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 1ixo_1_C DATA FIRST_RESID 2 DATA SEQUENCE AELLLGVNID HIATLRNARG TAYPDPVQAA FIAEQAGADG ITVHLREDRR DATA SEQUENCE HITDRDVRIL RQTLDTRMNL EMAVTEEMLA IAVETKPHFC CLVPEXXXXX DATA SEQUENCE XXEGGLDVAG QRDKMRDACK RLADAGIQVS LFIDADEEQI KAAAEVGAPF DATA SEQUENCE IEIHTGCYAD AKTDAEQAQE LARIAKAATF AASLGLKVNA GHGLTYHNVK DATA SEQUENCE AIAAIPEMHE LNIGHAIIGR AVMTGLKDAV AEMKRLMLEA RG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.578 177.584 -0.009 0.000 1.274 2 A CA 0.000 52.044 52.037 0.011 0.000 0.836 2 A CB 0.000 19.009 19.000 0.016 0.000 0.831 3 E N 0.199 120.384 120.200 -0.024 0.000 2.280 3 E HA 0.544 4.892 4.350 -0.002 0.000 0.264 3 E C -0.387 176.169 176.600 -0.073 0.000 1.064 3 E CA -0.576 55.802 56.400 -0.036 0.000 0.900 3 E CB 0.909 30.593 29.700 -0.028 0.000 1.123 3 E HN 0.639 nan 8.360 nan 0.000 0.418 4 L N 4.008 125.191 121.223 -0.067 0.000 2.559 4 L HA 0.042 4.381 4.340 -0.002 0.000 0.274 4 L C -0.488 176.318 176.870 -0.106 0.000 1.205 4 L CA 0.247 55.033 54.840 -0.090 0.000 0.907 4 L CB -0.070 41.956 42.059 -0.055 0.000 1.153 4 L HN 0.537 nan 8.230 nan 0.000 0.490 5 L N 5.703 126.827 121.223 -0.164 0.000 2.379 5 L HA 0.421 4.760 4.340 -0.002 0.000 0.269 5 L C -0.131 176.682 176.870 -0.096 0.000 1.084 5 L CA -0.542 54.216 54.840 -0.136 0.000 0.802 5 L CB 1.581 43.525 42.059 -0.192 0.000 1.175 5 L HN 0.535 nan 8.230 nan 0.000 0.448 6 L N 1.317 122.497 121.223 -0.072 0.000 2.325 6 L HA 0.624 4.963 4.340 -0.002 0.000 0.281 6 L C -0.295 176.538 176.870 -0.062 0.000 1.004 6 L CA -0.247 54.555 54.840 -0.063 0.000 0.823 6 L CB 1.611 43.639 42.059 -0.052 0.000 1.236 6 L HN 0.691 nan 8.230 nan 0.000 0.415 7 G N 4.537 113.294 108.800 -0.072 0.000 2.422 7 G HA2 0.515 4.474 3.960 -0.002 0.000 0.317 7 G HA3 0.515 4.474 3.960 -0.002 0.000 0.317 7 G C -1.002 173.852 174.900 -0.077 0.000 1.210 7 G CA -0.291 44.764 45.100 -0.075 0.000 0.930 7 G HN 0.381 nan 8.290 nan 0.000 0.468 8 V N 3.684 123.558 119.914 -0.067 0.000 2.383 8 V HA 0.233 4.351 4.120 -0.002 0.000 0.275 8 V C 0.071 176.114 176.094 -0.084 0.000 1.036 8 V CA -1.177 61.081 62.300 -0.070 0.000 0.889 8 V CB 1.364 33.159 31.823 -0.048 0.000 0.985 8 V HN 0.734 nan 8.190 nan 0.000 0.459 9 N N 5.071 123.704 118.700 -0.112 0.000 2.408 9 N HA 0.241 4.979 4.740 -0.002 0.000 0.257 9 N C 0.514 175.942 175.510 -0.137 0.000 1.064 9 N CA -0.357 52.610 53.050 -0.139 0.000 0.952 9 N CB 1.334 39.703 38.487 -0.196 0.000 1.093 9 N HN 0.773 nan 8.380 nan 0.000 0.490 10 I N -0.120 120.383 120.570 -0.112 0.000 3.904 10 I HA 0.213 4.382 4.170 -0.002 0.000 0.333 10 I C 0.361 176.407 176.117 -0.118 0.000 1.361 10 I CA -0.333 60.914 61.300 -0.089 0.000 1.116 10 I CB 0.176 38.148 38.000 -0.048 0.000 1.028 10 I HN 0.123 nan 8.210 nan 0.000 0.398 11 D N 2.048 122.315 120.400 -0.221 0.000 2.133 11 D HA -0.240 4.398 4.640 -0.002 0.000 0.192 11 D C 1.758 177.920 176.300 -0.230 0.000 1.001 11 D CA 1.854 55.608 54.000 -0.411 0.000 0.844 11 D CB -0.332 40.034 40.800 -0.722 0.000 0.944 11 D HN 0.506 nan 8.370 nan 0.000 0.447 12 H N -0.070 118.881 119.070 -0.199 0.000 2.543 12 H HA -0.012 4.543 4.556 -0.002 0.000 0.286 12 H C 2.027 177.338 175.328 -0.027 0.000 1.037 12 H CA 0.095 56.102 56.048 -0.069 0.000 1.250 12 H CB -0.105 29.685 29.762 0.047 0.000 1.373 12 H HN 0.199 nan 8.280 nan 0.000 0.580 13 I N 0.170 120.788 120.570 0.079 0.000 2.202 13 I HA -0.172 3.997 4.170 -0.002 0.000 0.242 13 I C 2.471 178.623 176.117 0.057 0.000 1.091 13 I CA 1.188 62.525 61.300 0.061 0.000 1.368 13 I CB -1.245 36.778 38.000 0.039 0.000 1.058 13 I HN 0.180 nan 8.210 nan 0.000 0.410 14 A N 0.613 123.458 122.820 0.043 0.000 2.015 14 A HA -0.192 4.127 4.320 -0.002 0.000 0.219 14 A C 2.391 180.031 177.584 0.093 0.000 1.163 14 A CA 2.115 54.191 52.037 0.065 0.000 0.646 14 A CB -0.998 18.053 19.000 0.084 0.000 0.806 14 A HN 0.543 nan 8.150 nan 0.000 0.448 15 T N -2.311 112.307 114.554 0.107 0.000 2.995 15 T HA -0.024 4.324 4.350 -0.002 0.000 0.269 15 T C 1.701 176.422 174.700 0.036 0.000 1.091 15 T CA 1.389 63.544 62.100 0.092 0.000 1.128 15 T CB -0.309 68.589 68.868 0.050 0.000 0.891 15 T HN 0.177 nan 8.240 nan 0.000 0.492 16 L N 0.498 121.745 121.223 0.039 0.000 2.068 16 L HA 0.283 4.622 4.340 -0.002 0.000 0.204 16 L C 3.018 179.902 176.870 0.024 0.000 1.076 16 L CA 1.270 56.131 54.840 0.036 0.000 0.753 16 L CB -0.460 41.632 42.059 0.056 0.000 0.910 16 L HN 0.196 nan 8.230 nan 0.000 0.439 17 R N -0.253 120.259 120.500 0.020 0.000 2.070 17 R HA -0.190 4.148 4.340 -0.002 0.000 0.232 17 R C 1.781 178.052 176.300 -0.048 0.000 1.138 17 R CA 2.082 58.165 56.100 -0.027 0.000 0.936 17 R CB -0.326 29.965 30.300 -0.015 0.000 0.839 17 R HN 0.343 nan 8.270 nan 0.000 0.429 18 N N 0.354 119.047 118.700 -0.012 0.000 2.585 18 N HA -0.097 4.642 4.740 -0.002 0.000 0.188 18 N C 0.864 176.361 175.510 -0.021 0.000 1.102 18 N CA 1.037 54.078 53.050 -0.015 0.000 0.920 18 N CB -0.002 38.493 38.487 0.012 0.000 0.963 18 N HN 0.343 nan 8.380 nan 0.000 0.447 19 A N -0.724 122.085 122.820 -0.019 0.000 2.238 19 A HA 0.206 4.525 4.320 -0.002 0.000 0.208 19 A C 1.944 179.512 177.584 -0.026 0.000 1.177 19 A CA 0.590 52.617 52.037 -0.016 0.000 0.804 19 A CB 0.105 19.102 19.000 -0.005 0.000 0.823 19 A HN 0.089 nan 8.150 nan 0.000 0.482 20 R N -2.929 117.541 120.500 -0.051 0.000 2.580 20 R HA 0.238 4.576 4.340 -0.002 0.000 0.285 20 R C 1.034 177.280 176.300 -0.089 0.000 0.947 20 R CA 1.009 57.069 56.100 -0.066 0.000 1.102 20 R CB 0.271 30.522 30.300 -0.082 0.000 1.696 20 R HN 0.696 nan 8.270 nan 0.000 0.506 21 G N 0.967 109.711 108.800 -0.094 0.000 2.155 21 G HA2 -0.346 3.612 3.960 -0.002 0.000 0.257 21 G HA3 -0.346 3.612 3.960 -0.002 0.000 0.257 21 G C 0.309 175.130 174.900 -0.132 0.000 0.983 21 G CA 0.938 45.984 45.100 -0.090 0.000 0.676 21 G HN 0.498 nan 8.290 nan 0.000 0.528 22 T N -2.939 111.474 114.554 -0.236 0.000 2.852 22 T HA 0.741 5.090 4.350 -0.002 0.000 0.281 22 T C 1.575 176.085 174.700 -0.317 0.000 0.993 22 T CA 0.400 62.284 62.100 -0.360 0.000 0.933 22 T CB 1.668 70.041 68.868 -0.826 0.000 1.187 22 T HN 1.174 nan 8.240 nan 0.000 0.559 23 A N -0.542 122.099 122.820 -0.298 0.000 2.169 23 A HA 0.335 4.654 4.320 -0.002 0.000 0.210 23 A C 0.378 177.926 177.584 -0.059 0.000 1.168 23 A CA -0.201 51.768 52.037 -0.112 0.000 0.813 23 A CB -0.650 18.351 19.000 0.001 0.000 0.861 23 A HN 0.816 nan 8.150 nan 0.000 0.481 24 Y N -0.643 119.670 120.300 0.021 0.000 2.387 24 Y HA 0.737 5.286 4.550 -0.003 0.000 0.330 24 Y C -2.909 173.005 175.900 0.022 0.000 1.133 24 Y CA -4.363 53.750 58.100 0.022 0.000 1.152 24 Y CB 0.407 38.878 38.460 0.018 0.000 1.215 24 Y HN -0.084 nan 8.280 nan 0.000 0.466 25 P HA 0.105 nan 4.420 nan 0.000 0.281 25 P C -1.083 176.286 177.300 0.115 0.000 1.249 25 P CA -0.225 62.988 63.100 0.188 0.000 0.810 25 P CB 1.600 33.382 31.700 0.137 0.000 1.008 26 D N 1.840 122.306 120.400 0.111 0.000 2.232 26 D HA 0.214 4.853 4.640 -0.002 0.000 0.242 26 D C -1.710 174.635 176.300 0.075 0.000 1.093 26 D CA -2.283 51.768 54.000 0.085 0.000 0.845 26 D CB 1.368 42.223 40.800 0.093 0.000 1.124 26 D HN 0.046 nan 8.370 nan 0.000 0.467 27 P HA -0.110 nan 4.420 nan 0.000 0.220 27 P C 1.492 178.812 177.300 0.033 0.000 1.148 27 P CA 0.456 63.578 63.100 0.035 0.000 0.803 27 P CB 0.479 32.191 31.700 0.020 0.000 0.782 28 V N -0.156 119.790 119.914 0.053 0.000 2.407 28 V HA -0.263 3.855 4.120 -0.002 0.000 0.248 28 V C 2.624 178.817 176.094 0.166 0.000 1.055 28 V CA 1.877 64.213 62.300 0.060 0.000 1.049 28 V CB -1.144 30.739 31.823 0.100 0.000 0.662 28 V HN 0.220 nan 8.190 nan 0.000 0.455 29 Q N 0.128 120.041 119.800 0.189 0.000 2.049 29 Q HA -0.143 4.195 4.340 -0.002 0.000 0.198 29 Q C 2.302 178.414 176.000 0.187 0.000 0.971 29 Q CA 1.670 57.615 55.803 0.237 0.000 0.833 29 Q CB -0.287 28.535 28.738 0.141 0.000 0.896 29 Q HN 0.579 nan 8.270 nan 0.000 0.434 30 A N 0.934 123.817 122.820 0.106 0.000 1.940 30 A HA -0.170 4.149 4.320 -0.002 0.000 0.219 30 A C 2.262 179.877 177.584 0.051 0.000 1.176 30 A CA 1.802 53.881 52.037 0.070 0.000 0.631 30 A CB -0.948 18.078 19.000 0.043 0.000 0.814 30 A HN 0.576 nan 8.150 nan 0.000 0.446 31 A N -1.311 121.516 122.820 0.012 0.000 1.898 31 A HA 0.021 4.340 4.320 -0.002 0.000 0.216 31 A C 1.992 179.538 177.584 -0.064 0.000 1.181 31 A CA 1.348 53.345 52.037 -0.067 0.000 0.620 31 A CB -0.712 18.191 19.000 -0.162 0.000 0.819 31 A HN 0.489 nan 8.150 nan 0.000 0.442 32 F N -0.024 119.929 119.950 0.006 0.000 2.102 32 F HA -0.152 4.374 4.527 -0.000 0.000 0.298 32 F C 2.191 177.993 175.800 0.003 0.000 1.105 32 F CA 1.518 59.521 58.000 0.004 0.000 1.239 32 F CB -0.278 38.725 39.000 0.005 0.000 0.991 32 F HN 0.128 nan 8.300 nan 0.000 0.474 33 I N -0.243 120.450 120.570 0.205 0.000 2.127 33 I HA -0.352 3.817 4.170 -0.002 0.000 0.241 33 I C 2.681 178.842 176.117 0.072 0.000 1.075 33 I CA 1.316 62.684 61.300 0.114 0.000 1.334 33 I CB -0.811 37.239 38.000 0.083 0.000 1.040 33 I HN 0.111 nan 8.210 nan 0.000 0.405 34 A N 0.358 123.208 122.820 0.050 0.000 1.883 34 A HA -0.260 4.059 4.320 -0.002 0.000 0.217 34 A C 2.199 179.794 177.584 0.020 0.000 1.186 34 A CA 1.906 53.958 52.037 0.024 0.000 0.624 34 A CB -0.748 18.254 19.000 0.004 0.000 0.822 34 A HN 0.477 nan 8.150 nan 0.000 0.444 35 E N -0.645 119.566 120.200 0.017 0.000 2.209 35 E HA -0.225 4.124 4.350 -0.002 0.000 0.196 35 E C 1.801 178.420 176.600 0.032 0.000 0.993 35 E CA 1.342 57.748 56.400 0.012 0.000 0.819 35 E CB -0.128 29.568 29.700 -0.006 0.000 0.745 35 E HN 0.756 nan 8.360 nan 0.000 0.477 36 Q N -1.165 118.667 119.800 0.053 0.000 2.319 36 Q HA 0.193 4.531 4.340 -0.002 0.000 0.202 36 Q C 0.917 176.938 176.000 0.034 0.000 0.896 36 Q CA 0.158 55.991 55.803 0.050 0.000 0.942 36 Q CB 1.029 29.808 28.738 0.069 0.000 1.083 36 Q HN 0.109 nan 8.270 nan 0.000 0.510 37 A N -0.748 122.090 122.820 0.030 0.000 2.508 37 A HA 0.558 4.876 4.320 -0.002 0.000 0.257 37 A C 1.096 178.690 177.584 0.018 0.000 1.226 37 A CA 0.450 52.502 52.037 0.024 0.000 0.947 37 A CB 0.574 19.591 19.000 0.028 0.000 1.079 37 A HN 0.311 nan 8.150 nan 0.000 0.531 38 G N -1.749 107.058 108.800 0.012 0.000 2.672 38 G HA2 0.278 4.237 3.960 -0.002 0.000 0.197 38 G HA3 0.278 4.237 3.960 -0.002 0.000 0.197 38 G C 0.389 175.285 174.900 -0.007 0.000 0.995 38 G CA -0.003 45.099 45.100 0.003 0.000 0.754 38 G HN 1.342 nan 8.290 nan 0.000 0.505 39 A N 0.690 123.506 122.820 -0.006 0.000 2.409 39 A HA 0.586 4.905 4.320 -0.002 0.000 0.262 39 A C 0.773 178.346 177.584 -0.017 0.000 1.113 39 A CA 0.563 52.589 52.037 -0.017 0.000 0.790 39 A CB 0.342 19.331 19.000 -0.019 0.000 1.046 39 A HN 0.160 nan 8.150 nan 0.000 0.496 40 D N 1.403 121.789 120.400 -0.023 0.000 2.389 40 D HA 0.233 4.871 4.640 -0.002 0.000 0.206 40 D C 0.725 177.024 176.300 -0.003 0.000 1.055 40 D CA 1.209 55.200 54.000 -0.016 0.000 0.856 40 D CB 0.812 41.597 40.800 -0.024 0.000 0.957 40 D HN 0.714 nan 8.370 nan 0.000 0.509 41 G N 0.305 109.099 108.800 -0.010 0.000 2.646 41 G HA2 0.480 4.439 3.960 -0.002 0.000 0.291 41 G HA3 0.480 4.439 3.960 -0.002 0.000 0.291 41 G C -1.648 173.240 174.900 -0.020 0.000 1.445 41 G CA -0.483 44.620 45.100 0.006 0.000 0.814 41 G HN -0.106 nan 8.290 nan 0.000 0.495 42 I N 0.884 121.444 120.570 -0.017 0.000 2.465 42 I HA 0.485 4.654 4.170 -0.002 0.000 0.291 42 I C -0.161 175.938 176.117 -0.031 0.000 1.014 42 I CA -0.559 60.719 61.300 -0.037 0.000 1.093 42 I CB 1.715 39.683 38.000 -0.053 0.000 1.267 42 I HN 0.328 nan 8.210 nan 0.000 0.431 43 T N 5.958 120.480 114.554 -0.053 0.000 2.797 43 T HA 0.673 5.022 4.350 -0.002 0.000 0.279 43 T C -0.197 174.471 174.700 -0.053 0.000 0.991 43 T CA -0.491 61.574 62.100 -0.059 0.000 0.979 43 T CB 1.773 70.581 68.868 -0.099 0.000 0.943 43 T HN 0.427 nan 8.240 nan 0.000 0.444 44 V N 1.076 120.977 119.914 -0.021 0.000 2.876 44 V HA 0.578 4.697 4.120 -0.002 0.000 0.312 44 V C -0.854 175.293 176.094 0.088 0.000 1.085 44 V CA -1.059 61.250 62.300 0.016 0.000 0.945 44 V CB 1.958 33.796 31.823 0.025 0.000 1.017 44 V HN 1.034 nan 8.190 nan 0.000 0.428 45 H N 3.938 123.016 119.070 0.013 0.000 2.685 45 H HA 0.536 5.090 4.556 -0.003 0.000 0.307 45 H C -1.181 174.206 175.328 0.099 0.000 1.017 45 H CA -0.921 55.155 56.048 0.047 0.000 1.237 45 H CB 1.586 31.385 29.762 0.062 0.000 1.409 45 H HN 0.775 nan 8.280 nan 0.000 0.488 46 L N 7.002 128.390 121.223 0.275 0.000 2.342 46 L HA 0.283 4.622 4.340 -0.002 0.000 0.285 46 L C -0.089 176.794 176.870 0.022 0.000 1.095 46 L CA -0.184 54.716 54.840 0.100 0.000 0.843 46 L CB 0.037 42.145 42.059 0.083 0.000 1.201 46 L HN 0.696 nan 8.230 nan 0.000 0.445 47 R N 2.517 122.895 120.500 -0.204 0.000 2.500 47 R HA 0.108 4.447 4.340 -0.002 0.000 0.277 47 R C 0.841 177.067 176.300 -0.124 0.000 1.026 47 R CA -0.543 55.400 56.100 -0.261 0.000 1.058 47 R CB 1.326 31.358 30.300 -0.448 0.000 1.078 47 R HN 0.568 nan 8.270 nan 0.000 0.509 48 E N 1.709 121.865 120.200 -0.073 0.000 2.118 48 E HA -0.256 4.093 4.350 -0.002 0.000 0.195 48 E C 0.782 177.343 176.600 -0.065 0.000 0.992 48 E CA 1.928 58.299 56.400 -0.047 0.000 0.804 48 E CB 0.078 29.762 29.700 -0.027 0.000 0.741 48 E HN 0.704 nan 8.360 nan 0.000 0.458 49 D N 0.065 120.410 120.400 -0.092 0.000 2.363 49 D HA -0.155 4.483 4.640 -0.002 0.000 0.226 49 D C -0.004 176.232 176.300 -0.107 0.000 1.020 49 D CA 0.149 54.094 54.000 -0.091 0.000 0.892 49 D CB -0.138 40.605 40.800 -0.095 0.000 0.900 49 D HN 0.024 nan 8.370 nan 0.000 0.531 50 R N 0.390 120.814 120.500 -0.126 0.000 3.322 50 R HA -0.239 4.100 4.340 -0.002 0.000 0.253 50 R C 1.237 177.453 176.300 -0.139 0.000 0.987 50 R CA 0.660 56.691 56.100 -0.115 0.000 0.666 50 R CB -2.670 27.594 30.300 -0.060 0.000 1.072 50 R HN 0.481 nan 8.270 nan 0.000 0.447 51 R N 0.559 120.914 120.500 -0.242 0.000 2.082 51 R HA -0.212 4.127 4.340 -0.002 0.000 0.234 51 R C 1.657 177.867 176.300 -0.150 0.000 1.136 51 R CA 2.538 58.498 56.100 -0.235 0.000 0.935 51 R CB 0.024 30.114 30.300 -0.350 0.000 0.842 51 R HN 0.710 nan 8.270 nan 0.000 0.430 52 H N -1.482 117.564 119.070 -0.039 0.000 2.329 52 H HA 0.291 4.846 4.556 -0.002 0.000 0.285 52 H C 0.575 175.896 175.328 -0.012 0.000 1.062 52 H CA -0.572 55.468 56.048 -0.013 0.000 1.511 52 H CB -0.417 29.361 29.762 0.025 0.000 1.471 52 H HN -0.074 nan 8.280 nan 0.000 0.613 53 I N 3.794 124.609 120.570 0.409 0.000 2.556 53 I HA 0.121 4.289 4.170 -0.002 0.000 0.284 53 I C 0.760 176.925 176.117 0.079 0.000 1.114 53 I CA 0.382 61.796 61.300 0.190 0.000 1.418 53 I CB 0.650 38.767 38.000 0.196 0.000 1.394 53 I HN 0.668 nan 8.210 nan 0.000 0.552 54 T N 1.503 116.086 114.554 0.047 0.000 2.938 54 T HA 0.319 4.668 4.350 -0.002 0.000 0.285 54 T C 0.828 175.539 174.700 0.019 0.000 1.028 54 T CA -0.770 61.342 62.100 0.020 0.000 1.005 54 T CB 1.904 70.779 68.868 0.012 0.000 1.157 54 T HN 0.511 nan 8.240 nan 0.000 0.550 55 D N -0.150 120.256 120.400 0.010 0.000 2.178 55 D HA -0.121 4.518 4.640 -0.002 0.000 0.201 55 D C 2.089 178.395 176.300 0.011 0.000 0.980 55 D CA 0.622 54.628 54.000 0.010 0.000 0.842 55 D CB 0.000 40.803 40.800 0.005 0.000 0.948 55 D HN 0.457 nan 8.370 nan 0.000 0.472 56 R N 1.652 122.158 120.500 0.011 0.000 2.073 56 R HA -0.145 4.194 4.340 -0.002 0.000 0.234 56 R C 1.280 177.589 176.300 0.015 0.000 1.134 56 R CA 1.401 57.508 56.100 0.012 0.000 0.952 56 R CB -0.450 29.857 30.300 0.011 0.000 0.850 56 R HN 0.079 nan 8.270 nan 0.000 0.433 57 D N 0.356 120.766 120.400 0.017 0.000 2.092 57 D HA -0.134 4.505 4.640 -0.002 0.000 0.193 57 D C 2.073 178.379 176.300 0.010 0.000 0.994 57 D CA 1.501 55.511 54.000 0.017 0.000 0.828 57 D CB -0.322 40.493 40.800 0.025 0.000 0.963 57 D HN 0.094 nan 8.370 nan 0.000 0.450 58 V N 1.159 121.081 119.914 0.014 0.000 2.332 58 V HA -0.258 3.861 4.120 -0.002 0.000 0.248 58 V C 2.598 178.695 176.094 0.004 0.000 1.055 58 V CA 1.937 64.243 62.300 0.010 0.000 1.038 58 V CB -0.503 31.330 31.823 0.017 0.000 0.651 58 V HN 0.161 nan 8.190 nan 0.000 0.450 59 R N 0.041 120.545 120.500 0.007 0.000 2.075 59 R HA -0.100 4.239 4.340 -0.002 0.000 0.232 59 R C 2.243 178.545 176.300 0.004 0.000 1.126 59 R CA 1.774 57.877 56.100 0.005 0.000 0.963 59 R CB -0.284 30.020 30.300 0.008 0.000 0.858 59 R HN 0.475 nan 8.270 nan 0.000 0.435 60 I N 0.700 121.274 120.570 0.006 0.000 2.163 60 I HA -0.252 3.917 4.170 -0.002 0.000 0.240 60 I C 2.046 178.155 176.117 -0.013 0.000 1.081 60 I CA 0.624 61.929 61.300 0.008 0.000 1.353 60 I CB -0.308 37.705 38.000 0.022 0.000 1.054 60 I HN 0.180 nan 8.210 nan 0.000 0.407 61 L N 0.848 122.055 121.223 -0.026 0.000 2.089 61 L HA -0.241 4.098 4.340 -0.002 0.000 0.213 61 L C 2.571 179.404 176.870 -0.063 0.000 1.079 61 L CA 1.753 56.556 54.840 -0.062 0.000 0.758 61 L CB -1.019 41.011 42.059 -0.049 0.000 0.891 61 L HN 0.170 nan 8.230 nan 0.000 0.433 62 R N -0.729 119.752 120.500 -0.033 0.000 2.193 62 R HA -0.127 4.211 4.340 -0.002 0.000 0.229 62 R C 2.067 178.351 176.300 -0.026 0.000 1.110 62 R CA 1.309 57.394 56.100 -0.026 0.000 0.988 62 R CB -0.070 30.223 30.300 -0.011 0.000 0.871 62 R HN 0.517 nan 8.270 nan 0.000 0.458 63 Q N -1.899 117.888 119.800 -0.022 0.000 2.396 63 Q HA 0.049 4.387 4.340 -0.002 0.000 0.209 63 Q C 1.191 177.183 176.000 -0.014 0.000 0.906 63 Q CA 1.278 57.076 55.803 -0.009 0.000 0.927 63 Q CB 0.952 29.695 28.738 0.009 0.000 1.069 63 Q HN 0.493 nan 8.270 nan 0.000 0.523 64 T N -2.467 112.053 114.554 -0.058 0.000 3.015 64 T HA 0.233 4.582 4.350 -0.002 0.000 0.250 64 T C 0.747 175.274 174.700 -0.288 0.000 1.057 64 T CA -0.309 61.720 62.100 -0.118 0.000 1.066 64 T CB 0.025 68.809 68.868 -0.139 0.000 0.959 64 T HN -0.029 nan 8.240 nan 0.000 0.488 65 L N 2.440 123.518 121.223 -0.242 0.000 2.525 65 L HA 0.187 4.525 4.340 -0.002 0.000 0.278 65 L C 1.426 178.210 176.870 -0.142 0.000 1.218 65 L CA 0.167 54.867 54.840 -0.234 0.000 0.878 65 L CB 0.470 42.443 42.059 -0.143 0.000 1.127 65 L HN 0.198 nan 8.230 nan 0.000 0.492 66 D N -0.382 119.944 120.400 -0.124 0.000 2.327 66 D HA -0.065 4.573 4.640 -0.002 0.000 0.205 66 D C 1.370 177.642 176.300 -0.047 0.000 0.989 66 D CA 0.979 54.952 54.000 -0.046 0.000 0.873 66 D CB 0.508 41.310 40.800 0.003 0.000 0.955 66 D HN 0.757 nan 8.370 nan 0.000 0.515 67 T N -2.124 112.395 114.554 -0.059 0.000 2.507 67 T HA 0.285 4.634 4.350 -0.002 0.000 0.180 67 T C 0.401 175.061 174.700 -0.067 0.000 0.681 67 T CA -0.522 61.546 62.100 -0.053 0.000 1.959 67 T CB 0.228 69.075 68.868 -0.034 0.000 2.896 67 T HN 0.020 nan 8.240 nan 0.000 0.391 68 R N 0.884 121.362 120.500 -0.036 0.000 2.626 68 R HA 0.549 4.887 4.340 -0.002 0.000 0.274 68 R C -1.230 175.106 176.300 0.060 0.000 1.031 68 R CA -0.968 55.124 56.100 -0.013 0.000 0.898 68 R CB 1.236 31.494 30.300 -0.070 0.000 1.222 68 R HN 0.755 nan 8.270 nan 0.000 0.455 69 M N 2.357 121.994 119.600 0.062 0.000 2.235 69 M HA 0.264 4.743 4.480 -0.002 0.000 0.351 69 M C -0.860 175.526 176.300 0.144 0.000 1.178 69 M CA -0.104 55.235 55.300 0.065 0.000 1.143 69 M CB 0.774 33.391 32.600 0.029 0.000 1.530 69 M HN 0.705 nan 8.290 nan 0.000 0.461 70 N N 5.404 124.163 118.700 0.100 0.000 2.564 70 N HA 0.295 5.034 4.740 -0.002 0.000 0.248 70 N C -1.863 173.666 175.510 0.031 0.000 0.986 70 N CA -0.397 52.714 53.050 0.101 0.000 0.921 70 N CB 0.894 39.382 38.487 0.002 0.000 1.136 70 N HN 0.828 nan 8.380 nan 0.000 0.509 71 L N 2.419 123.666 121.223 0.040 0.000 2.325 71 L HA 0.301 4.640 4.340 -0.002 0.000 0.284 71 L C 0.148 177.007 176.870 -0.018 0.000 1.089 71 L CA -0.155 54.697 54.840 0.019 0.000 0.836 71 L CB 0.378 42.452 42.059 0.026 0.000 1.184 71 L HN 0.551 nan 8.230 nan 0.000 0.444 72 E N 6.154 126.325 120.200 -0.048 0.000 2.249 72 E HA 0.548 4.897 4.350 -0.002 0.000 0.280 72 E C -0.650 175.878 176.600 -0.120 0.000 1.016 72 E CA -0.327 55.960 56.400 -0.189 0.000 0.830 72 E CB 1.341 30.816 29.700 -0.375 0.000 1.081 72 E HN 0.556 nan 8.360 nan 0.000 0.395 73 M N 0.297 119.810 119.600 -0.146 0.000 2.694 73 M HA 0.584 5.063 4.480 -0.002 0.000 0.276 73 M C -1.495 174.807 176.300 0.003 0.000 1.167 73 M CA -1.041 54.270 55.300 0.017 0.000 0.849 73 M CB 1.151 33.781 32.600 0.050 0.000 1.705 73 M HN 0.358 nan 8.290 nan 0.000 0.504 74 A N 1.031 123.889 122.820 0.064 0.000 2.287 74 A HA 0.675 4.993 4.320 -0.002 0.000 0.273 74 A C -0.012 177.591 177.584 0.031 0.000 1.091 74 A CA -0.706 51.358 52.037 0.046 0.000 0.817 74 A CB 0.580 19.617 19.000 0.060 0.000 1.069 74 A HN 0.809 nan 8.150 nan 0.000 0.492 75 V N 2.403 122.333 119.914 0.027 0.000 2.223 75 V HA 0.367 4.485 4.120 -0.002 0.000 0.249 75 V C 0.571 176.678 176.094 0.021 0.000 1.233 75 V CA 0.457 62.771 62.300 0.023 0.000 1.131 75 V CB -1.002 30.835 31.823 0.023 0.000 1.298 75 V HN 1.008 nan 8.190 nan 0.000 0.498 76 T N -1.147 113.419 114.554 0.020 0.000 2.906 76 T HA 0.483 4.831 4.350 -0.002 0.000 0.295 76 T C 0.677 175.385 174.700 0.013 0.000 1.061 76 T CA -0.543 61.567 62.100 0.016 0.000 1.000 76 T CB 2.440 71.318 68.868 0.017 0.000 1.103 76 T HN 0.244 nan 8.240 nan 0.000 0.486 77 E N 0.898 121.104 120.200 0.010 0.000 2.097 77 E HA -0.218 4.131 4.350 -0.002 0.000 0.196 77 E C 1.761 178.366 176.600 0.008 0.000 1.000 77 E CA 2.156 58.561 56.400 0.008 0.000 0.804 77 E CB -0.226 29.478 29.700 0.006 0.000 0.740 77 E HN 0.830 nan 8.360 nan 0.000 0.454 78 E N -0.866 119.339 120.200 0.008 0.000 2.023 78 E HA -0.225 4.124 4.350 -0.002 0.000 0.196 78 E C 1.911 178.517 176.600 0.010 0.000 1.003 78 E CA 1.725 58.130 56.400 0.008 0.000 0.809 78 E CB -0.089 29.614 29.700 0.006 0.000 0.755 78 E HN 0.268 nan 8.360 nan 0.000 0.449 79 M N 0.409 120.018 119.600 0.015 0.000 2.117 79 M HA -0.141 4.338 4.480 -0.002 0.000 0.262 79 M C 2.520 178.829 176.300 0.015 0.000 1.065 79 M CA 1.129 56.440 55.300 0.019 0.000 1.114 79 M CB -1.004 31.613 32.600 0.029 0.000 1.361 79 M HN 0.212 nan 8.290 nan 0.000 0.408 80 L N -0.175 121.055 121.223 0.012 0.000 2.079 80 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 80 L C 2.737 179.610 176.870 0.006 0.000 1.081 80 L CA 1.229 56.074 54.840 0.009 0.000 0.752 80 L CB -0.890 41.173 42.059 0.008 0.000 0.896 80 L HN 0.281 nan 8.230 nan 0.000 0.433 81 A N 0.129 122.953 122.820 0.006 0.000 1.898 81 A HA -0.148 4.171 4.320 -0.002 0.000 0.216 81 A C 2.210 179.797 177.584 0.004 0.000 1.181 81 A CA 1.353 53.392 52.037 0.004 0.000 0.620 81 A CB -0.560 18.442 19.000 0.004 0.000 0.819 81 A HN 0.339 nan 8.150 nan 0.000 0.442 82 I N -0.277 120.297 120.570 0.006 0.000 2.179 82 I HA -0.270 3.898 4.170 -0.002 0.000 0.242 82 I C 3.008 179.128 176.117 0.006 0.000 1.088 82 I CA 1.028 62.332 61.300 0.007 0.000 1.357 82 I CB -0.410 37.597 38.000 0.012 0.000 1.051 82 I HN 0.362 nan 8.210 nan 0.000 0.409 83 A N 0.545 123.369 122.820 0.007 0.000 1.883 83 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 83 A C 2.426 180.008 177.584 -0.003 0.000 1.186 83 A CA 1.916 53.955 52.037 0.004 0.000 0.624 83 A CB -1.042 17.961 19.000 0.005 0.000 0.822 83 A HN 0.253 nan 8.150 nan 0.000 0.444 84 V N -0.157 119.755 119.914 -0.003 0.000 2.407 84 V HA -0.236 3.883 4.120 -0.002 0.000 0.248 84 V C 2.469 178.559 176.094 -0.007 0.000 1.055 84 V CA 2.249 64.545 62.300 -0.007 0.000 1.049 84 V CB -0.593 31.227 31.823 -0.005 0.000 0.662 84 V HN 0.652 nan 8.190 nan 0.000 0.455 85 E N -0.581 119.617 120.200 -0.003 0.000 2.230 85 E HA -0.111 4.237 4.350 -0.002 0.000 0.192 85 E C 2.229 178.827 176.600 -0.003 0.000 0.987 85 E CA 1.104 57.502 56.400 -0.003 0.000 0.841 85 E CB 0.145 29.844 29.700 -0.001 0.000 0.783 85 E HN 0.556 nan 8.360 nan 0.000 0.481 86 T N 0.362 114.914 114.554 -0.002 0.000 2.985 86 T HA -0.060 4.289 4.350 -0.002 0.000 0.266 86 T C 0.459 175.155 174.700 -0.006 0.000 1.076 86 T CA 0.495 62.594 62.100 -0.002 0.000 1.135 86 T CB 0.042 68.912 68.868 0.003 0.000 0.890 86 T HN 0.034 nan 8.240 nan 0.000 0.480 87 K N 0.965 121.358 120.400 -0.012 0.000 3.148 87 K HA -0.113 4.205 4.320 -0.002 0.000 0.267 87 K C -2.652 173.933 176.600 -0.024 0.000 0.996 87 K CA 0.236 56.509 56.287 -0.023 0.000 0.737 87 K CB -1.078 31.410 32.500 -0.019 0.000 1.308 87 K HN 0.377 nan 8.250 nan 0.000 0.470 88 P HA -0.021 nan 4.420 nan 0.000 0.272 88 P C 0.425 177.699 177.300 -0.044 0.000 1.230 88 P CA -0.047 63.051 63.100 -0.004 0.000 0.788 88 P CB 0.874 32.583 31.700 0.016 0.000 0.949 89 H N 0.718 119.698 119.070 -0.151 0.000 2.421 89 H HA 0.079 4.635 4.556 -0.001 0.000 0.298 89 H C -0.015 174.985 175.328 -0.546 0.000 1.087 89 H CA 1.539 57.370 56.048 -0.361 0.000 1.330 89 H CB -0.188 29.303 29.762 -0.453 0.000 1.388 89 H HN 0.301 nan 8.280 nan 0.000 0.526 90 F N -1.946 117.969 119.950 -0.060 0.000 2.603 90 F HA 0.446 4.971 4.527 -0.002 0.000 0.317 90 F C -0.794 174.946 175.800 -0.100 0.000 1.066 90 F CA -1.046 56.872 58.000 -0.136 0.000 0.941 90 F CB 1.723 40.633 39.000 -0.151 0.000 1.291 90 F HN -0.156 nan 8.300 nan 0.000 0.472 91 C N 1.864 121.241 119.300 0.127 0.000 2.516 91 C HA 0.550 5.009 4.460 -0.002 0.000 0.338 91 C C -0.972 174.027 174.990 0.015 0.000 1.132 91 C CA -1.038 58.006 59.018 0.043 0.000 1.310 91 C CB 0.234 27.987 27.740 0.022 0.000 1.898 91 C HN 0.918 nan 8.230 nan 0.000 0.452 92 C N 7.675 126.959 119.300 -0.028 0.000 2.264 92 C HA 0.625 5.083 4.460 -0.002 0.000 0.324 92 C C -0.255 174.705 174.990 -0.050 0.000 1.267 92 C CA -0.559 58.432 59.018 -0.044 0.000 1.618 92 C CB -0.995 26.686 27.740 -0.099 0.000 2.278 92 C HN 0.827 nan 8.230 nan 0.000 0.499 93 L N 7.825 129.050 121.223 0.003 0.000 2.281 93 L HA 0.590 4.929 4.340 -0.002 0.000 0.285 93 L C 0.371 177.257 176.870 0.027 0.000 1.074 93 L CA -0.153 54.690 54.840 0.005 0.000 0.817 93 L CB 0.683 42.760 42.059 0.030 0.000 1.168 93 L HN 0.626 nan 8.230 nan 0.000 0.434 94 V N 1.707 121.603 119.914 -0.030 0.000 3.113 94 V HA 0.691 4.810 4.120 -0.002 0.000 0.316 94 V C -2.652 173.460 176.094 0.030 0.000 1.125 94 V CA -2.770 59.526 62.300 -0.007 0.000 1.026 94 V CB 1.655 33.341 31.823 -0.229 0.000 1.080 94 V HN 0.462 nan 8.190 nan 0.000 0.444 95 P HA 0.440 nan 4.420 nan 0.000 0.271 95 P C 0.059 177.394 177.300 0.058 0.000 1.216 95 P CA 0.737 63.875 63.100 0.062 0.000 0.771 95 P CB 0.270 32.014 31.700 0.072 0.000 0.864 105 G N -1.112 107.755 108.800 0.111 0.000 2.260 105 G HA2 0.243 4.202 3.960 -0.002 0.000 0.179 105 G HA3 0.243 4.202 3.960 -0.002 0.000 0.179 105 G C 1.008 175.912 174.900 0.006 0.000 1.002 105 G CA 0.516 45.668 45.100 0.087 0.000 0.677 105 G HN 1.516 nan 8.290 nan 0.000 0.486 106 G N -0.363 108.416 108.800 -0.035 0.000 2.580 106 G HA2 0.595 4.553 3.960 -0.002 0.000 0.278 106 G HA3 0.595 4.553 3.960 -0.002 0.000 0.278 106 G C 0.387 175.286 174.900 -0.001 0.000 1.212 106 G CA -0.684 44.335 45.100 -0.134 0.000 0.939 106 G HN 0.532 nan 8.290 nan 0.000 0.513 107 L N 0.090 121.332 121.223 0.032 0.000 2.483 107 L HA 0.066 4.405 4.340 -0.002 0.000 0.276 107 L C 0.026 176.908 176.870 0.019 0.000 1.213 107 L CA -0.214 54.656 54.840 0.051 0.000 0.843 107 L CB 0.871 42.970 42.059 0.066 0.000 1.107 107 L HN 0.452 nan 8.230 nan 0.000 0.487 108 D N 2.548 122.962 120.400 0.024 0.000 2.479 108 D HA 0.161 4.799 4.640 -0.002 0.000 0.218 108 D C 0.574 176.885 176.300 0.018 0.000 1.131 108 D CA -0.310 53.700 54.000 0.017 0.000 0.916 108 D CB 1.174 41.985 40.800 0.018 0.000 1.022 108 D HN 0.196 nan 8.370 nan 0.000 0.515 109 V N 3.603 123.526 119.914 0.016 0.000 2.426 109 V HA -0.031 4.087 4.120 -0.002 0.000 0.242 109 V C 2.526 178.630 176.094 0.016 0.000 1.036 109 V CA 1.350 63.661 62.300 0.017 0.000 1.044 109 V CB -0.686 31.147 31.823 0.017 0.000 0.688 109 V HN 0.591 nan 8.190 nan 0.000 0.462 110 A N 0.964 123.794 122.820 0.016 0.000 1.948 110 A HA -0.143 4.176 4.320 -0.002 0.000 0.220 110 A C 2.200 179.792 177.584 0.014 0.000 1.177 110 A CA 2.114 54.161 52.037 0.016 0.000 0.636 110 A CB -1.038 17.972 19.000 0.017 0.000 0.815 110 A HN 0.575 nan 8.150 nan 0.000 0.449 111 G N -1.993 106.815 108.800 0.013 0.000 2.985 111 G HA2 0.275 4.234 3.960 -0.002 0.000 0.209 111 G HA3 0.275 4.234 3.960 -0.002 0.000 0.209 111 G C 0.697 175.604 174.900 0.012 0.000 1.165 111 G CA 0.317 45.424 45.100 0.012 0.000 0.776 111 G HN 0.591 nan 8.290 nan 0.000 0.541 112 Q N -0.227 119.581 119.800 0.013 0.000 2.248 112 Q HA 0.214 4.553 4.340 -0.002 0.000 0.324 112 Q C 1.276 177.284 176.000 0.013 0.000 0.867 112 Q CA -0.503 55.308 55.803 0.013 0.000 1.101 112 Q CB 0.656 29.403 28.738 0.015 0.000 1.328 112 Q HN 0.247 nan 8.270 nan 0.000 0.408 113 R N 0.543 121.050 120.500 0.012 0.000 2.103 113 R HA -0.179 4.160 4.340 -0.002 0.000 0.242 113 R C 0.799 177.105 176.300 0.010 0.000 1.142 113 R CA 1.652 57.758 56.100 0.011 0.000 0.960 113 R CB -0.071 30.235 30.300 0.010 0.000 0.858 113 R HN 0.372 nan 8.270 nan 0.000 0.439 114 D N 0.617 121.023 120.400 0.009 0.000 2.097 114 D HA -0.138 4.501 4.640 -0.002 0.000 0.197 114 D C 1.811 178.117 176.300 0.009 0.000 0.984 114 D CA 0.954 54.959 54.000 0.008 0.000 0.826 114 D CB -0.161 40.643 40.800 0.007 0.000 0.973 114 D HN 0.209 nan 8.370 nan 0.000 0.460 115 K N 0.238 120.644 120.400 0.010 0.000 2.020 115 K HA -0.160 4.158 4.320 -0.002 0.000 0.212 115 K C 2.057 178.665 176.600 0.013 0.000 1.050 115 K CA 1.225 57.519 56.287 0.011 0.000 0.929 115 K CB 0.021 32.529 32.500 0.013 0.000 0.714 115 K HN -0.051 nan 8.250 nan 0.000 0.443 116 M N 0.487 120.096 119.600 0.015 0.000 2.213 116 M HA -0.128 4.350 4.480 -0.002 0.000 0.263 116 M C 2.171 178.479 176.300 0.014 0.000 1.062 116 M CA 1.431 56.741 55.300 0.017 0.000 1.105 116 M CB -1.033 31.578 32.600 0.019 0.000 1.385 116 M HN 0.227 nan 8.290 nan 0.000 0.417 117 R N 0.482 120.989 120.500 0.011 0.000 2.075 117 R HA -0.149 4.190 4.340 -0.002 0.000 0.232 117 R C 1.519 177.824 176.300 0.008 0.000 1.126 117 R CA 1.546 57.651 56.100 0.009 0.000 0.963 117 R CB 0.021 30.325 30.300 0.006 0.000 0.858 117 R HN 0.307 nan 8.270 nan 0.000 0.435 118 D N 0.161 120.566 120.400 0.008 0.000 2.149 118 D HA -0.090 4.549 4.640 -0.002 0.000 0.201 118 D C 1.709 178.013 176.300 0.007 0.000 0.972 118 D CA 1.298 55.302 54.000 0.006 0.000 0.835 118 D CB -0.150 40.653 40.800 0.006 0.000 0.966 118 D HN 0.362 nan 8.370 nan 0.000 0.476 119 A N 0.727 123.552 122.820 0.010 0.000 1.877 119 A HA -0.175 4.143 4.320 -0.002 0.000 0.216 119 A C 2.561 180.151 177.584 0.011 0.000 1.186 119 A CA 1.295 53.338 52.037 0.011 0.000 0.620 119 A CB -0.971 18.038 19.000 0.015 0.000 0.822 119 A HN 0.335 nan 8.150 nan 0.000 0.443 120 C N -0.544 118.764 119.300 0.014 0.000 2.413 120 C HA -0.070 4.388 4.460 -0.002 0.000 0.276 120 C C 2.722 177.717 174.990 0.008 0.000 1.248 120 C CA 1.237 60.264 59.018 0.015 0.000 1.742 120 C CB -0.828 26.923 27.740 0.018 0.000 2.017 120 C HN 0.562 nan 8.230 nan 0.000 0.481 121 K N 1.196 121.599 120.400 0.005 0.000 2.002 121 K HA -0.149 4.170 4.320 -0.002 0.000 0.209 121 K C 2.284 178.883 176.600 -0.001 0.000 1.048 121 K CA 1.459 57.747 56.287 0.001 0.000 0.930 121 K CB -0.526 31.975 32.500 0.001 0.000 0.714 121 K HN 0.497 nan 8.250 nan 0.000 0.438 122 R N 0.410 120.910 120.500 -0.000 0.000 2.073 122 R HA -0.057 4.282 4.340 -0.002 0.000 0.234 122 R C 2.526 178.823 176.300 -0.005 0.000 1.134 122 R CA 1.268 57.367 56.100 -0.002 0.000 0.952 122 R CB -0.240 30.060 30.300 0.000 0.000 0.850 122 R HN 0.140 nan 8.270 nan 0.000 0.433 123 L N 0.052 121.273 121.223 -0.004 0.000 2.093 123 L HA -0.068 4.270 4.340 -0.002 0.000 0.208 123 L C 2.619 179.477 176.870 -0.020 0.000 1.085 123 L CA 1.117 55.951 54.840 -0.010 0.000 0.755 123 L CB -0.419 41.637 42.059 -0.004 0.000 0.904 123 L HN 0.326 nan 8.230 nan 0.000 0.435 124 A N -0.584 122.227 122.820 -0.015 0.000 2.014 124 A HA -0.183 4.136 4.320 -0.002 0.000 0.218 124 A C 1.876 179.446 177.584 -0.024 0.000 1.163 124 A CA 1.473 53.497 52.037 -0.022 0.000 0.652 124 A CB -0.337 18.657 19.000 -0.010 0.000 0.808 124 A HN 0.301 nan 8.150 nan 0.000 0.449 125 D N 0.262 120.652 120.400 -0.017 0.000 2.178 125 D HA -0.023 4.616 4.640 -0.002 0.000 0.202 125 D C 1.864 178.152 176.300 -0.020 0.000 0.974 125 D CA 1.394 55.384 54.000 -0.016 0.000 0.841 125 D CB -0.220 40.573 40.800 -0.011 0.000 0.953 125 D HN 0.415 nan 8.370 nan 0.000 0.478 126 A N -0.245 122.561 122.820 -0.023 0.000 2.259 126 A HA 0.388 4.707 4.320 -0.002 0.000 0.208 126 A C 1.604 179.163 177.584 -0.042 0.000 1.201 126 A CA 0.890 52.911 52.037 -0.027 0.000 0.824 126 A CB -0.442 18.543 19.000 -0.024 0.000 0.838 126 A HN 0.221 nan 8.150 nan 0.000 0.485 127 G N -0.595 108.176 108.800 -0.049 0.000 2.198 127 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.260 127 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.260 127 G C 0.002 174.828 174.900 -0.125 0.000 1.025 127 G CA 0.494 45.551 45.100 -0.072 0.000 0.769 127 G HN 0.529 nan 8.290 nan 0.000 0.507 128 I N 0.290 120.792 120.570 -0.113 0.000 2.359 128 I HA 0.262 4.431 4.170 -0.002 0.000 0.294 128 I C 0.696 176.726 176.117 -0.146 0.000 0.987 128 I CA -0.634 60.570 61.300 -0.159 0.000 1.225 128 I CB 1.393 39.339 38.000 -0.089 0.000 1.366 128 I HN 0.063 nan 8.210 nan 0.000 0.466 129 Q N 4.936 124.591 119.800 -0.243 0.000 2.295 129 Q HA 0.326 4.665 4.340 -0.002 0.000 0.259 129 Q C -0.836 175.210 176.000 0.076 0.000 0.976 129 Q CA -0.420 55.341 55.803 -0.070 0.000 0.923 129 Q CB 1.946 30.614 28.738 -0.116 0.000 1.185 129 Q HN 0.421 nan 8.270 nan 0.000 0.410 130 V N 2.284 122.263 119.914 0.109 0.000 2.465 130 V HA 0.282 4.401 4.120 -0.002 0.000 0.279 130 V C 0.087 176.271 176.094 0.150 0.000 1.045 130 V CA -0.244 62.118 62.300 0.103 0.000 0.938 130 V CB 1.605 33.469 31.823 0.068 0.000 0.986 130 V HN 0.706 nan 8.190 nan 0.000 0.467 131 S N 5.543 121.297 115.700 0.089 0.000 2.521 131 S HA 0.726 5.195 4.470 -0.002 0.000 0.295 131 S C -1.036 173.618 174.600 0.089 0.000 1.098 131 S CA -0.685 57.577 58.200 0.103 0.000 0.999 131 S CB 0.913 64.103 63.200 -0.018 0.000 1.034 131 S HN 0.556 nan 8.310 nan 0.000 0.483 132 L N 4.729 126.016 121.223 0.107 0.000 2.296 132 L HA 0.530 4.869 4.340 -0.002 0.000 0.286 132 L C -0.581 176.370 176.870 0.135 0.000 1.023 132 L CA -0.758 54.142 54.840 0.101 0.000 0.812 132 L CB 1.214 43.313 42.059 0.066 0.000 1.223 132 L HN 0.713 nan 8.230 nan 0.000 0.421 133 F N 6.306 126.252 119.950 -0.008 0.000 2.413 133 F HA 0.551 5.076 4.527 -0.002 0.000 0.359 133 F C 0.092 175.888 175.800 -0.007 0.000 1.122 133 F CA -0.502 57.492 58.000 -0.010 0.000 1.160 133 F CB 0.358 39.334 39.000 -0.041 0.000 1.146 133 F HN 0.332 nan 8.300 nan 0.000 0.514 134 I N 1.792 122.108 120.570 -0.422 0.000 3.264 134 I HA 0.543 4.712 4.170 -0.002 0.000 0.315 134 I C -1.031 174.882 176.117 -0.341 0.000 1.154 134 I CA -1.248 59.862 61.300 -0.316 0.000 0.962 134 I CB 1.763 39.694 38.000 -0.114 0.000 1.265 134 I HN 0.219 nan 8.210 nan 0.000 0.463 135 D N 1.807 122.103 120.400 -0.173 0.000 2.358 135 D HA 0.294 4.932 4.640 -0.002 0.000 0.244 135 D C 0.145 176.409 176.300 -0.060 0.000 1.163 135 D CA -0.104 53.842 54.000 -0.089 0.000 0.945 135 D CB 1.570 42.350 40.800 -0.033 0.000 1.152 135 D HN 0.732 nan 8.370 nan 0.000 0.451 136 A N 1.476 124.271 122.820 -0.041 0.000 3.030 136 A HA 0.084 4.403 4.320 -0.002 0.000 0.273 136 A C -0.114 177.468 177.584 -0.003 0.000 1.841 136 A CA 0.051 52.078 52.037 -0.017 0.000 1.479 136 A CB -0.487 18.500 19.000 -0.021 0.000 1.048 136 A HN 0.307 nan 8.150 nan 0.000 0.612 137 D N 0.894 121.300 120.400 0.010 0.000 2.593 137 D HA 0.334 4.973 4.640 -0.002 0.000 0.251 137 D C 0.621 176.958 176.300 0.061 0.000 1.140 137 D CA -0.427 53.582 54.000 0.015 0.000 0.855 137 D CB 1.335 42.135 40.800 0.001 0.000 1.267 137 D HN 0.268 nan 8.370 nan 0.000 0.532 138 E N 1.813 122.037 120.200 0.041 0.000 2.153 138 E HA -0.151 4.197 4.350 -0.002 0.000 0.194 138 E C 1.390 178.083 176.600 0.155 0.000 0.988 138 E CA 0.947 57.408 56.400 0.101 0.000 0.811 138 E CB 0.231 29.773 29.700 -0.264 0.000 0.746 138 E HN 0.666 nan 8.360 nan 0.000 0.466 139 E N 0.358 120.593 120.200 0.058 0.000 2.072 139 E HA -0.224 4.125 4.350 -0.002 0.000 0.191 139 E C 1.812 178.453 176.600 0.067 0.000 0.985 139 E CA 0.866 57.300 56.400 0.057 0.000 0.801 139 E CB 0.164 29.877 29.700 0.021 0.000 0.750 139 E HN 0.138 nan 8.360 nan 0.000 0.452 140 Q N 0.339 120.170 119.800 0.052 0.000 2.119 140 Q HA -0.102 4.237 4.340 -0.002 0.000 0.201 140 Q C 2.364 178.393 176.000 0.047 0.000 0.972 140 Q CA 0.965 56.789 55.803 0.036 0.000 0.847 140 Q CB -0.164 28.581 28.738 0.011 0.000 0.903 140 Q HN 0.464 nan 8.270 nan 0.000 0.433 141 I N 0.683 121.304 120.570 0.085 0.000 2.226 141 I HA -0.281 3.887 4.170 -0.002 0.000 0.245 141 I C 2.388 178.526 176.117 0.036 0.000 1.100 141 I CA 1.130 62.472 61.300 0.069 0.000 1.374 141 I CB -0.202 37.886 38.000 0.146 0.000 1.057 141 I HN 0.100 nan 8.210 nan 0.000 0.413 142 K N 1.578 122.059 120.400 0.135 0.000 2.057 142 K HA -0.102 4.217 4.320 -0.002 0.000 0.207 142 K C 2.051 178.671 176.600 0.032 0.000 1.049 142 K CA 1.645 57.983 56.287 0.085 0.000 0.931 142 K CB -0.351 32.266 32.500 0.194 0.000 0.714 142 K HN 0.267 nan 8.250 nan 0.000 0.440 143 A N 0.474 123.319 122.820 0.041 0.000 1.933 143 A HA -0.044 4.274 4.320 -0.002 0.000 0.218 143 A C 2.345 179.935 177.584 0.009 0.000 1.175 143 A CA 1.908 53.959 52.037 0.023 0.000 0.628 143 A CB -0.995 18.020 19.000 0.025 0.000 0.814 143 A HN 0.422 nan 8.150 nan 0.000 0.444 144 A N -0.004 122.818 122.820 0.004 0.000 1.877 144 A HA 0.132 4.451 4.320 -0.002 0.000 0.216 144 A C 2.523 180.097 177.584 -0.017 0.000 1.186 144 A CA 2.176 54.212 52.037 -0.002 0.000 0.620 144 A CB -1.080 17.918 19.000 -0.003 0.000 0.822 144 A HN 1.081 nan 8.150 nan 0.000 0.443 145 A N -0.277 122.518 122.820 -0.042 0.000 1.933 145 A HA -0.180 4.138 4.320 -0.002 0.000 0.218 145 A C 1.916 179.478 177.584 -0.036 0.000 1.175 145 A CA 1.698 53.700 52.037 -0.059 0.000 0.628 145 A CB -0.523 18.416 19.000 -0.103 0.000 0.814 145 A HN 0.655 nan 8.150 nan 0.000 0.444 146 E N -0.217 119.970 120.200 -0.022 0.000 2.152 146 E HA -0.103 4.246 4.350 -0.002 0.000 0.192 146 E C 1.848 178.445 176.600 -0.006 0.000 0.983 146 E CA 1.318 57.712 56.400 -0.011 0.000 0.818 146 E CB -0.285 29.414 29.700 -0.001 0.000 0.758 146 E HN 0.636 nan 8.360 nan 0.000 0.467 147 V N -2.287 117.626 119.914 -0.002 0.000 3.444 147 V HA 0.218 4.337 4.120 -0.002 0.000 0.271 147 V C 1.361 177.456 176.094 0.001 0.000 1.188 147 V CA 0.948 63.249 62.300 0.003 0.000 1.168 147 V CB -0.515 31.313 31.823 0.008 0.000 0.810 147 V HN 0.341 nan 8.190 nan 0.000 0.500 148 G N -0.555 108.242 108.800 -0.005 0.000 2.175 148 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.244 148 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.244 148 G C 0.376 175.278 174.900 0.003 0.000 0.982 148 G CA 0.110 45.206 45.100 -0.005 0.000 0.641 148 G HN 1.692 nan 8.290 nan 0.000 0.527 149 A N 0.928 123.755 122.820 0.012 0.000 2.477 149 A HA 0.658 4.977 4.320 -0.002 0.000 0.246 149 A C 0.047 177.649 177.584 0.031 0.000 1.078 149 A CA -0.202 51.858 52.037 0.038 0.000 0.770 149 A CB 0.645 19.676 19.000 0.051 0.000 1.011 149 A HN 0.172 nan 8.150 nan 0.000 0.494 150 P HA 0.071 nan 4.420 nan 0.000 0.224 150 P C -0.154 177.099 177.300 -0.078 0.000 1.157 150 P CA 0.902 64.009 63.100 0.011 0.000 0.799 150 P CB 0.178 31.938 31.700 0.101 0.000 0.809 151 F N 0.483 120.417 119.950 -0.027 0.000 2.611 151 F HA 0.524 5.049 4.527 -0.002 0.000 0.324 151 F C 0.582 176.364 175.800 -0.030 0.000 1.061 151 F CA -1.226 56.748 58.000 -0.044 0.000 0.954 151 F CB 1.730 40.699 39.000 -0.052 0.000 1.301 151 F HN -0.287 nan 8.300 nan 0.000 0.482 152 I N -1.212 119.475 120.570 0.195 0.000 2.865 152 I HA 0.626 4.795 4.170 -0.002 0.000 0.302 152 I C -1.541 174.655 176.117 0.131 0.000 1.140 152 I CA -0.751 60.617 61.300 0.113 0.000 1.021 152 I CB 2.471 40.492 38.000 0.035 0.000 1.233 152 I HN 0.582 nan 8.210 nan 0.000 0.427 153 E N 5.145 125.416 120.200 0.117 0.000 2.220 153 E HA 0.490 4.839 4.350 -0.002 0.000 0.256 153 E C -1.289 175.344 176.600 0.054 0.000 0.881 153 E CA -0.761 55.729 56.400 0.150 0.000 0.766 153 E CB 1.724 31.586 29.700 0.271 0.000 1.187 153 E HN 0.654 nan 8.360 nan 0.000 0.419 154 I N 4.191 124.780 120.570 0.031 0.000 2.452 154 I HA 0.021 4.189 4.170 -0.002 0.000 0.287 154 I C 0.782 176.899 176.117 0.000 0.000 1.079 154 I CA -0.117 61.160 61.300 -0.039 0.000 1.387 154 I CB 0.351 38.344 38.000 -0.011 0.000 1.404 154 I HN 0.513 nan 8.210 nan 0.000 0.522 155 H N 6.009 124.873 119.070 -0.342 0.000 3.091 155 H HA -0.010 4.545 4.556 -0.002 0.000 0.289 155 H C 0.839 176.168 175.328 0.003 0.000 0.995 155 H CA -0.177 55.728 56.048 -0.239 0.000 1.461 155 H CB 0.783 30.270 29.762 -0.459 0.000 1.510 155 H HN 0.761 nan 8.280 nan 0.000 0.546 156 T N 0.734 115.425 114.554 0.228 0.000 3.122 156 T HA 0.114 4.463 4.350 -0.002 0.000 0.250 156 T C 1.965 176.717 174.700 0.086 0.000 1.067 156 T CA 0.054 62.234 62.100 0.132 0.000 0.966 156 T CB 0.415 69.400 68.868 0.194 0.000 1.002 156 T HN 0.644 nan 8.240 nan 0.000 0.542 157 G N 1.314 109.983 108.800 -0.219 0.000 2.459 157 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.217 157 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.217 157 G C 1.649 176.441 174.900 -0.181 0.000 1.183 157 G CA 1.147 46.104 45.100 -0.239 0.000 0.776 157 G HN 0.637 nan 8.290 nan 0.000 0.552 158 C N -0.590 118.543 119.300 -0.278 0.000 2.432 158 C HA 0.031 4.490 4.460 -0.002 0.000 0.280 158 C C 2.395 177.377 174.990 -0.014 0.000 1.353 158 C CA 0.545 59.495 59.018 -0.114 0.000 1.766 158 C CB -1.286 26.387 27.740 -0.111 0.000 1.924 158 C HN 0.585 nan 8.230 nan 0.000 0.509 159 Y N 2.388 122.634 120.300 -0.090 0.000 2.220 159 Y HA 0.027 4.575 4.550 -0.002 0.000 0.291 159 Y C 2.424 178.316 175.900 -0.014 0.000 1.129 159 Y CA 1.444 59.520 58.100 -0.039 0.000 1.161 159 Y CB -0.510 37.934 38.460 -0.027 0.000 0.997 159 Y HN 0.158 nan 8.280 nan 0.000 0.522 160 A N 0.454 123.211 122.820 -0.106 0.000 1.877 160 A HA -0.178 4.140 4.320 -0.002 0.000 0.216 160 A C 1.739 179.241 177.584 -0.138 0.000 1.186 160 A CA 1.949 53.886 52.037 -0.167 0.000 0.620 160 A CB -0.814 18.213 19.000 0.045 0.000 0.822 160 A HN 0.572 nan 8.150 nan 0.000 0.443 161 D N 0.358 120.715 120.400 -0.072 0.000 2.363 161 D HA 0.214 4.853 4.640 -0.002 0.000 0.220 161 D C 0.977 177.237 176.300 -0.066 0.000 0.994 161 D CA 0.797 54.767 54.000 -0.050 0.000 0.890 161 D CB -0.514 40.273 40.800 -0.021 0.000 0.906 161 D HN 0.454 nan 8.370 nan 0.000 0.530 162 A N 0.898 123.657 122.820 -0.102 0.000 2.608 162 A HA -0.132 4.187 4.320 -0.002 0.000 0.239 162 A C 1.130 178.673 177.584 -0.068 0.000 1.018 162 A CA 0.489 52.475 52.037 -0.085 0.000 0.766 162 A CB 0.336 19.264 19.000 -0.120 0.000 0.928 162 A HN -0.031 nan 8.150 nan 0.000 0.512 163 K N 0.363 120.738 120.400 -0.043 0.000 2.356 163 K HA 0.123 4.441 4.320 -0.002 0.000 0.195 163 K C 0.863 177.445 176.600 -0.031 0.000 1.037 163 K CA 1.157 57.424 56.287 -0.033 0.000 1.014 163 K CB 0.357 32.844 32.500 -0.021 0.000 0.815 163 K HN 0.919 nan 8.250 nan 0.000 0.507 164 T N -3.076 111.460 114.554 -0.030 0.000 2.865 164 T HA 0.276 4.624 4.350 -0.002 0.000 0.294 164 T C 0.004 174.690 174.700 -0.023 0.000 1.119 164 T CA -0.852 61.234 62.100 -0.022 0.000 1.007 164 T CB 1.560 70.419 68.868 -0.013 0.000 1.225 164 T HN -0.239 nan 8.240 nan 0.000 0.515 165 D N 0.465 120.856 120.400 -0.014 0.000 2.178 165 D HA 0.100 4.739 4.640 -0.002 0.000 0.202 165 D C 2.227 178.530 176.300 0.005 0.000 0.974 165 D CA 1.551 55.548 54.000 -0.006 0.000 0.841 165 D CB -0.539 40.261 40.800 0.001 0.000 0.953 165 D HN 0.712 nan 8.370 nan 0.000 0.478 166 A N 0.698 123.520 122.820 0.003 0.000 1.873 166 A HA -0.188 4.130 4.320 -0.002 0.000 0.215 166 A C 2.113 179.704 177.584 0.011 0.000 1.186 166 A CA 1.479 53.521 52.037 0.008 0.000 0.616 166 A CB -0.589 18.413 19.000 0.004 0.000 0.823 166 A HN 0.197 nan 8.150 nan 0.000 0.442 167 E N -0.721 119.480 120.200 0.002 0.000 2.118 167 E HA -0.276 4.073 4.350 -0.002 0.000 0.195 167 E C 2.221 178.830 176.600 0.015 0.000 0.992 167 E CA 1.464 57.865 56.400 0.002 0.000 0.804 167 E CB -0.097 29.596 29.700 -0.012 0.000 0.741 167 E HN 0.771 nan 8.360 nan 0.000 0.458 168 Q N -0.363 119.441 119.800 0.006 0.000 2.046 168 Q HA -0.130 4.209 4.340 -0.002 0.000 0.200 168 Q C 2.041 178.117 176.000 0.127 0.000 0.975 168 Q CA 1.328 57.147 55.803 0.026 0.000 0.836 168 Q CB -0.120 28.588 28.738 -0.050 0.000 0.896 168 Q HN 0.299 nan 8.270 nan 0.000 0.428 169 A N 0.769 123.639 122.820 0.083 0.000 1.969 169 A HA -0.253 4.066 4.320 -0.002 0.000 0.218 169 A C 1.973 179.598 177.584 0.068 0.000 1.169 169 A CA 1.617 53.703 52.037 0.083 0.000 0.635 169 A CB -0.691 18.340 19.000 0.051 0.000 0.810 169 A HN 0.623 nan 8.150 nan 0.000 0.445 170 Q N -0.623 119.208 119.800 0.052 0.000 2.079 170 Q HA -0.203 4.136 4.340 -0.002 0.000 0.200 170 Q C 1.635 177.663 176.000 0.046 0.000 0.974 170 Q CA 1.583 57.407 55.803 0.036 0.000 0.840 170 Q CB -0.194 28.557 28.738 0.022 0.000 0.898 170 Q HN 0.562 nan 8.270 nan 0.000 0.430 171 E N 0.893 121.140 120.200 0.080 0.000 2.150 171 E HA -0.137 4.211 4.350 -0.002 0.000 0.193 171 E C 2.090 178.747 176.600 0.095 0.000 0.985 171 E CA 0.559 57.020 56.400 0.101 0.000 0.814 171 E CB -0.224 29.571 29.700 0.159 0.000 0.752 171 E HN 0.444 nan 8.360 nan 0.000 0.466 172 L N 0.381 121.681 121.223 0.129 0.000 2.017 172 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 172 L C 2.288 179.141 176.870 -0.029 0.000 1.073 172 L CA 1.457 56.296 54.840 -0.001 0.000 0.745 172 L CB -0.340 41.758 42.059 0.064 0.000 0.894 172 L HN 0.064 nan 8.230 nan 0.000 0.432 173 A N -0.236 122.588 122.820 0.006 0.000 1.933 173 A HA -0.267 4.052 4.320 -0.002 0.000 0.218 173 A C 2.371 179.949 177.584 -0.010 0.000 1.175 173 A CA 1.721 53.757 52.037 -0.003 0.000 0.628 173 A CB -0.611 18.392 19.000 0.005 0.000 0.814 173 A HN 0.455 nan 8.150 nan 0.000 0.444 174 R N -0.330 120.166 120.500 -0.006 0.000 2.081 174 R HA -0.088 4.251 4.340 -0.002 0.000 0.235 174 R C 1.914 178.204 176.300 -0.016 0.000 1.131 174 R CA 1.725 57.819 56.100 -0.010 0.000 0.960 174 R CB -0.361 29.936 30.300 -0.006 0.000 0.856 174 R HN 0.568 nan 8.270 nan 0.000 0.436 175 I N 0.462 121.012 120.570 -0.033 0.000 2.163 175 I HA -0.218 3.950 4.170 -0.002 0.000 0.240 175 I C 2.603 178.696 176.117 -0.039 0.000 1.081 175 I CA 1.235 62.505 61.300 -0.051 0.000 1.353 175 I CB -0.411 37.520 38.000 -0.115 0.000 1.054 175 I HN 0.266 nan 8.210 nan 0.000 0.407 176 A N 0.709 123.501 122.820 -0.047 0.000 1.883 176 A HA -0.290 4.029 4.320 -0.002 0.000 0.217 176 A C 2.385 179.969 177.584 -0.000 0.000 1.186 176 A CA 2.099 54.119 52.037 -0.030 0.000 0.624 176 A CB -0.628 18.353 19.000 -0.030 0.000 0.822 176 A HN 0.342 nan 8.150 nan 0.000 0.444 177 K N -0.474 119.928 120.400 0.004 0.000 2.063 177 K HA -0.113 4.206 4.320 -0.002 0.000 0.208 177 K C 2.162 178.799 176.600 0.062 0.000 1.048 177 K CA 1.229 57.529 56.287 0.022 0.000 0.928 177 K CB -0.324 32.177 32.500 0.001 0.000 0.713 177 K HN 0.394 nan 8.250 nan 0.000 0.442 178 A N 0.985 123.837 122.820 0.054 0.000 1.902 178 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 178 A C 2.309 179.956 177.584 0.105 0.000 1.181 178 A CA 1.863 53.961 52.037 0.102 0.000 0.623 178 A CB -0.773 18.259 19.000 0.053 0.000 0.818 178 A HN 0.473 nan 8.150 nan 0.000 0.443 179 A N -1.024 121.823 122.820 0.046 0.000 1.902 179 A HA -0.087 4.231 4.320 -0.002 0.000 0.217 179 A C 2.308 179.905 177.584 0.021 0.000 1.181 179 A CA 2.311 54.360 52.037 0.020 0.000 0.623 179 A CB -1.263 17.738 19.000 0.002 0.000 0.818 179 A HN 0.431 nan 8.150 nan 0.000 0.443 180 T N -0.746 113.835 114.554 0.046 0.000 2.708 180 T HA -0.121 4.227 4.350 -0.002 0.000 0.266 180 T C 1.626 176.373 174.700 0.077 0.000 1.037 180 T CA 1.560 63.689 62.100 0.048 0.000 1.146 180 T CB -0.386 68.516 68.868 0.057 0.000 0.865 180 T HN 0.472 nan 8.240 nan 0.000 0.435 181 F N 2.406 122.342 119.950 -0.024 0.000 2.102 181 F HA 0.027 4.553 4.527 -0.002 0.000 0.298 181 F C 2.419 178.203 175.800 -0.027 0.000 1.105 181 F CA 0.801 58.787 58.000 -0.024 0.000 1.239 181 F CB -0.939 38.047 39.000 -0.022 0.000 0.991 181 F HN 0.140 nan 8.300 nan 0.000 0.474 182 A N 0.619 123.299 122.820 -0.233 0.000 1.877 182 A HA -0.056 4.263 4.320 -0.002 0.000 0.216 182 A C 2.488 179.921 177.584 -0.252 0.000 1.186 182 A CA 2.075 53.927 52.037 -0.309 0.000 0.620 182 A CB -1.660 17.259 19.000 -0.135 0.000 0.822 182 A HN 0.521 nan 8.150 nan 0.000 0.443 183 A N 0.367 123.096 122.820 -0.151 0.000 1.917 183 A HA -0.179 4.140 4.320 -0.002 0.000 0.219 183 A C 2.528 180.028 177.584 -0.140 0.000 1.182 183 A CA 2.695 54.656 52.037 -0.127 0.000 0.633 183 A CB -1.128 17.828 19.000 -0.073 0.000 0.819 183 A HN 1.162 nan 8.150 nan 0.000 0.448 184 S N -0.873 114.740 115.700 -0.145 0.000 2.419 184 S HA -0.057 4.412 4.470 -0.002 0.000 0.233 184 S C 1.331 175.828 174.600 -0.173 0.000 1.016 184 S CA 1.346 59.473 58.200 -0.122 0.000 0.974 184 S CB -0.321 62.844 63.200 -0.058 0.000 0.786 184 S HN 0.215 nan 8.310 nan 0.000 0.492 185 L N 1.649 122.702 121.223 -0.284 0.000 2.612 185 L HA 0.366 4.705 4.340 -0.002 0.000 0.230 185 L C 1.937 178.698 176.870 -0.182 0.000 1.140 185 L CA 0.818 55.502 54.840 -0.259 0.000 0.896 185 L CB -1.227 40.606 42.059 -0.376 0.000 1.065 185 L HN 0.649 nan 8.230 nan 0.000 0.447 186 G N -0.494 108.208 108.800 -0.163 0.000 2.159 186 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.256 186 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.256 186 G C 0.446 175.242 174.900 -0.174 0.000 0.977 186 G CA 0.204 45.218 45.100 -0.143 0.000 0.652 186 G HN 0.331 nan 8.290 nan 0.000 0.531 187 L N 0.001 121.108 121.223 -0.193 0.000 2.418 187 L HA 0.481 4.820 4.340 -0.002 0.000 0.265 187 L C 0.929 177.634 176.870 -0.274 0.000 1.143 187 L CA -0.373 54.337 54.840 -0.218 0.000 0.809 187 L CB 0.801 42.756 42.059 -0.175 0.000 1.124 187 L HN 0.013 nan 8.230 nan 0.000 0.456 188 K N 1.230 121.360 120.400 -0.451 0.000 2.156 188 K HA 0.535 4.854 4.320 -0.002 0.000 0.271 188 K C -1.083 175.329 176.600 -0.314 0.000 0.995 188 K CA -0.513 55.436 56.287 -0.564 0.000 0.890 188 K CB 2.240 33.971 32.500 -1.282 0.000 1.073 188 K HN 0.308 nan 8.250 nan 0.000 0.454 189 V N 3.543 123.403 119.914 -0.090 0.000 2.540 189 V HA 0.452 4.571 4.120 -0.002 0.000 0.302 189 V C -1.245 174.940 176.094 0.152 0.000 1.035 189 V CA -0.599 61.731 62.300 0.051 0.000 0.873 189 V CB 1.552 33.379 31.823 0.006 0.000 0.992 189 V HN 0.736 nan 8.190 nan 0.000 0.428 190 N N 3.933 122.737 118.700 0.173 0.000 2.525 190 N HA 0.948 5.687 4.740 -0.002 0.000 0.288 190 N C -0.612 174.959 175.510 0.102 0.000 1.242 190 N CA -0.006 53.130 53.050 0.144 0.000 0.905 190 N CB 2.107 40.664 38.487 0.117 0.000 1.258 190 N HN 1.092 nan 8.380 nan 0.000 0.551 191 A N -1.086 121.787 122.820 0.088 0.000 2.606 191 A HA 0.914 5.232 4.320 -0.002 0.000 0.293 191 A C -0.672 176.985 177.584 0.122 0.000 1.082 191 A CA -0.166 51.933 52.037 0.104 0.000 0.685 191 A CB 1.658 20.688 19.000 0.050 0.000 1.284 191 A HN 0.826 nan 8.150 nan 0.000 0.408 192 G N -0.056 108.868 108.800 0.206 0.000 2.361 192 G HA2 0.597 4.556 3.960 -0.002 0.000 0.299 192 G HA3 0.597 4.556 3.960 -0.002 0.000 0.299 192 G C -1.317 173.813 174.900 0.384 0.000 1.544 192 G CA -0.017 45.194 45.100 0.186 0.000 0.860 192 G HN 2.019 nan 8.290 nan 0.000 0.610 193 H N -0.978 118.206 119.070 0.189 0.000 6.287 193 H HA 0.146 4.701 4.556 -0.002 0.000 0.885 193 H C 1.050 176.505 175.328 0.211 0.000 1.964 193 H CA 1.386 57.574 56.048 0.233 0.000 1.392 193 H CB -0.709 29.340 29.762 0.479 0.000 4.662 193 H HN 2.598 nan 8.280 nan 0.000 0.693 194 G N 2.932 111.903 108.800 0.284 0.000 2.179 194 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.260 194 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.260 194 G C 0.588 175.588 174.900 0.167 0.000 0.977 194 G CA 0.247 45.483 45.100 0.227 0.000 0.641 194 G HN 0.504 nan 8.290 nan 0.000 0.533 195 L N 1.890 123.199 121.223 0.143 0.000 2.499 195 L HA 0.456 4.795 4.340 -0.002 0.000 0.273 195 L C 1.316 178.199 176.870 0.021 0.000 1.195 195 L CA 0.994 55.892 54.840 0.098 0.000 0.882 195 L CB 0.556 42.647 42.059 0.053 0.000 1.133 195 L HN 0.520 nan 8.230 nan 0.000 0.483 196 T N -1.517 113.049 114.554 0.020 0.000 2.831 196 T HA 0.327 4.676 4.350 -0.002 0.000 0.287 196 T C 0.867 175.504 174.700 -0.105 0.000 1.070 196 T CA -0.625 61.463 62.100 -0.021 0.000 1.010 196 T CB 0.698 69.641 68.868 0.126 0.000 1.264 196 T HN 0.353 nan 8.240 nan 0.000 0.532 197 Y N -0.142 120.167 120.300 0.016 0.000 2.274 197 Y HA -0.026 4.522 4.550 -0.003 0.000 0.290 197 Y C 2.375 178.161 175.900 -0.189 0.000 1.145 197 Y CA 1.693 59.728 58.100 -0.108 0.000 1.203 197 Y CB -0.502 37.845 38.460 -0.189 0.000 0.984 197 Y HN 0.772 nan 8.280 nan 0.000 0.533 198 H N -1.363 117.798 119.070 0.152 0.000 2.551 198 H HA 0.099 4.654 4.556 -0.002 0.000 0.271 198 H C 1.147 176.522 175.328 0.077 0.000 0.984 198 H CA 0.722 56.831 56.048 0.101 0.000 1.164 198 H CB -0.007 29.802 29.762 0.078 0.000 1.437 198 H HN 0.532 nan 8.280 nan 0.000 0.550 199 N N -0.833 117.966 118.700 0.165 0.000 2.143 199 N HA -0.024 4.715 4.740 -0.002 0.000 0.222 199 N C 1.107 176.761 175.510 0.240 0.000 1.264 199 N CA 0.190 53.354 53.050 0.190 0.000 0.897 199 N CB 0.269 38.813 38.487 0.096 0.000 1.092 199 N HN 0.065 nan 8.380 nan 0.000 0.516 200 V N 1.898 121.882 119.914 0.116 0.000 2.427 200 V HA -0.156 3.963 4.120 -0.002 0.000 0.248 200 V C 2.209 178.328 176.094 0.041 0.000 1.051 200 V CA 1.758 64.094 62.300 0.059 0.000 1.048 200 V CB -0.456 31.343 31.823 -0.039 0.000 0.666 200 V HN 0.218 nan 8.190 nan 0.000 0.456 201 K N 0.225 120.653 120.400 0.046 0.000 2.044 201 K HA -0.186 4.133 4.320 -0.002 0.000 0.210 201 K C 2.257 178.872 176.600 0.025 0.000 1.049 201 K CA 1.678 57.983 56.287 0.031 0.000 0.927 201 K CB -0.534 31.989 32.500 0.038 0.000 0.713 201 K HN 0.578 nan 8.250 nan 0.000 0.443 202 A N 1.276 124.130 122.820 0.055 0.000 1.972 202 A HA -0.148 4.171 4.320 -0.002 0.000 0.219 202 A C 1.997 179.541 177.584 -0.068 0.000 1.169 202 A CA 1.219 53.269 52.037 0.022 0.000 0.635 202 A CB -0.369 18.686 19.000 0.092 0.000 0.810 202 A HN 0.132 nan 8.150 nan 0.000 0.446 203 I N -0.555 119.952 120.570 -0.104 0.000 2.406 203 I HA -0.103 4.066 4.170 -0.002 0.000 0.249 203 I C 2.816 178.887 176.117 -0.078 0.000 1.122 203 I CA 1.285 62.488 61.300 -0.162 0.000 1.431 203 I CB -1.490 36.404 38.000 -0.177 0.000 1.087 203 I HN 0.341 nan 8.210 nan 0.000 0.424 204 A N 0.884 123.678 122.820 -0.043 0.000 2.067 204 A HA 0.009 4.328 4.320 -0.002 0.000 0.219 204 A C 2.479 180.049 177.584 -0.025 0.000 1.158 204 A CA 1.416 53.435 52.037 -0.030 0.000 0.661 204 A CB -0.499 18.488 19.000 -0.023 0.000 0.801 204 A HN 0.380 nan 8.150 nan 0.000 0.452 205 A N -0.083 122.723 122.820 -0.024 0.000 2.015 205 A HA 0.122 4.441 4.320 -0.002 0.000 0.219 205 A C 1.030 178.602 177.584 -0.020 0.000 1.163 205 A CA 0.307 52.334 52.037 -0.016 0.000 0.646 205 A CB -0.529 18.465 19.000 -0.010 0.000 0.806 205 A HN 0.476 nan 8.150 nan 0.000 0.448 206 I N 1.117 121.668 120.570 -0.032 0.000 2.671 206 I HA 0.004 4.173 4.170 -0.002 0.000 0.285 206 I C -1.419 174.690 176.117 -0.015 0.000 1.148 206 I CA -1.269 60.014 61.300 -0.028 0.000 1.386 206 I CB 0.880 38.854 38.000 -0.043 0.000 1.406 206 I HN 0.123 nan 8.210 nan 0.000 0.540 207 P HA -0.184 nan 4.420 nan 0.000 0.216 207 P C 1.041 178.344 177.300 0.005 0.000 1.153 207 P CA 1.281 64.380 63.100 -0.002 0.000 0.858 207 P CB 0.229 31.928 31.700 -0.001 0.000 0.789 208 E N -1.461 118.741 120.200 0.003 0.000 2.265 208 E HA -0.060 4.289 4.350 -0.002 0.000 0.196 208 E C 0.653 177.271 176.600 0.030 0.000 0.996 208 E CA 0.553 56.957 56.400 0.008 0.000 0.832 208 E CB -0.704 28.995 29.700 -0.003 0.000 0.756 208 E HN 0.172 nan 8.360 nan 0.000 0.491 209 M N 0.866 120.482 119.600 0.027 0.000 2.284 209 M HA -0.074 4.405 4.480 -0.002 0.000 0.351 209 M C 1.285 177.637 176.300 0.086 0.000 1.443 209 M CA 0.917 56.246 55.300 0.049 0.000 1.031 209 M CB 0.143 32.752 32.600 0.015 0.000 1.893 209 M HN 0.198 nan 8.290 nan 0.000 0.456 210 H N 1.965 121.055 119.070 0.035 0.000 2.439 210 H HA 0.275 4.829 4.556 -0.002 0.000 0.299 210 H C -0.249 175.109 175.328 0.050 0.000 1.033 210 H CA 0.805 56.890 56.048 0.063 0.000 1.348 210 H CB 1.046 30.891 29.762 0.138 0.000 1.449 210 H HN 0.743 nan 8.280 nan 0.000 0.544 211 E N 0.439 120.684 120.200 0.076 0.000 2.363 211 E HA 0.301 4.650 4.350 -0.002 0.000 0.281 211 E C -1.603 174.996 176.600 -0.002 0.000 0.953 211 E CA -0.529 55.852 56.400 -0.031 0.000 0.778 211 E CB 2.188 31.869 29.700 -0.032 0.000 1.220 211 E HN 0.194 nan 8.360 nan 0.000 0.431 212 L N 3.239 124.441 121.223 -0.034 0.000 2.296 212 L HA 0.497 4.836 4.340 -0.002 0.000 0.286 212 L C -0.254 176.588 176.870 -0.047 0.000 1.023 212 L CA -0.973 53.852 54.840 -0.024 0.000 0.812 212 L CB 1.355 43.396 42.059 -0.030 0.000 1.223 212 L HN 0.344 nan 8.230 nan 0.000 0.421 213 N N 4.997 123.672 118.700 -0.042 0.000 2.437 213 N HA 0.575 5.314 4.740 -0.002 0.000 0.259 213 N C -0.877 174.583 175.510 -0.084 0.000 0.983 213 N CA -0.191 52.812 53.050 -0.078 0.000 0.937 213 N CB 2.181 40.610 38.487 -0.097 0.000 1.122 213 N HN 0.456 nan 8.380 nan 0.000 0.499 214 I N 0.210 120.720 120.570 -0.099 0.000 2.582 214 I HA 0.441 4.609 4.170 -0.002 0.000 0.292 214 I C 0.971 177.015 176.117 -0.122 0.000 1.066 214 I CA -0.668 60.569 61.300 -0.105 0.000 1.053 214 I CB 2.350 40.284 38.000 -0.109 0.000 1.241 214 I HN 0.498 nan 8.210 nan 0.000 0.421 215 G N 1.865 110.586 108.800 -0.133 0.000 2.443 215 G HA2 -0.022 3.936 3.960 -0.002 0.000 0.188 215 G HA3 -0.022 3.936 3.960 -0.002 0.000 0.188 215 G C 1.087 175.930 174.900 -0.094 0.000 1.654 215 G CA 0.300 45.305 45.100 -0.158 0.000 0.685 215 G HN 0.636 nan 8.290 nan 0.000 0.694 216 H N 1.290 120.247 119.070 -0.188 0.000 2.292 216 H HA -0.144 4.411 4.556 -0.002 0.000 0.292 216 H C 2.684 178.060 175.328 0.081 0.000 1.100 216 H CA 2.998 59.053 56.048 0.010 0.000 1.238 216 H CB -0.320 29.508 29.762 0.111 0.000 1.355 216 H HN 0.340 nan 8.280 nan 0.000 0.484 217 A N 0.350 123.180 122.820 0.016 0.000 1.908 217 A HA -0.157 4.162 4.320 -0.002 0.000 0.218 217 A C 2.708 180.349 177.584 0.094 0.000 1.181 217 A CA 1.815 53.866 52.037 0.023 0.000 0.627 217 A CB -0.843 18.165 19.000 0.014 0.000 0.818 217 A HN 0.538 nan 8.150 nan 0.000 0.445 218 I N -0.067 120.523 120.570 0.034 0.000 2.142 218 I HA -0.227 3.942 4.170 -0.002 0.000 0.240 218 I C 2.160 178.320 176.117 0.071 0.000 1.078 218 I CA 0.996 62.359 61.300 0.104 0.000 1.343 218 I CB -0.329 37.682 38.000 0.017 0.000 1.046 218 I HN 0.241 nan 8.210 nan 0.000 0.405 219 I N 1.050 121.623 120.570 0.005 0.000 2.286 219 I HA -0.185 3.984 4.170 -0.002 0.000 0.248 219 I C 2.700 178.802 176.117 -0.025 0.000 1.115 219 I CA 1.703 63.007 61.300 0.006 0.000 1.392 219 I CB -2.155 35.871 38.000 0.043 0.000 1.065 219 I HN 0.239 nan 8.210 nan 0.000 0.418 220 G N 0.470 109.205 108.800 -0.110 0.000 2.448 220 G HA2 -0.286 3.672 3.960 -0.002 0.000 0.219 220 G HA3 -0.286 3.672 3.960 -0.002 0.000 0.219 220 G C 1.923 176.804 174.900 -0.031 0.000 1.127 220 G CA 0.788 45.816 45.100 -0.120 0.000 0.766 220 G HN 0.282 nan 8.290 nan 0.000 0.552 221 R N 0.581 121.089 120.500 0.013 0.000 2.100 221 R HA 0.322 4.661 4.340 -0.002 0.000 0.220 221 R C 2.744 179.028 176.300 -0.027 0.000 1.091 221 R CA 1.391 57.473 56.100 -0.029 0.000 0.986 221 R CB -0.591 29.662 30.300 -0.079 0.000 0.888 221 R HN 0.160 nan 8.270 nan 0.000 0.444 222 A N 0.622 123.446 122.820 0.006 0.000 1.908 222 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 222 A C 2.203 179.788 177.584 0.000 0.000 1.181 222 A CA 1.960 54.002 52.037 0.007 0.000 0.627 222 A CB -1.106 17.908 19.000 0.023 0.000 0.818 222 A HN 0.308 nan 8.150 nan 0.000 0.445 223 V N -3.018 116.896 119.914 0.001 0.000 2.469 223 V HA -0.274 3.845 4.120 -0.002 0.000 0.251 223 V C 2.175 178.266 176.094 -0.005 0.000 1.064 223 V CA 2.152 64.454 62.300 0.003 0.000 1.066 223 V CB -0.907 30.921 31.823 0.007 0.000 0.667 223 V HN 0.452 nan 8.190 nan 0.000 0.461 224 M N -0.146 119.445 119.600 -0.016 0.000 2.325 224 M HA 0.077 4.556 4.480 -0.002 0.000 0.265 224 M C 2.162 178.446 176.300 -0.027 0.000 1.094 224 M CA 1.822 57.108 55.300 -0.022 0.000 1.161 224 M CB -0.970 31.611 32.600 -0.033 0.000 1.358 224 M HN 0.475 nan 8.290 nan 0.000 0.446 225 T N -0.439 114.095 114.554 -0.034 0.000 2.985 225 T HA 0.411 4.760 4.350 -0.002 0.000 0.254 225 T C 0.279 174.966 174.700 -0.022 0.000 1.021 225 T CA 0.802 62.880 62.100 -0.036 0.000 0.957 225 T CB 0.347 69.175 68.868 -0.066 0.000 1.047 225 T HN 0.621 nan 8.240 nan 0.000 0.511 226 G N 0.907 109.701 108.800 -0.011 0.000 2.911 226 G HA2 -0.114 3.844 3.960 -0.002 0.000 0.686 226 G HA3 -0.114 3.844 3.960 -0.002 0.000 0.686 226 G C 0.360 175.265 174.900 0.009 0.000 1.136 226 G CA -0.295 44.805 45.100 0.000 0.000 0.764 226 G HN 0.236 nan 8.290 nan 0.000 0.626 227 L N 1.354 122.589 121.223 0.020 0.000 1.990 227 L HA -0.128 4.210 4.340 -0.002 0.000 0.213 227 L C 3.099 179.988 176.870 0.031 0.000 1.072 227 L CA 2.737 57.594 54.840 0.029 0.000 0.755 227 L CB -0.274 41.805 42.059 0.034 0.000 0.889 227 L HN 0.903 nan 8.230 nan 0.000 0.432 228 K N -0.101 120.315 120.400 0.027 0.000 2.015 228 K HA -0.280 4.038 4.320 -0.002 0.000 0.216 228 K C 1.611 178.225 176.600 0.024 0.000 1.052 228 K CA 2.425 58.728 56.287 0.026 0.000 0.937 228 K CB -0.168 32.344 32.500 0.020 0.000 0.719 228 K HN 0.354 nan 8.250 nan 0.000 0.446 229 D N 0.009 120.418 120.400 0.014 0.000 2.144 229 D HA -0.096 4.543 4.640 -0.002 0.000 0.200 229 D C 1.808 178.121 176.300 0.023 0.000 0.978 229 D CA 1.239 55.244 54.000 0.009 0.000 0.833 229 D CB -0.282 40.511 40.800 -0.012 0.000 0.961 229 D HN 0.405 nan 8.370 nan 0.000 0.470 230 A N 0.612 123.450 122.820 0.031 0.000 1.908 230 A HA -0.152 4.167 4.320 -0.002 0.000 0.218 230 A C 2.487 180.171 177.584 0.167 0.000 1.181 230 A CA 1.302 53.392 52.037 0.089 0.000 0.627 230 A CB -0.672 18.379 19.000 0.086 0.000 0.818 230 A HN 0.162 nan 8.150 nan 0.000 0.445 231 V N -0.472 119.497 119.914 0.093 0.000 2.379 231 V HA -0.146 3.973 4.120 -0.002 0.000 0.245 231 V C 3.028 179.159 176.094 0.063 0.000 1.044 231 V CA 1.687 64.028 62.300 0.069 0.000 1.036 231 V CB -1.114 30.730 31.823 0.036 0.000 0.664 231 V HN 0.600 nan 8.190 nan 0.000 0.453 232 A N -0.657 122.195 122.820 0.052 0.000 1.933 232 A HA -0.204 4.115 4.320 -0.002 0.000 0.218 232 A C 2.224 179.842 177.584 0.056 0.000 1.175 232 A CA 1.605 53.666 52.037 0.040 0.000 0.628 232 A CB -0.381 18.636 19.000 0.027 0.000 0.814 232 A HN 0.497 nan 8.150 nan 0.000 0.444 233 E N -0.992 119.263 120.200 0.090 0.000 2.051 233 E HA -0.200 4.149 4.350 -0.002 0.000 0.192 233 E C 1.959 178.666 176.600 0.180 0.000 0.991 233 E CA 1.572 58.047 56.400 0.125 0.000 0.799 233 E CB -0.368 29.402 29.700 0.118 0.000 0.748 233 E HN 0.581 nan 8.360 nan 0.000 0.449 234 M N 1.329 121.058 119.600 0.216 0.000 2.086 234 M HA -0.176 4.303 4.480 -0.002 0.000 0.261 234 M C 2.029 178.327 176.300 -0.004 0.000 1.067 234 M CA 1.671 56.987 55.300 0.026 0.000 1.116 234 M CB -0.287 32.243 32.600 -0.117 0.000 1.348 234 M HN -0.177 nan 8.290 nan 0.000 0.407 235 K N -0.123 120.282 120.400 0.009 0.000 2.063 235 K HA -0.166 4.153 4.320 -0.002 0.000 0.208 235 K C 2.215 178.816 176.600 0.001 0.000 1.048 235 K CA 1.817 58.102 56.287 -0.005 0.000 0.928 235 K CB -0.464 32.035 32.500 -0.001 0.000 0.713 235 K HN 0.436 nan 8.250 nan 0.000 0.442 236 R N 0.017 120.528 120.500 0.017 0.000 2.073 236 R HA -0.085 4.254 4.340 -0.002 0.000 0.234 236 R C 2.199 178.507 176.300 0.013 0.000 1.134 236 R CA 1.664 57.774 56.100 0.016 0.000 0.952 236 R CB -0.326 29.988 30.300 0.023 0.000 0.850 236 R HN 0.225 nan 8.270 nan 0.000 0.433 237 L N 0.067 121.303 121.223 0.020 0.000 2.046 237 L HA -0.185 4.153 4.340 -0.002 0.000 0.208 237 L C 2.655 179.525 176.870 -0.001 0.000 1.077 237 L CA 1.378 56.227 54.840 0.014 0.000 0.747 237 L CB -0.311 41.761 42.059 0.021 0.000 0.896 237 L HN 0.300 nan 8.230 nan 0.000 0.432 238 M N -0.576 119.016 119.600 -0.013 0.000 2.086 238 M HA -0.219 4.260 4.480 -0.002 0.000 0.261 238 M C 2.237 178.529 176.300 -0.014 0.000 1.067 238 M CA 1.780 57.068 55.300 -0.020 0.000 1.116 238 M CB -0.316 32.264 32.600 -0.033 0.000 1.348 238 M HN 0.205 nan 8.290 nan 0.000 0.407 239 L N -0.681 120.536 121.223 -0.011 0.000 2.141 239 L HA -0.162 4.176 4.340 -0.002 0.000 0.209 239 L C 2.179 179.046 176.870 -0.004 0.000 1.094 239 L CA 1.134 55.968 54.840 -0.009 0.000 0.763 239 L CB -0.745 41.309 42.059 -0.008 0.000 0.908 239 L HN 0.376 nan 8.230 nan 0.000 0.437 240 E N 0.515 120.715 120.200 0.000 0.000 2.051 240 E HA -0.216 4.133 4.350 -0.002 0.000 0.192 240 E C 2.332 178.934 176.600 0.004 0.000 0.991 240 E CA 1.258 57.661 56.400 0.004 0.000 0.799 240 E CB -0.099 29.605 29.700 0.008 0.000 0.748 240 E HN 0.466 nan 8.360 nan 0.000 0.449 241 A N 1.111 123.933 122.820 0.003 0.000 1.940 241 A HA -0.189 4.129 4.320 -0.002 0.000 0.219 241 A C 1.965 179.549 177.584 0.000 0.000 1.176 241 A CA 1.249 53.288 52.037 0.003 0.000 0.631 241 A CB -0.297 18.703 19.000 0.001 0.000 0.814 241 A HN 0.045 nan 8.150 nan 0.000 0.446 242 R N -0.321 120.177 120.500 -0.004 0.000 2.299 242 R HA 0.068 4.407 4.340 -0.002 0.000 0.197 242 R C 1.097 177.396 176.300 -0.002 0.000 0.971 242 R CA 0.647 56.745 56.100 -0.005 0.000 1.030 242 R CB -0.459 29.835 30.300 -0.009 0.000 0.932 242 R HN 0.475 nan 8.270 nan 0.000 0.477 243 G N 0.000 108.800 108.800 0.000 0.000 5.446 243 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 243 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 243 G CA 0.000 45.101 45.100 0.002 0.000 0.502 243 G HN 0.000 nan 8.290 nan 0.000 0.925