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_e 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 YLV 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 0.000 174.669 174.900 -0.386 0.000 0.946 -1 G CA 0.000 44.871 45.100 -0.382 0.000 0.502 0 H N -0.248 118.829 119.070 0.011 0.000 2.621 0 H HA 0.531 5.087 4.556 0.000 0.000 0.360 0 H C 0.356 175.714 175.328 0.050 0.000 1.163 0 H CA -0.614 55.445 56.048 0.018 0.000 1.194 0 H CB 1.485 31.264 29.762 0.030 0.000 1.649 0 H HN 0.418 nan 8.280 nan 0.000 0.532 1 M N 1.248 120.971 119.600 0.204 0.000 2.252 1 M HA 0.067 4.547 4.480 0.000 0.000 0.333 1 M C 0.886 177.290 176.300 0.173 0.000 1.111 1 M CA 0.552 55.967 55.300 0.191 0.000 1.140 1 M CB 0.500 33.243 32.600 0.238 0.000 1.538 1 M HN 0.223 nan 8.290 nan 0.000 0.448 2 R N 1.810 122.387 120.500 0.128 0.000 2.449 2 R HA 0.134 4.474 4.340 0.000 0.000 0.296 2 R C 0.012 176.357 176.300 0.076 0.000 1.047 2 R CA 0.324 56.477 56.100 0.088 0.000 1.018 2 R CB 0.253 30.583 30.300 0.050 0.000 0.962 2 R HN 0.759 nan 8.270 nan 0.000 0.428 3 T N -0.903 113.686 114.554 0.058 0.000 2.901 3 T HA 0.159 4.509 4.350 0.000 0.000 0.293 3 T C 0.529 175.237 174.700 0.013 0.000 1.084 3 T CA -1.119 60.993 62.100 0.019 0.000 1.008 3 T CB 1.395 70.254 68.868 -0.015 0.000 1.170 3 T HN 0.575 nan 8.240 nan 0.000 0.509 4 N N 0.559 119.254 118.700 -0.009 0.000 2.416 4 N HA -0.016 4.724 4.740 0.000 0.000 0.215 4 N C 1.133 176.656 175.510 0.021 0.000 1.208 4 N CA -0.273 52.780 53.050 0.005 0.000 0.834 4 N CB -0.305 38.179 38.487 -0.005 0.000 1.072 4 N HN 0.937 nan 8.380 nan 0.000 0.472 5 K N -0.112 120.303 120.400 0.025 0.000 2.152 5 K HA -0.158 4.163 4.320 0.000 0.000 0.206 5 K C 0.287 176.999 176.600 0.188 0.000 1.048 5 K CA 1.521 57.848 56.287 0.066 0.000 0.933 5 K CB -0.042 32.489 32.500 0.051 0.000 0.721 5 K HN -0.082 nan 8.250 nan 0.000 0.447 6 D N 0.375 120.858 120.400 0.140 0.000 2.312 6 D HA -0.041 4.599 4.640 0.000 0.000 0.211 6 D C 1.315 177.680 176.300 0.107 0.000 0.964 6 D CA 0.541 54.619 54.000 0.131 0.000 0.877 6 D CB 0.147 40.999 40.800 0.088 0.000 0.924 6 D HN 0.188 nan 8.370 nan 0.000 0.515 7 R N 0.034 120.589 120.500 0.091 0.000 2.317 7 R HA 0.228 4.568 4.340 0.000 0.000 0.208 7 R C 0.549 176.904 176.300 0.092 0.000 0.914 7 R CA -0.199 55.945 56.100 0.072 0.000 1.060 7 R CB -0.326 30.000 30.300 0.045 0.000 1.015 7 R HN 0.220 nan 8.270 nan 0.000 0.498 8 L N 0.846 122.159 121.223 0.150 0.000 2.395 8 L HA 0.230 4.570 4.340 0.000 0.000 0.269 8 L C 0.173 177.184 176.870 0.235 0.000 1.133 8 L CA -0.621 54.331 54.840 0.186 0.000 0.812 8 L CB 1.101 43.286 42.059 0.211 0.000 1.125 8 L HN -0.294 nan 8.230 nan 0.000 0.452 9 V N 3.435 123.461 119.914 0.187 0.000 2.465 9 V HA 0.348 4.468 4.120 0.000 0.000 0.279 9 V C 0.298 176.514 176.094 0.202 0.000 1.045 9 V CA -0.619 61.767 62.300 0.143 0.000 0.938 9 V CB 1.312 33.187 31.823 0.086 0.000 0.986 9 V HN 0.653 nan 8.190 nan 0.000 0.467 10 R N 4.211 124.766 120.500 0.092 0.000 2.338 10 R HA 0.711 5.052 4.340 0.000 0.000 0.317 10 R C -1.037 175.276 176.300 0.022 0.000 0.968 10 R CA -0.533 55.587 56.100 0.033 0.000 0.849 10 R CB 1.923 32.104 30.300 -0.198 0.000 1.128 10 R HN 0.675 nan 8.270 nan 0.000 0.448 11 I N 1.100 121.699 120.570 0.049 0.000 2.752 11 I HA 0.129 4.299 4.170 0.000 0.000 0.295 11 I C -0.368 175.770 176.117 0.036 0.000 1.219 11 I CA -0.506 60.816 61.300 0.035 0.000 1.030 11 I CB 2.378 40.405 38.000 0.045 0.000 1.259 11 I HN 0.661 nan 8.210 nan 0.000 0.423 12 S N 6.076 121.789 115.700 0.021 0.000 2.481 12 S HA 0.384 4.854 4.470 0.000 0.000 0.282 12 S C -0.576 174.041 174.600 0.027 0.000 1.243 12 S CA -0.527 57.685 58.200 0.020 0.000 1.078 12 S CB 0.651 63.858 63.200 0.011 0.000 0.916 12 S HN 0.362 nan 8.310 nan 0.000 0.495 13 V N 5.080 125.014 119.914 0.034 0.000 2.409 13 V HA 0.472 4.592 4.120 0.000 0.000 0.291 13 V C -0.007 176.106 176.094 0.031 0.000 1.020 13 V CA -0.772 61.549 62.300 0.035 0.000 0.848 13 V CB 1.566 33.416 31.823 0.045 0.000 0.990 13 V HN 0.867 nan 8.190 nan 0.000 0.430 14 V N 5.648 125.578 119.914 0.026 0.000 2.532 14 V HA 1.017 5.138 4.120 0.000 0.000 0.295 14 V C 0.389 176.497 176.094 0.022 0.000 1.041 14 V CA 0.748 63.061 62.300 0.021 0.000 0.926 14 V CB 1.306 33.138 31.823 0.014 0.000 0.992 14 V HN 0.985 nan 8.190 nan 0.000 0.457 15 G N 4.944 113.756 108.800 0.020 0.000 2.815 15 G HA2 0.708 4.668 3.960 0.000 0.000 0.305 15 G HA3 0.708 4.668 3.960 0.000 0.000 0.305 15 G C -1.258 173.645 174.900 0.005 0.000 1.277 15 G CA -0.126 44.982 45.100 0.015 0.000 0.795 15 G HN 1.022 nan 8.290 nan 0.000 0.528 16 E N -1.277 118.919 120.200 -0.007 0.000 2.413 16 E HA 0.534 4.884 4.350 0.000 0.000 0.277 16 E C -1.115 175.460 176.600 -0.043 0.000 0.958 16 E CA -0.985 55.403 56.400 -0.020 0.000 0.779 16 E CB 2.052 31.740 29.700 -0.020 0.000 1.278 16 E HN 0.402 nan 8.360 nan 0.000 0.456 17 I N 1.782 122.323 120.570 -0.050 0.000 2.598 17 I HA 0.179 4.349 4.170 0.000 0.000 0.284 17 I C 0.504 176.563 176.117 -0.098 0.000 1.140 17 I CA -0.075 61.180 61.300 -0.075 0.000 1.420 17 I CB 0.649 38.604 38.000 -0.074 0.000 1.387 17 I HN 0.618 nan 8.210 nan 0.000 0.553 18 A N 9.847 132.570 122.820 -0.162 0.000 2.371 18 A HA 0.526 4.846 4.320 0.000 0.000 0.257 18 A C -2.200 175.315 177.584 -0.115 0.000 1.089 18 A CA -1.261 50.666 52.037 -0.183 0.000 0.794 18 A CB -0.141 18.580 19.000 -0.465 0.000 1.029 18 A HN 0.474 nan 8.150 nan 0.000 0.488 19 P HA 0.291 nan 4.420 nan 0.000 0.274 19 P C -0.169 177.124 177.300 -0.011 0.000 1.237 19 P CA -0.056 63.027 63.100 -0.028 0.000 0.793 19 P CB 0.631 32.327 31.700 -0.008 0.000 0.977 20 A N 2.813 125.630 122.820 -0.006 0.000 2.567 20 A HA 0.071 4.391 4.320 0.000 0.000 0.240 20 A C 0.330 177.926 177.584 0.021 0.000 1.053 20 A CA 0.539 52.582 52.037 0.010 0.000 0.755 20 A CB -0.673 18.331 19.000 0.007 0.000 0.978 20 A HN 0.436 nan 8.150 nan 0.000 0.507 21 K N 1.881 122.302 120.400 0.035 0.000 2.316 21 K HA 0.725 5.045 4.320 0.000 0.000 0.251 21 K C -1.051 175.545 176.600 -0.005 0.000 0.934 21 K CA -0.232 56.067 56.287 0.020 0.000 0.802 21 K CB 2.055 34.578 32.500 0.038 0.000 1.171 21 K HN 0.788 nan 8.250 nan 0.000 0.426 22 M N 2.277 121.867 119.600 -0.016 0.000 2.255 22 M HA 0.307 4.787 4.480 0.000 0.000 0.275 22 M C 0.208 176.491 176.300 -0.029 0.000 1.050 22 M CA -0.473 54.812 55.300 -0.026 0.000 0.978 22 M CB 2.331 34.917 32.600 -0.024 0.000 1.761 22 M HN 0.452 nan 8.290 nan 0.000 0.479 23 R N 0.374 120.854 120.500 -0.033 0.000 2.299 23 R HA 0.191 4.531 4.340 0.000 0.000 0.197 23 R C 0.415 176.706 176.300 -0.015 0.000 0.971 23 R CA 0.285 56.370 56.100 -0.026 0.000 1.030 23 R CB 0.558 30.838 30.300 -0.032 0.000 0.932 23 R HN 0.618 nan 8.270 nan 0.000 0.477 24 S N -1.136 114.554 115.700 -0.016 0.000 2.567 24 S HA 0.266 4.737 4.470 0.000 0.000 0.270 24 S C -2.314 172.251 174.600 -0.057 0.000 1.152 24 S CA -1.366 56.824 58.200 -0.016 0.000 0.835 24 S CB 1.802 65.026 63.200 0.040 0.000 1.115 24 S HN -0.181 nan 8.310 nan 0.000 0.459 25 P HA 0.069 nan 4.420 nan 0.000 0.221 25 P C -0.307 176.864 177.300 -0.216 0.000 1.150 25 P CA 0.939 63.887 63.100 -0.253 0.000 0.800 25 P CB -0.158 31.266 31.700 -0.460 0.000 0.787 26 Y N 0.132 120.437 120.300 0.008 0.000 2.310 26 Y HA 0.337 4.887 4.550 0.000 0.000 0.326 26 Y C 1.018 176.923 175.900 0.009 0.000 1.151 26 Y CA -0.712 57.395 58.100 0.012 0.000 1.195 26 Y CB 0.828 39.295 38.460 0.011 0.000 1.210 26 Y HN -0.232 nan 8.280 nan 0.000 0.483 27 S N 1.969 117.789 115.700 0.200 0.000 2.451 27 S HA 0.559 5.029 4.470 0.000 0.000 0.301 27 S C -0.704 173.953 174.600 0.095 0.000 1.116 27 S CA -0.865 57.404 58.200 0.115 0.000 1.093 27 S CB 1.171 64.427 63.200 0.093 0.000 1.017 27 S HN 0.337 nan 8.310 nan 0.000 0.482 28 V N 3.642 123.595 119.914 0.064 0.000 2.465 28 V HA 0.416 4.536 4.120 0.000 0.000 0.279 28 V C 0.938 177.060 176.094 0.046 0.000 1.045 28 V CA -0.698 61.626 62.300 0.040 0.000 0.938 28 V CB 1.110 32.952 31.823 0.031 0.000 0.986 28 V HN 1.029 nan 8.190 nan 0.000 0.467 29 T N 0.352 114.929 114.554 0.038 0.000 2.847 29 T HA 0.181 4.531 4.350 0.000 0.000 0.279 29 T C 1.438 176.166 174.700 0.048 0.000 0.984 29 T CA 0.209 62.337 62.100 0.047 0.000 0.988 29 T CB 1.233 70.125 68.868 0.040 0.000 1.040 29 T HN 0.846 nan 8.240 nan 0.000 0.528 30 T N -1.595 112.993 114.554 0.056 0.000 2.929 30 T HA -0.067 4.284 4.350 0.000 0.000 0.271 30 T C 1.143 175.866 174.700 0.037 0.000 1.085 30 T CA 1.074 63.206 62.100 0.054 0.000 1.125 30 T CB -0.527 68.376 68.868 0.059 0.000 0.874 30 T HN 0.683 nan 8.240 nan 0.000 0.494 31 E N 1.121 121.339 120.200 0.030 0.000 2.489 31 E HA 0.384 4.734 4.350 0.000 0.000 0.193 31 E C 1.437 178.044 176.600 0.011 0.000 1.057 31 E CA 0.424 56.836 56.400 0.019 0.000 0.866 31 E CB -0.466 29.244 29.700 0.016 0.000 0.916 31 E HN 0.632 nan 8.360 nan 0.000 0.500 32 G N 1.347 110.155 108.800 0.012 0.000 2.198 32 G HA2 -0.292 3.668 3.960 0.000 0.000 0.257 32 G HA3 -0.292 3.668 3.960 0.000 0.000 0.257 32 G C 0.404 175.294 174.900 -0.018 0.000 1.042 32 G CA 0.665 45.765 45.100 -0.000 0.000 0.791 32 G HN 0.406 nan 8.290 nan 0.000 0.502 33 T N -3.063 111.481 114.554 -0.016 0.000 2.950 33 T HA 0.839 5.189 4.350 0.000 0.000 0.288 33 T C 0.242 174.915 174.700 -0.045 0.000 1.035 33 T CA -0.259 61.819 62.100 -0.036 0.000 1.028 33 T CB 2.606 71.464 68.868 -0.017 0.000 1.109 33 T HN 1.624 nan 8.240 nan 0.000 0.514 34 V N -0.567 119.291 119.914 -0.093 0.000 2.667 34 V HA 0.856 4.976 4.120 0.000 0.000 0.308 34 V C -0.558 175.552 176.094 0.027 0.000 1.048 34 V CA -1.240 61.002 62.300 -0.096 0.000 0.928 34 V CB 1.220 32.775 31.823 -0.447 0.000 1.004 34 V HN 1.055 nan 8.190 nan 0.000 0.444 35 R N 2.171 122.754 120.500 0.137 0.000 2.725 35 R HA 0.732 5.072 4.340 0.000 0.000 0.277 35 R C -1.666 174.768 176.300 0.223 0.000 0.987 35 R CA -0.876 55.322 56.100 0.164 0.000 0.901 35 R CB 2.713 33.077 30.300 0.107 0.000 1.207 35 R HN 0.638 nan 8.270 nan 0.000 0.463 36 V N 4.935 124.955 119.914 0.177 0.000 2.304 36 V HA 0.383 4.503 4.120 0.000 0.000 0.269 36 V C 0.036 176.172 176.094 0.069 0.000 1.036 36 V CA -0.305 62.051 62.300 0.094 0.000 0.840 36 V CB 0.044 31.886 31.823 0.031 0.000 1.036 36 V HN 0.569 nan 8.190 nan 0.000 0.466 37 I N 2.687 123.297 120.570 0.066 0.000 2.865 37 I HA 0.749 4.919 4.170 0.000 0.000 0.302 37 I C -2.830 173.317 176.117 0.050 0.000 1.140 37 I CA -2.840 58.500 61.300 0.065 0.000 1.021 37 I CB 2.289 40.340 38.000 0.084 0.000 1.233 37 I HN 0.244 nan 8.210 nan 0.000 0.427 38 P HA 0.228 nan 4.420 nan 0.000 0.268 38 P C -0.261 177.061 177.300 0.038 0.000 1.208 38 P CA -0.170 62.952 63.100 0.036 0.000 0.777 38 P CB 1.085 32.806 31.700 0.036 0.000 0.875 39 V N 1.054 120.984 119.914 0.026 0.000 6.972 39 V HA 0.343 4.464 4.120 0.000 0.000 0.271 39 V C 0.474 176.583 176.094 0.026 0.000 1.690 39 V CA -0.417 61.902 62.300 0.031 0.000 0.593 39 V CB -0.555 31.277 31.823 0.014 0.000 1.625 39 V HN 0.363 nan 8.190 nan 0.000 0.356 40 L N -0.083 121.156 121.223 0.028 0.000 2.440 40 L HA 1.037 5.378 4.340 0.000 0.000 0.262 40 L C 0.446 177.374 176.870 0.097 0.000 1.072 40 L CA 0.262 55.142 54.840 0.068 0.000 0.798 40 L CB -0.120 41.991 42.059 0.086 0.000 1.307 40 L HN 1.148 nan 8.230 nan 0.000 0.475 41 G N -2.118 106.782 108.800 0.167 0.000 2.728 41 G HA2 0.435 4.395 3.960 0.000 0.000 0.294 41 G HA3 0.435 4.395 3.960 0.000 0.000 0.294 41 G C 0.164 175.048 174.900 -0.027 0.000 1.342 41 G CA -0.310 44.844 45.100 0.090 0.000 0.866 41 G HN 2.635 nan 8.290 nan 0.000 0.534 42 G N -1.836 106.914 108.800 -0.083 0.000 2.828 42 G HA2 0.207 4.167 3.960 0.000 0.000 0.463 42 G HA3 0.207 4.167 3.960 0.000 0.000 0.463 42 G C -0.075 174.734 174.900 -0.152 0.000 1.394 42 G CA 0.065 45.104 45.100 -0.101 0.000 0.862 42 G HN 1.759 nan 8.290 nan 0.000 0.540 43 I N 1.160 121.594 120.570 -0.226 0.000 2.322 43 I HA 0.317 4.487 4.170 0.000 0.000 0.292 43 I C 0.771 176.559 176.117 -0.549 0.000 1.060 43 I CA -0.099 60.962 61.300 -0.397 0.000 1.309 43 I CB 1.168 38.844 38.000 -0.540 0.000 1.415 43 I HN 0.415 nan 8.210 nan 0.000 0.492 44 T N 6.224 120.551 114.554 -0.378 0.000 2.733 44 T HA 0.210 4.560 4.350 0.000 0.000 0.294 44 T C 0.670 175.199 174.700 -0.286 0.000 0.956 44 T CA -0.099 61.827 62.100 -0.290 0.000 0.987 44 T CB 0.398 69.153 68.868 -0.188 0.000 0.920 44 T HN 0.328 nan 8.240 nan 0.000 0.470 45 Y N 2.192 122.462 120.300 -0.051 0.000 2.420 45 Y HA 0.038 4.588 4.550 0.000 0.000 0.292 45 Y C 2.179 178.064 175.900 -0.026 0.000 1.119 45 Y CA 0.338 58.421 58.100 -0.028 0.000 1.229 45 Y CB 0.206 38.656 38.460 -0.017 0.000 1.026 45 Y HN 0.591 nan 8.280 nan 0.000 0.554 46 N N -0.976 117.762 118.700 0.065 0.000 2.194 46 N HA 0.117 4.857 4.740 0.000 0.000 0.231 46 N C -1.096 174.338 175.510 -0.127 0.000 1.247 46 N CA 0.203 53.276 53.050 0.040 0.000 0.884 46 N CB 0.094 38.644 38.487 0.104 0.000 1.146 46 N HN -0.031 nan 8.380 nan 0.000 0.516 47 V N 1.390 121.154 119.914 -0.250 0.000 2.483 47 V HA 0.495 4.615 4.120 0.000 0.000 0.297 47 V C -0.412 175.596 176.094 -0.143 0.000 1.027 47 V CA -0.779 61.290 62.300 -0.385 0.000 0.855 47 V CB 1.656 33.026 31.823 -0.755 0.000 0.995 47 V HN 0.367 nan 8.190 nan 0.000 0.424 48 K N 2.668 123.052 120.400 -0.026 0.000 2.509 48 K HA 0.774 5.094 4.320 0.000 0.000 0.266 48 K C -1.004 175.631 176.600 0.057 0.000 0.987 48 K CA -0.943 55.379 56.287 0.058 0.000 0.868 48 K CB 2.354 34.934 32.500 0.134 0.000 1.421 48 K HN 0.293 nan 8.250 nan 0.000 0.444 49 V N 1.368 121.316 119.914 0.057 0.000 2.694 49 V HA 0.245 4.365 4.120 0.000 0.000 0.306 49 V C 1.109 177.191 176.094 -0.020 0.000 1.054 49 V CA 2.559 64.858 62.300 -0.003 0.000 1.161 49 V CB -0.064 31.728 31.823 -0.052 0.000 0.916 49 V HN 1.126 nan 8.190 nan 0.000 0.490 50 G N 4.440 113.234 108.800 -0.011 0.000 2.254 50 G HA2 -0.187 3.773 3.960 0.000 0.000 0.225 50 G HA3 -0.187 3.773 3.960 0.000 0.000 0.225 50 G C 0.008 174.937 174.900 0.048 0.000 1.003 50 G CA 0.169 45.265 45.100 -0.007 0.000 0.622 50 G HN 0.752 nan 8.290 nan 0.000 0.507 51 D N 0.760 121.218 120.400 0.098 0.000 2.358 51 D HA 0.496 5.136 4.640 0.000 0.000 0.244 51 D C 0.785 177.204 176.300 0.198 0.000 1.163 51 D CA 0.556 54.669 54.000 0.188 0.000 0.945 51 D CB 1.243 42.232 40.800 0.314 0.000 1.152 51 D HN 0.226 nan 8.370 nan 0.000 0.451 52 S N -0.234 115.606 115.700 0.233 0.000 2.549 52 S HA 0.229 4.699 4.470 0.000 0.000 0.286 52 S C 1.031 175.809 174.600 0.295 0.000 1.314 52 S CA -0.197 58.123 58.200 0.200 0.000 1.062 52 S CB 0.741 64.008 63.200 0.111 0.000 0.865 52 S HN 0.422 nan 8.310 nan 0.000 0.498 53 A N 4.502 127.410 122.820 0.147 0.000 2.119 53 A HA 0.204 4.524 4.320 0.000 0.000 0.217 53 A C 0.163 177.686 177.584 -0.101 0.000 1.153 53 A CA 0.719 52.751 52.037 -0.008 0.000 0.692 53 A CB -0.273 18.589 19.000 -0.230 0.000 0.799 53 A HN 0.826 nan 8.150 nan 0.000 0.458 54 Y N -2.564 117.811 120.300 0.125 0.000 2.602 54 Y HA 0.507 5.058 4.550 0.000 0.000 0.330 54 Y C 1.468 177.302 175.900 -0.111 0.000 1.114 54 Y CA -0.106 58.020 58.100 0.043 0.000 1.182 54 Y CB 1.443 39.899 38.460 -0.008 0.000 1.305 54 Y HN 0.232 nan 8.280 nan 0.000 0.502 55 G N -0.558 108.290 108.800 0.080 0.000 2.179 55 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 55 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 55 G C -0.627 174.110 174.900 -0.272 0.000 0.977 55 G CA -0.380 44.630 45.100 -0.149 0.000 0.641 55 G HN 0.540 nan 8.290 nan 0.000 0.533 56 W N 0.388 121.724 121.300 0.060 0.000 2.365 56 W HA 0.675 5.335 4.660 0.000 0.000 0.316 56 W C 0.663 177.209 176.519 0.044 0.000 1.164 56 W CA -0.456 56.916 57.345 0.044 0.000 1.204 56 W CB 1.337 30.816 29.460 0.032 0.000 1.213 56 W HN 0.445 nan 8.180 nan 0.000 0.539 57 A N 3.438 126.431 122.820 0.289 0.000 3.026 57 A HA 0.579 4.899 4.320 0.000 0.000 0.272 57 A C 0.348 178.041 177.584 0.182 0.000 1.782 57 A CA 0.459 52.608 52.037 0.187 0.000 1.451 57 A CB -1.002 18.084 19.000 0.143 0.000 1.081 57 A HN 0.770 nan 8.150 nan 0.000 0.611 58 G N -0.050 108.855 108.800 0.175 0.000 2.547 58 G HA2 0.474 4.435 3.960 0.000 0.000 0.291 58 G HA3 0.474 4.435 3.960 0.000 0.000 0.291 58 G C -2.046 172.921 174.900 0.111 0.000 1.471 58 G CA -0.466 44.712 45.100 0.131 0.000 0.798 58 G HN 0.414 nan 8.290 nan 0.000 0.504 59 D N -1.814 118.640 120.400 0.090 0.000 2.649 59 D HA 0.536 5.176 4.640 0.000 0.000 0.249 59 D C 0.258 176.629 176.300 0.119 0.000 1.112 59 D CA -0.412 53.642 54.000 0.092 0.000 0.850 59 D CB 0.854 41.728 40.800 0.123 0.000 1.399 59 D HN 0.694 nan 8.370 nan 0.000 0.503 60 H N 0.637 119.673 119.070 -0.057 0.000 2.820 60 H HA -0.148 4.408 4.556 0.000 0.000 0.295 60 H C -0.402 174.819 175.328 -0.177 0.000 1.187 60 H CA 0.616 56.534 56.048 -0.217 0.000 1.144 60 H CB -1.320 28.290 29.762 -0.254 0.000 1.354 60 H HN 0.102 nan 8.280 nan 0.000 0.395 61 V N 0.834 120.747 119.914 -0.002 0.000 2.572 61 V HA 0.016 4.137 4.120 0.000 0.000 0.291 61 V C 0.975 177.045 176.094 -0.040 0.000 1.039 61 V CA 0.354 62.628 62.300 -0.043 0.000 1.055 61 V CB 1.188 32.934 31.823 -0.128 0.000 0.969 61 V HN 0.330 nan 8.190 nan 0.000 0.482 62 E N 6.989 127.176 120.200 -0.022 0.000 2.109 62 E HA 0.315 4.665 4.350 0.000 0.000 0.278 62 E C -2.408 174.172 176.600 -0.032 0.000 0.954 62 E CA -1.849 54.564 56.400 0.021 0.000 0.779 62 E CB 1.367 31.123 29.700 0.093 0.000 1.093 62 E HN 0.515 nan 8.360 nan 0.000 0.401 63 P HA -0.034 nan 4.420 nan 0.000 0.269 63 P C 0.771 178.064 177.300 -0.013 0.000 1.209 63 P CA 0.513 63.585 63.100 -0.047 0.000 0.776 63 P CB 0.838 32.533 31.700 -0.008 0.000 0.876 64 G N 1.902 110.686 108.800 -0.026 0.000 2.583 64 G HA2 -0.239 3.722 3.960 0.000 0.000 0.292 64 G HA3 -0.239 3.722 3.960 0.000 0.000 0.292 64 G C -0.668 174.211 174.900 -0.036 0.000 1.203 64 G CA 0.146 45.242 45.100 -0.006 0.000 0.987 64 G HN 0.574 nan 8.290 nan 0.000 0.554 65 V N 1.186 121.120 119.914 0.033 0.000 2.370 65 V HA 0.565 4.685 4.120 0.000 0.000 0.279 65 V C 0.493 176.592 176.094 0.010 0.000 1.029 65 V CA 0.063 62.379 62.300 0.026 0.000 0.870 65 V CB 1.328 33.252 31.823 0.169 0.000 0.984 65 V HN 0.804 nan 8.190 nan 0.000 0.451 66 S N 4.073 119.737 115.700 -0.060 0.000 2.523 66 S HA 0.509 4.979 4.470 0.000 0.000 0.275 66 S C -0.152 174.336 174.600 -0.187 0.000 1.281 66 S CA -0.417 57.708 58.200 -0.125 0.000 1.050 66 S CB 1.304 64.361 63.200 -0.238 0.000 0.937 66 S HN 0.487 nan 8.310 nan 0.000 0.492 67 V N 5.576 125.409 119.914 -0.134 0.000 2.448 67 V HA 0.516 4.636 4.120 0.000 0.000 0.295 67 V C 0.075 176.111 176.094 -0.097 0.000 1.025 67 V CA -0.683 61.561 62.300 -0.094 0.000 0.859 67 V CB 1.283 33.107 31.823 0.001 0.000 0.988 67 V HN 0.955 nan 8.190 nan 0.000 0.431 68 M N 3.804 123.348 119.600 -0.094 0.000 2.777 68 M HA 0.973 5.453 4.480 0.000 0.000 0.307 68 M C -0.069 176.246 176.300 0.024 0.000 1.228 68 M CA -0.605 54.703 55.300 0.013 0.000 0.871 68 M CB 1.973 34.590 32.600 0.027 0.000 1.721 68 M HN 0.543 nan 8.290 nan 0.000 0.487 69 A N 1.206 124.054 122.820 0.046 0.000 2.366 69 A HA 0.359 4.679 4.320 0.000 0.000 0.249 69 A C 0.800 178.396 177.584 0.019 0.000 1.084 69 A CA -0.476 51.579 52.037 0.030 0.000 0.794 69 A CB 0.262 19.281 19.000 0.032 0.000 1.034 69 A HN 1.024 nan 8.150 nan 0.000 0.491 70 R N -0.050 120.458 120.500 0.013 0.000 2.148 70 R HA -0.041 4.300 4.340 0.000 0.000 0.227 70 R C 0.520 176.825 176.300 0.008 0.000 1.103 70 R CA 1.643 57.748 56.100 0.008 0.000 0.983 70 R CB -0.182 30.121 30.300 0.006 0.000 0.874 70 R HN 0.836 nan 8.270 nan 0.000 0.451 71 R N -1.611 118.895 120.500 0.011 0.000 2.728 71 R HA 0.202 4.542 4.340 0.000 0.000 0.274 71 R C -0.278 176.028 176.300 0.011 0.000 1.032 71 R CA -0.874 55.231 56.100 0.009 0.000 0.866 71 R CB 0.686 30.989 30.300 0.006 0.000 1.263 71 R HN -0.294 nan 8.270 nan 0.000 0.475 72 K N 0.603 121.007 120.400 0.008 0.000 2.103 72 K HA -0.182 4.138 4.320 0.000 0.000 0.207 72 K C 0.716 177.320 176.600 0.008 0.000 1.048 72 K CA 2.400 58.691 56.287 0.007 0.000 0.930 72 K CB 0.040 32.542 32.500 0.003 0.000 0.716 72 K HN 0.602 nan 8.250 nan 0.000 0.444 73 E N 0.503 120.708 120.200 0.007 0.000 2.268 73 E HA -0.126 4.224 4.350 0.000 0.000 0.195 73 E C 1.008 177.614 176.600 0.011 0.000 0.995 73 E CA 1.001 57.406 56.400 0.008 0.000 0.836 73 E CB 0.142 29.846 29.700 0.007 0.000 0.763 73 E HN 0.408 nan 8.360 nan 0.000 0.491 74 E N 0.384 120.592 120.200 0.013 0.000 2.489 74 E HA -0.020 4.330 4.350 0.000 0.000 0.193 74 E C 1.102 177.714 176.600 0.021 0.000 1.057 74 E CA -0.007 56.403 56.400 0.016 0.000 0.866 74 E CB 0.193 29.903 29.700 0.016 0.000 0.916 74 E HN 0.355 nan 8.360 nan 0.000 0.500 75 E N 0.792 121.004 120.200 0.020 0.000 2.046 75 E HA -0.137 4.214 4.350 0.000 0.000 0.190 75 E C 1.970 178.585 176.600 0.024 0.000 0.982 75 E CA 0.721 57.136 56.400 0.024 0.000 0.800 75 E CB 0.029 29.739 29.700 0.017 0.000 0.756 75 E HN 0.274 nan 8.360 nan 0.000 0.449 76 I N 1.769 122.350 120.570 0.018 0.000 2.127 76 I HA -0.213 3.957 4.170 0.000 0.000 0.241 76 I C -0.598 175.533 176.117 0.023 0.000 1.075 76 I CA 1.149 62.460 61.300 0.018 0.000 1.334 76 I CB -1.289 36.719 38.000 0.014 0.000 1.040 76 I HN 0.124 nan 8.210 nan 0.000 0.405 77 P HA -0.169 nan 4.420 nan 0.000 0.217 77 P C 1.924 179.244 177.300 0.034 0.000 1.151 77 P CA 1.221 64.338 63.100 0.028 0.000 0.828 77 P CB -0.088 31.628 31.700 0.026 0.000 0.788 78 L N -0.723 120.522 121.223 0.036 0.000 2.012 78 L HA -0.137 4.203 4.340 0.000 0.000 0.210 78 L C 2.332 179.232 176.870 0.050 0.000 1.073 78 L CA 2.244 57.110 54.840 0.044 0.000 0.748 78 L CB -1.283 40.804 42.059 0.047 0.000 0.891 78 L HN -0.169 nan 8.230 nan 0.000 0.431 79 M N -1.596 118.032 119.600 0.047 0.000 2.349 79 M HA -0.042 4.438 4.480 0.000 0.000 0.266 79 M C 2.029 178.355 176.300 0.043 0.000 1.076 79 M CA 1.403 56.733 55.300 0.051 0.000 1.126 79 M CB -1.314 31.312 32.600 0.043 0.000 1.392 79 M HN 0.296 nan 8.290 nan 0.000 0.440 80 T N 0.724 115.300 114.554 0.035 0.000 2.901 80 T HA 0.139 4.489 4.350 0.000 0.000 0.252 80 T C 2.003 176.720 174.700 0.028 0.000 1.035 80 T CA 0.705 62.822 62.100 0.028 0.000 1.142 80 T CB 0.029 68.911 68.868 0.023 0.000 0.869 80 T HN 0.260 nan 8.240 nan 0.000 0.442 81 L N 0.909 122.153 121.223 0.036 0.000 2.270 81 L HA 0.149 4.489 4.340 0.000 0.000 0.210 81 L C 0.963 177.864 176.870 0.051 0.000 1.104 81 L CA 0.203 55.069 54.840 0.042 0.000 0.804 81 L CB -0.320 41.769 42.059 0.050 0.000 0.937 81 L HN 0.050 nan 8.230 nan 0.000 0.450 82 S N -0.101 115.632 115.700 0.055 0.000 2.515 82 S HA 0.115 4.585 4.470 0.000 0.000 0.285 82 S C -0.106 174.527 174.600 0.055 0.000 1.265 82 S CA -0.358 57.880 58.200 0.064 0.000 1.079 82 S CB 0.245 63.485 63.200 0.065 0.000 0.877 82 S HN 0.208 nan 8.310 nan 0.000 0.493 83 C N 3.851 123.187 119.300 0.060 0.000 2.493 83 C HA 0.503 4.963 4.460 0.000 0.000 0.326 83 C C 0.605 175.629 174.990 0.058 0.000 1.200 83 C CA -1.070 57.970 59.018 0.037 0.000 1.739 83 C CB 0.438 28.176 27.740 -0.004 0.000 2.300 83 C HN 0.776 nan 8.230 nan 0.000 0.500 84 I N 2.773 123.370 120.570 0.044 0.000 2.662 84 I HA 0.332 4.502 4.170 0.000 0.000 0.285 84 I C 1.375 177.528 176.117 0.061 0.000 1.161 84 I CA 1.921 63.254 61.300 0.054 0.000 1.415 84 I CB 0.033 38.057 38.000 0.040 0.000 1.385 84 I HN 1.104 nan 8.210 nan 0.000 0.552 85 G N 4.338 113.196 108.800 0.097 0.000 2.232 85 G HA2 -0.252 3.708 3.960 0.000 0.000 0.226 85 G HA3 -0.252 3.708 3.960 0.000 0.000 0.226 85 G C 0.233 175.297 174.900 0.274 0.000 0.996 85 G CA -0.378 44.794 45.100 0.120 0.000 0.626 85 G HN 0.646 nan 8.290 nan 0.000 0.509 86 N N 1.377 120.215 118.700 0.230 0.000 2.454 86 N HA 0.344 5.084 4.740 0.000 0.000 0.254 86 N C 0.221 175.879 175.510 0.246 0.000 1.228 86 N CA 0.221 53.422 53.050 0.252 0.000 0.900 86 N CB 0.547 39.145 38.487 0.185 0.000 1.089 86 N HN 0.536 nan 8.380 nan 0.000 0.449 87 E N 1.402 121.713 120.200 0.185 0.000 2.392 87 E HA 0.126 4.476 4.350 0.000 0.000 0.264 87 E C -1.180 175.387 176.600 -0.054 0.000 1.024 87 E CA -0.299 56.090 56.400 -0.019 0.000 0.903 87 E CB 0.620 30.311 29.700 -0.015 0.000 0.963 87 E HN 0.147 nan 8.360 nan 0.000 0.432 88 V N 5.618 125.438 119.914 -0.157 0.000 2.638 88 V HA 0.423 4.543 4.120 0.000 0.000 0.306 88 V C -0.568 175.510 176.094 -0.027 0.000 1.052 88 V CA -0.766 61.488 62.300 -0.078 0.000 0.885 88 V CB 1.590 33.341 31.823 -0.120 0.000 0.999 88 V HN 0.547 nan 8.190 nan 0.000 0.424 89 I N 3.838 124.432 120.570 0.041 0.000 2.498 89 I HA 0.453 4.623 4.170 0.000 0.000 0.290 89 I C -0.165 176.000 176.117 0.079 0.000 1.032 89 I CA -0.650 60.686 61.300 0.060 0.000 1.073 89 I CB 2.115 40.123 38.000 0.012 0.000 1.251 89 I HN 0.299 nan 8.210 nan 0.000 0.426 90 V N 6.615 126.571 119.914 0.071 0.000 2.508 90 V HA 0.153 4.273 4.120 0.000 0.000 0.281 90 V C 0.875 176.958 176.094 -0.018 0.000 1.041 90 V CA 0.028 62.324 62.300 -0.008 0.000 1.016 90 V CB 1.044 32.792 31.823 -0.125 0.000 0.984 90 V HN 0.689 nan 8.190 nan 0.000 0.478 91 M N 3.353 122.942 119.600 -0.018 0.000 2.306 91 M HA 0.236 4.716 4.480 0.000 0.000 0.292 91 M C 0.435 176.720 176.300 -0.024 0.000 1.018 91 M CA 0.252 55.541 55.300 -0.017 0.000 1.007 91 M CB 0.283 32.879 32.600 -0.007 0.000 1.510 91 M HN 0.824 nan 8.290 nan 0.000 0.537 92 S N -1.282 114.397 115.700 -0.035 0.000 2.656 92 S HA 0.862 5.332 4.470 0.000 0.000 0.273 92 S C 0.105 174.675 174.600 -0.050 0.000 1.168 92 S CA 0.040 58.218 58.200 -0.036 0.000 0.817 92 S CB 1.872 65.054 63.200 -0.029 0.000 1.146 92 S HN 0.617 nan 8.310 nan 0.000 0.475 93 G N 1.171 109.945 108.800 -0.044 0.000 2.725 93 G HA2 -0.133 3.827 3.960 0.000 0.000 0.220 93 G HA3 -0.133 3.827 3.960 0.000 0.000 0.220 93 G C -0.176 174.692 174.900 -0.053 0.000 1.357 93 G CA 0.294 45.364 45.100 -0.050 0.000 0.866 93 G HN 0.775 nan 8.290 nan 0.000 0.548 94 D N 0.190 120.557 120.400 -0.055 0.000 2.264 94 D HA 0.132 4.772 4.640 0.000 0.000 0.208 94 D C 2.333 178.594 176.300 -0.065 0.000 0.966 94 D CA 1.621 55.590 54.000 -0.052 0.000 0.864 94 D CB -0.222 40.550 40.800 -0.045 0.000 0.933 94 D HN 0.929 nan 8.370 nan 0.000 0.499 95 A N 0.404 123.168 122.820 -0.095 0.000 2.379 95 A HA 0.032 4.352 4.320 0.000 0.000 0.236 95 A C 0.952 178.474 177.584 -0.104 0.000 1.272 95 A CA -0.350 51.615 52.037 -0.119 0.000 0.886 95 A CB -0.274 18.606 19.000 -0.201 0.000 0.962 95 A HN -0.014 nan 8.150 nan 0.000 0.504 96 K N 0.309 120.664 120.400 -0.076 0.000 2.504 96 K HA 0.203 4.523 4.320 0.000 0.000 0.278 96 K C 1.204 177.779 176.600 -0.042 0.000 1.025 96 K CA 1.251 57.505 56.287 -0.056 0.000 1.093 96 K CB -0.201 32.274 32.500 -0.041 0.000 0.873 96 K HN 0.779 nan 8.250 nan 0.000 0.483 97 G N 2.239 111.021 108.800 -0.031 0.000 2.254 97 G HA2 -0.245 3.715 3.960 0.000 0.000 0.225 97 G HA3 -0.245 3.715 3.960 0.000 0.000 0.225 97 G C -0.133 174.762 174.900 -0.009 0.000 1.003 97 G CA 0.110 45.199 45.100 -0.018 0.000 0.622 97 G HN 0.659 nan 8.290 nan 0.000 0.507 98 S N 1.054 116.743 115.700 -0.017 0.000 2.572 98 S HA 0.598 5.068 4.470 0.000 0.000 0.279 98 S C 0.472 175.139 174.600 0.111 0.000 1.341 98 S CA 0.029 58.240 58.200 0.019 0.000 1.043 98 S CB 1.084 64.258 63.200 -0.044 0.000 0.887 98 S HN 0.558 nan 8.310 nan 0.000 0.516 99 R N 0.627 121.194 120.500 0.111 0.000 2.562 99 R HA 0.693 5.033 4.340 0.000 0.000 0.298 99 R C 0.350 176.587 176.300 -0.105 0.000 0.961 99 R CA -0.572 55.526 56.100 -0.003 0.000 0.881 99 R CB 2.017 32.242 30.300 -0.125 0.000 1.159 99 R HN 0.745 nan 8.270 nan 0.000 0.450 100 G N 1.369 109.903 108.800 -0.444 0.000 3.021 100 G HA2 0.705 4.665 3.960 0.000 0.000 0.290 100 G HA3 0.705 4.665 3.960 0.000 0.000 0.290 100 G C -1.570 172.793 174.900 -0.894 0.000 1.291 100 G CA -0.463 44.154 45.100 -0.804 0.000 0.834 100 G HN 0.303 nan 8.290 nan 0.000 0.564 101 F N -0.802 118.998 119.950 -0.250 0.000 2.578 101 F HA 0.491 5.019 4.527 0.000 0.000 0.311 101 F C 0.158 175.900 175.800 -0.096 0.000 1.094 101 F CA -0.850 57.090 58.000 -0.100 0.000 0.923 101 F CB 2.331 41.321 39.000 -0.016 0.000 1.230 101 F HN 0.234 nan 8.300 nan 0.000 0.450 102 V N 1.716 121.726 119.914 0.161 0.000 2.529 102 V HA 0.114 4.234 4.120 0.000 0.000 0.292 102 V C 0.900 177.058 176.094 0.107 0.000 1.028 102 V CA 0.813 63.173 62.300 0.099 0.000 1.074 102 V CB 0.885 32.765 31.823 0.095 0.000 0.958 102 V HN 1.040 nan 8.190 nan 0.000 0.481 103 T N 0.847 115.450 114.554 0.081 0.000 3.015 103 T HA 0.509 4.860 4.350 0.000 0.000 0.250 103 T C 0.683 175.416 174.700 0.055 0.000 1.057 103 T CA 0.472 62.609 62.100 0.061 0.000 1.066 103 T CB 0.640 69.543 68.868 0.058 0.000 0.959 103 T HN 1.137 nan 8.240 nan 0.000 0.488 104 G N 0.776 109.618 108.800 0.070 0.000 2.321 104 G HA2 0.514 4.474 3.960 0.000 0.000 0.296 104 G HA3 0.514 4.474 3.960 0.000 0.000 0.296 104 G C -2.305 172.659 174.900 0.107 0.000 1.287 104 G CA -0.690 44.457 45.100 0.077 0.000 0.846 104 G HN 0.583 nan 8.290 nan 0.000 0.508 105 K N -0.878 119.602 120.400 0.135 0.000 2.568 105 K HA 0.619 4.939 4.320 0.000 0.000 0.273 105 K C -1.996 174.758 176.600 0.256 0.000 0.951 105 K CA -1.026 55.366 56.287 0.176 0.000 0.854 105 K CB 2.288 34.868 32.500 0.133 0.000 1.424 105 K HN 0.779 nan 8.250 nan 0.000 0.427 106 H N 0.487 119.638 119.070 0.136 0.000 2.924 106 H HA 0.341 4.897 4.556 0.000 0.000 0.333 106 H C -0.673 174.694 175.328 0.065 0.000 0.979 106 H CA -0.750 55.383 56.048 0.141 0.000 1.326 106 H CB 1.700 31.548 29.762 0.144 0.000 1.600 106 H HN 0.911 nan 8.280 nan 0.000 0.520 107 G N 1.808 110.663 108.800 0.091 0.000 2.572 107 G HA2 0.440 4.400 3.960 0.000 0.000 0.261 107 G HA3 0.440 4.400 3.960 0.000 0.000 0.261 107 G C 0.705 175.456 174.900 -0.248 0.000 1.197 107 G CA 0.359 45.428 45.100 -0.052 0.000 0.870 107 G HN 1.037 nan 8.290 nan 0.000 0.548 108 G N -0.949 107.743 108.800 -0.180 0.000 4.794 108 G HA2 -0.236 3.724 3.960 0.000 0.000 0.275 108 G HA3 -0.236 3.724 3.960 0.000 0.000 0.275 108 G C 1.638 176.381 174.900 -0.262 0.000 1.648 108 G CA 1.502 46.478 45.100 -0.206 0.000 1.154 108 G HN 1.965 nan 8.290 nan 0.000 0.680 109 V N -1.043 118.608 119.914 -0.438 0.000 2.759 109 V HA 0.153 4.273 4.120 0.000 0.000 0.256 109 V C 1.040 176.903 176.094 -0.384 0.000 1.080 109 V CA 1.926 63.944 62.300 -0.470 0.000 1.101 109 V CB -1.010 30.359 31.823 -0.756 0.000 0.698 109 V HN 1.394 nan 8.190 nan 0.000 0.477 110 N N 1.022 119.534 118.700 -0.313 0.000 2.663 110 N HA -0.179 4.561 4.740 0.000 0.000 0.263 110 N C -0.377 175.197 175.510 0.107 0.000 1.109 110 N CA 1.118 54.117 53.050 -0.084 0.000 0.701 110 N CB -2.097 36.373 38.487 -0.029 0.000 0.879 110 N HN 0.919 nan 8.380 nan 0.000 0.550 111 H N -1.237 117.834 119.070 0.002 0.000 2.524 111 H HA 0.569 5.125 4.556 0.000 0.000 0.353 111 H C -0.081 175.293 175.328 0.075 0.000 1.136 111 H CA -1.103 54.969 56.048 0.041 0.000 1.193 111 H CB 1.676 31.473 29.762 0.058 0.000 1.558 111 H HN -0.061 nan 8.280 nan 0.000 0.515 112 V N 4.928 124.948 119.914 0.176 0.000 2.472 112 V HA 0.217 4.337 4.120 0.000 0.000 0.290 112 V C -0.061 176.095 176.094 0.103 0.000 1.037 112 V CA -0.611 61.765 62.300 0.126 0.000 0.908 112 V CB 1.399 33.275 31.823 0.088 0.000 0.985 112 V HN 0.479 nan 8.190 nan 0.000 0.454 113 L N 5.229 126.513 121.223 0.103 0.000 2.322 113 L HA 0.756 5.096 4.340 0.000 0.000 0.281 113 L C -0.775 176.128 176.870 0.055 0.000 1.014 113 L CA -0.701 54.189 54.840 0.083 0.000 0.815 113 L CB 1.837 43.958 42.059 0.102 0.000 1.247 113 L HN 0.330 nan 8.230 nan 0.000 0.421 114 V N 0.821 120.753 119.914 0.030 0.000 2.789 114 V HA 0.307 4.427 4.120 0.000 0.000 0.311 114 V C -0.992 175.056 176.094 -0.077 0.000 1.073 114 V CA -0.740 61.527 62.300 -0.056 0.000 0.921 114 V CB 2.124 33.862 31.823 -0.142 0.000 1.009 114 V HN 0.723 nan 8.190 nan 0.000 0.426 115 H N 3.407 122.353 119.070 -0.206 0.000 2.488 115 H HA 0.700 5.256 4.556 0.000 0.000 0.322 115 H C -1.465 173.650 175.328 -0.355 0.000 1.078 115 H CA -0.306 55.661 56.048 -0.136 0.000 1.260 115 H CB 0.832 30.596 29.762 0.003 0.000 1.425 115 H HN 0.431 nan 8.280 nan 0.000 0.471 116 F N 1.838 121.473 119.950 -0.526 0.000 2.556 116 F HA 0.281 4.808 4.527 0.000 0.000 0.327 116 F C 0.551 175.993 175.800 -0.595 0.000 1.059 116 F CA -1.073 56.679 58.000 -0.413 0.000 0.953 116 F CB 1.325 40.196 39.000 -0.215 0.000 1.227 116 F HN 0.561 nan 8.300 nan 0.000 0.478 117 E N 0.776 120.943 120.200 -0.055 0.000 2.481 117 E HA -0.088 4.262 4.350 0.000 0.000 0.263 117 E C 0.967 177.575 176.600 0.013 0.000 0.992 117 E CA 0.292 56.700 56.400 0.013 0.000 0.938 117 E CB 0.513 30.265 29.700 0.085 0.000 0.933 117 E HN 0.716 nan 8.360 nan 0.000 0.453 118 E N 2.324 122.548 120.200 0.039 0.000 2.114 118 E HA -0.322 4.029 4.350 0.000 0.000 0.199 118 E C 1.078 177.704 176.600 0.045 0.000 1.008 118 E CA 1.927 58.358 56.400 0.052 0.000 0.810 118 E CB 0.177 29.920 29.700 0.072 0.000 0.739 118 E HN 0.469 nan 8.360 nan 0.000 0.456 119 E N -0.299 119.924 120.200 0.037 0.000 2.204 119 E HA -0.143 4.207 4.350 0.000 0.000 0.195 119 E C 1.994 178.596 176.600 0.003 0.000 0.990 119 E CA 0.997 57.411 56.400 0.023 0.000 0.821 119 E CB -0.055 29.658 29.700 0.022 0.000 0.750 119 E HN 0.149 nan 8.360 nan 0.000 0.477 120 V N 0.782 120.690 119.914 -0.010 0.000 2.548 120 V HA -0.173 3.947 4.120 0.000 0.000 0.249 120 V C 2.061 178.101 176.094 -0.090 0.000 1.055 120 V CA 1.149 63.406 62.300 -0.072 0.000 1.065 120 V CB -0.381 31.377 31.823 -0.109 0.000 0.681 120 V HN 0.285 nan 8.190 nan 0.000 0.462 121 L N 0.486 121.692 121.223 -0.027 0.000 2.083 121 L HA -0.096 4.244 4.340 0.000 0.000 0.209 121 L C 2.605 179.536 176.870 0.102 0.000 1.083 121 L CA 1.742 56.584 54.840 0.002 0.000 0.752 121 L CB -1.127 40.978 42.059 0.077 0.000 0.899 121 L HN 0.480 nan 8.230 nan 0.000 0.433 122 G N -0.075 108.785 108.800 0.099 0.000 2.470 122 G HA2 -0.206 3.754 3.960 0.000 0.000 0.220 122 G HA3 -0.206 3.754 3.960 0.000 0.000 0.220 122 G C 1.632 176.549 174.900 0.028 0.000 1.121 122 G CA 0.354 45.501 45.100 0.078 0.000 0.766 122 G HN 0.353 nan 8.290 nan 0.000 0.553 123 K N -0.538 119.854 120.400 -0.013 0.000 2.400 123 K HA 0.268 4.588 4.320 0.000 0.000 0.194 123 K C 0.615 177.179 176.600 -0.060 0.000 1.033 123 K CA -0.281 55.981 56.287 -0.040 0.000 1.021 123 K CB 0.224 32.687 32.500 -0.062 0.000 0.808 123 K HN 0.246 nan 8.250 nan 0.000 0.505 124 L N 1.099 122.279 121.223 -0.072 0.000 2.453 124 L HA 0.256 4.596 4.340 0.000 0.000 0.261 124 L C -0.204 176.636 176.870 -0.051 0.000 1.179 124 L CA -0.520 54.253 54.840 -0.112 0.000 0.813 124 L CB 0.647 42.593 42.059 -0.189 0.000 1.110 124 L HN 0.035 nan 8.230 nan 0.000 0.466 125 M N 1.188 120.748 119.600 -0.065 0.000 2.433 125 M HA 0.393 4.873 4.480 0.000 0.000 0.290 125 M C -1.136 175.135 176.300 -0.048 0.000 1.173 125 M CA -0.445 54.833 55.300 -0.037 0.000 0.905 125 M CB 1.885 34.467 32.600 -0.030 0.000 1.692 125 M HN 0.104 nan 8.290 nan 0.000 0.462 126 V N 4.742 124.634 119.914 -0.036 0.000 2.673 126 V HA 0.414 4.534 4.120 0.000 0.000 0.303 126 V C 1.321 177.393 176.094 -0.037 0.000 1.046 126 V CA 1.774 64.048 62.300 -0.043 0.000 1.126 126 V CB 0.275 32.079 31.823 -0.032 0.000 0.934 126 V HN 1.201 nan 8.190 nan 0.000 0.487 127 G N 3.509 112.284 108.800 -0.041 0.000 2.241 127 G HA2 -0.199 3.761 3.960 0.000 0.000 0.244 127 G HA3 -0.199 3.761 3.960 0.000 0.000 0.244 127 G C -0.018 174.861 174.900 -0.034 0.000 0.998 127 G CA 0.055 45.135 45.100 -0.033 0.000 0.621 127 G HN 0.689 nan 8.290 nan 0.000 0.519 128 D N 1.689 122.063 120.400 -0.044 0.000 2.472 128 D HA 0.357 4.997 4.640 0.000 0.000 0.237 128 D C 0.864 177.141 176.300 -0.038 0.000 1.141 128 D CA 0.434 54.405 54.000 -0.048 0.000 0.875 128 D CB 0.583 41.339 40.800 -0.073 0.000 1.192 128 D HN 0.412 nan 8.370 nan 0.000 0.450 129 K N 1.767 122.149 120.400 -0.030 0.000 2.298 129 K HA 0.292 4.612 4.320 0.000 0.000 0.280 129 K C -0.179 176.416 176.600 -0.007 0.000 1.032 129 K CA -0.323 55.955 56.287 -0.016 0.000 0.958 129 K CB 1.026 33.517 32.500 -0.014 0.000 0.978 129 K HN 0.274 nan 8.250 nan 0.000 0.472 130 I N 3.837 124.413 120.570 0.009 0.000 2.498 130 I HA 0.249 4.419 4.170 0.000 0.000 0.290 130 I C -0.865 175.272 176.117 0.032 0.000 1.032 130 I CA -0.983 60.338 61.300 0.035 0.000 1.073 130 I CB 1.473 39.506 38.000 0.056 0.000 1.251 130 I HN 0.436 nan 8.210 nan 0.000 0.426 131 L N 7.871 129.115 121.223 0.036 0.000 2.305 131 L HA 0.608 4.948 4.340 0.000 0.000 0.284 131 L C -0.870 176.018 176.870 0.031 0.000 1.013 131 L CA -0.069 54.787 54.840 0.027 0.000 0.819 131 L CB 1.082 43.151 42.059 0.016 0.000 1.227 131 L HN 0.387 nan 8.230 nan 0.000 0.417 132 I N 4.938 125.528 120.570 0.034 0.000 2.339 132 I HA 0.307 4.477 4.170 0.000 0.000 0.290 132 I C 0.091 176.235 176.117 0.045 0.000 0.994 132 I CA -0.545 60.780 61.300 0.040 0.000 1.191 132 I CB 1.125 39.155 38.000 0.051 0.000 1.343 132 I HN 0.507 nan 8.210 nan 0.000 0.458 133 K N 6.143 126.570 120.400 0.046 0.000 2.127 133 K HA 0.399 4.719 4.320 0.000 0.000 0.261 133 K C 0.002 176.673 176.600 0.117 0.000 1.129 133 K CA -0.275 56.043 56.287 0.052 0.000 0.993 133 K CB 0.494 33.005 32.500 0.018 0.000 1.410 133 K HN 0.678 nan 8.250 nan 0.000 0.380 134 A N 2.748 125.639 122.820 0.118 0.000 2.409 134 A HA 0.298 4.618 4.320 0.000 0.000 0.267 134 A C -1.187 176.559 177.584 0.270 0.000 1.127 134 A CA -0.095 52.037 52.037 0.158 0.000 0.795 134 A CB 0.007 19.072 19.000 0.108 0.000 1.061 134 A HN 0.757 nan 8.150 nan 0.000 0.502 135 W N 1.858 123.168 121.300 0.016 0.000 3.775 135 W HA 0.510 5.170 4.660 0.000 0.000 0.315 135 W C 0.259 176.779 176.519 0.002 0.000 1.169 135 W CA -0.039 57.311 57.345 0.010 0.000 1.266 135 W CB 1.029 30.499 29.460 0.016 0.000 1.269 135 W HN 1.469 nan 8.180 nan 0.000 0.471 136 G N 3.035 111.685 108.800 -0.250 0.000 3.302 136 G HA2 -0.107 3.853 3.960 0.000 0.000 0.216 136 G HA3 -0.107 3.853 3.960 0.000 0.000 0.216 136 G C -0.091 174.671 174.900 -0.229 0.000 1.008 136 G CA -0.649 44.218 45.100 -0.389 0.000 0.852 136 G HN 0.276 nan 8.290 nan 0.000 0.485 137 Q N 0.642 120.376 119.800 -0.110 0.000 2.332 137 Q HA 0.470 4.810 4.340 0.000 0.000 0.263 137 Q C 1.240 177.197 176.000 -0.071 0.000 0.979 137 Q CA 1.076 56.830 55.803 -0.082 0.000 0.885 137 Q CB 1.147 29.865 28.738 -0.033 0.000 1.218 137 Q HN 1.444 nan 8.270 nan 0.000 0.405 138 G N 1.238 109.990 108.800 -0.080 0.000 2.194 138 G HA2 -0.264 3.696 3.960 0.000 0.000 0.236 138 G HA3 -0.264 3.696 3.960 0.000 0.000 0.236 138 G C -0.148 174.694 174.900 -0.098 0.000 0.987 138 G CA 0.039 45.101 45.100 -0.064 0.000 0.635 138 G HN 0.481 nan 8.290 nan 0.000 0.520 139 L N 1.384 122.509 121.223 -0.163 0.000 2.490 139 L HA 0.614 4.954 4.340 0.000 0.000 0.274 139 L C 0.300 177.062 176.870 -0.180 0.000 1.201 139 L CA 0.469 55.182 54.840 -0.210 0.000 0.869 139 L CB 0.395 42.250 42.059 -0.339 0.000 1.123 139 L HN 0.225 nan 8.230 nan 0.000 0.484 140 K N 5.639 125.955 120.400 -0.140 0.000 2.422 140 K HA 0.480 4.800 4.320 0.000 0.000 0.251 140 K C -1.334 175.222 176.600 -0.074 0.000 0.933 140 K CA -0.739 55.489 56.287 -0.098 0.000 0.798 140 K CB 1.758 34.226 32.500 -0.053 0.000 1.238 140 K HN 0.531 nan 8.250 nan 0.000 0.428 141 L N 5.109 126.310 121.223 -0.038 0.000 2.295 141 L HA 0.192 4.532 4.340 0.000 0.000 0.288 141 L C 1.196 178.091 176.870 0.042 0.000 1.079 141 L CA -0.235 54.635 54.840 0.051 0.000 0.830 141 L CB 0.165 42.310 42.059 0.144 0.000 1.200 141 L HN 0.604 nan 8.230 nan 0.000 0.438 142 L N 1.971 123.205 121.223 0.018 0.000 2.201 142 L HA -0.115 4.225 4.340 0.000 0.000 0.212 142 L C 1.397 178.227 176.870 -0.065 0.000 1.105 142 L CA 0.938 55.769 54.840 -0.015 0.000 0.775 142 L CB -0.113 41.941 42.059 -0.007 0.000 0.913 142 L HN 0.685 nan 8.230 nan 0.000 0.440 143 D N -1.655 118.667 120.400 -0.131 0.000 2.340 143 D HA 0.007 4.647 4.640 0.000 0.000 0.220 143 D C 0.437 176.337 176.300 -0.666 0.000 1.039 143 D CA 0.688 54.468 54.000 -0.366 0.000 0.866 143 D CB 0.235 40.784 40.800 -0.418 0.000 0.913 143 D HN 0.389 nan 8.370 nan 0.000 0.523 144 H N 0.123 119.197 119.070 0.007 0.000 2.379 144 H HA 0.157 4.713 4.556 0.000 0.000 0.229 144 H C -1.699 173.625 175.328 -0.007 0.000 1.423 144 H CA -1.213 54.837 56.048 0.003 0.000 1.375 144 H CB 1.384 31.151 29.762 0.010 0.000 1.592 144 H HN -0.003 nan 8.280 nan 0.000 0.507 145 P HA -0.117 nan 4.420 nan 0.000 0.221 145 P C 0.674 177.991 177.300 0.029 0.000 1.145 145 P CA 1.042 64.155 63.100 0.022 0.000 0.795 145 P CB 0.572 32.273 31.700 0.003 0.000 0.775 146 D N -0.732 119.694 120.400 0.043 0.000 2.349 146 D HA 0.076 4.716 4.640 0.000 0.000 0.214 146 D C 0.212 176.524 176.300 0.019 0.000 1.063 146 D CA 0.214 54.231 54.000 0.029 0.000 0.847 146 D CB 0.662 41.480 40.800 0.029 0.000 0.933 146 D HN 0.062 nan 8.370 nan 0.000 0.513 147 V N 2.612 122.546 119.914 0.033 0.000 2.350 147 V HA 0.146 4.266 4.120 0.000 0.000 0.276 147 V C 0.254 176.332 176.094 -0.027 0.000 1.028 147 V CA -0.728 61.573 62.300 0.002 0.000 0.860 147 V CB 1.590 33.418 31.823 0.009 0.000 0.990 147 V HN -0.173 nan 8.190 nan 0.000 0.453 148 K N 4.411 124.772 120.400 -0.065 0.000 2.172 148 K HA 0.622 4.942 4.320 0.000 0.000 0.276 148 K C -0.335 176.193 176.600 -0.120 0.000 1.013 148 K CA -0.367 55.857 56.287 -0.106 0.000 0.913 148 K CB 2.023 34.429 32.500 -0.156 0.000 1.055 148 K HN 0.568 nan 8.250 nan 0.000 0.461 149 V N -0.034 119.781 119.914 -0.165 0.000 2.815 149 V HA 0.809 4.929 4.120 0.000 0.000 0.314 149 V C -0.260 175.710 176.094 -0.208 0.000 1.064 149 V CA -1.074 61.095 62.300 -0.220 0.000 0.952 149 V CB 1.631 33.202 31.823 -0.420 0.000 1.020 149 V HN 0.929 nan 8.190 nan 0.000 0.439 150 M N 0.843 120.332 119.600 -0.184 0.000 2.790 150 M HA 0.590 5.070 4.480 0.000 0.000 0.272 150 M C -0.466 175.771 176.300 -0.106 0.000 1.168 150 M CA -0.626 54.589 55.300 -0.141 0.000 0.829 150 M CB 1.831 34.367 32.600 -0.107 0.000 1.675 150 M HN 0.619 nan 8.290 nan 0.000 0.505 151 N N -0.101 118.551 118.700 -0.081 0.000 2.713 151 N HA -0.171 4.569 4.740 0.000 0.000 0.251 151 N C -0.976 174.509 175.510 -0.042 0.000 1.117 151 N CA 1.535 54.561 53.050 -0.040 0.000 0.770 151 N CB -1.289 37.193 38.487 -0.007 0.000 1.137 151 N HN 0.787 nan 8.380 nan 0.000 0.566 152 I N 0.089 120.603 120.570 -0.093 0.000 2.533 152 I HA 0.176 4.346 4.170 0.000 0.000 0.290 152 I C -0.344 175.681 176.117 -0.153 0.000 1.056 152 I CA -0.745 60.509 61.300 -0.077 0.000 1.057 152 I CB 1.596 39.583 38.000 -0.022 0.000 1.240 152 I HN -0.082 nan 8.210 nan 0.000 0.423 153 D N 8.681 129.024 120.400 -0.096 0.000 2.472 153 D HA 0.041 4.681 4.640 0.000 0.000 0.248 153 D C -1.828 174.314 176.300 -0.263 0.000 1.174 153 D CA -0.961 52.942 54.000 -0.161 0.000 0.883 153 D CB 1.777 42.600 40.800 0.037 0.000 1.149 153 D HN 0.322 nan 8.370 nan 0.000 0.488 154 P HA -0.132 nan 4.420 nan 0.000 0.216 154 P C 0.649 177.846 177.300 -0.171 0.000 1.150 154 P CA 0.914 63.736 63.100 -0.463 0.000 0.843 154 P CB 0.315 31.514 31.700 -0.837 0.000 0.787 155 D N -1.221 119.127 120.400 -0.087 0.000 2.178 155 D HA -0.104 4.536 4.640 0.000 0.000 0.202 155 D C 1.823 178.097 176.300 -0.044 0.000 0.974 155 D CA 0.757 54.767 54.000 0.017 0.000 0.841 155 D CB -0.734 40.163 40.800 0.163 0.000 0.953 155 D HN 0.070 nan 8.370 nan 0.000 0.478 156 L N 0.062 121.265 121.223 -0.033 0.000 2.056 156 L HA -0.061 4.280 4.340 0.000 0.000 0.207 156 L C 2.025 178.827 176.870 -0.113 0.000 1.078 156 L CA 1.208 55.998 54.840 -0.084 0.000 0.749 156 L CB -0.802 41.228 42.059 -0.048 0.000 0.901 156 L HN -0.097 nan 8.230 nan 0.000 0.433 157 F N 1.177 121.011 119.950 -0.193 0.000 2.115 157 F HA -0.281 4.247 4.527 0.000 0.000 0.300 157 F C 2.260 177.941 175.800 -0.200 0.000 1.092 157 F CA 2.215 60.104 58.000 -0.185 0.000 1.245 157 F CB -0.328 38.563 39.000 -0.181 0.000 0.995 157 F HN 0.287 nan 8.300 nan 0.000 0.481 158 E N -0.519 119.548 120.200 -0.222 0.000 2.516 158 E HA -0.126 4.224 4.350 0.000 0.000 0.199 158 E C 1.416 177.823 176.600 -0.322 0.000 1.069 158 E CA 0.528 56.728 56.400 -0.333 0.000 0.876 158 E CB -0.072 29.337 29.700 -0.485 0.000 0.843 158 E HN 0.478 nan 8.360 nan 0.000 0.530 159 K N -0.006 120.160 120.400 -0.391 0.000 2.358 159 K HA 0.183 4.503 4.320 0.000 0.000 0.200 159 K C 1.208 177.353 176.600 -0.759 0.000 1.030 159 K CA -0.105 55.880 56.287 -0.502 0.000 1.097 159 K CB 0.604 32.771 32.500 -0.556 0.000 0.862 159 K HN 0.073 nan 8.250 nan 0.000 0.534 160 L N 0.291 121.152 121.223 -0.603 0.000 2.610 160 L HA 0.064 4.404 4.340 0.000 0.000 0.232 160 L C 0.994 177.686 176.870 -0.297 0.000 1.149 160 L CA 0.542 55.080 54.840 -0.503 0.000 0.872 160 L CB -0.312 41.526 42.059 -0.369 0.000 0.992 160 L HN 0.434 nan 8.230 nan 0.000 0.447 161 G N 1.028 109.669 108.800 -0.266 0.000 2.147 161 G HA2 -0.290 3.670 3.960 0.000 0.000 0.244 161 G HA3 -0.290 3.670 3.960 0.000 0.000 0.244 161 G C 0.209 175.024 174.900 -0.141 0.000 1.005 161 G CA -0.178 44.833 45.100 -0.148 0.000 0.713 161 G HN 0.311 nan 8.290 nan 0.000 0.515 162 I N 0.438 120.877 120.570 -0.218 0.000 2.496 162 I HA 0.268 4.438 4.170 0.000 0.000 0.285 162 I C 0.712 176.758 176.117 -0.118 0.000 1.080 162 I CA 0.354 61.542 61.300 -0.187 0.000 1.404 162 I CB 0.964 38.768 38.000 -0.326 0.000 1.403 162 I HN 0.165 nan 8.210 nan 0.000 0.539 163 Q N 5.759 125.533 119.800 -0.043 0.000 2.310 163 Q HA 0.274 4.614 4.340 0.000 0.000 0.270 163 Q C -0.808 175.222 176.000 0.050 0.000 1.025 163 Q CA -0.631 55.163 55.803 -0.015 0.000 0.772 163 Q CB 2.437 31.147 28.738 -0.046 0.000 1.253 163 Q HN 0.506 nan 8.270 nan 0.000 0.450 164 E N 3.264 123.488 120.200 0.039 0.000 2.259 164 E HA 0.196 4.546 4.350 0.000 0.000 0.281 164 E C -1.135 175.520 176.600 0.091 0.000 1.037 164 E CA -0.074 56.369 56.400 0.072 0.000 0.854 164 E CB 0.716 30.477 29.700 0.100 0.000 1.051 164 E HN 0.308 nan 8.360 nan 0.000 0.409 165 K N 4.103 124.586 120.400 0.138 0.000 2.581 165 K HA 0.173 4.493 4.320 0.000 0.000 0.249 165 K C -0.970 175.703 176.600 0.121 0.000 0.966 165 K CA -0.598 55.752 56.287 0.105 0.000 0.811 165 K CB 0.775 33.305 32.500 0.050 0.000 1.223 165 K HN 0.587 nan 8.250 nan 0.000 0.438 166 N N 2.786 121.536 118.700 0.083 0.000 2.727 166 N HA -0.218 4.522 4.740 0.000 0.000 0.249 166 N C 0.457 176.017 175.510 0.083 0.000 1.048 166 N CA 1.624 54.718 53.050 0.073 0.000 0.714 166 N CB -1.135 37.390 38.487 0.064 0.000 0.959 166 N HN 1.123 nan 8.380 nan 0.000 0.544 167 G N -1.459 107.410 108.800 0.115 0.000 2.184 167 G HA2 -0.360 3.600 3.960 0.000 0.000 0.264 167 G HA3 -0.360 3.600 3.960 0.000 0.000 0.264 167 G C 0.044 175.027 174.900 0.139 0.000 0.975 167 G CA 1.057 46.256 45.100 0.165 0.000 0.642 167 G HN 0.546 nan 8.290 nan 0.000 0.536 168 K N -0.251 120.185 120.400 0.060 0.000 2.259 168 K HA 0.712 5.032 4.320 0.000 0.000 0.249 168 K C -0.019 176.522 176.600 -0.098 0.000 0.942 168 K CA -0.920 55.331 56.287 -0.060 0.000 0.816 168 K CB 1.840 34.270 32.500 -0.117 0.000 1.155 168 K HN 0.157 nan 8.250 nan 0.000 0.428 169 I N 3.505 123.955 120.570 -0.201 0.000 2.307 169 I HA 0.178 4.348 4.170 0.000 0.000 0.289 169 I C -0.098 175.926 176.117 -0.156 0.000 1.021 169 I CA -0.601 60.604 61.300 -0.159 0.000 1.224 169 I CB 0.520 38.392 38.000 -0.212 0.000 1.376 169 I HN 0.398 nan 8.210 nan 0.000 0.470 170 H N 5.899 124.924 119.070 -0.075 0.000 2.517 170 H HA 0.424 4.980 4.556 0.000 0.000 0.317 170 H C -0.715 174.572 175.328 -0.070 0.000 1.080 170 H CA -0.523 55.489 56.048 -0.060 0.000 1.301 170 H CB 2.253 31.986 29.762 -0.049 0.000 1.425 170 H HN 0.242 nan 8.280 nan 0.000 0.471 171 V N 6.218 126.148 119.914 0.027 0.000 2.443 171 V HA 0.192 4.312 4.120 0.000 0.000 0.293 171 V C -2.264 173.828 176.094 -0.003 0.000 1.021 171 V CA -1.995 60.297 62.300 -0.012 0.000 0.848 171 V CB 1.676 33.481 31.823 -0.029 0.000 0.998 171 V HN 0.632 nan 8.190 nan 0.000 0.424 172 P HA 0.318 nan 4.420 nan 0.000 0.271 172 P C -0.677 176.620 177.300 -0.004 0.000 1.220 172 P CA 0.103 63.202 63.100 -0.002 0.000 0.768 172 P CB 1.045 32.744 31.700 -0.002 0.000 0.848 173 V N 0.844 120.756 119.914 -0.004 0.000 3.114 173 V HA 0.470 4.590 4.120 0.000 0.000 0.308 173 V C 0.790 176.879 176.094 -0.009 0.000 1.168 173 V CA -0.688 61.607 62.300 -0.008 0.000 1.015 173 V CB 1.750 33.564 31.823 -0.015 0.000 1.050 173 V HN 0.299 nan 8.190 nan 0.000 0.433 174 V N -1.640 118.267 119.914 -0.011 0.000 3.590 174 V HA 0.857 4.977 4.120 0.000 0.000 0.265 174 V C 0.673 176.757 176.094 -0.016 0.000 1.239 174 V CA 0.853 63.147 62.300 -0.011 0.000 1.117 174 V CB -0.332 31.487 31.823 -0.008 0.000 0.818 174 V HN 2.140 nan 8.190 nan 0.000 0.451 175 A N -0.195 122.612 122.820 -0.022 0.000 2.597 175 A HA 0.715 5.035 4.320 0.000 0.000 0.292 175 A C -1.166 176.395 177.584 -0.039 0.000 1.057 175 A CA -0.898 51.121 52.037 -0.029 0.000 0.674 175 A CB 1.282 20.265 19.000 -0.030 0.000 1.278 175 A HN 0.236 nan 8.150 nan 0.000 0.416 176 K N 1.231 121.604 120.400 -0.045 0.000 2.394 176 K HA 0.615 4.936 4.320 0.000 0.000 0.260 176 K C -1.343 175.210 176.600 -0.078 0.000 0.967 176 K CA -0.135 56.119 56.287 -0.055 0.000 0.855 176 K CB 1.734 34.207 32.500 -0.044 0.000 1.101 176 K HN 0.562 nan 8.250 nan 0.000 0.433 177 I N 5.163 125.670 120.570 -0.106 0.000 2.336 177 I HA 0.270 4.440 4.170 0.000 0.000 0.292 177 I C -2.211 173.786 176.117 -0.201 0.000 0.991 177 I CA -2.563 58.646 61.300 -0.151 0.000 1.227 177 I CB 1.433 39.334 38.000 -0.165 0.000 1.366 177 I HN 0.278 nan 8.210 nan 0.000 0.466 178 P HA 0.111 nan 4.420 nan 0.000 0.274 178 P C 0.433 177.504 177.300 -0.383 0.000 1.231 178 P CA -0.250 62.654 63.100 -0.325 0.000 0.790 178 P CB 1.006 32.388 31.700 -0.529 0.000 0.951 179 A N 2.917 125.598 122.820 -0.233 0.000 1.927 179 A HA -0.262 4.059 4.320 0.000 0.000 0.220 179 A C 1.873 179.399 177.584 -0.097 0.000 1.185 179 A CA 2.005 53.916 52.037 -0.210 0.000 0.639 179 A CB -1.883 17.269 19.000 0.254 0.000 0.820 179 A HN 0.812 nan 8.150 nan 0.000 0.451 180 H N -2.589 116.486 119.070 0.009 0.000 2.546 180 H HA 0.088 4.644 4.556 0.000 0.000 0.277 180 H C 1.177 176.502 175.328 -0.004 0.000 1.004 180 H CA 1.070 57.125 56.048 0.012 0.000 1.231 180 H CB -0.381 29.380 29.762 -0.001 0.000 1.382 180 H HN 0.364 nan 8.280 nan 0.000 0.580 181 M N 0.796 120.278 119.600 -0.198 0.000 2.561 181 M HA 0.161 4.641 4.480 0.000 0.000 0.238 181 M C 0.129 176.381 176.300 -0.079 0.000 1.131 181 M CA 0.158 55.404 55.300 -0.090 0.000 1.046 181 M CB -0.137 32.370 32.600 -0.156 0.000 1.532 181 M HN 0.168 nan 8.290 nan 0.000 0.497 182 M N -0.449 119.107 119.600 -0.074 0.000 2.233 182 M HA 0.478 4.958 4.480 0.000 0.000 0.355 182 M C 1.015 177.376 176.300 0.102 0.000 1.191 182 M CA -0.111 55.167 55.300 -0.036 0.000 1.101 182 M CB 0.924 33.518 32.600 -0.011 0.000 1.592 182 M HN 0.186 nan 8.290 nan 0.000 0.461 183 G N 0.754 109.604 108.800 0.084 0.000 2.890 183 G HA2 0.159 4.119 3.960 0.000 0.000 0.199 183 G HA3 0.159 4.119 3.960 0.000 0.000 0.199 183 G C -0.480 174.477 174.900 0.095 0.000 1.729 183 G CA -0.183 44.966 45.100 0.082 0.000 0.767 183 G HN 0.602 nan 8.290 nan 0.000 0.804 184 S N 0.394 116.068 115.700 -0.043 0.000 2.537 184 S HA 0.423 4.893 4.470 0.000 0.000 0.286 184 S C 1.284 175.953 174.600 0.115 0.000 1.299 184 S CA 1.430 59.580 58.200 -0.082 0.000 1.067 184 S CB 0.129 63.047 63.200 -0.471 0.000 0.864 184 S HN 2.119 nan 8.310 nan 0.000 0.494 185 G N 4.353 113.225 108.800 0.120 0.000 2.278 185 G HA2 -0.199 3.761 3.960 0.000 0.000 0.210 185 G HA3 -0.199 3.761 3.960 0.000 0.000 0.210 185 G C 0.252 175.178 174.900 0.044 0.000 1.000 185 G CA -0.207 44.979 45.100 0.143 0.000 0.635 185 G HN 0.779 nan 8.290 nan 0.000 0.495 186 I N 1.948 122.572 120.570 0.090 0.000 2.906 186 I HA 0.232 4.402 4.170 0.000 0.000 0.302 186 I C 1.812 177.897 176.117 -0.054 0.000 1.220 186 I CA 2.267 63.550 61.300 -0.029 0.000 1.441 186 I CB 0.247 38.297 38.000 0.082 0.000 1.336 186 I HN 1.267 nan 8.210 nan 0.000 0.565 187 G N 4.021 112.756 108.800 -0.109 0.000 2.175 187 G HA2 -0.207 3.753 3.960 0.000 0.000 0.244 187 G HA3 -0.207 3.753 3.960 0.000 0.000 0.244 187 G C 0.446 175.314 174.900 -0.053 0.000 0.982 187 G CA -0.063 44.998 45.100 -0.066 0.000 0.641 187 G HN 1.070 nan 8.290 nan 0.000 0.527 188 A N 0.495 123.276 122.820 -0.065 0.000 2.507 188 A HA 0.621 4.942 4.320 0.000 0.000 0.235 188 A C 1.752 179.312 177.584 -0.040 0.000 1.070 188 A CA 1.300 53.312 52.037 -0.041 0.000 0.768 188 A CB 0.227 19.205 19.000 -0.037 0.000 1.011 188 A HN 1.094 nan 8.150 nan 0.000 0.502 189 S N 0.145 115.834 115.700 -0.018 0.000 2.382 189 S HA 0.001 4.471 4.470 0.000 0.000 0.228 189 S C 0.954 175.556 174.600 0.003 0.000 1.027 189 S CA 1.521 59.718 58.200 -0.006 0.000 0.991 189 S CB -0.135 63.066 63.200 0.002 0.000 0.823 189 S HN 0.905 nan 8.310 nan 0.000 0.469 190 S N 0.101 115.797 115.700 -0.007 0.000 2.668 190 S HA 0.341 4.812 4.470 0.000 0.000 0.277 190 S C 0.727 175.313 174.600 -0.023 0.000 1.170 190 S CA -0.459 57.739 58.200 -0.003 0.000 0.994 190 S CB 1.463 64.671 63.200 0.014 0.000 1.051 190 S HN 0.264 nan 8.310 nan 0.000 0.484 191 S N 3.490 119.163 115.700 -0.046 0.000 2.500 191 S HA -0.014 4.456 4.470 0.000 0.000 0.239 191 S C 1.622 176.211 174.600 -0.018 0.000 0.989 191 S CA 0.699 58.871 58.200 -0.048 0.000 0.951 191 S CB -0.287 62.868 63.200 -0.075 0.000 0.759 191 S HN 0.901 nan 8.310 nan 0.000 0.523 192 A N 1.446 124.256 122.820 -0.017 0.000 2.169 192 A HA 0.254 4.574 4.320 0.000 0.000 0.212 192 A C 2.024 179.616 177.584 0.013 0.000 1.153 192 A CA 0.817 52.849 52.037 -0.008 0.000 0.756 192 A CB -0.323 18.669 19.000 -0.012 0.000 0.813 192 A HN 0.788 nan 8.150 nan 0.000 0.471 193 S N -3.045 112.667 115.700 0.020 0.000 2.847 193 S HA 0.358 4.828 4.470 0.000 0.000 0.254 193 S C 0.207 174.835 174.600 0.047 0.000 1.039 193 S CA 0.422 58.641 58.200 0.032 0.000 1.113 193 S CB 0.055 63.269 63.200 0.023 0.000 1.092 193 S HN 0.320 nan 8.310 nan 0.000 0.620 194 T N 2.062 116.652 114.554 0.059 0.000 2.792 194 T HA 0.496 4.846 4.350 0.000 0.000 0.303 194 T C -2.373 172.412 174.700 0.141 0.000 1.310 194 T CA -0.508 61.651 62.100 0.098 0.000 1.007 194 T CB 1.707 70.623 68.868 0.080 0.000 1.335 194 T HN 0.361 nan 8.240 nan 0.000 0.504 195 D N 0.573 121.102 120.400 0.215 0.000 2.442 195 D HA 0.554 5.194 4.640 0.000 0.000 0.254 195 D C -0.794 175.719 176.300 0.356 0.000 1.069 195 D CA -0.313 53.842 54.000 0.258 0.000 1.017 195 D CB 1.061 42.003 40.800 0.236 0.000 1.172 195 D HN 0.612 nan 8.370 nan 0.000 0.561 196 Y N -2.441 117.908 120.300 0.083 0.000 2.655 196 Y HA 0.609 5.160 4.550 0.000 0.000 0.336 196 Y C -1.785 174.138 175.900 0.038 0.000 1.154 196 Y CA -1.543 56.607 58.100 0.084 0.000 1.055 196 Y CB 0.715 39.221 38.460 0.077 0.000 1.295 196 Y HN 0.062 nan 8.280 nan 0.000 0.465 197 D N 1.685 122.098 120.400 0.021 0.000 2.193 197 D HA 0.412 5.053 4.640 0.000 0.000 0.244 197 D C -0.486 175.708 176.300 -0.176 0.000 1.064 197 D CA -0.104 53.849 54.000 -0.079 0.000 0.845 197 D CB 1.733 42.547 40.800 0.023 0.000 1.148 197 D HN 0.615 nan 8.370 nan 0.000 0.464 198 I N 2.569 123.022 120.570 -0.196 0.000 2.421 198 I HA 0.062 4.232 4.170 0.000 0.000 0.291 198 I C 1.175 177.258 176.117 -0.057 0.000 1.089 198 I CA -0.168 61.043 61.300 -0.148 0.000 1.354 198 I CB 0.340 38.263 38.000 -0.129 0.000 1.413 198 I HN 0.284 nan 8.210 nan 0.000 0.513 199 M N 5.419 125.004 119.600 -0.026 0.000 3.607 199 M HA 0.527 5.007 4.480 0.000 0.000 0.206 199 M C -0.000 176.333 176.300 0.055 0.000 1.314 199 M CA -0.168 55.146 55.300 0.024 0.000 1.526 199 M CB -0.067 32.550 32.600 0.027 0.000 1.101 199 M HN 0.475 nan 8.290 nan 0.000 0.539 200 A N 0.631 123.498 122.820 0.079 0.000 2.252 200 A HA 0.593 4.914 4.320 0.000 0.000 0.309 200 A C 0.938 178.630 177.584 0.180 0.000 1.285 200 A CA -0.782 51.317 52.037 0.103 0.000 0.900 200 A CB 0.562 19.622 19.000 0.099 0.000 1.157 200 A HN 0.668 nan 8.150 nan 0.000 0.536 201 S N 2.511 118.283 115.700 0.121 0.000 2.423 201 S HA -0.031 4.440 4.470 0.000 0.000 0.231 201 S C 0.725 175.390 174.600 0.108 0.000 1.014 201 S CA 0.731 59.021 58.200 0.150 0.000 0.965 201 S CB -0.168 63.081 63.200 0.082 0.000 0.785 201 S HN 0.758 nan 8.310 nan 0.000 0.495 202 N N 0.588 119.231 118.700 -0.094 0.000 2.229 202 N HA 0.307 5.047 4.740 0.000 0.000 0.298 202 N C -2.559 172.631 175.510 -0.532 0.000 1.114 202 N CA -1.731 51.086 53.050 -0.387 0.000 0.776 202 N CB 2.157 40.520 38.487 -0.206 0.000 1.501 202 N HN -0.121 nan 8.380 nan 0.000 0.474 203 P HA -0.090 nan 4.420 nan 0.000 0.218 203 P C 0.534 177.701 177.300 -0.221 0.000 1.148 203 P CA 1.391 64.199 63.100 -0.487 0.000 0.822 203 P CB 0.589 32.029 31.700 -0.434 0.000 0.784 204 E N 0.108 120.188 120.200 -0.200 0.000 2.153 204 E HA -0.159 4.191 4.350 0.000 0.000 0.194 204 E C 1.648 178.199 176.600 -0.082 0.000 0.988 204 E CA 1.023 57.353 56.400 -0.115 0.000 0.811 204 E CB -1.015 28.625 29.700 -0.099 0.000 0.746 204 E HN 0.293 nan 8.360 nan 0.000 0.466 205 D N 0.007 120.355 120.400 -0.087 0.000 2.271 205 D HA -0.151 4.489 4.640 0.000 0.000 0.207 205 D C 1.108 177.391 176.300 -0.029 0.000 0.983 205 D CA 0.912 54.888 54.000 -0.041 0.000 0.878 205 D CB 0.026 40.811 40.800 -0.025 0.000 0.920 205 D HN 0.276 nan 8.370 nan 0.000 0.479 206 L N -0.933 120.262 121.223 -0.047 0.000 2.700 206 L HA 0.298 4.638 4.340 0.000 0.000 0.234 206 L C 1.337 178.182 176.870 -0.040 0.000 1.156 206 L CA -0.019 54.796 54.840 -0.041 0.000 0.946 206 L CB 0.193 42.230 42.059 -0.037 0.000 1.216 206 L HN -0.043 nan 8.230 nan 0.000 0.493 207 G N 1.273 110.048 108.800 -0.041 0.000 2.225 207 G HA2 -0.244 3.716 3.960 0.000 0.000 0.267 207 G HA3 -0.244 3.716 3.960 0.000 0.000 0.267 207 G C 0.155 175.032 174.900 -0.039 0.000 1.024 207 G CA 0.468 45.546 45.100 -0.036 0.000 0.784 207 G HN 0.332 nan 8.290 nan 0.000 0.507 208 V N -4.656 115.229 119.914 -0.049 0.000 3.126 208 V HA 0.960 5.080 4.120 0.000 0.000 0.314 208 V C 0.971 177.026 176.094 -0.064 0.000 1.138 208 V CA -0.071 62.202 62.300 -0.045 0.000 1.034 208 V CB 1.402 33.207 31.823 -0.030 0.000 1.075 208 V HN 1.172 nan 8.190 nan 0.000 0.442 209 A N 0.227 123.015 122.820 -0.053 0.000 2.095 209 A HA 0.382 4.702 4.320 0.000 0.000 0.212 209 A C 0.588 178.132 177.584 -0.066 0.000 1.162 209 A CA 1.274 53.273 52.037 -0.063 0.000 0.753 209 A CB -0.414 18.559 19.000 -0.045 0.000 0.840 209 A HN 1.005 nan 8.150 nan 0.000 0.468 210 D N -2.438 117.941 120.400 -0.034 0.000 2.609 210 D HA 0.545 5.185 4.640 0.000 0.000 0.239 210 D C -1.886 174.452 176.300 0.063 0.000 1.229 210 D CA -0.293 53.715 54.000 0.013 0.000 0.808 210 D CB 1.643 42.457 40.800 0.023 0.000 1.448 210 D HN 0.003 nan 8.370 nan 0.000 0.433 211 L N 1.379 122.704 121.223 0.169 0.000 2.438 211 L HA 0.529 4.869 4.340 0.000 0.000 0.270 211 L C -1.113 175.833 176.870 0.127 0.000 0.972 211 L CA -0.359 54.571 54.840 0.150 0.000 0.831 211 L CB 1.608 43.804 42.059 0.228 0.000 1.273 211 L HN 0.302 nan 8.230 nan 0.000 0.405 212 K N 4.979 125.416 120.400 0.062 0.000 2.164 212 K HA 0.563 4.883 4.320 0.000 0.000 0.258 212 K C -0.945 175.663 176.600 0.015 0.000 0.951 212 K CA -0.830 55.487 56.287 0.049 0.000 0.844 212 K CB 1.611 34.131 32.500 0.033 0.000 1.099 212 K HN 0.527 nan 8.250 nan 0.000 0.435 213 L N 1.779 123.014 121.223 0.020 0.000 2.559 213 L HA -0.024 4.316 4.340 0.000 0.000 0.274 213 L C 1.348 178.211 176.870 -0.012 0.000 1.205 213 L CA 0.890 55.726 54.840 -0.006 0.000 0.907 213 L CB -0.152 41.913 42.059 0.011 0.000 1.153 213 L HN 1.126 nan 8.230 nan 0.000 0.490 214 G N 1.526 110.312 108.800 -0.023 0.000 2.213 214 G HA2 -0.225 3.735 3.960 0.000 0.000 0.236 214 G HA3 -0.225 3.735 3.960 0.000 0.000 0.236 214 G C 0.080 174.968 174.900 -0.019 0.000 0.991 214 G CA -0.290 44.795 45.100 -0.025 0.000 0.629 214 G HN 0.607 nan 8.290 nan 0.000 0.517 215 D N 0.586 120.975 120.400 -0.019 0.000 2.414 215 D HA 0.422 5.062 4.640 0.000 0.000 0.242 215 D C 0.958 177.250 176.300 -0.012 0.000 1.129 215 D CA 0.245 54.237 54.000 -0.014 0.000 0.885 215 D CB 0.740 41.533 40.800 -0.011 0.000 1.198 215 D HN 0.374 nan 8.370 nan 0.000 0.437 216 I N 2.184 122.752 120.570 -0.003 0.000 2.342 216 I HA 0.203 4.373 4.170 0.000 0.000 0.291 216 I C 0.316 176.425 176.117 -0.013 0.000 1.010 216 I CA -0.662 60.637 61.300 -0.002 0.000 1.308 216 I CB 0.996 39.002 38.000 0.010 0.000 1.400 216 I HN 0.070 nan 8.210 nan 0.000 0.488 217 V N 3.022 122.922 119.914 -0.023 0.000 3.074 217 V HA 0.960 5.080 4.120 0.000 0.000 0.314 217 V C -0.248 175.826 176.094 -0.034 0.000 1.117 217 V CA -0.793 61.487 62.300 -0.034 0.000 1.014 217 V CB 1.739 33.529 31.823 -0.054 0.000 1.057 217 V HN 0.743 nan 8.190 nan 0.000 0.438 218 A N 2.819 125.615 122.820 -0.041 0.000 2.324 218 A HA 0.908 5.228 4.320 0.000 0.000 0.330 218 A C -0.575 176.971 177.584 -0.063 0.000 1.165 218 A CA -0.772 51.240 52.037 -0.040 0.000 0.813 218 A CB 0.819 19.797 19.000 -0.037 0.000 1.197 218 A HN 0.904 nan 8.150 nan 0.000 0.484 219 I N 1.985 122.521 120.570 -0.057 0.000 2.382 219 I HA 0.219 4.390 4.170 0.000 0.000 0.286 219 I C -0.174 175.898 176.117 -0.075 0.000 1.002 219 I CA -0.248 60.992 61.300 -0.099 0.000 1.135 219 I CB 1.773 39.722 38.000 -0.084 0.000 1.288 219 I HN 0.716 nan 8.210 nan 0.000 0.448 220 Q N 5.079 124.816 119.800 -0.105 0.000 2.261 220 Q HA 0.198 4.539 4.340 0.000 0.000 0.252 220 Q C -0.467 175.506 176.000 -0.046 0.000 0.915 220 Q CA -0.468 55.297 55.803 -0.063 0.000 0.915 220 Q CB 0.956 29.661 28.738 -0.055 0.000 1.204 220 Q HN 0.524 nan 8.270 nan 0.000 0.421 221 D N 0.890 121.270 120.400 -0.033 0.000 2.981 221 D HA -0.183 4.457 4.640 0.000 0.000 0.223 221 D C -0.835 175.501 176.300 0.059 0.000 1.151 221 D CA 1.161 55.107 54.000 -0.090 0.000 0.827 221 D CB -1.255 39.471 40.800 -0.123 0.000 1.101 221 D HN 0.615 nan 8.370 nan 0.000 0.426 222 H N 0.171 119.213 119.070 -0.046 0.000 2.589 222 H HA 0.342 4.898 4.556 0.000 0.000 0.335 222 H C -0.514 174.809 175.328 -0.008 0.000 1.019 222 H CA -0.882 55.175 56.048 0.015 0.000 1.213 222 H CB 1.624 31.464 29.762 0.131 0.000 1.472 222 H HN -0.076 nan 8.280 nan 0.000 0.508 223 D N 1.993 122.408 120.400 0.025 0.000 2.225 223 D HA 0.078 4.718 4.640 0.000 0.000 0.248 223 D C 0.035 176.308 176.300 -0.045 0.000 1.096 223 D CA -0.296 53.694 54.000 -0.015 0.000 0.863 223 D CB 0.821 41.601 40.800 -0.033 0.000 1.156 223 D HN 0.459 nan 8.370 nan 0.000 0.450 224 N N 2.425 121.095 118.700 -0.051 0.000 2.433 224 N HA 0.051 4.791 4.740 0.000 0.000 0.270 224 N C 0.370 175.783 175.510 -0.160 0.000 1.354 224 N CA -0.065 52.931 53.050 -0.090 0.000 0.889 224 N CB 0.960 39.427 38.487 -0.033 0.000 1.285 224 N HN 0.248 nan 8.380 nan 0.000 0.503 225 S N -0.047 115.523 115.700 -0.217 0.000 2.382 225 S HA -0.043 4.428 4.470 0.000 0.000 0.228 225 S C 0.665 174.723 174.600 -0.904 0.000 1.027 225 S CA 1.419 59.309 58.200 -0.516 0.000 0.991 225 S CB 0.154 63.058 63.200 -0.494 0.000 0.823 225 S HN 0.421 nan 8.310 nan 0.000 0.469 226 Y N -0.052 120.220 120.300 -0.047 0.000 2.888 226 Y HA 0.504 5.054 4.550 0.000 0.000 0.125 226 Y C 1.624 177.488 175.900 -0.061 0.000 0.880 226 Y CA -0.580 57.492 58.100 -0.047 0.000 1.860 226 Y CB -0.831 37.605 38.460 -0.040 0.000 1.224 226 Y HN 0.159 nan 8.280 nan 0.000 0.288 227 G N 0.797 109.653 108.800 0.093 0.000 2.651 227 G HA2 0.402 4.362 3.960 0.000 0.000 0.260 227 G HA3 0.402 4.362 3.960 0.000 0.000 0.260 227 G C -0.971 173.869 174.900 -0.100 0.000 1.216 227 G CA -0.282 44.811 45.100 -0.013 0.000 0.913 227 G HN 0.082 nan 8.290 nan 0.000 0.535 228 V N 0.497 120.304 119.914 -0.178 0.000 2.465 228 V HA 0.576 4.696 4.120 0.000 0.000 0.279 228 V C 1.158 177.005 176.094 -0.412 0.000 1.045 228 V CA 0.907 62.990 62.300 -0.362 0.000 0.938 228 V CB 0.657 32.185 31.823 -0.492 0.000 0.986 228 V HN 1.774 nan 8.190 nan 0.000 0.467 229 G N 3.740 112.248 108.800 -0.487 0.000 2.212 229 G HA2 -0.241 3.720 3.960 0.000 0.000 0.255 229 G HA3 -0.241 3.720 3.960 0.000 0.000 0.255 229 G C 0.004 174.578 174.900 -0.544 0.000 1.062 229 G CA 0.266 45.026 45.100 -0.567 0.000 0.815 229 G HN 0.895 nan 8.290 nan 0.000 0.497 230 K N 0.377 120.575 120.400 -0.336 0.000 2.378 230 K HA 0.399 4.719 4.320 0.000 0.000 0.288 230 K C 0.358 176.851 176.600 -0.179 0.000 1.057 230 K CA -0.812 55.365 56.287 -0.183 0.000 0.971 230 K CB -0.099 32.352 32.500 -0.082 0.000 0.975 230 K HN 0.370 nan 8.250 nan 0.000 0.475 231 Y N 4.649 124.854 120.300 -0.158 0.000 2.569 231 Y HA 0.154 4.704 4.550 0.000 0.000 0.332 231 Y C -0.366 175.556 175.900 0.037 0.000 1.120 231 Y CA 0.259 58.378 58.100 0.032 0.000 1.416 231 Y CB 0.463 38.978 38.460 0.092 0.000 1.210 231 Y HN 0.680 nan 8.280 nan 0.000 0.528 232 R N 5.864 126.025 120.500 -0.565 0.000 2.512 232 R HA 0.258 4.598 4.340 0.000 0.000 0.291 232 R C -1.455 174.519 176.300 -0.543 0.000 1.097 232 R CA -0.968 54.876 56.100 -0.426 0.000 0.940 232 R CB 0.862 31.064 30.300 -0.164 0.000 1.198 232 R HN 0.697 nan 8.270 nan 0.000 0.429 233 K N 2.420 122.527 120.400 -0.488 0.000 2.447 233 K HA 0.211 4.531 4.320 0.000 0.000 0.281 233 K C 0.828 177.338 176.600 -0.149 0.000 1.031 233 K CA 1.805 57.923 56.287 -0.283 0.000 1.019 233 K CB 0.550 33.012 32.500 -0.064 0.000 0.918 233 K HN 0.775 nan 8.250 nan 0.000 0.476 234 G N 1.945 110.678 108.800 -0.112 0.000 2.199 234 G HA2 -0.293 3.667 3.960 0.000 0.000 0.254 234 G HA3 -0.293 3.667 3.960 0.000 0.000 0.254 234 G C 0.198 175.056 174.900 -0.070 0.000 0.982 234 G CA 0.073 45.130 45.100 -0.071 0.000 0.632 234 G HN 0.934 nan 8.290 nan 0.000 0.529 235 A N -0.679 122.085 122.820 -0.093 0.000 2.332 235 A HA 0.823 5.143 4.320 0.000 0.000 0.258 235 A C 0.292 177.853 177.584 -0.039 0.000 1.087 235 A CA 0.457 52.459 52.037 -0.059 0.000 0.802 235 A CB 1.586 20.552 19.000 -0.056 0.000 1.042 235 A HN 1.787 nan 8.150 nan 0.000 0.489 236 V N 0.946 120.847 119.914 -0.022 0.000 2.888 236 V HA 0.710 4.830 4.120 0.000 0.000 0.309 236 V C -0.450 175.648 176.094 0.006 0.000 1.114 236 V CA -0.253 62.040 62.300 -0.011 0.000 0.940 236 V CB 2.396 34.202 31.823 -0.028 0.000 1.021 236 V HN 1.017 nan 8.190 nan 0.000 0.426 237 S N 6.595 122.312 115.700 0.028 0.000 2.536 237 S HA 0.749 5.219 4.470 0.000 0.000 0.298 237 S C -0.944 173.669 174.600 0.021 0.000 1.083 237 S CA -0.587 57.636 58.200 0.039 0.000 0.995 237 S CB 1.587 64.847 63.200 0.101 0.000 1.058 237 S HN 0.642 nan 8.310 nan 0.000 0.488 238 I N 2.095 122.678 120.570 0.021 0.000 2.441 238 I HA 0.703 4.874 4.170 0.000 0.000 0.295 238 I C 0.650 176.783 176.117 0.027 0.000 0.994 238 I CA -0.246 61.063 61.300 0.015 0.000 1.144 238 I CB 1.031 39.042 38.000 0.019 0.000 1.314 238 I HN 0.793 nan 8.210 nan 0.000 0.445 239 G N 4.436 113.243 108.800 0.013 0.000 2.695 239 G HA2 0.668 4.628 3.960 0.000 0.000 0.290 239 G HA3 0.668 4.628 3.960 0.000 0.000 0.290 239 G C -1.732 173.167 174.900 -0.002 0.000 1.410 239 G CA -0.425 44.684 45.100 0.014 0.000 0.844 239 G HN 0.288 nan 8.290 nan 0.000 0.478 240 V N 0.243 120.156 119.914 -0.001 0.000 2.555 240 V HA 0.460 4.580 4.120 0.000 0.000 0.302 240 V C 0.105 176.175 176.094 -0.040 0.000 1.038 240 V CA -0.788 61.505 62.300 -0.011 0.000 0.887 240 V CB 1.687 33.514 31.823 0.007 0.000 0.991 240 V HN 0.582 nan 8.190 nan 0.000 0.434 241 V N 5.447 125.326 119.914 -0.059 0.000 2.508 241 V HA 0.163 4.283 4.120 0.000 0.000 0.281 241 V C 0.919 176.957 176.094 -0.093 0.000 1.041 241 V CA 0.516 62.753 62.300 -0.105 0.000 1.016 241 V CB 1.295 33.057 31.823 -0.102 0.000 0.984 241 V HN 0.861 nan 8.190 nan 0.000 0.478 242 V N 1.428 121.257 119.914 -0.142 0.000 3.562 242 V HA 0.413 4.533 4.120 0.000 0.000 0.270 242 V C 0.262 176.337 176.094 -0.032 0.000 1.418 242 V CA 0.712 62.973 62.300 -0.066 0.000 1.033 242 V CB -0.360 31.459 31.823 -0.006 0.000 0.820 242 V HN 1.024 nan 8.190 nan 0.000 0.441 243 H N -0.507 118.502 119.070 -0.101 0.000 2.990 243 H HA 0.805 5.361 4.556 0.000 0.000 0.343 243 H C -0.220 175.015 175.328 -0.155 0.000 1.270 243 H CA -0.296 55.673 56.048 -0.131 0.000 1.118 243 H CB 0.982 30.624 29.762 -0.200 0.000 1.861 243 H HN 0.230 nan 8.280 nan 0.000 0.544 244 S N 0.997 116.780 115.700 0.139 0.000 2.624 244 S HA 0.616 5.086 4.470 0.000 0.000 0.263 244 S C 0.697 175.272 174.600 -0.041 0.000 1.287 244 S CA -0.446 57.759 58.200 0.008 0.000 0.990 244 S CB 0.359 63.575 63.200 0.027 0.000 0.950 244 S HN 1.109 nan 8.310 nan 0.000 0.561 245 A N 0.153 122.837 122.820 -0.227 0.000 2.475 245 A HA 0.447 4.767 4.320 0.000 0.000 0.239 245 A C 0.340 177.859 177.584 -0.110 0.000 1.087 245 A CA -0.278 51.606 52.037 -0.255 0.000 0.779 245 A CB -0.906 17.867 19.000 -0.378 0.000 1.036 245 A HN 1.010 nan 8.150 nan 0.000 0.506 246 C N -0.720 118.526 119.300 -0.090 0.000 2.802 246 C HA 0.541 5.001 4.460 0.000 0.000 0.307 246 C C 1.658 176.664 174.990 0.027 0.000 1.222 246 C CA 0.020 58.980 59.018 -0.096 0.000 1.580 246 C CB 1.302 28.875 27.740 -0.280 0.000 2.119 246 C HN 1.049 nan 8.230 nan 0.000 0.479 247 V N -0.259 119.685 119.914 0.051 0.000 3.174 247 V HA 0.124 4.244 4.120 0.000 0.000 0.254 247 V C 0.832 176.977 176.094 0.085 0.000 1.120 247 V CA 0.939 63.283 62.300 0.074 0.000 1.114 247 V CB -0.446 31.422 31.823 0.074 0.000 0.756 247 V HN 0.730 nan 8.190 nan 0.000 0.467 248 S N 1.507 117.264 115.700 0.095 0.000 2.603 248 S HA 0.713 5.183 4.470 0.000 0.000 0.268 248 S C 0.547 175.259 174.600 0.187 0.000 1.317 248 S CA 0.070 58.344 58.200 0.124 0.000 1.012 248 S CB 1.147 64.404 63.200 0.095 0.000 0.926 248 S HN 0.989 nan 8.310 nan 0.000 0.539 249 A N 1.049 123.967 122.820 0.163 0.000 2.540 249 A HA 0.466 4.786 4.320 0.000 0.000 0.239 249 A C 1.527 179.228 177.584 0.195 0.000 1.061 249 A CA 0.323 52.450 52.037 0.149 0.000 0.758 249 A CB -1.169 17.895 19.000 0.106 0.000 0.991 249 A HN 1.852 nan 8.150 nan 0.000 0.502 250 G N 1.365 110.233 108.800 0.114 0.000 2.179 250 G HA2 -0.198 3.762 3.960 0.000 0.000 0.260 250 G HA3 -0.198 3.762 3.960 0.000 0.000 0.260 250 G C 0.245 175.090 174.900 -0.092 0.000 0.977 250 G CA 0.604 45.716 45.100 0.021 0.000 0.641 250 G HN 1.070 nan 8.290 nan 0.000 0.533 251 H N -0.011 119.111 119.070 0.086 0.000 2.651 251 H HA 0.685 5.241 4.556 0.000 0.000 0.353 251 H C 0.618 175.951 175.328 0.008 0.000 1.178 251 H CA 0.336 56.427 56.048 0.073 0.000 1.224 251 H CB 1.877 31.696 29.762 0.096 0.000 1.702 251 H HN 0.883 nan 8.280 nan 0.000 0.550 252 G N 0.568 109.414 108.800 0.078 0.000 2.325 252 G HA2 0.126 4.086 3.960 0.000 0.000 0.295 252 G HA3 0.126 4.086 3.960 0.000 0.000 0.295 252 G C -3.181 171.662 174.900 -0.096 0.000 1.274 252 G CA -1.030 44.058 45.100 -0.020 0.000 0.857 252 G HN 0.244 nan 8.290 nan 0.000 0.499 253 P HA 0.329 nan 4.420 nan 0.000 0.264 253 P C 0.579 177.563 177.300 -0.527 0.000 1.193 253 P CA 0.600 63.453 63.100 -0.412 0.000 0.763 253 P CB 0.768 32.257 31.700 -0.352 0.000 0.810 254 G N 2.126 110.268 108.800 -1.097 0.000 2.476 254 G HA2 0.468 4.428 3.960 0.000 0.000 0.269 254 G HA3 0.468 4.428 3.960 0.000 0.000 0.269 254 G C -0.968 173.720 174.900 -0.354 0.000 1.195 254 G CA -0.297 44.398 45.100 -0.676 0.000 0.843 254 G HN 0.365 nan 8.290 nan 0.000 0.545 255 V N 1.563 121.368 119.914 -0.182 0.000 2.531 255 V HA 0.346 4.466 4.120 0.000 0.000 0.301 255 V C -0.208 175.905 176.094 0.032 0.000 1.034 255 V CA -0.704 61.529 62.300 -0.111 0.000 0.865 255 V CB 1.866 33.574 31.823 -0.191 0.000 0.995 255 V HN 0.537 nan 8.190 nan 0.000 0.424 256 V N 5.476 125.415 119.914 0.042 0.000 2.370 256 V HA 0.342 4.462 4.120 0.000 0.000 0.279 256 V C 0.146 176.286 176.094 0.078 0.000 1.029 256 V CA -0.574 61.778 62.300 0.087 0.000 0.870 256 V CB 1.811 33.675 31.823 0.069 0.000 0.984 256 V HN 0.640 nan 8.190 nan 0.000 0.451 257 V N 6.863 126.841 119.914 0.106 0.000 2.572 257 V HA 0.142 4.262 4.120 0.000 0.000 0.291 257 V C 1.132 177.248 176.094 0.036 0.000 1.039 257 V CA 0.409 62.758 62.300 0.083 0.000 1.055 257 V CB 1.009 32.890 31.823 0.096 0.000 0.969 257 V HN 0.897 nan 8.190 nan 0.000 0.482 258 I N 1.517 122.104 120.570 0.030 0.000 4.181 258 I HA 0.489 4.659 4.170 0.000 0.000 0.331 258 I C 0.388 176.505 176.117 0.000 0.000 1.312 258 I CA 0.423 61.732 61.300 0.015 0.000 1.146 258 I CB 0.476 38.506 38.000 0.050 0.000 1.074 258 I HN 0.582 nan 8.210 nan 0.000 0.402 259 M N 1.072 120.677 119.600 0.008 0.000 2.365 259 M HA 0.459 4.939 4.480 0.000 0.000 0.288 259 M C -1.610 174.683 176.300 -0.011 0.000 1.152 259 M CA -0.130 55.168 55.300 -0.002 0.000 0.948 259 M CB 2.446 35.075 32.600 0.048 0.000 1.729 259 M HN 0.037 nan 8.290 nan 0.000 0.487 260 T N 2.491 117.023 114.554 -0.037 0.000 2.923 260 T HA 0.955 5.305 4.350 0.000 0.000 0.311 260 T C -0.702 173.972 174.700 -0.043 0.000 1.183 260 T CA 0.445 62.524 62.100 -0.034 0.000 1.020 260 T CB 1.932 70.773 68.868 -0.046 0.000 1.165 260 T HN 1.117 nan 8.240 nan 0.000 0.482 261 G N 2.405 111.186 108.800 -0.033 0.000 2.392 261 G HA2 0.386 4.346 3.960 0.000 0.000 0.260 261 G HA3 0.386 4.346 3.960 0.000 0.000 0.260 261 G C -1.827 173.056 174.900 -0.028 0.000 1.226 261 G CA -0.533 44.548 45.100 -0.030 0.000 0.913 261 G HN 0.799 nan 8.290 nan 0.000 0.483 262 D N -0.345 120.039 120.400 -0.027 0.000 2.193 262 D HA 0.406 5.046 4.640 0.000 0.000 0.249 262 D C 1.689 177.966 176.300 -0.038 0.000 1.034 262 D CA 0.080 54.063 54.000 -0.029 0.000 0.902 262 D CB 1.495 42.283 40.800 -0.020 0.000 1.182 262 D HN 0.549 nan 8.370 nan 0.000 0.436 263 E N 0.973 121.149 120.200 -0.040 0.000 2.265 263 E HA -0.219 4.131 4.350 0.000 0.000 0.196 263 E C 1.267 177.836 176.600 -0.051 0.000 0.996 263 E CA 1.126 57.498 56.400 -0.046 0.000 0.832 263 E CB -0.187 29.489 29.700 -0.040 0.000 0.756 263 E HN 0.347 nan 8.360 nan 0.000 0.491 264 S N 0.458 116.135 115.700 -0.040 0.000 2.481 264 S HA -0.021 4.449 4.470 0.000 0.000 0.231 264 S C 1.699 176.271 174.600 -0.046 0.000 0.996 264 S CA 0.397 58.575 58.200 -0.037 0.000 0.942 264 S CB 0.112 63.300 63.200 -0.019 0.000 0.768 264 S HN 0.160 nan 8.310 nan 0.000 0.520 265 K N 0.392 120.761 120.400 -0.051 0.000 2.350 265 K HA 0.412 4.732 4.320 0.000 0.000 0.196 265 K C 0.309 176.839 176.600 -0.117 0.000 1.084 265 K CA 0.210 56.458 56.287 -0.065 0.000 0.967 265 K CB 0.321 32.803 32.500 -0.030 0.000 0.950 265 K HN 0.421 nan 8.250 nan 0.000 0.512 266 I N 2.907 123.415 120.570 -0.103 0.000 2.339 266 I HA 0.230 4.400 4.170 0.000 0.000 0.290 266 I C -0.418 175.623 176.117 -0.127 0.000 0.994 266 I CA -0.505 60.727 61.300 -0.114 0.000 1.191 266 I CB 1.097 39.054 38.000 -0.071 0.000 1.343 266 I HN -0.182 nan 8.210 nan 0.000 0.458 267 L N 8.654 129.769 121.223 -0.181 0.000 2.356 267 L HA 0.415 4.755 4.340 0.000 0.000 0.264 267 L C -2.417 174.389 176.870 -0.106 0.000 1.029 267 L CA -1.852 52.876 54.840 -0.185 0.000 0.897 267 L CB 0.978 42.812 42.059 -0.374 0.000 1.256 267 L HN 0.267 nan 8.230 nan 0.000 0.444 268 P HA 0.137 nan 4.420 nan 0.000 0.271 268 P C -0.789 176.507 177.300 -0.006 0.000 1.216 268 P CA -0.026 63.056 63.100 -0.029 0.000 0.776 268 P CB 0.785 32.467 31.700 -0.030 0.000 0.881 269 E N 0.901 121.107 120.200 0.011 0.000 2.220 269 E HA 0.148 4.498 4.350 0.000 0.000 0.256 269 E C -0.729 175.876 176.600 0.008 0.000 0.881 269 E CA -0.571 55.843 56.400 0.023 0.000 0.766 269 E CB 1.047 30.782 29.700 0.059 0.000 1.187 269 E HN 0.392 nan 8.360 nan 0.000 0.419 270 E N 3.460 123.660 120.200 0.002 0.000 2.265 270 E HA 0.194 4.544 4.350 0.000 0.000 0.272 270 E C -0.446 176.153 176.600 -0.003 0.000 1.067 270 E CA -0.412 55.985 56.400 -0.005 0.000 0.900 270 E CB 0.518 30.213 29.700 -0.009 0.000 1.017 270 E HN 0.302 nan 8.360 nan 0.000 0.431 271 V N 1.247 121.159 119.914 -0.004 0.000 3.164 271 V HA 0.406 4.526 4.120 0.000 0.000 0.313 271 V C 0.537 176.627 176.094 -0.007 0.000 1.188 271 V CA -0.605 61.692 62.300 -0.005 0.000 1.058 271 V CB 1.691 33.512 31.823 -0.002 0.000 1.110 271 V HN 0.662 nan 8.190 nan 0.000 0.453 272 E N 0.229 120.424 120.200 -0.008 0.000 2.072 272 E HA 0.097 4.447 4.350 0.000 0.000 0.190 272 E C 0.986 177.579 176.600 -0.012 0.000 0.982 272 E CA 1.308 57.701 56.400 -0.011 0.000 0.803 272 E CB 0.053 29.746 29.700 -0.012 0.000 0.755 272 E HN 0.636 nan 8.360 nan 0.000 0.453 273 R N -0.360 120.133 120.500 -0.012 0.000 2.564 273 R HA 0.655 4.995 4.340 0.000 0.000 0.284 273 R C -1.892 174.403 176.300 -0.008 0.000 1.031 273 R CA -0.426 55.664 56.100 -0.018 0.000 0.904 273 R CB 1.748 32.029 30.300 -0.031 0.000 1.199 273 R HN 0.048 nan 8.270 nan 0.000 0.443 274 A N 4.454 127.269 122.820 -0.007 0.000 2.768 274 A HA 0.346 4.667 4.320 0.000 0.000 0.298 274 A C -1.689 175.900 177.584 0.008 0.000 1.159 274 A CA -0.717 51.331 52.037 0.018 0.000 0.783 274 A CB 0.840 19.852 19.000 0.020 0.000 1.333 274 A HN 0.668 nan 8.150 nan 0.000 0.412 275 N N 2.557 121.246 118.700 -0.019 0.000 2.397 275 N HA 0.256 4.996 4.740 0.000 0.000 0.291 275 N C 0.828 176.275 175.510 -0.104 0.000 1.065 275 N CA -0.401 52.615 53.050 -0.057 0.000 0.884 275 N CB 1.752 40.184 38.487 -0.092 0.000 1.551 275 N HN 0.666 nan 8.380 nan 0.000 0.487 276 I N 1.240 121.800 120.570 -0.015 0.000 2.567 276 I HA -0.142 4.028 4.170 0.000 0.000 0.257 276 I C 1.752 177.786 176.117 -0.138 0.000 1.184 276 I CA 1.242 62.564 61.300 0.037 0.000 1.451 276 I CB -0.169 37.862 38.000 0.051 0.000 1.089 276 I HN 0.404 nan 8.210 nan 0.000 0.441 277 S N 0.998 116.579 115.700 -0.197 0.000 2.419 277 S HA -0.197 4.273 4.470 0.000 0.000 0.233 277 S C 1.459 175.862 174.600 -0.329 0.000 1.016 277 S CA 1.308 59.358 58.200 -0.251 0.000 0.974 277 S CB -0.685 62.393 63.200 -0.204 0.000 0.786 277 S HN 0.517 nan 8.310 nan 0.000 0.492 278 D N 0.906 121.006 120.400 -0.500 0.000 2.309 278 D HA -0.058 4.582 4.640 0.000 0.000 0.212 278 D C 0.401 176.310 176.300 -0.653 0.000 0.968 278 D CA 1.006 54.629 54.000 -0.629 0.000 0.882 278 D CB -0.256 40.045 40.800 -0.831 0.000 0.918 278 D HN 0.716 nan 8.370 nan 0.000 0.503 279 Y N -0.778 119.436 120.300 -0.143 0.000 2.660 279 Y HA 0.371 4.921 4.550 0.000 0.000 0.254 279 Y C 1.588 177.320 175.900 -0.279 0.000 1.176 279 Y CA -0.209 57.790 58.100 -0.169 0.000 1.195 279 Y CB 0.276 38.644 38.460 -0.153 0.000 1.190 279 Y HN -0.141 nan 8.280 nan 0.000 0.535 280 L N -2.357 118.725 121.223 -0.235 0.000 2.598 280 L HA 0.207 4.547 4.340 0.000 0.000 0.205 280 L C 0.719 177.484 176.870 -0.175 0.000 1.054 280 L CA -0.076 54.485 54.840 -0.465 0.000 0.934 280 L CB -0.149 41.577 42.059 -0.555 0.000 1.704 280 L HN -0.204 nan 8.230 nan 0.000 0.491 281 V N 0.000 119.815 119.914 -0.164 0.000 2.409 281 V HA 0.000 4.120 4.120 0.000 0.000 0.244 281 V CA 0.000 62.268 62.300 -0.053 0.000 1.235 281 V CB 0.000 31.708 31.823 -0.192 0.000 1.184 281 V HN 0.000 nan 8.190 nan 0.000 0.556