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 1bto_1_D DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.586 174.600 -0.024 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 2 T N 1.110 115.644 114.554 -0.034 0.000 3.060 2 T HA 0.666 5.016 4.350 -0.001 0.000 0.249 2 T C 0.802 175.465 174.700 -0.062 0.000 1.079 2 T CA 0.610 62.670 62.100 -0.066 0.000 1.013 2 T CB 0.120 68.917 68.868 -0.118 0.000 0.975 2 T HN 0.872 nan 8.240 nan 0.000 0.518 3 A N 1.124 123.920 122.820 -0.040 0.000 2.567 3 A HA 0.478 4.797 4.320 -0.001 0.000 0.240 3 A C 1.787 179.348 177.584 -0.038 0.000 1.053 3 A CA 0.400 52.416 52.037 -0.035 0.000 0.755 3 A CB -1.148 17.838 19.000 -0.023 0.000 0.978 3 A HN 1.447 nan 8.150 nan 0.000 0.507 4 G N 1.780 110.556 108.800 -0.041 0.000 2.184 4 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.264 4 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.264 4 G C 0.231 175.106 174.900 -0.042 0.000 0.975 4 G CA 1.032 46.109 45.100 -0.039 0.000 0.642 4 G HN 0.889 nan 8.290 nan 0.000 0.536 5 K N -0.264 120.104 120.400 -0.053 0.000 2.281 5 K HA 0.634 4.953 4.320 -0.001 0.000 0.242 5 K C 0.351 176.909 176.600 -0.069 0.000 0.971 5 K CA -1.039 55.215 56.287 -0.054 0.000 0.834 5 K CB 2.670 35.139 32.500 -0.053 0.000 1.181 5 K HN 0.005 nan 8.250 nan 0.000 0.435 6 V N 2.997 122.877 119.914 -0.057 0.000 2.673 6 V HA 0.016 4.135 4.120 -0.001 0.000 0.303 6 V C 0.341 176.384 176.094 -0.086 0.000 1.046 6 V CA 0.397 62.662 62.300 -0.059 0.000 1.126 6 V CB -0.001 31.803 31.823 -0.032 0.000 0.934 6 V HN 0.533 nan 8.190 nan 0.000 0.487 7 I N 5.324 125.823 120.570 -0.118 0.000 2.377 7 I HA 0.396 4.565 4.170 -0.001 0.000 0.293 7 I C 0.160 176.229 176.117 -0.079 0.000 0.987 7 I CA -0.576 60.618 61.300 -0.177 0.000 1.185 7 I CB 1.486 39.233 38.000 -0.422 0.000 1.341 7 I HN 0.524 nan 8.210 nan 0.000 0.455 8 K N 5.973 126.347 120.400 -0.044 0.000 2.240 8 K HA 0.586 4.905 4.320 -0.001 0.000 0.271 8 K C -0.848 175.787 176.600 0.058 0.000 1.018 8 K CA -0.459 55.843 56.287 0.025 0.000 0.874 8 K CB 1.385 33.903 32.500 0.031 0.000 1.098 8 K HN 0.787 nan 8.250 nan 0.000 0.458 9 C N 0.010 119.383 119.300 0.121 0.000 3.336 9 C HA 0.506 4.965 4.460 -0.001 0.000 0.339 9 C C -1.171 173.939 174.990 0.200 0.000 1.468 9 C CA -1.333 57.796 59.018 0.186 0.000 1.287 9 C CB 0.974 28.893 27.740 0.299 0.000 1.682 9 C HN 0.705 nan 8.230 nan 0.000 0.451 10 K N 0.978 121.522 120.400 0.240 0.000 2.174 10 K HA 0.732 5.051 4.320 -0.001 0.000 0.275 10 K C -0.208 176.594 176.600 0.336 0.000 1.015 10 K CA 0.200 56.651 56.287 0.274 0.000 0.933 10 K CB 1.675 34.367 32.500 0.321 0.000 1.025 10 K HN 1.058 nan 8.250 nan 0.000 0.463 11 A N 1.004 124.007 122.820 0.305 0.000 2.572 11 A HA 0.673 4.992 4.320 -0.001 0.000 0.295 11 A C -1.487 176.264 177.584 0.279 0.000 1.072 11 A CA -0.829 51.406 52.037 0.329 0.000 0.691 11 A CB 1.687 20.739 19.000 0.087 0.000 1.291 11 A HN 0.672 nan 8.150 nan 0.000 0.404 12 A N 1.168 124.191 122.820 0.338 0.000 2.316 12 A HA 0.576 4.895 4.320 -0.001 0.000 0.311 12 A C -0.286 177.373 177.584 0.125 0.000 1.339 12 A CA -0.240 51.873 52.037 0.126 0.000 0.960 12 A CB -0.364 18.585 19.000 -0.083 0.000 1.152 12 A HN 1.126 nan 8.150 nan 0.000 0.547 13 V N 3.498 123.430 119.914 0.031 0.000 2.481 13 V HA 0.319 4.438 4.120 -0.001 0.000 0.286 13 V C -0.155 175.842 176.094 -0.161 0.000 1.042 13 V CA -0.491 61.687 62.300 -0.203 0.000 0.928 13 V CB 1.455 32.951 31.823 -0.544 0.000 0.986 13 V HN 0.770 nan 8.190 nan 0.000 0.462 14 L N 4.270 125.363 121.223 -0.217 0.000 2.283 14 L HA 0.434 4.773 4.340 -0.001 0.000 0.281 14 L C -0.065 176.652 176.870 -0.255 0.000 1.033 14 L CA 0.252 54.950 54.840 -0.235 0.000 0.848 14 L CB 0.819 42.727 42.059 -0.251 0.000 1.226 14 L HN 0.730 nan 8.230 nan 0.000 0.429 15 W N 2.986 124.243 121.300 -0.073 0.000 2.576 15 W HA 0.147 4.806 4.660 -0.001 0.000 0.270 15 W C 0.575 177.064 176.519 -0.049 0.000 1.255 15 W CA 0.243 57.564 57.345 -0.040 0.000 1.314 15 W CB 0.375 29.814 29.460 -0.035 0.000 1.101 15 W HN 0.585 nan 8.180 nan 0.000 0.595 16 E N -0.720 119.548 120.200 0.114 0.000 2.388 16 E HA 0.130 4.479 4.350 -0.001 0.000 0.280 16 E C -1.084 175.487 176.600 -0.048 0.000 1.019 16 E CA -0.903 55.520 56.400 0.039 0.000 0.806 16 E CB 1.050 30.787 29.700 0.062 0.000 1.246 16 E HN -0.074 nan 8.360 nan 0.000 0.443 17 E N 1.177 121.346 120.200 -0.050 0.000 2.437 17 E HA -0.061 4.288 4.350 -0.001 0.000 0.263 17 E C -0.575 175.973 176.600 -0.087 0.000 1.030 17 E CA 0.556 56.909 56.400 -0.078 0.000 0.934 17 E CB 0.338 30.009 29.700 -0.048 0.000 0.943 17 E HN 0.586 nan 8.360 nan 0.000 0.444 18 K N 0.833 121.167 120.400 -0.110 0.000 3.069 18 K HA -0.176 4.143 4.320 -0.001 0.000 0.267 18 K C -0.821 175.710 176.600 -0.114 0.000 1.082 18 K CA 0.763 56.991 56.287 -0.097 0.000 0.782 18 K CB -0.584 31.884 32.500 -0.053 0.000 1.230 18 K HN 0.341 nan 8.250 nan 0.000 0.488 19 K N -0.317 119.983 120.400 -0.168 0.000 2.395 19 K HA 0.471 4.790 4.320 -0.001 0.000 0.247 19 K C -2.589 173.852 176.600 -0.265 0.000 0.973 19 K CA -2.343 53.851 56.287 -0.155 0.000 0.828 19 K CB 1.190 33.630 32.500 -0.100 0.000 1.272 19 K HN -0.253 nan 8.250 nan 0.000 0.439 20 P HA 0.088 nan 4.420 nan 0.000 0.269 20 P C -0.383 176.752 177.300 -0.274 0.000 1.217 20 P CA -0.030 62.944 63.100 -0.210 0.000 0.783 20 P CB 0.213 31.866 31.700 -0.078 0.000 0.898 21 F N -0.181 119.657 119.950 -0.187 0.000 2.459 21 F HA 0.198 4.724 4.527 -0.002 0.000 0.346 21 F C 1.450 177.200 175.800 -0.083 0.000 1.128 21 F CA 0.544 58.444 58.000 -0.166 0.000 1.268 21 F CB 0.370 39.211 39.000 -0.265 0.000 1.161 21 F HN 0.090 nan 8.300 nan 0.000 0.583 22 S N 4.347 120.152 115.700 0.175 0.000 2.498 22 S HA 0.448 4.917 4.470 -0.001 0.000 0.324 22 S C -0.512 174.165 174.600 0.129 0.000 1.071 22 S CA -0.890 57.411 58.200 0.168 0.000 1.113 22 S CB -0.148 63.244 63.200 0.321 0.000 0.976 22 S HN 0.387 nan 8.310 nan 0.000 0.462 23 I N 5.701 126.300 120.570 0.048 0.000 2.483 23 I HA 0.231 4.400 4.170 -0.001 0.000 0.291 23 I C 0.681 176.851 176.117 0.089 0.000 1.112 23 I CA 0.560 61.869 61.300 0.015 0.000 1.350 23 I CB -0.439 37.510 38.000 -0.084 0.000 1.419 23 I HN 0.699 nan 8.210 nan 0.000 0.523 24 E N 4.952 125.231 120.200 0.132 0.000 2.378 24 E HA 0.330 4.679 4.350 -0.001 0.000 0.265 24 E C -0.741 175.948 176.600 0.149 0.000 0.932 24 E CA -0.902 55.591 56.400 0.155 0.000 0.795 24 E CB 2.262 32.093 29.700 0.218 0.000 1.296 24 E HN 0.450 nan 8.360 nan 0.000 0.438 25 E N 1.570 121.853 120.200 0.138 0.000 2.259 25 E HA 0.294 4.643 4.350 -0.001 0.000 0.281 25 E C -0.618 176.061 176.600 0.133 0.000 1.037 25 E CA -0.503 55.974 56.400 0.130 0.000 0.854 25 E CB 0.912 30.676 29.700 0.106 0.000 1.051 25 E HN 0.339 nan 8.360 nan 0.000 0.409 26 V N 0.901 120.896 119.914 0.136 0.000 3.046 26 V HA 0.581 4.700 4.120 -0.001 0.000 0.316 26 V C -0.670 175.507 176.094 0.137 0.000 1.104 26 V CA -1.007 61.376 62.300 0.138 0.000 1.006 26 V CB 1.841 33.746 31.823 0.138 0.000 1.058 26 V HN 0.695 nan 8.190 nan 0.000 0.440 27 E N 0.905 121.187 120.200 0.136 0.000 2.151 27 E HA 0.622 4.972 4.350 -0.001 0.000 0.275 27 E C -1.349 175.324 176.600 0.122 0.000 0.936 27 E CA -0.703 55.758 56.400 0.101 0.000 0.777 27 E CB 2.233 31.973 29.700 0.068 0.000 1.108 27 E HN 0.604 nan 8.360 nan 0.000 0.401 28 V N 2.857 122.816 119.914 0.075 0.000 2.328 28 V HA 0.394 4.513 4.120 -0.001 0.000 0.278 28 V C 0.360 176.415 176.094 -0.064 0.000 1.021 28 V CA -0.768 61.535 62.300 0.005 0.000 0.838 28 V CB 1.016 32.869 31.823 0.050 0.000 0.999 28 V HN 0.811 nan 8.190 nan 0.000 0.447 29 A N 8.602 131.370 122.820 -0.087 0.000 2.425 29 A HA 0.579 4.898 4.320 -0.001 0.000 0.242 29 A C -2.024 175.509 177.584 -0.084 0.000 1.077 29 A CA -0.954 51.039 52.037 -0.073 0.000 0.781 29 A CB -0.182 18.781 19.000 -0.062 0.000 1.020 29 A HN 0.651 nan 8.150 nan 0.000 0.494 30 P HA 0.197 nan 4.420 nan 0.000 0.272 30 P C -2.684 174.580 177.300 -0.060 0.000 1.223 30 P CA -1.220 61.843 63.100 -0.063 0.000 0.784 30 P CB -0.417 31.251 31.700 -0.054 0.000 0.923 31 P HA 0.126 nan 4.420 nan 0.000 0.267 31 P C 0.029 177.297 177.300 -0.053 0.000 1.205 31 P CA 0.375 63.444 63.100 -0.052 0.000 0.765 31 P CB 0.697 32.373 31.700 -0.041 0.000 0.828 32 K N 1.734 122.103 120.400 -0.053 0.000 2.440 32 K HA 0.510 4.829 4.320 -0.001 0.000 0.252 32 K C 0.561 177.122 176.600 -0.065 0.000 1.044 32 K CA -0.772 55.483 56.287 -0.052 0.000 0.962 32 K CB 0.238 32.713 32.500 -0.042 0.000 1.269 32 K HN 0.469 nan 8.250 nan 0.000 0.505 33 A N 0.767 123.541 122.820 -0.078 0.000 2.540 33 A HA 0.015 4.334 4.320 -0.001 0.000 0.239 33 A C -0.516 176.994 177.584 -0.124 0.000 1.061 33 A CA 0.443 52.379 52.037 -0.169 0.000 0.758 33 A CB -0.831 18.074 19.000 -0.158 0.000 0.991 33 A HN 0.914 nan 8.150 nan 0.000 0.502 34 H N -0.622 118.431 119.070 -0.029 0.000 2.820 34 H HA -0.152 4.403 4.556 -0.001 0.000 0.295 34 H C -0.151 175.155 175.328 -0.036 0.000 1.187 34 H CA 1.405 57.435 56.048 -0.030 0.000 1.144 34 H CB -1.501 28.242 29.762 -0.031 0.000 1.354 34 H HN 0.845 nan 8.280 nan 0.000 0.395 35 E N -0.042 120.163 120.200 0.009 0.000 2.277 35 E HA 0.653 5.002 4.350 -0.001 0.000 0.266 35 E C -0.607 175.984 176.600 -0.015 0.000 0.901 35 E CA -1.104 55.291 56.400 -0.009 0.000 0.782 35 E CB 3.140 32.821 29.700 -0.032 0.000 1.228 35 E HN -0.009 nan 8.360 nan 0.000 0.424 36 V N 2.004 121.911 119.914 -0.012 0.000 2.577 36 V HA 0.378 4.497 4.120 -0.001 0.000 0.303 36 V C -0.478 175.615 176.094 -0.002 0.000 1.042 36 V CA -0.771 61.525 62.300 -0.007 0.000 0.872 36 V CB 1.745 33.567 31.823 -0.002 0.000 0.998 36 V HN 0.548 nan 8.190 nan 0.000 0.423 37 R N 4.545 125.049 120.500 0.006 0.000 2.312 37 R HA 0.752 5.091 4.340 -0.001 0.000 0.311 37 R C -1.237 175.096 176.300 0.056 0.000 1.004 37 R CA -0.395 55.725 56.100 0.032 0.000 0.902 37 R CB 1.004 31.322 30.300 0.030 0.000 1.073 37 R HN 0.711 nan 8.270 nan 0.000 0.457 38 I N 3.467 124.071 120.570 0.056 0.000 2.474 38 I HA 0.289 4.458 4.170 -0.001 0.000 0.294 38 I C -0.236 175.827 176.117 -0.091 0.000 1.005 38 I CA -0.840 60.456 61.300 -0.007 0.000 1.113 38 I CB 2.042 40.013 38.000 -0.049 0.000 1.289 38 I HN 0.461 nan 8.210 nan 0.000 0.436 39 K N 6.325 126.603 120.400 -0.203 0.000 2.267 39 K HA 0.365 4.684 4.320 -0.001 0.000 0.282 39 K C -0.539 175.759 176.600 -0.504 0.000 1.078 39 K CA -0.740 55.195 56.287 -0.587 0.000 0.903 39 K CB 0.816 33.064 32.500 -0.419 0.000 1.111 39 K HN 0.475 nan 8.250 nan 0.000 0.475 40 M N 4.082 123.254 119.600 -0.712 0.000 2.245 40 M HA -0.016 4.463 4.480 -0.001 0.000 0.344 40 M C 0.261 176.207 176.300 -0.590 0.000 1.170 40 M CA 0.408 55.251 55.300 -0.761 0.000 1.135 40 M CB 1.329 33.071 32.600 -1.431 0.000 1.574 40 M HN 0.518 nan 8.290 nan 0.000 0.452 41 V N 2.380 122.143 119.914 -0.251 0.000 3.219 41 V HA 0.552 4.672 4.120 -0.001 0.000 0.240 41 V C 0.119 176.342 176.094 0.216 0.000 1.222 41 V CA 0.704 63.003 62.300 -0.003 0.000 1.181 41 V CB 0.340 32.151 31.823 -0.019 0.000 0.941 41 V HN 0.899 nan 8.190 nan 0.000 0.471 42 A N -0.886 122.042 122.820 0.179 0.000 2.547 42 A HA 0.736 5.055 4.320 -0.001 0.000 0.297 42 A C -0.748 176.975 177.584 0.232 0.000 1.056 42 A CA -0.121 52.058 52.037 0.238 0.000 0.688 42 A CB 2.070 21.136 19.000 0.110 0.000 1.282 42 A HN 0.017 nan 8.150 nan 0.000 0.400 43 T N 0.544 115.265 114.554 0.277 0.000 3.032 43 T HA 0.628 4.977 4.350 -0.001 0.000 0.312 43 T C 0.161 174.973 174.700 0.187 0.000 1.078 43 T CA 0.361 62.612 62.100 0.250 0.000 1.028 43 T CB 1.091 70.208 68.868 0.416 0.000 1.091 43 T HN 1.680 nan 8.240 nan 0.000 0.457 44 G N 3.122 111.989 108.800 0.111 0.000 2.476 44 G HA2 0.608 4.567 3.960 -0.001 0.000 0.286 44 G HA3 0.608 4.567 3.960 -0.001 0.000 0.286 44 G C -0.324 174.625 174.900 0.081 0.000 1.177 44 G CA -0.665 44.471 45.100 0.060 0.000 0.870 44 G HN 0.841 nan 8.290 nan 0.000 0.528 45 I N 1.088 121.643 120.570 -0.025 0.000 2.291 45 I HA 0.177 4.346 4.170 -0.001 0.000 0.290 45 I C 0.382 176.425 176.117 -0.123 0.000 1.050 45 I CA -0.381 60.838 61.300 -0.135 0.000 1.245 45 I CB 0.843 38.552 38.000 -0.485 0.000 1.405 45 I HN 0.357 nan 8.210 nan 0.000 0.478 46 C N 6.437 125.726 119.300 -0.019 0.000 2.370 46 C HA 0.368 4.827 4.460 -0.001 0.000 0.354 46 C C 2.013 177.019 174.990 0.026 0.000 1.218 46 C CA -0.628 58.407 59.018 0.028 0.000 2.154 46 C CB 1.350 29.158 27.740 0.113 0.000 2.391 46 C HN 0.943 nan 8.230 nan 0.000 0.540 47 R N 2.238 122.716 120.500 -0.036 0.000 2.139 47 R HA -0.076 4.263 4.340 -0.001 0.000 0.243 47 R C 2.116 178.227 176.300 -0.314 0.000 1.145 47 R CA 2.411 58.411 56.100 -0.167 0.000 0.976 47 R CB -0.733 29.456 30.300 -0.185 0.000 0.866 47 R HN 0.844 nan 8.270 nan 0.000 0.449 48 S N 0.649 116.298 115.700 -0.086 0.000 2.419 48 S HA -0.101 4.368 4.470 -0.001 0.000 0.233 48 S C 1.109 175.814 174.600 0.175 0.000 1.016 48 S CA 1.314 59.532 58.200 0.029 0.000 0.974 48 S CB -0.227 62.996 63.200 0.039 0.000 0.786 48 S HN 0.444 nan 8.310 nan 0.000 0.492 49 D N 1.144 121.738 120.400 0.324 0.000 2.144 49 D HA -0.101 4.538 4.640 -0.001 0.000 0.200 49 D C 1.576 178.149 176.300 0.455 0.000 0.978 49 D CA 1.020 55.275 54.000 0.424 0.000 0.833 49 D CB -0.358 40.873 40.800 0.717 0.000 0.961 49 D HN 0.376 nan 8.370 nan 0.000 0.470 50 D N -0.144 120.543 120.400 0.478 0.000 2.219 50 D HA -0.161 4.478 4.640 -0.001 0.000 0.205 50 D C 1.812 178.235 176.300 0.205 0.000 0.970 50 D CA 0.907 55.140 54.000 0.388 0.000 0.851 50 D CB 0.115 41.094 40.800 0.298 0.000 0.943 50 D HN 0.123 nan 8.370 nan 0.000 0.488 51 H N -0.603 118.555 119.070 0.147 0.000 2.421 51 H HA -0.033 4.522 4.556 -0.002 0.000 0.298 51 H C 2.255 177.595 175.328 0.019 0.000 1.087 51 H CA 0.895 56.986 56.048 0.073 0.000 1.330 51 H CB -0.440 29.364 29.762 0.070 0.000 1.388 51 H HN 0.130 nan 8.280 nan 0.000 0.526 52 V N 0.274 120.251 119.914 0.105 0.000 2.358 52 V HA -0.183 3.936 4.120 -0.001 0.000 0.246 52 V C 2.678 178.732 176.094 -0.066 0.000 1.047 52 V CA 1.263 63.531 62.300 -0.054 0.000 1.035 52 V CB -0.608 31.056 31.823 -0.265 0.000 0.658 52 V HN 0.196 nan 8.190 nan 0.000 0.452 53 V N 0.942 120.818 119.914 -0.063 0.000 2.358 53 V HA -0.188 3.931 4.120 -0.001 0.000 0.246 53 V C 2.576 178.627 176.094 -0.071 0.000 1.047 53 V CA 2.202 64.408 62.300 -0.156 0.000 1.035 53 V CB -0.746 30.933 31.823 -0.240 0.000 0.658 53 V HN 0.750 nan 8.190 nan 0.000 0.452 54 S N -0.223 115.486 115.700 0.014 0.000 2.522 54 S HA 0.212 4.681 4.470 -0.001 0.000 0.227 54 S C 1.698 176.307 174.600 0.016 0.000 0.986 54 S CA 0.947 59.165 58.200 0.030 0.000 0.929 54 S CB 0.470 63.725 63.200 0.091 0.000 0.769 54 S HN 1.183 nan 8.310 nan 0.000 0.529 55 G N 0.061 108.866 108.800 0.009 0.000 2.175 55 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.244 55 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.244 55 G C 0.817 175.712 174.900 -0.009 0.000 0.982 55 G CA 0.519 45.615 45.100 -0.006 0.000 0.641 55 G HN 0.476 nan 8.290 nan 0.000 0.527 56 T N -0.336 114.214 114.554 -0.006 0.000 2.708 56 T HA 0.069 4.418 4.350 -0.001 0.000 0.266 56 T C 0.883 175.532 174.700 -0.084 0.000 1.037 56 T CA 1.563 63.609 62.100 -0.089 0.000 1.146 56 T CB -0.003 68.729 68.868 -0.226 0.000 0.865 56 T HN 0.414 nan 8.240 nan 0.000 0.435 57 L N 2.386 123.608 121.223 -0.002 0.000 2.280 57 L HA 0.495 4.834 4.340 -0.001 0.000 0.287 57 L C -0.903 175.987 176.870 0.034 0.000 1.023 57 L CA -0.615 54.248 54.840 0.038 0.000 0.819 57 L CB 1.187 43.326 42.059 0.133 0.000 1.212 57 L HN -0.128 nan 8.230 nan 0.000 0.420 58 V N 4.427 124.357 119.914 0.026 0.000 2.439 58 V HA 0.703 4.822 4.120 -0.001 0.000 0.282 58 V C 0.208 176.323 176.094 0.036 0.000 1.039 58 V CA -0.260 62.049 62.300 0.014 0.000 0.913 58 V CB 1.387 33.211 31.823 0.002 0.000 0.983 58 V HN 0.872 nan 8.190 nan 0.000 0.460 59 T N 5.699 120.259 114.554 0.010 0.000 3.047 59 T HA 0.458 4.807 4.350 -0.001 0.000 0.340 59 T C -3.019 171.634 174.700 -0.078 0.000 1.421 59 T CA -1.023 61.087 62.100 0.016 0.000 1.090 59 T CB 2.087 71.039 68.868 0.141 0.000 1.292 59 T HN 0.451 nan 8.240 nan 0.000 0.480 60 P HA 0.318 nan 4.420 nan 0.000 0.262 60 P C -0.845 176.261 177.300 -0.324 0.000 1.182 60 P CA -0.056 62.811 63.100 -0.388 0.000 0.761 60 P CB 0.249 31.473 31.700 -0.794 0.000 0.795 61 L N 4.986 126.149 121.223 -0.100 0.000 2.330 61 L HA 0.570 4.909 4.340 -0.001 0.000 0.271 61 L C -1.861 175.131 176.870 0.203 0.000 1.013 61 L CA -2.379 52.490 54.840 0.048 0.000 0.816 61 L CB 1.525 43.590 42.059 0.010 0.000 1.287 61 L HN 0.262 nan 8.230 nan 0.000 0.435 62 P HA 0.234 nan 4.420 nan 0.000 0.274 62 P C -1.051 176.240 177.300 -0.016 0.000 1.237 62 P CA -0.203 62.882 63.100 -0.024 0.000 0.793 62 P CB 2.210 33.745 31.700 -0.274 0.000 0.977 63 V N 1.750 121.577 119.914 -0.145 0.000 3.120 63 V HA 0.410 4.529 4.120 -0.001 0.000 0.303 63 V C -1.018 174.979 176.094 -0.162 0.000 1.238 63 V CA -1.032 61.218 62.300 -0.084 0.000 1.008 63 V CB 2.285 34.088 31.823 -0.034 0.000 1.064 63 V HN 0.347 nan 8.190 nan 0.000 0.434 64 I N 5.207 125.665 120.570 -0.187 0.000 2.306 64 I HA 0.612 4.781 4.170 -0.001 0.000 0.288 64 I C 0.730 176.816 176.117 -0.053 0.000 1.036 64 I CA -0.026 61.157 61.300 -0.195 0.000 1.221 64 I CB 1.288 38.962 38.000 -0.543 0.000 1.385 64 I HN 0.824 nan 8.210 nan 0.000 0.472 65 A N 4.897 127.713 122.820 -0.006 0.000 2.529 65 A HA 0.889 5.208 4.320 -0.001 0.000 0.269 65 A C 0.538 177.836 177.584 -0.477 0.000 1.509 65 A CA 0.083 52.025 52.037 -0.157 0.000 0.857 65 A CB 0.036 18.972 19.000 -0.107 0.000 1.531 65 A HN 0.981 nan 8.150 nan 0.000 0.541 66 G N -1.738 106.531 108.800 -0.885 0.000 3.190 66 G HA2 0.250 4.210 3.960 -0.001 0.000 0.686 66 G HA3 0.250 4.210 3.960 -0.001 0.000 0.686 66 G C -0.275 174.530 174.900 -0.159 0.000 1.033 66 G CA 0.417 44.727 45.100 -1.316 0.000 0.797 66 G HN 2.265 nan 8.290 nan 0.000 0.567 67 H N -0.015 118.968 119.070 -0.145 0.000 3.881 67 H HA 0.247 4.802 4.556 -0.002 0.000 0.266 67 H C 0.191 175.543 175.328 0.039 0.000 1.153 67 H CA 0.482 56.507 56.048 -0.037 0.000 1.181 67 H CB 0.633 30.307 29.762 -0.147 0.000 1.555 67 H HN 0.614 nan 8.280 nan 0.000 0.800 68 E N 1.732 121.658 120.200 -0.457 0.000 2.070 68 E HA 0.627 4.977 4.350 -0.001 0.000 0.261 68 E C -1.030 175.545 176.600 -0.040 0.000 0.926 68 E CA -0.480 55.813 56.400 -0.178 0.000 0.760 68 E CB 0.677 30.232 29.700 -0.243 0.000 1.133 68 E HN 0.504 nan 8.360 nan 0.000 0.420 69 A N 2.736 125.563 122.820 0.011 0.000 2.581 69 A HA 0.900 5.219 4.320 -0.001 0.000 0.290 69 A C -1.628 175.962 177.584 0.011 0.000 1.119 69 A CA -0.235 51.817 52.037 0.025 0.000 0.670 69 A CB 1.581 20.591 19.000 0.018 0.000 1.280 69 A HN 0.594 nan 8.150 nan 0.000 0.425 70 A N -0.911 121.909 122.820 -0.001 0.000 2.549 70 A HA 0.963 5.282 4.320 -0.001 0.000 0.297 70 A C -0.109 177.441 177.584 -0.056 0.000 1.061 70 A CA 0.086 52.111 52.037 -0.021 0.000 0.690 70 A CB 1.478 20.470 19.000 -0.012 0.000 1.287 70 A HN 2.542 nan 8.150 nan 0.000 0.402 71 G N -0.082 108.676 108.800 -0.070 0.000 2.682 71 G HA2 0.589 4.548 3.960 -0.001 0.000 0.303 71 G HA3 0.589 4.548 3.960 -0.001 0.000 0.303 71 G C -1.738 173.116 174.900 -0.077 0.000 1.341 71 G CA -0.519 44.514 45.100 -0.111 0.000 0.784 71 G HN 0.623 nan 8.290 nan 0.000 0.497 72 I N 1.057 121.572 120.570 -0.091 0.000 2.465 72 I HA 0.354 4.523 4.170 -0.001 0.000 0.291 72 I C 0.354 176.448 176.117 -0.039 0.000 1.014 72 I CA -0.940 60.329 61.300 -0.052 0.000 1.093 72 I CB 1.366 39.340 38.000 -0.044 0.000 1.267 72 I HN 0.172 nan 8.210 nan 0.000 0.431 73 V N 6.013 125.917 119.914 -0.017 0.000 2.540 73 V HA 0.004 4.123 4.120 -0.001 0.000 0.297 73 V C 1.548 177.654 176.094 0.020 0.000 1.024 73 V CA 0.190 62.490 62.300 0.000 0.000 1.105 73 V CB 0.660 32.483 31.823 0.000 0.000 0.938 73 V HN 0.860 nan 8.190 nan 0.000 0.482 74 E N 3.432 123.661 120.200 0.049 0.000 2.127 74 E HA 0.013 4.362 4.350 -0.001 0.000 0.191 74 E C 0.716 177.340 176.600 0.040 0.000 0.964 74 E CA 1.124 57.573 56.400 0.081 0.000 0.832 74 E CB 0.776 30.588 29.700 0.187 0.000 0.790 74 E HN 0.850 nan 8.360 nan 0.000 0.465 75 S N -0.282 115.434 115.700 0.026 0.000 2.587 75 S HA 0.568 5.037 4.470 -0.001 0.000 0.269 75 S C -0.477 174.121 174.600 -0.004 0.000 1.154 75 S CA -0.895 57.307 58.200 0.004 0.000 0.824 75 S CB 1.056 64.252 63.200 -0.007 0.000 1.118 75 S HN 0.254 nan 8.310 nan 0.000 0.462 76 I N -0.853 119.709 120.570 -0.014 0.000 2.689 76 I HA 0.913 5.082 4.170 -0.001 0.000 0.299 76 I C 0.376 176.471 176.117 -0.037 0.000 1.059 76 I CA -1.073 60.215 61.300 -0.021 0.000 1.055 76 I CB 1.607 39.596 38.000 -0.018 0.000 1.243 76 I HN 0.866 nan 8.210 nan 0.000 0.425 77 G N 2.821 111.592 108.800 -0.049 0.000 2.588 77 G HA2 0.265 4.224 3.960 -0.001 0.000 0.281 77 G HA3 0.265 4.224 3.960 -0.001 0.000 0.281 77 G C -0.615 174.221 174.900 -0.106 0.000 1.236 77 G CA -0.581 44.475 45.100 -0.073 0.000 0.969 77 G HN 0.835 nan 8.290 nan 0.000 0.504 78 E N -0.899 119.221 120.200 -0.135 0.000 2.414 78 E HA 0.350 4.699 4.350 -0.001 0.000 0.263 78 E C 1.284 177.710 176.600 -0.290 0.000 1.000 78 E CA 1.184 57.489 56.400 -0.160 0.000 0.914 78 E CB 0.397 30.014 29.700 -0.138 0.000 0.948 78 E HN 0.903 nan 8.360 nan 0.000 0.444 79 G N 2.275 110.953 108.800 -0.203 0.000 2.217 79 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.246 79 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.246 79 G C 0.242 175.123 174.900 -0.032 0.000 0.990 79 G CA 0.097 45.081 45.100 -0.193 0.000 0.627 79 G HN 0.504 nan 8.290 nan 0.000 0.522 80 V N 2.158 122.047 119.914 -0.043 0.000 2.529 80 V HA 0.436 4.555 4.120 -0.001 0.000 0.292 80 V C 1.616 177.726 176.094 0.026 0.000 1.028 80 V CA 1.538 63.855 62.300 0.030 0.000 1.074 80 V CB 1.203 33.027 31.823 0.001 0.000 0.958 80 V HN 0.795 nan 8.190 nan 0.000 0.481 81 T N -1.354 113.225 114.554 0.041 0.000 3.004 81 T HA -0.010 4.339 4.350 -0.001 0.000 0.266 81 T C 1.237 175.947 174.700 0.017 0.000 0.986 81 T CA 0.466 62.581 62.100 0.025 0.000 0.902 81 T CB 0.207 69.092 68.868 0.029 0.000 1.118 81 T HN 0.702 nan 8.240 nan 0.000 0.522 82 T N 0.632 115.196 114.554 0.018 0.000 3.044 82 T HA 0.452 4.801 4.350 -0.001 0.000 0.250 82 T C 0.554 175.258 174.700 0.007 0.000 1.081 82 T CA 0.343 62.450 62.100 0.011 0.000 1.040 82 T CB -0.200 68.674 68.868 0.009 0.000 0.962 82 T HN 0.590 nan 8.240 nan 0.000 0.506 83 V N -1.992 117.925 119.914 0.006 0.000 3.114 83 V HA 0.817 4.936 4.120 -0.001 0.000 0.308 83 V C -1.266 174.829 176.094 0.001 0.000 1.168 83 V CA -1.657 60.644 62.300 0.003 0.000 1.015 83 V CB 2.250 34.074 31.823 0.001 0.000 1.050 83 V HN 0.189 nan 8.190 nan 0.000 0.433 84 R N 1.273 121.773 120.500 0.000 0.000 2.867 84 R HA 0.656 4.995 4.340 -0.001 0.000 0.268 84 R C -2.975 173.325 176.300 0.000 0.000 1.014 84 R CA -2.140 53.960 56.100 -0.001 0.000 0.946 84 R CB 2.507 32.806 30.300 -0.000 0.000 1.208 84 R HN 0.514 nan 8.270 nan 0.000 0.477 85 P HA -0.019 nan 4.420 nan 0.000 0.264 85 P C 0.451 177.753 177.300 0.004 0.000 1.183 85 P CA 1.151 64.253 63.100 0.004 0.000 0.763 85 P CB 0.556 32.259 31.700 0.005 0.000 0.807 86 G N 1.935 110.738 108.800 0.004 0.000 2.234 86 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.235 86 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.235 86 G C 0.007 174.906 174.900 -0.001 0.000 0.997 86 G CA -0.288 44.814 45.100 0.002 0.000 0.623 86 G HN 0.504 nan 8.290 nan 0.000 0.514 87 D N 1.571 121.970 120.400 -0.002 0.000 2.382 87 D HA 0.405 5.045 4.640 -0.001 0.000 0.245 87 D C 0.756 177.052 176.300 -0.008 0.000 1.120 87 D CA 0.249 54.247 54.000 -0.003 0.000 0.890 87 D CB 0.739 41.537 40.800 -0.002 0.000 1.201 87 D HN 0.331 nan 8.370 nan 0.000 0.433 88 K N 0.824 121.221 120.400 -0.006 0.000 2.298 88 K HA 0.350 4.669 4.320 -0.001 0.000 0.280 88 K C -0.195 176.399 176.600 -0.009 0.000 1.032 88 K CA -0.452 55.829 56.287 -0.010 0.000 0.958 88 K CB 0.882 33.379 32.500 -0.005 0.000 0.978 88 K HN 0.253 nan 8.250 nan 0.000 0.472 89 V N 0.255 120.160 119.914 -0.016 0.000 3.130 89 V HA 0.619 4.738 4.120 -0.001 0.000 0.310 89 V C -0.660 175.426 176.094 -0.014 0.000 1.158 89 V CA -1.129 61.163 62.300 -0.013 0.000 1.029 89 V CB 1.850 33.664 31.823 -0.015 0.000 1.057 89 V HN 0.603 nan 8.190 nan 0.000 0.436 90 I N 2.948 123.514 120.570 -0.007 0.000 2.447 90 I HA 0.508 4.677 4.170 -0.001 0.000 0.287 90 I C -2.579 173.531 176.117 -0.012 0.000 1.023 90 I CA -2.134 59.164 61.300 -0.003 0.000 1.083 90 I CB 2.993 41.003 38.000 0.016 0.000 1.245 90 I HN 0.525 nan 8.210 nan 0.000 0.434 91 P HA 0.216 nan 4.420 nan 0.000 0.271 91 P C -1.104 176.172 177.300 -0.039 0.000 1.218 91 P CA -0.134 62.959 63.100 -0.013 0.000 0.780 91 P CB 0.672 32.379 31.700 0.011 0.000 0.901 92 L N 3.775 124.948 121.223 -0.083 0.000 2.318 92 L HA 0.366 4.705 4.340 -0.001 0.000 0.277 92 L C 1.418 178.159 176.870 -0.214 0.000 1.008 92 L CA -0.736 53.970 54.840 -0.225 0.000 0.846 92 L CB 0.599 42.516 42.059 -0.236 0.000 1.220 92 L HN 0.347 nan 8.230 nan 0.000 0.423 93 F N 0.008 119.819 119.950 -0.231 0.000 2.451 93 F HA 0.081 4.607 4.527 -0.002 0.000 0.299 93 F C 0.676 176.364 175.800 -0.186 0.000 1.101 93 F CA -0.023 57.853 58.000 -0.208 0.000 1.436 93 F CB -0.418 38.451 39.000 -0.218 0.000 1.074 93 F HN 0.259 nan 8.300 nan 0.000 0.553 94 T N 4.183 118.359 114.554 -0.630 0.000 2.791 94 T HA 0.375 4.724 4.350 -0.001 0.000 0.288 94 T C -2.557 171.979 174.700 -0.272 0.000 0.999 94 T CA -1.535 60.353 62.100 -0.353 0.000 0.952 94 T CB 1.833 70.474 68.868 -0.378 0.000 0.938 94 T HN -0.139 nan 8.240 nan 0.000 0.444 95 P HA 0.236 nan 4.420 nan 0.000 0.274 95 P C -0.742 176.502 177.300 -0.093 0.000 1.256 95 P CA -0.580 62.445 63.100 -0.124 0.000 0.795 95 P CB 0.692 32.329 31.700 -0.105 0.000 1.038 96 Q N 0.153 119.914 119.800 -0.066 0.000 3.090 96 Q HA 0.226 4.565 4.340 -0.001 0.000 0.241 96 Q C 0.747 176.724 176.000 -0.038 0.000 0.958 96 Q CA -0.425 55.356 55.803 -0.036 0.000 0.715 96 Q CB -0.110 28.623 28.738 -0.007 0.000 1.298 96 Q HN 0.614 nan 8.270 nan 0.000 0.468 97 C N 0.629 119.900 119.300 -0.049 0.000 2.435 97 C HA 0.280 4.739 4.460 -0.001 0.000 0.279 97 C C 1.688 176.656 174.990 -0.037 0.000 1.321 97 C CA 0.986 59.973 59.018 -0.051 0.000 1.752 97 C CB -1.041 26.661 27.740 -0.063 0.000 1.959 97 C HN 1.034 nan 8.230 nan 0.000 0.500 98 G N 0.416 109.202 108.800 -0.023 0.000 2.179 98 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.260 98 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.260 98 G C 0.787 175.679 174.900 -0.012 0.000 0.977 98 G CA 0.777 45.871 45.100 -0.010 0.000 0.641 98 G HN 0.646 nan 8.290 nan 0.000 0.533 99 K N -0.716 119.671 120.400 -0.021 0.000 2.464 99 K HA 0.275 4.594 4.320 -0.001 0.000 0.206 99 K C 1.752 178.342 176.600 -0.017 0.000 1.186 99 K CA 0.407 56.682 56.287 -0.020 0.000 0.990 99 K CB 0.543 33.024 32.500 -0.031 0.000 1.003 99 K HN 0.690 nan 8.250 nan 0.000 0.562 100 C N 0.052 119.338 119.300 -0.022 0.000 2.553 100 C HA 0.330 4.789 4.460 -0.001 0.000 0.345 100 C C 1.821 176.811 174.990 0.000 0.000 1.369 100 C CA -0.719 58.287 59.018 -0.021 0.000 2.447 100 C CB 1.047 28.761 27.740 -0.042 0.000 2.358 100 C HN 0.449 nan 8.230 nan 0.000 0.676 101 R N 0.115 120.617 120.500 0.004 0.000 2.105 101 R HA -0.065 4.275 4.340 -0.001 0.000 0.239 101 R C 1.824 178.159 176.300 0.057 0.000 1.135 101 R CA 1.984 58.103 56.100 0.031 0.000 0.967 101 R CB -0.312 30.004 30.300 0.026 0.000 0.861 101 R HN 0.796 nan 8.270 nan 0.000 0.442 102 V N -0.412 119.518 119.914 0.026 0.000 2.379 102 V HA -0.276 3.843 4.120 -0.001 0.000 0.245 102 V C 2.430 178.565 176.094 0.068 0.000 1.044 102 V CA 1.576 63.898 62.300 0.036 0.000 1.036 102 V CB -0.402 31.422 31.823 0.001 0.000 0.664 102 V HN 0.510 nan 8.190 nan 0.000 0.453 103 C N -0.015 119.307 119.300 0.037 0.000 2.425 103 C HA -0.152 4.307 4.460 -0.001 0.000 0.277 103 C C 2.705 177.729 174.990 0.058 0.000 1.280 103 C CA 0.992 60.034 59.018 0.041 0.000 1.744 103 C CB -1.013 26.734 27.740 0.012 0.000 1.989 103 C HN 0.526 nan 8.230 nan 0.000 0.491 104 K N -0.714 119.721 120.400 0.057 0.000 2.288 104 K HA -0.051 4.268 4.320 -0.001 0.000 0.201 104 K C 0.977 177.623 176.600 0.076 0.000 1.048 104 K CA 0.296 56.615 56.287 0.053 0.000 0.956 104 K CB -0.161 32.359 32.500 0.035 0.000 0.746 104 K HN 0.597 nan 8.250 nan 0.000 0.461 105 H N 1.311 120.390 119.070 0.015 0.000 2.764 105 H HA 0.029 4.583 4.556 -0.002 0.000 0.341 105 H C -1.927 173.415 175.328 0.023 0.000 1.072 105 H CA -1.780 54.279 56.048 0.018 0.000 1.444 105 H CB 1.494 31.268 29.762 0.020 0.000 1.458 105 H HN -0.107 nan 8.280 nan 0.000 0.572 106 P HA -0.119 nan 4.420 nan 0.000 0.218 106 P C 0.600 178.006 177.300 0.177 0.000 1.148 106 P CA 1.170 64.293 63.100 0.038 0.000 0.822 106 P CB 0.545 32.205 31.700 -0.067 0.000 0.784 107 E N -0.906 119.541 120.200 0.412 0.000 2.476 107 E HA 0.194 4.543 4.350 -0.001 0.000 0.199 107 E C 1.254 177.936 176.600 0.136 0.000 1.021 107 E CA 0.092 56.632 56.400 0.233 0.000 0.907 107 E CB -0.138 29.688 29.700 0.211 0.000 0.974 107 E HN 0.140 nan 8.360 nan 0.000 0.489 108 G N 2.099 110.993 108.800 0.157 0.000 2.476 108 G HA2 0.230 4.189 3.960 -0.001 0.000 0.269 108 G HA3 0.230 4.189 3.960 -0.001 0.000 0.269 108 G C 0.588 175.541 174.900 0.089 0.000 1.195 108 G CA -0.264 44.855 45.100 0.031 0.000 0.843 108 G HN 0.144 nan 8.290 nan 0.000 0.545 109 N N 0.065 118.827 118.700 0.103 0.000 2.075 109 N HA 0.003 4.743 4.740 -0.001 0.000 0.226 109 N C -0.019 175.599 175.510 0.181 0.000 1.343 109 N CA -0.382 52.749 53.050 0.135 0.000 0.881 109 N CB 0.222 38.798 38.487 0.149 0.000 1.100 109 N HN 0.290 nan 8.380 nan 0.000 0.495 110 F N 3.645 123.594 119.950 -0.002 0.000 2.662 110 F HA 0.304 4.830 4.527 -0.002 0.000 0.365 110 F C 0.670 176.458 175.800 -0.020 0.000 1.222 110 F CA -1.594 56.399 58.000 -0.012 0.000 1.315 110 F CB -1.129 37.863 39.000 -0.014 0.000 1.711 110 F HN 0.130 nan 8.300 nan 0.000 0.651 111 C N 4.678 123.914 119.300 -0.105 0.000 2.431 111 C HA -0.095 4.364 4.460 -0.001 0.000 0.397 111 C C 2.072 176.868 174.990 -0.323 0.000 1.436 111 C CA -0.209 58.709 59.018 -0.166 0.000 1.596 111 C CB -0.688 26.981 27.740 -0.118 0.000 2.550 111 C HN 0.812 nan 8.230 nan 0.000 0.596 112 L N 4.562 125.646 121.223 -0.231 0.000 2.549 112 L HA -0.028 4.311 4.340 -0.001 0.000 0.229 112 L C 2.064 178.806 176.870 -0.215 0.000 1.158 112 L CA 0.936 55.630 54.840 -0.243 0.000 0.842 112 L CB -0.535 41.440 42.059 -0.141 0.000 0.952 112 L HN 0.701 nan 8.230 nan 0.000 0.452 113 K N 0.733 121.022 120.400 -0.186 0.000 2.444 113 K HA 0.052 4.371 4.320 -0.001 0.000 0.193 113 K C 0.310 176.813 176.600 -0.162 0.000 1.024 113 K CA -0.110 56.090 56.287 -0.146 0.000 1.077 113 K CB -0.709 31.725 32.500 -0.110 0.000 0.833 113 K HN 0.517 nan 8.250 nan 0.000 0.517 114 N N 0.797 119.349 118.700 -0.247 0.000 2.344 114 N HA -0.116 4.623 4.740 -0.001 0.000 0.236 114 N C 0.142 175.578 175.510 -0.124 0.000 1.279 114 N CA 0.170 53.093 53.050 -0.212 0.000 0.882 114 N CB 0.444 38.715 38.487 -0.359 0.000 1.110 114 N HN -0.198 nan 8.380 nan 0.000 0.436 115 D N -0.372 119.998 120.400 -0.050 0.000 2.463 115 D HA 0.101 4.740 4.640 -0.001 0.000 0.224 115 D C 0.543 176.861 176.300 0.030 0.000 1.174 115 D CA -0.324 53.668 54.000 -0.013 0.000 0.829 115 D CB -0.004 40.795 40.800 -0.003 0.000 0.993 115 D HN 0.557 nan 8.370 nan 0.000 0.497 116 L N -0.592 120.679 121.223 0.080 0.000 2.200 116 L HA 0.189 4.528 4.340 -0.001 0.000 0.200 116 L C 1.945 178.912 176.870 0.161 0.000 1.072 116 L CA 1.231 56.165 54.840 0.155 0.000 0.787 116 L CB -0.567 41.671 42.059 0.299 0.000 0.957 116 L HN -0.115 nan 8.230 nan 0.000 0.459 117 S N 0.055 115.871 115.700 0.194 0.000 2.353 117 S HA -0.027 4.442 4.470 -0.001 0.000 0.222 117 S C 0.939 175.583 174.600 0.073 0.000 1.035 117 S CA 1.363 59.653 58.200 0.151 0.000 1.025 117 S CB -0.229 63.052 63.200 0.136 0.000 0.902 117 S HN 0.295 nan 8.310 nan 0.000 0.440 118 M N 1.647 121.272 119.600 0.042 0.000 2.386 118 M HA 0.365 4.844 4.480 -0.001 0.000 0.245 118 M C -3.038 173.277 176.300 0.025 0.000 0.982 118 M CA -2.862 52.454 55.300 0.027 0.000 0.860 118 M CB 0.344 32.952 32.600 0.013 0.000 1.371 118 M HN -0.125 nan 8.290 nan 0.000 0.425 119 P HA 0.095 nan 4.420 nan 0.000 0.260 119 P C 0.274 177.588 177.300 0.024 0.000 1.185 119 P CA 0.333 63.456 63.100 0.038 0.000 0.763 119 P CB 0.416 32.147 31.700 0.051 0.000 0.776 120 R N 2.639 123.161 120.500 0.037 0.000 2.344 120 R HA 0.302 4.642 4.340 -0.001 0.000 0.209 120 R C 1.188 177.544 176.300 0.094 0.000 0.886 120 R CA 0.136 56.265 56.100 0.048 0.000 1.040 120 R CB -0.167 30.171 30.300 0.063 0.000 1.114 120 R HN 0.536 nan 8.270 nan 0.000 0.547 121 G N 2.474 111.347 108.800 0.122 0.000 2.338 121 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.296 121 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.296 121 G C 0.064 175.188 174.900 0.373 0.000 1.040 121 G CA 0.842 46.086 45.100 0.241 0.000 1.004 121 G HN 0.543 nan 8.290 nan 0.000 0.509 122 T N -3.240 111.438 114.554 0.208 0.000 2.831 122 T HA 0.807 5.156 4.350 -0.001 0.000 0.287 122 T C 0.802 175.414 174.700 -0.148 0.000 1.070 122 T CA -1.163 60.992 62.100 0.093 0.000 1.010 122 T CB 1.580 70.495 68.868 0.079 0.000 1.264 122 T HN 0.146 nan 8.240 nan 0.000 0.532 123 M N 1.190 120.600 119.600 -0.316 0.000 2.036 123 M HA 0.213 4.692 4.480 -0.001 0.000 0.276 123 M C 1.768 177.990 176.300 -0.131 0.000 1.262 123 M CA -0.231 54.893 55.300 -0.293 0.000 1.097 123 M CB -0.031 32.404 32.600 -0.275 0.000 1.386 123 M HN 0.713 nan 8.290 nan 0.000 0.482 124 Q N 1.026 120.764 119.800 -0.103 0.000 2.170 124 Q HA -0.171 4.168 4.340 -0.001 0.000 0.203 124 Q C 1.006 176.976 176.000 -0.050 0.000 0.976 124 Q CA 1.660 57.423 55.803 -0.066 0.000 0.858 124 Q CB -0.531 28.171 28.738 -0.060 0.000 0.907 124 Q HN 0.723 nan 8.270 nan 0.000 0.433 125 D N -1.179 119.191 120.400 -0.050 0.000 2.352 125 D HA 0.046 4.685 4.640 -0.001 0.000 0.232 125 D C 1.034 177.320 176.300 -0.022 0.000 1.055 125 D CA 0.784 54.765 54.000 -0.032 0.000 0.891 125 D CB -0.273 40.511 40.800 -0.027 0.000 0.897 125 D HN 0.272 nan 8.370 nan 0.000 0.529 126 G N -0.326 108.461 108.800 -0.021 0.000 2.179 126 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.260 126 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.260 126 G C 0.411 175.320 174.900 0.016 0.000 0.977 126 G CA 0.677 45.779 45.100 0.005 0.000 0.641 126 G HN 0.898 nan 8.290 nan 0.000 0.533 127 T N -2.508 112.043 114.554 -0.005 0.000 2.916 127 T HA 0.766 5.116 4.350 -0.001 0.000 0.292 127 T C -0.122 174.589 174.700 0.018 0.000 1.064 127 T CA 0.346 62.453 62.100 0.012 0.000 1.011 127 T CB 2.192 71.061 68.868 0.001 0.000 1.152 127 T HN 1.081 nan 8.240 nan 0.000 0.510 128 S N -0.555 115.195 115.700 0.083 0.000 2.565 128 S HA 0.441 4.911 4.470 -0.001 0.000 0.290 128 S C 0.748 175.442 174.600 0.157 0.000 1.150 128 S CA -0.927 57.410 58.200 0.227 0.000 1.058 128 S CB 0.735 64.067 63.200 0.220 0.000 1.032 128 S HN 0.655 nan 8.310 nan 0.000 0.510 129 R N 1.959 122.582 120.500 0.204 0.000 2.334 129 R HA 0.213 4.553 4.340 -0.001 0.000 0.216 129 R C -0.881 175.283 176.300 -0.228 0.000 0.905 129 R CA 0.226 56.263 56.100 -0.106 0.000 1.064 129 R CB -0.322 29.830 30.300 -0.246 0.000 1.046 129 R HN 0.500 nan 8.270 nan 0.000 0.508 130 F N 0.755 120.724 119.950 0.032 0.000 2.469 130 F HA 0.336 4.862 4.527 -0.002 0.000 0.332 130 F C 0.612 176.395 175.800 -0.029 0.000 1.103 130 F CA -0.755 57.218 58.000 -0.045 0.000 0.979 130 F CB 1.845 40.748 39.000 -0.162 0.000 1.137 130 F HN -0.209 nan 8.300 nan 0.000 0.463 131 T N -0.634 114.043 114.554 0.205 0.000 2.916 131 T HA 0.588 4.937 4.350 -0.001 0.000 0.298 131 T C -1.355 173.420 174.700 0.126 0.000 1.031 131 T CA -0.869 61.307 62.100 0.126 0.000 0.993 131 T CB 1.307 70.232 68.868 0.094 0.000 1.045 131 T HN 0.809 nan 8.240 nan 0.000 0.454 132 C N 3.889 123.268 119.300 0.132 0.000 2.516 132 C HA 0.694 5.153 4.460 -0.001 0.000 0.338 132 C C 0.570 175.703 174.990 0.237 0.000 1.132 132 C CA -0.429 58.698 59.018 0.183 0.000 1.310 132 C CB -0.160 27.696 27.740 0.192 0.000 1.898 132 C HN 1.165 nan 8.230 nan 0.000 0.452 133 R N 3.968 124.577 120.500 0.183 0.000 3.525 133 R HA -0.177 4.163 4.340 -0.001 0.000 0.276 133 R C 1.223 177.588 176.300 0.108 0.000 1.116 133 R CA 1.160 57.341 56.100 0.134 0.000 0.745 133 R CB -1.804 28.578 30.300 0.137 0.000 1.185 133 R HN 2.090 nan 8.270 nan 0.000 0.454 134 G N -0.495 108.363 108.800 0.097 0.000 2.189 134 G HA2 -0.400 3.559 3.960 -0.001 0.000 0.267 134 G HA3 -0.400 3.559 3.960 -0.001 0.000 0.267 134 G C 0.073 175.026 174.900 0.088 0.000 0.975 134 G CA 1.137 46.284 45.100 0.078 0.000 0.644 134 G HN 0.404 nan 8.290 nan 0.000 0.537 135 K N 1.414 121.889 120.400 0.125 0.000 2.138 135 K HA 0.503 4.822 4.320 -0.001 0.000 0.263 135 K C -2.563 174.088 176.600 0.086 0.000 0.965 135 K CA -2.126 54.233 56.287 0.119 0.000 0.868 135 K CB 2.098 34.713 32.500 0.193 0.000 1.083 135 K HN 0.001 nan 8.250 nan 0.000 0.443 136 P HA 0.060 nan 4.420 nan 0.000 0.267 136 P C -0.627 176.633 177.300 -0.068 0.000 1.205 136 P CA 0.026 63.125 63.100 -0.001 0.000 0.765 136 P CB 0.428 32.107 31.700 -0.035 0.000 0.828 137 I N 3.401 123.942 120.570 -0.048 0.000 2.404 137 I HA 0.286 4.455 4.170 -0.001 0.000 0.293 137 I C 0.991 177.064 176.117 -0.073 0.000 0.992 137 I CA -0.943 60.279 61.300 -0.130 0.000 1.149 137 I CB 0.436 38.316 38.000 -0.200 0.000 1.315 137 I HN 0.417 nan 8.210 nan 0.000 0.446 138 H N 4.505 123.592 119.070 0.027 0.000 2.679 138 H HA 0.226 4.781 4.556 -0.001 0.000 0.369 138 H C 0.280 175.686 175.328 0.131 0.000 1.178 138 H CA 0.274 56.404 56.048 0.136 0.000 1.419 138 H CB 0.648 30.475 29.762 0.108 0.000 1.458 138 H HN 0.421 nan 8.280 nan 0.000 0.605 139 H N 0.555 119.846 119.070 0.369 0.000 2.505 139 H HA 0.124 4.679 4.556 -0.001 0.000 0.358 139 H C -0.772 174.757 175.328 0.335 0.000 1.304 139 H CA -0.183 56.076 56.048 0.352 0.000 1.393 139 H CB 1.105 31.044 29.762 0.295 0.000 1.591 139 H HN 0.364 nan 8.280 nan 0.000 0.595 140 F N 1.591 121.676 119.950 0.226 0.000 2.500 140 F HA 0.197 4.724 4.527 -0.001 0.000 0.349 140 F C -0.084 175.788 175.800 0.121 0.000 1.127 140 F CA -0.987 57.084 58.000 0.119 0.000 0.998 140 F CB -0.158 38.871 39.000 0.048 0.000 1.237 140 F HN 0.542 nan 8.300 nan 0.000 0.439 141 L N 6.084 127.205 121.223 -0.170 0.000 3.737 141 L HA -0.269 4.070 4.340 -0.001 0.000 0.418 141 L C 1.198 178.034 176.870 -0.057 0.000 1.216 141 L CA 0.910 55.616 54.840 -0.223 0.000 0.915 141 L CB -1.666 40.079 42.059 -0.522 0.000 1.834 141 L HN 1.156 nan 8.230 nan 0.000 0.943 142 G N -0.885 107.940 108.800 0.041 0.000 2.258 142 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.274 142 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.274 142 G C 0.697 175.655 174.900 0.097 0.000 1.021 142 G CA 1.478 46.610 45.100 0.053 0.000 0.798 142 G HN 0.730 nan 8.290 nan 0.000 0.507 143 T N -5.159 109.482 114.554 0.145 0.000 3.426 143 T HA 0.534 4.883 4.350 -0.001 0.000 0.195 143 T C 1.018 175.848 174.700 0.216 0.000 0.963 143 T CA 1.029 63.212 62.100 0.140 0.000 1.154 143 T CB 0.403 69.335 68.868 0.107 0.000 1.377 143 T HN 1.355 nan 8.240 nan 0.000 0.342 144 S N 1.703 117.531 115.700 0.212 0.000 3.681 144 S HA -0.103 4.366 4.470 -0.001 0.000 0.473 144 S C 0.695 175.353 174.600 0.097 0.000 0.830 144 S CA 0.649 58.955 58.200 0.176 0.000 1.355 144 S CB -1.614 61.745 63.200 0.266 0.000 0.892 144 S HN 1.187 nan 8.310 nan 0.000 0.649 145 T N -2.092 112.460 114.554 -0.003 0.000 3.069 145 T HA 0.320 4.669 4.350 -0.001 0.000 0.252 145 T C 0.300 175.096 174.700 0.160 0.000 1.053 145 T CA -0.088 62.016 62.100 0.007 0.000 0.964 145 T CB -0.132 68.729 68.868 -0.013 0.000 1.005 145 T HN 0.322 nan 8.240 nan 0.000 0.532 146 F N 3.001 123.011 119.950 0.100 0.000 2.669 146 F HA 0.696 5.222 4.527 -0.001 0.000 0.353 146 F C 0.727 176.616 175.800 0.149 0.000 1.192 146 F CA -1.500 56.627 58.000 0.211 0.000 1.317 146 F CB -0.962 38.116 39.000 0.130 0.000 1.652 146 F HN 0.202 nan 8.300 nan 0.000 0.608 147 S N -0.304 115.437 115.700 0.068 0.000 2.543 147 S HA 0.262 4.731 4.470 -0.001 0.000 0.274 147 S C 0.524 174.912 174.600 -0.353 0.000 1.149 147 S CA -0.521 57.655 58.200 -0.039 0.000 0.866 147 S CB 1.324 64.540 63.200 0.028 0.000 1.111 147 S HN 0.396 nan 8.310 nan 0.000 0.457 148 Q N 0.863 120.532 119.800 -0.218 0.000 2.167 148 Q HA 0.031 4.370 4.340 -0.001 0.000 0.202 148 Q C -0.627 175.012 176.000 -0.602 0.000 0.970 148 Q CA 1.375 56.929 55.803 -0.415 0.000 0.855 148 Q CB 0.085 28.821 28.738 -0.004 0.000 0.911 148 Q HN 0.651 nan 8.270 nan 0.000 0.438 149 Y N -1.464 118.765 120.300 -0.118 0.000 2.477 149 Y HA 0.432 4.981 4.550 -0.001 0.000 0.347 149 Y C -0.084 175.851 175.900 0.060 0.000 0.981 149 Y CA -0.681 57.383 58.100 -0.060 0.000 1.033 149 Y CB 2.485 40.939 38.460 -0.009 0.000 1.245 149 Y HN -0.307 nan 8.280 nan 0.000 0.455 150 T N 1.317 115.969 114.554 0.163 0.000 2.865 150 T HA 0.773 5.122 4.350 -0.001 0.000 0.294 150 T C -1.916 172.827 174.700 0.072 0.000 1.119 150 T CA -0.559 61.668 62.100 0.211 0.000 1.007 150 T CB 1.198 70.209 68.868 0.239 0.000 1.225 150 T HN 0.329 nan 8.240 nan 0.000 0.515 151 V N 3.303 123.214 119.914 -0.005 0.000 2.487 151 V HA 0.724 4.843 4.120 -0.001 0.000 0.298 151 V C -0.012 176.099 176.094 0.029 0.000 1.028 151 V CA -0.649 61.639 62.300 -0.020 0.000 0.860 151 V CB 1.287 33.050 31.823 -0.099 0.000 0.991 151 V HN 0.842 nan 8.190 nan 0.000 0.427 152 V N 0.558 120.479 119.914 0.011 0.000 2.960 152 V HA 0.680 4.799 4.120 -0.001 0.000 0.315 152 V C -0.321 175.758 176.094 -0.025 0.000 1.087 152 V CA -0.889 61.413 62.300 0.002 0.000 0.982 152 V CB 2.139 33.972 31.823 0.018 0.000 1.039 152 V HN 0.721 nan 8.190 nan 0.000 0.437 153 D N 1.596 121.973 120.400 -0.039 0.000 2.399 153 D HA 0.063 4.702 4.640 -0.001 0.000 0.241 153 D C 0.933 177.224 176.300 -0.016 0.000 1.133 153 D CA 0.535 54.518 54.000 -0.030 0.000 0.890 153 D CB 1.859 42.631 40.800 -0.047 0.000 1.201 153 D HN 0.946 nan 8.370 nan 0.000 0.432 154 E N 1.660 121.863 120.200 0.005 0.000 2.130 154 E HA -0.203 4.146 4.350 -0.001 0.000 0.196 154 E C 1.945 178.536 176.600 -0.016 0.000 0.998 154 E CA 0.984 57.388 56.400 0.007 0.000 0.806 154 E CB -0.033 29.691 29.700 0.040 0.000 0.738 154 E HN 0.624 nan 8.360 nan 0.000 0.459 155 I N -1.878 118.673 120.570 -0.032 0.000 3.176 155 I HA -0.010 4.159 4.170 -0.001 0.000 0.275 155 I C 0.901 176.985 176.117 -0.054 0.000 1.298 155 I CA 0.668 61.940 61.300 -0.045 0.000 1.445 155 I CB 0.249 38.213 38.000 -0.059 0.000 1.075 155 I HN -0.114 nan 8.210 nan 0.000 0.482 156 S N 0.909 116.579 115.700 -0.050 0.000 2.537 156 S HA 0.445 4.914 4.470 -0.001 0.000 0.246 156 S C -0.100 174.472 174.600 -0.047 0.000 1.036 156 S CA -0.309 57.855 58.200 -0.061 0.000 1.041 156 S CB 0.427 63.595 63.200 -0.053 0.000 0.799 156 S HN 0.314 nan 8.310 nan 0.000 0.456 157 V N 0.999 120.891 119.914 -0.037 0.000 2.932 157 V HA 0.862 4.981 4.120 -0.001 0.000 0.307 157 V C -1.677 174.404 176.094 -0.021 0.000 1.147 157 V CA -0.628 61.656 62.300 -0.027 0.000 0.951 157 V CB 1.981 33.795 31.823 -0.015 0.000 1.031 157 V HN 0.295 nan 8.190 nan 0.000 0.426 158 A N 5.177 127.988 122.820 -0.015 0.000 2.371 158 A HA 0.753 5.072 4.320 -0.001 0.000 0.311 158 A C -0.685 176.899 177.584 -0.000 0.000 1.068 158 A CA -0.766 51.268 52.037 -0.004 0.000 0.744 158 A CB 1.507 20.509 19.000 0.003 0.000 1.239 158 A HN 0.923 nan 8.150 nan 0.000 0.435 159 K N 2.690 123.092 120.400 0.003 0.000 2.298 159 K HA 0.529 4.849 4.320 -0.001 0.000 0.280 159 K C -0.320 176.285 176.600 0.007 0.000 1.032 159 K CA -0.182 56.107 56.287 0.003 0.000 0.958 159 K CB 0.240 32.742 32.500 0.004 0.000 0.978 159 K HN 0.705 nan 8.250 nan 0.000 0.472 160 I N -0.912 119.662 120.570 0.007 0.000 3.264 160 I HA 0.380 4.549 4.170 -0.001 0.000 0.309 160 I C -0.285 175.839 176.117 0.010 0.000 1.099 160 I CA -1.274 60.032 61.300 0.012 0.000 0.989 160 I CB 1.239 39.248 38.000 0.015 0.000 1.250 160 I HN 0.524 nan 8.210 nan 0.000 0.478 161 D N 1.671 122.080 120.400 0.014 0.000 2.583 161 D HA -0.008 4.632 4.640 -0.001 0.000 0.232 161 D C 1.062 177.368 176.300 0.009 0.000 1.128 161 D CA 0.797 54.803 54.000 0.011 0.000 0.859 161 D CB 1.634 42.442 40.800 0.014 0.000 1.169 161 D HN 0.731 nan 8.370 nan 0.000 0.481 162 A N 3.891 126.714 122.820 0.004 0.000 2.019 162 A HA 0.005 4.324 4.320 -0.001 0.000 0.219 162 A C 1.842 179.428 177.584 0.004 0.000 1.164 162 A CA 1.632 53.671 52.037 0.003 0.000 0.644 162 A CB -0.122 18.878 19.000 0.000 0.000 0.805 162 A HN 0.611 nan 8.150 nan 0.000 0.449 163 A N 0.189 123.011 122.820 0.004 0.000 2.345 163 A HA 0.415 4.734 4.320 -0.001 0.000 0.225 163 A C 1.102 178.696 177.584 0.016 0.000 1.243 163 A CA 0.504 52.543 52.037 0.004 0.000 0.875 163 A CB -0.606 18.390 19.000 -0.006 0.000 0.929 163 A HN 0.609 nan 8.150 nan 0.000 0.502 164 S N 1.412 117.128 115.700 0.027 0.000 2.564 164 S HA 0.419 4.888 4.470 -0.001 0.000 0.278 164 S C -2.679 171.952 174.600 0.051 0.000 1.333 164 S CA -1.314 56.921 58.200 0.058 0.000 1.048 164 S CB 0.455 63.694 63.200 0.066 0.000 0.900 164 S HN 0.248 nan 8.310 nan 0.000 0.505 165 P HA 0.200 nan 4.420 nan 0.000 0.271 165 P C 0.542 177.854 177.300 0.020 0.000 1.380 165 P CA -0.347 62.787 63.100 0.058 0.000 0.992 165 P CB 0.237 31.996 31.700 0.099 0.000 1.230 166 L N 2.491 123.720 121.223 0.009 0.000 2.265 166 L HA -0.152 4.188 4.340 -0.001 0.000 0.215 166 L C 2.340 179.208 176.870 -0.004 0.000 1.117 166 L CA 1.235 56.073 54.840 -0.004 0.000 0.782 166 L CB -0.764 41.295 42.059 0.000 0.000 0.914 166 L HN 0.351 nan 8.230 nan 0.000 0.441 167 E N 1.030 121.234 120.200 0.007 0.000 2.478 167 E HA -0.176 4.174 4.350 -0.001 0.000 0.198 167 E C 1.356 177.945 176.600 -0.018 0.000 1.046 167 E CA 0.932 57.339 56.400 0.011 0.000 0.870 167 E CB 0.134 29.846 29.700 0.022 0.000 0.818 167 E HN 0.502 nan 8.360 nan 0.000 0.527 168 K N 0.320 120.684 120.400 -0.060 0.000 2.325 168 K HA 0.066 4.385 4.320 -0.001 0.000 0.203 168 K C 2.107 178.546 176.600 -0.268 0.000 1.128 168 K CA 0.808 57.004 56.287 -0.152 0.000 0.931 168 K CB 0.401 32.803 32.500 -0.163 0.000 1.125 168 K HN 0.074 nan 8.250 nan 0.000 0.487 169 V N 0.544 120.297 119.914 -0.268 0.000 3.305 169 V HA -0.146 3.973 4.120 -0.001 0.000 0.269 169 V C 2.205 178.235 176.094 -0.107 0.000 1.157 169 V CA 1.028 63.170 62.300 -0.264 0.000 1.157 169 V CB -1.520 30.190 31.823 -0.188 0.000 0.772 169 V HN 0.458 nan 8.190 nan 0.000 0.498 170 C N -0.329 118.937 119.300 -0.057 0.000 2.411 170 C HA -0.058 4.401 4.460 -0.001 0.000 0.279 170 C C 2.422 177.426 174.990 0.023 0.000 1.288 170 C CA 0.628 59.645 59.018 -0.002 0.000 1.764 170 C CB -1.868 25.883 27.740 0.017 0.000 1.974 170 C HN 0.564 nan 8.230 nan 0.000 0.498 171 L N 0.616 121.839 121.223 -0.001 0.000 2.265 171 L HA -0.054 4.285 4.340 -0.001 0.000 0.215 171 L C 2.663 179.619 176.870 0.144 0.000 1.117 171 L CA 1.340 56.216 54.840 0.059 0.000 0.782 171 L CB -0.496 41.577 42.059 0.023 0.000 0.914 171 L HN 0.358 nan 8.230 nan 0.000 0.441 172 I N -0.197 120.433 120.570 0.101 0.000 2.756 172 I HA -0.147 4.023 4.170 -0.001 0.000 0.262 172 I C 2.379 178.678 176.117 0.303 0.000 1.225 172 I CA 0.913 62.328 61.300 0.190 0.000 1.472 172 I CB -0.462 37.597 38.000 0.098 0.000 1.094 172 I HN 0.233 nan 8.210 nan 0.000 0.454 173 G N -0.824 108.121 108.800 0.241 0.000 2.534 173 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.217 173 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.217 173 G C 1.165 176.334 174.900 0.448 0.000 1.128 173 G CA 0.901 46.152 45.100 0.251 0.000 0.784 173 G HN 0.497 nan 8.290 nan 0.000 0.542 174 C N -2.534 117.073 119.300 0.512 0.000 3.301 174 C HA 0.468 4.927 4.460 -0.001 0.000 0.172 174 C C 2.860 178.132 174.990 0.470 0.000 2.629 174 C CA 1.539 60.958 59.018 0.668 0.000 0.959 174 C CB -0.433 27.595 27.740 0.480 0.000 1.292 174 C HN 0.378 nan 8.230 nan 0.000 0.693 175 G N 0.936 109.911 108.800 0.291 0.000 2.672 175 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.218 175 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.218 175 G C 1.344 176.337 174.900 0.155 0.000 1.238 175 G CA 1.733 46.953 45.100 0.199 0.000 0.791 175 G HN 0.653 nan 8.290 nan 0.000 0.606 176 F N 2.063 122.041 119.950 0.046 0.000 2.046 176 F HA -0.132 4.394 4.527 -0.001 0.000 0.297 176 F C 3.043 178.815 175.800 -0.046 0.000 1.123 176 F CA 2.221 60.197 58.000 -0.041 0.000 1.199 176 F CB -0.558 38.357 39.000 -0.142 0.000 0.972 176 F HN 0.175 nan 8.300 nan 0.000 0.474 177 S N -0.218 115.451 115.700 -0.053 0.000 2.359 177 S HA -0.219 4.250 4.470 -0.001 0.000 0.224 177 S C 1.946 176.432 174.600 -0.191 0.000 1.035 177 S CA 1.830 59.910 58.200 -0.199 0.000 1.018 177 S CB -0.892 62.123 63.200 -0.309 0.000 0.876 177 S HN 0.527 nan 8.310 nan 0.000 0.448 178 T N 1.706 116.204 114.554 -0.094 0.000 2.607 178 T HA -0.103 4.246 4.350 -0.001 0.000 0.267 178 T C 2.071 176.709 174.700 -0.104 0.000 1.049 178 T CA 1.531 63.617 62.100 -0.022 0.000 1.162 178 T CB -1.060 67.917 68.868 0.182 0.000 0.863 178 T HN 0.556 nan 8.240 nan 0.000 0.424 179 G N -0.233 108.485 108.800 -0.136 0.000 2.453 179 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.215 179 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.215 179 G C 1.397 176.120 174.900 -0.296 0.000 1.201 179 G CA 0.855 45.837 45.100 -0.196 0.000 0.784 179 G HN 0.495 nan 8.290 nan 0.000 0.545 180 Y N 1.889 121.841 120.300 -0.580 0.000 2.128 180 Y HA -0.104 4.446 4.550 -0.001 0.000 0.284 180 Y C 2.876 178.563 175.900 -0.355 0.000 1.154 180 Y CA 1.873 59.619 58.100 -0.589 0.000 1.149 180 Y CB -0.533 37.281 38.460 -1.077 0.000 0.976 180 Y HN 0.145 nan 8.280 nan 0.000 0.505 181 G N -1.680 107.016 108.800 -0.174 0.000 2.408 181 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.217 181 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.217 181 G C 1.885 176.537 174.900 -0.414 0.000 1.150 181 G CA 0.944 45.745 45.100 -0.497 0.000 0.776 181 G HN 0.421 nan 8.290 nan 0.000 0.542 182 S N 0.931 116.464 115.700 -0.279 0.000 2.374 182 S HA -0.125 4.345 4.470 -0.001 0.000 0.227 182 S C 2.744 177.319 174.600 -0.042 0.000 1.037 182 S CA 1.489 59.619 58.200 -0.117 0.000 1.024 182 S CB -0.355 62.821 63.200 -0.040 0.000 0.861 182 S HN 0.605 nan 8.310 nan 0.000 0.456 183 A N 0.560 123.214 122.820 -0.276 0.000 1.854 183 A HA 0.040 4.359 4.320 -0.001 0.000 0.214 183 A C 2.321 179.750 177.584 -0.258 0.000 1.192 183 A CA 1.353 53.224 52.037 -0.276 0.000 0.611 183 A CB -0.723 17.960 19.000 -0.529 0.000 0.832 183 A HN 0.348 nan 8.150 nan 0.000 0.442 184 V N -0.349 119.337 119.914 -0.380 0.000 2.649 184 V HA -0.079 4.040 4.120 -0.001 0.000 0.248 184 V C 2.394 178.348 176.094 -0.233 0.000 1.054 184 V CA 2.202 64.302 62.300 -0.334 0.000 1.073 184 V CB -0.317 31.249 31.823 -0.428 0.000 0.699 184 V HN 0.646 nan 8.190 nan 0.000 0.463 185 K N -0.704 119.533 120.400 -0.273 0.000 2.262 185 K HA 0.060 4.379 4.320 -0.001 0.000 0.200 185 K C 1.923 178.420 176.600 -0.172 0.000 1.058 185 K CA 0.638 56.780 56.287 -0.242 0.000 0.974 185 K CB 0.568 32.803 32.500 -0.442 0.000 0.910 185 K HN 0.219 nan 8.250 nan 0.000 0.484 186 V N 1.121 120.939 119.914 -0.160 0.000 2.300 186 V HA -0.041 4.078 4.120 -0.001 0.000 0.241 186 V C 2.315 178.402 176.094 -0.012 0.000 1.034 186 V CA 1.899 64.153 62.300 -0.076 0.000 1.021 186 V CB -0.229 31.559 31.823 -0.059 0.000 0.662 186 V HN 0.411 nan 8.190 nan 0.000 0.458 187 A N -1.181 121.654 122.820 0.025 0.000 1.929 187 A HA -0.096 4.223 4.320 -0.001 0.000 0.216 187 A C 1.234 178.791 177.584 -0.045 0.000 1.176 187 A CA 1.074 53.138 52.037 0.045 0.000 0.628 187 A CB -0.329 18.718 19.000 0.080 0.000 0.816 187 A HN 0.588 nan 8.150 nan 0.000 0.444 188 K N -0.818 119.497 120.400 -0.142 0.000 3.372 188 K HA -0.105 4.214 4.320 -0.001 0.000 0.272 188 K C -0.470 175.893 176.600 -0.394 0.000 1.037 188 K CA 0.282 56.466 56.287 -0.171 0.000 0.777 188 K CB -2.137 30.337 32.500 -0.042 0.000 1.347 188 K HN 0.262 nan 8.250 nan 0.000 0.460 189 V N 1.378 120.906 119.914 -0.644 0.000 2.814 189 V HA -0.067 4.052 4.120 -0.001 0.000 0.307 189 V C 1.342 177.182 176.094 -0.424 0.000 1.089 189 V CA 1.051 62.751 62.300 -1.001 0.000 1.212 189 V CB 0.891 32.374 31.823 -0.566 0.000 0.912 189 V HN 0.562 nan 8.190 nan 0.000 0.497 190 T N 2.560 117.007 114.554 -0.178 0.000 2.950 190 T HA 0.441 4.790 4.350 -0.001 0.000 0.288 190 T C -0.362 174.369 174.700 0.050 0.000 1.035 190 T CA -0.800 61.322 62.100 0.037 0.000 1.028 190 T CB 1.429 70.406 68.868 0.180 0.000 1.109 190 T HN 0.631 nan 8.240 nan 0.000 0.514 191 Q N -0.095 119.727 119.800 0.035 0.000 2.311 191 Q HA 0.380 4.720 4.340 -0.001 0.000 0.272 191 Q C 1.350 177.380 176.000 0.049 0.000 1.012 191 Q CA 1.240 57.062 55.803 0.032 0.000 0.891 191 Q CB 0.056 28.806 28.738 0.021 0.000 1.201 191 Q HN 1.265 nan 8.270 nan 0.000 0.391 192 G N 2.311 111.141 108.800 0.049 0.000 2.179 192 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.260 192 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.260 192 G C 0.152 175.098 174.900 0.076 0.000 0.977 192 G CA 0.404 45.534 45.100 0.051 0.000 0.641 192 G HN 0.824 nan 8.290 nan 0.000 0.533 193 S N -0.469 115.305 115.700 0.123 0.000 2.608 193 S HA 0.638 5.108 4.470 -0.001 0.000 0.261 193 S C 0.154 174.852 174.600 0.164 0.000 1.314 193 S CA 0.607 58.918 58.200 0.185 0.000 0.992 193 S CB 1.644 65.084 63.200 0.399 0.000 0.935 193 S HN 0.588 nan 8.310 nan 0.000 0.564 194 T N 1.244 115.900 114.554 0.169 0.000 2.771 194 T HA 0.533 4.882 4.350 -0.001 0.000 0.281 194 T C -0.510 174.312 174.700 0.203 0.000 0.982 194 T CA -0.459 61.724 62.100 0.140 0.000 0.978 194 T CB 0.084 69.002 68.868 0.083 0.000 0.930 194 T HN 0.757 nan 8.240 nan 0.000 0.447 195 C N 2.790 122.211 119.300 0.201 0.000 2.493 195 C HA 0.933 5.393 4.460 -0.001 0.000 0.326 195 C C 0.411 175.518 174.990 0.195 0.000 1.200 195 C CA -0.860 58.323 59.018 0.275 0.000 1.739 195 C CB 0.770 28.707 27.740 0.327 0.000 2.300 195 C HN 1.006 nan 8.230 nan 0.000 0.500 196 A N 1.966 124.931 122.820 0.242 0.000 2.330 196 A HA 0.780 5.099 4.320 -0.001 0.000 0.313 196 A C -1.102 176.668 177.584 0.310 0.000 1.124 196 A CA -0.283 51.852 52.037 0.163 0.000 0.774 196 A CB 0.840 19.912 19.000 0.120 0.000 1.198 196 A HN 0.735 nan 8.150 nan 0.000 0.465 197 V N 2.976 122.983 119.914 0.155 0.000 2.350 197 V HA 0.373 4.492 4.120 -0.001 0.000 0.285 197 V C -1.157 175.010 176.094 0.120 0.000 1.014 197 V CA -0.257 62.185 62.300 0.237 0.000 0.831 197 V CB 0.669 32.558 31.823 0.111 0.000 1.000 197 V HN 0.709 nan 8.190 nan 0.000 0.433 198 F N 3.122 123.165 119.950 0.155 0.000 2.390 198 F HA 0.699 5.224 4.527 -0.002 0.000 0.361 198 F C 0.962 176.837 175.800 0.125 0.000 1.124 198 F CA -0.061 58.017 58.000 0.129 0.000 1.149 198 F CB 1.315 40.386 39.000 0.118 0.000 1.160 198 F HN 0.750 nan 8.300 nan 0.000 0.501 199 G N 4.260 113.197 108.800 0.228 0.000 3.445 199 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.686 199 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.686 199 G C -0.831 174.153 174.900 0.140 0.000 1.113 199 G CA -1.100 44.110 45.100 0.184 0.000 0.974 199 G HN 0.673 nan 8.290 nan 0.000 0.492 200 L N 2.678 123.979 121.223 0.130 0.000 3.108 200 L HA 0.478 4.817 4.340 -0.001 0.000 0.251 200 L C 1.542 178.469 176.870 0.095 0.000 1.315 200 L CA 0.043 54.953 54.840 0.117 0.000 1.048 200 L CB 0.240 42.393 42.059 0.156 0.000 1.432 200 L HN 0.720 nan 8.230 nan 0.000 0.543 201 G N -0.547 108.304 108.800 0.085 0.000 2.509 201 G HA2 0.354 4.313 3.960 -0.001 0.000 0.269 201 G HA3 0.354 4.313 3.960 -0.001 0.000 0.269 201 G C 1.038 175.978 174.900 0.068 0.000 1.416 201 G CA 0.194 45.335 45.100 0.068 0.000 1.052 201 G HN 0.250 nan 8.290 nan 0.000 0.542 202 G N -1.223 107.614 108.800 0.062 0.000 2.469 202 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.219 202 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.219 202 G C 1.641 176.584 174.900 0.072 0.000 1.150 202 G CA 1.575 46.718 45.100 0.072 0.000 0.763 202 G HN 0.426 nan 8.290 nan 0.000 0.561 203 V N 1.389 121.342 119.914 0.066 0.000 2.358 203 V HA -0.017 4.102 4.120 -0.001 0.000 0.246 203 V C 3.123 179.227 176.094 0.016 0.000 1.047 203 V CA 1.879 64.208 62.300 0.048 0.000 1.035 203 V CB -1.061 30.805 31.823 0.071 0.000 0.658 203 V HN 0.436 nan 8.190 nan 0.000 0.452 204 G N -0.044 108.781 108.800 0.041 0.000 2.422 204 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.218 204 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.218 204 G C 1.581 176.485 174.900 0.007 0.000 1.146 204 G CA 0.786 45.904 45.100 0.030 0.000 0.769 204 G HN 0.474 nan 8.290 nan 0.000 0.547 205 L N 0.846 122.091 121.223 0.037 0.000 2.093 205 L HA -0.045 4.294 4.340 -0.001 0.000 0.208 205 L C 3.078 179.972 176.870 0.039 0.000 1.085 205 L CA 1.113 55.983 54.840 0.049 0.000 0.755 205 L CB -0.270 41.837 42.059 0.080 0.000 0.904 205 L HN 0.144 nan 8.230 nan 0.000 0.435 206 S N -0.620 115.092 115.700 0.020 0.000 2.406 206 S HA -0.096 4.373 4.470 -0.001 0.000 0.228 206 S C 2.068 176.586 174.600 -0.136 0.000 1.020 206 S CA 0.788 58.969 58.200 -0.031 0.000 0.965 206 S CB -0.108 63.015 63.200 -0.127 0.000 0.798 206 S HN 0.147 nan 8.310 nan 0.000 0.488 207 V N 2.294 122.092 119.914 -0.193 0.000 2.343 207 V HA -0.178 3.941 4.120 -0.001 0.000 0.247 207 V C 2.072 177.975 176.094 -0.318 0.000 1.051 207 V CA 1.542 63.617 62.300 -0.376 0.000 1.036 207 V CB -0.657 30.869 31.823 -0.495 0.000 0.654 207 V HN 0.456 nan 8.190 nan 0.000 0.451 208 I N -0.822 119.651 120.570 -0.161 0.000 2.226 208 I HA -0.328 3.841 4.170 -0.001 0.000 0.245 208 I C 2.538 178.630 176.117 -0.042 0.000 1.100 208 I CA 1.866 63.114 61.300 -0.087 0.000 1.374 208 I CB -0.306 37.682 38.000 -0.019 0.000 1.057 208 I HN 0.278 nan 8.210 nan 0.000 0.413 209 M N 0.186 119.803 119.600 0.028 0.000 2.080 209 M HA -0.183 4.296 4.480 -0.001 0.000 0.260 209 M C 2.357 178.713 176.300 0.094 0.000 1.068 209 M CA 2.243 57.634 55.300 0.150 0.000 1.109 209 M CB -0.886 31.907 32.600 0.321 0.000 1.342 209 M HN 0.390 nan 8.290 nan 0.000 0.405 210 G N -0.741 107.984 108.800 -0.125 0.000 2.402 210 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.216 210 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.216 210 G C 1.481 176.167 174.900 -0.357 0.000 1.162 210 G CA 0.985 45.748 45.100 -0.561 0.000 0.777 210 G HN 0.486 nan 8.290 nan 0.000 0.539 211 C N 0.164 119.306 119.300 -0.263 0.000 2.429 211 C HA 0.042 4.502 4.460 -0.001 0.000 0.277 211 C C 2.714 177.653 174.990 -0.085 0.000 1.262 211 C CA 1.188 60.106 59.018 -0.167 0.000 1.733 211 C CB -0.643 27.033 27.740 -0.106 0.000 2.010 211 C HN 0.582 nan 8.230 nan 0.000 0.483 212 K N 1.316 121.691 120.400 -0.042 0.000 2.057 212 K HA -0.089 4.230 4.320 -0.001 0.000 0.206 212 K C 2.088 178.698 176.600 0.018 0.000 1.050 212 K CA 1.520 57.811 56.287 0.007 0.000 0.935 212 K CB -0.293 32.231 32.500 0.040 0.000 0.715 212 K HN 0.386 nan 8.250 nan 0.000 0.439 213 A N 0.838 123.673 122.820 0.025 0.000 1.969 213 A HA -0.017 4.302 4.320 -0.001 0.000 0.218 213 A C 2.186 179.766 177.584 -0.006 0.000 1.169 213 A CA 1.571 53.642 52.037 0.057 0.000 0.635 213 A CB -0.601 18.489 19.000 0.150 0.000 0.810 213 A HN 0.461 nan 8.150 nan 0.000 0.445 214 A N -1.736 121.037 122.820 -0.078 0.000 2.206 214 A HA 0.390 4.709 4.320 -0.001 0.000 0.211 214 A C 1.752 179.311 177.584 -0.041 0.000 1.158 214 A CA 1.256 53.241 52.037 -0.086 0.000 0.761 214 A CB -0.906 17.996 19.000 -0.164 0.000 0.801 214 A HN 1.882 nan 8.150 nan 0.000 0.473 215 G N -1.973 106.817 108.800 -0.016 0.000 2.132 215 G HA2 0.127 4.086 3.960 -0.001 0.000 0.234 215 G HA3 0.127 4.086 3.960 -0.001 0.000 0.234 215 G C 0.404 175.313 174.900 0.016 0.000 0.989 215 G CA 0.215 45.319 45.100 0.006 0.000 0.676 215 G HN 1.591 nan 8.290 nan 0.000 0.522 216 A N -0.206 122.621 122.820 0.012 0.000 2.531 216 A HA 0.693 5.012 4.320 -0.001 0.000 0.236 216 A C 1.666 179.276 177.584 0.044 0.000 1.062 216 A CA 1.172 53.235 52.037 0.043 0.000 0.760 216 A CB 0.431 19.462 19.000 0.052 0.000 0.995 216 A HN 1.819 nan 8.150 nan 0.000 0.501 217 A N 2.745 125.598 122.820 0.054 0.000 1.984 217 A HA 0.220 4.539 4.320 -0.001 0.000 0.214 217 A C 1.163 178.770 177.584 0.038 0.000 1.173 217 A CA 0.715 52.777 52.037 0.041 0.000 0.673 217 A CB 0.104 19.127 19.000 0.039 0.000 0.830 217 A HN 0.774 nan 8.150 nan 0.000 0.453 218 R N -1.015 119.514 120.500 0.049 0.000 2.628 218 R HA 0.691 5.030 4.340 -0.001 0.000 0.288 218 R C -1.789 174.541 176.300 0.049 0.000 0.980 218 R CA -0.324 55.799 56.100 0.038 0.000 0.891 218 R CB 1.881 32.201 30.300 0.033 0.000 1.188 218 R HN 0.208 nan 8.270 nan 0.000 0.450 219 I N 4.556 125.143 120.570 0.028 0.000 2.517 219 I HA 0.326 4.495 4.170 -0.001 0.000 0.280 219 I C -0.612 175.503 176.117 -0.005 0.000 1.061 219 I CA -0.394 60.924 61.300 0.031 0.000 1.091 219 I CB 1.671 39.684 38.000 0.022 0.000 1.205 219 I HN 0.437 nan 8.210 nan 0.000 0.459 220 I N 5.354 125.918 120.570 -0.011 0.000 2.297 220 I HA 0.368 4.538 4.170 -0.001 0.000 0.291 220 I C 0.977 177.026 176.117 -0.114 0.000 1.033 220 I CA -0.251 61.004 61.300 -0.075 0.000 1.253 220 I CB 1.144 39.093 38.000 -0.086 0.000 1.396 220 I HN 0.574 nan 8.210 nan 0.000 0.476 221 G N 5.701 114.411 108.800 -0.151 0.000 2.395 221 G HA2 0.527 4.486 3.960 -0.001 0.000 0.283 221 G HA3 0.527 4.486 3.960 -0.001 0.000 0.283 221 G C -0.602 174.166 174.900 -0.221 0.000 1.178 221 G CA -0.241 44.772 45.100 -0.144 0.000 0.837 221 G HN 0.371 nan 8.290 nan 0.000 0.518 222 V N 3.024 122.827 119.914 -0.186 0.000 2.483 222 V HA 0.526 4.645 4.120 -0.001 0.000 0.297 222 V C -0.864 175.265 176.094 0.059 0.000 1.027 222 V CA -0.730 61.452 62.300 -0.197 0.000 0.855 222 V CB 1.692 33.118 31.823 -0.661 0.000 0.995 222 V HN 0.803 nan 8.190 nan 0.000 0.424 223 D N 2.646 123.207 120.400 0.269 0.000 2.736 223 D HA 0.375 5.015 4.640 -0.001 0.000 0.223 223 D C 0.501 176.935 176.300 0.222 0.000 1.231 223 D CA -0.484 53.674 54.000 0.264 0.000 0.818 223 D CB 2.617 43.594 40.800 0.296 0.000 1.587 223 D HN 0.506 nan 8.370 nan 0.000 0.463 224 I N -0.031 120.615 120.570 0.126 0.000 3.564 224 I HA 0.238 4.407 4.170 -0.001 0.000 0.294 224 I C 0.366 176.472 176.117 -0.018 0.000 1.289 224 I CA 0.043 61.391 61.300 0.080 0.000 1.325 224 I CB -0.121 37.926 38.000 0.079 0.000 1.039 224 I HN 0.082 nan 8.210 nan 0.000 0.474 225 N N 2.479 121.128 118.700 -0.085 0.000 2.558 225 N HA 0.152 4.892 4.740 -0.001 0.000 0.242 225 N C 1.092 176.321 175.510 -0.468 0.000 0.979 225 N CA -0.494 52.450 53.050 -0.178 0.000 0.931 225 N CB 0.825 39.254 38.487 -0.095 0.000 1.122 225 N HN 0.279 nan 8.380 nan 0.000 0.508 226 K N 2.177 122.210 120.400 -0.612 0.000 2.362 226 K HA -0.077 4.242 4.320 -0.001 0.000 0.200 226 K C 0.135 176.283 176.600 -0.753 0.000 1.046 226 K CA 0.911 56.476 56.287 -1.203 0.000 0.952 226 K CB 0.234 32.369 32.500 -0.608 0.000 0.753 226 K HN 0.392 nan 8.250 nan 0.000 0.466 227 D N 1.571 121.755 120.400 -0.359 0.000 2.309 227 D HA -0.099 4.540 4.640 -0.001 0.000 0.212 227 D C 1.309 177.539 176.300 -0.116 0.000 0.968 227 D CA 0.826 54.723 54.000 -0.172 0.000 0.882 227 D CB 0.093 40.835 40.800 -0.096 0.000 0.918 227 D HN 0.201 nan 8.370 nan 0.000 0.503 228 K N 0.066 120.370 120.400 -0.159 0.000 2.366 228 K HA -0.009 4.310 4.320 -0.001 0.000 0.198 228 K C 1.642 178.343 176.600 0.167 0.000 1.044 228 K CA 0.129 56.416 56.287 0.000 0.000 0.973 228 K CB -0.211 32.302 32.500 0.022 0.000 0.767 228 K HN 0.198 nan 8.250 nan 0.000 0.475 229 F N 1.212 121.176 119.950 0.023 0.000 2.186 229 F HA -0.020 4.507 4.527 -0.001 0.000 0.299 229 F C 2.420 178.232 175.800 0.021 0.000 1.090 229 F CA 0.287 58.299 58.000 0.020 0.000 1.307 229 F CB -1.366 37.645 39.000 0.018 0.000 1.019 229 F HN -0.032 nan 8.300 nan 0.000 0.489 230 A N 0.042 122.984 122.820 0.204 0.000 1.908 230 A HA -0.251 4.068 4.320 -0.001 0.000 0.218 230 A C 2.245 179.887 177.584 0.097 0.000 1.181 230 A CA 2.140 54.250 52.037 0.122 0.000 0.627 230 A CB -0.650 18.399 19.000 0.081 0.000 0.818 230 A HN 0.235 nan 8.150 nan 0.000 0.445 231 K N 0.099 120.556 120.400 0.095 0.000 2.103 231 K HA 0.144 4.463 4.320 -0.001 0.000 0.204 231 K C 1.955 178.607 176.600 0.086 0.000 1.052 231 K CA 1.451 57.786 56.287 0.080 0.000 0.945 231 K CB -0.586 31.957 32.500 0.072 0.000 0.722 231 K HN 0.292 nan 8.250 nan 0.000 0.443 232 A N 1.119 124.004 122.820 0.108 0.000 1.908 232 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 232 A C 1.979 179.599 177.584 0.060 0.000 1.181 232 A CA 1.967 54.058 52.037 0.090 0.000 0.627 232 A CB -0.478 18.589 19.000 0.111 0.000 0.818 232 A HN 0.377 nan 8.150 nan 0.000 0.445 233 K N -0.806 119.630 120.400 0.060 0.000 2.057 233 K HA -0.151 4.168 4.320 -0.001 0.000 0.206 233 K C 2.118 178.744 176.600 0.043 0.000 1.050 233 K CA 1.355 57.665 56.287 0.038 0.000 0.935 233 K CB -0.145 32.377 32.500 0.038 0.000 0.715 233 K HN 0.676 nan 8.250 nan 0.000 0.439 234 E N 0.755 120.987 120.200 0.053 0.000 2.085 234 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 234 E C 1.563 178.197 176.600 0.057 0.000 0.994 234 E CA 1.585 58.016 56.400 0.052 0.000 0.801 234 E CB 0.173 29.905 29.700 0.054 0.000 0.743 234 E HN 0.221 nan 8.360 nan 0.000 0.453 235 V N -3.669 116.284 119.914 0.065 0.000 3.633 235 V HA 0.433 4.552 4.120 -0.001 0.000 0.283 235 V C 0.996 177.130 176.094 0.067 0.000 1.305 235 V CA 0.675 63.021 62.300 0.078 0.000 1.153 235 V CB 0.373 32.253 31.823 0.095 0.000 0.950 235 V HN 0.337 nan 8.190 nan 0.000 0.432 236 G N -0.627 108.202 108.800 0.048 0.000 2.672 236 G HA2 0.083 4.042 3.960 -0.001 0.000 0.197 236 G HA3 0.083 4.042 3.960 -0.001 0.000 0.197 236 G C 0.427 175.340 174.900 0.021 0.000 0.995 236 G CA -0.050 45.072 45.100 0.037 0.000 0.754 236 G HN 1.387 nan 8.290 nan 0.000 0.505 237 A N 1.334 124.162 122.820 0.014 0.000 2.524 237 A HA 0.549 4.868 4.320 -0.001 0.000 0.250 237 A C 1.653 179.229 177.584 -0.014 0.000 1.078 237 A CA 1.615 53.646 52.037 -0.009 0.000 0.761 237 A CB 0.210 19.194 19.000 -0.027 0.000 1.012 237 A HN 1.283 nan 8.150 nan 0.000 0.500 238 T N 0.120 114.663 114.554 -0.018 0.000 3.054 238 T HA 0.208 4.557 4.350 -0.001 0.000 0.259 238 T C 0.425 175.102 174.700 -0.038 0.000 1.092 238 T CA 1.068 63.158 62.100 -0.016 0.000 1.121 238 T CB -0.099 68.766 68.868 -0.005 0.000 0.912 238 T HN 0.734 nan 8.240 nan 0.000 0.489 239 E N -1.135 119.023 120.200 -0.071 0.000 2.392 239 E HA 0.605 4.954 4.350 -0.001 0.000 0.279 239 E C -1.768 174.705 176.600 -0.212 0.000 0.964 239 E CA -1.007 55.326 56.400 -0.112 0.000 0.777 239 E CB 2.339 31.986 29.700 -0.088 0.000 1.249 239 E HN 0.140 nan 8.360 nan 0.000 0.449 240 C N 1.346 120.438 119.300 -0.346 0.000 2.698 240 C HA 0.736 5.195 4.460 -0.001 0.000 0.309 240 C C -0.819 173.783 174.990 -0.647 0.000 1.186 240 C CA -0.545 58.059 59.018 -0.690 0.000 1.474 240 C CB 1.384 28.275 27.740 -1.415 0.000 2.020 240 C HN 0.454 nan 8.230 nan 0.000 0.474 241 V N 3.048 122.651 119.914 -0.518 0.000 2.709 241 V HA 0.530 4.649 4.120 -0.001 0.000 0.308 241 V C -0.754 175.430 176.094 0.151 0.000 1.062 241 V CA -0.446 61.791 62.300 -0.105 0.000 0.901 241 V CB 2.095 33.875 31.823 -0.072 0.000 1.003 241 V HN 0.826 nan 8.190 nan 0.000 0.425 242 N N 5.098 124.026 118.700 0.380 0.000 2.476 242 N HA 0.439 5.178 4.740 -0.001 0.000 0.257 242 N C -1.959 173.765 175.510 0.356 0.000 0.970 242 N CA -2.262 51.027 53.050 0.398 0.000 0.938 242 N CB 2.429 41.130 38.487 0.357 0.000 1.144 242 N HN 0.181 nan 8.380 nan 0.000 0.500 243 P HA -0.151 nan 4.420 nan 0.000 0.218 243 P C 0.612 178.069 177.300 0.263 0.000 1.146 243 P CA 1.416 64.679 63.100 0.273 0.000 0.813 243 P CB 0.351 32.159 31.700 0.180 0.000 0.778 244 Q N -1.083 118.825 119.800 0.180 0.000 2.369 244 Q HA -0.106 4.233 4.340 -0.001 0.000 0.206 244 Q C 1.118 177.155 176.000 0.063 0.000 0.963 244 Q CA 0.791 56.660 55.803 0.110 0.000 0.894 244 Q CB -0.365 28.416 28.738 0.072 0.000 0.965 244 Q HN 0.317 nan 8.270 nan 0.000 0.475 245 D N -0.605 119.810 120.400 0.025 0.000 2.317 245 D HA -0.037 4.602 4.640 -0.001 0.000 0.211 245 D C -0.315 175.802 176.300 -0.305 0.000 0.966 245 D CA 0.805 54.694 54.000 -0.185 0.000 0.876 245 D CB 0.186 40.770 40.800 -0.359 0.000 0.927 245 D HN 0.172 nan 8.370 nan 0.000 0.519 246 Y N 0.045 120.367 120.300 0.036 0.000 2.457 246 Y HA 0.318 4.868 4.550 -0.001 0.000 0.333 246 Y C 1.535 177.451 175.900 0.026 0.000 1.119 246 Y CA -0.712 57.405 58.100 0.028 0.000 1.143 246 Y CB 1.490 39.966 38.460 0.028 0.000 1.230 246 Y HN -0.420 nan 8.280 nan 0.000 0.469 247 K N 1.045 121.553 120.400 0.180 0.000 2.393 247 K HA 0.050 4.369 4.320 -0.001 0.000 0.193 247 K C -0.124 176.537 176.600 0.102 0.000 1.026 247 K CA 0.302 56.654 56.287 0.108 0.000 1.064 247 K CB 0.290 32.833 32.500 0.071 0.000 0.833 247 K HN 0.590 nan 8.250 nan 0.000 0.521 248 K N 0.792 121.268 120.400 0.127 0.000 2.350 248 K HA 0.426 4.745 4.320 -0.001 0.000 0.241 248 K C -2.985 173.645 176.600 0.049 0.000 0.994 248 K CA -2.253 54.074 56.287 0.067 0.000 0.839 248 K CB 1.064 33.591 32.500 0.044 0.000 1.244 248 K HN -0.343 nan 8.250 nan 0.000 0.443 249 P HA -0.025 nan 4.420 nan 0.000 0.266 249 P C 0.467 177.751 177.300 -0.027 0.000 1.195 249 P CA -0.320 62.787 63.100 0.013 0.000 0.768 249 P CB 0.340 32.042 31.700 0.005 0.000 0.838 250 I N 2.406 122.973 120.570 -0.006 0.000 2.361 250 I HA -0.249 3.920 4.170 -0.001 0.000 0.251 250 I C 2.211 178.311 176.117 -0.028 0.000 1.133 250 I CA 1.467 62.735 61.300 -0.053 0.000 1.413 250 I CB -0.737 37.290 38.000 0.044 0.000 1.073 250 I HN 0.397 nan 8.210 nan 0.000 0.424 251 Q N 0.084 119.898 119.800 0.023 0.000 2.135 251 Q HA -0.258 4.081 4.340 -0.001 0.000 0.204 251 Q C 1.824 177.800 176.000 -0.040 0.000 0.981 251 Q CA 1.874 57.684 55.803 0.011 0.000 0.856 251 Q CB -0.840 27.888 28.738 -0.016 0.000 0.902 251 Q HN 0.604 nan 8.270 nan 0.000 0.425 252 E N 0.719 120.886 120.200 -0.056 0.000 2.031 252 E HA -0.130 4.219 4.350 -0.001 0.000 0.193 252 E C 2.309 178.854 176.600 -0.092 0.000 0.994 252 E CA 1.508 57.869 56.400 -0.064 0.000 0.800 252 E CB -0.012 29.656 29.700 -0.053 0.000 0.752 252 E HN 0.189 nan 8.360 nan 0.000 0.447 253 V N 1.638 121.460 119.914 -0.154 0.000 2.282 253 V HA -0.293 3.826 4.120 -0.001 0.000 0.249 253 V C 2.379 178.370 176.094 -0.171 0.000 1.057 253 V CA 1.689 63.847 62.300 -0.238 0.000 1.032 253 V CB -0.504 30.984 31.823 -0.559 0.000 0.645 253 V HN 0.267 nan 8.190 nan 0.000 0.447 254 L N -0.639 120.501 121.223 -0.138 0.000 2.093 254 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 254 L C 2.621 179.455 176.870 -0.060 0.000 1.085 254 L CA 1.764 56.551 54.840 -0.089 0.000 0.755 254 L CB -0.922 41.111 42.059 -0.042 0.000 0.904 254 L HN 0.346 nan 8.230 nan 0.000 0.435 255 T N -1.016 113.502 114.554 -0.059 0.000 2.746 255 T HA -0.205 4.144 4.350 -0.001 0.000 0.267 255 T C 1.831 176.501 174.700 -0.051 0.000 1.039 255 T CA 1.198 63.263 62.100 -0.058 0.000 1.142 255 T CB -0.110 68.719 68.868 -0.065 0.000 0.866 255 T HN 0.296 nan 8.240 nan 0.000 0.444 256 E N 1.212 121.380 120.200 -0.053 0.000 2.051 256 E HA -0.130 4.219 4.350 -0.001 0.000 0.192 256 E C 2.324 178.904 176.600 -0.033 0.000 0.991 256 E CA 1.209 57.585 56.400 -0.040 0.000 0.799 256 E CB -0.194 29.480 29.700 -0.042 0.000 0.748 256 E HN 0.637 nan 8.360 nan 0.000 0.449 257 M N -0.296 119.279 119.600 -0.041 0.000 2.374 257 M HA -0.035 4.444 4.480 -0.001 0.000 0.264 257 M C 1.759 178.047 176.300 -0.020 0.000 1.067 257 M CA 1.634 56.916 55.300 -0.030 0.000 1.103 257 M CB -0.204 32.373 32.600 -0.039 0.000 1.402 257 M HN -0.083 nan 8.290 nan 0.000 0.444 258 S N -0.532 115.155 115.700 -0.023 0.000 2.572 258 S HA 0.252 4.721 4.470 -0.001 0.000 0.228 258 S C -0.073 174.522 174.600 -0.008 0.000 0.963 258 S CA -0.393 57.801 58.200 -0.010 0.000 0.939 258 S CB -0.813 62.381 63.200 -0.011 0.000 0.804 258 S HN 0.717 nan 8.310 nan 0.000 0.480 259 N N 1.278 119.969 118.700 -0.014 0.000 2.727 259 N HA -0.125 4.614 4.740 -0.001 0.000 0.251 259 N C 0.572 176.071 175.510 -0.019 0.000 1.040 259 N CA 0.379 53.422 53.050 -0.011 0.000 0.712 259 N CB -1.458 37.029 38.487 0.001 0.000 0.912 259 N HN 0.877 nan 8.380 nan 0.000 0.545 260 G N -1.726 107.052 108.800 -0.037 0.000 2.159 260 G HA2 0.345 4.304 3.960 -0.001 0.000 0.170 260 G HA3 0.345 4.304 3.960 -0.001 0.000 0.170 260 G C 0.375 175.218 174.900 -0.096 0.000 1.007 260 G CA 0.043 45.106 45.100 -0.061 0.000 0.672 260 G HN 1.462 nan 8.290 nan 0.000 0.507 261 G N -1.920 106.831 108.800 -0.081 0.000 2.742 261 G HA2 0.480 4.439 3.960 -0.001 0.000 0.686 261 G HA3 0.480 4.439 3.960 -0.001 0.000 0.686 261 G C 0.075 174.925 174.900 -0.084 0.000 1.220 261 G CA 0.151 45.187 45.100 -0.106 0.000 0.783 261 G HN 1.946 nan 8.290 nan 0.000 0.646 262 V N -0.504 119.372 119.914 -0.063 0.000 3.083 262 V HA 0.588 4.707 4.120 -0.001 0.000 0.306 262 V C 1.187 177.237 176.094 -0.074 0.000 1.077 262 V CA 0.647 62.933 62.300 -0.024 0.000 1.073 262 V CB 1.502 33.341 31.823 0.026 0.000 1.081 262 V HN 0.718 nan 8.190 nan 0.000 0.474 263 D N 0.831 121.198 120.400 -0.055 0.000 2.123 263 D HA 0.049 4.688 4.640 -0.001 0.000 0.200 263 D C -0.034 175.872 176.300 -0.656 0.000 0.976 263 D CA 1.978 55.799 54.000 -0.297 0.000 0.831 263 D CB 0.069 40.709 40.800 -0.266 0.000 0.974 263 D HN 0.570 nan 8.370 nan 0.000 0.469 264 F N -0.074 119.874 119.950 -0.003 0.000 2.561 264 F HA 0.252 4.779 4.527 -0.001 0.000 0.313 264 F C 0.034 175.728 175.800 -0.177 0.000 1.126 264 F CA -0.995 56.927 58.000 -0.131 0.000 0.918 264 F CB 2.123 41.081 39.000 -0.070 0.000 1.199 264 F HN -0.315 nan 8.300 nan 0.000 0.444 265 S N 1.769 117.349 115.700 -0.200 0.000 2.568 265 S HA 0.876 5.345 4.470 -0.001 0.000 0.293 265 S C -1.401 172.964 174.600 -0.391 0.000 1.089 265 S CA -0.694 57.457 58.200 -0.082 0.000 0.945 265 S CB 1.712 64.943 63.200 0.052 0.000 1.077 265 S HN 0.347 nan 8.310 nan 0.000 0.485 266 F N 0.665 120.756 119.950 0.234 0.000 2.539 266 F HA 0.476 5.002 4.527 -0.001 0.000 0.318 266 F C 0.224 176.146 175.800 0.205 0.000 1.135 266 F CA -0.607 57.501 58.000 0.181 0.000 0.915 266 F CB 1.984 41.067 39.000 0.138 0.000 1.176 266 F HN 0.611 nan 8.300 nan 0.000 0.440 267 E N 3.140 123.497 120.200 0.262 0.000 2.081 267 E HA 0.377 4.726 4.350 -0.001 0.000 0.281 267 E C -0.814 175.911 176.600 0.209 0.000 0.986 267 E CA -0.117 56.390 56.400 0.179 0.000 0.796 267 E CB 1.489 31.229 29.700 0.067 0.000 1.085 267 E HN 0.517 nan 8.360 nan 0.000 0.398 268 V N 6.488 126.543 119.914 0.235 0.000 2.804 268 V HA 0.235 4.354 4.120 -0.001 0.000 0.360 268 V C 0.778 176.975 176.094 0.171 0.000 1.282 268 V CA -0.047 62.364 62.300 0.184 0.000 1.274 268 V CB -0.456 31.464 31.823 0.163 0.000 1.415 268 V HN 0.611 nan 8.190 nan 0.000 0.610 269 I N 0.374 121.045 120.570 0.167 0.000 3.669 269 I HA 0.573 4.742 4.170 -0.001 0.000 0.255 269 I C 1.579 177.792 176.117 0.161 0.000 1.144 269 I CA 0.709 62.107 61.300 0.163 0.000 1.447 269 I CB 0.638 38.739 38.000 0.168 0.000 1.622 269 I HN 0.423 nan 8.210 nan 0.000 0.435 270 G N 2.432 111.305 108.800 0.122 0.000 2.186 270 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.130 270 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.130 270 G C -0.218 174.709 174.900 0.044 0.000 1.031 270 G CA -0.676 44.474 45.100 0.084 0.000 0.697 270 G HN 0.198 nan 8.290 nan 0.000 0.494 271 R N -0.459 120.072 120.500 0.050 0.000 2.637 271 R HA 0.639 4.978 4.340 -0.001 0.000 0.291 271 R C 1.499 177.814 176.300 0.024 0.000 0.963 271 R CA -0.970 55.151 56.100 0.035 0.000 0.901 271 R CB 1.405 31.736 30.300 0.052 0.000 1.160 271 R HN 0.080 nan 8.270 nan 0.000 0.457 272 L N 1.593 122.826 121.223 0.017 0.000 2.042 272 L HA -0.253 4.087 4.340 -0.001 0.000 0.210 272 L C 2.055 178.943 176.870 0.029 0.000 1.076 272 L CA 1.590 56.444 54.840 0.024 0.000 0.749 272 L CB -0.451 41.619 42.059 0.017 0.000 0.893 272 L HN 0.787 nan 8.230 nan 0.000 0.432 273 D N -0.527 119.885 120.400 0.020 0.000 2.144 273 D HA -0.181 4.458 4.640 -0.001 0.000 0.200 273 D C 1.836 178.125 176.300 -0.019 0.000 0.978 273 D CA 1.952 55.958 54.000 0.009 0.000 0.833 273 D CB -0.557 40.254 40.800 0.018 0.000 0.961 273 D HN 0.391 nan 8.370 nan 0.000 0.470 274 T N -1.710 112.833 114.554 -0.020 0.000 3.023 274 T HA 0.036 4.385 4.350 -0.001 0.000 0.266 274 T C 2.259 176.839 174.700 -0.200 0.000 1.093 274 T CA 0.438 62.472 62.100 -0.110 0.000 1.129 274 T CB -0.298 68.562 68.868 -0.013 0.000 0.899 274 T HN 0.048 nan 8.240 nan 0.000 0.491 275 M N 0.873 120.443 119.600 -0.050 0.000 2.099 275 M HA -0.026 4.453 4.480 -0.001 0.000 0.262 275 M C 2.425 178.757 176.300 0.054 0.000 1.067 275 M CA 1.321 56.655 55.300 0.058 0.000 1.124 275 M CB -0.435 32.264 32.600 0.165 0.000 1.353 275 M HN 0.134 nan 8.290 nan 0.000 0.410 276 V N -0.435 119.487 119.914 0.014 0.000 2.358 276 V HA -0.223 3.897 4.120 -0.001 0.000 0.246 276 V C 2.271 178.238 176.094 -0.212 0.000 1.047 276 V CA 2.080 64.317 62.300 -0.106 0.000 1.035 276 V CB -1.012 30.781 31.823 -0.051 0.000 0.658 276 V HN 0.496 nan 8.190 nan 0.000 0.452 277 T N 0.492 114.927 114.554 -0.199 0.000 2.746 277 T HA -0.153 4.196 4.350 -0.001 0.000 0.267 277 T C 2.085 176.576 174.700 -0.348 0.000 1.039 277 T CA 1.673 63.641 62.100 -0.219 0.000 1.142 277 T CB -0.405 68.367 68.868 -0.159 0.000 0.866 277 T HN 0.566 nan 8.240 nan 0.000 0.444 278 A N 1.260 123.717 122.820 -0.605 0.000 1.933 278 A HA 0.009 4.328 4.320 -0.001 0.000 0.218 278 A C 2.294 179.691 177.584 -0.311 0.000 1.175 278 A CA 1.082 52.757 52.037 -0.603 0.000 0.628 278 A CB -0.844 17.793 19.000 -0.605 0.000 0.814 278 A HN 0.477 nan 8.150 nan 0.000 0.444 279 L N -0.151 120.844 121.223 -0.380 0.000 2.017 279 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 279 L C 2.605 179.237 176.870 -0.396 0.000 1.073 279 L CA 2.200 56.714 54.840 -0.544 0.000 0.745 279 L CB -0.475 40.968 42.059 -1.027 0.000 0.894 279 L HN 0.412 nan 8.230 nan 0.000 0.432 280 S N -0.372 115.133 115.700 -0.326 0.000 2.383 280 S HA -0.236 4.233 4.470 -0.001 0.000 0.229 280 S C 2.011 176.509 174.600 -0.170 0.000 1.030 280 S CA 1.383 59.443 58.200 -0.233 0.000 1.002 280 S CB -0.843 62.251 63.200 -0.177 0.000 0.829 280 S HN 0.813 nan 8.310 nan 0.000 0.467 281 C N 2.173 121.400 119.300 -0.122 0.000 2.472 281 C HA 0.239 4.698 4.460 -0.001 0.000 0.278 281 C C 1.624 176.565 174.990 -0.082 0.000 1.447 281 C CA -1.125 57.861 59.018 -0.053 0.000 1.773 281 C CB -2.407 25.382 27.740 0.081 0.000 1.793 281 C HN 0.688 nan 8.230 nan 0.000 0.544 282 C N 0.935 120.151 119.300 -0.140 0.000 2.534 282 C HA 0.410 4.869 4.460 -0.001 0.000 0.385 282 C C 0.592 175.440 174.990 -0.237 0.000 1.264 282 C CA -0.627 58.287 59.018 -0.174 0.000 2.342 282 C CB 0.131 27.753 27.740 -0.197 0.000 2.564 282 C HN 0.659 nan 8.230 nan 0.000 0.603 283 Q N 2.157 121.774 119.800 -0.305 0.000 2.247 283 Q HA -0.018 4.321 4.340 -0.001 0.000 0.288 283 Q C 1.528 177.250 176.000 -0.463 0.000 1.079 283 Q CA 0.984 56.517 55.803 -0.450 0.000 0.932 283 Q CB 0.644 28.913 28.738 -0.781 0.000 1.133 283 Q HN 1.044 nan 8.270 nan 0.000 0.377 284 E N 3.339 123.331 120.200 -0.348 0.000 2.219 284 E HA -0.235 4.115 4.350 -0.001 0.000 0.198 284 E C 0.878 177.321 176.600 -0.261 0.000 0.998 284 E CA 1.460 57.698 56.400 -0.269 0.000 0.818 284 E CB 0.004 29.586 29.700 -0.196 0.000 0.741 284 E HN 0.582 nan 8.360 nan 0.000 0.477 285 A N 0.461 123.074 122.820 -0.344 0.000 1.997 285 A HA 0.047 4.366 4.320 -0.001 0.000 0.212 285 A C 1.201 178.708 177.584 -0.128 0.000 1.178 285 A CA 0.711 52.625 52.037 -0.204 0.000 0.698 285 A CB -0.170 18.752 19.000 -0.129 0.000 0.842 285 A HN 0.543 nan 8.150 nan 0.000 0.458 286 Y N -2.796 117.438 120.300 -0.110 0.000 2.728 286 Y HA 0.541 5.090 4.550 -0.002 0.000 0.256 286 Y C 0.717 176.501 175.900 -0.192 0.000 1.112 286 Y CA -1.236 56.788 58.100 -0.127 0.000 1.240 286 Y CB -0.871 37.519 38.460 -0.116 0.000 1.337 286 Y HN 0.097 nan 8.280 nan 0.000 0.559 287 G N 1.242 109.882 108.800 -0.266 0.000 2.594 287 G HA2 0.452 4.411 3.960 -0.001 0.000 0.243 287 G HA3 0.452 4.411 3.960 -0.001 0.000 0.243 287 G C -0.986 173.790 174.900 -0.206 0.000 1.229 287 G CA -0.155 44.788 45.100 -0.262 0.000 0.843 287 G HN 0.111 nan 8.290 nan 0.000 0.578 288 V N 0.301 120.065 119.914 -0.251 0.000 2.588 288 V HA 0.614 4.733 4.120 -0.001 0.000 0.304 288 V C -0.043 175.978 176.094 -0.122 0.000 1.042 288 V CA -0.724 61.505 62.300 -0.118 0.000 0.877 288 V CB 1.857 33.688 31.823 0.012 0.000 0.996 288 V HN 0.795 nan 8.190 nan 0.000 0.425 289 S N 3.377 119.036 115.700 -0.068 0.000 2.561 289 S HA 0.772 5.241 4.470 -0.001 0.000 0.303 289 S C -1.026 173.621 174.600 0.079 0.000 1.110 289 S CA -0.426 57.731 58.200 -0.072 0.000 1.034 289 S CB 1.561 64.697 63.200 -0.107 0.000 1.010 289 S HN 0.483 nan 8.310 nan 0.000 0.482 290 V N 6.415 126.289 119.914 -0.066 0.000 2.417 290 V HA 0.498 4.617 4.120 -0.001 0.000 0.291 290 V C -0.181 175.980 176.094 0.111 0.000 1.024 290 V CA -0.675 61.648 62.300 0.038 0.000 0.861 290 V CB 1.442 33.293 31.823 0.045 0.000 0.985 290 V HN 0.825 nan 8.190 nan 0.000 0.436 291 I N 4.730 125.337 120.570 0.062 0.000 2.371 291 I HA 0.248 4.418 4.170 -0.001 0.000 0.290 291 I C 0.696 176.842 176.117 0.050 0.000 1.028 291 I CA 0.079 61.406 61.300 0.045 0.000 1.345 291 I CB 1.577 39.530 38.000 -0.079 0.000 1.407 291 I HN 0.409 nan 8.210 nan 0.000 0.501 292 V N 4.896 124.868 119.914 0.096 0.000 3.219 292 V HA 0.164 4.284 4.120 -0.001 0.000 0.240 292 V C 1.267 177.413 176.094 0.086 0.000 1.222 292 V CA 0.210 62.566 62.300 0.094 0.000 1.181 292 V CB 0.240 32.140 31.823 0.127 0.000 0.941 292 V HN 0.864 nan 8.190 nan 0.000 0.471 293 G N 0.967 109.825 108.800 0.097 0.000 2.414 293 G HA2 0.329 4.288 3.960 -0.001 0.000 0.236 293 G HA3 0.329 4.288 3.960 -0.001 0.000 0.236 293 G C -0.422 174.516 174.900 0.065 0.000 1.293 293 G CA 0.123 45.285 45.100 0.104 0.000 0.869 293 G HN 0.123 nan 8.290 nan 0.000 0.556 294 V N 5.688 125.657 119.914 0.091 0.000 2.406 294 V HA 0.291 4.410 4.120 -0.001 0.000 0.272 294 V C -1.506 174.532 176.094 -0.093 0.000 1.043 294 V CA -1.192 61.113 62.300 0.009 0.000 0.915 294 V CB 1.408 33.264 31.823 0.055 0.000 0.988 294 V HN 0.695 nan 8.190 nan 0.000 0.466 295 P HA 0.403 nan 4.420 nan 0.000 0.282 295 P C -2.858 174.359 177.300 -0.139 0.000 1.259 295 P CA -2.423 60.617 63.100 -0.100 0.000 0.826 295 P CB 0.282 31.942 31.700 -0.066 0.000 1.064 296 P HA 0.047 nan 4.420 nan 0.000 0.264 296 P C -0.212 177.044 177.300 -0.073 0.000 1.193 296 P CA 0.379 63.416 63.100 -0.103 0.000 0.763 296 P CB -0.200 31.462 31.700 -0.063 0.000 0.810 297 D N 2.449 122.810 120.400 -0.066 0.000 2.648 297 D HA -0.072 4.567 4.640 -0.001 0.000 0.229 297 D C 0.169 176.449 176.300 -0.032 0.000 1.119 297 D CA 1.271 55.246 54.000 -0.042 0.000 0.850 297 D CB -0.014 40.768 40.800 -0.029 0.000 1.169 297 D HN 0.313 nan 8.370 nan 0.000 0.489 298 S N 0.370 116.053 115.700 -0.029 0.000 3.358 298 S HA -0.276 4.193 4.470 -0.001 0.000 0.309 298 S C -0.094 174.492 174.600 -0.023 0.000 1.247 298 S CA 0.749 58.935 58.200 -0.023 0.000 0.961 298 S CB -1.303 61.888 63.200 -0.015 0.000 1.074 298 S HN 0.712 nan 8.310 nan 0.000 0.625 299 Q N 0.703 120.486 119.800 -0.028 0.000 2.230 299 Q HA 0.437 4.776 4.340 -0.001 0.000 0.253 299 Q C 0.007 175.993 176.000 -0.023 0.000 0.919 299 Q CA -0.342 55.448 55.803 -0.022 0.000 0.908 299 Q CB 0.908 29.633 28.738 -0.021 0.000 1.245 299 Q HN 0.408 nan 8.270 nan 0.000 0.437 300 N N 1.741 120.432 118.700 -0.015 0.000 2.443 300 N HA 0.330 5.069 4.740 -0.001 0.000 0.295 300 N C -0.882 174.628 175.510 0.000 0.000 1.076 300 N CA -0.529 52.514 53.050 -0.013 0.000 0.919 300 N CB 0.998 39.480 38.487 -0.008 0.000 1.176 300 N HN 0.292 nan 8.380 nan 0.000 0.487 301 L N -0.425 120.804 121.223 0.010 0.000 2.439 301 L HA 0.624 4.963 4.340 -0.001 0.000 0.259 301 L C 0.302 177.200 176.870 0.047 0.000 1.129 301 L CA -0.345 54.517 54.840 0.037 0.000 0.803 301 L CB 0.905 43.010 42.059 0.077 0.000 1.161 301 L HN 0.238 nan 8.230 nan 0.000 0.462 302 S N 1.192 116.921 115.700 0.049 0.000 2.478 302 S HA 0.905 5.374 4.470 -0.001 0.000 0.312 302 S C -0.639 173.987 174.600 0.043 0.000 1.094 302 S CA -0.619 57.605 58.200 0.039 0.000 1.081 302 S CB 0.701 63.913 63.200 0.019 0.000 1.007 302 S HN 0.771 nan 8.310 nan 0.000 0.475 303 M N 3.056 122.681 119.600 0.042 0.000 2.603 303 M HA 0.572 5.051 4.480 -0.001 0.000 0.275 303 M C -1.227 175.071 176.300 -0.004 0.000 1.226 303 M CA -0.782 54.525 55.300 0.012 0.000 0.870 303 M CB 1.112 33.727 32.600 0.026 0.000 1.716 303 M HN 0.345 nan 8.290 nan 0.000 0.482 304 N N 2.435 121.110 118.700 -0.042 0.000 2.408 304 N HA 0.418 5.158 4.740 -0.001 0.000 0.257 304 N C -1.981 173.499 175.510 -0.051 0.000 1.064 304 N CA -1.825 51.200 53.050 -0.042 0.000 0.952 304 N CB 1.368 39.822 38.487 -0.054 0.000 1.093 304 N HN 0.593 nan 8.380 nan 0.000 0.490 305 P HA -0.122 nan 4.420 nan 0.000 0.228 305 P C 1.312 178.588 177.300 -0.040 0.000 1.151 305 P CA 0.546 63.635 63.100 -0.019 0.000 0.770 305 P CB 0.327 32.028 31.700 0.002 0.000 0.786 306 M N -0.381 119.188 119.600 -0.051 0.000 2.279 306 M HA -0.046 4.433 4.480 -0.001 0.000 0.264 306 M C 1.975 178.223 176.300 -0.087 0.000 1.062 306 M CA 1.203 56.467 55.300 -0.060 0.000 1.099 306 M CB -1.502 31.064 32.600 -0.055 0.000 1.394 306 M HN -0.134 nan 8.290 nan 0.000 0.426 307 L N -1.501 119.652 121.223 -0.117 0.000 2.131 307 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 307 L C 2.013 178.785 176.870 -0.163 0.000 1.092 307 L CA 1.008 55.747 54.840 -0.168 0.000 0.759 307 L CB -0.606 41.306 42.059 -0.245 0.000 0.903 307 L HN 0.307 nan 8.230 nan 0.000 0.435 308 L N -1.730 119.424 121.223 -0.117 0.000 2.253 308 L HA -0.078 4.261 4.340 -0.001 0.000 0.205 308 L C 2.307 179.144 176.870 -0.055 0.000 1.078 308 L CA -0.090 54.703 54.840 -0.078 0.000 0.805 308 L CB -0.261 41.788 42.059 -0.018 0.000 0.963 308 L HN 0.154 nan 8.230 nan 0.000 0.459 309 L N 0.506 121.701 121.223 -0.047 0.000 2.129 309 L HA -0.196 4.143 4.340 -0.001 0.000 0.212 309 L C 2.809 179.652 176.870 -0.045 0.000 1.087 309 L CA 2.171 56.989 54.840 -0.036 0.000 0.757 309 L CB -1.215 40.825 42.059 -0.032 0.000 0.896 309 L HN 0.395 nan 8.230 nan 0.000 0.434 310 S N -1.489 114.173 115.700 -0.065 0.000 2.447 310 S HA 0.077 4.546 4.470 -0.001 0.000 0.233 310 S C 1.565 176.124 174.600 -0.069 0.000 1.006 310 S CA 0.831 58.989 58.200 -0.071 0.000 0.957 310 S CB 0.100 63.243 63.200 -0.095 0.000 0.773 310 S HN 0.527 nan 8.310 nan 0.000 0.507 311 G N 0.406 109.166 108.800 -0.068 0.000 2.559 311 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.202 311 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.202 311 G C 0.066 174.926 174.900 -0.067 0.000 0.992 311 G CA -0.699 44.370 45.100 -0.052 0.000 0.764 311 G HN 0.405 nan 8.290 nan 0.000 0.525 312 R N 0.806 121.244 120.500 -0.104 0.000 2.734 312 R HA 0.463 4.802 4.340 -0.001 0.000 0.266 312 R C -0.350 175.914 176.300 -0.060 0.000 1.044 312 R CA 0.810 56.836 56.100 -0.124 0.000 1.128 312 R CB 0.357 30.542 30.300 -0.192 0.000 1.010 312 R HN 0.132 nan 8.270 nan 0.000 0.461 313 T N 2.102 116.632 114.554 -0.039 0.000 2.779 313 T HA 0.226 4.575 4.350 -0.001 0.000 0.280 313 T C -1.256 173.507 174.700 0.105 0.000 0.987 313 T CA -0.477 61.644 62.100 0.035 0.000 0.966 313 T CB 0.814 69.704 68.868 0.036 0.000 0.933 313 T HN 0.384 nan 8.240 nan 0.000 0.442 314 W N 5.461 126.726 121.300 -0.059 0.000 2.532 314 W HA 0.603 5.262 4.660 -0.002 0.000 0.321 314 W C -0.530 175.956 176.519 -0.054 0.000 1.037 314 W CA -1.670 55.635 57.345 -0.067 0.000 1.220 314 W CB 1.013 30.433 29.460 -0.066 0.000 1.361 314 W HN 0.707 nan 8.180 nan 0.000 0.468 315 K N 3.613 124.093 120.400 0.133 0.000 2.522 315 K HA 0.947 5.266 4.320 -0.001 0.000 0.275 315 K C -0.555 175.974 176.600 -0.119 0.000 1.006 315 K CA -1.110 55.150 56.287 -0.046 0.000 0.890 315 K CB 1.820 34.320 32.500 0.001 0.000 1.475 315 K HN 0.506 nan 8.250 nan 0.000 0.441 316 G N -0.631 108.085 108.800 -0.141 0.000 2.725 316 G HA2 0.804 4.763 3.960 -0.001 0.000 0.288 316 G HA3 0.804 4.763 3.960 -0.001 0.000 0.288 316 G C -1.751 173.089 174.900 -0.099 0.000 1.399 316 G CA -0.663 44.361 45.100 -0.127 0.000 0.859 316 G HN 0.788 nan 8.290 nan 0.000 0.479 317 A N -0.585 122.188 122.820 -0.078 0.000 2.612 317 A HA 0.744 5.063 4.320 -0.001 0.000 0.293 317 A C -1.431 176.129 177.584 -0.041 0.000 1.075 317 A CA -0.569 51.423 52.037 -0.074 0.000 0.680 317 A CB 1.064 20.032 19.000 -0.055 0.000 1.279 317 A HN 0.725 nan 8.150 nan 0.000 0.411 318 I N 1.017 121.570 120.570 -0.028 0.000 2.377 318 I HA 0.456 4.625 4.170 -0.001 0.000 0.293 318 I C 0.175 176.448 176.117 0.260 0.000 0.987 318 I CA -0.261 61.103 61.300 0.107 0.000 1.185 318 I CB 1.119 39.136 38.000 0.027 0.000 1.341 318 I HN 0.794 nan 8.210 nan 0.000 0.455 319 F N 6.433 126.490 119.950 0.178 0.000 3.091 319 F HA -0.257 4.270 4.527 -0.001 0.000 0.288 319 F C 1.172 177.043 175.800 0.119 0.000 0.907 319 F CA 0.777 58.882 58.000 0.175 0.000 1.028 319 F CB -1.261 37.722 39.000 -0.028 0.000 1.022 319 F HN 0.850 nan 8.300 nan 0.000 0.665 320 G N 0.043 108.803 108.800 -0.067 0.000 2.187 320 G HA2 0.077 4.036 3.960 -0.001 0.000 0.261 320 G HA3 0.077 4.036 3.960 -0.001 0.000 0.261 320 G C 2.304 176.940 174.900 -0.441 0.000 1.000 320 G CA 1.206 46.138 45.100 -0.280 0.000 0.718 320 G HN 2.374 nan 8.290 nan 0.000 0.519 321 G N -2.010 106.655 108.800 -0.224 0.000 2.184 321 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.264 321 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.264 321 G C 0.381 175.179 174.900 -0.170 0.000 0.975 321 G CA 0.519 45.504 45.100 -0.191 0.000 0.642 321 G HN 1.188 nan 8.290 nan 0.000 0.536 322 F N 1.682 121.601 119.950 -0.051 0.000 2.504 322 F HA 0.379 4.906 4.527 -0.001 0.000 0.369 322 F C 1.343 177.227 175.800 0.140 0.000 1.082 322 F CA -0.251 57.745 58.000 -0.007 0.000 1.216 322 F CB 0.717 39.609 39.000 -0.179 0.000 1.108 322 F HN -0.065 nan 8.300 nan 0.000 0.554 323 K N 2.636 123.223 120.400 0.311 0.000 2.395 323 K HA 0.021 4.340 4.320 -0.001 0.000 0.283 323 K C 1.244 177.988 176.600 0.240 0.000 1.068 323 K CA 0.170 56.589 56.287 0.219 0.000 1.039 323 K CB 0.459 33.051 32.500 0.154 0.000 0.924 323 K HN 0.806 nan 8.250 nan 0.000 0.468 324 S N 3.524 119.350 115.700 0.210 0.000 2.353 324 S HA -0.250 4.219 4.470 -0.001 0.000 0.222 324 S C 1.872 176.534 174.600 0.103 0.000 1.035 324 S CA 1.024 59.339 58.200 0.192 0.000 1.025 324 S CB -0.097 63.037 63.200 -0.110 0.000 0.902 324 S HN 0.645 nan 8.310 nan 0.000 0.440 325 K N 0.967 121.393 120.400 0.043 0.000 2.097 325 K HA -0.114 4.205 4.320 -0.001 0.000 0.205 325 K C 1.473 178.098 176.600 0.042 0.000 1.050 325 K CA 1.542 57.845 56.287 0.026 0.000 0.938 325 K CB -0.238 32.264 32.500 0.004 0.000 0.718 325 K HN 0.328 nan 8.250 nan 0.000 0.442 326 D N -0.163 120.273 120.400 0.059 0.000 2.144 326 D HA -0.077 4.563 4.640 -0.001 0.000 0.200 326 D C 1.803 178.136 176.300 0.054 0.000 0.978 326 D CA 1.123 55.158 54.000 0.058 0.000 0.833 326 D CB 0.050 40.893 40.800 0.072 0.000 0.961 326 D HN 0.124 nan 8.370 nan 0.000 0.470 327 S N -0.135 115.604 115.700 0.066 0.000 2.421 327 S HA -0.011 4.459 4.470 -0.001 0.000 0.224 327 S C 2.350 176.912 174.600 -0.063 0.000 1.035 327 S CA -0.012 58.171 58.200 -0.027 0.000 0.953 327 S CB 0.035 63.156 63.200 -0.131 0.000 0.810 327 S HN 0.032 nan 8.310 nan 0.000 0.497 328 V N 3.375 123.303 119.914 0.023 0.000 2.250 328 V HA -0.173 3.946 4.120 -0.001 0.000 0.250 328 V C -0.720 175.391 176.094 0.028 0.000 1.060 328 V CA 2.095 64.424 62.300 0.048 0.000 1.030 328 V CB -1.730 30.151 31.823 0.096 0.000 0.643 328 V HN 0.333 nan 8.190 nan 0.000 0.445 329 P HA -0.144 nan 4.420 nan 0.000 0.216 329 P C 1.561 178.877 177.300 0.025 0.000 1.150 329 P CA 1.488 64.603 63.100 0.024 0.000 0.837 329 P CB -0.068 31.645 31.700 0.021 0.000 0.786 330 K N -0.768 119.643 120.400 0.018 0.000 2.103 330 K HA -0.014 4.305 4.320 -0.001 0.000 0.204 330 K C 2.092 178.722 176.600 0.050 0.000 1.052 330 K CA 0.924 57.228 56.287 0.027 0.000 0.945 330 K CB -0.601 31.913 32.500 0.023 0.000 0.722 330 K HN 0.143 nan 8.250 nan 0.000 0.443 331 L N 0.522 121.764 121.223 0.032 0.000 2.056 331 L HA -0.180 4.159 4.340 -0.001 0.000 0.207 331 L C 2.290 179.286 176.870 0.210 0.000 1.078 331 L CA 0.839 55.764 54.840 0.142 0.000 0.749 331 L CB -0.402 41.666 42.059 0.015 0.000 0.901 331 L HN -0.025 nan 8.230 nan 0.000 0.433 332 V N 0.026 120.007 119.914 0.112 0.000 2.295 332 V HA -0.307 3.812 4.120 -0.001 0.000 0.246 332 V C 2.759 178.896 176.094 0.071 0.000 1.049 332 V CA 1.837 64.195 62.300 0.097 0.000 1.024 332 V CB -0.908 30.950 31.823 0.058 0.000 0.648 332 V HN 0.488 nan 8.190 nan 0.000 0.447 333 A N -0.074 122.769 122.820 0.039 0.000 1.908 333 A HA -0.278 4.041 4.320 -0.001 0.000 0.218 333 A C 1.991 179.551 177.584 -0.040 0.000 1.181 333 A CA 2.154 54.191 52.037 0.001 0.000 0.627 333 A CB -0.680 18.324 19.000 0.007 0.000 0.818 333 A HN 0.548 nan 8.150 nan 0.000 0.445 334 D N -1.226 119.168 120.400 -0.010 0.000 2.144 334 D HA -0.127 4.512 4.640 -0.001 0.000 0.199 334 D C 1.576 177.656 176.300 -0.367 0.000 0.984 334 D CA 1.191 55.146 54.000 -0.075 0.000 0.834 334 D CB -0.431 40.445 40.800 0.125 0.000 0.955 334 D HN 0.489 nan 8.370 nan 0.000 0.465 335 F N 1.186 120.726 119.950 -0.684 0.000 2.134 335 F HA -0.181 4.344 4.527 -0.002 0.000 0.299 335 F C 2.096 177.603 175.800 -0.488 0.000 1.097 335 F CA 1.123 58.534 58.000 -0.982 0.000 1.264 335 F CB -0.145 38.398 39.000 -0.763 0.000 1.001 335 F HN -0.189 nan 8.300 nan 0.000 0.479 336 M N 0.430 119.818 119.600 -0.354 0.000 2.213 336 M HA -0.067 4.412 4.480 -0.001 0.000 0.263 336 M C 2.207 178.296 176.300 -0.352 0.000 1.062 336 M CA 1.439 56.530 55.300 -0.349 0.000 1.105 336 M CB -2.007 30.513 32.600 -0.133 0.000 1.385 336 M HN 0.312 nan 8.290 nan 0.000 0.417 337 A N -0.339 122.305 122.820 -0.293 0.000 2.278 337 A HA 0.047 4.366 4.320 -0.001 0.000 0.212 337 A C 0.820 178.242 177.584 -0.271 0.000 1.213 337 A CA 0.084 51.986 52.037 -0.225 0.000 0.840 337 A CB -0.482 18.434 19.000 -0.139 0.000 0.866 337 A HN 0.558 nan 8.150 nan 0.000 0.489 338 K N -0.891 119.250 120.400 -0.431 0.000 3.117 338 K HA -0.181 4.138 4.320 -0.001 0.000 0.269 338 K C 0.437 176.876 176.600 -0.269 0.000 1.098 338 K CA 0.945 56.987 56.287 -0.408 0.000 0.785 338 K CB -1.181 31.151 32.500 -0.279 0.000 1.242 338 K HN 0.527 nan 8.250 nan 0.000 0.491 339 K N -0.054 120.174 120.400 -0.287 0.000 2.296 339 K HA -0.018 4.301 4.320 -0.001 0.000 0.200 339 K C 0.801 177.451 176.600 0.082 0.000 1.048 339 K CA 1.164 57.410 56.287 -0.069 0.000 0.966 339 K CB 0.013 32.528 32.500 0.025 0.000 0.754 339 K HN 0.376 nan 8.250 nan 0.000 0.466 340 F N -1.972 117.949 119.950 -0.049 0.000 2.711 340 F HA 0.656 5.183 4.527 -0.001 0.000 0.313 340 F C -1.385 174.402 175.800 -0.022 0.000 1.141 340 F CA -1.825 56.152 58.000 -0.038 0.000 0.941 340 F CB 0.813 39.724 39.000 -0.148 0.000 1.349 340 F HN -0.260 nan 8.300 nan 0.000 0.464 341 A N 1.172 124.156 122.820 0.273 0.000 2.340 341 A HA 0.819 5.138 4.320 -0.001 0.000 0.331 341 A C -0.566 177.150 177.584 0.221 0.000 1.140 341 A CA -0.720 51.447 52.037 0.216 0.000 0.801 341 A CB 1.335 20.419 19.000 0.139 0.000 1.234 341 A HN 0.981 nan 8.150 nan 0.000 0.469 342 L N 0.076 121.415 121.223 0.193 0.000 2.717 342 L HA 0.120 4.459 4.340 -0.001 0.000 0.239 342 L C 0.924 177.824 176.870 0.050 0.000 1.086 342 L CA 0.065 54.918 54.840 0.022 0.000 0.897 342 L CB 0.039 41.949 42.059 -0.248 0.000 1.214 342 L HN 0.653 nan 8.230 nan 0.000 0.508 343 D N 1.227 121.680 120.400 0.088 0.000 2.182 343 D HA -0.136 4.503 4.640 -0.001 0.000 0.201 343 D C -0.705 175.628 176.300 0.055 0.000 0.986 343 D CA 1.312 55.349 54.000 0.062 0.000 0.847 343 D CB -1.105 39.731 40.800 0.061 0.000 0.942 343 D HN 0.254 nan 8.370 nan 0.000 0.467 344 P HA -0.045 nan 4.420 nan 0.000 0.222 344 P C 1.502 178.845 177.300 0.071 0.000 1.147 344 P CA 0.722 63.864 63.100 0.071 0.000 0.790 344 P CB -0.043 31.711 31.700 0.089 0.000 0.780 345 L N -1.929 119.341 121.223 0.078 0.000 2.341 345 L HA 0.082 4.421 4.340 -0.001 0.000 0.214 345 L C 1.103 178.008 176.870 0.058 0.000 1.115 345 L CA 0.234 55.120 54.840 0.077 0.000 0.820 345 L CB -0.421 41.695 42.059 0.095 0.000 0.944 345 L HN -0.112 nan 8.230 nan 0.000 0.452 346 I N 0.816 121.412 120.570 0.043 0.000 2.291 346 I HA 0.014 4.184 4.170 -0.001 0.000 0.292 346 I C 1.330 177.458 176.117 0.020 0.000 1.064 346 I CA -0.033 61.287 61.300 0.034 0.000 1.269 346 I CB 1.356 39.368 38.000 0.020 0.000 1.418 346 I HN 0.093 nan 8.210 nan 0.000 0.485 347 T N 0.723 115.303 114.554 0.044 0.000 3.023 347 T HA 0.199 4.548 4.350 -0.001 0.000 0.249 347 T C 0.430 174.998 174.700 -0.219 0.000 1.050 347 T CA 0.317 62.390 62.100 -0.045 0.000 1.088 347 T CB 0.038 68.937 68.868 0.052 0.000 0.946 347 T HN 0.485 nan 8.240 nan 0.000 0.480 348 H N -0.516 118.544 119.070 -0.017 0.000 2.930 348 H HA 0.742 5.297 4.556 -0.002 0.000 0.371 348 H C -1.494 173.816 175.328 -0.029 0.000 1.169 348 H CA -0.801 55.233 56.048 -0.024 0.000 1.157 348 H CB 2.326 32.068 29.762 -0.034 0.000 1.789 348 H HN 0.047 nan 8.280 nan 0.000 0.547 349 V N 3.519 123.487 119.914 0.090 0.000 2.525 349 V HA 0.438 4.558 4.120 -0.001 0.000 0.299 349 V C -0.719 175.386 176.094 0.019 0.000 1.034 349 V CA -0.568 61.753 62.300 0.035 0.000 0.863 349 V CB 1.550 33.382 31.823 0.015 0.000 0.999 349 V HN 0.487 nan 8.190 nan 0.000 0.423 350 L N 5.957 127.172 121.223 -0.013 0.000 2.393 350 L HA 0.636 4.975 4.340 -0.001 0.000 0.260 350 L C -2.537 174.291 176.870 -0.069 0.000 1.002 350 L CA -1.996 52.820 54.840 -0.039 0.000 0.818 350 L CB 3.559 45.581 42.059 -0.061 0.000 1.369 350 L HN 0.393 nan 8.230 nan 0.000 0.412 351 P HA -0.015 nan 4.420 nan 0.000 0.271 351 P C 0.554 177.768 177.300 -0.142 0.000 1.218 351 P CA -0.197 62.851 63.100 -0.087 0.000 0.780 351 P CB 0.639 32.306 31.700 -0.056 0.000 0.901 352 F N 3.007 122.716 119.950 -0.402 0.000 2.147 352 F HA -0.241 4.285 4.527 -0.002 0.000 0.301 352 F C 1.585 177.195 175.800 -0.317 0.000 1.084 352 F CA 1.960 59.640 58.000 -0.534 0.000 1.268 352 F CB -0.715 37.721 39.000 -0.940 0.000 1.009 352 F HN 0.266 nan 8.300 nan 0.000 0.486 353 E N 0.255 120.208 120.200 -0.411 0.000 2.333 353 E HA -0.147 4.202 4.350 -0.001 0.000 0.198 353 E C 1.338 177.735 176.600 -0.338 0.000 1.007 353 E CA 1.095 57.245 56.400 -0.416 0.000 0.845 353 E CB -0.333 29.264 29.700 -0.172 0.000 0.766 353 E HN 0.407 nan 8.360 nan 0.000 0.507 354 K N 0.391 120.629 120.400 -0.270 0.000 2.577 354 K HA 0.190 4.509 4.320 -0.001 0.000 0.210 354 K C 1.346 177.822 176.600 -0.207 0.000 1.048 354 K CA -0.160 56.011 56.287 -0.192 0.000 1.188 354 K CB 0.048 32.474 32.500 -0.123 0.000 0.910 354 K HN 0.162 nan 8.250 nan 0.000 0.483 355 I N 1.205 121.575 120.570 -0.334 0.000 2.194 355 I HA -0.408 3.761 4.170 -0.001 0.000 0.246 355 I C 1.499 177.579 176.117 -0.062 0.000 1.093 355 I CA 1.624 62.736 61.300 -0.313 0.000 1.355 355 I CB 0.092 37.717 38.000 -0.625 0.000 1.046 355 I HN 0.318 nan 8.210 nan 0.000 0.413 356 N N 0.640 119.310 118.700 -0.051 0.000 2.166 356 N HA -0.267 4.472 4.740 -0.001 0.000 0.186 356 N C 1.754 177.308 175.510 0.072 0.000 1.019 356 N CA 1.681 54.770 53.050 0.065 0.000 0.856 356 N CB -0.383 38.115 38.487 0.018 0.000 0.993 356 N HN 0.585 nan 8.380 nan 0.000 0.426 357 E N 0.445 120.643 120.200 -0.004 0.000 2.077 357 E HA -0.114 4.235 4.350 -0.001 0.000 0.193 357 E C 1.961 178.538 176.600 -0.039 0.000 0.989 357 E CA 1.207 57.592 56.400 -0.024 0.000 0.800 357 E CB -0.239 29.430 29.700 -0.051 0.000 0.746 357 E HN 0.340 nan 8.360 nan 0.000 0.452 358 G N -0.089 108.679 108.800 -0.053 0.000 2.422 358 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.218 358 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.218 358 G C 1.217 176.034 174.900 -0.138 0.000 1.146 358 G CA 0.611 45.635 45.100 -0.128 0.000 0.769 358 G HN 0.247 nan 8.290 nan 0.000 0.547 359 F N 1.360 121.262 119.950 -0.081 0.000 2.259 359 F HA 0.054 4.580 4.527 -0.001 0.000 0.298 359 F C 2.379 178.164 175.800 -0.025 0.000 1.088 359 F CA 1.142 59.134 58.000 -0.014 0.000 1.358 359 F CB 0.049 39.101 39.000 0.085 0.000 1.040 359 F HN 0.058 nan 8.300 nan 0.000 0.505 360 D N 0.236 120.707 120.400 0.117 0.000 2.144 360 D HA -0.140 4.499 4.640 -0.001 0.000 0.199 360 D C 2.460 178.746 176.300 -0.023 0.000 0.984 360 D CA 1.088 55.113 54.000 0.042 0.000 0.834 360 D CB -0.499 40.310 40.800 0.015 0.000 0.955 360 D HN 0.248 nan 8.370 nan 0.000 0.465 361 L N 0.168 121.335 121.223 -0.093 0.000 2.046 361 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 361 L C 2.438 179.227 176.870 -0.135 0.000 1.077 361 L CA 0.486 55.222 54.840 -0.173 0.000 0.747 361 L CB -0.313 41.522 42.059 -0.372 0.000 0.896 361 L HN 0.068 nan 8.230 nan 0.000 0.432 362 L N 0.003 121.148 121.223 -0.130 0.000 2.005 362 L HA -0.181 4.158 4.340 -0.001 0.000 0.207 362 L C 2.716 179.565 176.870 -0.035 0.000 1.072 362 L CA 1.694 56.472 54.840 -0.103 0.000 0.744 362 L CB -0.381 41.578 42.059 -0.166 0.000 0.895 362 L HN 0.059 nan 8.230 nan 0.000 0.433 363 R N -0.555 119.947 120.500 0.004 0.000 2.152 363 R HA -0.098 4.241 4.340 -0.001 0.000 0.232 363 R C 2.319 178.628 176.300 0.016 0.000 1.117 363 R CA 1.322 57.441 56.100 0.031 0.000 0.981 363 R CB -0.577 29.761 30.300 0.063 0.000 0.870 363 R HN 0.652 nan 8.270 nan 0.000 0.451 364 S N -0.913 114.785 115.700 -0.002 0.000 2.489 364 S HA 0.069 4.538 4.470 -0.001 0.000 0.228 364 S C 1.547 176.144 174.600 -0.006 0.000 0.995 364 S CA 0.597 58.794 58.200 -0.005 0.000 0.934 364 S CB 0.470 63.661 63.200 -0.014 0.000 0.771 364 S HN 0.509 nan 8.310 nan 0.000 0.522 365 G N 0.859 109.653 108.800 -0.009 0.000 2.175 365 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.244 365 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.244 365 G C 0.572 175.471 174.900 -0.003 0.000 0.982 365 G CA 0.359 45.456 45.100 -0.005 0.000 0.641 365 G HN 0.549 nan 8.290 nan 0.000 0.527 366 E N 0.418 120.614 120.200 -0.007 0.000 2.107 366 E HA 0.112 4.461 4.350 -0.001 0.000 0.191 366 E C 1.769 178.413 176.600 0.074 0.000 0.982 366 E CA 1.035 57.451 56.400 0.026 0.000 0.809 366 E CB 0.023 29.733 29.700 0.017 0.000 0.756 366 E HN 0.703 nan 8.360 nan 0.000 0.459 367 S N -0.533 115.172 115.700 0.009 0.000 2.722 367 S HA 0.330 4.799 4.470 -0.001 0.000 0.292 367 S C 0.698 175.330 174.600 0.053 0.000 1.135 367 S CA -0.924 57.321 58.200 0.075 0.000 1.003 367 S CB 1.469 64.612 63.200 -0.096 0.000 1.067 367 S HN -0.093 nan 8.310 nan 0.000 0.546 368 I N -0.047 120.575 120.570 0.086 0.000 4.518 368 I HA 0.357 4.526 4.170 -0.001 0.000 0.231 368 I C 0.655 176.792 176.117 0.033 0.000 1.003 368 I CA 0.413 61.747 61.300 0.056 0.000 1.610 368 I CB -0.653 37.387 38.000 0.067 0.000 1.481 368 I HN 0.513 nan 8.210 nan 0.000 0.462 369 R N 1.287 121.816 120.500 0.048 0.000 2.387 369 R HA 0.422 4.761 4.340 -0.001 0.000 0.314 369 R C -0.923 175.398 176.300 0.035 0.000 0.958 369 R CA -0.286 55.827 56.100 0.022 0.000 0.846 369 R CB 1.242 31.561 30.300 0.031 0.000 1.147 369 R HN 0.201 nan 8.270 nan 0.000 0.447 370 T N 4.443 118.984 114.554 -0.021 0.000 2.744 370 T HA 0.390 4.740 4.350 -0.001 0.000 0.291 370 T C 0.499 175.187 174.700 -0.019 0.000 0.957 370 T CA -0.413 61.678 62.100 -0.015 0.000 1.002 370 T CB 0.610 69.415 68.868 -0.105 0.000 0.919 370 T HN 0.189 nan 8.240 nan 0.000 0.468 371 I N 4.648 125.222 120.570 0.007 0.000 2.331 371 I HA 0.316 4.485 4.170 -0.001 0.000 0.292 371 I C 0.141 176.253 176.117 -0.008 0.000 0.998 371 I CA -0.731 60.575 61.300 0.011 0.000 1.267 371 I CB 0.818 38.830 38.000 0.020 0.000 1.386 371 I HN 0.478 nan 8.210 nan 0.000 0.476 372 L N 6.483 127.700 121.223 -0.010 0.000 2.275 372 L HA 0.406 4.746 4.340 -0.001 0.000 0.288 372 L C 0.490 177.293 176.870 -0.111 0.000 1.046 372 L CA -0.417 54.375 54.840 -0.080 0.000 0.805 372 L CB 1.405 43.402 42.059 -0.103 0.000 1.193 372 L HN 0.654 nan 8.230 nan 0.000 0.426 373 T N -0.827 113.641 114.554 -0.144 0.000 2.895 373 T HA 0.642 4.991 4.350 -0.001 0.000 0.283 373 T C -0.313 174.257 174.700 -0.217 0.000 1.014 373 T CA -0.605 61.449 62.100 -0.077 0.000 1.037 373 T CB 1.477 70.347 68.868 0.003 0.000 1.006 373 T HN 0.081 nan 8.240 nan 0.000 0.468 374 F N 0.000 119.948 119.950 -0.003 0.000 2.286 374 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 374 F CA 0.000 57.983 58.000 -0.029 0.000 1.383 374 F CB 0.000 38.906 39.000 -0.157 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574