nan 0.000 0.433 301 K N 1.708 122.078 120.400 -0.050 0.000 2.026 301 K HA 0.076 4.396 4.320 0.000 0.000 0.208 301 K C 1.936 178.477 176.600 -0.098 0.000 1.048 301 K CA 0.779 57.033 56.287 -0.054 0.000 0.929 301 K CB -0.423 32.058 32.500 -0.032 0.000 0.713 301 K HN 0.100 nan 8.250 nan 0.000 0.439 302 I N 0.722 121.203 120.570 -0.148 0.000 2.208 302 I HA -0.287 3.884 4.170 0.000 0.000 0.245 302 I C 2.517 178.412 176.117 -0.370 0.000 1.097 302 I CA 1.617 62.765 61.300 -0.252 0.000 1.363 302 I CB -0.342 37.441 38.000 -0.361 0.000 1.051 302 I HN 0.425 nan 8.210 nan 0.000 0.413 303 E N 1.032 121.001 120.200 -0.385 0.000 2.017 303 E HA -0.231 4.119 4.350 0.000 0.000 0.193 303 E C 2.282 178.804 176.600 -0.130 0.000 0.997 303 E CA 1.978 58.201 56.400 -0.294 0.000 0.804 303 E CB 0.033 29.675 29.700 -0.097 0.000 0.757 303 E HN 0.514 nan 8.360 nan 0.000 0.448 304 S N 0.330 115.981 115.700 -0.083 0.000 2.447 304 S HA -0.126 4.344 4.470 0.000 0.000 0.233 304 S C 1.447 176.018 174.600 -0.048 0.000 1.006 304 S CA 1.158 59.330 58.200 -0.046 0.000 0.957 304 S CB -0.085 63.097 63.200 -0.030 0.000 0.773 304 S HN 0.199 nan 8.310 nan 0.000 0.507 305 D N 1.689 122.048 120.400 -0.068 0.000 2.149 305 D HA 0.101 4.741 4.640 0.000 0.000 0.201 305 D C 1.851 178.123 176.300 -0.048 0.000 0.972 305 D CA 0.663 54.633 54.000 -0.051 0.000 0.835 305 D CB -0.310 40.458 40.800 -0.054 0.000 0.966 305 D HN 0.358 nan 8.370 nan 0.000 0.476 306 L N 0.293 121.472 121.223 -0.074 0.000 2.056 306 L HA -0.076 4.264 4.340 0.000 0.000 0.207 306 L C 2.374 179.232 176.870 -0.020 0.000 1.078 306 L CA 0.629 55.440 54.840 -0.048 0.000 0.749 306 L CB -0.110 41.906 42.059 -0.072 0.000 0.901 306 L HN 0.022 nan 8.230 nan 0.000 0.433 307 I N -1.582 118.976 120.570 -0.021 0.000 2.202 307 I HA -0.200 3.970 4.170 0.000 0.000 0.242 307 I C 1.423 177.536 176.117 -0.006 0.000 1.091 307 I CA 0.837 62.133 61.300 -0.006 0.000 1.368 307 I CB -0.114 37.884 38.000 -0.004 0.000 1.058 307 I HN 0.057 nan 8.210 nan 0.000 0.410 308 S N 2.014 117.707 115.700 -0.012 0.000 2.695 308 S HA 0.604 5.074 4.470 0.000 0.000 0.275 308 S C -0.442 174.153 174.600 -0.008 0.000 1.203 308 S CA -0.325 57.870 58.200 -0.008 0.000 1.061 308 S CB -0.282 62.912 63.200 -0.009 0.000 1.152 308 S HN 0.268 nan 8.310 nan 0.000 0.495 309 M N 0.000 119.597 119.600 -0.005 0.000 2.572 309 M HA 0.000 4.480 4.480 0.000 0.000 0.227 309 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 309 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 309 M HN 0.000 nan 8.290 nan 0.000 0.411