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 1yxq_1_B DATA FIRST_RESID 6 DATA SEQUENCE TALVCDNGSG LVKAGFAGDD APRAVFPSIV GRPRHXXXXX XXXXXDSYVG DATA SEQUENCE DEAQSKRGIL TLKYPIEXGI ITNWDDMEKI WHHTFYNELR VAPEEHPTLL DATA SEQUENCE TEAPLNPKAN REKMTQIMFE TFNVPAMYVA IQAVLSLYAS GRTTGIVLDS DATA SEQUENCE GDGVTHNVPI YEGYALPHAI MRLDLAGRDL TDYLMKILTE RGYSFVTTAE DATA SEQUENCE REIVRDIKEK LCYVALDFEN EMATAASSSS LEKSYELPDG QVITIGNERF DATA SEQUENCE RCPETLFQPS FIGMESAGIH ETTYNSIMKC DIDIRKDLYA NNVMSGGTTM DATA SEQUENCE YPGIADRMQK EITALAPSTM KIKIIAPPER KYSVWIGGSI LASLSTFQQM DATA SEQUENCE WITKQEYDEA GPSIVHRKC 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.718 174.700 0.029 0.000 1.109 6 T CA 0.000 62.110 62.100 0.017 0.000 1.349 6 T CB 0.000 68.820 68.868 -0.080 0.000 0.612 7 A N 3.187 126.052 122.820 0.076 0.000 2.304 7 A HA 0.896 5.274 4.320 0.096 0.000 0.271 7 A C -0.132 177.521 177.584 0.115 0.000 1.091 7 A CA -0.725 51.360 52.037 0.080 0.000 0.812 7 A CB 0.373 19.497 19.000 0.206 0.000 1.056 7 A HN 0.821 nan 8.150 nan 0.000 0.489 8 L N 0.855 122.134 121.223 0.094 0.000 2.334 8 L HA 0.655 5.052 4.340 0.096 0.000 0.272 8 L C -0.824 176.099 176.870 0.089 0.000 1.020 8 L CA -0.922 53.961 54.840 0.073 0.000 0.812 8 L CB 1.700 43.805 42.059 0.077 0.000 1.264 8 L HN 0.384 nan 8.230 nan 0.000 0.439 9 V N 0.951 120.905 119.914 0.067 0.000 2.588 9 V HA 0.373 4.550 4.120 0.096 0.000 0.304 9 V C -0.874 175.328 176.094 0.181 0.000 1.042 9 V CA -0.559 61.739 62.300 -0.004 0.000 0.877 9 V CB 2.034 33.580 31.823 -0.462 0.000 0.996 9 V HN 0.896 nan 8.190 nan 0.000 0.425 10 C N 4.025 123.400 119.300 0.124 0.000 2.478 10 C HA 0.558 5.076 4.460 0.096 0.000 0.334 10 C C -0.822 174.270 174.990 0.170 0.000 1.106 10 C CA -0.582 58.537 59.018 0.168 0.000 1.363 10 C CB 0.316 28.108 27.740 0.087 0.000 1.941 10 C HN 0.975 nan 8.230 nan 0.000 0.436 11 D N 4.191 124.721 120.400 0.217 0.000 2.359 11 D HA 0.235 4.932 4.640 0.096 0.000 0.230 11 D C -0.058 176.302 176.300 0.100 0.000 1.118 11 D CA 0.159 54.258 54.000 0.164 0.000 0.844 11 D CB 0.650 41.583 40.800 0.221 0.000 1.059 11 D HN 0.599 nan 8.370 nan 0.000 0.493 12 N N 3.406 122.169 118.700 0.105 0.000 2.807 12 N HA 0.234 5.032 4.740 0.096 0.000 0.259 12 N C 0.321 175.834 175.510 0.004 0.000 1.149 12 N CA -0.225 52.859 53.050 0.056 0.000 1.042 12 N CB 1.079 39.645 38.487 0.132 0.000 1.367 12 N HN 0.418 nan 8.380 nan 0.000 0.516 13 G N 0.003 108.784 108.800 -0.032 0.000 2.467 13 G HA2 0.118 4.136 3.960 0.096 0.000 0.257 13 G HA3 0.118 4.136 3.960 0.096 0.000 0.257 13 G C 0.879 175.755 174.900 -0.041 0.000 1.227 13 G CA -0.441 44.644 45.100 -0.026 0.000 0.835 13 G HN 0.290 nan 8.290 nan 0.000 0.556 14 S N 1.367 117.055 115.700 -0.019 0.000 2.359 14 S HA -0.140 4.388 4.470 0.096 0.000 0.224 14 S C 2.395 177.013 174.600 0.031 0.000 1.035 14 S CA 1.685 59.881 58.200 -0.007 0.000 1.018 14 S CB -0.236 62.952 63.200 -0.019 0.000 0.876 14 S HN 0.810 nan 8.310 nan 0.000 0.448 15 G N 0.141 108.949 108.800 0.014 0.000 2.486 15 G HA2 0.365 4.383 3.960 0.096 0.000 0.210 15 G HA3 0.365 4.383 3.960 0.096 0.000 0.210 15 G C 0.254 175.145 174.900 -0.014 0.000 1.168 15 G CA -0.077 45.046 45.100 0.038 0.000 0.820 15 G HN 0.345 nan 8.290 nan 0.000 0.544 16 L N 1.187 122.374 121.223 -0.060 0.000 2.385 16 L HA 0.473 4.870 4.340 0.096 0.000 0.273 16 L C -0.791 175.946 176.870 -0.222 0.000 0.990 16 L CA -0.983 53.775 54.840 -0.137 0.000 0.821 16 L CB 2.920 44.942 42.059 -0.061 0.000 1.279 16 L HN -0.192 nan 8.230 nan 0.000 0.412 17 V N 2.746 122.367 119.914 -0.488 0.000 2.530 17 V HA 0.229 4.406 4.120 0.096 0.000 0.282 17 V C -0.093 175.755 176.094 -0.410 0.000 1.048 17 V CA -0.395 61.583 62.300 -0.536 0.000 0.997 17 V CB 1.261 32.470 31.823 -1.023 0.000 0.987 17 V HN 0.573 nan 8.190 nan 0.000 0.477 18 K N 3.820 124.113 120.400 -0.178 0.000 2.394 18 K HA 0.799 5.176 4.320 0.096 0.000 0.260 18 K C -0.476 176.062 176.600 -0.103 0.000 0.967 18 K CA 0.037 56.209 56.287 -0.193 0.000 0.855 18 K CB 1.897 34.344 32.500 -0.089 0.000 1.101 18 K HN 0.872 nan 8.250 nan 0.000 0.433 19 A N 1.652 124.337 122.820 -0.226 0.000 2.475 19 A HA 0.945 5.322 4.320 0.096 0.000 0.301 19 A C -0.375 177.079 177.584 -0.217 0.000 1.059 19 A CA -0.153 51.858 52.037 -0.043 0.000 0.710 19 A CB 1.714 20.721 19.000 0.011 0.000 1.288 19 A HN 0.711 nan 8.150 nan 0.000 0.408 20 G N -0.415 108.382 108.800 -0.004 0.000 2.364 20 G HA2 0.521 4.538 3.960 0.096 0.000 0.286 20 G HA3 0.521 4.538 3.960 0.096 0.000 0.286 20 G C -1.832 172.986 174.900 -0.136 0.000 1.241 20 G CA -0.612 44.349 45.100 -0.231 0.000 0.887 20 G HN 0.643 nan 8.290 nan 0.000 0.484 21 F N 1.624 121.788 119.950 0.356 0.000 2.427 21 F HA 0.707 5.292 4.527 0.097 0.000 0.346 21 F C 0.974 176.895 175.800 0.202 0.000 1.120 21 F CA -0.293 57.815 58.000 0.180 0.000 1.033 21 F CB 1.915 40.949 39.000 0.057 0.000 1.126 21 F HN 0.680 nan 8.300 nan 0.000 0.462 22 A N 2.053 125.001 122.820 0.214 0.000 2.565 22 A HA 0.414 4.791 4.320 0.096 0.000 0.237 22 A C 1.300 178.950 177.584 0.110 0.000 1.053 22 A CA 0.934 53.006 52.037 0.058 0.000 0.755 22 A CB -0.735 18.299 19.000 0.057 0.000 0.980 22 A HN 1.635 nan 8.150 nan 0.000 0.506 23 G N 2.012 110.850 108.800 0.062 0.000 2.254 23 G HA2 -0.184 3.834 3.960 0.096 0.000 0.225 23 G HA3 -0.184 3.834 3.960 0.096 0.000 0.225 23 G C -0.010 174.973 174.900 0.137 0.000 1.003 23 G CA 0.295 45.444 45.100 0.081 0.000 0.622 23 G HN 0.813 nan 8.290 nan 0.000 0.507 24 D N 1.162 121.712 120.400 0.251 0.000 2.339 24 D HA 0.437 5.135 4.640 0.096 0.000 0.245 24 D C 1.170 177.682 176.300 0.354 0.000 1.115 24 D CA 0.294 54.468 54.000 0.290 0.000 0.917 24 D CB 1.033 42.046 40.800 0.356 0.000 1.192 24 D HN 0.349 nan 8.370 nan 0.000 0.428 25 D N -0.569 119.975 120.400 0.239 0.000 2.339 25 D HA 0.194 4.891 4.640 0.096 0.000 0.217 25 D C -0.241 176.203 176.300 0.239 0.000 1.050 25 D CA -0.283 53.857 54.000 0.233 0.000 0.856 25 D CB 0.195 41.075 40.800 0.133 0.000 0.922 25 D HN 0.275 nan 8.370 nan 0.000 0.518 26 A N 0.415 123.296 122.820 0.103 0.000 2.594 26 A HA 0.593 4.971 4.320 0.096 0.000 0.295 26 A C -2.962 174.036 177.584 -0.976 0.000 1.071 26 A CA -1.441 50.419 52.037 -0.295 0.000 0.685 26 A CB 1.398 20.274 19.000 -0.206 0.000 1.285 26 A HN -0.062 nan 8.150 nan 0.000 0.405 27 P HA 0.166 nan 4.420 nan 0.000 0.271 27 P C 0.391 177.205 177.300 -0.808 0.000 1.216 27 P CA -0.037 62.009 63.100 -1.757 0.000 0.771 27 P CB 0.951 31.604 31.700 -1.746 0.000 0.864 28 R N 2.429 122.619 120.500 -0.517 0.000 2.092 28 R HA 0.016 4.413 4.340 0.096 0.000 0.231 28 R C 0.496 176.669 176.300 -0.212 0.000 1.119 28 R CA 1.232 57.180 56.100 -0.253 0.000 0.970 28 R CB -0.041 30.191 30.300 -0.115 0.000 0.864 28 R HN 0.636 nan 8.270 nan 0.000 0.440 29 A N 0.271 122.955 122.820 -0.226 0.000 2.356 29 A HA 0.565 4.943 4.320 0.096 0.000 0.310 29 A C -1.291 176.256 177.584 -0.061 0.000 1.075 29 A CA -0.579 51.425 52.037 -0.055 0.000 0.746 29 A CB 2.042 21.078 19.000 0.060 0.000 1.221 29 A HN 0.025 nan 8.150 nan 0.000 0.443 30 V N 3.474 123.398 119.914 0.018 0.000 2.482 30 V HA 0.684 4.862 4.120 0.096 0.000 0.295 30 V C -0.998 175.180 176.094 0.140 0.000 1.026 30 V CA -0.314 61.967 62.300 -0.031 0.000 0.856 30 V CB 0.518 32.294 31.823 -0.079 0.000 1.001 30 V HN 0.939 nan 8.190 nan 0.000 0.424 31 F N 3.753 123.689 119.950 -0.023 0.000 2.631 31 F HA 0.881 5.467 4.527 0.098 0.000 0.308 31 F C -3.179 172.612 175.800 -0.016 0.000 1.097 31 F CA -3.142 54.853 58.000 -0.007 0.000 0.952 31 F CB 1.500 40.510 39.000 0.017 0.000 1.307 31 F HN 0.219 nan 8.300 nan 0.000 0.450 32 P HA 0.073 nan 4.420 nan 0.000 0.264 32 P C -0.376 176.896 177.300 -0.045 0.000 1.183 32 P CA 0.141 63.245 63.100 0.007 0.000 0.763 32 P CB 0.761 32.480 31.700 0.031 0.000 0.807 33 S N 3.269 118.893 115.700 -0.126 0.000 4.069 33 S HA 0.239 4.766 4.470 0.096 0.000 0.192 33 S C 0.443 174.922 174.600 -0.202 0.000 1.441 33 S CA 0.013 58.122 58.200 -0.151 0.000 0.994 33 S CB -1.152 61.969 63.200 -0.132 0.000 1.456 33 S HN 0.329 nan 8.310 nan 0.000 0.458 34 I N 1.208 121.652 120.570 -0.210 0.000 2.545 34 I HA 0.420 4.648 4.170 0.096 0.000 0.292 34 I C -0.800 175.195 176.117 -0.204 0.000 1.040 34 I CA -0.822 60.269 61.300 -0.349 0.000 1.068 34 I CB 2.239 39.990 38.000 -0.415 0.000 1.251 34 I HN -0.027 nan 8.210 nan 0.000 0.424 35 V N 4.682 124.479 119.914 -0.196 0.000 2.443 35 V HA 0.554 4.732 4.120 0.096 0.000 0.293 35 V C 0.305 176.347 176.094 -0.086 0.000 1.021 35 V CA -0.544 61.690 62.300 -0.111 0.000 0.848 35 V CB 1.568 33.339 31.823 -0.088 0.000 0.998 35 V HN 0.879 nan 8.190 nan 0.000 0.424 36 G N 4.873 113.652 108.800 -0.036 0.000 2.335 36 G HA2 0.618 4.636 3.960 0.096 0.000 0.316 36 G HA3 0.618 4.636 3.960 0.096 0.000 0.316 36 G C -0.274 174.664 174.900 0.063 0.000 1.129 36 G CA -0.642 44.453 45.100 -0.009 0.000 0.899 36 G HN 0.626 nan 8.290 nan 0.000 0.448 37 R N 2.421 122.940 120.500 0.031 0.000 2.607 37 R HA 0.396 4.794 4.340 0.096 0.000 0.261 37 R C -2.595 173.732 176.300 0.044 0.000 1.051 37 R CA -1.836 54.296 56.100 0.054 0.000 1.110 37 R CB 0.723 31.030 30.300 0.013 0.000 1.158 37 R HN 0.267 nan 8.270 nan 0.000 0.543 38 P HA 0.007 nan 4.420 nan 0.000 0.265 38 P C -0.016 177.255 177.300 -0.048 0.000 1.187 38 P CA 0.270 63.384 63.100 0.024 0.000 0.766 38 P CB 0.520 32.252 31.700 0.054 0.000 0.820 39 R N 0.907 121.342 120.500 -0.108 0.000 2.115 39 R HA -0.019 4.378 4.340 0.096 0.000 0.226 39 R C 0.432 176.390 176.300 -0.570 0.000 1.100 39 R CA 1.248 57.153 56.100 -0.326 0.000 0.980 39 R CB -0.138 29.946 30.300 -0.359 0.000 0.875 39 R HN 0.704 nan 8.270 nan 0.000 0.445 52 S N -0.595 114.927 115.700 -0.297 0.000 2.558 52 S HA 0.741 5.268 4.470 0.096 0.000 0.277 52 S C -1.837 172.504 174.600 -0.431 0.000 1.143 52 S CA -0.852 57.235 58.200 -0.188 0.000 0.865 52 S CB 1.168 64.306 63.200 -0.104 0.000 1.102 52 S HN 0.200 nan 8.310 nan 0.000 0.454 53 Y N 0.085 120.356 120.300 -0.049 0.000 2.524 53 Y HA 0.787 5.394 4.550 0.095 0.000 0.347 53 Y C -0.303 175.508 175.900 -0.148 0.000 1.005 53 Y CA -0.977 57.077 58.100 -0.076 0.000 1.025 53 Y CB 2.172 40.592 38.460 -0.067 0.000 1.275 53 Y HN 0.714 nan 8.280 nan 0.000 0.460 54 V N 1.100 120.928 119.914 -0.142 0.000 2.962 54 V HA 0.867 5.044 4.120 0.096 0.000 0.313 54 V C 0.421 176.267 176.094 -0.414 0.000 1.099 54 V CA -0.267 61.833 62.300 -0.332 0.000 0.971 54 V CB 1.389 32.905 31.823 -0.512 0.000 1.028 54 V HN 1.137 nan 8.190 nan 0.000 0.430 55 G N 3.203 111.899 108.800 -0.174 0.000 2.528 55 G HA2 -0.273 3.745 3.960 0.096 0.000 0.262 55 G HA3 -0.273 3.745 3.960 0.096 0.000 0.262 55 G C 0.300 175.189 174.900 -0.019 0.000 1.200 55 G CA 0.831 45.934 45.100 0.004 0.000 0.951 55 G HN 0.765 nan 8.290 nan 0.000 0.566 56 D N 0.246 120.656 120.400 0.016 0.000 2.178 56 D HA 0.076 4.774 4.640 0.096 0.000 0.202 56 D C 2.096 178.392 176.300 -0.007 0.000 0.974 56 D CA 1.438 55.449 54.000 0.019 0.000 0.841 56 D CB 0.017 40.841 40.800 0.041 0.000 0.953 56 D HN 0.541 nan 8.370 nan 0.000 0.478 57 E N 0.208 120.402 120.200 -0.011 0.000 2.152 57 E HA -0.119 4.289 4.350 0.096 0.000 0.192 57 E C 1.995 178.561 176.600 -0.057 0.000 0.983 57 E CA 0.682 57.080 56.400 -0.003 0.000 0.818 57 E CB 0.037 29.783 29.700 0.076 0.000 0.758 57 E HN 0.256 nan 8.360 nan 0.000 0.467 58 A N 0.763 123.554 122.820 -0.049 0.000 1.898 58 A HA -0.223 4.154 4.320 0.096 0.000 0.216 58 A C 2.058 179.588 177.584 -0.089 0.000 1.181 58 A CA 1.464 53.453 52.037 -0.079 0.000 0.620 58 A CB -0.490 18.472 19.000 -0.063 0.000 0.819 58 A HN 0.273 nan 8.150 nan 0.000 0.442 59 Q N -0.373 119.390 119.800 -0.062 0.000 2.124 59 Q HA -0.112 4.285 4.340 0.096 0.000 0.202 59 Q C 2.231 178.206 176.000 -0.042 0.000 0.977 59 Q CA 1.729 57.506 55.803 -0.043 0.000 0.850 59 Q CB -0.084 28.645 28.738 -0.016 0.000 0.901 59 Q HN 0.643 nan 8.270 nan 0.000 0.429 60 S N 0.005 115.676 115.700 -0.049 0.000 2.453 60 S HA -0.016 4.512 4.470 0.096 0.000 0.231 60 S C 1.002 175.555 174.600 -0.079 0.000 1.005 60 S CA 0.815 58.986 58.200 -0.049 0.000 0.949 60 S CB 0.129 63.306 63.200 -0.039 0.000 0.774 60 S HN 0.245 nan 8.310 nan 0.000 0.510 61 K N 0.999 121.323 120.400 -0.127 0.000 2.455 61 K HA 0.160 4.538 4.320 0.096 0.000 0.206 61 K C 1.702 178.220 176.600 -0.136 0.000 1.027 61 K CA -0.239 55.944 56.287 -0.174 0.000 1.113 61 K CB 0.329 32.621 32.500 -0.346 0.000 0.850 61 K HN 0.292 nan 8.250 nan 0.000 0.503 62 R N 0.361 120.808 120.500 -0.088 0.000 2.170 62 R HA -0.131 4.267 4.340 0.096 0.000 0.242 62 R C 1.687 177.958 176.300 -0.047 0.000 1.145 62 R CA 1.876 57.938 56.100 -0.062 0.000 0.984 62 R CB -0.711 29.568 30.300 -0.035 0.000 0.869 62 R HN 0.143 nan 8.270 nan 0.000 0.455 63 G N 2.105 110.880 108.800 -0.042 0.000 2.443 63 G HA2 -0.138 3.879 3.960 0.096 0.000 0.219 63 G HA3 -0.138 3.879 3.960 0.096 0.000 0.219 63 G C 1.489 176.376 174.900 -0.022 0.000 1.131 63 G CA 0.851 45.936 45.100 -0.024 0.000 0.775 63 G HN 0.569 nan 8.290 nan 0.000 0.547 64 I N -2.318 118.225 120.570 -0.045 0.000 3.974 64 I HA 0.524 4.751 4.170 0.096 0.000 0.334 64 I C -0.437 175.647 176.117 -0.055 0.000 1.437 64 I CA -0.339 60.940 61.300 -0.034 0.000 1.113 64 I CB 0.304 38.281 38.000 -0.039 0.000 1.063 64 I HN -0.172 nan 8.210 nan 0.000 0.400 65 L N 0.568 121.748 121.223 -0.071 0.000 2.401 65 L HA 0.493 4.890 4.340 0.096 0.000 0.266 65 L C -0.282 176.552 176.870 -0.060 0.000 0.991 65 L CA -0.672 54.126 54.840 -0.069 0.000 0.818 65 L CB 2.205 44.210 42.059 -0.089 0.000 1.321 65 L HN -0.096 nan 8.230 nan 0.000 0.413 66 T N 4.036 118.554 114.554 -0.060 0.000 2.738 66 T HA 0.360 4.767 4.350 0.096 0.000 0.293 66 T C 0.196 174.870 174.700 -0.045 0.000 0.913 66 T CA -0.180 61.889 62.100 -0.050 0.000 1.103 66 T CB -0.196 68.637 68.868 -0.058 0.000 0.880 66 T HN 0.231 nan 8.240 nan 0.000 0.526 67 L N 4.147 125.344 121.223 -0.043 0.000 2.395 67 L HA 0.485 4.883 4.340 0.096 0.000 0.269 67 L C 0.674 177.507 176.870 -0.062 0.000 1.133 67 L CA -0.282 54.508 54.840 -0.083 0.000 0.812 67 L CB 0.599 42.599 42.059 -0.099 0.000 1.125 67 L HN 0.416 nan 8.230 nan 0.000 0.452 68 K N 2.438 122.753 120.400 -0.141 0.000 2.501 68 K HA 0.404 4.781 4.320 0.096 0.000 0.252 68 K C -1.746 174.742 176.600 -0.186 0.000 0.934 68 K CA -0.761 55.488 56.287 -0.064 0.000 0.797 68 K CB 2.379 34.852 32.500 -0.045 0.000 1.270 68 K HN 0.248 nan 8.250 nan 0.000 0.431 69 Y N 2.084 122.345 120.300 -0.066 0.000 2.504 69 Y HA 0.211 4.818 4.550 0.095 0.000 0.339 69 Y C -1.726 174.107 175.900 -0.112 0.000 0.974 69 Y CA -2.160 55.891 58.100 -0.082 0.000 1.232 69 Y CB 0.949 39.366 38.460 -0.071 0.000 1.108 69 Y HN 0.484 nan 8.280 nan 0.000 0.509 70 P HA 0.007 nan 4.420 nan 0.000 0.233 70 P C -0.337 176.860 177.300 -0.171 0.000 1.167 70 P CA 1.149 64.161 63.100 -0.146 0.000 0.770 70 P CB 0.487 32.055 31.700 -0.220 0.000 0.837 71 I N -0.382 120.128 120.570 -0.100 0.000 2.410 71 I HA 0.310 4.537 4.170 0.096 0.000 0.286 71 I C 0.474 176.566 176.117 -0.042 0.000 1.009 71 I CA -0.586 60.655 61.300 -0.098 0.000 1.111 71 I CB 2.031 39.972 38.000 -0.097 0.000 1.262 71 I HN -0.184 nan 8.210 nan 0.000 0.443 75 I N 2.724 123.292 120.570 -0.003 0.000 2.315 75 I HA 0.432 4.660 4.170 0.096 0.000 0.291 75 I C 0.400 176.449 176.117 -0.114 0.000 1.006 75 I CA -1.567 59.722 61.300 -0.019 0.000 1.265 75 I CB 0.862 38.863 38.000 0.002 0.000 1.387 75 I HN -0.023 nan 8.210 nan 0.000 0.475 76 I N 5.462 125.919 120.570 -0.189 0.000 2.598 76 I HA -0.011 4.216 4.170 0.096 0.000 0.284 76 I C 1.399 177.163 176.117 -0.589 0.000 1.140 76 I CA 0.561 61.574 61.300 -0.479 0.000 1.420 76 I CB 0.758 38.296 38.000 -0.769 0.000 1.387 76 I HN 0.653 nan 8.210 nan 0.000 0.553 77 T N 3.776 118.013 114.554 -0.528 0.000 2.987 77 T HA 0.105 4.512 4.350 0.096 0.000 0.248 77 T C 0.408 174.884 174.700 -0.374 0.000 0.997 77 T CA 0.194 62.088 62.100 -0.343 0.000 1.013 77 T CB 0.125 68.884 68.868 -0.182 0.000 1.077 77 T HN 0.505 nan 8.240 nan 0.000 0.483 78 N N 0.200 118.632 118.700 -0.447 0.000 2.609 78 N HA 0.186 4.983 4.740 0.096 0.000 0.268 78 N C -0.308 175.045 175.510 -0.262 0.000 1.106 78 N CA -0.434 52.459 53.050 -0.261 0.000 0.823 78 N CB 0.477 38.883 38.487 -0.134 0.000 1.263 78 N HN 0.254 nan 8.380 nan 0.000 0.533 79 W N 1.523 122.830 121.300 0.012 0.000 2.374 79 W HA -0.059 4.656 4.660 0.091 0.000 0.288 79 W C 1.494 178.031 176.519 0.029 0.000 1.218 79 W CA 0.184 57.547 57.345 0.031 0.000 1.245 79 W CB 0.277 29.784 29.460 0.078 0.000 1.126 79 W HN 0.438 nan 8.180 nan 0.000 0.545 80 D N 0.417 120.943 120.400 0.211 0.000 2.087 80 D HA -0.202 4.496 4.640 0.096 0.000 0.192 80 D C 1.567 177.906 176.300 0.065 0.000 0.993 80 D CA 1.742 55.818 54.000 0.127 0.000 0.828 80 D CB -0.768 40.081 40.800 0.081 0.000 0.968 80 D HN 0.098 nan 8.370 nan 0.000 0.448 81 D N -0.299 120.098 120.400 -0.004 0.000 2.178 81 D HA -0.115 4.583 4.640 0.096 0.000 0.201 81 D C 1.979 178.213 176.300 -0.110 0.000 0.980 81 D CA 0.509 54.476 54.000 -0.055 0.000 0.842 81 D CB -0.164 40.580 40.800 -0.094 0.000 0.948 81 D HN 0.101 nan 8.370 nan 0.000 0.472 82 M N 0.882 120.375 119.600 -0.177 0.000 2.254 82 M HA -0.065 4.473 4.480 0.096 0.000 0.265 82 M C 1.689 177.802 176.300 -0.310 0.000 1.066 82 M CA 1.272 56.309 55.300 -0.438 0.000 1.123 82 M CB -0.107 32.135 32.600 -0.597 0.000 1.388 82 M HN -0.095 nan 8.290 nan 0.000 0.425 83 E N -0.501 119.771 120.200 0.119 0.000 2.118 83 E HA -0.211 4.197 4.350 0.096 0.000 0.195 83 E C 1.778 178.642 176.600 0.440 0.000 0.992 83 E CA 0.945 57.616 56.400 0.451 0.000 0.804 83 E CB -0.008 29.888 29.700 0.327 0.000 0.741 83 E HN 0.362 nan 8.360 nan 0.000 0.458 84 K N 0.527 121.050 120.400 0.204 0.000 2.155 84 K HA -0.047 4.330 4.320 0.096 0.000 0.203 84 K C 2.082 178.806 176.600 0.207 0.000 1.052 84 K CA 0.506 56.910 56.287 0.195 0.000 0.948 84 K CB -0.197 32.341 32.500 0.063 0.000 0.728 84 K HN 0.180 nan 8.250 nan 0.000 0.448 85 I N -0.283 120.317 120.570 0.049 0.000 2.163 85 I HA -0.278 3.950 4.170 0.096 0.000 0.243 85 I C 2.209 178.401 176.117 0.125 0.000 1.085 85 I CA 1.341 62.653 61.300 0.019 0.000 1.347 85 I CB -0.782 37.073 38.000 -0.242 0.000 1.044 85 I HN 0.195 nan 8.210 nan 0.000 0.408 86 W N 0.766 122.127 121.300 0.102 0.000 2.381 86 W HA -0.173 4.542 4.660 0.092 0.000 0.301 86 W C 2.747 179.093 176.519 -0.289 0.000 1.205 86 W CA 1.273 58.444 57.345 -0.289 0.000 1.285 86 W CB -1.487 27.749 29.460 -0.372 0.000 1.133 86 W HN 0.356 nan 8.180 nan 0.000 0.521 87 H N -1.049 118.343 119.070 0.538 0.000 2.289 87 H HA -0.269 4.344 4.556 0.095 0.000 0.296 87 H C 2.303 177.909 175.328 0.463 0.000 1.091 87 H CA 2.818 59.307 56.048 0.735 0.000 1.274 87 H CB -0.608 29.544 29.762 0.651 0.000 1.364 87 H HN 0.115 nan 8.280 nan 0.000 0.490 88 H N -0.788 118.495 119.070 0.355 0.000 2.352 88 H HA -0.128 4.486 4.556 0.095 0.000 0.299 88 H C 2.065 177.376 175.328 -0.029 0.000 1.097 88 H CA 2.329 58.459 56.048 0.136 0.000 1.311 88 H CB -0.316 29.462 29.762 0.027 0.000 1.377 88 H HN 0.383 nan 8.280 nan 0.000 0.504 89 T N -0.010 114.544 114.554 0.000 0.000 2.674 89 T HA -0.159 4.249 4.350 0.096 0.000 0.265 89 T C 1.743 176.307 174.700 -0.226 0.000 1.039 89 T CA 1.723 63.753 62.100 -0.117 0.000 1.150 89 T CB -0.519 68.288 68.868 -0.102 0.000 0.864 89 T HN 0.283 nan 8.240 nan 0.000 0.427 90 F N -0.294 119.551 119.950 -0.175 0.000 2.060 90 F HA -0.027 4.557 4.527 0.095 0.000 0.295 90 F C 2.295 177.883 175.800 -0.354 0.000 1.120 90 F CA 1.030 58.820 58.000 -0.349 0.000 1.205 90 F CB -0.464 38.163 39.000 -0.622 0.000 0.986 90 F HN 0.140 nan 8.300 nan 0.000 0.470 91 Y N -0.326 119.978 120.300 0.007 0.000 2.337 91 Y HA -0.087 4.521 4.550 0.096 0.000 0.293 91 Y C 2.075 177.913 175.900 -0.104 0.000 1.123 91 Y CA 0.738 58.800 58.100 -0.063 0.000 1.201 91 Y CB -0.281 38.082 38.460 -0.161 0.000 1.011 91 Y HN 0.035 nan 8.280 nan 0.000 0.545 92 N N -0.871 117.763 118.700 -0.109 0.000 2.508 92 N HA -0.053 4.744 4.740 0.096 0.000 0.186 92 N C 1.536 176.862 175.510 -0.307 0.000 1.034 92 N CA 0.773 53.667 53.050 -0.260 0.000 0.885 92 N CB -0.003 38.168 38.487 -0.527 0.000 1.135 92 N HN 0.289 nan 8.380 nan 0.000 0.435 93 E N 1.044 120.994 120.200 -0.417 0.000 2.042 93 E HA 0.094 4.501 4.350 0.096 0.000 0.189 93 E C 1.965 178.491 176.600 -0.124 0.000 0.974 93 E CA 0.588 56.819 56.400 -0.282 0.000 0.806 93 E CB 0.012 29.520 29.700 -0.320 0.000 0.769 93 E HN 0.284 nan 8.360 nan 0.000 0.451 94 L N -0.223 120.942 121.223 -0.096 0.000 2.416 94 L HA 0.197 4.595 4.340 0.096 0.000 0.216 94 L C 0.352 177.286 176.870 0.107 0.000 1.098 94 L CA -0.047 54.783 54.840 -0.016 0.000 0.840 94 L CB -0.030 41.953 42.059 -0.125 0.000 0.981 94 L HN -0.006 nan 8.230 nan 0.000 0.462 95 R N 0.633 121.160 120.500 0.045 0.000 3.267 95 R HA -0.125 4.273 4.340 0.096 0.000 0.254 95 R C -0.698 175.666 176.300 0.106 0.000 0.993 95 R CA 0.507 56.650 56.100 0.071 0.000 0.670 95 R CB -2.003 28.337 30.300 0.067 0.000 1.125 95 R HN 0.339 nan 8.270 nan 0.000 0.434 96 V N -3.575 116.384 119.914 0.075 0.000 3.074 96 V HA 0.950 5.128 4.120 0.096 0.000 0.314 96 V C 0.060 176.076 176.094 -0.131 0.000 1.117 96 V CA -0.647 61.720 62.300 0.112 0.000 1.014 96 V CB 2.360 34.383 31.823 0.333 0.000 1.057 96 V HN 0.235 nan 8.190 nan 0.000 0.438 97 A N 2.486 125.215 122.820 -0.151 0.000 2.253 97 A HA 0.750 5.128 4.320 0.096 0.000 0.316 97 A C -1.279 176.028 177.584 -0.462 0.000 1.327 97 A CA -1.666 50.200 52.037 -0.283 0.000 0.917 97 A CB 0.633 19.547 19.000 -0.142 0.000 1.162 97 A HN 0.782 nan 8.150 nan 0.000 0.535 98 P HA -0.237 nan 4.420 nan 0.000 0.218 98 P C 0.991 177.977 177.300 -0.524 0.000 1.146 98 P CA 1.419 63.991 63.100 -0.880 0.000 0.813 98 P CB 0.192 31.122 31.700 -1.283 0.000 0.778 99 E N 0.845 120.836 120.200 -0.348 0.000 2.338 99 E HA -0.171 4.237 4.350 0.096 0.000 0.197 99 E C 1.129 177.558 176.600 -0.284 0.000 1.007 99 E CA 0.958 57.218 56.400 -0.234 0.000 0.849 99 E CB -0.705 28.918 29.700 -0.128 0.000 0.774 99 E HN 0.437 nan 8.360 nan 0.000 0.506 100 E N 0.300 120.221 120.200 -0.466 0.000 2.479 100 E HA 0.054 4.461 4.350 0.096 0.000 0.193 100 E C -0.267 175.967 176.600 -0.610 0.000 1.049 100 E CA 0.113 56.184 56.400 -0.548 0.000 0.870 100 E CB 0.191 29.512 29.700 -0.632 0.000 0.944 100 E HN 0.312 nan 8.360 nan 0.000 0.492 101 H N -0.028 118.933 119.070 -0.183 0.000 2.782 101 H HA 0.283 4.896 4.556 0.095 0.000 0.347 101 H C -2.645 172.517 175.328 -0.275 0.000 1.038 101 H CA -3.101 52.837 56.048 -0.183 0.000 1.255 101 H CB 1.112 30.812 29.762 -0.104 0.000 1.623 101 H HN -0.122 nan 8.280 nan 0.000 0.525 102 P HA 0.035 nan 4.420 nan 0.000 0.265 102 P C -0.228 176.825 177.300 -0.412 0.000 1.193 102 P CA 0.322 63.033 63.100 -0.649 0.000 0.765 102 P CB 0.596 31.473 31.700 -1.372 0.000 0.823 103 T N 4.016 118.435 114.554 -0.224 0.000 2.847 103 T HA 0.380 4.788 4.350 0.096 0.000 0.291 103 T C -0.390 174.486 174.700 0.294 0.000 0.998 103 T CA -0.475 61.656 62.100 0.052 0.000 0.967 103 T CB 0.337 69.199 68.868 -0.010 0.000 0.954 103 T HN 0.242 nan 8.240 nan 0.000 0.441 104 L N 5.469 126.915 121.223 0.372 0.000 2.265 104 L HA 0.600 4.998 4.340 0.096 0.000 0.288 104 L C -1.015 175.933 176.870 0.131 0.000 1.058 104 L CA -0.597 54.432 54.840 0.316 0.000 0.809 104 L CB 0.305 42.481 42.059 0.195 0.000 1.179 104 L HN 0.548 nan 8.230 nan 0.000 0.429 105 L N 3.922 125.210 121.223 0.108 0.000 2.334 105 L HA 0.578 4.976 4.340 0.096 0.000 0.272 105 L C 0.402 177.325 176.870 0.088 0.000 1.020 105 L CA -0.664 54.220 54.840 0.072 0.000 0.812 105 L CB 2.045 44.119 42.059 0.025 0.000 1.264 105 L HN 0.609 nan 8.230 nan 0.000 0.439 106 T N -1.386 113.226 114.554 0.096 0.000 2.943 106 T HA 0.619 5.027 4.350 0.096 0.000 0.284 106 T C -0.563 174.195 174.700 0.096 0.000 1.015 106 T CA -0.725 61.421 62.100 0.076 0.000 1.042 106 T CB 1.981 70.886 68.868 0.061 0.000 1.055 106 T HN 0.766 nan 8.240 nan 0.000 0.500 107 E N 0.569 120.809 120.200 0.067 0.000 2.416 107 E HA 0.659 5.067 4.350 0.096 0.000 0.273 107 E C -0.723 175.903 176.600 0.044 0.000 0.935 107 E CA -1.584 54.860 56.400 0.074 0.000 0.784 107 E CB 1.740 31.484 29.700 0.074 0.000 1.301 107 E HN 0.868 nan 8.360 nan 0.000 0.454 108 A N 1.622 124.473 122.820 0.051 0.000 2.346 108 A HA 0.464 4.841 4.320 0.096 0.000 0.252 108 A C -2.259 175.304 177.584 -0.035 0.000 1.089 108 A CA -1.255 50.804 52.037 0.038 0.000 0.797 108 A CB -0.464 18.594 19.000 0.096 0.000 1.047 108 A HN 0.513 nan 8.150 nan 0.000 0.494 109 P HA 0.284 nan 4.420 nan 0.000 0.268 109 P C -0.065 177.143 177.300 -0.153 0.000 1.204 109 P CA 0.339 63.298 63.100 -0.235 0.000 0.768 109 P CB 0.149 31.529 31.700 -0.533 0.000 0.842 110 L N -1.218 119.959 121.223 -0.077 0.000 4.089 110 L HA -0.269 4.128 4.340 0.096 0.000 0.408 110 L C 0.503 177.386 176.870 0.023 0.000 1.184 110 L CA -0.086 54.741 54.840 -0.020 0.000 0.947 110 L CB -2.147 39.898 42.059 -0.023 0.000 2.066 110 L HN 0.464 nan 8.230 nan 0.000 0.851 111 N N 2.035 120.755 118.700 0.034 0.000 2.359 111 N HA 0.164 4.961 4.740 0.096 0.000 0.261 111 N C -2.004 173.560 175.510 0.090 0.000 1.267 111 N CA -0.804 52.291 53.050 0.074 0.000 0.864 111 N CB 0.576 39.116 38.487 0.088 0.000 1.063 111 N HN -0.002 nan 8.380 nan 0.000 0.474 112 P HA -0.043 nan 4.420 nan 0.000 0.264 112 P C 0.328 177.714 177.300 0.144 0.000 1.179 112 P CA 0.199 63.366 63.100 0.112 0.000 0.763 112 P CB 0.496 32.269 31.700 0.123 0.000 0.806 113 K N 2.434 122.918 120.400 0.140 0.000 2.063 113 K HA -0.178 4.200 4.320 0.096 0.000 0.208 113 K C 1.966 178.735 176.600 0.282 0.000 1.048 113 K CA 1.862 58.285 56.287 0.228 0.000 0.928 113 K CB -0.481 32.091 32.500 0.120 0.000 0.713 113 K HN 0.473 nan 8.250 nan 0.000 0.442 114 A N 1.477 124.412 122.820 0.193 0.000 1.972 114 A HA -0.212 4.166 4.320 0.096 0.000 0.219 114 A C 1.778 179.456 177.584 0.156 0.000 1.169 114 A CA 1.812 53.943 52.037 0.157 0.000 0.635 114 A CB -0.618 18.453 19.000 0.119 0.000 0.810 114 A HN 0.279 nan 8.150 nan 0.000 0.446 115 N N -0.370 118.471 118.700 0.235 0.000 2.104 115 N HA -0.164 4.633 4.740 0.096 0.000 0.190 115 N C 1.879 177.581 175.510 0.319 0.000 1.024 115 N CA 1.719 54.997 53.050 0.380 0.000 0.853 115 N CB -0.234 38.467 38.487 0.356 0.000 1.008 115 N HN 0.535 nan 8.380 nan 0.000 0.424 116 R N 0.557 121.173 120.500 0.194 0.000 2.075 116 R HA -0.054 4.343 4.340 0.096 0.000 0.232 116 R C 1.886 178.207 176.300 0.035 0.000 1.126 116 R CA 1.105 57.271 56.100 0.110 0.000 0.963 116 R CB -0.222 30.097 30.300 0.033 0.000 0.858 116 R HN 0.439 nan 8.270 nan 0.000 0.435 117 E N 0.667 120.870 120.200 0.005 0.000 2.023 117 E HA -0.196 4.212 4.350 0.096 0.000 0.196 117 E C 1.983 178.563 176.600 -0.032 0.000 1.003 117 E CA 0.931 57.321 56.400 -0.017 0.000 0.809 117 E CB -0.020 29.691 29.700 0.019 0.000 0.755 117 E HN 0.061 nan 8.360 nan 0.000 0.449 118 K N 0.644 120.952 120.400 -0.152 0.000 2.211 118 K HA -0.068 4.309 4.320 0.096 0.000 0.203 118 K C 1.987 178.434 176.600 -0.255 0.000 1.050 118 K CA 0.678 56.715 56.287 -0.416 0.000 0.945 118 K CB -0.162 31.677 32.500 -1.102 0.000 0.732 118 K HN 0.185 nan 8.250 nan 0.000 0.451 119 M N -0.184 119.417 119.600 0.002 0.000 2.132 119 M HA -0.172 4.365 4.480 0.096 0.000 0.263 119 M C 2.097 178.376 176.300 -0.035 0.000 1.065 119 M CA 1.781 57.207 55.300 0.209 0.000 1.122 119 M CB -0.158 32.623 32.600 0.302 0.000 1.365 119 M HN 0.047 nan 8.290 nan 0.000 0.411 120 T N -0.814 113.707 114.554 -0.055 0.000 2.985 120 T HA -0.158 4.250 4.350 0.096 0.000 0.266 120 T C 1.618 176.220 174.700 -0.164 0.000 1.076 120 T CA 1.380 63.394 62.100 -0.143 0.000 1.135 120 T CB -0.085 68.783 68.868 -0.001 0.000 0.890 120 T HN 0.553 nan 8.240 nan 0.000 0.480 121 Q N -0.127 119.662 119.800 -0.017 0.000 2.016 121 Q HA -0.021 4.377 4.340 0.096 0.000 0.200 121 Q C 2.291 178.278 176.000 -0.022 0.000 0.978 121 Q CA 1.568 57.398 55.803 0.045 0.000 0.833 121 Q CB -0.233 28.570 28.738 0.107 0.000 0.895 121 Q HN 0.613 nan 8.270 nan 0.000 0.427 122 I N 0.443 121.021 120.570 0.014 0.000 2.286 122 I HA -0.301 3.927 4.170 0.096 0.000 0.248 122 I C 2.359 178.533 176.117 0.094 0.000 1.115 122 I CA 0.732 62.093 61.300 0.102 0.000 1.392 122 I CB -0.137 38.064 38.000 0.336 0.000 1.065 122 I HN 0.368 nan 8.210 nan 0.000 0.418 123 M N -0.614 118.941 119.600 -0.074 0.000 2.132 123 M HA -0.159 4.378 4.480 0.096 0.000 0.263 123 M C 2.278 178.438 176.300 -0.232 0.000 1.065 123 M CA 1.964 57.166 55.300 -0.164 0.000 1.122 123 M CB -0.923 31.373 32.600 -0.506 0.000 1.365 123 M HN 0.140 nan 8.290 nan 0.000 0.411 124 F N 0.496 120.293 119.950 -0.255 0.000 2.234 124 F HA -0.047 4.537 4.527 0.095 0.000 0.296 124 F C 2.405 178.106 175.800 -0.164 0.000 1.089 124 F CA 0.980 58.777 58.000 -0.338 0.000 1.343 124 F CB -0.528 37.922 39.000 -0.916 0.000 1.040 124 F HN 0.260 nan 8.300 nan 0.000 0.498 125 E N -0.890 119.341 120.200 0.053 0.000 2.166 125 E HA -0.042 4.365 4.350 0.096 0.000 0.192 125 E C 1.894 178.498 176.600 0.006 0.000 0.967 125 E CA 1.497 57.938 56.400 0.069 0.000 0.840 125 E CB -0.061 29.696 29.700 0.094 0.000 0.795 125 E HN 0.342 nan 8.360 nan 0.000 0.470 126 T N -0.165 114.346 114.554 -0.072 0.000 2.953 126 T HA 0.042 4.450 4.350 0.096 0.000 0.247 126 T C 1.546 176.092 174.700 -0.256 0.000 1.029 126 T CA 0.422 62.386 62.100 -0.227 0.000 1.144 126 T CB -0.321 68.286 68.868 -0.435 0.000 0.870 126 T HN 0.035 nan 8.240 nan 0.000 0.446 127 F N 1.619 121.624 119.950 0.092 0.000 2.754 127 F HA 0.331 4.915 4.527 0.095 0.000 0.297 127 F C 0.516 176.265 175.800 -0.086 0.000 1.122 127 F CA -0.610 57.401 58.000 0.019 0.000 1.400 127 F CB -0.922 38.064 39.000 -0.023 0.000 1.117 127 F HN 0.038 nan 8.300 nan 0.000 0.587 128 N N 0.220 118.968 118.700 0.080 0.000 2.725 128 N HA -0.161 4.636 4.740 0.096 0.000 0.251 128 N C -0.410 175.103 175.510 0.004 0.000 1.031 128 N CA 0.471 53.555 53.050 0.057 0.000 0.720 128 N CB -1.427 37.085 38.487 0.042 0.000 0.930 128 N HN 0.195 nan 8.380 nan 0.000 0.543 129 V N -1.973 117.915 119.914 -0.044 0.000 2.843 129 V HA 0.250 4.428 4.120 0.096 0.000 0.305 129 V C -0.643 175.456 176.094 0.007 0.000 1.065 129 V CA -0.838 61.383 62.300 -0.131 0.000 1.116 129 V CB 1.033 32.698 31.823 -0.263 0.000 0.968 129 V HN 0.032 nan 8.190 nan 0.000 0.487 130 P HA 0.129 nan 4.420 nan 0.000 0.219 130 P C 0.372 177.716 177.300 0.074 0.000 1.150 130 P CA 1.848 64.941 63.100 -0.011 0.000 0.814 130 P CB 0.297 31.932 31.700 -0.108 0.000 0.787 131 A N -1.123 121.682 122.820 -0.024 0.000 2.612 131 A HA 0.772 5.149 4.320 0.096 0.000 0.293 131 A C -0.943 176.591 177.584 -0.083 0.000 1.075 131 A CA -0.557 51.495 52.037 0.024 0.000 0.680 131 A CB 1.202 20.064 19.000 -0.229 0.000 1.279 131 A HN 0.082 nan 8.150 nan 0.000 0.411 132 M N -0.398 119.301 119.600 0.164 0.000 2.813 132 M HA 0.887 5.424 4.480 0.096 0.000 0.270 132 M C -1.174 175.486 176.300 0.601 0.000 1.267 132 M CA -0.639 54.810 55.300 0.249 0.000 0.822 132 M CB 1.197 33.673 32.600 -0.206 0.000 1.671 132 M HN 1.142 nan 8.290 nan 0.000 0.468 133 Y N -0.684 119.825 120.300 0.348 0.000 2.624 133 Y HA 0.808 5.414 4.550 0.093 0.000 0.334 133 Y C -2.163 173.804 175.900 0.111 0.000 1.155 133 Y CA -0.947 57.281 58.100 0.213 0.000 1.046 133 Y CB 2.012 40.583 38.460 0.184 0.000 1.316 133 Y HN 0.761 nan 8.280 nan 0.000 0.457 134 V N 3.780 123.547 119.914 -0.244 0.000 2.525 134 V HA 0.898 5.075 4.120 0.096 0.000 0.299 134 V C -0.708 175.327 176.094 -0.099 0.000 1.034 134 V CA -0.332 61.912 62.300 -0.095 0.000 0.863 134 V CB 1.143 32.901 31.823 -0.109 0.000 0.999 134 V HN 0.903 nan 8.190 nan 0.000 0.423 135 A N 5.023 127.891 122.820 0.080 0.000 2.401 135 A HA 0.905 5.283 4.320 0.096 0.000 0.310 135 A C -0.694 176.898 177.584 0.014 0.000 1.075 135 A CA -0.723 51.370 52.037 0.092 0.000 0.746 135 A CB 1.091 20.190 19.000 0.164 0.000 1.277 135 A HN 0.768 nan 8.150 nan 0.000 0.425 136 I N 1.799 122.353 120.570 -0.027 0.000 2.588 136 I HA 0.001 4.229 4.170 0.096 0.000 0.283 136 I C 1.524 177.595 176.117 -0.077 0.000 1.119 136 I CA 0.146 61.415 61.300 -0.052 0.000 1.419 136 I CB 1.064 39.018 38.000 -0.077 0.000 1.394 136 I HN 0.906 nan 8.210 nan 0.000 0.562 137 Q N 4.495 124.269 119.800 -0.044 0.000 2.030 137 Q HA -0.243 4.154 4.340 0.096 0.000 0.204 137 Q C 2.239 178.197 176.000 -0.071 0.000 0.986 137 Q CA 2.138 57.920 55.803 -0.034 0.000 0.843 137 Q CB -0.211 28.535 28.738 0.012 0.000 0.904 137 Q HN 0.907 nan 8.270 nan 0.000 0.420 138 A N 0.198 122.972 122.820 -0.077 0.000 1.933 138 A HA -0.147 4.231 4.320 0.096 0.000 0.218 138 A C 2.337 179.824 177.584 -0.161 0.000 1.175 138 A CA 1.404 53.389 52.037 -0.088 0.000 0.628 138 A CB -0.697 18.255 19.000 -0.079 0.000 0.814 138 A HN 0.230 nan 8.150 nan 0.000 0.444 139 V N 0.135 119.909 119.914 -0.234 0.000 2.407 139 V HA -0.245 3.932 4.120 0.096 0.000 0.248 139 V C 2.531 178.181 176.094 -0.739 0.000 1.055 139 V CA 1.869 63.901 62.300 -0.446 0.000 1.049 139 V CB -0.733 30.827 31.823 -0.439 0.000 0.662 139 V HN 0.575 nan 8.190 nan 0.000 0.455 140 L N -0.445 120.493 121.223 -0.474 0.000 2.083 140 L HA -0.146 4.252 4.340 0.096 0.000 0.209 140 L C 2.622 179.389 176.870 -0.171 0.000 1.083 140 L CA 1.502 56.143 54.840 -0.332 0.000 0.752 140 L CB -0.637 41.329 42.059 -0.154 0.000 0.899 140 L HN 0.284 nan 8.230 nan 0.000 0.433 141 S N 0.039 115.664 115.700 -0.126 0.000 2.382 141 S HA -0.168 4.360 4.470 0.096 0.000 0.228 141 S C 1.859 176.438 174.600 -0.036 0.000 1.027 141 S CA 1.148 59.320 58.200 -0.046 0.000 0.991 141 S CB -0.265 62.920 63.200 -0.025 0.000 0.823 141 S HN 0.228 nan 8.310 nan 0.000 0.469 142 L N 0.986 122.155 121.223 -0.091 0.000 2.017 142 L HA -0.087 4.310 4.340 0.096 0.000 0.208 142 L C 1.863 178.788 176.870 0.091 0.000 1.073 142 L CA 1.752 56.578 54.840 -0.023 0.000 0.745 142 L CB -0.794 41.231 42.059 -0.055 0.000 0.894 142 L HN 0.440 nan 8.230 nan 0.000 0.432 143 Y N -0.962 119.317 120.300 -0.035 0.000 2.165 143 Y HA -0.278 4.333 4.550 0.101 0.000 0.286 143 Y C 2.488 178.360 175.900 -0.047 0.000 1.155 143 Y CA 0.313 58.381 58.100 -0.054 0.000 1.164 143 Y CB -0.460 37.945 38.460 -0.092 0.000 0.978 143 Y HN 0.363 nan 8.280 nan 0.000 0.513 144 A N 0.104 123.000 122.820 0.125 0.000 2.019 144 A HA -0.200 4.178 4.320 0.096 0.000 0.219 144 A C 2.209 179.829 177.584 0.060 0.000 1.164 144 A CA 1.772 53.851 52.037 0.070 0.000 0.644 144 A CB -0.800 18.235 19.000 0.059 0.000 0.805 144 A HN 0.482 nan 8.150 nan 0.000 0.449 145 S N -1.970 113.766 115.700 0.061 0.000 2.603 145 S HA 0.376 4.904 4.470 0.096 0.000 0.220 145 S C 1.295 175.923 174.600 0.046 0.000 0.967 145 S CA 0.960 59.190 58.200 0.050 0.000 0.920 145 S CB -0.329 62.898 63.200 0.046 0.000 0.773 145 S HN 1.911 nan 8.310 nan 0.000 0.529 146 G N 0.727 109.557 108.800 0.050 0.000 2.132 146 G HA2 -0.222 3.796 3.960 0.096 0.000 0.228 146 G HA3 -0.222 3.796 3.960 0.096 0.000 0.228 146 G C -0.042 174.877 174.900 0.031 0.000 1.000 146 G CA -0.150 44.967 45.100 0.029 0.000 0.693 146 G HN 0.615 nan 8.290 nan 0.000 0.515 147 R N -1.058 119.482 120.500 0.066 0.000 2.854 147 R HA 0.710 5.108 4.340 0.096 0.000 0.271 147 R C 1.282 177.654 176.300 0.120 0.000 0.996 147 R CA -0.073 56.066 56.100 0.065 0.000 0.961 147 R CB 1.260 31.596 30.300 0.059 0.000 1.182 147 R HN 0.260 nan 8.270 nan 0.000 0.479 148 T N -3.454 111.147 114.554 0.080 0.000 3.040 148 T HA 0.177 4.584 4.350 0.096 0.000 0.266 148 T C 0.303 175.040 174.700 0.063 0.000 1.005 148 T CA -0.059 62.116 62.100 0.124 0.000 0.906 148 T CB 0.535 69.446 68.868 0.072 0.000 1.082 148 T HN 0.360 nan 8.240 nan 0.000 0.531 149 T N 1.284 115.852 114.554 0.023 0.000 2.841 149 T HA 0.733 5.141 4.350 0.096 0.000 0.285 149 T C -0.193 174.536 174.700 0.048 0.000 0.991 149 T CA -0.302 61.809 62.100 0.019 0.000 0.966 149 T CB 1.544 70.380 68.868 -0.054 0.000 0.962 149 T HN 0.673 nan 8.240 nan 0.000 0.438 150 G N 1.717 110.553 108.800 0.059 0.000 2.328 150 G HA2 0.491 4.509 3.960 0.096 0.000 0.295 150 G HA3 0.491 4.509 3.960 0.096 0.000 0.295 150 G C -2.096 172.817 174.900 0.021 0.000 1.413 150 G CA -0.796 44.329 45.100 0.041 0.000 0.817 150 G HN 0.838 nan 8.290 nan 0.000 0.546 151 I N 0.637 121.209 120.570 0.002 0.000 2.378 151 I HA 0.697 4.924 4.170 0.096 0.000 0.291 151 I C -0.652 175.458 176.117 -0.011 0.000 0.992 151 I CA -0.990 60.298 61.300 -0.021 0.000 1.154 151 I CB 1.612 39.579 38.000 -0.056 0.000 1.315 151 I HN 0.320 nan 8.210 nan 0.000 0.448 152 V N 7.881 127.783 119.914 -0.020 0.000 2.472 152 V HA 0.361 4.538 4.120 0.096 0.000 0.290 152 V C -0.357 175.732 176.094 -0.008 0.000 1.037 152 V CA -0.672 61.620 62.300 -0.013 0.000 0.908 152 V CB 1.589 33.396 31.823 -0.027 0.000 0.985 152 V HN 0.577 nan 8.190 nan 0.000 0.454 153 L N 4.335 125.560 121.223 0.002 0.000 2.294 153 L HA 0.599 4.997 4.340 0.096 0.000 0.283 153 L C -0.617 176.258 176.870 0.009 0.000 1.015 153 L CA 0.087 54.929 54.840 0.003 0.000 0.831 153 L CB 1.221 43.277 42.059 -0.005 0.000 1.217 153 L HN 0.680 nan 8.230 nan 0.000 0.420 154 D N 3.147 123.561 120.400 0.024 0.000 2.460 154 D HA 0.252 4.949 4.640 0.096 0.000 0.232 154 D C -1.116 175.192 176.300 0.014 0.000 1.079 154 D CA 0.060 54.075 54.000 0.026 0.000 0.864 154 D CB 1.310 42.139 40.800 0.047 0.000 1.048 154 D HN 0.388 nan 8.370 nan 0.000 0.523 155 S N 2.489 118.185 115.700 -0.006 0.000 2.433 155 S HA 0.749 5.277 4.470 0.096 0.000 0.310 155 S C 0.302 174.891 174.600 -0.018 0.000 1.097 155 S CA -0.384 57.801 58.200 -0.025 0.000 1.103 155 S CB 0.830 64.015 63.200 -0.024 0.000 0.992 155 S HN 0.549 nan 8.310 nan 0.000 0.469 156 G N 3.279 112.061 108.800 -0.029 0.000 3.356 156 G HA2 0.265 4.282 3.960 0.096 0.000 0.178 156 G HA3 0.265 4.282 3.960 0.096 0.000 0.178 156 G C 0.148 175.031 174.900 -0.029 0.000 1.175 156 G CA -0.109 44.976 45.100 -0.025 0.000 0.840 156 G HN 0.606 nan 8.290 nan 0.000 0.658 157 D N -1.222 119.160 120.400 -0.031 0.000 2.214 157 D HA 0.117 4.815 4.640 0.096 0.000 0.217 157 D C 2.375 178.643 176.300 -0.053 0.000 0.973 157 D CA 1.551 55.532 54.000 -0.032 0.000 0.880 157 D CB -0.111 40.677 40.800 -0.021 0.000 1.031 157 D HN 0.359 nan 8.370 nan 0.000 0.468 158 G N -0.674 108.088 108.800 -0.065 0.000 2.656 158 G HA2 0.238 4.255 3.960 0.096 0.000 0.211 158 G HA3 0.238 4.255 3.960 0.096 0.000 0.211 158 G C 0.118 174.951 174.900 -0.111 0.000 1.137 158 G CA 0.571 45.618 45.100 -0.088 0.000 0.802 158 G HN 0.251 nan 8.290 nan 0.000 0.527 159 V N -1.787 118.047 119.914 -0.133 0.000 3.040 159 V HA 0.741 4.918 4.120 0.096 0.000 0.312 159 V C -0.629 175.332 176.094 -0.221 0.000 1.115 159 V CA -0.892 61.273 62.300 -0.225 0.000 0.998 159 V CB 1.478 33.063 31.823 -0.397 0.000 1.042 159 V HN -0.079 nan 8.190 nan 0.000 0.433 160 T N 1.248 115.646 114.554 -0.260 0.000 2.888 160 T HA 0.703 5.111 4.350 0.096 0.000 0.284 160 T C -1.018 173.533 174.700 -0.249 0.000 1.017 160 T CA -0.247 61.738 62.100 -0.192 0.000 1.022 160 T CB 0.920 69.706 68.868 -0.137 0.000 1.013 160 T HN 0.910 nan 8.240 nan 0.000 0.465 161 H N 0.999 120.038 119.070 -0.052 0.000 2.954 161 H HA 0.364 4.991 4.556 0.119 0.000 0.361 161 H C -0.758 174.538 175.328 -0.055 0.000 1.122 161 H CA -0.831 55.186 56.048 -0.051 0.000 1.217 161 H CB 1.509 31.246 29.762 -0.041 0.000 1.776 161 H HN 0.516 nan 8.280 nan 0.000 0.533 162 N N 1.732 120.482 118.700 0.084 0.000 2.408 162 N HA 0.448 5.245 4.740 0.096 0.000 0.280 162 N C -1.494 173.994 175.510 -0.038 0.000 1.002 162 N CA -0.504 52.548 53.050 0.003 0.000 0.907 162 N CB 2.071 40.542 38.487 -0.027 0.000 1.161 162 N HN 0.073 nan 8.380 nan 0.000 0.488 163 V N 3.639 123.521 119.914 -0.054 0.000 2.462 163 V HA 0.411 4.588 4.120 0.096 0.000 0.288 163 V C -2.325 173.731 176.094 -0.064 0.000 1.020 163 V CA -1.567 60.685 62.300 -0.079 0.000 0.857 163 V CB 1.430 33.197 31.823 -0.095 0.000 1.013 163 V HN 0.594 nan 8.190 nan 0.000 0.431 164 P HA 0.541 nan 4.420 nan 0.000 0.279 164 P C -0.845 176.455 177.300 -0.000 0.000 1.239 164 P CA -0.142 62.927 63.100 -0.052 0.000 0.789 164 P CB 1.519 33.159 31.700 -0.100 0.000 0.933 165 I N 3.009 123.609 120.570 0.050 0.000 2.569 165 I HA 0.363 4.590 4.170 0.096 0.000 0.290 165 I C -0.992 175.242 176.117 0.196 0.000 1.088 165 I CA -0.868 60.495 61.300 0.104 0.000 1.047 165 I CB 2.344 40.373 38.000 0.048 0.000 1.237 165 I HN 0.300 nan 8.210 nan 0.000 0.421 166 Y N 4.956 125.311 120.300 0.092 0.000 2.346 166 Y HA 0.295 4.895 4.550 0.083 0.000 0.332 166 Y C 0.143 176.123 175.900 0.134 0.000 0.985 166 Y CA -0.412 57.738 58.100 0.084 0.000 1.112 166 Y CB 1.240 39.729 38.460 0.049 0.000 1.170 166 Y HN 0.694 nan 8.280 nan 0.000 0.447 167 E N 4.076 124.122 120.200 -0.257 0.000 2.360 167 E HA -0.307 4.101 4.350 0.096 0.000 0.238 167 E C 1.065 177.767 176.600 0.170 0.000 1.186 167 E CA 0.918 57.241 56.400 -0.129 0.000 0.719 167 E CB -1.359 28.203 29.700 -0.230 0.000 1.236 167 E HN 1.225 nan 8.360 nan 0.000 0.386 168 G N -0.898 108.024 108.800 0.204 0.000 2.268 168 G HA2 -0.374 3.643 3.960 0.096 0.000 0.240 168 G HA3 -0.374 3.643 3.960 0.096 0.000 0.240 168 G C -0.022 175.021 174.900 0.239 0.000 1.010 168 G CA 0.304 45.567 45.100 0.272 0.000 0.618 168 G HN 0.372 nan 8.290 nan 0.000 0.516 169 Y N 2.294 122.660 120.300 0.111 0.000 2.425 169 Y HA 0.582 5.166 4.550 0.057 0.000 0.347 169 Y C 1.127 177.082 175.900 0.091 0.000 0.976 169 Y CA -0.331 57.833 58.100 0.107 0.000 1.190 169 Y CB 1.096 39.630 38.460 0.123 0.000 1.136 169 Y HN 0.502 nan 8.280 nan 0.000 0.517 170 A N 4.761 127.662 122.820 0.134 0.000 2.507 170 A HA 0.296 4.673 4.320 0.096 0.000 0.235 170 A C -0.425 177.237 177.584 0.131 0.000 1.070 170 A CA -0.108 51.978 52.037 0.081 0.000 0.768 170 A CB 0.116 19.116 19.000 0.000 0.000 1.011 170 A HN 0.859 nan 8.150 nan 0.000 0.502 171 L N 3.931 125.204 121.223 0.084 0.000 2.356 171 L HA 0.286 4.684 4.340 0.096 0.000 0.264 171 L C -1.460 175.434 176.870 0.040 0.000 1.029 171 L CA -1.642 53.268 54.840 0.118 0.000 0.897 171 L CB 1.659 43.768 42.059 0.083 0.000 1.256 171 L HN 0.599 nan 8.230 nan 0.000 0.444 172 P HA -0.238 nan 4.420 nan 0.000 0.216 172 P C 1.378 178.701 177.300 0.039 0.000 1.150 172 P CA 1.553 64.680 63.100 0.044 0.000 0.837 172 P CB -0.140 31.600 31.700 0.067 0.000 0.786 173 H N 0.340 119.401 119.070 -0.015 0.000 2.422 173 H HA 0.047 4.610 4.556 0.011 0.000 0.298 173 H C 1.453 176.762 175.328 -0.032 0.000 1.098 173 H CA 1.748 57.782 56.048 -0.022 0.000 1.315 173 H CB -1.030 28.717 29.762 -0.024 0.000 1.382 173 H HN 0.111 nan 8.280 nan 0.000 0.523 174 A N 1.382 123.838 122.820 -0.607 0.000 2.275 174 A HA 0.276 4.654 4.320 0.096 0.000 0.212 174 A C 1.246 178.693 177.584 -0.229 0.000 1.201 174 A CA -0.492 51.266 52.037 -0.465 0.000 0.843 174 A CB -0.260 18.382 19.000 -0.596 0.000 0.873 174 A HN 0.269 nan 8.150 nan 0.000 0.492 175 I N 1.986 122.457 120.570 -0.163 0.000 2.710 175 I HA 0.030 4.257 4.170 0.096 0.000 0.286 175 I C 0.020 176.100 176.117 -0.062 0.000 1.181 175 I CA 0.571 61.808 61.300 -0.106 0.000 1.430 175 I CB 0.615 38.551 38.000 -0.107 0.000 1.367 175 I HN 0.268 nan 8.210 nan 0.000 0.577 176 M N 7.318 126.901 119.600 -0.028 0.000 2.383 176 M HA 0.418 4.956 4.480 0.096 0.000 0.325 176 M C -0.362 175.998 176.300 0.100 0.000 1.092 176 M CA -0.516 54.789 55.300 0.007 0.000 0.961 176 M CB 1.962 34.547 32.600 -0.024 0.000 1.672 176 M HN 0.523 nan 8.290 nan 0.000 0.438 177 R N 3.391 123.951 120.500 0.100 0.000 2.352 177 R HA 0.395 4.793 4.340 0.096 0.000 0.304 177 R C -1.719 174.558 176.300 -0.038 0.000 1.104 177 R CA -0.704 55.467 56.100 0.119 0.000 0.991 177 R CB 0.883 31.295 30.300 0.187 0.000 1.140 177 R HN 0.660 nan 8.270 nan 0.000 0.540 178 L N 3.910 125.080 121.223 -0.089 0.000 2.360 178 L HA 0.195 4.592 4.340 0.096 0.000 0.276 178 L C -0.215 176.569 176.870 -0.143 0.000 1.121 178 L CA 0.502 55.276 54.840 -0.109 0.000 0.845 178 L CB 0.959 42.949 42.059 -0.115 0.000 1.143 178 L HN 0.469 nan 8.230 nan 0.000 0.452 179 D N 5.393 125.725 120.400 -0.113 0.000 2.845 179 D HA 0.348 5.045 4.640 0.096 0.000 0.235 179 D C -1.022 175.213 176.300 -0.108 0.000 1.158 179 D CA 0.306 54.239 54.000 -0.112 0.000 0.990 179 D CB -0.397 40.354 40.800 -0.081 0.000 1.094 179 D HN 0.420 nan 8.370 nan 0.000 0.486 180 L N -0.427 120.723 121.223 -0.121 0.000 2.787 180 L HA 0.660 5.058 4.340 0.096 0.000 0.260 180 L C -1.879 174.929 176.870 -0.103 0.000 0.921 180 L CA -0.371 54.406 54.840 -0.105 0.000 0.984 180 L CB 0.896 42.891 42.059 -0.106 0.000 1.519 180 L HN 0.007 nan 8.230 nan 0.000 0.452 181 A N 3.037 125.811 122.820 -0.078 0.000 3.251 181 A HA 0.756 5.134 4.320 0.096 0.000 0.303 181 A C 0.935 178.510 177.584 -0.015 0.000 1.144 181 A CA -0.033 51.973 52.037 -0.053 0.000 0.606 181 A CB -0.319 18.641 19.000 -0.066 0.000 1.494 181 A HN 1.640 nan 8.150 nan 0.000 0.653 182 G N -0.104 108.700 108.800 0.006 0.000 2.556 182 G HA2 -0.282 3.736 3.960 0.096 0.000 0.220 182 G HA3 -0.282 3.736 3.960 0.096 0.000 0.220 182 G C 1.403 176.312 174.900 0.016 0.000 1.156 182 G CA 1.620 46.738 45.100 0.029 0.000 0.766 182 G HN 0.701 nan 8.290 nan 0.000 0.583 183 R N 0.143 120.634 120.500 -0.015 0.000 2.105 183 R HA -0.067 4.330 4.340 0.096 0.000 0.239 183 R C 2.181 178.474 176.300 -0.012 0.000 1.135 183 R CA 1.514 57.598 56.100 -0.028 0.000 0.967 183 R CB -0.231 30.027 30.300 -0.071 0.000 0.861 183 R HN 0.392 nan 8.270 nan 0.000 0.442 184 D N 0.090 120.482 120.400 -0.012 0.000 2.224 184 D HA -0.102 4.595 4.640 0.096 0.000 0.205 184 D C 1.622 177.955 176.300 0.055 0.000 0.965 184 D CA 0.784 54.785 54.000 0.002 0.000 0.852 184 D CB 0.209 40.989 40.800 -0.033 0.000 0.947 184 D HN 0.089 nan 8.370 nan 0.000 0.494 185 L N 0.722 121.985 121.223 0.068 0.000 2.209 185 L HA -0.015 4.382 4.340 0.096 0.000 0.207 185 L C 2.466 179.404 176.870 0.114 0.000 1.094 185 L CA 1.257 56.173 54.840 0.127 0.000 0.790 185 L CB -0.973 41.165 42.059 0.132 0.000 0.932 185 L HN -0.080 nan 8.230 nan 0.000 0.447 186 T N -0.914 113.678 114.554 0.063 0.000 2.746 186 T HA -0.162 4.245 4.350 0.096 0.000 0.267 186 T C 1.556 176.264 174.700 0.012 0.000 1.039 186 T CA 1.387 63.498 62.100 0.018 0.000 1.142 186 T CB -0.112 68.757 68.868 0.002 0.000 0.866 186 T HN 0.310 nan 8.240 nan 0.000 0.444 187 D N -0.143 120.281 120.400 0.040 0.000 2.097 187 D HA -0.082 4.615 4.640 0.096 0.000 0.197 187 D C 1.858 178.213 176.300 0.090 0.000 0.984 187 D CA 1.023 55.052 54.000 0.047 0.000 0.826 187 D CB -0.169 40.656 40.800 0.042 0.000 0.973 187 D HN 0.351 nan 8.370 nan 0.000 0.460 188 Y N 1.538 121.831 120.300 -0.013 0.000 2.224 188 Y HA -0.159 4.449 4.550 0.097 0.000 0.289 188 Y C 2.041 177.934 175.900 -0.012 0.000 1.146 188 Y CA 0.747 58.843 58.100 -0.005 0.000 1.182 188 Y CB -0.459 38.005 38.460 0.007 0.000 0.983 188 Y HN -0.086 nan 8.280 nan 0.000 0.524 189 L N -0.176 120.959 121.223 -0.147 0.000 2.201 189 L HA -0.143 4.255 4.340 0.096 0.000 0.212 189 L C 2.092 178.835 176.870 -0.212 0.000 1.105 189 L CA 1.652 56.337 54.840 -0.259 0.000 0.775 189 L CB -0.580 41.383 42.059 -0.159 0.000 0.913 189 L HN 0.287 nan 8.230 nan 0.000 0.440 190 M N -1.040 118.486 119.600 -0.122 0.000 2.254 190 M HA -0.177 4.361 4.480 0.096 0.000 0.265 190 M C 2.233 178.540 176.300 0.011 0.000 1.066 190 M CA 1.509 56.787 55.300 -0.037 0.000 1.123 190 M CB -0.184 32.424 32.600 0.014 0.000 1.388 190 M HN 0.153 nan 8.290 nan 0.000 0.425 191 K N 1.357 121.735 120.400 -0.037 0.000 2.025 191 K HA -0.152 4.225 4.320 0.096 0.000 0.207 191 K C 1.631 178.186 176.600 -0.075 0.000 1.049 191 K CA 1.562 57.836 56.287 -0.021 0.000 0.933 191 K CB -0.202 32.317 32.500 0.031 0.000 0.714 191 K HN 0.451 nan 8.250 nan 0.000 0.438 192 I N -1.317 119.123 120.570 -0.217 0.000 2.617 192 I HA -0.056 4.171 4.170 0.096 0.000 0.256 192 I C 1.918 177.968 176.117 -0.110 0.000 1.167 192 I CA 0.451 61.616 61.300 -0.226 0.000 1.469 192 I CB -0.178 37.552 38.000 -0.450 0.000 1.098 192 I HN 0.009 nan 8.210 nan 0.000 0.436 193 L N 0.875 122.073 121.223 -0.041 0.000 2.072 193 L HA -0.073 4.325 4.340 0.096 0.000 0.205 193 L C 2.583 179.582 176.870 0.216 0.000 1.079 193 L CA 2.124 57.043 54.840 0.131 0.000 0.752 193 L CB -0.849 41.310 42.059 0.167 0.000 0.906 193 L HN 0.384 nan 8.230 nan 0.000 0.436 194 T N -1.765 112.901 114.554 0.188 0.000 3.072 194 T HA -0.104 4.303 4.350 0.096 0.000 0.266 194 T C 1.596 176.287 174.700 -0.014 0.000 1.127 194 T CA 1.083 63.244 62.100 0.101 0.000 1.107 194 T CB -0.039 68.887 68.868 0.096 0.000 0.910 194 T HN 0.426 nan 8.240 nan 0.000 0.513 195 E N 0.162 120.342 120.200 -0.033 0.000 2.112 195 E HA 0.066 4.473 4.350 0.096 0.000 0.190 195 E C 2.424 178.959 176.600 -0.109 0.000 0.979 195 E CA 0.371 56.732 56.400 -0.065 0.000 0.814 195 E CB -0.032 29.632 29.700 -0.060 0.000 0.762 195 E HN 0.193 nan 8.360 nan 0.000 0.460 196 R N -0.482 119.932 120.500 -0.144 0.000 2.189 196 R HA -0.072 4.325 4.340 0.096 0.000 0.218 196 R C 1.097 177.190 176.300 -0.345 0.000 1.074 196 R CA 1.463 57.437 56.100 -0.211 0.000 0.991 196 R CB 0.347 30.529 30.300 -0.196 0.000 0.883 196 R HN 0.340 nan 8.270 nan 0.000 0.457 197 G N -1.798 106.745 108.800 -0.430 0.000 3.758 197 G HA2 -0.088 3.929 3.960 0.096 0.000 0.206 197 G HA3 -0.088 3.929 3.960 0.096 0.000 0.206 197 G C -0.044 174.636 174.900 -0.367 0.000 0.946 197 G CA -0.439 44.387 45.100 -0.456 0.000 0.885 197 G HN 0.230 nan 8.290 nan 0.000 0.392 198 Y N 1.147 121.422 120.300 -0.041 0.000 2.330 198 Y HA 0.672 5.280 4.550 0.096 0.000 0.387 198 Y C 1.026 176.787 175.900 -0.232 0.000 1.365 198 Y CA 0.159 58.175 58.100 -0.139 0.000 1.828 198 Y CB 0.668 39.070 38.460 -0.096 0.000 1.696 198 Y HN 0.115 nan 8.280 nan 0.000 0.616 199 S N 0.369 115.868 115.700 -0.336 0.000 2.775 199 S HA 0.533 5.061 4.470 0.096 0.000 0.277 199 S C -1.777 172.454 174.600 -0.615 0.000 1.156 199 S CA -0.562 57.436 58.200 -0.336 0.000 1.081 199 S CB -0.595 62.477 63.200 -0.213 0.000 1.054 199 S HN 0.458 nan 8.310 nan 0.000 0.482 200 F N 4.122 124.092 119.950 0.033 0.000 2.577 200 F HA 0.464 5.049 4.527 0.097 0.000 0.344 200 F C 0.592 176.394 175.800 0.005 0.000 1.145 200 F CA -0.628 57.380 58.000 0.013 0.000 0.996 200 F CB 1.982 40.983 39.000 0.000 0.000 1.248 200 F HN 0.359 nan 8.300 nan 0.000 0.447 201 V N -0.678 119.324 119.914 0.147 0.000 3.264 201 V HA 0.041 4.219 4.120 0.096 0.000 0.262 201 V C 0.702 176.838 176.094 0.071 0.000 1.616 201 V CA 0.436 62.788 62.300 0.086 0.000 1.033 201 V CB 0.465 32.315 31.823 0.045 0.000 0.865 201 V HN 0.690 nan 8.190 nan 0.000 0.420 202 T N -2.419 112.182 114.554 0.077 0.000 2.880 202 T HA 0.250 4.657 4.350 0.096 0.000 0.279 202 T C 1.331 176.068 174.700 0.062 0.000 0.990 202 T CA 0.664 62.798 62.100 0.057 0.000 0.938 202 T CB 1.544 70.439 68.868 0.046 0.000 1.206 202 T HN 0.115 nan 8.240 nan 0.000 0.573 203 T N -0.702 113.881 114.554 0.049 0.000 2.777 203 T HA 0.012 4.420 4.350 0.096 0.000 0.266 203 T C 2.068 176.799 174.700 0.052 0.000 1.040 203 T CA 1.509 63.638 62.100 0.048 0.000 1.141 203 T CB -1.090 67.802 68.868 0.040 0.000 0.868 203 T HN 0.771 nan 8.240 nan 0.000 0.444 204 A N 0.395 123.248 122.820 0.054 0.000 2.072 204 A HA 0.208 4.585 4.320 0.096 0.000 0.216 204 A C 2.040 179.673 177.584 0.083 0.000 1.156 204 A CA 1.009 53.081 52.037 0.057 0.000 0.701 204 A CB -0.341 18.688 19.000 0.048 0.000 0.816 204 A HN 0.680 nan 8.150 nan 0.000 0.458 205 E N -0.588 119.677 120.200 0.109 0.000 2.358 205 E HA -0.055 4.353 4.350 0.096 0.000 0.195 205 E C 2.080 178.765 176.600 0.142 0.000 1.010 205 E CA 0.235 56.749 56.400 0.190 0.000 0.856 205 E CB -0.035 29.815 29.700 0.249 0.000 0.795 205 E HN 0.535 nan 8.360 nan 0.000 0.504 206 R N 1.009 121.557 120.500 0.081 0.000 2.092 206 R HA -0.122 4.275 4.340 0.096 0.000 0.231 206 R C 1.578 177.881 176.300 0.005 0.000 1.119 206 R CA 1.048 57.166 56.100 0.031 0.000 0.970 206 R CB 0.193 30.515 30.300 0.037 0.000 0.864 206 R HN 0.076 nan 8.270 nan 0.000 0.440 207 E N 0.458 120.675 120.200 0.029 0.000 2.204 207 E HA -0.170 4.238 4.350 0.096 0.000 0.194 207 E C 1.996 178.605 176.600 0.015 0.000 0.989 207 E CA 0.888 57.303 56.400 0.025 0.000 0.824 207 E CB -0.079 29.646 29.700 0.041 0.000 0.756 207 E HN 0.476 nan 8.360 nan 0.000 0.477 208 I N 0.459 121.039 120.570 0.017 0.000 2.286 208 I HA -0.182 4.045 4.170 0.096 0.000 0.245 208 I C 2.196 178.205 176.117 -0.181 0.000 1.104 208 I CA 0.635 61.937 61.300 0.004 0.000 1.397 208 I CB 0.005 38.064 38.000 0.098 0.000 1.072 208 I HN -0.094 nan 8.210 nan 0.000 0.417 209 V N 0.540 120.283 119.914 -0.285 0.000 2.871 209 V HA -0.136 4.042 4.120 0.096 0.000 0.256 209 V C 2.424 178.369 176.094 -0.248 0.000 1.082 209 V CA 1.216 63.254 62.300 -0.436 0.000 1.105 209 V CB -0.745 30.766 31.823 -0.520 0.000 0.713 209 V HN 0.369 nan 8.190 nan 0.000 0.473 210 R N 0.197 120.615 120.500 -0.136 0.000 2.153 210 R HA -0.141 4.257 4.340 0.096 0.000 0.218 210 R C 1.947 178.211 176.300 -0.061 0.000 1.072 210 R CA 1.452 57.507 56.100 -0.075 0.000 0.990 210 R CB -0.127 30.152 30.300 -0.034 0.000 0.889 210 R HN 0.544 nan 8.270 nan 0.000 0.452 211 D N 0.255 120.623 120.400 -0.052 0.000 2.097 211 D HA -0.112 4.585 4.640 0.096 0.000 0.197 211 D C 1.756 178.043 176.300 -0.022 0.000 0.984 211 D CA 1.212 55.219 54.000 0.012 0.000 0.826 211 D CB 0.077 40.947 40.800 0.118 0.000 0.973 211 D HN 0.217 nan 8.370 nan 0.000 0.460 212 I N 0.241 120.676 120.570 -0.227 0.000 2.286 212 I HA -0.224 4.003 4.170 0.096 0.000 0.248 212 I C 2.414 178.449 176.117 -0.136 0.000 1.115 212 I CA 0.891 61.982 61.300 -0.348 0.000 1.392 212 I CB -0.242 37.363 38.000 -0.658 0.000 1.065 212 I HN 0.041 nan 8.210 nan 0.000 0.418 213 K N 1.385 121.723 120.400 -0.104 0.000 2.026 213 K HA -0.212 4.166 4.320 0.096 0.000 0.208 213 K C 1.710 178.318 176.600 0.013 0.000 1.048 213 K CA 1.741 58.026 56.287 -0.004 0.000 0.929 213 K CB -0.008 32.497 32.500 0.008 0.000 0.713 213 K HN 0.358 nan 8.250 nan 0.000 0.439 214 E N -0.367 119.810 120.200 -0.037 0.000 2.481 214 E HA -0.048 4.360 4.350 0.096 0.000 0.195 214 E C 1.336 177.922 176.600 -0.023 0.000 1.047 214 E CA 0.400 56.754 56.400 -0.077 0.000 0.867 214 E CB 0.414 30.070 29.700 -0.074 0.000 0.858 214 E HN 0.234 nan 8.360 nan 0.000 0.513 215 K N -0.455 119.964 120.400 0.032 0.000 2.387 215 K HA 0.124 4.502 4.320 0.096 0.000 0.197 215 K C 1.094 177.755 176.600 0.101 0.000 1.127 215 K CA 0.163 56.493 56.287 0.071 0.000 0.950 215 K CB 0.715 33.289 32.500 0.122 0.000 1.017 215 K HN 0.029 nan 8.250 nan 0.000 0.519 216 L N 0.405 121.699 121.223 0.118 0.000 2.749 216 L HA 0.206 4.603 4.340 0.096 0.000 0.242 216 L C 0.678 177.705 176.870 0.263 0.000 1.103 216 L CA 0.178 55.117 54.840 0.165 0.000 0.906 216 L CB -0.119 42.016 42.059 0.126 0.000 1.228 216 L HN 0.001 nan 8.230 nan 0.000 0.517 217 C N 1.084 120.539 119.300 0.259 0.000 2.657 217 C HA 0.401 4.918 4.460 0.096 0.000 0.404 217 C C 0.194 175.494 174.990 0.516 0.000 1.291 217 C CA -0.269 58.955 59.018 0.343 0.000 2.218 217 C CB -0.750 27.242 27.740 0.421 0.000 2.687 217 C HN 0.478 nan 8.230 nan 0.000 0.634 218 Y N -1.097 119.380 120.300 0.296 0.000 2.624 218 Y HA 0.635 5.243 4.550 0.095 0.000 0.334 218 Y C -1.170 174.860 175.900 0.216 0.000 1.155 218 Y CA -1.343 56.920 58.100 0.271 0.000 1.046 218 Y CB 0.428 39.003 38.460 0.192 0.000 1.316 218 Y HN 0.250 nan 8.280 nan 0.000 0.457 219 V N 3.297 123.367 119.914 0.259 0.000 2.368 219 V HA 0.625 4.803 4.120 0.096 0.000 0.266 219 V C 0.620 176.782 176.094 0.115 0.000 1.045 219 V CA -0.164 62.199 62.300 0.105 0.000 0.899 219 V CB 0.267 32.174 31.823 0.140 0.000 1.006 219 V HN 0.981 nan 8.190 nan 0.000 0.470 220 A N 4.523 127.331 122.820 -0.021 0.000 2.462 220 A HA 0.377 4.754 4.320 0.096 0.000 0.243 220 A C 0.962 178.498 177.584 -0.080 0.000 1.076 220 A CA -0.257 51.751 52.037 -0.048 0.000 0.773 220 A CB 0.309 19.132 19.000 -0.294 0.000 1.010 220 A HN 0.827 nan 8.150 nan 0.000 0.493 221 L N 0.831 122.016 121.223 -0.063 0.000 2.044 221 L HA 0.060 4.458 4.340 0.096 0.000 0.205 221 L C 0.443 177.243 176.870 -0.116 0.000 1.075 221 L CA 1.969 56.754 54.840 -0.093 0.000 0.747 221 L CB -0.178 41.846 42.059 -0.057 0.000 0.903 221 L HN 0.731 nan 8.230 nan 0.000 0.435 222 D N -1.482 118.859 120.400 -0.099 0.000 2.462 222 D HA 0.036 4.734 4.640 0.096 0.000 0.245 222 D C 0.582 176.843 176.300 -0.065 0.000 1.122 222 D CA -0.425 53.529 54.000 -0.077 0.000 0.864 222 D CB 1.044 41.800 40.800 -0.073 0.000 1.098 222 D HN 0.121 nan 8.370 nan 0.000 0.541 223 F N 3.605 123.470 119.950 -0.140 0.000 2.234 223 F HA -0.095 4.491 4.527 0.097 0.000 0.299 223 F C 1.921 177.706 175.800 -0.026 0.000 1.087 223 F CA 1.345 59.297 58.000 -0.080 0.000 1.340 223 F CB 0.404 39.384 39.000 -0.033 0.000 1.031 223 F HN 0.409 nan 8.300 nan 0.000 0.500 224 E N 0.541 120.737 120.200 -0.007 0.000 2.051 224 E HA -0.227 4.180 4.350 0.096 0.000 0.192 224 E C 1.766 178.275 176.600 -0.150 0.000 0.991 224 E CA 2.039 58.398 56.400 -0.068 0.000 0.799 224 E CB -0.421 29.288 29.700 0.014 0.000 0.748 224 E HN 0.547 nan 8.360 nan 0.000 0.449 225 N N -0.432 118.185 118.700 -0.138 0.000 2.396 225 N HA -0.064 4.733 4.740 0.096 0.000 0.180 225 N C 1.246 176.640 175.510 -0.193 0.000 1.028 225 N CA 0.753 53.722 53.050 -0.135 0.000 0.893 225 N CB 0.182 38.607 38.487 -0.103 0.000 0.967 225 N HN 0.145 nan 8.380 nan 0.000 0.440 226 E N -0.322 119.687 120.200 -0.318 0.000 2.364 226 E HA 0.032 4.440 4.350 0.096 0.000 0.196 226 E C 1.311 177.678 176.600 -0.387 0.000 0.990 226 E CA 0.247 56.371 56.400 -0.459 0.000 0.886 226 E CB 0.221 29.443 29.700 -0.796 0.000 0.866 226 E HN 0.314 nan 8.360 nan 0.000 0.493 227 M N 0.376 119.772 119.600 -0.339 0.000 2.388 227 M HA 0.068 4.605 4.480 0.096 0.000 0.265 227 M C 1.904 178.154 176.300 -0.083 0.000 1.088 227 M CA 0.856 56.073 55.300 -0.138 0.000 1.134 227 M CB 0.217 32.597 32.600 -0.366 0.000 1.384 227 M HN 0.030 nan 8.290 nan 0.000 0.447 228 A N -1.554 121.198 122.820 -0.114 0.000 2.123 228 A HA -0.002 4.375 4.320 0.096 0.000 0.214 228 A C 2.010 179.565 177.584 -0.048 0.000 1.152 228 A CA 1.569 53.567 52.037 -0.065 0.000 0.728 228 A CB -0.842 18.119 19.000 -0.064 0.000 0.814 228 A HN 0.468 nan 8.150 nan 0.000 0.464 229 T N 0.047 114.564 114.554 -0.063 0.000 2.809 229 T HA 0.090 4.498 4.350 0.096 0.000 0.260 229 T C 2.293 176.994 174.700 0.002 0.000 1.039 229 T CA 1.252 63.329 62.100 -0.040 0.000 1.141 229 T CB -0.307 68.520 68.868 -0.067 0.000 0.869 229 T HN 0.524 nan 8.240 nan 0.000 0.437 230 A N 1.548 124.390 122.820 0.035 0.000 1.902 230 A HA 0.230 4.608 4.320 0.096 0.000 0.217 230 A C 2.464 180.079 177.584 0.051 0.000 1.181 230 A CA 1.620 53.708 52.037 0.085 0.000 0.623 230 A CB -0.919 18.192 19.000 0.185 0.000 0.818 230 A HN 0.488 nan 8.150 nan 0.000 0.443 231 A N -0.340 122.499 122.820 0.031 0.000 2.235 231 A HA 0.213 4.591 4.320 0.096 0.000 0.208 231 A C 1.748 179.338 177.584 0.009 0.000 1.172 231 A CA 1.556 53.603 52.037 0.016 0.000 0.786 231 A CB -0.457 18.547 19.000 0.006 0.000 0.804 231 A HN 1.075 nan 8.150 nan 0.000 0.479 232 S N -1.668 114.037 115.700 0.008 0.000 2.900 232 S HA 0.412 4.940 4.470 0.096 0.000 0.253 232 S C 0.021 174.625 174.600 0.007 0.000 1.029 232 S CA 0.494 58.697 58.200 0.004 0.000 1.096 232 S CB -0.452 62.747 63.200 -0.002 0.000 1.067 232 S HN 1.193 nan 8.310 nan 0.000 0.610 233 S N 0.010 115.719 115.700 0.015 0.000 2.570 233 S HA 0.455 4.983 4.470 0.096 0.000 0.286 233 S C -0.226 174.392 174.600 0.031 0.000 1.143 233 S CA -0.062 58.148 58.200 0.017 0.000 0.921 233 S CB 1.163 64.369 63.200 0.009 0.000 1.108 233 S HN 0.150 nan 8.310 nan 0.000 0.456 234 S N 2.454 118.173 115.700 0.032 0.000 2.710 234 S HA 0.107 4.634 4.470 0.096 0.000 0.224 234 S C 1.622 176.252 174.600 0.050 0.000 0.948 234 S CA 0.467 58.693 58.200 0.045 0.000 0.949 234 S CB -0.831 62.392 63.200 0.039 0.000 0.778 234 S HN 1.078 nan 8.310 nan 0.000 0.498 235 S N 0.612 116.338 115.700 0.043 0.000 2.507 235 S HA 0.058 4.585 4.470 0.096 0.000 0.235 235 S C 1.151 175.785 174.600 0.056 0.000 0.988 235 S CA 0.329 58.552 58.200 0.037 0.000 0.944 235 S CB -0.234 62.977 63.200 0.019 0.000 0.762 235 S HN 0.463 nan 8.310 nan 0.000 0.526 236 L N 1.063 122.344 121.223 0.096 0.000 2.693 236 L HA 0.449 4.846 4.340 0.096 0.000 0.235 236 L C 0.542 177.511 176.870 0.166 0.000 1.127 236 L CA 0.193 55.128 54.840 0.157 0.000 0.914 236 L CB -1.248 40.964 42.059 0.256 0.000 1.193 236 L HN 0.382 nan 8.230 nan 0.000 0.502 237 E N 1.237 121.508 120.200 0.119 0.000 2.331 237 E HA 0.310 4.718 4.350 0.096 0.000 0.272 237 E C -0.083 176.577 176.600 0.099 0.000 1.036 237 E CA -0.137 56.330 56.400 0.111 0.000 0.864 237 E CB 1.505 31.260 29.700 0.091 0.000 1.035 237 E HN -0.019 nan 8.360 nan 0.000 0.408 238 K N 1.010 121.473 120.400 0.105 0.000 2.482 238 K HA 0.424 4.801 4.320 0.096 0.000 0.257 238 K C -0.994 175.665 176.600 0.099 0.000 0.969 238 K CA -0.777 55.567 56.287 0.095 0.000 0.842 238 K CB 2.368 34.932 32.500 0.107 0.000 1.359 238 K HN 0.306 nan 8.250 nan 0.000 0.441 239 S N 1.163 116.917 115.700 0.089 0.000 2.451 239 S HA 0.400 4.928 4.470 0.096 0.000 0.301 239 S C -1.306 173.363 174.600 0.116 0.000 1.116 239 S CA -0.585 57.668 58.200 0.088 0.000 1.093 239 S CB 0.515 63.747 63.200 0.053 0.000 1.017 239 S HN 0.474 nan 8.310 nan 0.000 0.482 240 Y N 2.101 122.391 120.300 -0.016 0.000 2.409 240 Y HA 0.483 5.091 4.550 0.096 0.000 0.343 240 Y C -0.330 175.555 175.900 -0.025 0.000 0.973 240 Y CA -0.889 57.197 58.100 -0.022 0.000 1.064 240 Y CB 1.196 39.633 38.460 -0.037 0.000 1.207 240 Y HN 0.621 nan 8.280 nan 0.000 0.452 241 E N 4.996 124.887 120.200 -0.516 0.000 2.115 241 E HA 0.346 4.753 4.350 0.096 0.000 0.282 241 E C -1.476 174.936 176.600 -0.313 0.000 0.987 241 E CA -0.543 55.670 56.400 -0.312 0.000 0.797 241 E CB 0.477 30.024 29.700 -0.255 0.000 1.086 241 E HN 0.598 nan 8.360 nan 0.000 0.397 242 L N 6.626 127.841 121.223 -0.012 0.000 2.452 242 L HA 0.207 4.604 4.340 0.096 0.000 0.267 242 L C -1.460 175.427 176.870 0.028 0.000 1.188 242 L CA -1.722 53.180 54.840 0.104 0.000 0.821 242 L CB 0.290 42.426 42.059 0.129 0.000 1.102 242 L HN 0.647 nan 8.230 nan 0.000 0.470 243 P HA -0.127 nan 4.420 nan 0.000 0.221 243 P C 0.994 178.310 177.300 0.027 0.000 1.150 243 P CA 0.834 63.953 63.100 0.032 0.000 0.800 243 P CB 0.089 31.820 31.700 0.051 0.000 0.787 244 D N 0.180 120.604 120.400 0.039 0.000 2.310 244 D HA -0.071 4.626 4.640 0.096 0.000 0.212 244 D C 0.820 177.128 176.300 0.013 0.000 0.965 244 D CA 1.227 55.242 54.000 0.025 0.000 0.879 244 D CB -0.428 40.387 40.800 0.025 0.000 0.921 244 D HN 0.167 nan 8.370 nan 0.000 0.510 245 G N 0.996 109.803 108.800 0.011 0.000 2.970 245 G HA2 -0.145 3.873 3.960 0.096 0.000 0.249 245 G HA3 -0.145 3.873 3.960 0.096 0.000 0.249 245 G C -0.489 174.412 174.900 0.001 0.000 1.113 245 G CA 0.102 45.202 45.100 -0.000 0.000 1.119 245 G HN 0.508 nan 8.290 nan 0.000 0.552 246 Q N -1.829 117.972 119.800 0.003 0.000 2.832 246 Q HA 0.723 5.120 4.340 0.096 0.000 0.331 246 Q C -1.354 174.649 176.000 0.006 0.000 0.833 246 Q CA -0.929 54.878 55.803 0.007 0.000 0.794 246 Q CB 2.536 31.281 28.738 0.012 0.000 1.387 246 Q HN 0.541 nan 8.270 nan 0.000 0.508 247 V N 1.961 121.882 119.914 0.012 0.000 2.569 247 V HA 0.489 4.667 4.120 0.096 0.000 0.301 247 V C -0.866 175.234 176.094 0.009 0.000 1.044 247 V CA -0.469 61.840 62.300 0.016 0.000 0.874 247 V CB 1.580 33.412 31.823 0.016 0.000 1.002 247 V HN 0.617 nan 8.190 nan 0.000 0.424 248 I N 2.138 122.700 120.570 -0.014 0.000 3.133 248 I HA 0.935 5.163 4.170 0.096 0.000 0.311 248 I C -0.171 175.946 176.117 -0.000 0.000 1.072 248 I CA -0.382 60.848 61.300 -0.116 0.000 1.015 248 I CB 2.637 40.314 38.000 -0.538 0.000 1.233 248 I HN 0.466 nan 8.210 nan 0.000 0.473 249 T N 3.746 118.339 114.554 0.066 0.000 2.985 249 T HA 0.470 4.878 4.350 0.096 0.000 0.315 249 T C -0.552 174.248 174.700 0.166 0.000 1.001 249 T CA -0.034 62.139 62.100 0.122 0.000 1.016 249 T CB 0.645 69.592 68.868 0.131 0.000 0.993 249 T HN 0.648 nan 8.240 nan 0.000 0.454 250 I N 3.234 123.871 120.570 0.112 0.000 2.325 250 I HA 0.562 4.789 4.170 0.096 0.000 0.291 250 I C 0.893 177.069 176.117 0.099 0.000 1.019 250 I CA 0.236 61.597 61.300 0.102 0.000 1.302 250 I CB 0.641 38.660 38.000 0.031 0.000 1.401 250 I HN 0.752 nan 8.210 nan 0.000 0.485 251 G N 5.257 114.106 108.800 0.082 0.000 2.968 251 G HA2 -0.039 3.978 3.960 0.096 0.000 0.206 251 G HA3 -0.039 3.978 3.960 0.096 0.000 0.206 251 G C 0.836 175.764 174.900 0.048 0.000 2.051 251 G CA 0.207 45.359 45.100 0.087 0.000 0.773 251 G HN 0.713 nan 8.290 nan 0.000 0.741 252 N N 1.271 119.951 118.700 -0.033 0.000 2.453 252 N HA -0.097 4.701 4.740 0.096 0.000 0.183 252 N C 1.363 176.446 175.510 -0.712 0.000 1.041 252 N CA 1.197 54.081 53.050 -0.278 0.000 0.900 252 N CB -0.189 38.204 38.487 -0.157 0.000 0.961 252 N HN 0.556 nan 8.380 nan 0.000 0.443 253 E N 1.319 121.306 120.200 -0.354 0.000 2.511 253 E HA -0.028 4.379 4.350 0.096 0.000 0.196 253 E C 1.323 177.765 176.600 -0.263 0.000 1.066 253 E CA -0.033 56.174 56.400 -0.321 0.000 0.871 253 E CB -0.132 29.445 29.700 -0.206 0.000 0.863 253 E HN 0.476 nan 8.360 nan 0.000 0.520 254 R N 0.572 120.944 120.500 -0.213 0.000 2.070 254 R HA -0.104 4.294 4.340 0.096 0.000 0.233 254 R C 2.154 178.367 176.300 -0.144 0.000 1.137 254 R CA 2.175 58.250 56.100 -0.042 0.000 0.945 254 R CB -0.398 30.030 30.300 0.213 0.000 0.845 254 R HN 0.356 nan 8.270 nan 0.000 0.430 255 F N -1.265 118.505 119.950 -0.300 0.000 2.714 255 F HA 0.319 4.903 4.527 0.095 0.000 0.294 255 F C 2.039 177.804 175.800 -0.059 0.000 1.120 255 F CA -0.271 57.493 58.000 -0.394 0.000 1.398 255 F CB -0.165 38.423 39.000 -0.686 0.000 1.120 255 F HN -0.277 nan 8.300 nan 0.000 0.589 256 R N 0.431 120.707 120.500 -0.373 0.000 2.090 256 R HA -0.118 4.279 4.340 0.096 0.000 0.228 256 R C 2.414 178.840 176.300 0.209 0.000 1.110 256 R CA 1.349 57.488 56.100 0.065 0.000 0.973 256 R CB -0.917 29.358 30.300 -0.042 0.000 0.869 256 R HN 0.572 nan 8.270 nan 0.000 0.440 257 C N 1.489 120.821 119.300 0.053 0.000 2.386 257 C HA -0.047 4.470 4.460 0.096 0.000 0.279 257 C C -0.525 174.481 174.990 0.028 0.000 1.208 257 C CA 0.994 60.085 59.018 0.122 0.000 1.747 257 C CB -1.069 26.677 27.740 0.010 0.000 2.046 257 C HN 0.331 nan 8.230 nan 0.000 0.453 258 P HA -0.006 nan 4.420 nan 0.000 0.241 258 P C 1.017 178.191 177.300 -0.210 0.000 1.191 258 P CA 1.368 64.180 63.100 -0.481 0.000 0.771 258 P CB -0.273 30.762 31.700 -1.107 0.000 0.929 259 E N 0.633 120.771 120.200 -0.103 0.000 2.265 259 E HA -0.116 4.292 4.350 0.096 0.000 0.196 259 E C 1.656 178.032 176.600 -0.373 0.000 0.996 259 E CA 1.434 57.736 56.400 -0.164 0.000 0.832 259 E CB -1.179 28.383 29.700 -0.230 0.000 0.756 259 E HN 0.059 nan 8.360 nan 0.000 0.491 260 T N 0.945 115.284 114.554 -0.358 0.000 2.737 260 T HA -0.192 4.215 4.350 0.096 0.000 0.269 260 T C 1.691 176.216 174.700 -0.291 0.000 1.040 260 T CA 1.441 63.308 62.100 -0.387 0.000 1.142 260 T CB -0.291 68.446 68.868 -0.219 0.000 0.861 260 T HN 0.189 nan 8.240 nan 0.000 0.456 261 L N -0.471 120.609 121.223 -0.239 0.000 2.043 261 L HA -0.112 4.285 4.340 0.096 0.000 0.212 261 L C 2.152 178.775 176.870 -0.411 0.000 1.075 261 L CA 1.568 56.216 54.840 -0.320 0.000 0.752 261 L CB -0.505 41.314 42.059 -0.401 0.000 0.891 261 L HN 0.287 nan 8.230 nan 0.000 0.432 262 F N -0.560 119.287 119.950 -0.171 0.000 2.512 262 F HA -0.034 4.553 4.527 0.099 0.000 0.296 262 F C 1.072 176.808 175.800 -0.107 0.000 1.110 262 F CA 0.112 58.067 58.000 -0.075 0.000 1.446 262 F CB 0.134 39.017 39.000 -0.195 0.000 1.092 262 F HN 0.184 nan 8.300 nan 0.000 0.554 263 Q N -0.743 118.959 119.800 -0.164 0.000 2.786 263 Q HA 0.312 4.709 4.340 0.096 0.000 0.240 263 Q C -2.716 173.081 176.000 -0.339 0.000 0.928 263 Q CA -1.882 53.773 55.803 -0.246 0.000 0.721 263 Q CB 1.262 29.797 28.738 -0.338 0.000 1.318 263 Q HN -0.059 nan 8.270 nan 0.000 0.474 264 P HA -0.184 nan 4.420 nan 0.000 0.231 264 P C 1.224 178.460 177.300 -0.107 0.000 1.158 264 P CA 1.363 64.359 63.100 -0.173 0.000 0.763 264 P CB 0.209 31.830 31.700 -0.131 0.000 0.805 265 S N -1.995 113.676 115.700 -0.049 0.000 2.500 265 S HA -0.139 4.389 4.470 0.096 0.000 0.239 265 S C 1.797 176.464 174.600 0.111 0.000 0.989 265 S CA 0.586 58.805 58.200 0.031 0.000 0.951 265 S CB -1.756 61.478 63.200 0.058 0.000 0.759 265 S HN 0.158 nan 8.310 nan 0.000 0.523 266 F N 1.995 121.811 119.950 -0.223 0.000 2.202 266 F HA 0.022 4.608 4.527 0.098 0.000 0.301 266 F C 1.790 177.329 175.800 -0.435 0.000 1.082 266 F CA 0.877 58.683 58.000 -0.323 0.000 1.313 266 F CB -0.163 38.568 39.000 -0.448 0.000 1.024 266 F HN 0.340 nan 8.300 nan 0.000 0.495 267 I N -2.555 117.884 120.570 -0.218 0.000 3.856 267 I HA 0.499 4.727 4.170 0.096 0.000 0.333 267 I C 1.030 177.090 176.117 -0.094 0.000 1.525 267 I CA 0.253 61.424 61.300 -0.215 0.000 1.173 267 I CB -0.093 37.766 38.000 -0.235 0.000 1.175 267 I HN 0.107 nan 8.210 nan 0.000 0.424 268 G N 1.573 110.335 108.800 -0.063 0.000 2.160 268 G HA2 -0.271 3.746 3.960 0.096 0.000 0.251 268 G HA3 -0.271 3.746 3.960 0.096 0.000 0.251 268 G C -0.027 174.849 174.900 -0.040 0.000 1.008 268 G CA 0.205 45.282 45.100 -0.039 0.000 0.724 268 G HN 0.505 nan 8.290 nan 0.000 0.514 269 M N 0.103 119.674 119.600 -0.050 0.000 2.336 269 M HA 0.336 4.873 4.480 0.096 0.000 0.342 269 M C 1.260 177.532 176.300 -0.046 0.000 1.128 269 M CA -0.863 54.405 55.300 -0.053 0.000 1.016 269 M CB 0.979 33.536 32.600 -0.072 0.000 1.665 269 M HN 0.156 nan 8.290 nan 0.000 0.445 270 E N 1.065 121.241 120.200 -0.041 0.000 2.033 270 E HA -0.031 4.377 4.350 0.096 0.000 0.189 270 E C 0.875 177.451 176.600 -0.040 0.000 0.979 270 E CA 0.690 57.070 56.400 -0.033 0.000 0.802 270 E CB -0.345 29.339 29.700 -0.027 0.000 0.763 270 E HN 0.746 nan 8.360 nan 0.000 0.449 271 S N 0.958 116.628 115.700 -0.049 0.000 2.584 271 S HA 0.371 4.899 4.470 0.096 0.000 0.270 271 S C 0.303 174.861 174.600 -0.070 0.000 1.346 271 S CA -0.294 57.873 58.200 -0.055 0.000 1.018 271 S CB 1.190 64.356 63.200 -0.058 0.000 0.899 271 S HN 0.256 nan 8.310 nan 0.000 0.542 272 A N 1.874 124.648 122.820 -0.076 0.000 2.287 272 A HA 0.684 5.062 4.320 0.096 0.000 0.273 272 A C 0.987 178.493 177.584 -0.129 0.000 1.091 272 A CA -0.276 51.704 52.037 -0.096 0.000 0.817 272 A CB -0.569 18.368 19.000 -0.105 0.000 1.069 272 A HN 1.353 nan 8.150 nan 0.000 0.492 273 G N -0.921 107.794 108.800 -0.141 0.000 2.683 273 G HA2 0.346 4.364 3.960 0.096 0.000 0.260 273 G HA3 0.346 4.364 3.960 0.096 0.000 0.260 273 G C 0.933 175.718 174.900 -0.192 0.000 1.238 273 G CA 0.131 45.160 45.100 -0.120 0.000 0.934 273 G HN 1.133 nan 8.290 nan 0.000 0.534 274 I N -2.048 118.384 120.570 -0.229 0.000 2.546 274 I HA -0.070 4.158 4.170 0.096 0.000 0.255 274 I C 2.255 178.302 176.117 -0.117 0.000 1.163 274 I CA 1.438 62.598 61.300 -0.235 0.000 1.457 274 I CB -0.526 37.256 38.000 -0.364 0.000 1.092 274 I HN 0.646 nan 8.210 nan 0.000 0.434 275 H N 1.411 120.417 119.070 -0.106 0.000 2.423 275 H HA -0.094 4.521 4.556 0.098 0.000 0.297 275 H C 1.670 177.049 175.328 0.084 0.000 1.075 275 H CA 1.813 57.907 56.048 0.076 0.000 1.342 275 H CB -0.395 29.513 29.762 0.243 0.000 1.395 275 H HN 0.568 nan 8.280 nan 0.000 0.530 276 E N 1.108 120.966 120.200 -0.570 0.000 2.122 276 E HA -0.084 4.324 4.350 0.096 0.000 0.190 276 E C 2.184 178.733 176.600 -0.086 0.000 0.977 276 E CA 1.399 57.608 56.400 -0.319 0.000 0.820 276 E CB 0.205 29.660 29.700 -0.409 0.000 0.770 276 E HN 0.636 nan 8.360 nan 0.000 0.462 277 T N -2.003 112.482 114.554 -0.114 0.000 2.915 277 T HA -0.098 4.310 4.350 0.096 0.000 0.269 277 T C 1.919 176.595 174.700 -0.040 0.000 1.071 277 T CA 1.500 63.559 62.100 -0.068 0.000 1.132 277 T CB -0.475 68.346 68.868 -0.078 0.000 0.878 277 T HN -0.017 nan 8.240 nan 0.000 0.479 278 T N 0.827 115.372 114.554 -0.015 0.000 2.701 278 T HA -0.014 4.393 4.350 0.096 0.000 0.263 278 T C 1.438 176.155 174.700 0.028 0.000 1.040 278 T CA 1.266 63.372 62.100 0.010 0.000 1.147 278 T CB -0.599 68.302 68.868 0.055 0.000 0.865 278 T HN 0.503 nan 8.240 nan 0.000 0.426 279 Y N 2.521 122.810 120.300 -0.019 0.000 2.053 279 Y HA -0.251 4.362 4.550 0.104 0.000 0.277 279 Y C 2.072 177.945 175.900 -0.044 0.000 1.159 279 Y CA 1.811 59.916 58.100 0.009 0.000 1.125 279 Y CB -0.830 37.660 38.460 0.050 0.000 0.969 279 Y HN 0.259 nan 8.280 nan 0.000 0.492 280 N N -0.927 117.745 118.700 -0.046 0.000 2.223 280 N HA -0.199 4.598 4.740 0.096 0.000 0.185 280 N C 2.050 177.444 175.510 -0.194 0.000 1.016 280 N CA 1.166 54.130 53.050 -0.144 0.000 0.863 280 N CB -0.335 38.133 38.487 -0.030 0.000 0.983 280 N HN 0.311 nan 8.380 nan 0.000 0.429 281 S N 0.566 116.168 115.700 -0.162 0.000 2.368 281 S HA -0.000 4.527 4.470 0.096 0.000 0.224 281 S C 1.804 176.264 174.600 -0.233 0.000 1.029 281 S CA 0.711 58.806 58.200 -0.176 0.000 0.988 281 S CB -0.200 62.920 63.200 -0.134 0.000 0.838 281 S HN 0.222 nan 8.310 nan 0.000 0.462 282 I N 1.301 121.699 120.570 -0.287 0.000 2.286 282 I HA -0.171 4.057 4.170 0.096 0.000 0.248 282 I C 2.234 178.149 176.117 -0.338 0.000 1.115 282 I CA 1.015 62.092 61.300 -0.373 0.000 1.392 282 I CB -0.248 37.384 38.000 -0.612 0.000 1.065 282 I HN 0.351 nan 8.210 nan 0.000 0.418 283 M N -0.067 119.312 119.600 -0.369 0.000 2.419 283 M HA -0.088 4.450 4.480 0.096 0.000 0.264 283 M C 1.922 178.117 176.300 -0.175 0.000 1.082 283 M CA 1.330 56.455 55.300 -0.290 0.000 1.119 283 M CB -0.863 31.512 32.600 -0.375 0.000 1.398 283 M HN 0.137 nan 8.290 nan 0.000 0.453 284 K N -0.476 119.816 120.400 -0.179 0.000 2.486 284 K HA 0.044 4.422 4.320 0.096 0.000 0.194 284 K C 0.290 176.829 176.600 -0.100 0.000 1.033 284 K CA 0.095 56.304 56.287 -0.130 0.000 1.004 284 K CB 0.158 32.551 32.500 -0.179 0.000 0.798 284 K HN 0.308 nan 8.250 nan 0.000 0.495 285 C N 0.971 120.193 119.300 -0.131 0.000 2.382 285 C HA 0.156 4.674 4.460 0.096 0.000 0.363 285 C C 0.600 175.562 174.990 -0.047 0.000 1.213 285 C CA -1.248 57.730 59.018 -0.066 0.000 2.363 285 C CB 0.731 28.390 27.740 -0.135 0.000 2.397 285 C HN 0.423 nan 8.230 nan 0.000 0.573 286 D N 0.431 120.801 120.400 -0.051 0.000 2.583 286 D HA -0.063 4.635 4.640 0.096 0.000 0.232 286 D C 1.015 177.266 176.300 -0.081 0.000 1.128 286 D CA 0.332 54.281 54.000 -0.085 0.000 0.859 286 D CB 0.377 41.082 40.800 -0.158 0.000 1.169 286 D HN 0.514 nan 8.370 nan 0.000 0.481 287 I N 2.464 123.003 120.570 -0.051 0.000 2.423 287 I HA -0.258 3.969 4.170 0.096 0.000 0.254 287 I C 0.915 177.023 176.117 -0.015 0.000 1.151 287 I CA 1.514 62.799 61.300 -0.025 0.000 1.421 287 I CB 0.043 38.038 38.000 -0.008 0.000 1.079 287 I HN 0.504 nan 8.210 nan 0.000 0.431 288 D N 0.244 120.623 120.400 -0.036 0.000 2.363 288 D HA -0.026 4.672 4.640 0.096 0.000 0.220 288 D C 1.721 178.019 176.300 -0.004 0.000 0.994 288 D CA 0.967 54.958 54.000 -0.015 0.000 0.890 288 D CB 0.061 40.848 40.800 -0.022 0.000 0.906 288 D HN 0.636 nan 8.370 nan 0.000 0.530 289 I N -3.170 117.371 120.570 -0.049 0.000 4.082 289 I HA 0.219 4.447 4.170 0.096 0.000 0.337 289 I C 1.508 177.643 176.117 0.031 0.000 1.352 289 I CA -0.339 60.960 61.300 -0.001 0.000 1.097 289 I CB 0.370 38.245 38.000 -0.209 0.000 1.048 289 I HN -0.229 nan 8.210 nan 0.000 0.393 290 R N 2.338 122.844 120.500 0.010 0.000 2.096 290 R HA -0.150 4.247 4.340 0.096 0.000 0.235 290 R C 2.044 178.430 176.300 0.143 0.000 1.127 290 R CA 1.565 57.660 56.100 -0.008 0.000 0.968 290 R CB -0.706 29.612 30.300 0.031 0.000 0.861 290 R HN 0.507 nan 8.270 nan 0.000 0.440 291 K N 1.569 122.086 120.400 0.194 0.000 2.049 291 K HA -0.242 4.135 4.320 0.096 0.000 0.219 291 K C 1.380 178.088 176.600 0.180 0.000 1.056 291 K CA 2.378 58.787 56.287 0.203 0.000 0.946 291 K CB -0.230 32.348 32.500 0.129 0.000 0.723 291 K HN 0.143 nan 8.250 nan 0.000 0.453 292 D N 0.457 120.940 120.400 0.139 0.000 2.144 292 D HA -0.139 4.558 4.640 0.096 0.000 0.199 292 D C 2.126 178.488 176.300 0.102 0.000 0.984 292 D CA 0.878 54.952 54.000 0.124 0.000 0.834 292 D CB -0.067 40.823 40.800 0.151 0.000 0.955 292 D HN 0.178 nan 8.370 nan 0.000 0.465 293 L N 0.265 121.525 121.223 0.061 0.000 2.027 293 L HA -0.153 4.245 4.340 0.096 0.000 0.206 293 L C 2.321 179.194 176.870 0.005 0.000 1.074 293 L CA 1.309 56.140 54.840 -0.015 0.000 0.745 293 L CB -1.321 40.653 42.059 -0.142 0.000 0.898 293 L HN 0.034 nan 8.230 nan 0.000 0.433 294 Y N -0.185 120.144 120.300 0.049 0.000 2.151 294 Y HA -0.213 4.402 4.550 0.109 0.000 0.284 294 Y C 2.347 178.279 175.900 0.054 0.000 1.166 294 Y CA 1.317 59.450 58.100 0.055 0.000 1.163 294 Y CB -0.720 37.774 38.460 0.057 0.000 0.974 294 Y HN 0.183 nan 8.280 nan 0.000 0.511 295 A N -0.998 121.949 122.820 0.211 0.000 2.307 295 A HA 0.118 4.496 4.320 0.096 0.000 0.218 295 A C 0.571 178.214 177.584 0.098 0.000 1.228 295 A CA 0.149 52.268 52.037 0.135 0.000 0.857 295 A CB -0.283 18.783 19.000 0.110 0.000 0.897 295 A HN 0.377 nan 8.150 nan 0.000 0.495 296 N N 0.551 119.306 118.700 0.091 0.000 2.664 296 N HA 0.063 4.860 4.740 0.096 0.000 0.287 296 N C -1.223 174.321 175.510 0.056 0.000 1.869 296 N CA -0.121 52.969 53.050 0.066 0.000 0.832 296 N CB 0.279 38.801 38.487 0.058 0.000 1.293 296 N HN 0.462 nan 8.380 nan 0.000 0.498 297 N N 0.827 119.567 118.700 0.067 0.000 2.439 297 N HA 0.192 4.989 4.740 0.096 0.000 0.243 297 N C -0.778 174.763 175.510 0.051 0.000 1.088 297 N CA -0.262 52.822 53.050 0.057 0.000 0.940 297 N CB 0.810 39.346 38.487 0.082 0.000 1.180 297 N HN -0.096 nan 8.380 nan 0.000 0.505 298 V N 4.806 124.742 119.914 0.036 0.000 2.427 298 V HA 0.321 4.499 4.120 0.096 0.000 0.286 298 V C 0.317 176.428 176.094 0.029 0.000 1.034 298 V CA -0.417 61.903 62.300 0.033 0.000 0.893 298 V CB 1.395 33.233 31.823 0.025 0.000 0.982 298 V HN 0.679 nan 8.190 nan 0.000 0.452 299 M N 4.597 124.217 119.600 0.034 0.000 2.336 299 M HA 0.618 5.155 4.480 0.096 0.000 0.342 299 M C -0.158 176.155 176.300 0.022 0.000 1.128 299 M CA -0.118 55.200 55.300 0.030 0.000 1.016 299 M CB 2.002 34.629 32.600 0.044 0.000 1.665 299 M HN 0.808 nan 8.290 nan 0.000 0.445 300 S N 1.230 116.938 115.700 0.014 0.000 2.607 300 S HA 0.984 5.511 4.470 0.096 0.000 0.273 300 S C -0.428 174.171 174.600 -0.003 0.000 1.148 300 S CA -0.236 57.967 58.200 0.006 0.000 0.833 300 S CB 2.099 65.306 63.200 0.012 0.000 1.130 300 S HN 1.323 nan 8.310 nan 0.000 0.470 301 G N -0.145 108.643 108.800 -0.020 0.000 2.675 301 G HA2 0.351 4.369 3.960 0.096 0.000 0.686 301 G HA3 0.351 4.369 3.960 0.096 0.000 0.686 301 G C 0.721 175.581 174.900 -0.067 0.000 1.215 301 G CA -0.095 44.986 45.100 -0.032 0.000 0.777 301 G HN 1.799 nan 8.290 nan 0.000 0.638 302 G N -0.530 108.214 108.800 -0.093 0.000 2.503 302 G HA2 -0.057 3.960 3.960 0.096 0.000 0.221 302 G HA3 -0.057 3.960 3.960 0.096 0.000 0.221 302 G C 1.702 176.526 174.900 -0.126 0.000 1.131 302 G CA 2.311 47.331 45.100 -0.134 0.000 0.756 302 G HN 1.401 nan 8.290 nan 0.000 0.572 303 T N 0.597 115.123 114.554 -0.047 0.000 3.160 303 T HA 0.017 4.424 4.350 0.096 0.000 0.257 303 T C 2.406 177.187 174.700 0.135 0.000 1.147 303 T CA 1.452 63.582 62.100 0.050 0.000 1.064 303 T CB -0.159 68.763 68.868 0.090 0.000 0.949 303 T HN 0.560 nan 8.240 nan 0.000 0.526 304 T N -0.811 113.771 114.554 0.047 0.000 3.107 304 T HA 0.180 4.588 4.350 0.096 0.000 0.249 304 T C 1.752 176.489 174.700 0.062 0.000 1.096 304 T CA -0.118 62.036 62.100 0.089 0.000 1.012 304 T CB -0.250 68.645 68.868 0.046 0.000 0.977 304 T HN 0.048 nan 8.240 nan 0.000 0.527 305 M N 0.847 120.403 119.600 -0.073 0.000 2.476 305 M HA 0.194 4.731 4.480 0.096 0.000 0.262 305 M C -0.221 176.033 176.300 -0.076 0.000 1.079 305 M CA -0.151 55.075 55.300 -0.123 0.000 1.104 305 M CB -1.242 31.221 32.600 -0.228 0.000 1.409 305 M HN 0.336 nan 8.290 nan 0.000 0.467 306 Y N 1.532 121.870 120.300 0.063 0.000 2.805 306 Y HA 0.014 4.620 4.550 0.094 0.000 0.331 306 Y C -1.698 174.274 175.900 0.120 0.000 1.241 306 Y CA -1.796 56.368 58.100 0.107 0.000 1.546 306 Y CB -0.976 37.563 38.460 0.131 0.000 1.248 306 Y HN 0.118 nan 8.280 nan 0.000 0.559 307 P HA 0.068 nan 4.420 nan 0.000 0.266 307 P C 0.879 178.316 177.300 0.230 0.000 1.195 307 P CA 1.359 64.570 63.100 0.185 0.000 0.768 307 P CB 0.746 32.526 31.700 0.133 0.000 0.838 308 G N 2.561 111.458 108.800 0.162 0.000 2.217 308 G HA2 -0.337 3.680 3.960 0.096 0.000 0.246 308 G HA3 -0.337 3.680 3.960 0.096 0.000 0.246 308 G C 0.908 175.896 174.900 0.146 0.000 0.990 308 G CA 0.233 45.421 45.100 0.146 0.000 0.627 308 G HN 0.566 nan 8.290 nan 0.000 0.522 309 I N 1.006 121.699 120.570 0.206 0.000 2.394 309 I HA 0.166 4.394 4.170 0.096 0.000 0.251 309 I C 2.785 179.042 176.117 0.234 0.000 1.136 309 I CA 2.081 63.544 61.300 0.272 0.000 1.425 309 I CB -0.147 38.042 38.000 0.315 0.000 1.079 309 I HN 0.369 nan 8.210 nan 0.000 0.425 310 A N 0.207 123.122 122.820 0.158 0.000 1.872 310 A HA -0.194 4.184 4.320 0.096 0.000 0.214 310 A C 1.940 179.585 177.584 0.101 0.000 1.187 310 A CA 1.798 53.910 52.037 0.125 0.000 0.614 310 A CB -0.640 18.417 19.000 0.094 0.000 0.826 310 A HN 0.404 nan 8.150 nan 0.000 0.442 311 D N -0.653 119.791 120.400 0.074 0.000 2.144 311 D HA -0.127 4.570 4.640 0.096 0.000 0.199 311 D C 2.111 178.421 176.300 0.016 0.000 0.984 311 D CA 0.843 54.868 54.000 0.041 0.000 0.834 311 D CB -0.245 40.570 40.800 0.025 0.000 0.955 311 D HN 0.135 nan 8.370 nan 0.000 0.465 312 R N 0.257 120.755 120.500 -0.002 0.000 2.073 312 R HA 0.002 4.399 4.340 0.096 0.000 0.229 312 R C 2.067 178.342 176.300 -0.042 0.000 1.120 312 R CA 0.570 56.589 56.100 -0.135 0.000 0.967 312 R CB -0.656 29.421 30.300 -0.372 0.000 0.862 312 R HN 0.201 nan 8.270 nan 0.000 0.436 313 M N 0.829 120.535 119.600 0.177 0.000 2.159 313 M HA -0.161 4.377 4.480 0.096 0.000 0.263 313 M C 2.068 178.467 176.300 0.164 0.000 1.063 313 M CA 1.784 57.254 55.300 0.285 0.000 1.110 313 M CB -0.368 32.400 32.600 0.280 0.000 1.374 313 M HN 0.039 nan 8.290 nan 0.000 0.411 314 Q N 0.288 120.153 119.800 0.109 0.000 2.124 314 Q HA -0.219 4.179 4.340 0.096 0.000 0.202 314 Q C 2.046 178.078 176.000 0.053 0.000 0.977 314 Q CA 2.319 58.171 55.803 0.081 0.000 0.850 314 Q CB -0.338 28.436 28.738 0.060 0.000 0.901 314 Q HN 0.646 nan 8.270 nan 0.000 0.429 315 K N -0.427 119.984 120.400 0.019 0.000 2.001 315 K HA -0.160 4.218 4.320 0.096 0.000 0.208 315 K C 1.834 178.430 176.600 -0.005 0.000 1.048 315 K CA 1.424 57.703 56.287 -0.013 0.000 0.932 315 K CB -0.044 32.422 32.500 -0.058 0.000 0.715 315 K HN 0.160 nan 8.250 nan 0.000 0.437 316 E N 0.825 121.024 120.200 -0.001 0.000 2.110 316 E HA -0.193 4.214 4.350 0.096 0.000 0.193 316 E C 2.067 178.729 176.600 0.102 0.000 0.988 316 E CA 1.371 57.786 56.400 0.025 0.000 0.804 316 E CB -0.223 29.478 29.700 0.002 0.000 0.745 316 E HN 0.557 nan 8.360 nan 0.000 0.458 317 I N -0.097 120.555 120.570 0.137 0.000 2.852 317 I HA -0.105 4.122 4.170 0.096 0.000 0.264 317 I C 2.251 178.423 176.117 0.092 0.000 1.179 317 I CA 1.545 62.943 61.300 0.163 0.000 1.480 317 I CB -0.388 37.770 38.000 0.263 0.000 1.111 317 I HN -0.037 nan 8.210 nan 0.000 0.441 318 T N -0.826 113.757 114.554 0.048 0.000 2.833 318 T HA -0.002 4.405 4.350 0.096 0.000 0.269 318 T C 1.964 176.649 174.700 -0.025 0.000 1.054 318 T CA 1.057 63.155 62.100 -0.004 0.000 1.135 318 T CB -0.856 68.009 68.868 -0.005 0.000 0.869 318 T HN 0.425 nan 8.240 nan 0.000 0.466 319 A N 1.245 124.052 122.820 -0.021 0.000 1.929 319 A HA 0.301 4.679 4.320 0.096 0.000 0.216 319 A C 2.382 179.919 177.584 -0.077 0.000 1.176 319 A CA 0.991 53.004 52.037 -0.040 0.000 0.628 319 A CB -0.691 18.289 19.000 -0.034 0.000 0.816 319 A HN 0.535 nan 8.150 nan 0.000 0.444 320 L N -0.920 120.235 121.223 -0.113 0.000 2.179 320 L HA 0.120 4.517 4.340 0.096 0.000 0.208 320 L C 1.614 178.330 176.870 -0.255 0.000 1.096 320 L CA 0.361 55.008 54.840 -0.321 0.000 0.779 320 L CB -0.338 41.400 42.059 -0.535 0.000 0.922 320 L HN 0.402 nan 8.230 nan 0.000 0.443 321 A N -0.415 122.390 122.820 -0.025 0.000 2.252 321 A HA 0.532 4.909 4.320 0.096 0.000 0.305 321 A C -2.238 175.321 177.584 -0.041 0.000 1.097 321 A CA -1.338 50.742 52.037 0.072 0.000 0.849 321 A CB -0.305 18.567 19.000 -0.212 0.000 1.142 321 A HN -0.084 nan 8.150 nan 0.000 0.499 322 P HA 0.023 nan 4.420 nan 0.000 0.266 322 P C 0.935 178.187 177.300 -0.079 0.000 1.193 322 P CA 0.632 63.704 63.100 -0.048 0.000 0.770 322 P CB 0.556 32.232 31.700 -0.039 0.000 0.836 323 S N 0.282 115.954 115.700 -0.047 0.000 2.419 323 S HA -0.154 4.374 4.470 0.096 0.000 0.233 323 S C 1.446 176.018 174.600 -0.047 0.000 1.016 323 S CA 1.711 59.886 58.200 -0.043 0.000 0.974 323 S CB -1.379 61.806 63.200 -0.026 0.000 0.786 323 S HN 0.630 nan 8.310 nan 0.000 0.492 324 T N -2.146 112.379 114.554 -0.048 0.000 3.040 324 T HA 0.380 4.787 4.350 0.096 0.000 0.250 324 T C 0.414 175.082 174.700 -0.054 0.000 1.058 324 T CA -0.429 61.648 62.100 -0.039 0.000 0.988 324 T CB -0.441 68.414 68.868 -0.022 0.000 0.993 324 T HN 0.259 nan 8.240 nan 0.000 0.519 325 M N 3.227 122.766 119.600 -0.101 0.000 2.303 325 M HA 0.220 4.758 4.480 0.096 0.000 0.350 325 M C 0.186 176.422 176.300 -0.106 0.000 1.518 325 M CA -0.248 54.963 55.300 -0.148 0.000 1.070 325 M CB 0.185 32.560 32.600 -0.375 0.000 1.910 325 M HN 0.120 nan 8.290 nan 0.000 0.458 326 K N 5.339 125.717 120.400 -0.037 0.000 2.383 326 K HA 0.357 4.735 4.320 0.096 0.000 0.286 326 K C -1.464 175.157 176.600 0.035 0.000 1.051 326 K CA -0.046 56.243 56.287 0.003 0.000 0.974 326 K CB 0.199 32.715 32.500 0.028 0.000 0.968 326 K HN 0.736 nan 8.250 nan 0.000 0.475 327 I N 4.131 124.724 120.570 0.038 0.000 2.465 327 I HA 0.311 4.538 4.170 0.096 0.000 0.291 327 I C -0.785 175.383 176.117 0.085 0.000 1.014 327 I CA -0.552 60.800 61.300 0.087 0.000 1.093 327 I CB 2.002 40.040 38.000 0.064 0.000 1.267 327 I HN 0.495 nan 8.210 nan 0.000 0.431 328 K N 6.655 127.119 120.400 0.105 0.000 2.565 328 K HA 0.560 4.938 4.320 0.096 0.000 0.249 328 K C -1.676 174.977 176.600 0.088 0.000 0.958 328 K CA -0.495 55.841 56.287 0.083 0.000 0.806 328 K CB 1.192 33.734 32.500 0.070 0.000 1.194 328 K HN 0.394 nan 8.250 nan 0.000 0.434 329 I N 5.968 126.586 120.570 0.081 0.000 2.315 329 I HA 0.320 4.548 4.170 0.096 0.000 0.291 329 I C -0.153 176.004 176.117 0.066 0.000 1.006 329 I CA -0.752 60.596 61.300 0.081 0.000 1.265 329 I CB 0.854 38.908 38.000 0.091 0.000 1.387 329 I HN 0.588 nan 8.210 nan 0.000 0.475 330 I N 5.696 126.302 120.570 0.061 0.000 2.328 330 I HA 0.490 4.717 4.170 0.096 0.000 0.287 330 I C 0.311 176.458 176.117 0.050 0.000 1.012 330 I CA -0.113 61.218 61.300 0.051 0.000 1.195 330 I CB 1.562 39.591 38.000 0.047 0.000 1.350 330 I HN 0.687 nan 8.210 nan 0.000 0.464 331 A N 7.968 130.817 122.820 0.049 0.000 2.893 331 A HA 0.682 5.060 4.320 0.096 0.000 0.333 331 A C -2.570 175.036 177.584 0.038 0.000 1.152 331 A CA -1.391 50.674 52.037 0.045 0.000 0.782 331 A CB -0.211 18.823 19.000 0.057 0.000 1.108 331 A HN 0.370 nan 8.150 nan 0.000 0.469 332 P HA 0.178 nan 4.420 nan 0.000 0.266 332 P C -2.044 175.271 177.300 0.025 0.000 1.195 332 P CA -0.961 62.159 63.100 0.033 0.000 0.768 332 P CB 0.448 32.172 31.700 0.039 0.000 0.838 333 P HA -0.168 nan 4.420 nan 0.000 0.219 333 P C 0.972 178.277 177.300 0.008 0.000 1.146 333 P CA 1.324 64.433 63.100 0.016 0.000 0.808 333 P CB -0.116 31.597 31.700 0.022 0.000 0.779 334 E N 0.686 120.903 120.200 0.028 0.000 2.437 334 E HA -0.063 4.344 4.350 0.096 0.000 0.189 334 E C 1.450 178.059 176.600 0.015 0.000 1.054 334 E CA -0.028 56.399 56.400 0.044 0.000 0.874 334 E CB -0.523 29.236 29.700 0.098 0.000 1.011 334 E HN 0.365 nan 8.360 nan 0.000 0.474 335 R N 1.355 121.846 120.500 -0.015 0.000 2.189 335 R HA -0.052 4.346 4.340 0.096 0.000 0.223 335 R C 1.957 178.212 176.300 -0.075 0.000 1.092 335 R CA 1.034 57.124 56.100 -0.017 0.000 0.989 335 R CB -0.471 29.826 30.300 -0.006 0.000 0.876 335 R HN 0.005 nan 8.270 nan 0.000 0.457 336 K N 0.354 120.635 120.400 -0.200 0.000 2.160 336 K HA -0.174 4.203 4.320 0.096 0.000 0.206 336 K C 0.258 176.615 176.600 -0.406 0.000 1.047 336 K CA 1.555 57.602 56.287 -0.400 0.000 0.930 336 K CB 0.022 32.110 32.500 -0.688 0.000 0.720 336 K HN 0.319 nan 8.250 nan 0.000 0.450 337 Y N -0.735 119.592 120.300 0.045 0.000 2.660 337 Y HA 0.281 4.888 4.550 0.094 0.000 0.254 337 Y C 1.512 177.501 175.900 0.148 0.000 1.176 337 Y CA -0.574 57.584 58.100 0.096 0.000 1.195 337 Y CB 0.374 38.881 38.460 0.078 0.000 1.190 337 Y HN -0.052 nan 8.280 nan 0.000 0.535 338 S N -0.287 115.527 115.700 0.191 0.000 2.402 338 S HA -0.162 4.365 4.470 0.096 0.000 0.233 338 S C 2.176 176.850 174.600 0.123 0.000 1.030 338 S CA 1.591 59.874 58.200 0.139 0.000 1.003 338 S CB -0.281 62.962 63.200 0.071 0.000 0.813 338 S HN 0.302 nan 8.310 nan 0.000 0.477 339 V N -0.196 119.796 119.914 0.130 0.000 2.270 339 V HA -0.173 4.004 4.120 0.096 0.000 0.245 339 V C 1.826 177.979 176.094 0.097 0.000 1.043 339 V CA 1.788 64.139 62.300 0.084 0.000 1.014 339 V CB -0.667 31.208 31.823 0.088 0.000 0.645 339 V HN 0.705 nan 8.190 nan 0.000 0.447 340 W N 0.491 121.822 121.300 0.052 0.000 2.358 340 W HA -0.185 4.533 4.660 0.097 0.000 0.303 340 W C 2.235 178.764 176.519 0.018 0.000 1.208 340 W CA 1.886 59.246 57.345 0.026 0.000 1.274 340 W CB -0.194 29.271 29.460 0.008 0.000 1.138 340 W HN 0.176 nan 8.180 nan 0.000 0.515 341 I N 0.419 121.159 120.570 0.283 0.000 2.226 341 I HA -0.233 3.994 4.170 0.096 0.000 0.245 341 I C 2.658 178.723 176.117 -0.087 0.000 1.100 341 I CA 1.576 62.958 61.300 0.136 0.000 1.374 341 I CB -1.277 36.863 38.000 0.234 0.000 1.057 341 I HN 0.176 nan 8.210 nan 0.000 0.413 342 G N 0.490 109.261 108.800 -0.048 0.000 2.442 342 G HA2 -0.210 3.807 3.960 0.096 0.000 0.219 342 G HA3 -0.210 3.807 3.960 0.096 0.000 0.219 342 G C 1.717 176.520 174.900 -0.163 0.000 1.141 342 G CA 0.867 45.935 45.100 -0.054 0.000 0.763 342 G HN 0.505 nan 8.290 nan 0.000 0.554 343 G N 0.290 108.920 108.800 -0.282 0.000 2.418 343 G HA2 -0.203 3.814 3.960 0.096 0.000 0.217 343 G HA3 -0.203 3.814 3.960 0.096 0.000 0.217 343 G C 2.084 176.683 174.900 -0.502 0.000 1.158 343 G CA 1.565 46.425 45.100 -0.400 0.000 0.771 343 G HN 0.500 nan 8.290 nan 0.000 0.545 344 S N 0.033 115.329 115.700 -0.672 0.000 2.382 344 S HA -0.046 4.482 4.470 0.096 0.000 0.228 344 S C 2.406 176.831 174.600 -0.291 0.000 1.027 344 S CA 1.037 58.895 58.200 -0.571 0.000 0.991 344 S CB -0.261 62.515 63.200 -0.706 0.000 0.823 344 S HN 0.377 nan 8.310 nan 0.000 0.469 345 I N 0.950 121.375 120.570 -0.241 0.000 2.142 345 I HA -0.158 4.069 4.170 0.096 0.000 0.240 345 I C 2.367 178.330 176.117 -0.258 0.000 1.078 345 I CA 1.104 62.297 61.300 -0.178 0.000 1.343 345 I CB -0.423 37.502 38.000 -0.125 0.000 1.046 345 I HN 0.333 nan 8.210 nan 0.000 0.405 346 L N 1.382 122.383 121.223 -0.369 0.000 2.012 346 L HA -0.159 4.239 4.340 0.096 0.000 0.210 346 L C 2.440 178.804 176.870 -0.843 0.000 1.073 346 L CA 2.265 56.729 54.840 -0.627 0.000 0.748 346 L CB -0.820 40.812 42.059 -0.712 0.000 0.891 346 L HN 0.197 nan 8.230 nan 0.000 0.431 347 A N -1.863 120.552 122.820 -0.675 0.000 2.172 347 A HA -0.077 4.300 4.320 0.096 0.000 0.216 347 A C 2.228 179.824 177.584 0.020 0.000 1.154 347 A CA 1.528 53.361 52.037 -0.340 0.000 0.701 347 A CB -0.604 18.381 19.000 -0.024 0.000 0.789 347 A HN 0.552 nan 8.150 nan 0.000 0.465 348 S N -0.619 115.038 115.700 -0.071 0.000 2.524 348 S HA 0.257 4.784 4.470 0.096 0.000 0.216 348 S C 0.542 175.154 174.600 0.019 0.000 0.987 348 S CA -0.289 57.918 58.200 0.013 0.000 0.909 348 S CB -0.175 63.014 63.200 -0.019 0.000 0.781 348 S HN 0.480 nan 8.310 nan 0.000 0.521 349 L N 2.497 123.705 121.223 -0.026 0.000 2.416 349 L HA 0.127 4.525 4.340 0.096 0.000 0.272 349 L C 1.698 178.605 176.870 0.061 0.000 1.161 349 L CA -0.415 54.420 54.840 -0.009 0.000 0.845 349 L CB 0.830 42.853 42.059 -0.061 0.000 1.119 349 L HN 0.264 nan 8.230 nan 0.000 0.464 350 S N -0.446 115.278 115.700 0.039 0.000 2.402 350 S HA -0.165 4.363 4.470 0.096 0.000 0.229 350 S C 1.703 176.325 174.600 0.037 0.000 1.021 350 S CA 1.132 59.362 58.200 0.049 0.000 0.974 350 S CB -0.568 62.650 63.200 0.029 0.000 0.800 350 S HN 0.858 nan 8.310 nan 0.000 0.484 351 T N -1.795 112.769 114.554 0.017 0.000 3.051 351 T HA 0.071 4.478 4.350 0.096 0.000 0.269 351 T C 1.237 175.934 174.700 -0.005 0.000 1.127 351 T CA 0.516 62.614 62.100 -0.003 0.000 1.107 351 T CB -0.672 68.184 68.868 -0.020 0.000 0.898 351 T HN 0.372 nan 8.240 nan 0.000 0.517 352 F N 1.777 121.624 119.950 -0.170 0.000 2.615 352 F HA 0.219 4.801 4.527 0.092 0.000 0.297 352 F C 2.247 177.887 175.800 -0.266 0.000 1.124 352 F CA 0.127 57.950 58.000 -0.293 0.000 1.451 352 F CB -0.152 38.601 39.000 -0.411 0.000 1.103 352 F HN -0.013 nan 8.300 nan 0.000 0.569 353 Q N 0.740 120.483 119.800 -0.095 0.000 2.167 353 Q HA -0.224 4.173 4.340 0.096 0.000 0.202 353 Q C 2.071 178.064 176.000 -0.012 0.000 0.970 353 Q CA 1.683 57.515 55.803 0.048 0.000 0.855 353 Q CB -0.864 27.974 28.738 0.166 0.000 0.911 353 Q HN 0.695 nan 8.270 nan 0.000 0.438 354 Q N -0.885 118.854 119.800 -0.103 0.000 2.437 354 Q HA -0.023 4.374 4.340 0.096 0.000 0.210 354 Q C 1.503 177.405 176.000 -0.163 0.000 0.972 354 Q CA 0.860 56.612 55.803 -0.085 0.000 0.903 354 Q CB -0.151 28.547 28.738 -0.067 0.000 0.967 354 Q HN 0.340 nan 8.270 nan 0.000 0.486 355 M N -0.898 118.436 119.600 -0.443 0.000 2.414 355 M HA 0.176 4.713 4.480 0.096 0.000 0.251 355 M C -0.424 175.624 176.300 -0.420 0.000 1.116 355 M CA -0.183 54.805 55.300 -0.520 0.000 1.056 355 M CB 0.370 32.449 32.600 -0.869 0.000 1.388 355 M HN 0.130 nan 8.290 nan 0.000 0.487 356 W N 1.750 122.804 121.300 -0.410 0.000 2.209 356 W HA 0.133 4.854 4.660 0.101 0.000 0.344 356 W C 0.026 176.576 176.519 0.052 0.000 1.285 356 W CA -0.336 56.953 57.345 -0.094 0.000 1.267 356 W CB 0.176 29.605 29.460 -0.053 0.000 1.167 356 W HN -0.020 nan 8.180 nan 0.000 0.574 357 I N 3.353 124.190 120.570 0.445 0.000 2.352 357 I HA 0.095 4.322 4.170 0.096 0.000 0.290 357 I C 0.945 177.306 176.117 0.407 0.000 1.036 357 I CA -0.475 61.039 61.300 0.357 0.000 1.336 357 I CB 0.198 38.424 38.000 0.376 0.000 1.407 357 I HN 0.388 nan 8.210 nan 0.000 0.497 358 T N 2.119 116.816 114.554 0.238 0.000 2.847 358 T HA 0.187 4.594 4.350 0.096 0.000 0.279 358 T C 0.966 175.657 174.700 -0.014 0.000 0.984 358 T CA -0.744 61.451 62.100 0.158 0.000 0.988 358 T CB 1.761 70.668 68.868 0.065 0.000 1.040 358 T HN 0.632 nan 8.240 nan 0.000 0.528 359 K N -0.177 120.193 120.400 -0.051 0.000 2.211 359 K HA -0.156 4.222 4.320 0.096 0.000 0.203 359 K C 2.293 178.749 176.600 -0.239 0.000 1.050 359 K CA 1.280 57.373 56.287 -0.323 0.000 0.945 359 K CB -0.130 32.345 32.500 -0.041 0.000 0.732 359 K HN 0.784 nan 8.250 nan 0.000 0.451 360 Q N 0.900 120.631 119.800 -0.114 0.000 2.049 360 Q HA -0.146 4.252 4.340 0.096 0.000 0.198 360 Q C 1.539 177.483 176.000 -0.093 0.000 0.971 360 Q CA 1.667 57.420 55.803 -0.082 0.000 0.833 360 Q CB 0.141 28.852 28.738 -0.044 0.000 0.896 360 Q HN 0.330 nan 8.270 nan 0.000 0.434 361 E N -0.697 119.460 120.200 -0.073 0.000 2.110 361 E HA -0.229 4.178 4.350 0.096 0.000 0.193 361 E C 1.688 178.233 176.600 -0.092 0.000 0.988 361 E CA 1.191 57.560 56.400 -0.052 0.000 0.804 361 E CB -0.211 29.494 29.700 0.008 0.000 0.745 361 E HN 0.468 nan 8.360 nan 0.000 0.458 362 Y N 1.767 121.869 120.300 -0.329 0.000 2.293 362 Y HA -0.174 4.432 4.550 0.094 0.000 0.291 362 Y C 1.536 177.270 175.900 -0.276 0.000 1.137 362 Y CA 1.418 59.275 58.100 -0.405 0.000 1.202 362 Y CB 0.186 37.993 38.460 -1.088 0.000 0.990 362 Y HN -0.077 nan 8.280 nan 0.000 0.537 363 D N -0.098 120.140 120.400 -0.269 0.000 2.347 363 D HA -0.078 4.619 4.640 0.096 0.000 0.215 363 D C 1.453 177.636 176.300 -0.195 0.000 0.976 363 D CA 0.916 54.777 54.000 -0.233 0.000 0.884 363 D CB 0.083 40.816 40.800 -0.111 0.000 0.915 363 D HN 0.609 nan 8.370 nan 0.000 0.526 364 E N -0.518 119.581 120.200 -0.169 0.000 2.389 364 E HA 0.176 4.583 4.350 0.096 0.000 0.199 364 E C 1.445 177.972 176.600 -0.121 0.000 0.978 364 E CA 0.067 56.396 56.400 -0.118 0.000 0.912 364 E CB 0.775 30.428 29.700 -0.078 0.000 0.907 364 E HN 0.109 nan 8.360 nan 0.000 0.494 365 A N 0.852 123.579 122.820 -0.156 0.000 2.011 365 A HA 0.558 4.936 4.320 0.096 0.000 0.204 365 A C 1.025 178.505 177.584 -0.173 0.000 1.520 365 A CA 0.927 52.891 52.037 -0.123 0.000 0.819 365 A CB 0.544 19.500 19.000 -0.073 0.000 1.087 365 A HN 0.257 nan 8.150 nan 0.000 0.526 366 G N -1.909 106.706 108.800 -0.308 0.000 2.343 366 G HA2 0.147 4.165 3.960 0.096 0.000 0.465 366 G HA3 0.147 4.165 3.960 0.096 0.000 0.465 366 G C -2.597 172.141 174.900 -0.271 0.000 1.282 366 G CA -0.185 44.688 45.100 -0.377 0.000 0.996 366 G HN -0.023 nan 8.290 nan 0.000 0.521 367 P HA -0.046 nan 4.420 nan 0.000 0.221 367 P C 2.077 179.410 177.300 0.054 0.000 1.145 367 P CA 2.180 65.387 63.100 0.178 0.000 0.795 367 P CB -0.092 31.711 31.700 0.172 0.000 0.775 368 S N -0.547 115.179 115.700 0.043 0.000 2.440 368 S HA -0.181 4.347 4.470 0.096 0.000 0.238 368 S C 1.857 176.496 174.600 0.065 0.000 1.010 368 S CA 0.771 59.041 58.200 0.117 0.000 0.972 368 S CB -1.618 61.681 63.200 0.166 0.000 0.774 368 S HN 0.143 nan 8.310 nan 0.000 0.501 369 I N 1.168 121.759 120.570 0.035 0.000 2.530 369 I HA -0.100 4.128 4.170 0.096 0.000 0.257 369 I C 2.221 178.342 176.117 0.007 0.000 1.179 369 I CA 0.648 61.974 61.300 0.044 0.000 1.440 369 I CB -0.093 37.945 38.000 0.063 0.000 1.087 369 I HN 0.248 nan 8.210 nan 0.000 0.440 370 V N 0.941 120.803 119.914 -0.088 0.000 2.626 370 V HA -0.275 3.902 4.120 0.096 0.000 0.252 370 V C 2.315 178.291 176.094 -0.197 0.000 1.067 370 V CA 1.952 64.152 62.300 -0.167 0.000 1.081 370 V CB -0.807 30.889 31.823 -0.211 0.000 0.686 370 V HN 0.520 nan 8.190 nan 0.000 0.468 371 H N 0.415 119.487 119.070 0.004 0.000 2.389 371 H HA -0.044 4.567 4.556 0.092 0.000 0.299 371 H C 2.462 177.786 175.328 -0.007 0.000 1.081 371 H CA 1.766 57.811 56.048 -0.004 0.000 1.345 371 H CB -0.031 29.738 29.762 0.011 0.000 1.393 371 H HN 0.410 nan 8.280 nan 0.000 0.520 372 R N 0.417 120.988 120.500 0.117 0.000 2.112 372 R HA 0.060 4.458 4.340 0.096 0.000 0.216 372 R C 2.133 178.462 176.300 0.049 0.000 1.080 372 R CA 0.422 56.569 56.100 0.079 0.000 0.996 372 R CB 0.268 30.613 30.300 0.074 0.000 0.902 372 R HN 0.012 nan 8.270 nan 0.000 0.449 373 K N -0.308 120.112 120.400 0.032 0.000 2.400 373 K HA 0.170 4.548 4.320 0.096 0.000 0.194 373 K C 0.321 176.949 176.600 0.046 0.000 1.033 373 K CA 0.277 56.593 56.287 0.048 0.000 1.021 373 K CB 0.397 32.937 32.500 0.068 0.000 0.808 373 K HN 0.127 nan 8.250 nan 0.000 0.505 374 C N 0.000 119.241 119.300 -0.098 0.000 2.653 374 C HA 0.000 4.518 4.460 0.096 0.000 0.325 374 C CA 0.000 58.860 59.018 -0.264 0.000 1.963 374 C CB 0.000 27.371 27.740 -0.615 0.000 2.134 374 C HN 0.000 nan 8.230 nan 0.000 0.568