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 1zfn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNDRDFMRYS RQILLDDIAL DGQQKLLDSQ VLIIGLGGLG TPAALYLAGA DATA SEQUENCE GVGTLVLADD DDVHLSNLQR QILFTTEDID RPKSQVSQQR LTQLNPDIQL DATA SEQUENCE TALQQRLTGE ALKDAVARAD VVLDCTDNMA TRQEINAACV ALNTPLITAS DATA SEQUENCE AVGFGGQLMV LTPPWEQGCY RCLWPDNQEP ERNCRTAGVV GPVVGVMGTL DATA SEQUENCE QALEAIKLLS GIETPAGELR LFDGKSSQWR SLALRRASGC PVCG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.342 55.300 0.069 0.000 0.988 1 M CB 0.000 32.656 32.600 0.094 0.000 1.302 2 N N 0.562 119.318 118.700 0.094 0.000 2.271 2 N HA -0.089 4.651 4.740 -0.000 0.000 0.242 2 N C -0.314 175.256 175.510 0.101 0.000 1.276 2 N CA 1.323 54.425 53.050 0.087 0.000 0.846 2 N CB 0.319 38.861 38.487 0.091 0.000 0.958 2 N HN 0.686 nan 8.380 nan 0.000 0.425 3 D N -1.551 118.906 120.400 0.095 0.000 2.318 3 D HA 0.110 4.750 4.640 -0.000 0.000 0.294 3 D C 1.611 177.995 176.300 0.141 0.000 1.091 3 D CA 0.125 54.187 54.000 0.103 0.000 0.883 3 D CB 0.089 40.910 40.800 0.035 0.000 1.545 3 D HN 0.373 nan 8.370 nan 0.000 0.513 4 R N 0.577 121.125 120.500 0.079 0.000 2.090 4 R HA -0.058 4.282 4.340 -0.000 0.000 0.228 4 R C 1.009 177.310 176.300 0.001 0.000 1.110 4 R CA 1.535 57.655 56.100 0.035 0.000 0.973 4 R CB 0.112 30.415 30.300 0.006 0.000 0.869 4 R HN -0.025 nan 8.270 nan 0.000 0.440 5 D N 0.104 120.528 120.400 0.040 0.000 2.097 5 D HA -0.198 4.442 4.640 -0.000 0.000 0.195 5 D C 1.471 177.805 176.300 0.056 0.000 0.989 5 D CA 1.187 55.202 54.000 0.025 0.000 0.827 5 D CB -0.367 40.560 40.800 0.211 0.000 0.966 5 D HN 0.200 nan 8.370 nan 0.000 0.456 6 F N 0.586 120.561 119.950 0.043 0.000 2.120 6 F HA -0.268 4.259 4.527 -0.000 0.000 0.300 6 F C 2.148 177.952 175.800 0.008 0.000 1.095 6 F CA 1.278 59.310 58.000 0.053 0.000 1.249 6 F CB -0.176 38.844 39.000 0.034 0.000 0.995 6 F HN -0.120 nan 8.300 nan 0.000 0.480 7 M N 0.864 120.422 119.600 -0.070 0.000 2.077 7 M HA -0.081 4.399 4.480 -0.000 0.000 0.261 7 M C 2.460 178.600 176.300 -0.267 0.000 1.070 7 M CA 2.011 57.212 55.300 -0.164 0.000 1.125 7 M CB -0.761 31.837 32.600 -0.003 0.000 1.339 7 M HN 0.242 nan 8.290 nan 0.000 0.409 8 R N -0.981 119.331 120.500 -0.313 0.000 2.096 8 R HA -0.215 4.125 4.340 -0.000 0.000 0.240 8 R C 1.254 177.276 176.300 -0.463 0.000 1.139 8 R CA 2.207 58.033 56.100 -0.456 0.000 0.952 8 R CB -0.725 29.157 30.300 -0.697 0.000 0.854 8 R HN 0.522 nan 8.270 nan 0.000 0.436 9 Y N 1.161 121.374 120.300 -0.146 0.000 2.461 9 Y HA 0.107 4.657 4.550 -0.000 0.000 0.277 9 Y C 2.345 178.103 175.900 -0.236 0.000 1.182 9 Y CA -0.041 57.971 58.100 -0.147 0.000 1.276 9 Y CB 0.365 38.765 38.460 -0.099 0.000 1.087 9 Y HN 0.274 nan 8.280 nan 0.000 0.519 10 S N 0.983 116.513 115.700 -0.284 0.000 2.368 10 S HA -0.298 4.171 4.470 -0.000 0.000 0.226 10 S C 2.059 176.544 174.600 -0.192 0.000 1.044 10 S CA 1.255 59.204 58.200 -0.418 0.000 1.062 10 S CB -0.261 62.657 63.200 -0.471 0.000 0.931 10 S HN 0.352 nan 8.310 nan 0.000 0.440 11 R N 1.265 121.700 120.500 -0.108 0.000 2.159 11 R HA 0.013 4.353 4.340 -0.000 0.000 0.237 11 R C 2.487 178.770 176.300 -0.029 0.000 1.131 11 R CA 1.603 57.671 56.100 -0.052 0.000 0.982 11 R CB -0.985 29.298 30.300 -0.029 0.000 0.868 11 R HN 0.736 nan 8.270 nan 0.000 0.453 12 Q N -0.143 119.648 119.800 -0.015 0.000 2.165 12 Q HA 0.019 4.359 4.340 -0.000 0.000 0.197 12 Q C 1.830 177.821 176.000 -0.014 0.000 0.952 12 Q CA 0.459 56.261 55.803 -0.001 0.000 0.848 12 Q CB 0.131 28.885 28.738 0.027 0.000 0.931 12 Q HN 0.057 nan 8.270 nan 0.000 0.470 13 I N 0.897 121.450 120.570 -0.027 0.000 2.264 13 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 13 I C 1.770 177.891 176.117 0.006 0.000 1.111 13 I CA 1.306 62.599 61.300 -0.012 0.000 1.382 13 I CB -0.382 37.596 38.000 -0.036 0.000 1.060 13 I HN 0.271 nan 8.210 nan 0.000 0.418 14 L N 0.149 121.364 121.223 -0.013 0.000 2.633 14 L HA -0.080 4.260 4.340 -0.000 0.000 0.235 14 L C 0.586 177.461 176.870 0.008 0.000 1.163 14 L CA 0.349 55.196 54.840 0.011 0.000 0.859 14 L CB -0.643 41.417 42.059 0.001 0.000 0.973 14 L HN 0.135 nan 8.230 nan 0.000 0.451 15 L N 0.245 121.468 121.223 0.000 0.000 2.290 15 L HA 0.094 4.434 4.340 -0.000 0.000 0.284 15 L C 1.262 178.132 176.870 -0.000 0.000 1.078 15 L CA -0.464 54.374 54.840 -0.003 0.000 0.815 15 L CB 1.120 43.172 42.059 -0.011 0.000 1.162 15 L HN 0.081 nan 8.230 nan 0.000 0.435 16 D N 1.346 121.746 120.400 -0.000 0.000 2.158 16 D HA -0.203 4.437 4.640 -0.000 0.000 0.197 16 D C 0.958 177.255 176.300 -0.005 0.000 0.995 16 D CA 1.578 55.578 54.000 0.000 0.000 0.846 16 D CB 0.277 41.076 40.800 -0.002 0.000 0.941 16 D HN 0.611 nan 8.370 nan 0.000 0.456 17 D N -0.058 120.336 120.400 -0.011 0.000 2.317 17 D HA 0.033 4.673 4.640 -0.000 0.000 0.211 17 D C 2.132 178.421 176.300 -0.018 0.000 0.966 17 D CA 0.325 54.316 54.000 -0.016 0.000 0.876 17 D CB 0.580 41.367 40.800 -0.021 0.000 0.927 17 D HN 0.337 nan 8.370 nan 0.000 0.519 18 I N 0.623 121.183 120.570 -0.016 0.000 3.132 18 I HA 0.120 4.290 4.170 -0.000 0.000 0.255 18 I C 1.143 177.253 176.117 -0.012 0.000 1.118 18 I CA 0.211 61.499 61.300 -0.020 0.000 1.463 18 I CB -0.116 37.869 38.000 -0.025 0.000 1.356 18 I HN -0.140 nan 8.210 nan 0.000 0.463 19 A N 0.925 123.745 122.820 0.000 0.000 6.458 19 A HA -0.317 4.003 4.320 -0.000 0.000 0.279 19 A C 0.829 178.426 177.584 0.022 0.000 2.024 19 A CA 1.029 53.077 52.037 0.018 0.000 0.770 19 A CB -1.144 17.867 19.000 0.017 0.000 1.107 19 A HN 0.400 nan 8.150 nan 0.000 0.396 20 L N 0.121 121.372 121.223 0.046 0.000 2.046 20 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 20 L C 2.368 179.253 176.870 0.025 0.000 1.077 20 L CA 3.087 57.962 54.840 0.058 0.000 0.747 20 L CB -0.793 41.317 42.059 0.084 0.000 0.896 20 L HN 0.850 nan 8.230 nan 0.000 0.432 21 D N -1.497 118.912 120.400 0.014 0.000 2.117 21 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 21 D C 2.103 178.394 176.300 -0.015 0.000 0.987 21 D CA 1.325 55.325 54.000 0.001 0.000 0.829 21 D CB -0.918 39.882 40.800 -0.000 0.000 0.961 21 D HN 0.424 nan 8.370 nan 0.000 0.460 22 G N 0.693 109.482 108.800 -0.019 0.000 2.422 22 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.218 22 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.218 22 G C 1.705 176.570 174.900 -0.058 0.000 1.146 22 G CA 0.873 45.952 45.100 -0.034 0.000 0.769 22 G HN 0.291 nan 8.290 nan 0.000 0.547 23 Q N -0.112 119.650 119.800 -0.062 0.000 2.226 23 Q HA -0.093 4.247 4.340 -0.000 0.000 0.204 23 Q C 2.445 178.371 176.000 -0.123 0.000 0.975 23 Q CA 1.788 57.518 55.803 -0.122 0.000 0.866 23 Q CB -0.347 28.330 28.738 -0.101 0.000 0.915 23 Q HN 0.501 nan 8.270 nan 0.000 0.440 24 Q N 0.242 120.005 119.800 -0.062 0.000 2.079 24 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 24 Q C 1.574 177.542 176.000 -0.054 0.000 0.974 24 Q CA 1.892 57.667 55.803 -0.046 0.000 0.840 24 Q CB 0.001 28.728 28.738 -0.018 0.000 0.898 24 Q HN 0.447 nan 8.270 nan 0.000 0.430 25 K N -0.070 120.299 120.400 -0.051 0.000 2.032 25 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 25 K C 2.178 178.741 176.600 -0.062 0.000 1.048 25 K CA 1.582 57.841 56.287 -0.047 0.000 0.927 25 K CB -0.429 32.046 32.500 -0.041 0.000 0.712 25 K HN 0.217 nan 8.250 nan 0.000 0.441 26 L N 1.030 122.200 121.223 -0.088 0.000 2.012 26 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 26 L C 2.381 179.185 176.870 -0.110 0.000 1.073 26 L CA 1.252 56.027 54.840 -0.107 0.000 0.748 26 L CB -0.543 41.419 42.059 -0.161 0.000 0.891 26 L HN 0.190 nan 8.230 nan 0.000 0.431 27 L N -0.855 120.289 121.223 -0.130 0.000 2.362 27 L HA -0.149 4.191 4.340 -0.000 0.000 0.219 27 L C 1.526 178.368 176.870 -0.048 0.000 1.134 27 L CA 0.673 55.454 54.840 -0.098 0.000 0.807 27 L CB -0.314 41.686 42.059 -0.097 0.000 0.927 27 L HN 0.278 nan 8.230 nan 0.000 0.447 28 D N -1.242 119.133 120.400 -0.043 0.000 2.369 28 D HA 0.102 4.742 4.640 -0.000 0.000 0.211 28 D C 0.593 176.879 176.300 -0.022 0.000 1.077 28 D CA 0.192 54.177 54.000 -0.025 0.000 0.842 28 D CB 0.668 41.455 40.800 -0.021 0.000 0.947 28 D HN 0.112 nan 8.370 nan 0.000 0.509 29 S N 0.200 115.883 115.700 -0.029 0.000 2.652 29 S HA 0.315 4.785 4.470 -0.000 0.000 0.270 29 S C -0.024 174.567 174.600 -0.014 0.000 1.243 29 S CA -0.478 57.709 58.200 -0.022 0.000 0.999 29 S CB 2.389 65.573 63.200 -0.027 0.000 0.973 29 S HN 0.085 nan 8.310 nan 0.000 0.544 30 Q N 1.170 120.966 119.800 -0.007 0.000 2.337 30 Q HA 0.598 4.938 4.340 -0.000 0.000 0.270 30 Q C -2.033 173.968 176.000 0.003 0.000 1.043 30 Q CA -0.523 55.280 55.803 -0.001 0.000 0.794 30 Q CB 1.467 30.207 28.738 0.003 0.000 1.281 30 Q HN 0.477 nan 8.270 nan 0.000 0.446 31 V N 4.478 124.395 119.914 0.006 0.000 2.487 31 V HA 0.382 4.502 4.120 -0.000 0.000 0.298 31 V C -0.808 175.294 176.094 0.014 0.000 1.028 31 V CA -0.843 61.463 62.300 0.010 0.000 0.860 31 V CB 1.619 33.448 31.823 0.009 0.000 0.991 31 V HN 0.706 nan 8.190 nan 0.000 0.427 32 L N 7.079 128.312 121.223 0.017 0.000 2.264 32 L HA 0.624 4.964 4.340 -0.000 0.000 0.289 32 L C -0.505 176.377 176.870 0.019 0.000 1.044 32 L CA 0.297 55.148 54.840 0.019 0.000 0.807 32 L CB 0.837 42.907 42.059 0.020 0.000 1.192 32 L HN 0.559 nan 8.230 nan 0.000 0.425 33 I N 6.852 127.433 120.570 0.019 0.000 2.405 33 I HA 0.264 4.434 4.170 -0.000 0.000 0.280 33 I C -0.767 175.362 176.117 0.020 0.000 1.027 33 I CA -0.576 60.736 61.300 0.020 0.000 1.161 33 I CB 0.999 39.012 38.000 0.022 0.000 1.300 33 I HN 0.467 nan 8.210 nan 0.000 0.463 34 I N 5.921 126.500 120.570 0.015 0.000 2.322 34 I HA 0.565 4.735 4.170 -0.000 0.000 0.292 34 I C 0.850 176.975 176.117 0.014 0.000 1.060 34 I CA -0.062 61.245 61.300 0.012 0.000 1.309 34 I CB 0.325 38.326 38.000 0.002 0.000 1.415 34 I HN 0.736 nan 8.210 nan 0.000 0.492 35 G N 5.688 114.503 108.800 0.025 0.000 3.367 35 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.686 35 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.686 35 G C -0.735 174.196 174.900 0.050 0.000 1.146 35 G CA -1.079 44.041 45.100 0.034 0.000 0.913 35 G HN 0.543 nan 8.290 nan 0.000 0.554 36 L N 3.023 124.296 121.223 0.083 0.000 2.999 36 L HA 0.517 4.857 4.340 -0.000 0.000 0.263 36 L C 1.417 178.385 176.870 0.164 0.000 1.320 36 L CA 0.111 55.021 54.840 0.116 0.000 0.913 36 L CB 0.256 42.423 42.059 0.179 0.000 1.296 36 L HN 0.794 nan 8.230 nan 0.000 0.546 37 G N -0.344 108.517 108.800 0.102 0.000 3.365 37 G HA2 0.312 4.272 3.960 -0.000 0.000 0.185 37 G HA3 0.312 4.272 3.960 -0.000 0.000 0.185 37 G C 1.057 175.982 174.900 0.043 0.000 1.565 37 G CA 0.472 45.639 45.100 0.111 0.000 0.984 37 G HN 0.240 nan 8.290 nan 0.000 0.604 38 G N -0.394 108.428 108.800 0.037 0.000 2.422 38 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.218 38 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.218 38 G C 1.677 176.582 174.900 0.008 0.000 1.140 38 G CA 0.767 45.875 45.100 0.014 0.000 0.775 38 G HN 0.297 nan 8.290 nan 0.000 0.545 39 L N 0.131 121.363 121.223 0.015 0.000 2.130 39 L HA 0.220 4.560 4.340 -0.000 0.000 0.200 39 L C 3.152 180.031 176.870 0.014 0.000 1.075 39 L CA 0.827 55.677 54.840 0.018 0.000 0.768 39 L CB -0.705 41.366 42.059 0.020 0.000 0.933 39 L HN 0.235 nan 8.230 nan 0.000 0.451 40 G N -0.827 107.980 108.800 0.013 0.000 2.440 40 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 40 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 40 G C 1.610 176.501 174.900 -0.015 0.000 1.154 40 G CA 1.427 46.533 45.100 0.010 0.000 0.767 40 G HN 0.216 nan 8.290 nan 0.000 0.552 41 T N 1.531 116.049 114.554 -0.060 0.000 2.635 41 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 41 T C 0.422 175.066 174.700 -0.093 0.000 1.040 41 T CA 1.855 63.861 62.100 -0.158 0.000 1.156 41 T CB -0.607 68.076 68.868 -0.308 0.000 0.863 41 T HN 0.342 nan 8.240 nan 0.000 0.430 42 P HA 0.169 nan 4.420 nan 0.000 0.224 42 P C 1.300 178.697 177.300 0.162 0.000 1.157 42 P CA 0.961 64.109 63.100 0.079 0.000 0.799 42 P CB -0.058 31.710 31.700 0.113 0.000 0.809 43 A N 1.261 124.133 122.820 0.087 0.000 1.877 43 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 43 A C 2.544 180.176 177.584 0.080 0.000 1.186 43 A CA 2.265 54.354 52.037 0.086 0.000 0.620 43 A CB -1.621 17.404 19.000 0.042 0.000 0.822 43 A HN 0.217 nan 8.150 nan 0.000 0.443 44 A N -0.990 121.851 122.820 0.034 0.000 1.933 44 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 44 A C 2.094 179.678 177.584 0.000 0.000 1.175 44 A CA 1.704 53.750 52.037 0.015 0.000 0.628 44 A CB -0.528 18.469 19.000 -0.004 0.000 0.814 44 A HN 0.443 nan 8.150 nan 0.000 0.444 45 L N -1.766 119.442 121.223 -0.025 0.000 1.994 45 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 45 L C 2.330 179.116 176.870 -0.140 0.000 1.071 45 L CA 1.870 56.643 54.840 -0.111 0.000 0.745 45 L CB -0.888 41.058 42.059 -0.189 0.000 0.892 45 L HN 0.514 nan 8.230 nan 0.000 0.431 46 Y N -1.449 118.837 120.300 -0.023 0.000 2.373 46 Y HA -0.140 4.410 4.550 -0.000 0.000 0.293 46 Y C 2.330 178.225 175.900 -0.008 0.000 1.129 46 Y CA 0.857 58.948 58.100 -0.015 0.000 1.226 46 Y CB -0.105 38.343 38.460 -0.021 0.000 1.000 46 Y HN 0.109 nan 8.280 nan 0.000 0.549 47 L N -1.369 119.926 121.223 0.119 0.000 2.131 47 L HA -0.143 4.197 4.340 -0.000 0.000 0.206 47 L C 2.581 179.477 176.870 0.042 0.000 1.087 47 L CA 0.877 55.757 54.840 0.066 0.000 0.767 47 L CB -0.612 41.474 42.059 0.044 0.000 0.917 47 L HN 0.218 nan 8.230 nan 0.000 0.441 48 A N 0.266 123.103 122.820 0.029 0.000 1.873 48 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 48 A C 2.340 179.957 177.584 0.055 0.000 1.186 48 A CA 1.570 53.624 52.037 0.028 0.000 0.616 48 A CB -1.146 17.855 19.000 0.002 0.000 0.823 48 A HN 0.411 nan 8.150 nan 0.000 0.442 49 G N -0.806 108.007 108.800 0.023 0.000 2.471 49 G HA2 0.110 4.070 3.960 -0.000 0.000 0.219 49 G HA3 0.110 4.070 3.960 -0.000 0.000 0.219 49 G C 1.364 176.351 174.900 0.145 0.000 1.125 49 G CA 1.063 46.188 45.100 0.043 0.000 0.775 49 G HN 0.822 nan 8.290 nan 0.000 0.548 50 A N -0.172 122.717 122.820 0.113 0.000 2.251 50 A HA 0.495 4.815 4.320 -0.000 0.000 0.209 50 A C 1.718 179.279 177.584 -0.039 0.000 1.187 50 A CA 1.052 53.138 52.037 0.082 0.000 0.823 50 A CB -0.440 18.588 19.000 0.047 0.000 0.846 50 A HN 1.558 nan 8.150 nan 0.000 0.486 51 G N -0.511 108.319 108.800 0.050 0.000 2.326 51 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.286 51 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.286 51 G C -0.122 174.683 174.900 -0.159 0.000 1.096 51 G CA 0.100 45.122 45.100 -0.130 0.000 1.003 51 G HN 0.716 nan 8.290 nan 0.000 0.503 52 V N 0.855 120.737 119.914 -0.053 0.000 2.432 52 V HA 0.493 4.613 4.120 -0.000 0.000 0.271 52 V C 2.100 178.178 176.094 -0.027 0.000 1.046 52 V CA 0.778 63.049 62.300 -0.048 0.000 0.945 52 V CB 0.854 32.666 31.823 -0.019 0.000 0.992 52 V HN 0.792 nan 8.190 nan 0.000 0.471 53 G N 5.258 114.035 108.800 -0.038 0.000 2.681 53 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.220 53 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.220 53 G C 0.612 175.513 174.900 0.002 0.000 1.210 53 G CA 1.365 46.456 45.100 -0.015 0.000 0.783 53 G HN 0.652 nan 8.290 nan 0.000 0.609 54 T N -0.057 114.497 114.554 -0.000 0.000 2.841 54 T HA 0.661 5.011 4.350 -0.000 0.000 0.283 54 T C -0.751 173.954 174.700 0.007 0.000 1.000 54 T CA -0.501 61.603 62.100 0.006 0.000 0.977 54 T CB 2.438 71.309 68.868 0.006 0.000 0.979 54 T HN 0.081 nan 8.240 nan 0.000 0.446 55 L N 2.694 123.924 121.223 0.011 0.000 2.404 55 L HA 0.562 4.902 4.340 -0.000 0.000 0.272 55 L C -0.844 176.035 176.870 0.015 0.000 0.980 55 L CA -1.133 53.715 54.840 0.013 0.000 0.836 55 L CB 2.034 44.102 42.059 0.015 0.000 1.238 55 L HN 0.434 nan 8.230 nan 0.000 0.408 56 V N 4.987 124.911 119.914 0.016 0.000 2.350 56 V HA 0.382 4.502 4.120 -0.000 0.000 0.276 56 V C 0.055 176.160 176.094 0.020 0.000 1.028 56 V CA -0.414 61.896 62.300 0.017 0.000 0.860 56 V CB 1.321 33.153 31.823 0.015 0.000 0.990 56 V HN 0.494 nan 8.190 nan 0.000 0.453 57 L N 4.801 126.038 121.223 0.023 0.000 2.280 57 L HA 0.808 5.148 4.340 -0.000 0.000 0.287 57 L C 0.328 177.215 176.870 0.029 0.000 1.023 57 L CA -0.416 54.441 54.840 0.029 0.000 0.819 57 L CB 1.370 43.451 42.059 0.037 0.000 1.212 57 L HN 0.691 nan 8.230 nan 0.000 0.420 58 A N 3.074 125.910 122.820 0.027 0.000 2.303 58 A HA 0.710 5.030 4.320 -0.000 0.000 0.320 58 A C -0.924 176.677 177.584 0.027 0.000 1.192 58 A CA -0.347 51.704 52.037 0.023 0.000 0.821 58 A CB 0.977 19.987 19.000 0.017 0.000 1.188 58 A HN 0.715 nan 8.150 nan 0.000 0.492 59 D N 1.472 121.887 120.400 0.024 0.000 2.795 59 D HA 0.102 4.742 4.640 -0.000 0.000 0.206 59 D C -1.025 175.280 176.300 0.008 0.000 1.278 59 D CA -0.238 53.776 54.000 0.024 0.000 0.839 59 D CB 2.049 42.875 40.800 0.044 0.000 1.700 59 D HN 0.407 nan 8.370 nan 0.000 0.549 60 D N 1.464 121.868 120.400 0.007 0.000 2.350 60 D HA 0.031 4.671 4.640 -0.000 0.000 0.213 60 D C 0.001 176.297 176.300 -0.006 0.000 1.031 60 D CA 0.208 54.208 54.000 0.001 0.000 0.861 60 D CB 0.513 41.317 40.800 0.007 0.000 0.926 60 D HN 0.322 nan 8.370 nan 0.000 0.520 61 D N -0.067 120.326 120.400 -0.011 0.000 2.387 61 D HA 0.148 4.788 4.640 -0.000 0.000 0.251 61 D C -0.298 175.923 176.300 -0.131 0.000 1.141 61 D CA -0.171 53.813 54.000 -0.026 0.000 0.987 61 D CB 1.165 41.972 40.800 0.012 0.000 1.116 61 D HN -0.052 nan 8.370 nan 0.000 0.491 62 D N -0.448 119.806 120.400 -0.242 0.000 2.442 62 D HA 0.272 4.912 4.640 -0.000 0.000 0.254 62 D C -0.473 175.393 176.300 -0.724 0.000 1.069 62 D CA -0.494 53.264 54.000 -0.404 0.000 1.017 62 D CB 1.729 42.344 40.800 -0.309 0.000 1.172 62 D HN -0.010 nan 8.370 nan 0.000 0.561 63 V N 2.408 121.929 119.914 -0.654 0.000 2.408 63 V HA 0.110 4.230 4.120 -0.000 0.000 0.267 63 V C 0.114 175.897 176.094 -0.518 0.000 1.047 63 V CA -0.168 61.739 62.300 -0.654 0.000 0.937 63 V CB 0.351 31.788 31.823 -0.642 0.000 0.999 63 V HN 0.374 nan 8.190 nan 0.000 0.472 64 H N 4.068 123.081 119.070 -0.094 0.000 2.533 64 H HA 0.306 4.862 4.556 -0.000 0.000 0.343 64 H C 0.728 176.048 175.328 -0.013 0.000 1.160 64 H CA -0.924 55.097 56.048 -0.044 0.000 1.218 64 H CB 2.167 31.913 29.762 -0.027 0.000 1.566 64 H HN 0.514 nan 8.280 nan 0.000 0.522 65 L N 2.337 123.634 121.223 0.124 0.000 2.043 65 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 65 L C 2.212 179.128 176.870 0.076 0.000 1.075 65 L CA 2.272 57.157 54.840 0.075 0.000 0.752 65 L CB -0.849 41.241 42.059 0.052 0.000 0.891 65 L HN 0.712 nan 8.230 nan 0.000 0.432 66 S N -1.121 114.628 115.700 0.081 0.000 2.469 66 S HA -0.138 4.332 4.470 -0.000 0.000 0.238 66 S C 1.732 176.378 174.600 0.077 0.000 0.998 66 S CA 0.991 59.228 58.200 0.062 0.000 0.957 66 S CB -0.862 62.364 63.200 0.043 0.000 0.764 66 S HN 0.594 nan 8.310 nan 0.000 0.514 67 N N 2.354 121.121 118.700 0.113 0.000 2.216 67 N HA 0.095 4.835 4.740 -0.000 0.000 0.183 67 N C 1.422 177.008 175.510 0.126 0.000 1.017 67 N CA 1.019 54.150 53.050 0.136 0.000 0.861 67 N CB -0.693 37.906 38.487 0.187 0.000 0.986 67 N HN 0.454 nan 8.380 nan 0.000 0.428 68 L N 1.589 122.883 121.223 0.117 0.000 2.841 68 L HA -0.164 4.176 4.340 -0.000 0.000 0.249 68 L C 1.778 178.682 176.870 0.056 0.000 1.177 68 L CA 0.613 55.510 54.840 0.096 0.000 0.864 68 L CB -0.584 41.523 42.059 0.080 0.000 1.026 68 L HN 0.310 nan 8.230 nan 0.000 0.457 69 Q N 0.672 120.500 119.800 0.046 0.000 2.352 69 Q HA -0.005 4.335 4.340 -0.000 0.000 0.212 69 Q C 1.708 177.715 176.000 0.012 0.000 0.888 69 Q CA 0.198 56.015 55.803 0.023 0.000 0.934 69 Q CB 0.277 29.023 28.738 0.013 0.000 1.093 69 Q HN 0.562 nan 8.270 nan 0.000 0.523 70 R N -0.956 119.555 120.500 0.019 0.000 2.540 70 R HA 0.159 4.499 4.340 -0.000 0.000 0.273 70 R C -0.277 176.016 176.300 -0.011 0.000 0.937 70 R CA -0.167 55.934 56.100 0.003 0.000 1.127 70 R CB 0.120 30.419 30.300 -0.001 0.000 1.745 70 R HN 0.124 nan 8.270 nan 0.000 0.485 71 Q N 2.861 122.659 119.800 -0.002 0.000 3.006 71 Q HA 0.224 4.564 4.340 -0.000 0.000 0.260 71 Q C 1.234 177.116 176.000 -0.197 0.000 1.356 71 Q CA -0.199 55.549 55.803 -0.092 0.000 1.070 71 Q CB 0.799 29.559 28.738 0.036 0.000 1.507 71 Q HN 0.467 nan 8.270 nan 0.000 0.568 72 I N -2.358 118.121 120.570 -0.151 0.000 2.597 72 I HA -0.314 3.856 4.170 -0.000 0.000 0.262 72 I C 1.557 177.552 176.117 -0.204 0.000 1.194 72 I CA 0.991 62.211 61.300 -0.132 0.000 1.437 72 I CB -0.251 37.700 38.000 -0.082 0.000 1.096 72 I HN 0.340 nan 8.210 nan 0.000 0.451 73 L N 0.436 121.415 121.223 -0.406 0.000 2.217 73 L HA 0.243 4.583 4.340 -0.000 0.000 0.211 73 L C 0.782 177.479 176.870 -0.288 0.000 1.107 73 L CA 1.096 55.685 54.840 -0.419 0.000 0.783 73 L CB -0.474 41.237 42.059 -0.580 0.000 0.919 73 L HN 0.160 nan 8.230 nan 0.000 0.442 74 F N -1.349 118.592 119.950 -0.015 0.000 2.380 74 F HA 0.477 5.004 4.527 -0.000 0.000 0.319 74 F C 0.857 176.648 175.800 -0.015 0.000 1.113 74 F CA -0.696 57.293 58.000 -0.019 0.000 1.056 74 F CB 0.852 39.837 39.000 -0.024 0.000 1.289 74 F HN -0.279 nan 8.300 nan 0.000 0.515 75 T N -1.642 113.036 114.554 0.207 0.000 2.883 75 T HA 0.205 4.555 4.350 -0.000 0.000 0.296 75 T C 0.867 175.612 174.700 0.074 0.000 1.117 75 T CA 0.008 62.169 62.100 0.102 0.000 1.006 75 T CB 1.425 70.332 68.868 0.064 0.000 1.191 75 T HN 0.806 nan 8.240 nan 0.000 0.508 76 T N 0.281 114.863 114.554 0.048 0.000 2.759 76 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 76 T C 1.318 176.025 174.700 0.013 0.000 1.042 76 T CA 1.970 64.087 62.100 0.029 0.000 1.140 76 T CB -0.640 68.242 68.868 0.023 0.000 0.864 76 T HN 0.793 nan 8.240 nan 0.000 0.455 77 E N 1.338 121.546 120.200 0.014 0.000 2.273 77 E HA -0.145 4.205 4.350 -0.000 0.000 0.198 77 E C 1.460 178.054 176.600 -0.010 0.000 1.002 77 E CA 1.247 57.649 56.400 0.004 0.000 0.828 77 E CB -0.192 29.513 29.700 0.008 0.000 0.747 77 E HN 0.651 nan 8.360 nan 0.000 0.491 78 D N 0.403 120.796 120.400 -0.012 0.000 2.340 78 D HA 0.002 4.642 4.640 -0.000 0.000 0.220 78 D C 0.441 176.675 176.300 -0.111 0.000 1.039 78 D CA 0.149 54.115 54.000 -0.056 0.000 0.866 78 D CB 0.215 40.985 40.800 -0.049 0.000 0.913 78 D HN 0.082 nan 8.370 nan 0.000 0.523 79 I N 2.080 122.606 120.570 -0.073 0.000 2.826 79 I HA -0.148 4.022 4.170 -0.000 0.000 0.295 79 I C 1.126 177.187 176.117 -0.093 0.000 1.213 79 I CA 0.956 62.206 61.300 -0.083 0.000 1.436 79 I CB 0.128 38.112 38.000 -0.027 0.000 1.348 79 I HN 0.075 nan 8.210 nan 0.000 0.570 80 D N 2.959 123.277 120.400 -0.137 0.000 2.603 80 D HA -0.186 4.454 4.640 -0.000 0.000 0.180 80 D C 0.608 176.827 176.300 -0.135 0.000 0.972 80 D CA 1.024 54.956 54.000 -0.114 0.000 1.022 80 D CB -0.363 40.410 40.800 -0.045 0.000 1.079 80 D HN 0.616 nan 8.370 nan 0.000 0.455 81 R N 1.551 121.959 120.500 -0.154 0.000 2.539 81 R HA 0.313 4.653 4.340 -0.000 0.000 0.275 81 R C -2.194 173.988 176.300 -0.197 0.000 1.077 81 R CA -1.082 54.935 56.100 -0.139 0.000 1.097 81 R CB 0.321 30.550 30.300 -0.118 0.000 1.018 81 R HN 0.074 nan 8.270 nan 0.000 0.483 82 P HA -0.010 nan 4.420 nan 0.000 0.268 82 P C -0.281 176.902 177.300 -0.194 0.000 1.204 82 P CA 0.088 63.093 63.100 -0.158 0.000 0.768 82 P CB 0.766 32.413 31.700 -0.088 0.000 0.842 83 K N 1.906 122.161 120.400 -0.242 0.000 2.020 83 K HA -0.163 4.157 4.320 -0.000 0.000 0.212 83 K C 2.297 178.895 176.600 -0.004 0.000 1.050 83 K CA 2.470 58.612 56.287 -0.241 0.000 0.929 83 K CB -0.608 31.804 32.500 -0.147 0.000 0.714 83 K HN 0.590 nan 8.250 nan 0.000 0.443 84 S N 1.280 116.985 115.700 0.009 0.000 2.359 84 S HA -0.264 4.206 4.470 -0.000 0.000 0.224 84 S C 2.087 176.708 174.600 0.035 0.000 1.035 84 S CA 1.259 59.484 58.200 0.040 0.000 1.018 84 S CB -0.496 62.715 63.200 0.020 0.000 0.876 84 S HN 0.310 nan 8.310 nan 0.000 0.448 85 Q N 0.767 120.568 119.800 0.003 0.000 1.975 85 Q HA -0.080 4.260 4.340 -0.000 0.000 0.205 85 Q C 2.525 178.539 176.000 0.023 0.000 0.990 85 Q CA 1.942 57.747 55.803 0.003 0.000 0.845 85 Q CB -0.730 27.996 28.738 -0.019 0.000 0.913 85 Q HN 0.509 nan 8.270 nan 0.000 0.420 86 V N 0.757 120.678 119.914 0.011 0.000 2.324 86 V HA -0.315 3.805 4.120 -0.000 0.000 0.250 86 V C 2.289 178.474 176.094 0.152 0.000 1.060 86 V CA 2.050 64.385 62.300 0.059 0.000 1.042 86 V CB -0.742 31.084 31.823 0.006 0.000 0.650 86 V HN 0.303 nan 8.190 nan 0.000 0.450 87 S N -0.714 115.118 115.700 0.220 0.000 2.351 87 S HA -0.333 4.137 4.470 -0.000 0.000 0.220 87 S C 2.019 176.671 174.600 0.085 0.000 1.035 87 S CA 2.098 60.415 58.200 0.194 0.000 1.031 87 S CB -0.429 62.890 63.200 0.199 0.000 0.928 87 S HN 0.771 nan 8.310 nan 0.000 0.433 88 Q N 1.121 120.960 119.800 0.065 0.000 2.029 88 Q HA -0.304 4.036 4.340 -0.000 0.000 0.209 88 Q C 2.289 178.307 176.000 0.031 0.000 0.999 88 Q CA 2.097 57.923 55.803 0.038 0.000 0.857 88 Q CB -0.395 28.360 28.738 0.030 0.000 0.926 88 Q HN 0.611 nan 8.270 nan 0.000 0.415 89 Q N -0.289 119.531 119.800 0.033 0.000 2.062 89 Q HA -0.280 4.060 4.340 -0.000 0.000 0.209 89 Q C 2.215 178.229 176.000 0.023 0.000 0.996 89 Q CA 2.151 57.969 55.803 0.025 0.000 0.859 89 Q CB -0.092 28.662 28.738 0.026 0.000 0.920 89 Q HN 0.213 nan 8.270 nan 0.000 0.415 90 R N -0.005 120.515 120.500 0.033 0.000 2.115 90 R HA -0.002 4.338 4.340 -0.000 0.000 0.226 90 R C 2.072 178.370 176.300 -0.003 0.000 1.100 90 R CA 1.014 57.124 56.100 0.017 0.000 0.980 90 R CB -0.287 30.028 30.300 0.026 0.000 0.875 90 R HN 0.350 nan 8.270 nan 0.000 0.445 91 L N -0.774 120.449 121.223 -0.000 0.000 2.056 91 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 91 L C 2.022 178.888 176.870 -0.006 0.000 1.078 91 L CA 1.700 56.534 54.840 -0.011 0.000 0.749 91 L CB -0.684 41.373 42.059 -0.003 0.000 0.901 91 L HN 0.218 nan 8.230 nan 0.000 0.433 92 T N -0.655 113.901 114.554 0.003 0.000 2.737 92 T HA -0.261 4.089 4.350 -0.000 0.000 0.269 92 T C 1.866 176.564 174.700 -0.004 0.000 1.040 92 T CA 1.419 63.521 62.100 0.003 0.000 1.142 92 T CB -0.162 68.710 68.868 0.007 0.000 0.861 92 T HN 0.412 nan 8.240 nan 0.000 0.456 93 Q N -0.219 119.577 119.800 -0.007 0.000 2.297 93 Q HA 0.065 4.405 4.340 -0.000 0.000 0.204 93 Q C 2.203 178.189 176.000 -0.024 0.000 0.962 93 Q CA 0.625 56.420 55.803 -0.014 0.000 0.879 93 Q CB -0.147 28.584 28.738 -0.012 0.000 0.947 93 Q HN 0.364 nan 8.270 nan 0.000 0.462 94 L N 0.266 121.473 121.223 -0.028 0.000 2.068 94 L HA 0.070 4.410 4.340 -0.000 0.000 0.204 94 L C 0.318 177.167 176.870 -0.035 0.000 1.076 94 L CA 1.366 56.182 54.840 -0.041 0.000 0.753 94 L CB 0.357 42.384 42.059 -0.053 0.000 0.910 94 L HN 0.018 nan 8.230 nan 0.000 0.439 95 N N -1.137 117.552 118.700 -0.017 0.000 2.609 95 N HA 0.265 5.005 4.740 -0.000 0.000 0.268 95 N C -2.352 173.163 175.510 0.008 0.000 1.106 95 N CA -1.481 51.567 53.050 -0.003 0.000 0.823 95 N CB 1.574 40.080 38.487 0.032 0.000 1.263 95 N HN -0.058 nan 8.380 nan 0.000 0.533 96 P HA 0.053 nan 4.420 nan 0.000 0.221 96 P C -0.069 177.242 177.300 0.017 0.000 1.150 96 P CA 0.872 63.976 63.100 0.005 0.000 0.800 96 P CB 0.353 32.051 31.700 -0.003 0.000 0.787 97 D N -0.598 119.818 120.400 0.026 0.000 2.400 97 D HA 0.066 4.706 4.640 -0.000 0.000 0.243 97 D C 0.487 176.826 176.300 0.066 0.000 1.184 97 D CA 0.540 54.567 54.000 0.046 0.000 0.853 97 D CB 0.168 41.001 40.800 0.054 0.000 0.944 97 D HN 0.165 nan 8.370 nan 0.000 0.501 98 I N 0.523 121.124 120.570 0.052 0.000 2.846 98 I HA 0.138 4.308 4.170 -0.000 0.000 0.307 98 I C 0.336 176.471 176.117 0.031 0.000 1.053 98 I CA -0.773 60.556 61.300 0.049 0.000 1.050 98 I CB 2.161 40.193 38.000 0.054 0.000 1.239 98 I HN -0.242 nan 8.210 nan 0.000 0.439 99 Q N 4.467 124.282 119.800 0.025 0.000 2.406 99 Q HA 0.445 4.785 4.340 -0.000 0.000 0.242 99 Q C -1.238 174.772 176.000 0.017 0.000 1.036 99 Q CA -0.286 55.528 55.803 0.018 0.000 0.904 99 Q CB 0.509 29.255 28.738 0.015 0.000 1.244 99 Q HN 0.423 nan 8.270 nan 0.000 0.478 100 L N 2.846 124.079 121.223 0.017 0.000 2.305 100 L HA 0.466 4.806 4.340 -0.000 0.000 0.284 100 L C -0.028 176.851 176.870 0.015 0.000 1.013 100 L CA -0.445 54.405 54.840 0.016 0.000 0.819 100 L CB 1.861 43.931 42.059 0.017 0.000 1.227 100 L HN 0.306 nan 8.230 nan 0.000 0.417 101 T N 2.319 116.882 114.554 0.016 0.000 2.779 101 T HA 0.574 4.924 4.350 -0.000 0.000 0.280 101 T C -0.011 174.699 174.700 0.017 0.000 0.987 101 T CA -0.502 61.607 62.100 0.015 0.000 0.966 101 T CB 1.695 70.571 68.868 0.013 0.000 0.933 101 T HN 0.598 nan 8.240 nan 0.000 0.442 102 A N 4.257 127.086 122.820 0.016 0.000 2.260 102 A HA 0.620 4.940 4.320 -0.000 0.000 0.312 102 A C -0.116 177.475 177.584 0.013 0.000 1.321 102 A CA -0.567 51.480 52.037 0.017 0.000 0.928 102 A CB -0.083 18.927 19.000 0.016 0.000 1.158 102 A HN 0.885 nan 8.150 nan 0.000 0.542 103 L N 3.145 124.377 121.223 0.015 0.000 2.272 103 L HA 0.266 4.606 4.340 -0.000 0.000 0.284 103 L C 0.801 177.677 176.870 0.009 0.000 1.045 103 L CA -0.114 54.733 54.840 0.011 0.000 0.842 103 L CB 1.189 43.255 42.059 0.012 0.000 1.224 103 L HN 0.854 nan 8.230 nan 0.000 0.430 104 Q N 5.777 125.579 119.800 0.004 0.000 3.027 104 Q HA 0.191 4.531 4.340 -0.000 0.000 0.260 104 Q C -0.797 175.203 176.000 -0.000 0.000 1.379 104 Q CA -0.094 55.708 55.803 -0.001 0.000 1.038 104 Q CB 0.271 29.004 28.738 -0.007 0.000 1.578 104 Q HN 0.739 nan 8.270 nan 0.000 0.571 105 Q N 0.806 120.608 119.800 0.003 0.000 2.841 105 Q HA 0.444 4.784 4.340 -0.000 0.000 0.309 105 Q C -1.291 174.712 176.000 0.006 0.000 0.868 105 Q CA -1.133 54.672 55.803 0.004 0.000 0.760 105 Q CB 0.909 29.649 28.738 0.004 0.000 1.454 105 Q HN 0.192 nan 8.270 nan 0.000 0.449 106 R N 0.925 121.428 120.500 0.006 0.000 2.239 106 R HA 0.420 4.760 4.340 -0.000 0.000 0.332 106 R C -0.623 175.679 176.300 0.004 0.000 0.988 106 R CA -0.493 55.610 56.100 0.006 0.000 0.859 106 R CB 0.712 31.015 30.300 0.006 0.000 1.148 106 R HN 0.455 nan 8.270 nan 0.000 0.482 107 L N 3.654 124.880 121.223 0.004 0.000 2.584 107 L HA 0.048 4.388 4.340 -0.000 0.000 0.272 107 L C 0.313 177.184 176.870 0.001 0.000 1.195 107 L CA 0.871 55.713 54.840 0.004 0.000 0.920 107 L CB 0.099 42.161 42.059 0.004 0.000 1.173 107 L HN 0.751 nan 8.230 nan 0.000 0.489 108 T N 0.477 115.033 114.554 0.003 0.000 2.584 108 T HA 0.484 4.834 4.350 -0.000 0.000 0.273 108 T C 0.760 175.463 174.700 0.004 0.000 0.978 108 T CA -0.105 61.997 62.100 0.002 0.000 1.159 108 T CB 0.488 69.357 68.868 0.002 0.000 1.556 108 T HN 0.744 nan 8.240 nan 0.000 0.472 109 G N 1.126 109.929 108.800 0.004 0.000 2.607 109 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.664 109 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.664 109 G C 0.811 175.715 174.900 0.006 0.000 1.264 109 G CA 1.419 46.522 45.100 0.005 0.000 0.906 109 G HN 0.721 nan 8.290 nan 0.000 0.599 110 E N 0.459 120.663 120.200 0.007 0.000 2.158 110 E HA 0.071 4.421 4.350 -0.000 0.000 0.191 110 E C 2.971 179.576 176.600 0.009 0.000 0.982 110 E CA 1.309 57.714 56.400 0.009 0.000 0.823 110 E CB -0.922 28.783 29.700 0.009 0.000 0.766 110 E HN 0.653 nan 8.360 nan 0.000 0.468 111 A N 1.937 124.762 122.820 0.008 0.000 1.884 111 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 111 A C 2.294 179.883 177.584 0.009 0.000 1.197 111 A CA 1.966 54.008 52.037 0.008 0.000 0.637 111 A CB -0.871 18.133 19.000 0.007 0.000 0.827 111 A HN 0.285 nan 8.150 nan 0.000 0.450 112 L N -0.493 120.735 121.223 0.008 0.000 2.083 112 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 112 L C 2.216 179.094 176.870 0.013 0.000 1.083 112 L CA 2.272 57.117 54.840 0.009 0.000 0.752 112 L CB -0.456 41.606 42.059 0.005 0.000 0.899 112 L HN 0.362 nan 8.230 nan 0.000 0.433 113 K N 0.095 120.503 120.400 0.013 0.000 1.969 113 K HA -0.195 4.125 4.320 -0.000 0.000 0.216 113 K C 1.809 178.421 176.600 0.020 0.000 1.048 113 K CA 1.828 58.126 56.287 0.017 0.000 0.948 113 K CB -0.671 31.838 32.500 0.016 0.000 0.726 113 K HN 0.595 nan 8.250 nan 0.000 0.442 114 D N 0.595 121.005 120.400 0.017 0.000 2.309 114 D HA -0.141 4.499 4.640 -0.000 0.000 0.212 114 D C 1.542 177.853 176.300 0.018 0.000 0.968 114 D CA 1.114 55.124 54.000 0.017 0.000 0.882 114 D CB -0.020 40.788 40.800 0.014 0.000 0.918 114 D HN 0.189 nan 8.370 nan 0.000 0.503 115 A N 0.784 123.614 122.820 0.017 0.000 1.970 115 A HA 0.053 4.373 4.320 -0.000 0.000 0.216 115 A C 2.526 180.122 177.584 0.021 0.000 1.170 115 A CA 0.666 52.713 52.037 0.017 0.000 0.645 115 A CB -0.459 18.550 19.000 0.015 0.000 0.816 115 A HN 0.177 nan 8.150 nan 0.000 0.447 116 V N -0.103 119.826 119.914 0.025 0.000 2.453 116 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 116 V C 2.997 179.113 176.094 0.037 0.000 1.048 116 V CA 1.563 63.883 62.300 0.034 0.000 1.049 116 V CB -1.091 30.756 31.823 0.040 0.000 0.672 116 V HN 0.598 nan 8.190 nan 0.000 0.457 117 A N 0.822 123.661 122.820 0.033 0.000 1.842 117 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 117 A C 2.275 179.873 177.584 0.024 0.000 1.206 117 A CA 2.204 54.260 52.037 0.031 0.000 0.630 117 A CB -0.650 18.366 19.000 0.026 0.000 0.839 117 A HN 0.520 nan 8.150 nan 0.000 0.447 118 R N -0.066 120.446 120.500 0.020 0.000 2.303 118 R HA 0.080 4.420 4.340 -0.000 0.000 0.225 118 R C 0.836 177.145 176.300 0.015 0.000 1.114 118 R CA 0.373 56.482 56.100 0.015 0.000 1.007 118 R CB -0.638 29.670 30.300 0.013 0.000 0.861 118 R HN 0.491 nan 8.270 nan 0.000 0.471 119 A N 1.006 123.838 122.820 0.019 0.000 2.327 119 A HA 0.118 4.438 4.320 -0.000 0.000 0.283 119 A C 0.197 177.792 177.584 0.018 0.000 1.127 119 A CA -0.637 51.411 52.037 0.019 0.000 0.810 119 A CB 0.647 19.661 19.000 0.024 0.000 1.066 119 A HN 0.016 nan 8.150 nan 0.000 0.492 120 D N 0.320 120.727 120.400 0.011 0.000 2.213 120 D HA 0.109 4.749 4.640 -0.000 0.000 0.205 120 D C 0.074 176.379 176.300 0.009 0.000 0.961 120 D CA 1.471 55.474 54.000 0.005 0.000 0.853 120 D CB 0.394 41.191 40.800 -0.004 0.000 0.967 120 D HN 0.254 nan 8.370 nan 0.000 0.496 121 V N 0.574 120.498 119.914 0.016 0.000 3.012 121 V HA 0.310 4.430 4.120 -0.000 0.000 0.307 121 V C -0.528 175.586 176.094 0.032 0.000 1.166 121 V CA -0.880 61.435 62.300 0.025 0.000 0.974 121 V CB 3.061 34.893 31.823 0.015 0.000 1.040 121 V HN -0.288 nan 8.190 nan 0.000 0.428 122 V N 4.283 124.225 119.914 0.046 0.000 2.604 122 V HA 0.539 4.659 4.120 -0.000 0.000 0.305 122 V C -0.561 175.556 176.094 0.038 0.000 1.043 122 V CA -0.592 61.733 62.300 0.041 0.000 0.888 122 V CB 1.981 33.832 31.823 0.048 0.000 0.995 122 V HN 0.625 nan 8.190 nan 0.000 0.429 123 L N 3.424 124.663 121.223 0.026 0.000 2.294 123 L HA 0.437 4.777 4.340 -0.000 0.000 0.283 123 L C -0.390 176.487 176.870 0.012 0.000 1.015 123 L CA -0.421 54.432 54.840 0.022 0.000 0.831 123 L CB 1.539 43.611 42.059 0.021 0.000 1.217 123 L HN 0.735 nan 8.230 nan 0.000 0.420 124 D N 2.444 122.845 120.400 0.003 0.000 2.338 124 D HA 0.096 4.736 4.640 -0.000 0.000 0.255 124 D C 0.122 176.413 176.300 -0.014 0.000 1.237 124 D CA -0.118 53.869 54.000 -0.021 0.000 0.883 124 D CB 0.872 41.636 40.800 -0.059 0.000 1.087 124 D HN 0.437 nan 8.370 nan 0.000 0.485 125 C N 3.672 122.968 119.300 -0.007 0.000 2.976 125 C HA 0.265 4.725 4.460 -0.000 0.000 0.274 125 C C 0.420 175.410 174.990 -0.000 0.000 1.487 125 C CA -0.243 58.776 59.018 0.002 0.000 1.789 125 C CB -1.398 26.351 27.740 0.014 0.000 2.771 125 C HN 0.752 nan 8.230 nan 0.000 0.551 126 T N -2.234 112.310 114.554 -0.017 0.000 2.837 126 T HA 0.373 4.723 4.350 -0.000 0.000 0.285 126 T C -0.638 174.043 174.700 -0.031 0.000 0.984 126 T CA -0.054 62.035 62.100 -0.018 0.000 1.049 126 T CB 1.464 70.315 68.868 -0.029 0.000 0.947 126 T HN 0.172 nan 8.240 nan 0.000 0.472 127 D N 3.395 123.784 120.400 -0.019 0.000 2.505 127 D HA 0.242 4.882 4.640 -0.000 0.000 0.242 127 D C -0.428 175.855 176.300 -0.029 0.000 1.136 127 D CA -0.143 53.841 54.000 -0.026 0.000 0.954 127 D CB 0.222 41.015 40.800 -0.011 0.000 1.002 127 D HN 0.609 nan 8.370 nan 0.000 0.512 128 N N 3.007 121.678 118.700 -0.048 0.000 2.752 128 N HA -0.032 4.708 4.740 -0.000 0.000 0.268 128 N C 0.649 176.120 175.510 -0.064 0.000 1.190 128 N CA -0.353 52.673 53.050 -0.039 0.000 0.897 128 N CB 1.187 39.660 38.487 -0.025 0.000 1.515 128 N HN -0.016 nan 8.380 nan 0.000 0.567 129 M N 4.060 123.628 119.600 -0.053 0.000 2.143 129 M HA -0.088 4.392 4.480 -0.000 0.000 0.258 129 M C 1.734 178.019 176.300 -0.025 0.000 1.071 129 M CA 2.439 57.708 55.300 -0.053 0.000 1.088 129 M CB -0.580 32.030 32.600 0.016 0.000 1.360 129 M HN 0.649 nan 8.290 nan 0.000 0.404 130 A N -1.166 121.655 122.820 0.002 0.000 1.828 130 A HA -0.188 4.132 4.320 -0.000 0.000 0.215 130 A C 2.187 179.757 177.584 -0.023 0.000 1.203 130 A CA 2.679 54.722 52.037 0.010 0.000 0.614 130 A CB -1.559 17.451 19.000 0.016 0.000 0.844 130 A HN 0.554 nan 8.150 nan 0.000 0.445 131 T N -0.438 114.095 114.554 -0.034 0.000 2.653 131 T HA -0.255 4.095 4.350 -0.000 0.000 0.268 131 T C 2.033 176.683 174.700 -0.083 0.000 1.035 131 T CA 1.883 63.956 62.100 -0.045 0.000 1.154 131 T CB -0.345 68.500 68.868 -0.040 0.000 0.862 131 T HN 0.552 nan 8.240 nan 0.000 0.441 132 R N 0.539 120.957 120.500 -0.137 0.000 2.091 132 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 132 R C 2.551 178.696 176.300 -0.258 0.000 1.136 132 R CA 1.312 57.259 56.100 -0.255 0.000 0.959 132 R CB -0.149 29.901 30.300 -0.416 0.000 0.856 132 R HN 0.293 nan 8.270 nan 0.000 0.437 133 Q N 0.307 120.013 119.800 -0.156 0.000 2.224 133 Q HA -0.187 4.153 4.340 -0.000 0.000 0.203 133 Q C 1.713 177.694 176.000 -0.032 0.000 0.970 133 Q CA 1.876 57.650 55.803 -0.048 0.000 0.865 133 Q CB 0.107 28.886 28.738 0.067 0.000 0.922 133 Q HN 0.695 nan 8.270 nan 0.000 0.445 134 E N -0.594 119.583 120.200 -0.038 0.000 2.385 134 E HA -0.008 4.342 4.350 -0.000 0.000 0.194 134 E C 1.814 178.394 176.600 -0.034 0.000 1.013 134 E CA 0.125 56.510 56.400 -0.026 0.000 0.866 134 E CB -0.100 29.591 29.700 -0.014 0.000 0.832 134 E HN 0.244 nan 8.360 nan 0.000 0.500 135 I N 2.028 122.566 120.570 -0.054 0.000 2.353 135 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 135 I C 2.694 178.783 176.117 -0.046 0.000 1.119 135 I CA 0.928 62.202 61.300 -0.044 0.000 1.417 135 I CB -0.456 37.508 38.000 -0.060 0.000 1.078 135 I HN 0.313 nan 8.210 nan 0.000 0.421 136 N N 1.644 120.298 118.700 -0.076 0.000 2.084 136 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 136 N C 1.970 177.415 175.510 -0.108 0.000 1.030 136 N CA 1.791 54.787 53.050 -0.090 0.000 0.849 136 N CB 0.065 38.518 38.487 -0.056 0.000 1.012 136 N HN 0.316 nan 8.380 nan 0.000 0.423 137 A N 1.091 123.870 122.820 -0.069 0.000 1.873 137 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 137 A C 2.478 180.039 177.584 -0.039 0.000 1.193 137 A CA 2.326 54.327 52.037 -0.060 0.000 0.629 137 A CB -1.177 17.806 19.000 -0.029 0.000 0.826 137 A HN 0.523 nan 8.150 nan 0.000 0.447 138 A N -1.291 121.519 122.820 -0.016 0.000 1.902 138 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 138 A C 2.315 179.925 177.584 0.043 0.000 1.181 138 A CA 1.673 53.718 52.037 0.013 0.000 0.623 138 A CB -1.290 17.719 19.000 0.014 0.000 0.818 138 A HN 0.613 nan 8.150 nan 0.000 0.443 139 C N -1.203 118.122 119.300 0.042 0.000 2.422 139 C HA -0.040 4.420 4.460 -0.000 0.000 0.279 139 C C 2.732 177.869 174.990 0.245 0.000 1.305 139 C CA 1.131 60.229 59.018 0.132 0.000 1.757 139 C CB -1.088 26.735 27.740 0.137 0.000 1.962 139 C HN 0.462 nan 8.230 nan 0.000 0.499 140 V N 0.869 120.793 119.914 0.017 0.000 2.591 140 V HA -0.082 4.038 4.120 -0.000 0.000 0.249 140 V C 2.577 178.797 176.094 0.210 0.000 1.053 140 V CA 1.856 64.146 62.300 -0.016 0.000 1.068 140 V CB -1.100 30.372 31.823 -0.586 0.000 0.689 140 V HN 0.572 nan 8.190 nan 0.000 0.462 141 A N 0.489 123.368 122.820 0.099 0.000 1.841 141 A HA -0.035 4.285 4.320 -0.000 0.000 0.214 141 A C 1.742 179.401 177.584 0.126 0.000 1.195 141 A CA 1.303 53.399 52.037 0.097 0.000 0.611 141 A CB -0.516 18.514 19.000 0.050 0.000 0.835 141 A HN 0.508 nan 8.150 nan 0.000 0.443 142 L N 0.372 121.666 121.223 0.118 0.000 2.862 142 L HA 0.127 4.467 4.340 -0.000 0.000 0.240 142 L C -0.193 176.755 176.870 0.132 0.000 1.283 142 L CA -0.260 54.642 54.840 0.102 0.000 1.117 142 L CB -1.410 40.694 42.059 0.074 0.000 1.444 142 L HN 0.406 nan 8.230 nan 0.000 0.456 143 N N 1.237 120.056 118.700 0.199 0.000 2.745 143 N HA -0.164 4.576 4.740 -0.000 0.000 0.271 143 N C -0.379 175.195 175.510 0.108 0.000 0.960 143 N CA 0.440 53.602 53.050 0.187 0.000 0.833 143 N CB -0.468 38.055 38.487 0.059 0.000 0.919 143 N HN 0.388 nan 8.380 nan 0.000 0.566 144 T N 0.833 115.503 114.554 0.194 0.000 2.792 144 T HA 0.360 4.710 4.350 -0.000 0.000 0.280 144 T C -2.322 172.490 174.700 0.187 0.000 0.990 144 T CA -1.182 60.992 62.100 0.124 0.000 0.960 144 T CB 2.109 71.041 68.868 0.108 0.000 0.939 144 T HN -0.066 nan 8.240 nan 0.000 0.439 145 P HA 0.241 nan 4.420 nan 0.000 0.267 145 P C -1.085 176.321 177.300 0.177 0.000 1.200 145 P CA -0.550 62.614 63.100 0.107 0.000 0.772 145 P CB 0.444 32.151 31.700 0.011 0.000 0.855 146 L N 3.890 125.254 121.223 0.234 0.000 2.409 146 L HA 0.518 4.858 4.340 -0.000 0.000 0.272 146 L C -1.328 175.622 176.870 0.133 0.000 0.980 146 L CA -0.224 54.717 54.840 0.168 0.000 0.826 146 L CB 1.197 43.360 42.059 0.174 0.000 1.268 146 L HN 0.226 nan 8.230 nan 0.000 0.407 147 I N 4.474 125.095 120.570 0.085 0.000 2.371 147 I HA 0.306 4.476 4.170 -0.000 0.000 0.282 147 I C -0.045 176.105 176.117 0.055 0.000 1.031 147 I CA -0.217 61.124 61.300 0.069 0.000 1.180 147 I CB 1.571 39.599 38.000 0.046 0.000 1.336 147 I HN 0.621 nan 8.210 nan 0.000 0.467 148 T N 4.947 119.541 114.554 0.066 0.000 2.895 148 T HA 0.866 5.216 4.350 -0.000 0.000 0.283 148 T C -0.545 174.193 174.700 0.062 0.000 1.014 148 T CA -0.325 61.800 62.100 0.042 0.000 1.037 148 T CB 1.343 70.221 68.868 0.016 0.000 1.006 148 T HN 0.681 nan 8.240 nan 0.000 0.468 149 A N 2.481 125.325 122.820 0.040 0.000 2.594 149 A HA 0.892 5.212 4.320 -0.000 0.000 0.291 149 A C -0.637 176.967 177.584 0.033 0.000 1.105 149 A CA -0.615 51.455 52.037 0.055 0.000 0.694 149 A CB 1.536 20.573 19.000 0.060 0.000 1.291 149 A HN 1.367 nan 8.150 nan 0.000 0.410 150 S N -0.850 114.875 115.700 0.041 0.000 2.570 150 S HA 0.918 5.388 4.470 -0.000 0.000 0.270 150 S C -0.729 173.887 174.600 0.026 0.000 1.149 150 S CA -0.134 58.077 58.200 0.019 0.000 0.837 150 S CB 1.509 64.708 63.200 -0.001 0.000 1.124 150 S HN 2.473 nan 8.310 nan 0.000 0.465 151 A N 0.858 123.684 122.820 0.011 0.000 2.488 151 A HA 0.802 5.122 4.320 -0.000 0.000 0.298 151 A C -1.402 176.174 177.584 -0.012 0.000 1.044 151 A CA -0.789 51.253 52.037 0.007 0.000 0.693 151 A CB 1.617 20.627 19.000 0.017 0.000 1.272 151 A HN 1.478 nan 8.150 nan 0.000 0.402 152 V N 2.110 122.012 119.914 -0.020 0.000 2.612 152 V HA 0.688 4.808 4.120 -0.000 0.000 0.301 152 V C 1.003 177.081 176.094 -0.026 0.000 1.059 152 V CA 0.294 62.580 62.300 -0.024 0.000 0.886 152 V CB 0.655 32.468 31.823 -0.017 0.000 1.007 152 V HN 2.508 nan 8.190 nan 0.000 0.426 153 G N 4.191 112.962 108.800 -0.048 0.000 2.677 153 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.321 153 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.321 153 G C 0.267 175.064 174.900 -0.172 0.000 1.181 153 G CA 1.403 46.469 45.100 -0.057 0.000 0.965 153 G HN 0.735 nan 8.290 nan 0.000 0.548 154 F N 3.407 123.300 119.950 -0.095 0.000 2.661 154 F HA 0.515 5.042 4.527 -0.000 0.000 0.306 154 F C 1.499 177.161 175.800 -0.231 0.000 1.094 154 F CA 0.422 58.331 58.000 -0.153 0.000 1.254 154 F CB 1.119 40.014 39.000 -0.176 0.000 1.040 154 F HN 0.599 nan 8.300 nan 0.000 0.562 155 G N -0.253 108.533 108.800 -0.024 0.000 2.452 155 G HA2 0.571 4.531 3.960 -0.000 0.000 0.324 155 G HA3 0.571 4.531 3.960 -0.000 0.000 0.324 155 G C -0.688 174.190 174.900 -0.037 0.000 1.214 155 G CA -0.721 44.325 45.100 -0.090 0.000 0.947 155 G HN 0.191 nan 8.290 nan 0.000 0.478 156 G N -0.490 108.304 108.800 -0.010 0.000 2.519 156 G HA2 0.620 4.580 3.960 -0.000 0.000 0.307 156 G HA3 0.620 4.580 3.960 -0.000 0.000 0.307 156 G C -1.267 173.686 174.900 0.088 0.000 1.266 156 G CA -0.536 44.609 45.100 0.075 0.000 0.970 156 G HN 0.654 nan 8.290 nan 0.000 0.481 157 Q N -0.226 119.633 119.800 0.098 0.000 2.305 157 Q HA 0.616 4.956 4.340 -0.000 0.000 0.271 157 Q C -1.916 174.159 176.000 0.125 0.000 1.046 157 Q CA -0.735 55.132 55.803 0.107 0.000 0.798 157 Q CB 2.573 31.348 28.738 0.061 0.000 1.286 157 Q HN 0.496 nan 8.270 nan 0.000 0.435 158 L N 3.569 124.882 121.223 0.149 0.000 2.388 158 L HA 0.784 5.124 4.340 -0.000 0.000 0.264 158 L C -1.791 175.150 176.870 0.118 0.000 0.998 158 L CA -0.457 54.461 54.840 0.130 0.000 0.817 158 L CB 2.263 44.406 42.059 0.141 0.000 1.338 158 L HN 0.900 nan 8.230 nan 0.000 0.414 159 M N 3.879 123.543 119.600 0.108 0.000 2.325 159 M HA 0.559 5.039 4.480 -0.000 0.000 0.285 159 M C -2.033 174.333 176.300 0.109 0.000 1.119 159 M CA -0.490 54.876 55.300 0.110 0.000 0.959 159 M CB 1.968 34.649 32.600 0.135 0.000 1.737 159 M HN 0.313 nan 8.290 nan 0.000 0.486 160 V N 5.918 125.892 119.914 0.099 0.000 2.357 160 V HA 0.516 4.636 4.120 -0.000 0.000 0.284 160 V C -0.725 175.456 176.094 0.146 0.000 1.018 160 V CA -0.525 61.836 62.300 0.103 0.000 0.841 160 V CB 1.466 33.326 31.823 0.061 0.000 0.991 160 V HN 0.732 nan 8.190 nan 0.000 0.437 161 L N 5.272 126.626 121.223 0.218 0.000 2.316 161 L HA 0.592 4.932 4.340 -0.000 0.000 0.280 161 L C 0.407 177.526 176.870 0.415 0.000 1.006 161 L CA -0.382 54.687 54.840 0.382 0.000 0.836 161 L CB 1.924 44.251 42.059 0.446 0.000 1.221 161 L HN 0.743 nan 8.230 nan 0.000 0.418 162 T N -0.606 114.014 114.554 0.111 0.000 2.875 162 T HA 0.391 4.741 4.350 -0.000 0.000 0.284 162 T C -1.933 172.122 174.700 -1.075 0.000 0.995 162 T CA -2.008 59.915 62.100 -0.296 0.000 1.060 162 T CB 1.903 70.662 68.868 -0.183 0.000 0.967 162 T HN 0.213 nan 8.240 nan 0.000 0.476 163 P HA -0.248 nan 4.420 nan 0.000 0.230 163 P C -1.239 175.108 177.300 -1.587 0.000 1.124 163 P CA 2.219 64.427 63.100 -1.487 0.000 0.985 163 P CB -1.065 30.274 31.700 -0.601 0.000 0.774 164 P HA -0.162 nan 4.420 nan 0.000 0.222 164 P C -0.136 177.047 177.300 -0.195 0.000 1.147 164 P CA 1.349 64.209 63.100 -0.400 0.000 0.790 164 P CB -0.618 30.961 31.700 -0.201 0.000 0.780 165 W N -0.455 120.856 121.300 0.018 0.000 4.849 165 W HA -0.190 4.470 4.660 0.000 0.000 0.358 165 W C 1.039 177.570 176.519 0.019 0.000 1.331 165 W CA -0.002 57.357 57.345 0.023 0.000 0.844 165 W CB -2.937 26.538 29.460 0.026 0.000 2.434 165 W HN 0.137 nan 8.180 nan 0.000 1.458 166 E N 0.138 120.433 120.200 0.159 0.000 2.114 166 E HA -0.278 4.072 4.350 -0.000 0.000 0.199 166 E C 1.507 178.175 176.600 0.113 0.000 1.008 166 E CA 1.716 58.177 56.400 0.103 0.000 0.810 166 E CB -0.198 29.532 29.700 0.050 0.000 0.739 166 E HN 0.360 nan 8.360 nan 0.000 0.456 167 Q N -0.698 119.183 119.800 0.135 0.000 2.201 167 Q HA 0.265 4.605 4.340 -0.000 0.000 0.236 167 Q C -0.087 175.981 176.000 0.113 0.000 0.857 167 Q CA 0.395 56.262 55.803 0.106 0.000 1.025 167 Q CB 1.314 30.105 28.738 0.088 0.000 1.124 167 Q HN 0.330 nan 8.270 nan 0.000 0.473 168 G N -0.328 108.559 108.800 0.144 0.000 2.760 168 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.246 168 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.246 168 G C 0.170 175.104 174.900 0.057 0.000 1.359 168 G CA -0.661 44.492 45.100 0.089 0.000 0.861 168 G HN 0.667 nan 8.290 nan 0.000 0.541 169 C N -3.215 116.049 119.300 -0.060 0.000 2.924 169 C HA 0.829 5.289 4.460 -0.000 0.000 0.399 169 C C 1.565 176.547 174.990 -0.014 0.000 1.795 169 C CA -0.029 58.908 59.018 -0.135 0.000 1.685 169 C CB 0.579 28.114 27.740 -0.341 0.000 2.218 169 C HN 1.062 nan 8.230 nan 0.000 0.474 170 Y N 0.921 121.172 120.300 -0.082 0.000 2.200 170 Y HA -0.020 4.530 4.550 -0.000 0.000 0.290 170 Y C 2.803 178.729 175.900 0.043 0.000 1.137 170 Y CA 2.438 60.535 58.100 -0.004 0.000 1.163 170 Y CB -0.352 38.101 38.460 -0.011 0.000 0.988 170 Y HN 0.731 nan 8.280 nan 0.000 0.518 171 R N -0.458 120.130 120.500 0.147 0.000 2.241 171 R HA -0.130 4.210 4.340 -0.000 0.000 0.224 171 R C 1.880 178.193 176.300 0.022 0.000 1.101 171 R CA 1.356 57.514 56.100 0.097 0.000 0.995 171 R CB -1.288 29.037 30.300 0.041 0.000 0.870 171 R HN 0.441 nan 8.270 nan 0.000 0.463 172 C N -0.606 118.687 119.300 -0.011 0.000 2.539 172 C HA 0.226 4.686 4.460 -0.000 0.000 0.271 172 C C 1.701 176.676 174.990 -0.025 0.000 1.412 172 C CA 0.150 59.155 59.018 -0.020 0.000 1.729 172 C CB -0.994 26.735 27.740 -0.019 0.000 1.739 172 C HN 0.604 nan 8.230 nan 0.000 0.570 173 L N -2.339 118.858 121.223 -0.042 0.000 2.993 173 L HA 0.447 4.787 4.340 -0.000 0.000 0.264 173 L C -0.211 176.720 176.870 0.101 0.000 1.154 173 L CA 0.294 55.113 54.840 -0.036 0.000 0.972 173 L CB 0.278 42.242 42.059 -0.157 0.000 1.373 173 L HN 0.415 nan 8.230 nan 0.000 0.564 174 W N 0.620 121.817 121.300 -0.173 0.000 2.725 174 W HA 0.276 4.936 4.660 -0.000 0.000 0.305 174 W C -2.591 173.922 176.519 -0.010 0.000 1.045 174 W CA -1.083 56.208 57.345 -0.090 0.000 1.202 174 W CB 1.614 31.011 29.460 -0.105 0.000 1.083 174 W HN -0.142 nan 8.180 nan 0.000 0.343 175 P HA -0.098 nan 4.420 nan 0.000 0.217 175 P C 0.252 177.459 177.300 -0.155 0.000 1.151 175 P CA 1.493 64.499 63.100 -0.157 0.000 0.828 175 P CB 0.612 32.198 31.700 -0.190 0.000 0.788 176 D N -1.199 118.977 120.400 -0.374 0.000 2.372 176 D HA 0.061 4.701 4.640 -0.000 0.000 0.243 176 D C 0.905 177.287 176.300 0.136 0.000 1.297 176 D CA 0.376 54.271 54.000 -0.175 0.000 0.958 176 D CB -0.007 40.624 40.800 -0.280 0.000 1.114 176 D HN -0.163 nan 8.370 nan 0.000 0.496 177 N N -0.383 118.424 118.700 0.180 0.000 2.299 177 N HA 0.048 4.788 4.740 -0.000 0.000 0.246 177 N C -1.435 174.209 175.510 0.223 0.000 1.254 177 N CA -0.136 53.044 53.050 0.217 0.000 0.879 177 N CB 0.330 38.885 38.487 0.113 0.000 1.214 177 N HN 0.429 nan 8.380 nan 0.000 0.510 178 Q N -0.562 119.427 119.800 0.315 0.000 2.377 178 Q HA 0.490 4.830 4.340 -0.000 0.000 0.271 178 Q C -0.591 175.628 176.000 0.365 0.000 1.077 178 Q CA -0.894 55.063 55.803 0.257 0.000 0.820 178 Q CB 1.570 30.412 28.738 0.174 0.000 1.347 178 Q HN -0.125 nan 8.270 nan 0.000 0.444 179 E N 1.670 121.987 120.200 0.194 0.000 2.438 179 E HA 0.146 4.496 4.350 -0.000 0.000 0.261 179 E C -2.035 174.687 176.600 0.203 0.000 1.103 179 E CA -1.202 55.267 56.400 0.116 0.000 0.959 179 E CB -0.261 29.468 29.700 0.049 0.000 0.958 179 E HN 0.504 nan 8.360 nan 0.000 0.447 180 P HA 0.175 nan 4.420 nan 0.000 0.306 180 P C -0.154 177.208 177.300 0.104 0.000 1.309 180 P CA -0.484 62.719 63.100 0.173 0.000 0.759 180 P CB 0.470 32.140 31.700 -0.051 0.000 1.314 181 E N -0.061 120.200 120.200 0.102 0.000 2.357 181 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 181 E C 0.544 177.163 176.600 0.032 0.000 1.177 181 E CA 0.069 56.506 56.400 0.063 0.000 0.998 181 E CB -0.441 29.296 29.700 0.060 0.000 1.106 181 E HN 0.305 nan 8.360 nan 0.000 0.470 182 R N 0.464 120.973 120.500 0.015 0.000 2.788 182 R HA 0.111 4.451 4.340 -0.000 0.000 0.264 182 R C 0.997 177.298 176.300 0.001 0.000 1.267 182 R CA -0.010 56.087 56.100 -0.004 0.000 1.213 182 R CB -0.168 30.113 30.300 -0.032 0.000 1.256 182 R HN -0.040 nan 8.270 nan 0.000 0.556 183 N N -0.091 118.616 118.700 0.013 0.000 2.388 183 N HA -0.061 4.679 4.740 -0.000 0.000 0.176 183 N C 1.026 176.543 175.510 0.012 0.000 1.062 183 N CA 0.212 53.271 53.050 0.014 0.000 0.895 183 N CB 0.116 38.617 38.487 0.023 0.000 1.018 183 N HN 0.357 nan 8.380 nan 0.000 0.456 184 C N 1.159 120.467 119.300 0.012 0.000 2.541 184 C HA 0.184 4.644 4.460 -0.000 0.000 0.282 184 C C 2.684 177.681 174.990 0.010 0.000 1.263 184 C CA 0.504 59.528 59.018 0.011 0.000 1.709 184 C CB -0.860 26.887 27.740 0.011 0.000 2.097 184 C HN 0.436 nan 8.230 nan 0.000 0.480 185 R N -0.036 120.471 120.500 0.011 0.000 2.139 185 R HA -0.129 4.211 4.340 -0.000 0.000 0.243 185 R C 1.397 177.704 176.300 0.012 0.000 1.145 185 R CA 1.727 57.837 56.100 0.016 0.000 0.976 185 R CB -0.909 29.402 30.300 0.019 0.000 0.866 185 R HN 0.561 nan 8.270 nan 0.000 0.449 186 T N 1.070 115.627 114.554 0.005 0.000 4.030 186 T HA -0.028 4.322 4.350 -0.000 0.000 0.262 186 T C 1.165 175.865 174.700 -0.001 0.000 1.117 186 T CA 0.537 62.636 62.100 -0.001 0.000 0.990 186 T CB -0.190 68.676 68.868 -0.002 0.000 1.100 186 T HN 0.298 nan 8.240 nan 0.000 0.614 187 A N 0.350 123.171 122.820 0.002 0.000 2.119 187 A HA 0.571 4.891 4.320 -0.000 0.000 0.216 187 A C 1.444 179.025 177.584 -0.005 0.000 1.152 187 A CA 0.697 52.735 52.037 0.002 0.000 0.708 187 A CB 0.021 19.026 19.000 0.008 0.000 0.805 187 A HN 0.711 nan 8.150 nan 0.000 0.460 188 G N -2.635 106.158 108.800 -0.012 0.000 2.360 188 G HA2 0.440 4.400 3.960 -0.000 0.000 0.276 188 G HA3 0.440 4.400 3.960 -0.000 0.000 0.276 188 G C -1.396 173.475 174.900 -0.047 0.000 1.256 188 G CA 0.256 45.340 45.100 -0.026 0.000 0.890 188 G HN 1.110 nan 8.290 nan 0.000 0.486 189 V N -0.919 118.949 119.914 -0.077 0.000 3.098 189 V HA 0.592 4.712 4.120 -0.000 0.000 0.294 189 V C -0.979 175.007 176.094 -0.181 0.000 1.351 189 V CA -0.637 61.590 62.300 -0.122 0.000 0.999 189 V CB 1.953 33.732 31.823 -0.073 0.000 1.104 189 V HN 1.069 nan 8.190 nan 0.000 0.438 190 V N 6.089 125.820 119.914 -0.305 0.000 2.455 190 V HA 0.372 4.492 4.120 -0.000 0.000 0.273 190 V C 1.665 177.657 176.094 -0.170 0.000 1.045 190 V CA 1.053 63.145 62.300 -0.347 0.000 0.976 190 V CB 0.680 32.102 31.823 -0.669 0.000 0.993 190 V HN 1.172 nan 8.190 nan 0.000 0.475 191 G N 6.913 115.648 108.800 -0.107 0.000 2.672 191 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 191 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 191 G C -0.416 174.473 174.900 -0.018 0.000 1.238 191 G CA 1.334 46.406 45.100 -0.046 0.000 0.791 191 G HN 0.702 nan 8.290 nan 0.000 0.606 192 P HA -0.054 nan 4.420 nan 0.000 0.217 192 P C 2.120 179.468 177.300 0.081 0.000 1.148 192 P CA 0.983 64.109 63.100 0.042 0.000 0.828 192 P CB -0.101 31.635 31.700 0.059 0.000 0.783 193 V N -0.418 119.535 119.914 0.066 0.000 2.261 193 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 193 V C 2.369 178.531 176.094 0.113 0.000 1.047 193 V CA 1.955 64.343 62.300 0.146 0.000 1.015 193 V CB -1.263 30.571 31.823 0.019 0.000 0.642 193 V HN 0.016 nan 8.190 nan 0.000 0.446 194 V N 0.708 120.646 119.914 0.041 0.000 2.626 194 V HA -0.086 4.034 4.120 -0.000 0.000 0.252 194 V C 2.348 178.469 176.094 0.044 0.000 1.067 194 V CA 2.087 64.411 62.300 0.040 0.000 1.081 194 V CB -0.495 31.335 31.823 0.012 0.000 0.686 194 V HN 0.567 nan 8.190 nan 0.000 0.468 195 G N -0.419 108.405 108.800 0.039 0.000 2.433 195 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 195 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 195 G C 1.672 176.590 174.900 0.030 0.000 1.186 195 G CA 1.225 46.346 45.100 0.035 0.000 0.779 195 G HN 0.411 nan 8.290 nan 0.000 0.543 196 V N 0.544 120.482 119.914 0.039 0.000 2.324 196 V HA -0.243 3.877 4.120 -0.000 0.000 0.250 196 V C 2.841 178.954 176.094 0.031 0.000 1.060 196 V CA 2.241 64.548 62.300 0.011 0.000 1.042 196 V CB -0.395 31.421 31.823 -0.012 0.000 0.650 196 V HN 0.303 nan 8.190 nan 0.000 0.450 197 M N 0.668 120.315 119.600 0.078 0.000 2.086 197 M HA -0.036 4.444 4.480 -0.000 0.000 0.261 197 M C 2.104 178.431 176.300 0.044 0.000 1.067 197 M CA 2.075 57.429 55.300 0.091 0.000 1.116 197 M CB -1.330 31.334 32.600 0.107 0.000 1.348 197 M HN 0.337 nan 8.290 nan 0.000 0.407 198 G N -2.008 106.810 108.800 0.030 0.000 2.402 198 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 198 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 198 G C 1.533 176.431 174.900 -0.003 0.000 1.162 198 G CA 1.405 46.517 45.100 0.020 0.000 0.777 198 G HN 0.439 nan 8.290 nan 0.000 0.539 199 T N 1.208 115.739 114.554 -0.038 0.000 2.759 199 T HA -0.031 4.319 4.350 -0.000 0.000 0.269 199 T C 2.369 176.972 174.700 -0.161 0.000 1.042 199 T CA 0.757 62.765 62.100 -0.154 0.000 1.140 199 T CB -0.179 68.528 68.868 -0.268 0.000 0.864 199 T HN 0.129 nan 8.240 nan 0.000 0.455 200 L N 0.647 121.808 121.223 -0.103 0.000 2.141 200 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 200 L C 2.810 179.645 176.870 -0.060 0.000 1.094 200 L CA 1.170 55.950 54.840 -0.099 0.000 0.763 200 L CB -0.494 41.522 42.059 -0.072 0.000 0.908 200 L HN 0.355 nan 8.230 nan 0.000 0.437 201 Q N -0.371 119.414 119.800 -0.024 0.000 2.170 201 Q HA -0.191 4.149 4.340 -0.000 0.000 0.203 201 Q C 2.401 178.393 176.000 -0.013 0.000 0.976 201 Q CA 1.514 57.314 55.803 -0.005 0.000 0.858 201 Q CB -0.182 28.564 28.738 0.013 0.000 0.907 201 Q HN 0.563 nan 8.270 nan 0.000 0.433 202 A N 0.990 123.796 122.820 -0.023 0.000 1.873 202 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 202 A C 2.052 179.615 177.584 -0.036 0.000 1.186 202 A CA 1.076 53.106 52.037 -0.011 0.000 0.616 202 A CB -0.649 18.360 19.000 0.015 0.000 0.823 202 A HN 0.348 nan 8.150 nan 0.000 0.442 203 L N 0.142 121.318 121.223 -0.079 0.000 1.990 203 L HA -0.193 4.147 4.340 -0.000 0.000 0.213 203 L C 2.114 178.948 176.870 -0.060 0.000 1.072 203 L CA 2.563 57.351 54.840 -0.085 0.000 0.755 203 L CB -0.752 41.232 42.059 -0.125 0.000 0.889 203 L HN 0.388 nan 8.230 nan 0.000 0.432 204 E N 0.030 120.198 120.200 -0.053 0.000 2.153 204 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 204 E C 2.176 178.762 176.600 -0.023 0.000 0.988 204 E CA 1.270 57.648 56.400 -0.036 0.000 0.811 204 E CB -0.494 29.192 29.700 -0.023 0.000 0.746 204 E HN 0.679 nan 8.360 nan 0.000 0.466 205 A N 0.856 123.666 122.820 -0.016 0.000 1.968 205 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 205 A C 2.288 179.861 177.584 -0.018 0.000 1.169 205 A CA 0.536 52.568 52.037 -0.009 0.000 0.638 205 A CB -0.397 18.603 19.000 0.000 0.000 0.812 205 A HN 0.131 nan 8.150 nan 0.000 0.446 206 I N -0.523 120.033 120.570 -0.023 0.000 2.163 206 I HA -0.260 3.910 4.170 -0.000 0.000 0.240 206 I C 2.422 178.519 176.117 -0.034 0.000 1.081 206 I CA 1.591 62.874 61.300 -0.028 0.000 1.353 206 I CB -0.224 37.759 38.000 -0.028 0.000 1.054 206 I HN 0.260 nan 8.210 nan 0.000 0.407 207 K N 0.243 120.621 120.400 -0.036 0.000 2.097 207 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 207 K C 1.976 178.556 176.600 -0.034 0.000 1.049 207 K CA 1.216 57.481 56.287 -0.037 0.000 0.933 207 K CB -0.197 32.278 32.500 -0.042 0.000 0.717 207 K HN 0.081 nan 8.250 nan 0.000 0.442 208 L N 0.807 122.012 121.223 -0.030 0.000 2.017 208 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 208 L C 1.945 178.797 176.870 -0.031 0.000 1.073 208 L CA 1.572 56.394 54.840 -0.029 0.000 0.745 208 L CB -0.336 41.710 42.059 -0.022 0.000 0.894 208 L HN 0.153 nan 8.230 nan 0.000 0.432 209 L N -1.291 119.914 121.223 -0.030 0.000 2.056 209 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 209 L C 2.094 178.943 176.870 -0.036 0.000 1.078 209 L CA 1.317 56.138 54.840 -0.032 0.000 0.749 209 L CB -0.677 41.362 42.059 -0.032 0.000 0.901 209 L HN 0.398 nan 8.230 nan 0.000 0.433 210 S N 0.087 115.765 115.700 -0.037 0.000 2.803 210 S HA 0.137 4.607 4.470 -0.000 0.000 0.228 210 S C 1.375 175.955 174.600 -0.033 0.000 0.953 210 S CA 0.131 58.309 58.200 -0.038 0.000 0.983 210 S CB -0.473 62.702 63.200 -0.040 0.000 0.784 210 S HN 0.519 nan 8.310 nan 0.000 0.498 211 G N 1.749 110.529 108.800 -0.033 0.000 2.379 211 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.297 211 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.297 211 G C 0.026 174.908 174.900 -0.031 0.000 1.004 211 G CA 0.312 45.392 45.100 -0.032 0.000 0.921 211 G HN 0.555 nan 8.290 nan 0.000 0.511 212 I N -0.177 120.374 120.570 -0.032 0.000 2.532 212 I HA 0.215 4.385 4.170 -0.000 0.000 0.292 212 I C 0.843 176.941 176.117 -0.032 0.000 1.014 212 I CA -0.991 60.290 61.300 -0.031 0.000 1.340 212 I CB 0.999 38.979 38.000 -0.034 0.000 1.422 212 I HN 0.211 nan 8.210 nan 0.000 0.528 213 E N 3.772 123.954 120.200 -0.030 0.000 2.029 213 E HA 0.258 4.608 4.350 -0.000 0.000 0.276 213 E C -0.733 175.848 176.600 -0.031 0.000 1.163 213 E CA 0.171 56.553 56.400 -0.029 0.000 0.909 213 E CB 0.420 30.105 29.700 -0.026 0.000 1.046 213 E HN 0.451 nan 8.360 nan 0.000 0.406 214 T N 3.650 118.185 114.554 -0.031 0.000 2.971 214 T HA 0.311 4.661 4.350 -0.000 0.000 0.304 214 T C -2.242 172.443 174.700 -0.025 0.000 1.038 214 T CA -1.429 60.651 62.100 -0.033 0.000 1.007 214 T CB 1.414 70.258 68.868 -0.040 0.000 1.055 214 T HN 0.239 nan 8.240 nan 0.000 0.451 215 P HA 0.457 nan 4.420 nan 0.000 0.271 215 P C -0.964 176.335 177.300 -0.001 0.000 1.212 215 P CA -0.143 62.951 63.100 -0.011 0.000 0.788 215 P CB 0.350 32.042 31.700 -0.012 0.000 0.865 216 A N -0.183 122.645 122.820 0.014 0.000 2.564 216 A HA 0.626 4.946 4.320 -0.000 0.000 0.291 216 A C 0.374 177.988 177.584 0.050 0.000 1.102 216 A CA -0.141 51.917 52.037 0.034 0.000 0.660 216 A CB 0.721 19.741 19.000 0.033 0.000 1.283 216 A HN 1.020 nan 8.150 nan 0.000 0.430 217 G N -0.580 108.266 108.800 0.076 0.000 2.249 217 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.273 217 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.273 217 G C -0.150 174.786 174.900 0.061 0.000 1.036 217 G CA 0.988 46.136 45.100 0.081 0.000 0.824 217 G HN 0.892 nan 8.290 nan 0.000 0.504 218 E N -1.077 119.158 120.200 0.059 0.000 2.256 218 E HA 0.505 4.855 4.350 -0.000 0.000 0.268 218 E C -0.729 175.910 176.600 0.064 0.000 0.877 218 E CA -1.095 55.337 56.400 0.053 0.000 0.757 218 E CB 1.653 31.379 29.700 0.043 0.000 1.183 218 E HN 0.201 nan 8.360 nan 0.000 0.418 219 L N 4.163 125.424 121.223 0.063 0.000 2.260 219 L HA 0.369 4.709 4.340 -0.000 0.000 0.289 219 L C -0.774 176.156 176.870 0.099 0.000 1.057 219 L CA 0.049 54.933 54.840 0.073 0.000 0.811 219 L CB 0.471 42.560 42.059 0.050 0.000 1.184 219 L HN 0.419 nan 8.230 nan 0.000 0.429 220 R N 6.039 126.619 120.500 0.132 0.000 2.294 220 R HA 0.594 4.934 4.340 -0.000 0.000 0.319 220 R C -1.238 175.216 176.300 0.257 0.000 0.984 220 R CA -0.701 55.523 56.100 0.206 0.000 0.861 220 R CB 1.238 31.665 30.300 0.213 0.000 1.104 220 R HN 0.637 nan 8.270 nan 0.000 0.451 221 L N 3.586 124.965 121.223 0.261 0.000 2.334 221 L HA 0.540 4.880 4.340 -0.000 0.000 0.276 221 L C -0.793 176.161 176.870 0.140 0.000 1.014 221 L CA -0.891 54.052 54.840 0.171 0.000 0.815 221 L CB 1.277 43.385 42.059 0.081 0.000 1.268 221 L HN 0.433 nan 8.230 nan 0.000 0.428 222 F N 2.282 122.044 119.950 -0.313 0.000 2.507 222 F HA 0.414 4.941 4.527 -0.000 0.000 0.325 222 F C -0.679 174.834 175.800 -0.479 0.000 1.116 222 F CA -1.162 56.327 58.000 -0.852 0.000 0.930 222 F CB 1.541 39.658 39.000 -1.472 0.000 1.146 222 F HN 0.343 nan 8.300 nan 0.000 0.447 223 D N 3.664 123.461 120.400 -1.004 0.000 2.454 223 D HA 0.318 4.958 4.640 -0.000 0.000 0.225 223 D C 1.047 176.616 176.300 -1.219 0.000 1.081 223 D CA -0.088 53.421 54.000 -0.819 0.000 0.864 223 D CB 1.489 42.038 40.800 -0.418 0.000 1.040 223 D HN 0.761 nan 8.370 nan 0.000 0.517 224 G N 3.492 111.625 108.800 -1.111 0.000 2.471 224 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.219 224 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.219 224 G C 1.506 176.286 174.900 -0.200 0.000 1.125 224 G CA 0.345 45.039 45.100 -0.676 0.000 0.775 224 G HN 0.345 nan 8.290 nan 0.000 0.548 225 K N 1.039 121.260 120.400 -0.299 0.000 2.025 225 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 225 K C 2.813 179.248 176.600 -0.276 0.000 1.049 225 K CA 1.569 57.591 56.287 -0.443 0.000 0.933 225 K CB -0.278 31.896 32.500 -0.544 0.000 0.714 225 K HN 0.481 nan 8.250 nan 0.000 0.438 226 S N -0.703 114.846 115.700 -0.251 0.000 2.524 226 S HA 0.068 4.538 4.470 -0.000 0.000 0.215 226 S C 0.496 175.032 174.600 -0.106 0.000 0.986 226 S CA 0.148 58.254 58.200 -0.157 0.000 0.911 226 S CB 0.329 63.448 63.200 -0.136 0.000 0.805 226 S HN 0.126 nan 8.310 nan 0.000 0.501 227 S N 1.226 116.824 115.700 -0.171 0.000 3.698 227 S HA -0.098 4.372 4.470 -0.000 0.000 0.338 227 S C -0.509 174.150 174.600 0.098 0.000 1.089 227 S CA 0.550 58.757 58.200 0.012 0.000 0.991 227 S CB -1.229 62.048 63.200 0.127 0.000 0.909 227 S HN 0.716 nan 8.310 nan 0.000 0.485 228 Q N -0.746 119.015 119.800 -0.065 0.000 2.345 228 Q HA 0.645 4.985 4.340 -0.000 0.000 0.268 228 Q C -0.281 175.715 176.000 -0.008 0.000 1.054 228 Q CA -0.238 55.592 55.803 0.045 0.000 0.835 228 Q CB 1.037 29.785 28.738 0.016 0.000 1.339 228 Q HN 0.471 nan 8.270 nan 0.000 0.447 229 W N 1.084 122.493 121.300 0.183 0.000 2.578 229 W HA 0.626 5.286 4.660 -0.000 0.000 0.346 229 W C 0.172 176.748 176.519 0.094 0.000 1.075 229 W CA -0.489 56.960 57.345 0.175 0.000 1.233 229 W CB 1.371 30.908 29.460 0.129 0.000 1.358 229 W HN 0.308 nan 8.180 nan 0.000 0.574 230 R N 0.876 121.570 120.500 0.323 0.000 2.740 230 R HA 0.692 5.032 4.340 -0.000 0.000 0.273 230 R C -1.257 175.152 176.300 0.183 0.000 0.998 230 R CA -1.059 55.155 56.100 0.190 0.000 0.900 230 R CB 2.297 32.664 30.300 0.111 0.000 1.223 230 R HN 0.288 nan 8.270 nan 0.000 0.466 231 S N 1.806 117.580 115.700 0.124 0.000 2.561 231 S HA 0.486 4.956 4.470 -0.000 0.000 0.303 231 S C -0.879 173.764 174.600 0.071 0.000 1.110 231 S CA -0.730 57.530 58.200 0.100 0.000 1.034 231 S CB 1.059 64.307 63.200 0.079 0.000 1.010 231 S HN 0.297 nan 8.310 nan 0.000 0.482 232 L N 2.841 124.103 121.223 0.065 0.000 2.305 232 L HA 0.604 4.944 4.340 -0.000 0.000 0.284 232 L C 0.452 177.347 176.870 0.042 0.000 1.013 232 L CA -0.814 54.055 54.840 0.048 0.000 0.819 232 L CB 1.349 43.433 42.059 0.043 0.000 1.227 232 L HN 0.746 nan 8.230 nan 0.000 0.417 233 A N 5.376 128.218 122.820 0.036 0.000 2.488 233 A HA 0.475 4.795 4.320 -0.000 0.000 0.249 233 A C -0.163 177.440 177.584 0.031 0.000 1.083 233 A CA 0.022 52.079 52.037 0.033 0.000 0.768 233 A CB 0.157 19.174 19.000 0.028 0.000 1.017 233 A HN 0.679 nan 8.150 nan 0.000 0.496 234 L N 2.097 123.341 121.223 0.034 0.000 2.376 234 L HA 0.845 5.185 4.340 -0.000 0.000 0.267 234 L C 0.501 177.391 176.870 0.034 0.000 1.035 234 L CA -0.941 53.918 54.840 0.031 0.000 0.800 234 L CB 1.444 43.525 42.059 0.036 0.000 1.290 234 L HN 0.975 nan 8.230 nan 0.000 0.462 235 R N 0.159 120.678 120.500 0.031 0.000 2.868 235 R HA 0.253 4.593 4.340 -0.000 0.000 0.262 235 R C -1.351 174.967 176.300 0.030 0.000 1.163 235 R CA -0.961 55.159 56.100 0.034 0.000 1.105 235 R CB 0.679 30.996 30.300 0.028 0.000 1.270 235 R HN 0.668 nan 8.270 nan 0.000 0.437 236 R N 2.147 122.671 120.500 0.041 0.000 2.474 236 R HA 0.090 4.430 4.340 -0.000 0.000 0.290 236 R C -0.379 175.933 176.300 0.020 0.000 0.918 236 R CA 0.760 56.881 56.100 0.036 0.000 1.130 236 R CB 0.089 30.422 30.300 0.054 0.000 0.881 236 R HN 0.605 nan 8.270 nan 0.000 0.416 237 A N 3.881 126.705 122.820 0.008 0.000 2.376 237 A HA 0.095 4.415 4.320 -0.000 0.000 0.298 237 A C 0.485 178.069 177.584 0.001 0.000 1.271 237 A CA -0.323 51.714 52.037 -0.000 0.000 0.926 237 A CB 0.637 19.630 19.000 -0.011 0.000 1.141 237 A HN 0.799 nan 8.150 nan 0.000 0.539 238 S N 2.808 118.510 115.700 0.004 0.000 2.946 238 S HA 0.341 4.811 4.470 -0.000 0.000 0.349 238 S C 1.313 175.912 174.600 -0.001 0.000 1.189 238 S CA 1.197 59.400 58.200 0.005 0.000 1.285 238 S CB -0.902 62.301 63.200 0.005 0.000 1.010 238 S HN 2.318 nan 8.310 nan 0.000 0.538 239 G N 3.113 111.913 108.800 0.000 0.000 2.155 239 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.135 239 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.135 239 G C 0.262 175.156 174.900 -0.010 0.000 1.023 239 G CA -0.321 44.776 45.100 -0.004 0.000 0.688 239 G HN 1.085 nan 8.290 nan 0.000 0.499 240 C N 1.580 120.874 119.300 -0.010 0.000 2.624 240 C HA 0.518 4.978 4.460 -0.000 0.000 0.397 240 C C 0.283 175.262 174.990 -0.020 0.000 1.331 240 C CA -0.941 58.066 59.018 -0.019 0.000 1.716 240 C CB 0.141 27.866 27.740 -0.025 0.000 2.452 240 C HN 0.346 nan 8.230 nan 0.000 0.586 241 P HA -0.113 nan 4.420 nan 0.000 0.229 241 P C 1.047 178.334 177.300 -0.022 0.000 1.147 241 P CA 1.101 64.191 63.100 -0.016 0.000 0.766 241 P CB 0.093 31.785 31.700 -0.014 0.000 0.775 242 V N -2.828 117.063 119.914 -0.038 0.000 2.840 242 V HA 0.061 4.181 4.120 -0.000 0.000 0.234 242 V C 0.907 176.960 176.094 -0.068 0.000 1.159 242 V CA 0.769 63.030 62.300 -0.065 0.000 1.194 242 V CB 0.004 31.762 31.823 -0.109 0.000 0.971 242 V HN -0.043 nan 8.190 nan 0.000 0.494 243 C N 1.699 120.956 119.300 -0.072 0.000 2.265 243 C HA 0.803 5.263 4.460 -0.000 0.000 0.332 243 C C 0.720 175.714 174.990 0.007 0.000 1.248 243 C CA 0.053 59.054 59.018 -0.028 0.000 1.727 243 C CB -0.841 26.883 27.740 -0.026 0.000 2.348 243 C HN 0.853 nan 8.230 nan 0.000 0.519 244 G N 0.000 108.817 108.800 0.028 0.000 5.446 244 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 244 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 244 G CA 0.000 45.115 45.100 0.026 0.000 0.502 244 G HN 0.000 nan 8.290 nan 0.000 0.925