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 3n99_1_P DATA FIRST_RESID -1 DATA SEQUENCE GHMRTNKDRL VRISVVGEIA PAKMRSPYSV TTEGTVRVIP VLGGITYNVK DATA SEQUENCE VGDSAYGWAG DHVEPGVSVM ARRKEEEIPL MTLSCIGNEV IVMSGDAKGS DATA SEQUENCE RGFVTGKHGG VNHVLVHFEE EVLGKLMVGD KILIKAWGQG LKLLDHPDVK DATA SEQUENCE VMNIDPDLFE KLGIQEKNGK IHVPVVAKIP AHMMGSGIGA SSSASTDYDI DATA SEQUENCE MASNPEDLGV ADLKLGDIVA IQDHDNSYGV GKYRKGAVSI GVVVHSACVS DATA SEQUENCE AGHGPGVVVI MTGDESKILP EEVERANISD YL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.566 174.900 -0.557 0.000 0.946 -1 G CA 0.000 44.889 45.100 -0.352 0.000 0.502 0 H N -0.332 118.747 119.070 0.016 0.000 2.865 0 H HA 0.506 5.062 4.556 0.000 0.000 0.372 0 H C 0.211 175.575 175.328 0.060 0.000 1.173 0 H CA -0.623 55.442 56.048 0.028 0.000 1.147 0 H CB 1.744 31.527 29.762 0.035 0.000 1.805 0 H HN 0.445 nan 8.280 nan 0.000 0.553 1 M N 1.453 121.198 119.600 0.242 0.000 2.251 1 M HA 0.052 4.532 4.480 0.000 0.000 0.343 1 M C 0.844 177.249 176.300 0.176 0.000 1.245 1 M CA 0.561 55.987 55.300 0.210 0.000 1.061 1 M CB 0.398 33.151 32.600 0.255 0.000 1.723 1 M HN 0.196 nan 8.290 nan 0.000 0.449 2 R N 2.054 122.631 120.500 0.129 0.000 2.484 2 R HA 0.084 4.424 4.340 0.000 0.000 0.293 2 R C 0.130 176.472 176.300 0.070 0.000 1.023 2 R CA 0.472 56.622 56.100 0.084 0.000 1.037 2 R CB 0.149 30.478 30.300 0.047 0.000 0.951 2 R HN 0.760 nan 8.270 nan 0.000 0.418 3 T N -0.986 113.595 114.554 0.046 0.000 2.887 3 T HA 0.185 4.535 4.350 0.000 0.000 0.292 3 T C 0.422 175.122 174.700 -0.000 0.000 1.087 3 T CA -1.085 61.017 62.100 0.003 0.000 1.009 3 T CB 1.395 70.239 68.868 -0.041 0.000 1.203 3 T HN 0.577 nan 8.240 nan 0.000 0.518 4 N N 0.200 118.886 118.700 -0.023 0.000 2.346 4 N HA 0.030 4.770 4.740 0.000 0.000 0.225 4 N C 1.107 176.618 175.510 0.003 0.000 1.144 4 N CA -0.442 52.604 53.050 -0.007 0.000 0.837 4 N CB -0.194 38.284 38.487 -0.015 0.000 1.069 4 N HN 0.930 nan 8.380 nan 0.000 0.487 5 K N -0.064 120.336 120.400 0.001 0.000 2.152 5 K HA -0.150 4.170 4.320 0.000 0.000 0.206 5 K C 0.221 176.916 176.600 0.158 0.000 1.048 5 K CA 1.449 57.756 56.287 0.034 0.000 0.933 5 K CB -0.050 32.460 32.500 0.017 0.000 0.721 5 K HN -0.095 nan 8.250 nan 0.000 0.447 6 D N 0.992 121.466 120.400 0.123 0.000 2.312 6 D HA -0.054 4.586 4.640 0.000 0.000 0.211 6 D C 1.439 177.804 176.300 0.107 0.000 0.964 6 D CA 0.784 54.860 54.000 0.126 0.000 0.877 6 D CB 0.052 40.903 40.800 0.084 0.000 0.924 6 D HN 0.344 nan 8.370 nan 0.000 0.515 7 R N -0.219 120.333 120.500 0.086 0.000 2.310 7 R HA 0.206 4.546 4.340 0.000 0.000 0.202 7 R C 0.470 176.824 176.300 0.090 0.000 0.933 7 R CA -0.089 56.053 56.100 0.070 0.000 1.054 7 R CB 0.324 30.648 30.300 0.042 0.000 0.985 7 R HN 0.112 nan 8.270 nan 0.000 0.489 8 L N 1.087 122.396 121.223 0.144 0.000 2.395 8 L HA 0.197 4.537 4.340 0.000 0.000 0.269 8 L C 0.088 177.096 176.870 0.230 0.000 1.133 8 L CA -0.594 54.348 54.840 0.170 0.000 0.812 8 L CB 1.203 43.356 42.059 0.156 0.000 1.125 8 L HN -0.192 nan 8.230 nan 0.000 0.452 9 V N 2.964 122.987 119.914 0.181 0.000 2.432 9 V HA 0.292 4.412 4.120 0.000 0.000 0.275 9 V C 0.250 176.473 176.094 0.215 0.000 1.043 9 V CA -0.480 61.909 62.300 0.147 0.000 0.925 9 V CB 1.205 33.081 31.823 0.089 0.000 0.985 9 V HN 0.670 nan 8.190 nan 0.000 0.466 10 R N 5.060 125.633 120.500 0.121 0.000 2.255 10 R HA 0.748 5.088 4.340 0.000 0.000 0.326 10 R C -1.172 175.144 176.300 0.027 0.000 0.986 10 R CA -0.380 55.753 56.100 0.055 0.000 0.847 10 R CB 1.019 31.169 30.300 -0.251 0.000 1.111 10 R HN 0.793 nan 8.270 nan 0.000 0.452 11 I N 2.891 123.495 120.570 0.057 0.000 2.802 11 I HA 0.256 4.426 4.170 0.000 0.000 0.298 11 I C -0.690 175.449 176.117 0.037 0.000 1.176 11 I CA -0.706 60.617 61.300 0.039 0.000 1.025 11 I CB 2.453 40.481 38.000 0.048 0.000 1.243 11 I HN 0.864 nan 8.210 nan 0.000 0.424 12 S N 6.084 121.798 115.700 0.023 0.000 2.481 12 S HA 0.398 4.868 4.470 0.000 0.000 0.282 12 S C -0.602 174.015 174.600 0.029 0.000 1.243 12 S CA -0.519 57.694 58.200 0.022 0.000 1.078 12 S CB 0.614 63.821 63.200 0.012 0.000 0.916 12 S HN 0.367 nan 8.310 nan 0.000 0.495 13 V N 4.991 124.926 119.914 0.036 0.000 2.417 13 V HA 0.522 4.642 4.120 0.000 0.000 0.291 13 V C -0.019 176.095 176.094 0.033 0.000 1.024 13 V CA -0.746 61.577 62.300 0.037 0.000 0.861 13 V CB 1.640 33.492 31.823 0.047 0.000 0.985 13 V HN 0.855 nan 8.190 nan 0.000 0.436 14 V N 4.968 124.898 119.914 0.027 0.000 2.630 14 V HA 1.039 5.159 4.120 0.000 0.000 0.305 14 V C 0.383 176.491 176.094 0.022 0.000 1.046 14 V CA 0.650 62.963 62.300 0.022 0.000 0.934 14 V CB 1.664 33.497 31.823 0.015 0.000 1.003 14 V HN 1.042 nan 8.190 nan 0.000 0.451 15 G N 4.510 113.321 108.800 0.019 0.000 2.634 15 G HA2 0.662 4.622 3.960 0.000 0.000 0.309 15 G HA3 0.662 4.622 3.960 0.000 0.000 0.309 15 G C -1.458 173.443 174.900 0.002 0.000 1.299 15 G CA -0.163 44.945 45.100 0.012 0.000 0.798 15 G HN 0.937 nan 8.290 nan 0.000 0.490 16 E N -1.189 119.004 120.200 -0.012 0.000 2.408 16 E HA 0.576 4.926 4.350 0.000 0.000 0.275 16 E C -0.997 175.574 176.600 -0.047 0.000 0.935 16 E CA -1.037 55.348 56.400 -0.024 0.000 0.775 16 E CB 2.236 31.921 29.700 -0.025 0.000 1.277 16 E HN 0.411 nan 8.360 nan 0.000 0.455 17 I N 1.700 122.238 120.570 -0.053 0.000 2.587 17 I HA 0.169 4.339 4.170 0.000 0.000 0.284 17 I C 0.427 176.483 176.117 -0.101 0.000 1.134 17 I CA -0.105 61.148 61.300 -0.078 0.000 1.410 17 I CB 0.624 38.578 38.000 -0.075 0.000 1.392 17 I HN 0.608 nan 8.210 nan 0.000 0.545 18 A N 9.902 132.622 122.820 -0.167 0.000 2.371 18 A HA 0.537 4.857 4.320 0.000 0.000 0.257 18 A C -2.174 175.339 177.584 -0.119 0.000 1.089 18 A CA -1.304 50.621 52.037 -0.187 0.000 0.794 18 A CB -0.108 18.629 19.000 -0.438 0.000 1.029 18 A HN 0.472 nan 8.150 nan 0.000 0.488 19 P HA 0.262 nan 4.420 nan 0.000 0.272 19 P C -0.142 177.151 177.300 -0.011 0.000 1.240 19 P CA -0.022 63.060 63.100 -0.030 0.000 0.791 19 P CB 0.540 32.233 31.700 -0.011 0.000 0.978 20 A N 2.436 125.254 122.820 -0.005 0.000 2.546 20 A HA 0.111 4.432 4.320 0.000 0.000 0.243 20 A C 0.334 177.931 177.584 0.021 0.000 1.063 20 A CA 0.415 52.459 52.037 0.011 0.000 0.757 20 A CB -0.630 18.374 19.000 0.006 0.000 0.991 20 A HN 0.430 nan 8.150 nan 0.000 0.503 21 K N 1.839 122.259 120.400 0.034 0.000 2.259 21 K HA 0.738 5.058 4.320 0.000 0.000 0.252 21 K C -1.030 175.566 176.600 -0.006 0.000 0.936 21 K CA -0.213 56.085 56.287 0.019 0.000 0.810 21 K CB 2.034 34.554 32.500 0.034 0.000 1.143 21 K HN 0.798 nan 8.250 nan 0.000 0.427 22 M N 1.979 121.569 119.600 -0.017 0.000 2.322 22 M HA 0.333 4.813 4.480 0.000 0.000 0.285 22 M C 0.199 176.482 176.300 -0.027 0.000 1.119 22 M CA -0.538 54.746 55.300 -0.026 0.000 0.953 22 M CB 2.500 35.085 32.600 -0.025 0.000 1.701 22 M HN 0.446 nan 8.290 nan 0.000 0.479 23 R N 0.272 120.754 120.500 -0.031 0.000 2.280 23 R HA 0.238 4.578 4.340 0.000 0.000 0.195 23 R C 0.358 176.651 176.300 -0.011 0.000 0.935 23 R CA 0.258 56.344 56.100 -0.023 0.000 1.033 23 R CB 0.745 31.029 30.300 -0.028 0.000 0.964 23 R HN 0.653 nan 8.270 nan 0.000 0.489 24 S N -0.835 114.858 115.700 -0.011 0.000 2.570 24 S HA 0.301 4.771 4.470 0.000 0.000 0.270 24 S C -2.230 172.338 174.600 -0.052 0.000 1.149 24 S CA -1.477 56.719 58.200 -0.006 0.000 0.837 24 S CB 1.898 65.131 63.200 0.054 0.000 1.124 24 S HN -0.168 nan 8.310 nan 0.000 0.465 25 P HA 0.018 nan 4.420 nan 0.000 0.220 25 P C -0.301 176.850 177.300 -0.248 0.000 1.148 25 P CA 1.052 63.991 63.100 -0.268 0.000 0.803 25 P CB -0.168 31.246 31.700 -0.476 0.000 0.782 26 Y N -0.014 120.291 120.300 0.008 0.000 2.310 26 Y HA 0.338 4.888 4.550 0.000 0.000 0.326 26 Y C 0.992 176.898 175.900 0.009 0.000 1.151 26 Y CA -0.653 57.454 58.100 0.011 0.000 1.195 26 Y CB 0.944 39.411 38.460 0.012 0.000 1.210 26 Y HN -0.242 nan 8.280 nan 0.000 0.483 27 S N 2.073 117.892 115.700 0.198 0.000 2.437 27 S HA 0.496 4.966 4.470 0.000 0.000 0.305 27 S C -0.699 173.962 174.600 0.102 0.000 1.109 27 S CA -0.841 57.429 58.200 0.118 0.000 1.099 27 S CB 0.927 64.183 63.200 0.093 0.000 1.004 27 S HN 0.350 nan 8.310 nan 0.000 0.475 28 V N 4.143 124.100 119.914 0.071 0.000 2.432 28 V HA 0.329 4.449 4.120 0.000 0.000 0.271 28 V C 1.025 177.150 176.094 0.052 0.000 1.046 28 V CA -0.686 61.642 62.300 0.046 0.000 0.945 28 V CB 0.793 32.639 31.823 0.037 0.000 0.992 28 V HN 1.014 nan 8.190 nan 0.000 0.471 29 T N 0.763 115.344 114.554 0.045 0.000 2.816 29 T HA 0.138 4.488 4.350 0.000 0.000 0.282 29 T C 1.506 176.238 174.700 0.052 0.000 0.993 29 T CA 0.216 62.347 62.100 0.052 0.000 0.994 29 T CB 1.135 70.029 68.868 0.044 0.000 1.025 29 T HN 0.851 nan 8.240 nan 0.000 0.529 30 T N -1.637 112.953 114.554 0.060 0.000 2.929 30 T HA -0.073 4.277 4.350 0.000 0.000 0.271 30 T C 1.182 175.905 174.700 0.039 0.000 1.085 30 T CA 1.084 63.218 62.100 0.057 0.000 1.125 30 T CB -0.523 68.383 68.868 0.062 0.000 0.874 30 T HN 0.667 nan 8.240 nan 0.000 0.494 31 E N 1.119 121.338 120.200 0.032 0.000 2.489 31 E HA 0.375 4.725 4.350 0.000 0.000 0.193 31 E C 1.439 178.047 176.600 0.014 0.000 1.057 31 E CA 0.446 56.859 56.400 0.021 0.000 0.866 31 E CB -0.492 29.219 29.700 0.019 0.000 0.916 31 E HN 0.658 nan 8.360 nan 0.000 0.500 32 G N 1.232 110.041 108.800 0.015 0.000 2.198 32 G HA2 -0.285 3.675 3.960 0.000 0.000 0.257 32 G HA3 -0.285 3.675 3.960 0.000 0.000 0.257 32 G C 0.397 175.288 174.900 -0.014 0.000 1.042 32 G CA 0.641 45.742 45.100 0.002 0.000 0.791 32 G HN 0.394 nan 8.290 nan 0.000 0.502 33 T N -3.079 111.468 114.554 -0.011 0.000 2.942 33 T HA 0.840 5.190 4.350 0.000 0.000 0.289 33 T C 0.147 174.825 174.700 -0.036 0.000 1.044 33 T CA -0.306 61.777 62.100 -0.029 0.000 1.023 33 T CB 2.640 71.502 68.868 -0.010 0.000 1.123 33 T HN 1.614 nan 8.240 nan 0.000 0.512 34 V N -0.689 119.179 119.914 -0.077 0.000 2.581 34 V HA 0.825 4.946 4.120 0.000 0.000 0.303 34 V C -0.516 175.608 176.094 0.050 0.000 1.041 34 V CA -1.208 61.050 62.300 -0.070 0.000 0.907 34 V CB 1.246 32.835 31.823 -0.390 0.000 0.994 34 V HN 1.013 nan 8.190 nan 0.000 0.442 35 R N 2.377 122.964 120.500 0.146 0.000 2.686 35 R HA 0.727 5.067 4.340 0.000 0.000 0.283 35 R C -1.593 174.837 176.300 0.217 0.000 0.978 35 R CA -0.837 55.360 56.100 0.162 0.000 0.897 35 R CB 2.692 33.056 30.300 0.107 0.000 1.192 35 R HN 0.674 nan 8.270 nan 0.000 0.457 36 V N 5.578 125.593 119.914 0.170 0.000 2.320 36 V HA 0.394 4.514 4.120 0.000 0.000 0.265 36 V C 0.116 176.245 176.094 0.059 0.000 1.048 36 V CA -0.266 62.082 62.300 0.080 0.000 0.865 36 V CB 0.210 32.038 31.823 0.008 0.000 1.043 36 V HN 0.587 nan 8.190 nan 0.000 0.474 37 I N 2.867 123.470 120.570 0.055 0.000 2.994 37 I HA 0.745 4.915 4.170 0.000 0.000 0.306 37 I C -2.899 173.244 176.117 0.043 0.000 1.195 37 I CA -2.797 58.537 61.300 0.057 0.000 1.001 37 I CB 2.385 40.431 38.000 0.077 0.000 1.244 37 I HN 0.256 nan 8.210 nan 0.000 0.437 38 P HA 0.287 nan 4.420 nan 0.000 0.269 38 P C -0.265 177.053 177.300 0.031 0.000 1.215 38 P CA -0.200 62.917 63.100 0.029 0.000 0.780 38 P CB 1.207 32.924 31.700 0.028 0.000 0.898 39 V N 0.990 120.915 119.914 0.019 0.000 6.972 39 V HA 0.358 4.478 4.120 0.000 0.000 0.271 39 V C 0.425 176.530 176.094 0.018 0.000 1.690 39 V CA -0.404 61.910 62.300 0.023 0.000 0.593 39 V CB -0.597 31.230 31.823 0.007 0.000 1.625 39 V HN 0.362 nan 8.190 nan 0.000 0.356 40 L N -0.215 121.019 121.223 0.019 0.000 2.397 40 L HA 1.047 5.387 4.340 0.000 0.000 0.266 40 L C 0.413 177.338 176.870 0.093 0.000 1.040 40 L CA 0.260 55.132 54.840 0.053 0.000 0.800 40 L CB 0.055 42.145 42.059 0.052 0.000 1.324 40 L HN 1.137 nan 8.230 nan 0.000 0.469 41 G N -1.818 107.083 108.800 0.168 0.000 2.725 41 G HA2 0.415 4.375 3.960 0.000 0.000 0.220 41 G HA3 0.415 4.375 3.960 0.000 0.000 0.220 41 G C 0.230 175.121 174.900 -0.015 0.000 1.357 41 G CA -0.258 44.909 45.100 0.111 0.000 0.866 41 G HN 2.651 nan 8.290 nan 0.000 0.548 42 G N -1.792 106.964 108.800 -0.073 0.000 2.741 42 G HA2 0.188 4.148 3.960 0.000 0.000 0.222 42 G HA3 0.188 4.148 3.960 0.000 0.000 0.222 42 G C -0.083 174.726 174.900 -0.150 0.000 1.364 42 G CA 0.167 45.209 45.100 -0.098 0.000 0.866 42 G HN 1.772 nan 8.290 nan 0.000 0.555 43 I N 1.221 121.652 120.570 -0.232 0.000 2.301 43 I HA 0.351 4.522 4.170 0.000 0.000 0.292 43 I C 0.663 176.444 176.117 -0.560 0.000 1.046 43 I CA -0.152 60.901 61.300 -0.411 0.000 1.282 43 I CB 1.386 39.053 38.000 -0.556 0.000 1.409 43 I HN 0.423 nan 8.210 nan 0.000 0.484 44 T N 6.203 120.532 114.554 -0.375 0.000 2.727 44 T HA 0.196 4.547 4.350 0.000 0.000 0.298 44 T C 0.753 175.278 174.700 -0.292 0.000 0.942 44 T CA -0.111 61.821 62.100 -0.279 0.000 0.997 44 T CB 0.336 69.091 68.868 -0.188 0.000 0.917 44 T HN 0.323 nan 8.240 nan 0.000 0.487 45 Y N 2.229 122.496 120.300 -0.055 0.000 2.395 45 Y HA 0.000 4.550 4.550 0.000 0.000 0.293 45 Y C 2.205 178.084 175.900 -0.035 0.000 1.123 45 Y CA 0.485 58.564 58.100 -0.035 0.000 1.227 45 Y CB 0.141 38.588 38.460 -0.023 0.000 1.012 45 Y HN 0.602 nan 8.280 nan 0.000 0.552 46 N N -1.070 117.663 118.700 0.054 0.000 2.197 46 N HA 0.115 4.855 4.740 0.000 0.000 0.228 46 N C -1.056 174.367 175.510 -0.144 0.000 1.212 46 N CA 0.200 53.265 53.050 0.024 0.000 0.883 46 N CB 0.103 38.640 38.487 0.084 0.000 1.107 46 N HN -0.021 nan 8.380 nan 0.000 0.519 47 V N 1.512 121.260 119.914 -0.277 0.000 2.444 47 V HA 0.478 4.598 4.120 0.000 0.000 0.294 47 V C -0.297 175.709 176.094 -0.147 0.000 1.022 47 V CA -0.727 61.323 62.300 -0.417 0.000 0.850 47 V CB 1.578 32.929 31.823 -0.788 0.000 0.992 47 V HN 0.379 nan 8.190 nan 0.000 0.426 48 K N 2.764 123.152 120.400 -0.020 0.000 2.495 48 K HA 0.770 5.090 4.320 0.000 0.000 0.268 48 K C -0.998 175.643 176.600 0.069 0.000 1.008 48 K CA -0.937 55.387 56.287 0.062 0.000 0.882 48 K CB 2.250 34.831 32.500 0.135 0.000 1.443 48 K HN 0.272 nan 8.250 nan 0.000 0.447 49 V N 1.269 121.225 119.914 0.071 0.000 2.694 49 V HA 0.251 4.371 4.120 0.000 0.000 0.306 49 V C 1.102 177.191 176.094 -0.008 0.000 1.054 49 V CA 2.548 64.855 62.300 0.010 0.000 1.161 49 V CB -0.075 31.726 31.823 -0.037 0.000 0.916 49 V HN 1.116 nan 8.190 nan 0.000 0.490 50 G N 4.522 113.320 108.800 -0.003 0.000 2.279 50 G HA2 -0.189 3.771 3.960 0.000 0.000 0.223 50 G HA3 -0.189 3.771 3.960 0.000 0.000 0.223 50 G C 0.033 174.965 174.900 0.053 0.000 1.015 50 G CA 0.171 45.270 45.100 -0.001 0.000 0.621 50 G HN 0.742 nan 8.290 nan 0.000 0.506 51 D N 0.787 121.251 120.400 0.107 0.000 2.358 51 D HA 0.501 5.141 4.640 0.000 0.000 0.244 51 D C 0.774 177.195 176.300 0.201 0.000 1.163 51 D CA 0.537 54.653 54.000 0.194 0.000 0.945 51 D CB 1.227 42.229 40.800 0.337 0.000 1.152 51 D HN 0.226 nan 8.370 nan 0.000 0.451 52 S N -0.336 115.496 115.700 0.220 0.000 2.560 52 S HA 0.228 4.698 4.470 0.000 0.000 0.284 52 S C 1.062 175.833 174.600 0.285 0.000 1.327 52 S CA -0.168 58.142 58.200 0.185 0.000 1.055 52 S CB 0.764 64.013 63.200 0.082 0.000 0.868 52 S HN 0.422 nan 8.310 nan 0.000 0.506 53 A N 4.424 127.336 122.820 0.153 0.000 2.119 53 A HA 0.188 4.508 4.320 0.000 0.000 0.217 53 A C 0.182 177.707 177.584 -0.099 0.000 1.153 53 A CA 0.818 52.856 52.037 0.000 0.000 0.692 53 A CB -0.284 18.598 19.000 -0.197 0.000 0.799 53 A HN 0.821 nan 8.150 nan 0.000 0.458 54 Y N -2.712 117.643 120.300 0.092 0.000 2.602 54 Y HA 0.512 5.062 4.550 0.000 0.000 0.330 54 Y C 1.474 177.289 175.900 -0.142 0.000 1.114 54 Y CA -0.096 58.014 58.100 0.017 0.000 1.182 54 Y CB 1.491 39.939 38.460 -0.021 0.000 1.305 54 Y HN 0.238 nan 8.280 nan 0.000 0.502 55 G N -0.679 108.150 108.800 0.047 0.000 2.176 55 G HA2 -0.278 3.682 3.960 0.000 0.000 0.253 55 G HA3 -0.278 3.682 3.960 0.000 0.000 0.253 55 G C -0.533 174.210 174.900 -0.261 0.000 0.979 55 G CA -0.387 44.611 45.100 -0.170 0.000 0.641 55 G HN 0.544 nan 8.290 nan 0.000 0.530 56 W N 0.621 121.953 121.300 0.052 0.000 2.316 56 W HA 0.671 5.331 4.660 0.000 0.000 0.321 56 W C 0.689 177.230 176.519 0.038 0.000 1.203 56 W CA -0.406 56.962 57.345 0.038 0.000 1.214 56 W CB 1.192 30.668 29.460 0.026 0.000 1.169 56 W HN 0.452 nan 8.180 nan 0.000 0.561 57 A N 3.332 126.322 122.820 0.282 0.000 2.981 57 A HA 0.599 4.919 4.320 0.000 0.000 0.280 57 A C 0.317 178.004 177.584 0.172 0.000 1.743 57 A CA 0.395 52.539 52.037 0.180 0.000 1.430 57 A CB -0.977 18.106 19.000 0.137 0.000 1.085 57 A HN 0.790 nan 8.150 nan 0.000 0.597 58 G N 0.051 108.949 108.800 0.163 0.000 2.547 58 G HA2 0.467 4.427 3.960 0.000 0.000 0.291 58 G HA3 0.467 4.427 3.960 0.000 0.000 0.291 58 G C -2.090 172.870 174.900 0.101 0.000 1.471 58 G CA -0.525 44.647 45.100 0.120 0.000 0.798 58 G HN 0.402 nan 8.290 nan 0.000 0.504 59 D N -1.613 118.835 120.400 0.080 0.000 2.649 59 D HA 0.544 5.184 4.640 0.000 0.000 0.249 59 D C 0.285 176.649 176.300 0.107 0.000 1.112 59 D CA -0.353 53.696 54.000 0.082 0.000 0.850 59 D CB 0.773 41.648 40.800 0.124 0.000 1.399 59 D HN 0.685 nan 8.370 nan 0.000 0.503 60 H N 0.674 119.704 119.070 -0.067 0.000 2.820 60 H HA -0.149 4.407 4.556 0.000 0.000 0.295 60 H C -0.376 174.837 175.328 -0.193 0.000 1.187 60 H CA 0.613 56.525 56.048 -0.227 0.000 1.144 60 H CB -1.403 28.198 29.762 -0.268 0.000 1.354 60 H HN 0.102 nan 8.280 nan 0.000 0.395 61 V N 0.812 120.716 119.914 -0.016 0.000 2.572 61 V HA 0.016 4.136 4.120 0.000 0.000 0.291 61 V C 0.990 177.055 176.094 -0.047 0.000 1.039 61 V CA 0.381 62.650 62.300 -0.052 0.000 1.055 61 V CB 1.140 32.886 31.823 -0.129 0.000 0.969 61 V HN 0.325 nan 8.190 nan 0.000 0.482 62 E N 6.924 127.106 120.200 -0.030 0.000 2.134 62 E HA 0.335 4.685 4.350 0.000 0.000 0.278 62 E C -2.439 174.140 176.600 -0.034 0.000 0.959 62 E CA -1.855 54.552 56.400 0.013 0.000 0.783 62 E CB 1.458 31.208 29.700 0.084 0.000 1.095 62 E HN 0.511 nan 8.360 nan 0.000 0.399 63 P HA 0.024 nan 4.420 nan 0.000 0.271 63 P C 0.735 178.026 177.300 -0.015 0.000 1.218 63 P CA 0.404 63.476 63.100 -0.047 0.000 0.780 63 P CB 0.963 32.658 31.700 -0.008 0.000 0.901 64 G N 1.918 110.698 108.800 -0.032 0.000 2.583 64 G HA2 -0.235 3.725 3.960 0.000 0.000 0.292 64 G HA3 -0.235 3.725 3.960 0.000 0.000 0.292 64 G C -0.694 174.181 174.900 -0.042 0.000 1.203 64 G CA 0.150 45.240 45.100 -0.017 0.000 0.987 64 G HN 0.571 nan 8.290 nan 0.000 0.554 65 V N 1.193 121.122 119.914 0.024 0.000 2.370 65 V HA 0.583 4.703 4.120 0.000 0.000 0.283 65 V C 0.398 176.499 176.094 0.012 0.000 1.023 65 V CA 0.046 62.361 62.300 0.025 0.000 0.857 65 V CB 1.426 33.357 31.823 0.180 0.000 0.985 65 V HN 0.817 nan 8.190 nan 0.000 0.443 66 S N 4.041 119.710 115.700 -0.051 0.000 2.489 66 S HA 0.555 5.025 4.470 0.000 0.000 0.277 66 S C -0.213 174.277 174.600 -0.184 0.000 1.230 66 S CA -0.462 57.673 58.200 -0.108 0.000 1.053 66 S CB 1.388 64.477 63.200 -0.186 0.000 0.955 66 S HN 0.480 nan 8.310 nan 0.000 0.488 67 V N 5.524 125.358 119.914 -0.134 0.000 2.409 67 V HA 0.493 4.613 4.120 0.000 0.000 0.291 67 V C 0.067 176.096 176.094 -0.108 0.000 1.020 67 V CA -0.681 61.563 62.300 -0.094 0.000 0.848 67 V CB 1.212 33.036 31.823 0.002 0.000 0.990 67 V HN 0.962 nan 8.190 nan 0.000 0.430 68 M N 3.814 123.343 119.600 -0.118 0.000 2.762 68 M HA 0.973 5.453 4.480 0.000 0.000 0.306 68 M C 0.017 176.325 176.300 0.013 0.000 1.223 68 M CA -0.566 54.726 55.300 -0.014 0.000 0.896 68 M CB 1.857 34.448 32.600 -0.015 0.000 1.684 68 M HN 0.531 nan 8.290 nan 0.000 0.491 69 A N 1.078 123.921 122.820 0.039 0.000 2.366 69 A HA 0.345 4.665 4.320 0.000 0.000 0.249 69 A C 0.795 178.388 177.584 0.015 0.000 1.084 69 A CA -0.486 51.567 52.037 0.027 0.000 0.794 69 A CB 0.236 19.255 19.000 0.031 0.000 1.034 69 A HN 1.014 nan 8.150 nan 0.000 0.491 70 R N -0.023 120.483 120.500 0.011 0.000 2.148 70 R HA -0.025 4.315 4.340 0.000 0.000 0.227 70 R C 0.394 176.698 176.300 0.007 0.000 1.103 70 R CA 1.555 57.659 56.100 0.006 0.000 0.983 70 R CB -0.199 30.103 30.300 0.004 0.000 0.874 70 R HN 0.834 nan 8.270 nan 0.000 0.451 71 R N -1.683 118.823 120.500 0.010 0.000 2.741 71 R HA 0.204 4.545 4.340 0.000 0.000 0.276 71 R C -0.337 175.969 176.300 0.011 0.000 1.028 71 R CA -0.901 55.205 56.100 0.009 0.000 0.865 71 R CB 0.660 30.964 30.300 0.006 0.000 1.268 71 R HN -0.280 nan 8.270 nan 0.000 0.475 72 K N 0.622 121.027 120.400 0.008 0.000 2.097 72 K HA -0.154 4.166 4.320 0.000 0.000 0.206 72 K C 0.730 177.335 176.600 0.009 0.000 1.049 72 K CA 2.230 58.522 56.287 0.008 0.000 0.933 72 K CB 0.052 32.554 32.500 0.004 0.000 0.717 72 K HN 0.587 nan 8.250 nan 0.000 0.442 73 E N 0.738 120.943 120.200 0.008 0.000 2.204 73 E HA -0.158 4.192 4.350 0.000 0.000 0.195 73 E C 1.009 177.616 176.600 0.011 0.000 0.990 73 E CA 1.239 57.644 56.400 0.008 0.000 0.821 73 E CB 0.087 29.791 29.700 0.007 0.000 0.750 73 E HN 0.421 nan 8.360 nan 0.000 0.477 74 E N 0.169 120.377 120.200 0.013 0.000 2.465 74 E HA -0.006 4.344 4.350 0.000 0.000 0.191 74 E C 1.146 177.759 176.600 0.021 0.000 1.053 74 E CA -0.044 56.366 56.400 0.017 0.000 0.869 74 E CB 0.218 29.928 29.700 0.016 0.000 0.977 74 E HN 0.345 nan 8.360 nan 0.000 0.483 75 E N 0.821 121.033 120.200 0.020 0.000 2.046 75 E HA -0.121 4.229 4.350 0.000 0.000 0.190 75 E C 1.981 178.596 176.600 0.024 0.000 0.982 75 E CA 0.656 57.071 56.400 0.024 0.000 0.800 75 E CB 0.071 29.781 29.700 0.018 0.000 0.756 75 E HN 0.236 nan 8.360 nan 0.000 0.449 76 I N 1.774 122.355 120.570 0.019 0.000 2.118 76 I HA -0.242 3.928 4.170 0.000 0.000 0.241 76 I C -0.654 175.478 176.117 0.024 0.000 1.070 76 I CA 1.251 62.562 61.300 0.019 0.000 1.327 76 I CB -1.330 36.678 38.000 0.015 0.000 1.034 76 I HN 0.152 nan 8.210 nan 0.000 0.405 77 P HA -0.174 nan 4.420 nan 0.000 0.217 77 P C 1.914 179.236 177.300 0.035 0.000 1.150 77 P CA 1.259 64.376 63.100 0.029 0.000 0.832 77 P CB -0.098 31.618 31.700 0.027 0.000 0.787 78 L N -0.901 120.344 121.223 0.036 0.000 2.012 78 L HA -0.128 4.213 4.340 0.000 0.000 0.210 78 L C 2.305 179.206 176.870 0.050 0.000 1.073 78 L CA 2.231 57.097 54.840 0.044 0.000 0.748 78 L CB -1.239 40.847 42.059 0.046 0.000 0.891 78 L HN -0.166 nan 8.230 nan 0.000 0.431 79 M N -1.541 118.088 119.600 0.047 0.000 2.349 79 M HA -0.026 4.454 4.480 0.000 0.000 0.266 79 M C 2.039 178.366 176.300 0.045 0.000 1.076 79 M CA 1.355 56.686 55.300 0.051 0.000 1.126 79 M CB -1.282 31.343 32.600 0.043 0.000 1.392 79 M HN 0.289 nan 8.290 nan 0.000 0.440 80 T N 0.713 115.289 114.554 0.037 0.000 2.901 80 T HA 0.126 4.477 4.350 0.000 0.000 0.252 80 T C 1.975 176.693 174.700 0.031 0.000 1.035 80 T CA 0.743 62.861 62.100 0.030 0.000 1.142 80 T CB -0.043 68.840 68.868 0.025 0.000 0.869 80 T HN 0.261 nan 8.240 nan 0.000 0.442 81 L N 1.034 122.280 121.223 0.038 0.000 2.240 81 L HA 0.135 4.475 4.340 0.000 0.000 0.211 81 L C 0.925 177.827 176.870 0.055 0.000 1.106 81 L CA 0.226 55.093 54.840 0.045 0.000 0.793 81 L CB -0.338 41.752 42.059 0.052 0.000 0.927 81 L HN 0.056 nan 8.230 nan 0.000 0.446 82 S N -0.264 115.470 115.700 0.057 0.000 2.510 82 S HA 0.157 4.628 4.470 0.000 0.000 0.279 82 S C -0.138 174.497 174.600 0.059 0.000 1.284 82 S CA -0.443 57.797 58.200 0.067 0.000 1.059 82 S CB 0.493 63.734 63.200 0.068 0.000 0.901 82 S HN 0.192 nan 8.310 nan 0.000 0.491 83 C N 3.851 123.190 119.300 0.065 0.000 2.456 83 C HA 0.486 4.947 4.460 0.000 0.000 0.325 83 C C 0.633 175.660 174.990 0.062 0.000 1.217 83 C CA -1.067 57.976 59.018 0.043 0.000 1.687 83 C CB 0.318 28.060 27.740 0.004 0.000 2.270 83 C HN 0.791 nan 8.230 nan 0.000 0.499 84 I N 3.050 123.650 120.570 0.050 0.000 2.742 84 I HA 0.275 4.445 4.170 0.000 0.000 0.287 84 I C 1.409 177.565 176.117 0.065 0.000 1.186 84 I CA 1.968 63.304 61.300 0.060 0.000 1.417 84 I CB -0.045 37.983 38.000 0.047 0.000 1.377 84 I HN 1.108 nan 8.210 nan 0.000 0.556 85 G N 4.248 113.106 108.800 0.097 0.000 2.213 85 G HA2 -0.255 3.706 3.960 0.000 0.000 0.226 85 G HA3 -0.255 3.706 3.960 0.000 0.000 0.226 85 G C 0.207 175.253 174.900 0.244 0.000 0.992 85 G CA -0.313 44.853 45.100 0.110 0.000 0.632 85 G HN 0.659 nan 8.290 nan 0.000 0.511 86 N N 1.152 119.985 118.700 0.222 0.000 2.441 86 N HA 0.362 5.102 4.740 0.000 0.000 0.251 86 N C 0.167 175.830 175.510 0.256 0.000 1.242 86 N CA 0.104 53.303 53.050 0.249 0.000 0.898 86 N CB 0.577 39.178 38.487 0.189 0.000 1.100 86 N HN 0.498 nan 8.380 nan 0.000 0.443 87 E N 1.377 121.703 120.200 0.209 0.000 2.360 87 E HA 0.167 4.517 4.350 0.000 0.000 0.269 87 E C -1.245 175.347 176.600 -0.013 0.000 1.022 87 E CA -0.378 56.055 56.400 0.055 0.000 0.887 87 E CB 0.658 30.389 29.700 0.052 0.000 0.990 87 E HN 0.148 nan 8.360 nan 0.000 0.426 88 V N 6.228 126.070 119.914 -0.118 0.000 2.638 88 V HA 0.425 4.545 4.120 0.000 0.000 0.306 88 V C -0.299 175.795 176.094 0.000 0.000 1.052 88 V CA -0.689 61.576 62.300 -0.059 0.000 0.885 88 V CB 1.585 33.334 31.823 -0.123 0.000 0.999 88 V HN 0.584 nan 8.190 nan 0.000 0.424 89 I N 3.984 124.591 120.570 0.063 0.000 2.498 89 I HA 0.467 4.637 4.170 0.000 0.000 0.290 89 I C -0.416 175.753 176.117 0.088 0.000 1.032 89 I CA -1.070 60.277 61.300 0.077 0.000 1.073 89 I CB 2.238 40.252 38.000 0.022 0.000 1.251 89 I HN 0.255 nan 8.210 nan 0.000 0.426 90 V N 6.787 126.739 119.914 0.064 0.000 2.508 90 V HA 0.149 4.269 4.120 0.000 0.000 0.281 90 V C 0.848 176.925 176.094 -0.029 0.000 1.041 90 V CA 0.021 62.306 62.300 -0.026 0.000 1.016 90 V CB 1.212 32.936 31.823 -0.164 0.000 0.984 90 V HN 0.707 nan 8.190 nan 0.000 0.478 91 M N 3.509 123.094 119.600 -0.025 0.000 2.306 91 M HA 0.237 4.718 4.480 0.000 0.000 0.292 91 M C 0.409 176.692 176.300 -0.029 0.000 1.018 91 M CA 0.233 55.520 55.300 -0.021 0.000 1.007 91 M CB 0.254 32.849 32.600 -0.009 0.000 1.510 91 M HN 0.833 nan 8.290 nan 0.000 0.537 92 S N -1.512 114.163 115.700 -0.041 0.000 2.656 92 S HA 0.880 5.350 4.470 0.000 0.000 0.273 92 S C 0.114 174.680 174.600 -0.056 0.000 1.168 92 S CA -0.058 58.117 58.200 -0.041 0.000 0.817 92 S CB 1.851 65.031 63.200 -0.034 0.000 1.146 92 S HN 0.580 nan 8.310 nan 0.000 0.475 93 G N 0.930 109.701 108.800 -0.049 0.000 2.725 93 G HA2 -0.114 3.846 3.960 0.000 0.000 0.220 93 G HA3 -0.114 3.846 3.960 0.000 0.000 0.220 93 G C -0.279 174.586 174.900 -0.059 0.000 1.357 93 G CA 0.258 45.325 45.100 -0.055 0.000 0.866 93 G HN 0.765 nan 8.290 nan 0.000 0.548 94 D N 0.209 120.572 120.400 -0.060 0.000 2.310 94 D HA 0.178 4.818 4.640 0.000 0.000 0.212 94 D C 2.240 178.497 176.300 -0.070 0.000 0.965 94 D CA 1.567 55.533 54.000 -0.056 0.000 0.879 94 D CB -0.167 40.604 40.800 -0.048 0.000 0.921 94 D HN 0.951 nan 8.370 nan 0.000 0.510 95 A N 0.315 123.074 122.820 -0.102 0.000 2.423 95 A HA 0.050 4.370 4.320 0.000 0.000 0.246 95 A C 0.901 178.413 177.584 -0.120 0.000 1.278 95 A CA -0.389 51.569 52.037 -0.130 0.000 0.903 95 A CB -0.239 18.632 19.000 -0.215 0.000 0.997 95 A HN -0.032 nan 8.150 nan 0.000 0.510 96 K N 0.345 120.693 120.400 -0.087 0.000 2.511 96 K HA 0.165 4.485 4.320 0.000 0.000 0.277 96 K C 1.249 177.819 176.600 -0.051 0.000 1.025 96 K CA 1.334 57.582 56.287 -0.065 0.000 1.112 96 K CB -0.205 32.267 32.500 -0.047 0.000 0.859 96 K HN 0.863 nan 8.250 nan 0.000 0.485 97 G N 2.185 110.961 108.800 -0.040 0.000 2.234 97 G HA2 -0.250 3.710 3.960 0.000 0.000 0.235 97 G HA3 -0.250 3.710 3.960 0.000 0.000 0.235 97 G C -0.031 174.859 174.900 -0.016 0.000 0.997 97 G CA 0.164 45.249 45.100 -0.024 0.000 0.623 97 G HN 0.647 nan 8.290 nan 0.000 0.514 98 S N 0.871 116.552 115.700 -0.032 0.000 2.576 98 S HA 0.605 5.075 4.470 0.000 0.000 0.276 98 S C 0.571 175.228 174.600 0.096 0.000 1.339 98 S CA -0.021 58.178 58.200 -0.001 0.000 1.039 98 S CB 0.995 64.149 63.200 -0.077 0.000 0.902 98 S HN 0.527 nan 8.310 nan 0.000 0.516 99 R N 0.582 121.143 120.500 0.102 0.000 2.637 99 R HA 0.707 5.048 4.340 0.000 0.000 0.291 99 R C 0.327 176.559 176.300 -0.114 0.000 0.963 99 R CA -0.558 55.541 56.100 -0.001 0.000 0.901 99 R CB 1.973 32.193 30.300 -0.132 0.000 1.160 99 R HN 0.745 nan 8.270 nan 0.000 0.457 100 G N 1.180 109.696 108.800 -0.472 0.000 2.870 100 G HA2 0.665 4.625 3.960 0.000 0.000 0.299 100 G HA3 0.665 4.625 3.960 0.000 0.000 0.299 100 G C -1.691 172.641 174.900 -0.947 0.000 1.324 100 G CA -0.441 44.133 45.100 -0.877 0.000 0.808 100 G HN 0.290 nan 8.290 nan 0.000 0.535 101 F N -0.605 119.200 119.950 -0.241 0.000 2.578 101 F HA 0.519 5.046 4.527 0.000 0.000 0.311 101 F C 0.236 175.976 175.800 -0.100 0.000 1.094 101 F CA -0.876 57.066 58.000 -0.097 0.000 0.923 101 F CB 2.332 41.323 39.000 -0.015 0.000 1.230 101 F HN 0.235 nan 8.300 nan 0.000 0.450 102 V N 1.759 121.766 119.914 0.156 0.000 2.521 102 V HA 0.122 4.242 4.120 0.000 0.000 0.286 102 V C 0.925 177.084 176.094 0.108 0.000 1.034 102 V CA 0.719 63.076 62.300 0.095 0.000 1.045 102 V CB 0.903 32.782 31.823 0.093 0.000 0.974 102 V HN 1.032 nan 8.190 nan 0.000 0.480 103 T N 0.825 115.429 114.554 0.084 0.000 3.014 103 T HA 0.493 4.843 4.350 0.000 0.000 0.250 103 T C 0.666 175.403 174.700 0.062 0.000 1.060 103 T CA 0.468 62.608 62.100 0.068 0.000 1.040 103 T CB 0.560 69.466 68.868 0.064 0.000 0.971 103 T HN 1.129 nan 8.240 nan 0.000 0.497 104 G N 0.735 109.580 108.800 0.076 0.000 2.342 104 G HA2 0.524 4.484 3.960 0.000 0.000 0.297 104 G HA3 0.524 4.484 3.960 0.000 0.000 0.297 104 G C -2.324 172.643 174.900 0.113 0.000 1.313 104 G CA -0.832 44.319 45.100 0.085 0.000 0.830 104 G HN 0.572 nan 8.290 nan 0.000 0.506 105 K N -0.891 119.594 120.400 0.141 0.000 2.568 105 K HA 0.658 4.979 4.320 0.000 0.000 0.273 105 K C -2.117 174.639 176.600 0.259 0.000 0.951 105 K CA -1.087 55.306 56.287 0.177 0.000 0.854 105 K CB 2.501 35.080 32.500 0.133 0.000 1.424 105 K HN 0.721 nan 8.250 nan 0.000 0.427 106 H N 0.367 119.515 119.070 0.131 0.000 2.924 106 H HA 0.423 4.979 4.556 0.000 0.000 0.333 106 H C -0.820 174.543 175.328 0.059 0.000 0.979 106 H CA -0.165 55.962 56.048 0.132 0.000 1.326 106 H CB 1.566 31.402 29.762 0.125 0.000 1.600 106 H HN 0.925 nan 8.280 nan 0.000 0.520 107 G N 1.622 110.441 108.800 0.031 0.000 2.507 107 G HA2 0.481 4.442 3.960 0.000 0.000 0.271 107 G HA3 0.481 4.442 3.960 0.000 0.000 0.271 107 G C 0.658 175.382 174.900 -0.293 0.000 1.189 107 G CA 0.237 45.285 45.100 -0.087 0.000 0.859 107 G HN 1.215 nan 8.290 nan 0.000 0.542 108 G N -0.614 108.064 108.800 -0.203 0.000 4.013 108 G HA2 -0.209 3.751 3.960 0.000 0.000 0.255 108 G HA3 -0.209 3.751 3.960 0.000 0.000 0.255 108 G C 1.581 176.334 174.900 -0.246 0.000 1.765 108 G CA 1.208 46.182 45.100 -0.210 0.000 1.396 108 G HN 1.933 nan 8.290 nan 0.000 0.605 109 V N -0.947 118.726 119.914 -0.402 0.000 2.913 109 V HA 0.160 4.280 4.120 0.000 0.000 0.260 109 V C 1.037 176.934 176.094 -0.330 0.000 1.098 109 V CA 1.819 63.871 62.300 -0.415 0.000 1.121 109 V CB -1.030 30.374 31.823 -0.698 0.000 0.714 109 V HN 1.314 nan 8.190 nan 0.000 0.487 110 N N 1.106 119.637 118.700 -0.281 0.000 2.663 110 N HA -0.182 4.558 4.740 0.000 0.000 0.263 110 N C -0.321 175.260 175.510 0.118 0.000 1.109 110 N CA 1.129 54.139 53.050 -0.067 0.000 0.701 110 N CB -2.008 36.469 38.487 -0.016 0.000 0.879 110 N HN 0.911 nan 8.380 nan 0.000 0.550 111 H N -1.364 117.709 119.070 0.004 0.000 2.529 111 H HA 0.602 5.158 4.556 0.000 0.000 0.348 111 H C -0.085 175.289 175.328 0.076 0.000 1.152 111 H CA -1.108 54.965 56.048 0.042 0.000 1.202 111 H CB 1.740 31.538 29.762 0.060 0.000 1.562 111 H HN -0.073 nan 8.280 nan 0.000 0.515 112 V N 4.541 124.563 119.914 0.180 0.000 2.483 112 V HA 0.229 4.349 4.120 0.000 0.000 0.295 112 V C -0.167 175.990 176.094 0.106 0.000 1.035 112 V CA -0.655 61.722 62.300 0.128 0.000 0.896 112 V CB 1.505 33.382 31.823 0.089 0.000 0.986 112 V HN 0.467 nan 8.190 nan 0.000 0.447 113 L N 5.288 126.573 121.223 0.104 0.000 2.307 113 L HA 0.756 5.096 4.340 0.000 0.000 0.284 113 L C -0.792 176.108 176.870 0.051 0.000 1.023 113 L CA -0.733 54.157 54.840 0.084 0.000 0.810 113 L CB 1.820 43.941 42.059 0.103 0.000 1.231 113 L HN 0.326 nan 8.230 nan 0.000 0.423 114 V N 0.895 120.822 119.914 0.021 0.000 2.709 114 V HA 0.281 4.401 4.120 0.000 0.000 0.308 114 V C -0.910 175.124 176.094 -0.099 0.000 1.062 114 V CA -0.729 61.524 62.300 -0.077 0.000 0.901 114 V CB 2.002 33.722 31.823 -0.172 0.000 1.003 114 V HN 0.721 nan 8.190 nan 0.000 0.425 115 H N 3.796 122.737 119.070 -0.216 0.000 2.552 115 H HA 0.682 5.238 4.556 0.000 0.000 0.311 115 H C -1.385 173.726 175.328 -0.361 0.000 1.071 115 H CA -0.261 55.699 56.048 -0.146 0.000 1.307 115 H CB 0.713 30.476 29.762 0.002 0.000 1.416 115 H HN 0.441 nan 8.280 nan 0.000 0.464 116 F N 2.154 121.795 119.950 -0.514 0.000 2.523 116 F HA 0.280 4.807 4.527 0.000 0.000 0.329 116 F C 0.525 175.977 175.800 -0.580 0.000 1.061 116 F CA -1.136 56.620 58.000 -0.406 0.000 0.967 116 F CB 1.136 40.005 39.000 -0.219 0.000 1.218 116 F HN 0.473 nan 8.300 nan 0.000 0.480 117 E N 0.872 121.039 120.200 -0.056 0.000 2.422 117 E HA -0.035 4.315 4.350 0.000 0.000 0.260 117 E C 1.049 177.653 176.600 0.006 0.000 1.108 117 E CA 0.204 56.603 56.400 -0.002 0.000 0.943 117 E CB 0.497 30.251 29.700 0.090 0.000 0.961 117 E HN 0.701 nan 8.360 nan 0.000 0.443 118 E N 1.357 121.578 120.200 0.036 0.000 2.097 118 E HA -0.257 4.093 4.350 0.000 0.000 0.196 118 E C 1.126 177.750 176.600 0.040 0.000 1.000 118 E CA 1.522 57.950 56.400 0.046 0.000 0.804 118 E CB 0.233 29.973 29.700 0.067 0.000 0.740 118 E HN 0.376 nan 8.360 nan 0.000 0.454 119 E N -0.195 120.025 120.200 0.033 0.000 2.160 119 E HA -0.168 4.182 4.350 0.000 0.000 0.195 119 E C 2.015 178.615 176.600 -0.000 0.000 0.991 119 E CA 0.989 57.401 56.400 0.020 0.000 0.810 119 E CB -0.175 29.536 29.700 0.020 0.000 0.742 119 E HN 0.131 nan 8.360 nan 0.000 0.466 120 V N 0.867 120.772 119.914 -0.015 0.000 2.515 120 V HA -0.184 3.936 4.120 0.000 0.000 0.250 120 V C 2.128 178.168 176.094 -0.090 0.000 1.058 120 V CA 1.185 63.438 62.300 -0.078 0.000 1.064 120 V CB -0.482 31.264 31.823 -0.128 0.000 0.675 120 V HN 0.272 nan 8.190 nan 0.000 0.461 121 L N 0.698 121.907 121.223 -0.024 0.000 2.083 121 L HA -0.097 4.243 4.340 0.000 0.000 0.209 121 L C 2.619 179.560 176.870 0.120 0.000 1.083 121 L CA 1.736 56.586 54.840 0.017 0.000 0.752 121 L CB -1.124 40.983 42.059 0.081 0.000 0.899 121 L HN 0.488 nan 8.230 nan 0.000 0.433 122 G N 0.055 108.915 108.800 0.100 0.000 2.443 122 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 122 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 122 G C 1.620 176.538 174.900 0.029 0.000 1.131 122 G CA 0.349 45.495 45.100 0.076 0.000 0.775 122 G HN 0.365 nan 8.290 nan 0.000 0.547 123 K N -0.497 119.896 120.400 -0.013 0.000 2.393 123 K HA 0.285 4.605 4.320 0.000 0.000 0.193 123 K C 0.516 177.079 176.600 -0.061 0.000 1.026 123 K CA -0.285 55.978 56.287 -0.041 0.000 1.064 123 K CB 0.263 32.724 32.500 -0.064 0.000 0.833 123 K HN 0.234 nan 8.250 nan 0.000 0.521 124 L N 1.200 122.380 121.223 -0.071 0.000 2.418 124 L HA 0.284 4.624 4.340 0.000 0.000 0.265 124 L C -0.220 176.619 176.870 -0.051 0.000 1.143 124 L CA -0.618 54.156 54.840 -0.111 0.000 0.809 124 L CB 0.712 42.663 42.059 -0.180 0.000 1.124 124 L HN 0.041 nan 8.230 nan 0.000 0.456 125 M N 1.495 121.057 119.600 -0.064 0.000 2.501 125 M HA 0.410 4.890 4.480 0.000 0.000 0.293 125 M C -1.046 175.224 176.300 -0.049 0.000 1.192 125 M CA -0.541 54.736 55.300 -0.037 0.000 0.886 125 M CB 1.923 34.504 32.600 -0.031 0.000 1.710 125 M HN 0.115 nan 8.290 nan 0.000 0.457 126 V N 4.720 124.611 119.914 -0.038 0.000 2.694 126 V HA 0.390 4.510 4.120 0.000 0.000 0.306 126 V C 1.328 177.398 176.094 -0.040 0.000 1.054 126 V CA 1.844 64.118 62.300 -0.044 0.000 1.161 126 V CB 0.228 32.031 31.823 -0.033 0.000 0.916 126 V HN 1.192 nan 8.190 nan 0.000 0.490 127 G N 3.625 112.398 108.800 -0.044 0.000 2.241 127 G HA2 -0.204 3.756 3.960 0.000 0.000 0.244 127 G HA3 -0.204 3.756 3.960 0.000 0.000 0.244 127 G C -0.024 174.853 174.900 -0.038 0.000 0.998 127 G CA 0.064 45.143 45.100 -0.036 0.000 0.621 127 G HN 0.701 nan 8.290 nan 0.000 0.519 128 D N 1.669 122.040 120.400 -0.048 0.000 2.472 128 D HA 0.357 4.997 4.640 0.000 0.000 0.237 128 D C 0.864 177.139 176.300 -0.042 0.000 1.141 128 D CA 0.518 54.486 54.000 -0.053 0.000 0.875 128 D CB 0.568 41.321 40.800 -0.080 0.000 1.192 128 D HN 0.437 nan 8.370 nan 0.000 0.450 129 K N 1.704 122.084 120.400 -0.034 0.000 2.249 129 K HA 0.343 4.663 4.320 0.000 0.000 0.280 129 K C -0.193 176.401 176.600 -0.009 0.000 1.033 129 K CA -0.434 55.841 56.287 -0.019 0.000 0.946 129 K CB 1.113 33.603 32.500 -0.016 0.000 1.005 129 K HN 0.273 nan 8.250 nan 0.000 0.469 130 I N 3.708 124.283 120.570 0.009 0.000 2.498 130 I HA 0.264 4.434 4.170 0.000 0.000 0.290 130 I C -0.903 175.235 176.117 0.035 0.000 1.032 130 I CA -0.952 60.370 61.300 0.037 0.000 1.073 130 I CB 1.469 39.504 38.000 0.060 0.000 1.251 130 I HN 0.452 nan 8.210 nan 0.000 0.426 131 L N 7.818 129.066 121.223 0.041 0.000 2.305 131 L HA 0.619 4.959 4.340 0.000 0.000 0.284 131 L C -0.937 175.956 176.870 0.038 0.000 1.013 131 L CA -0.033 54.827 54.840 0.032 0.000 0.819 131 L CB 1.110 43.181 42.059 0.020 0.000 1.227 131 L HN 0.394 nan 8.230 nan 0.000 0.417 132 I N 4.896 125.490 120.570 0.040 0.000 2.339 132 I HA 0.322 4.492 4.170 0.000 0.000 0.290 132 I C 0.073 176.221 176.117 0.052 0.000 0.994 132 I CA -0.539 60.789 61.300 0.048 0.000 1.191 132 I CB 1.221 39.255 38.000 0.056 0.000 1.343 132 I HN 0.508 nan 8.210 nan 0.000 0.458 133 K N 6.101 126.535 120.400 0.056 0.000 2.111 133 K HA 0.401 4.721 4.320 0.000 0.000 0.249 133 K C 0.049 176.721 176.600 0.120 0.000 1.157 133 K CA -0.314 56.008 56.287 0.058 0.000 1.048 133 K CB 0.477 32.991 32.500 0.024 0.000 1.498 133 K HN 0.696 nan 8.250 nan 0.000 0.344 134 A N 2.528 125.420 122.820 0.120 0.000 2.492 134 A HA 0.183 4.503 4.320 0.000 0.000 0.254 134 A C -1.081 176.665 177.584 0.270 0.000 1.091 134 A CA 0.092 52.224 52.037 0.159 0.000 0.768 134 A CB -0.089 18.976 19.000 0.108 0.000 1.028 134 A HN 0.753 nan 8.150 nan 0.000 0.498 135 W N 2.058 123.369 121.300 0.018 0.000 3.651 135 W HA 0.507 5.167 4.660 0.000 0.000 0.322 135 W C 0.261 176.781 176.519 0.000 0.000 1.132 135 W CA -0.043 57.308 57.345 0.010 0.000 1.277 135 W CB 0.981 30.451 29.460 0.017 0.000 1.249 135 W HN 1.431 nan 8.180 nan 0.000 0.448 136 G N 3.004 111.658 108.800 -0.244 0.000 3.465 136 G HA2 -0.109 3.851 3.960 0.000 0.000 0.219 136 G HA3 -0.109 3.851 3.960 0.000 0.000 0.219 136 G C -0.062 174.698 174.900 -0.233 0.000 0.984 136 G CA -0.673 44.188 45.100 -0.397 0.000 0.864 136 G HN 0.247 nan 8.290 nan 0.000 0.485 137 Q N 0.699 120.432 119.800 -0.112 0.000 2.337 137 Q HA 0.457 4.797 4.340 0.000 0.000 0.270 137 Q C 1.262 177.217 176.000 -0.074 0.000 1.002 137 Q CA 1.274 57.028 55.803 -0.081 0.000 0.888 137 Q CB 1.073 29.793 28.738 -0.031 0.000 1.222 137 Q HN 1.440 nan 8.270 nan 0.000 0.400 138 G N 1.331 110.082 108.800 -0.082 0.000 2.195 138 G HA2 -0.260 3.700 3.960 0.000 0.000 0.224 138 G HA3 -0.260 3.700 3.960 0.000 0.000 0.224 138 G C -0.138 174.700 174.900 -0.102 0.000 0.990 138 G CA -0.011 45.049 45.100 -0.067 0.000 0.639 138 G HN 0.476 nan 8.290 nan 0.000 0.514 139 L N 1.332 122.454 121.223 -0.168 0.000 2.490 139 L HA 0.612 4.952 4.340 0.000 0.000 0.274 139 L C 0.303 177.063 176.870 -0.183 0.000 1.201 139 L CA 0.639 55.349 54.840 -0.216 0.000 0.869 139 L CB 0.449 42.301 42.059 -0.345 0.000 1.123 139 L HN 0.233 nan 8.230 nan 0.000 0.484 140 K N 5.558 125.868 120.400 -0.150 0.000 2.468 140 K HA 0.445 4.765 4.320 0.000 0.000 0.252 140 K C -1.423 175.131 176.600 -0.077 0.000 0.932 140 K CA -0.689 55.539 56.287 -0.099 0.000 0.794 140 K CB 1.714 34.181 32.500 -0.054 0.000 1.241 140 K HN 0.502 nan 8.250 nan 0.000 0.428 141 L N 5.452 126.653 121.223 -0.037 0.000 2.312 141 L HA 0.193 4.533 4.340 0.000 0.000 0.287 141 L C 1.222 178.127 176.870 0.057 0.000 1.091 141 L CA -0.239 54.633 54.840 0.054 0.000 0.846 141 L CB 0.097 42.242 42.059 0.143 0.000 1.219 141 L HN 0.613 nan 8.230 nan 0.000 0.439 142 L N 1.843 123.082 121.223 0.027 0.000 2.131 142 L HA -0.141 4.199 4.340 0.000 0.000 0.210 142 L C 1.415 178.257 176.870 -0.048 0.000 1.092 142 L CA 0.984 55.820 54.840 -0.006 0.000 0.759 142 L CB -0.177 41.879 42.059 -0.005 0.000 0.903 142 L HN 0.662 nan 8.230 nan 0.000 0.435 143 D N -1.514 118.827 120.400 -0.098 0.000 2.349 143 D HA -0.001 4.639 4.640 0.000 0.000 0.224 143 D C 0.443 176.402 176.300 -0.569 0.000 1.029 143 D CA 0.713 54.519 54.000 -0.325 0.000 0.879 143 D CB 0.161 40.717 40.800 -0.406 0.000 0.906 143 D HN 0.433 nan 8.370 nan 0.000 0.528 144 H N -0.092 118.980 119.070 0.004 0.000 2.429 144 H HA 0.148 4.704 4.556 0.000 0.000 0.231 144 H C -1.741 173.581 175.328 -0.009 0.000 1.416 144 H CA -1.174 54.874 56.048 0.000 0.000 1.443 144 H CB 1.472 31.238 29.762 0.007 0.000 1.591 144 H HN -0.032 nan 8.280 nan 0.000 0.507 145 P HA -0.141 nan 4.420 nan 0.000 0.219 145 P C 0.708 178.028 177.300 0.032 0.000 1.146 145 P CA 1.140 64.259 63.100 0.032 0.000 0.808 145 P CB 0.530 32.238 31.700 0.013 0.000 0.779 146 D N -0.810 119.616 120.400 0.043 0.000 2.339 146 D HA 0.074 4.714 4.640 0.000 0.000 0.217 146 D C 0.204 176.510 176.300 0.011 0.000 1.050 146 D CA 0.226 54.241 54.000 0.025 0.000 0.856 146 D CB 0.667 41.482 40.800 0.025 0.000 0.922 146 D HN 0.070 nan 8.370 nan 0.000 0.518 147 V N 2.672 122.600 119.914 0.024 0.000 2.350 147 V HA 0.141 4.261 4.120 0.000 0.000 0.276 147 V C 0.230 176.304 176.094 -0.032 0.000 1.028 147 V CA -0.724 61.571 62.300 -0.009 0.000 0.860 147 V CB 1.576 33.389 31.823 -0.016 0.000 0.990 147 V HN -0.164 nan 8.190 nan 0.000 0.453 148 K N 4.292 124.653 120.400 -0.066 0.000 2.143 148 K HA 0.665 4.985 4.320 0.000 0.000 0.272 148 K C -0.336 176.200 176.600 -0.106 0.000 1.001 148 K CA -0.420 55.808 56.287 -0.099 0.000 0.915 148 K CB 2.131 34.544 32.500 -0.146 0.000 1.047 148 K HN 0.558 nan 8.250 nan 0.000 0.458 149 V N -0.346 119.479 119.914 -0.148 0.000 2.864 149 V HA 0.812 4.932 4.120 0.000 0.000 0.314 149 V C -0.295 175.686 176.094 -0.189 0.000 1.073 149 V CA -1.060 61.125 62.300 -0.193 0.000 0.956 149 V CB 1.654 33.257 31.823 -0.367 0.000 1.023 149 V HN 0.939 nan 8.190 nan 0.000 0.435 150 M N 0.881 120.382 119.600 -0.164 0.000 2.895 150 M HA 0.609 5.089 4.480 0.000 0.000 0.271 150 M C -0.388 175.856 176.300 -0.094 0.000 1.174 150 M CA -0.614 54.609 55.300 -0.128 0.000 0.816 150 M CB 1.808 34.352 32.600 -0.094 0.000 1.647 150 M HN 0.613 nan 8.290 nan 0.000 0.506 151 N N -0.335 118.323 118.700 -0.071 0.000 2.778 151 N HA -0.175 4.565 4.740 0.000 0.000 0.249 151 N C -0.964 174.529 175.510 -0.029 0.000 1.069 151 N CA 1.553 54.585 53.050 -0.031 0.000 0.831 151 N CB -1.307 37.181 38.487 0.001 0.000 1.142 151 N HN 0.768 nan 8.380 nan 0.000 0.573 152 I N 0.450 120.973 120.570 -0.078 0.000 2.533 152 I HA 0.196 4.366 4.170 0.000 0.000 0.290 152 I C -0.318 175.714 176.117 -0.142 0.000 1.056 152 I CA -0.835 60.428 61.300 -0.062 0.000 1.057 152 I CB 1.524 39.523 38.000 -0.002 0.000 1.240 152 I HN -0.031 nan 8.210 nan 0.000 0.423 153 D N 8.748 129.096 120.400 -0.086 0.000 2.487 153 D HA 0.037 4.677 4.640 0.000 0.000 0.243 153 D C -1.843 174.311 176.300 -0.244 0.000 1.154 153 D CA -0.885 53.029 54.000 -0.143 0.000 0.876 153 D CB 1.783 42.609 40.800 0.043 0.000 1.161 153 D HN 0.323 nan 8.370 nan 0.000 0.478 154 P HA -0.078 nan 4.420 nan 0.000 0.220 154 P C 0.586 177.785 177.300 -0.170 0.000 1.148 154 P CA 0.691 63.519 63.100 -0.453 0.000 0.803 154 P CB 0.359 31.595 31.700 -0.773 0.000 0.782 155 D N -1.026 119.327 120.400 -0.078 0.000 2.149 155 D HA -0.085 4.555 4.640 0.000 0.000 0.201 155 D C 1.792 178.070 176.300 -0.036 0.000 0.972 155 D CA 0.743 54.763 54.000 0.034 0.000 0.835 155 D CB -0.671 40.240 40.800 0.185 0.000 0.966 155 D HN 0.071 nan 8.370 nan 0.000 0.476 156 L N 0.029 121.235 121.223 -0.028 0.000 2.093 156 L HA -0.031 4.309 4.340 0.000 0.000 0.208 156 L C 1.959 178.761 176.870 -0.114 0.000 1.085 156 L CA 1.188 55.980 54.840 -0.080 0.000 0.755 156 L CB -0.696 41.337 42.059 -0.044 0.000 0.904 156 L HN -0.084 nan 8.230 nan 0.000 0.435 157 F N 0.880 120.704 119.950 -0.210 0.000 2.161 157 F HA -0.198 4.329 4.527 0.000 0.000 0.300 157 F C 2.182 177.831 175.800 -0.252 0.000 1.089 157 F CA 1.819 59.693 58.000 -0.211 0.000 1.282 157 F CB -0.176 38.705 39.000 -0.199 0.000 1.010 157 F HN 0.246 nan 8.300 nan 0.000 0.485 158 E N -0.221 119.827 120.200 -0.252 0.000 2.478 158 E HA -0.123 4.228 4.350 0.000 0.000 0.198 158 E C 1.284 177.613 176.600 -0.452 0.000 1.046 158 E CA 0.561 56.636 56.400 -0.542 0.000 0.870 158 E CB -0.047 29.166 29.700 -0.811 0.000 0.818 158 E HN 0.473 nan 8.360 nan 0.000 0.527 159 K N 0.045 120.190 120.400 -0.426 0.000 2.373 159 K HA 0.187 4.507 4.320 0.000 0.000 0.202 159 K C 1.127 177.269 176.600 -0.764 0.000 1.025 159 K CA -0.110 55.881 56.287 -0.494 0.000 1.115 159 K CB 0.616 32.809 32.500 -0.511 0.000 0.858 159 K HN 0.071 nan 8.250 nan 0.000 0.525 160 L N 0.230 121.082 121.223 -0.619 0.000 2.599 160 L HA 0.069 4.409 4.340 0.000 0.000 0.230 160 L C 1.042 177.722 176.870 -0.315 0.000 1.141 160 L CA 0.552 55.073 54.840 -0.531 0.000 0.877 160 L CB -0.286 41.531 42.059 -0.404 0.000 1.009 160 L HN 0.462 nan 8.230 nan 0.000 0.447 161 G N 0.955 109.594 108.800 -0.268 0.000 2.143 161 G HA2 -0.288 3.672 3.960 0.000 0.000 0.248 161 G HA3 -0.288 3.672 3.960 0.000 0.000 0.248 161 G C 0.241 175.061 174.900 -0.134 0.000 0.991 161 G CA -0.200 44.815 45.100 -0.143 0.000 0.689 161 G HN 0.307 nan 8.290 nan 0.000 0.522 162 I N 0.656 121.100 120.570 -0.210 0.000 2.556 162 I HA 0.256 4.426 4.170 0.000 0.000 0.284 162 I C 0.710 176.770 176.117 -0.096 0.000 1.114 162 I CA 0.516 61.708 61.300 -0.180 0.000 1.418 162 I CB 0.810 38.606 38.000 -0.339 0.000 1.394 162 I HN 0.173 nan 8.210 nan 0.000 0.552 163 Q N 5.923 125.709 119.800 -0.023 0.000 2.304 163 Q HA 0.285 4.625 4.340 0.000 0.000 0.270 163 Q C -0.873 175.175 176.000 0.079 0.000 1.035 163 Q CA -0.689 55.118 55.803 0.007 0.000 0.781 163 Q CB 2.664 31.381 28.738 -0.035 0.000 1.261 163 Q HN 0.530 nan 8.270 nan 0.000 0.444 164 E N 3.488 123.728 120.200 0.067 0.000 2.152 164 E HA 0.218 4.569 4.350 0.000 0.000 0.285 164 E C -1.195 175.473 176.600 0.112 0.000 1.043 164 E CA -0.158 56.303 56.400 0.101 0.000 0.839 164 E CB 0.753 30.531 29.700 0.130 0.000 1.069 164 E HN 0.315 nan 8.360 nan 0.000 0.399 165 K N 4.294 124.792 120.400 0.163 0.000 2.565 165 K HA 0.186 4.506 4.320 0.000 0.000 0.249 165 K C -0.886 175.793 176.600 0.131 0.000 0.958 165 K CA -0.642 55.719 56.287 0.122 0.000 0.806 165 K CB 0.819 33.363 32.500 0.074 0.000 1.194 165 K HN 0.607 nan 8.250 nan 0.000 0.434 166 N N 2.763 121.515 118.700 0.087 0.000 2.714 166 N HA -0.226 4.514 4.740 0.000 0.000 0.252 166 N C 0.484 176.042 175.510 0.081 0.000 1.014 166 N CA 1.499 54.592 53.050 0.071 0.000 0.735 166 N CB -1.121 37.403 38.487 0.061 0.000 0.924 166 N HN 1.126 nan 8.380 nan 0.000 0.540 167 G N -1.324 107.543 108.800 0.112 0.000 2.184 167 G HA2 -0.364 3.596 3.960 0.000 0.000 0.264 167 G HA3 -0.364 3.596 3.960 0.000 0.000 0.264 167 G C 0.030 175.028 174.900 0.163 0.000 0.975 167 G CA 1.070 46.266 45.100 0.159 0.000 0.642 167 G HN 0.551 nan 8.290 nan 0.000 0.536 168 K N -0.164 120.283 120.400 0.079 0.000 2.156 168 K HA 0.690 5.010 4.320 0.000 0.000 0.254 168 K C -0.225 176.323 176.600 -0.087 0.000 0.950 168 K CA -0.877 55.385 56.287 -0.042 0.000 0.849 168 K CB 1.965 34.394 32.500 -0.119 0.000 1.100 168 K HN 0.165 nan 8.250 nan 0.000 0.434 169 I N 3.386 123.839 120.570 -0.194 0.000 2.328 169 I HA 0.142 4.312 4.170 0.000 0.000 0.287 169 I C 0.048 176.056 176.117 -0.181 0.000 1.012 169 I CA -0.564 60.638 61.300 -0.163 0.000 1.195 169 I CB 0.529 38.395 38.000 -0.222 0.000 1.350 169 I HN 0.343 nan 8.210 nan 0.000 0.464 170 H N 5.993 125.023 119.070 -0.068 0.000 2.562 170 H HA 0.422 4.978 4.556 0.000 0.000 0.314 170 H C -0.713 174.573 175.328 -0.070 0.000 1.079 170 H CA -0.436 55.578 56.048 -0.057 0.000 1.349 170 H CB 2.022 31.756 29.762 -0.046 0.000 1.432 170 H HN 0.222 nan 8.280 nan 0.000 0.479 171 V N 6.239 126.169 119.914 0.028 0.000 2.443 171 V HA 0.183 4.304 4.120 0.000 0.000 0.293 171 V C -2.282 173.809 176.094 -0.004 0.000 1.021 171 V CA -1.995 60.295 62.300 -0.015 0.000 0.848 171 V CB 1.739 33.539 31.823 -0.038 0.000 0.998 171 V HN 0.628 nan 8.190 nan 0.000 0.424 172 P HA 0.242 nan 4.420 nan 0.000 0.267 172 P C -0.586 176.711 177.300 -0.005 0.000 1.209 172 P CA 0.244 63.342 63.100 -0.003 0.000 0.763 172 P CB 0.887 32.586 31.700 -0.003 0.000 0.816 173 V N 1.340 121.251 119.914 -0.004 0.000 3.078 173 V HA 0.466 4.586 4.120 0.000 0.000 0.311 173 V C 0.866 176.956 176.094 -0.008 0.000 1.138 173 V CA -0.676 61.620 62.300 -0.008 0.000 1.007 173 V CB 1.852 33.666 31.823 -0.016 0.000 1.045 173 V HN 0.275 nan 8.190 nan 0.000 0.432 174 V N -1.310 118.597 119.914 -0.010 0.000 3.506 174 V HA 0.822 4.943 4.120 0.000 0.000 0.263 174 V C 0.706 176.791 176.094 -0.016 0.000 1.203 174 V CA 0.878 63.171 62.300 -0.011 0.000 1.133 174 V CB -0.396 31.422 31.823 -0.009 0.000 0.802 174 V HN 2.051 nan 8.190 nan 0.000 0.459 175 A N -0.195 122.611 122.820 -0.022 0.000 2.605 175 A HA 0.704 5.024 4.320 0.000 0.000 0.294 175 A C -1.015 176.546 177.584 -0.039 0.000 1.062 175 A CA -0.889 51.131 52.037 -0.030 0.000 0.682 175 A CB 1.334 20.315 19.000 -0.031 0.000 1.278 175 A HN 0.247 nan 8.150 nan 0.000 0.410 176 K N 1.578 121.953 120.400 -0.043 0.000 2.316 176 K HA 0.584 4.904 4.320 0.000 0.000 0.267 176 K C -1.215 175.340 176.600 -0.074 0.000 1.025 176 K CA -0.068 56.187 56.287 -0.052 0.000 0.896 176 K CB 1.428 33.904 32.500 -0.039 0.000 1.124 176 K HN 0.574 nan 8.250 nan 0.000 0.451 177 I N 5.499 126.007 120.570 -0.103 0.000 2.321 177 I HA 0.253 4.423 4.170 0.000 0.000 0.291 177 I C -2.122 173.883 176.117 -0.186 0.000 0.998 177 I CA -2.581 58.630 61.300 -0.148 0.000 1.227 177 I CB 1.260 39.159 38.000 -0.169 0.000 1.368 177 I HN 0.308 nan 8.210 nan 0.000 0.466 178 P HA 0.097 nan 4.420 nan 0.000 0.272 178 P C 0.408 177.512 177.300 -0.327 0.000 1.230 178 P CA -0.277 62.671 63.100 -0.254 0.000 0.788 178 P CB 0.908 32.405 31.700 -0.339 0.000 0.949 179 A N 2.294 125.018 122.820 -0.161 0.000 1.940 179 A HA -0.241 4.079 4.320 0.000 0.000 0.219 179 A C 1.916 179.471 177.584 -0.049 0.000 1.176 179 A CA 1.814 53.778 52.037 -0.122 0.000 0.631 179 A CB -1.852 17.335 19.000 0.312 0.000 0.814 179 A HN 0.812 nan 8.150 nan 0.000 0.446 180 H N -2.287 116.798 119.070 0.025 0.000 2.545 180 H HA 0.080 4.636 4.556 0.000 0.000 0.282 180 H C 1.151 176.481 175.328 0.004 0.000 1.020 180 H CA 1.105 57.165 56.048 0.020 0.000 1.243 180 H CB -0.379 29.382 29.762 -0.001 0.000 1.377 180 H HN 0.354 nan 8.280 nan 0.000 0.581 181 M N 0.898 120.306 119.600 -0.320 0.000 2.561 181 M HA 0.161 4.641 4.480 0.000 0.000 0.238 181 M C 0.048 176.282 176.300 -0.110 0.000 1.131 181 M CA 0.187 55.387 55.300 -0.167 0.000 1.046 181 M CB -0.097 32.360 32.600 -0.238 0.000 1.532 181 M HN 0.171 nan 8.290 nan 0.000 0.497 182 M N -0.443 119.106 119.600 -0.085 0.000 2.264 182 M HA 0.500 4.980 4.480 0.000 0.000 0.352 182 M C 0.928 177.284 176.300 0.092 0.000 1.173 182 M CA -0.122 55.152 55.300 -0.044 0.000 1.075 182 M CB 1.031 33.615 32.600 -0.027 0.000 1.621 182 M HN 0.161 nan 8.290 nan 0.000 0.457 183 G N 0.641 109.486 108.800 0.075 0.000 3.259 183 G HA2 0.197 4.157 3.960 0.000 0.000 0.193 183 G HA3 0.197 4.157 3.960 0.000 0.000 0.193 183 G C -0.560 174.402 174.900 0.103 0.000 1.457 183 G CA -0.280 44.868 45.100 0.079 0.000 0.771 183 G HN 0.597 nan 8.290 nan 0.000 0.765 184 S N 0.366 116.049 115.700 -0.030 0.000 2.702 184 S HA 0.351 4.821 4.470 0.000 0.000 0.314 184 S C 1.406 176.088 174.600 0.137 0.000 1.244 184 S CA 1.849 60.017 58.200 -0.053 0.000 1.058 184 S CB -0.287 62.714 63.200 -0.331 0.000 0.783 184 S HN 2.168 nan 8.310 nan 0.000 0.503 185 G N 4.202 113.079 108.800 0.128 0.000 2.307 185 G HA2 -0.208 3.752 3.960 0.000 0.000 0.210 185 G HA3 -0.208 3.752 3.960 0.000 0.000 0.210 185 G C 0.245 175.173 174.900 0.048 0.000 1.005 185 G CA -0.167 45.019 45.100 0.144 0.000 0.634 185 G HN 0.772 nan 8.290 nan 0.000 0.496 186 I N 1.923 122.547 120.570 0.090 0.000 2.826 186 I HA 0.278 4.448 4.170 0.000 0.000 0.295 186 I C 1.799 177.891 176.117 -0.041 0.000 1.213 186 I CA 2.177 63.464 61.300 -0.023 0.000 1.436 186 I CB 0.386 38.433 38.000 0.077 0.000 1.348 186 I HN 1.227 nan 8.210 nan 0.000 0.570 187 G N 4.038 112.785 108.800 -0.089 0.000 2.175 187 G HA2 -0.202 3.758 3.960 0.000 0.000 0.244 187 G HA3 -0.202 3.758 3.960 0.000 0.000 0.244 187 G C 0.412 175.285 174.900 -0.044 0.000 0.982 187 G CA -0.097 44.971 45.100 -0.053 0.000 0.641 187 G HN 1.052 nan 8.290 nan 0.000 0.527 188 A N 0.704 123.489 122.820 -0.057 0.000 2.498 188 A HA 0.612 4.932 4.320 0.000 0.000 0.239 188 A C 1.821 179.383 177.584 -0.036 0.000 1.068 188 A CA 1.256 53.272 52.037 -0.036 0.000 0.766 188 A CB 0.242 19.223 19.000 -0.031 0.000 1.003 188 A HN 1.573 nan 8.150 nan 0.000 0.497 189 S N 0.968 116.659 115.700 -0.016 0.000 2.399 189 S HA -0.002 4.468 4.470 0.000 0.000 0.231 189 S C 0.901 175.504 174.600 0.006 0.000 1.022 189 S CA 1.147 59.344 58.200 -0.004 0.000 0.983 189 S CB -0.246 62.955 63.200 0.002 0.000 0.803 189 S HN 1.173 nan 8.310 nan 0.000 0.480 190 S N 0.512 116.211 115.700 -0.003 0.000 2.677 190 S HA 0.436 4.906 4.470 0.000 0.000 0.283 190 S C 0.725 175.314 174.600 -0.020 0.000 1.159 190 S CA -0.241 57.960 58.200 0.002 0.000 1.001 190 S CB 1.519 64.730 63.200 0.017 0.000 1.032 190 S HN 0.345 nan 8.310 nan 0.000 0.487 191 S N 3.734 119.409 115.700 -0.043 0.000 2.500 191 S HA -0.039 4.431 4.470 0.000 0.000 0.239 191 S C 1.741 176.333 174.600 -0.014 0.000 0.989 191 S CA 0.771 58.944 58.200 -0.045 0.000 0.951 191 S CB -0.393 62.763 63.200 -0.073 0.000 0.759 191 S HN 0.958 nan 8.310 nan 0.000 0.523 192 A N 1.548 124.361 122.820 -0.012 0.000 2.168 192 A HA 0.181 4.501 4.320 0.000 0.000 0.215 192 A C 2.063 179.657 177.584 0.017 0.000 1.152 192 A CA 1.001 53.037 52.037 -0.002 0.000 0.716 192 A CB -0.422 18.575 19.000 -0.006 0.000 0.794 192 A HN 0.814 nan 8.150 nan 0.000 0.465 193 S N -2.757 112.956 115.700 0.022 0.000 2.819 193 S HA 0.404 4.874 4.470 0.000 0.000 0.249 193 S C 0.137 174.765 174.600 0.046 0.000 1.030 193 S CA 0.403 58.622 58.200 0.032 0.000 1.052 193 S CB 0.023 63.237 63.200 0.023 0.000 1.017 193 S HN 0.377 nan 8.310 nan 0.000 0.576 194 T N 1.940 116.531 114.554 0.061 0.000 2.786 194 T HA 0.426 4.776 4.350 0.000 0.000 0.316 194 T C -2.307 172.479 174.700 0.143 0.000 1.503 194 T CA -0.549 61.609 62.100 0.097 0.000 1.019 194 T CB 1.574 70.487 68.868 0.076 0.000 1.415 194 T HN 0.356 nan 8.240 nan 0.000 0.496 195 D N 1.026 121.556 120.400 0.217 0.000 2.432 195 D HA 0.505 5.145 4.640 0.000 0.000 0.258 195 D C -0.619 175.894 176.300 0.355 0.000 1.146 195 D CA -0.186 53.974 54.000 0.267 0.000 1.015 195 D CB 0.725 41.681 40.800 0.260 0.000 1.107 195 D HN 0.603 nan 8.370 nan 0.000 0.529 196 Y N -2.668 117.690 120.300 0.096 0.000 2.588 196 Y HA 0.570 5.120 4.550 0.000 0.000 0.343 196 Y C -1.632 174.298 175.900 0.049 0.000 1.065 196 Y CA -1.714 56.443 58.100 0.094 0.000 1.038 196 Y CB 0.655 39.165 38.460 0.084 0.000 1.297 196 Y HN 0.047 nan 8.280 nan 0.000 0.467 197 D N 2.174 122.596 120.400 0.036 0.000 2.198 197 D HA 0.385 5.025 4.640 0.000 0.000 0.245 197 D C -0.300 175.892 176.300 -0.180 0.000 1.079 197 D CA -0.040 53.916 54.000 -0.074 0.000 0.854 197 D CB 1.617 42.442 40.800 0.042 0.000 1.148 197 D HN 0.614 nan 8.370 nan 0.000 0.456 198 I N 2.465 122.915 120.570 -0.201 0.000 2.379 198 I HA 0.057 4.227 4.170 0.000 0.000 0.290 198 I C 1.185 177.263 176.117 -0.064 0.000 1.063 198 I CA -0.186 61.021 61.300 -0.156 0.000 1.351 198 I CB 0.376 38.296 38.000 -0.134 0.000 1.410 198 I HN 0.269 nan 8.210 nan 0.000 0.505 199 M N 5.413 124.994 119.600 -0.032 0.000 3.310 199 M HA 0.524 5.004 4.480 0.000 0.000 0.233 199 M C 0.061 176.394 176.300 0.054 0.000 1.267 199 M CA -0.252 55.062 55.300 0.023 0.000 1.301 199 M CB -0.016 32.602 32.600 0.030 0.000 1.186 199 M HN 0.475 nan 8.290 nan 0.000 0.515 200 A N 0.632 123.497 122.820 0.075 0.000 2.276 200 A HA 0.557 4.877 4.320 0.000 0.000 0.300 200 A C 0.974 178.668 177.584 0.184 0.000 1.235 200 A CA -0.720 51.378 52.037 0.102 0.000 0.867 200 A CB 0.474 19.529 19.000 0.093 0.000 1.137 200 A HN 0.662 nan 8.150 nan 0.000 0.527 201 S N 2.468 118.242 115.700 0.123 0.000 2.423 201 S HA -0.027 4.443 4.470 0.000 0.000 0.231 201 S C 0.690 175.363 174.600 0.123 0.000 1.014 201 S CA 0.721 59.013 58.200 0.154 0.000 0.965 201 S CB -0.188 63.062 63.200 0.083 0.000 0.785 201 S HN 0.784 nan 8.310 nan 0.000 0.495 202 N N 0.436 119.083 118.700 -0.087 0.000 2.242 202 N HA 0.282 5.022 4.740 0.000 0.000 0.292 202 N C -2.651 172.536 175.510 -0.538 0.000 1.125 202 N CA -1.600 51.213 53.050 -0.395 0.000 0.783 202 N CB 2.112 40.475 38.487 -0.206 0.000 1.558 202 N HN -0.141 nan 8.380 nan 0.000 0.472 203 P HA -0.096 nan 4.420 nan 0.000 0.218 203 P C 0.660 177.822 177.300 -0.230 0.000 1.148 203 P CA 1.406 64.213 63.100 -0.489 0.000 0.822 203 P CB 0.586 32.030 31.700 -0.426 0.000 0.784 204 E N 0.185 120.262 120.200 -0.206 0.000 2.118 204 E HA -0.180 4.170 4.350 0.000 0.000 0.195 204 E C 1.650 178.199 176.600 -0.085 0.000 0.992 204 E CA 1.204 57.533 56.400 -0.119 0.000 0.804 204 E CB -1.055 28.585 29.700 -0.101 0.000 0.741 204 E HN 0.304 nan 8.360 nan 0.000 0.458 205 D N -0.170 120.177 120.400 -0.088 0.000 2.315 205 D HA -0.149 4.491 4.640 0.000 0.000 0.211 205 D C 1.084 177.364 176.300 -0.034 0.000 0.977 205 D CA 0.875 54.849 54.000 -0.043 0.000 0.894 205 D CB 0.046 40.830 40.800 -0.027 0.000 0.910 205 D HN 0.275 nan 8.370 nan 0.000 0.490 206 L N -0.941 120.250 121.223 -0.053 0.000 2.769 206 L HA 0.284 4.624 4.340 0.000 0.000 0.240 206 L C 1.220 178.064 176.870 -0.044 0.000 1.163 206 L CA -0.072 54.739 54.840 -0.048 0.000 0.962 206 L CB 0.283 42.315 42.059 -0.046 0.000 1.258 206 L HN -0.055 nan 8.230 nan 0.000 0.513 207 G N 1.527 110.301 108.800 -0.043 0.000 2.221 207 G HA2 -0.225 3.735 3.960 0.000 0.000 0.265 207 G HA3 -0.225 3.735 3.960 0.000 0.000 0.265 207 G C 0.035 174.911 174.900 -0.040 0.000 1.041 207 G CA 0.435 45.513 45.100 -0.037 0.000 0.807 207 G HN 0.334 nan 8.290 nan 0.000 0.502 208 V N -4.786 115.097 119.914 -0.053 0.000 3.078 208 V HA 0.935 5.055 4.120 0.000 0.000 0.311 208 V C 0.914 176.969 176.094 -0.065 0.000 1.138 208 V CA -0.151 62.120 62.300 -0.048 0.000 1.007 208 V CB 1.306 33.108 31.823 -0.036 0.000 1.045 208 V HN 1.278 nan 8.190 nan 0.000 0.432 209 A N 1.012 123.799 122.820 -0.054 0.000 2.016 209 A HA 0.293 4.613 4.320 0.000 0.000 0.217 209 A C 0.672 178.214 177.584 -0.071 0.000 1.162 209 A CA 1.724 53.723 52.037 -0.063 0.000 0.662 209 A CB -0.483 18.489 19.000 -0.046 0.000 0.812 209 A HN 1.072 nan 8.150 nan 0.000 0.450 210 D N -2.724 117.649 120.400 -0.045 0.000 2.609 210 D HA 0.529 5.169 4.640 0.000 0.000 0.239 210 D C -1.814 174.509 176.300 0.039 0.000 1.229 210 D CA -0.357 53.638 54.000 -0.009 0.000 0.808 210 D CB 1.485 42.288 40.800 0.005 0.000 1.448 210 D HN 0.004 nan 8.370 nan 0.000 0.433 211 L N 1.582 122.887 121.223 0.137 0.000 2.409 211 L HA 0.562 4.902 4.340 0.000 0.000 0.272 211 L C -1.110 175.835 176.870 0.125 0.000 0.980 211 L CA -0.323 54.599 54.840 0.137 0.000 0.826 211 L CB 1.546 43.735 42.059 0.216 0.000 1.268 211 L HN 0.326 nan 8.230 nan 0.000 0.407 212 K N 4.800 125.237 120.400 0.062 0.000 2.156 212 K HA 0.573 4.893 4.320 0.000 0.000 0.254 212 K C -0.935 175.679 176.600 0.023 0.000 0.950 212 K CA -0.776 55.543 56.287 0.054 0.000 0.849 212 K CB 1.616 34.137 32.500 0.036 0.000 1.100 212 K HN 0.534 nan 8.250 nan 0.000 0.434 213 L N 1.912 123.155 121.223 0.033 0.000 2.601 213 L HA -0.042 4.298 4.340 0.000 0.000 0.277 213 L C 1.323 178.190 176.870 -0.004 0.000 1.219 213 L CA 0.954 55.798 54.840 0.007 0.000 0.915 213 L CB -0.177 41.898 42.059 0.027 0.000 1.160 213 L HN 1.120 nan 8.230 nan 0.000 0.494 214 G N 1.663 110.454 108.800 -0.016 0.000 2.175 214 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 214 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 214 G C 0.059 174.950 174.900 -0.016 0.000 0.982 214 G CA -0.270 44.818 45.100 -0.019 0.000 0.641 214 G HN 0.616 nan 8.290 nan 0.000 0.527 215 D N 0.534 120.925 120.400 -0.016 0.000 2.424 215 D HA 0.435 5.075 4.640 0.000 0.000 0.244 215 D C 1.061 177.355 176.300 -0.009 0.000 1.134 215 D CA 0.153 54.146 54.000 -0.011 0.000 0.881 215 D CB 0.719 41.514 40.800 -0.009 0.000 1.191 215 D HN 0.378 nan 8.370 nan 0.000 0.445 216 I N 2.216 122.786 120.570 0.000 0.000 2.342 216 I HA 0.232 4.402 4.170 0.000 0.000 0.291 216 I C 0.351 176.461 176.117 -0.012 0.000 1.010 216 I CA -0.634 60.665 61.300 -0.000 0.000 1.308 216 I CB 0.941 38.947 38.000 0.011 0.000 1.400 216 I HN 0.068 nan 8.210 nan 0.000 0.488 217 V N 2.806 122.707 119.914 -0.022 0.000 3.102 217 V HA 0.951 5.071 4.120 0.000 0.000 0.312 217 V C -0.363 175.711 176.094 -0.034 0.000 1.135 217 V CA -0.834 61.445 62.300 -0.034 0.000 1.022 217 V CB 1.729 33.520 31.823 -0.053 0.000 1.056 217 V HN 0.764 nan 8.190 nan 0.000 0.436 218 A N 2.671 125.466 122.820 -0.041 0.000 2.324 218 A HA 0.903 5.223 4.320 0.000 0.000 0.330 218 A C -0.557 176.988 177.584 -0.065 0.000 1.165 218 A CA -0.744 51.269 52.037 -0.041 0.000 0.813 218 A CB 0.763 19.741 19.000 -0.036 0.000 1.197 218 A HN 0.914 nan 8.150 nan 0.000 0.484 219 I N 2.171 122.705 120.570 -0.061 0.000 2.354 219 I HA 0.183 4.353 4.170 0.000 0.000 0.286 219 I C 0.014 176.083 176.117 -0.080 0.000 1.007 219 I CA -0.165 61.070 61.300 -0.108 0.000 1.167 219 I CB 1.575 39.506 38.000 -0.115 0.000 1.320 219 I HN 0.714 nan 8.210 nan 0.000 0.458 220 Q N 5.343 125.084 119.800 -0.097 0.000 2.332 220 Q HA 0.094 4.434 4.340 0.000 0.000 0.263 220 Q C -0.280 175.706 176.000 -0.023 0.000 0.979 220 Q CA -0.017 55.755 55.803 -0.051 0.000 0.885 220 Q CB 0.593 29.308 28.738 -0.038 0.000 1.218 220 Q HN 0.527 nan 8.270 nan 0.000 0.405 221 D N 0.967 121.362 120.400 -0.009 0.000 2.945 221 D HA -0.193 4.447 4.640 0.000 0.000 0.225 221 D C -0.797 175.559 176.300 0.093 0.000 1.158 221 D CA 1.136 55.104 54.000 -0.054 0.000 0.805 221 D CB -1.255 39.504 40.800 -0.067 0.000 1.098 221 D HN 0.622 nan 8.370 nan 0.000 0.426 222 H N 0.172 119.226 119.070 -0.028 0.000 2.547 222 H HA 0.350 4.906 4.556 0.000 0.000 0.342 222 H C -0.427 174.896 175.328 -0.009 0.000 1.048 222 H CA -0.878 55.182 56.048 0.021 0.000 1.204 222 H CB 1.705 31.547 29.762 0.134 0.000 1.493 222 H HN -0.086 nan 8.280 nan 0.000 0.511 223 D N 1.907 122.325 120.400 0.029 0.000 2.225 223 D HA 0.072 4.713 4.640 0.000 0.000 0.248 223 D C -0.004 176.269 176.300 -0.045 0.000 1.096 223 D CA -0.334 53.656 54.000 -0.017 0.000 0.863 223 D CB 0.802 41.578 40.800 -0.040 0.000 1.156 223 D HN 0.456 nan 8.370 nan 0.000 0.450 224 N N 2.492 121.159 118.700 -0.055 0.000 2.416 224 N HA 0.052 4.792 4.740 0.000 0.000 0.267 224 N C 0.412 175.820 175.510 -0.169 0.000 1.294 224 N CA -0.068 52.925 53.050 -0.095 0.000 0.891 224 N CB 0.932 39.396 38.487 -0.039 0.000 1.238 224 N HN 0.250 nan 8.380 nan 0.000 0.508 225 S N -0.039 115.514 115.700 -0.245 0.000 2.382 225 S HA -0.048 4.422 4.470 0.000 0.000 0.228 225 S C 0.704 174.766 174.600 -0.896 0.000 1.027 225 S CA 1.407 59.267 58.200 -0.566 0.000 0.991 225 S CB 0.142 62.946 63.200 -0.659 0.000 0.823 225 S HN 0.429 nan 8.310 nan 0.000 0.469 226 Y N -0.092 120.181 120.300 -0.045 0.000 3.147 226 Y HA 0.482 5.033 4.550 0.000 0.000 0.153 226 Y C 1.576 177.441 175.900 -0.058 0.000 0.875 226 Y CA -0.531 57.542 58.100 -0.044 0.000 1.849 226 Y CB -0.817 37.620 38.460 -0.038 0.000 1.322 226 Y HN 0.175 nan 8.280 nan 0.000 0.348 227 G N 0.809 109.670 108.800 0.102 0.000 2.599 227 G HA2 0.432 4.392 3.960 0.000 0.000 0.264 227 G HA3 0.432 4.392 3.960 0.000 0.000 0.264 227 G C -0.993 173.849 174.900 -0.097 0.000 1.200 227 G CA -0.306 44.791 45.100 -0.005 0.000 0.896 227 G HN 0.034 nan 8.290 nan 0.000 0.536 228 V N 0.713 120.527 119.914 -0.167 0.000 2.498 228 V HA 0.535 4.655 4.120 0.000 0.000 0.279 228 V C 1.235 177.097 176.094 -0.386 0.000 1.048 228 V CA 1.098 63.192 62.300 -0.344 0.000 0.967 228 V CB 0.615 32.162 31.823 -0.460 0.000 0.988 228 V HN 1.750 nan 8.190 nan 0.000 0.473 229 G N 3.848 112.379 108.800 -0.448 0.000 2.171 229 G HA2 -0.233 3.727 3.960 0.000 0.000 0.238 229 G HA3 -0.233 3.727 3.960 0.000 0.000 0.238 229 G C 0.034 174.618 174.900 -0.528 0.000 1.039 229 G CA 0.204 45.002 45.100 -0.504 0.000 0.759 229 G HN 0.868 nan 8.290 nan 0.000 0.501 230 K N 0.477 120.685 120.400 -0.321 0.000 2.382 230 K HA 0.361 4.681 4.320 0.000 0.000 0.286 230 K C 0.346 176.830 176.600 -0.194 0.000 1.062 230 K CA -0.820 55.356 56.287 -0.184 0.000 1.000 230 K CB -0.246 32.203 32.500 -0.086 0.000 0.954 230 K HN 0.369 nan 8.250 nan 0.000 0.470 231 Y N 4.657 124.843 120.300 -0.190 0.000 2.544 231 Y HA 0.139 4.689 4.550 0.000 0.000 0.330 231 Y C -0.289 175.625 175.900 0.024 0.000 1.136 231 Y CA 0.474 58.573 58.100 -0.002 0.000 1.417 231 Y CB 0.424 38.921 38.460 0.062 0.000 1.229 231 Y HN 0.661 nan 8.280 nan 0.000 0.532 232 R N 5.613 125.717 120.500 -0.661 0.000 2.518 232 R HA 0.214 4.554 4.340 0.000 0.000 0.287 232 R C -1.418 174.529 176.300 -0.587 0.000 1.135 232 R CA -1.061 54.748 56.100 -0.486 0.000 0.967 232 R CB 0.977 31.162 30.300 -0.192 0.000 1.212 232 R HN 0.655 nan 8.270 nan 0.000 0.422 233 K N 1.970 122.061 120.400 -0.514 0.000 2.447 233 K HA 0.202 4.522 4.320 0.000 0.000 0.281 233 K C 0.863 177.374 176.600 -0.148 0.000 1.031 233 K CA 1.811 57.934 56.287 -0.274 0.000 1.019 233 K CB 0.575 33.035 32.500 -0.066 0.000 0.918 233 K HN 0.740 nan 8.250 nan 0.000 0.476 234 G N 2.094 110.829 108.800 -0.108 0.000 2.217 234 G HA2 -0.275 3.685 3.960 0.000 0.000 0.246 234 G HA3 -0.275 3.685 3.960 0.000 0.000 0.246 234 G C 0.243 175.103 174.900 -0.066 0.000 0.990 234 G CA -0.006 45.054 45.100 -0.067 0.000 0.627 234 G HN 0.960 nan 8.290 nan 0.000 0.522 235 A N -0.421 122.346 122.820 -0.088 0.000 2.425 235 A HA 0.714 5.034 4.320 0.000 0.000 0.242 235 A C 0.308 177.871 177.584 -0.035 0.000 1.077 235 A CA 0.682 52.685 52.037 -0.057 0.000 0.781 235 A CB 1.387 20.352 19.000 -0.057 0.000 1.020 235 A HN 1.627 nan 8.150 nan 0.000 0.494 236 V N 1.591 121.492 119.914 -0.022 0.000 2.789 236 V HA 0.674 4.794 4.120 0.000 0.000 0.311 236 V C -0.175 175.922 176.094 0.005 0.000 1.073 236 V CA -0.268 62.025 62.300 -0.011 0.000 0.921 236 V CB 2.444 34.251 31.823 -0.027 0.000 1.009 236 V HN 1.020 nan 8.190 nan 0.000 0.426 237 S N 6.283 121.998 115.700 0.025 0.000 2.532 237 S HA 0.727 5.197 4.470 0.000 0.000 0.301 237 S C -0.980 173.631 174.600 0.018 0.000 1.083 237 S CA -0.552 57.670 58.200 0.037 0.000 1.025 237 S CB 1.569 64.829 63.200 0.100 0.000 1.056 237 S HN 0.571 nan 8.310 nan 0.000 0.494 238 I N 2.145 122.727 120.570 0.020 0.000 2.404 238 I HA 0.687 4.857 4.170 0.000 0.000 0.293 238 I C 0.669 176.803 176.117 0.029 0.000 0.992 238 I CA -0.225 61.083 61.300 0.014 0.000 1.149 238 I CB 0.956 38.965 38.000 0.015 0.000 1.315 238 I HN 0.792 nan 8.210 nan 0.000 0.446 239 G N 4.617 113.426 108.800 0.015 0.000 2.866 239 G HA2 0.702 4.662 3.960 0.000 0.000 0.289 239 G HA3 0.702 4.662 3.960 0.000 0.000 0.289 239 G C -1.752 173.150 174.900 0.003 0.000 1.396 239 G CA -0.440 44.672 45.100 0.021 0.000 0.848 239 G HN 0.284 nan 8.290 nan 0.000 0.515 240 V N 0.040 119.956 119.914 0.004 0.000 2.588 240 V HA 0.461 4.581 4.120 0.000 0.000 0.304 240 V C -0.049 176.027 176.094 -0.029 0.000 1.042 240 V CA -0.743 61.555 62.300 -0.004 0.000 0.877 240 V CB 1.722 33.553 31.823 0.015 0.000 0.996 240 V HN 0.579 nan 8.190 nan 0.000 0.425 241 V N 5.424 125.308 119.914 -0.049 0.000 2.488 241 V HA 0.178 4.298 4.120 0.000 0.000 0.277 241 V C 0.916 176.962 176.094 -0.079 0.000 1.046 241 V CA 0.538 62.783 62.300 -0.092 0.000 0.986 241 V CB 1.359 33.128 31.823 -0.091 0.000 0.989 241 V HN 0.861 nan 8.190 nan 0.000 0.475 242 V N 1.462 121.304 119.914 -0.120 0.000 3.562 242 V HA 0.420 4.541 4.120 0.000 0.000 0.270 242 V C 0.252 176.341 176.094 -0.009 0.000 1.418 242 V CA 0.727 63.001 62.300 -0.043 0.000 1.033 242 V CB -0.422 31.410 31.823 0.015 0.000 0.820 242 V HN 1.034 nan 8.190 nan 0.000 0.441 243 H N -0.669 118.343 119.070 -0.098 0.000 2.990 243 H HA 0.809 5.365 4.556 0.000 0.000 0.343 243 H C -0.171 175.064 175.328 -0.155 0.000 1.270 243 H CA -0.199 55.770 56.048 -0.131 0.000 1.118 243 H CB 0.994 30.634 29.762 -0.203 0.000 1.861 243 H HN 0.225 nan 8.280 nan 0.000 0.544 244 S N 0.914 116.683 115.700 0.115 0.000 2.634 244 S HA 0.634 5.104 4.470 0.000 0.000 0.261 244 S C 0.672 175.232 174.600 -0.066 0.000 1.271 244 S CA -0.426 57.770 58.200 -0.006 0.000 0.985 244 S CB 0.343 63.563 63.200 0.035 0.000 0.968 244 S HN 1.108 nan 8.310 nan 0.000 0.568 245 A N -0.034 122.645 122.820 -0.236 0.000 2.455 245 A HA 0.472 4.792 4.320 0.000 0.000 0.244 245 A C 0.267 177.772 177.584 -0.132 0.000 1.099 245 A CA -0.315 51.563 52.037 -0.266 0.000 0.786 245 A CB -0.876 17.909 19.000 -0.359 0.000 1.051 245 A HN 1.002 nan 8.150 nan 0.000 0.508 246 C N -0.664 118.570 119.300 -0.110 0.000 2.802 246 C HA 0.528 4.988 4.460 0.000 0.000 0.307 246 C C 1.589 176.589 174.990 0.016 0.000 1.222 246 C CA 0.016 58.964 59.018 -0.118 0.000 1.580 246 C CB 1.245 28.809 27.740 -0.293 0.000 2.119 246 C HN 1.026 nan 8.230 nan 0.000 0.479 247 V N -0.310 119.630 119.914 0.043 0.000 3.354 247 V HA 0.138 4.258 4.120 0.000 0.000 0.258 247 V C 0.793 176.937 176.094 0.084 0.000 1.159 247 V CA 0.901 63.243 62.300 0.070 0.000 1.125 247 V CB -0.382 31.484 31.823 0.071 0.000 0.774 247 V HN 0.709 nan 8.190 nan 0.000 0.464 248 S N 1.246 117.005 115.700 0.099 0.000 2.632 248 S HA 0.761 5.232 4.470 0.000 0.000 0.271 248 S C 0.493 175.213 174.600 0.199 0.000 1.260 248 S CA 0.065 58.347 58.200 0.136 0.000 1.010 248 S CB 1.306 64.579 63.200 0.122 0.000 0.965 248 S HN 0.926 nan 8.310 nan 0.000 0.534 249 A N 0.922 123.847 122.820 0.175 0.000 2.546 249 A HA 0.480 4.800 4.320 0.000 0.000 0.243 249 A C 1.458 179.153 177.584 0.184 0.000 1.063 249 A CA 0.334 52.461 52.037 0.149 0.000 0.757 249 A CB -1.150 17.914 19.000 0.107 0.000 0.991 249 A HN 1.798 nan 8.150 nan 0.000 0.503 250 G N 1.483 110.348 108.800 0.107 0.000 2.159 250 G HA2 -0.193 3.767 3.960 0.000 0.000 0.256 250 G HA3 -0.193 3.767 3.960 0.000 0.000 0.256 250 G C 0.199 175.046 174.900 -0.088 0.000 0.977 250 G CA 0.612 45.719 45.100 0.013 0.000 0.652 250 G HN 1.068 nan 8.290 nan 0.000 0.531 251 H N -0.256 118.866 119.070 0.087 0.000 2.710 251 H HA 0.706 5.262 4.556 0.000 0.000 0.361 251 H C 0.587 175.919 175.328 0.007 0.000 1.175 251 H CA 0.274 56.369 56.048 0.078 0.000 1.206 251 H CB 1.950 31.777 29.762 0.110 0.000 1.750 251 H HN 0.856 nan 8.280 nan 0.000 0.553 252 G N 0.556 109.412 108.800 0.094 0.000 2.340 252 G HA2 0.145 4.105 3.960 0.000 0.000 0.299 252 G HA3 0.145 4.105 3.960 0.000 0.000 0.299 252 G C -3.196 171.630 174.900 -0.122 0.000 1.291 252 G CA -1.012 44.071 45.100 -0.027 0.000 0.841 252 G HN 0.223 nan 8.290 nan 0.000 0.500 253 P HA 0.328 nan 4.420 nan 0.000 0.264 253 P C 0.588 177.562 177.300 -0.544 0.000 1.193 253 P CA 0.540 63.376 63.100 -0.440 0.000 0.763 253 P CB 0.854 32.340 31.700 -0.356 0.000 0.810 254 G N 2.286 110.437 108.800 -1.083 0.000 2.503 254 G HA2 0.457 4.417 3.960 0.000 0.000 0.257 254 G HA3 0.457 4.417 3.960 0.000 0.000 0.257 254 G C -0.961 173.738 174.900 -0.335 0.000 1.214 254 G CA -0.276 44.435 45.100 -0.647 0.000 0.839 254 G HN 0.358 nan 8.290 nan 0.000 0.559 255 V N 1.483 121.297 119.914 -0.167 0.000 2.531 255 V HA 0.304 4.424 4.120 0.000 0.000 0.301 255 V C -0.176 175.950 176.094 0.055 0.000 1.034 255 V CA -0.700 61.545 62.300 -0.092 0.000 0.865 255 V CB 1.813 33.533 31.823 -0.172 0.000 0.995 255 V HN 0.540 nan 8.190 nan 0.000 0.424 256 V N 5.677 125.625 119.914 0.058 0.000 2.383 256 V HA 0.317 4.438 4.120 0.000 0.000 0.275 256 V C 0.218 176.365 176.094 0.088 0.000 1.036 256 V CA -0.501 61.858 62.300 0.097 0.000 0.889 256 V CB 1.777 33.646 31.823 0.078 0.000 0.985 256 V HN 0.636 nan 8.190 nan 0.000 0.459 257 V N 6.972 126.955 119.914 0.115 0.000 2.572 257 V HA 0.138 4.258 4.120 0.000 0.000 0.291 257 V C 1.097 177.217 176.094 0.043 0.000 1.039 257 V CA 0.449 62.803 62.300 0.090 0.000 1.055 257 V CB 1.042 32.926 31.823 0.101 0.000 0.969 257 V HN 0.894 nan 8.190 nan 0.000 0.482 258 I N 1.590 122.182 120.570 0.037 0.000 4.181 258 I HA 0.494 4.665 4.170 0.000 0.000 0.331 258 I C 0.363 176.490 176.117 0.017 0.000 1.312 258 I CA 0.389 61.705 61.300 0.027 0.000 1.146 258 I CB 0.487 38.524 38.000 0.062 0.000 1.074 258 I HN 0.579 nan 8.210 nan 0.000 0.402 259 M N 1.066 120.677 119.600 0.018 0.000 2.365 259 M HA 0.467 4.947 4.480 0.000 0.000 0.288 259 M C -1.661 174.635 176.300 -0.007 0.000 1.152 259 M CA -0.134 55.170 55.300 0.006 0.000 0.948 259 M CB 2.438 35.070 32.600 0.053 0.000 1.729 259 M HN 0.038 nan 8.290 nan 0.000 0.487 260 T N 2.454 116.988 114.554 -0.034 0.000 2.923 260 T HA 0.942 5.292 4.350 0.000 0.000 0.311 260 T C -0.745 173.927 174.700 -0.047 0.000 1.183 260 T CA 0.461 62.541 62.100 -0.034 0.000 1.020 260 T CB 1.921 70.763 68.868 -0.044 0.000 1.165 260 T HN 1.151 nan 8.240 nan 0.000 0.482 261 G N 2.453 111.230 108.800 -0.037 0.000 2.356 261 G HA2 0.402 4.363 3.960 0.000 0.000 0.281 261 G HA3 0.402 4.363 3.960 0.000 0.000 0.281 261 G C -1.864 173.017 174.900 -0.032 0.000 1.246 261 G CA -0.476 44.602 45.100 -0.036 0.000 0.889 261 G HN 0.819 nan 8.290 nan 0.000 0.486 262 D N -0.600 119.781 120.400 -0.031 0.000 2.181 262 D HA 0.431 5.071 4.640 0.000 0.000 0.248 262 D C 1.654 177.932 176.300 -0.038 0.000 1.020 262 D CA 0.057 54.038 54.000 -0.031 0.000 0.891 262 D CB 1.627 42.414 40.800 -0.023 0.000 1.187 262 D HN 0.554 nan 8.370 nan 0.000 0.443 263 E N 0.832 121.009 120.200 -0.039 0.000 2.204 263 E HA -0.225 4.125 4.350 0.000 0.000 0.195 263 E C 1.368 177.939 176.600 -0.047 0.000 0.990 263 E CA 1.220 57.594 56.400 -0.043 0.000 0.821 263 E CB -0.217 29.461 29.700 -0.037 0.000 0.750 263 E HN 0.349 nan 8.360 nan 0.000 0.477 264 S N 0.572 116.250 115.700 -0.037 0.000 2.447 264 S HA -0.080 4.390 4.470 0.000 0.000 0.233 264 S C 1.715 176.290 174.600 -0.043 0.000 1.006 264 S CA 0.960 59.139 58.200 -0.034 0.000 0.957 264 S CB 0.003 63.192 63.200 -0.018 0.000 0.773 264 S HN 0.266 nan 8.310 nan 0.000 0.507 265 K N -0.113 120.258 120.400 -0.049 0.000 2.387 265 K HA 0.422 4.742 4.320 0.000 0.000 0.197 265 K C -0.084 176.449 176.600 -0.112 0.000 1.127 265 K CA 0.200 56.451 56.287 -0.061 0.000 0.950 265 K CB 0.435 32.919 32.500 -0.027 0.000 1.017 265 K HN 0.350 nan 8.250 nan 0.000 0.519 266 I N 2.746 123.255 120.570 -0.100 0.000 2.330 266 I HA 0.214 4.384 4.170 0.000 0.000 0.289 266 I C -0.733 175.311 176.117 -0.123 0.000 1.001 266 I CA -0.528 60.704 61.300 -0.113 0.000 1.193 266 I CB 1.212 39.168 38.000 -0.074 0.000 1.345 266 I HN -0.076 nan 8.210 nan 0.000 0.461 267 L N 8.586 129.703 121.223 -0.176 0.000 2.337 267 L HA 0.429 4.769 4.340 0.000 0.000 0.269 267 L C -2.463 174.347 176.870 -0.099 0.000 1.018 267 L CA -1.842 52.892 54.840 -0.175 0.000 0.876 267 L CB 0.998 42.847 42.059 -0.349 0.000 1.236 267 L HN 0.250 nan 8.230 nan 0.000 0.436 268 P HA 0.168 nan 4.420 nan 0.000 0.276 268 P C -0.791 176.507 177.300 -0.003 0.000 1.235 268 P CA -0.094 62.990 63.100 -0.026 0.000 0.772 268 P CB 0.804 32.487 31.700 -0.028 0.000 0.871 269 E N 1.306 121.515 120.200 0.015 0.000 2.141 269 E HA 0.127 4.477 4.350 0.000 0.000 0.259 269 E C -0.561 176.045 176.600 0.009 0.000 0.883 269 E CA -0.545 55.871 56.400 0.026 0.000 0.744 269 E CB 0.761 30.496 29.700 0.059 0.000 1.150 269 E HN 0.381 nan 8.360 nan 0.000 0.420 270 E N 3.416 123.617 120.200 0.002 0.000 2.328 270 E HA 0.109 4.459 4.350 0.000 0.000 0.265 270 E C -0.321 176.278 176.600 -0.003 0.000 1.057 270 E CA -0.325 56.073 56.400 -0.004 0.000 0.916 270 E CB 0.405 30.100 29.700 -0.008 0.000 0.993 270 E HN 0.302 nan 8.360 nan 0.000 0.446 271 V N 1.749 121.661 119.914 -0.004 0.000 3.182 271 V HA 0.353 4.474 4.120 0.000 0.000 0.311 271 V C 1.143 177.233 176.094 -0.007 0.000 1.221 271 V CA -0.412 61.886 62.300 -0.004 0.000 1.060 271 V CB 1.683 33.505 31.823 -0.002 0.000 1.164 271 V HN 0.756 nan 8.190 nan 0.000 0.466 272 E N 0.658 120.853 120.200 -0.008 0.000 2.107 272 E HA -0.050 4.300 4.350 0.000 0.000 0.191 272 E C 0.819 177.412 176.600 -0.012 0.000 0.982 272 E CA 0.770 57.163 56.400 -0.010 0.000 0.809 272 E CB 0.427 30.120 29.700 -0.011 0.000 0.756 272 E HN 0.674 nan 8.360 nan 0.000 0.459 273 R N -0.165 120.329 120.500 -0.010 0.000 2.584 273 R HA 0.548 4.889 4.340 0.000 0.000 0.276 273 R C -1.964 174.334 176.300 -0.004 0.000 1.046 273 R CA -0.095 55.996 56.100 -0.015 0.000 0.906 273 R CB 2.265 32.549 30.300 -0.026 0.000 1.215 273 R HN 0.097 nan 8.270 nan 0.000 0.449 274 A N 4.238 127.056 122.820 -0.004 0.000 2.667 274 A HA 0.334 4.654 4.320 0.000 0.000 0.291 274 A C -1.736 175.854 177.584 0.009 0.000 1.123 274 A CA -0.713 51.338 52.037 0.024 0.000 0.832 274 A CB 0.916 19.932 19.000 0.027 0.000 1.396 274 A HN 0.643 nan 8.150 nan 0.000 0.401 275 N N 2.665 121.349 118.700 -0.026 0.000 2.425 275 N HA 0.255 4.995 4.740 0.000 0.000 0.289 275 N C 0.837 176.264 175.510 -0.138 0.000 1.074 275 N CA -0.395 52.615 53.050 -0.067 0.000 0.905 275 N CB 1.698 40.127 38.487 -0.096 0.000 1.586 275 N HN 0.684 nan 8.380 nan 0.000 0.490 276 I N 1.156 121.708 120.570 -0.031 0.000 2.567 276 I HA -0.157 4.013 4.170 0.000 0.000 0.257 276 I C 1.789 177.802 176.117 -0.172 0.000 1.184 276 I CA 1.277 62.592 61.300 0.026 0.000 1.451 276 I CB -0.233 37.800 38.000 0.055 0.000 1.089 276 I HN 0.406 nan 8.210 nan 0.000 0.441 277 S N 0.983 116.551 115.700 -0.220 0.000 2.419 277 S HA -0.189 4.281 4.470 0.000 0.000 0.233 277 S C 1.459 175.856 174.600 -0.338 0.000 1.016 277 S CA 1.266 59.311 58.200 -0.258 0.000 0.974 277 S CB -0.643 62.437 63.200 -0.200 0.000 0.786 277 S HN 0.501 nan 8.310 nan 0.000 0.492 278 D N 0.864 120.954 120.400 -0.517 0.000 2.263 278 D HA -0.050 4.591 4.640 0.000 0.000 0.208 278 D C 0.665 176.559 176.300 -0.677 0.000 0.971 278 D CA 1.031 54.646 54.000 -0.642 0.000 0.867 278 D CB -0.266 40.048 40.800 -0.809 0.000 0.929 278 D HN 0.693 nan 8.370 nan 0.000 0.492 279 Y N -0.276 119.943 120.300 -0.136 0.000 2.467 279 Y HA 0.301 4.851 4.550 0.000 0.000 0.250 279 Y C 1.184 176.924 175.900 -0.266 0.000 1.155 279 Y CA -0.409 57.593 58.100 -0.164 0.000 1.249 279 Y CB 0.027 38.395 38.460 -0.152 0.000 1.146 279 Y HN -0.184 nan 8.280 nan 0.000 0.524 280 L N 0.000 121.082 121.223 -0.235 0.000 2.949 280 L HA 0.000 4.340 4.340 0.000 0.000 0.249 280 L CA 0.000 54.566 54.840 -0.456 0.000 0.813 280 L CB 0.000 41.828 42.059 -0.385 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502