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 2xfw_1_D DATA FIRST_RESID -1 DATA SEQUENCE HHHATNLRGV MAALLTPFDQ QQALDKASLR RLVQFNIQQG IDGLYVGGST DATA SEQUENCE GEAFVQSLSE REQVLEIVAE EAKGKIKLIA HVGCVSTAES QQLAASAKRY DATA SEQUENCE GFDAVSAVTP FYYPFSFEEH CDHYRAIIDS ADGLPMVVYN IPALSGVKLT DATA SEQUENCE LDQINTLVTL PGVGALXQTS GDLYQMEQIR REHPDLVLYN GYDNIFASGL DATA SEQUENCE LAGADGGIGS TYNIMGWRYQ GIVKALKEGD IQTAQKLQTE CNKVIDLLIK DATA SEQUENCE TGVFRGLKTV LHYMDVVSVP LCRKPFGPVD EKYLPELKAL AQQLMQERG 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.404 175.328 0.127 0.000 0.993 -1 H CA 0.000 56.098 56.048 0.084 0.000 1.023 -1 H CB 0.000 29.789 29.762 0.044 0.000 1.292 0 H N 0.726 119.898 119.070 0.170 0.000 2.456 0 H HA -0.126 4.429 4.556 -0.001 0.000 0.296 0 H C 2.174 177.568 175.328 0.110 0.000 1.079 0 H CA 1.100 57.209 56.048 0.102 0.000 1.322 0 H CB 0.341 30.134 29.762 0.052 0.000 1.388 0 H HN 0.274 nan 8.280 nan 0.000 0.538 1 H N -0.318 118.874 119.070 0.203 0.000 2.524 1 H HA 0.097 4.652 4.556 -0.002 0.000 0.282 1 H C 1.514 176.912 175.328 0.117 0.000 1.016 1 H CA 1.065 57.185 56.048 0.120 0.000 1.270 1 H CB 0.090 29.896 29.762 0.073 0.000 1.394 1 H HN 0.512 nan 8.280 nan 0.000 0.568 2 A N -0.207 122.781 122.820 0.280 0.000 2.308 2 A HA 0.037 4.356 4.320 -0.001 0.000 0.217 2 A C 2.280 179.949 177.584 0.141 0.000 1.216 2 A CA 0.584 52.733 52.037 0.186 0.000 0.864 2 A CB -0.547 18.535 19.000 0.137 0.000 0.902 2 A HN 0.489 nan 8.150 nan 0.000 0.499 3 T N 0.634 115.279 114.554 0.152 0.000 2.802 3 T HA -0.270 4.079 4.350 -0.001 0.000 0.269 3 T C 1.476 176.227 174.700 0.085 0.000 1.062 3 T CA 1.660 63.813 62.100 0.089 0.000 1.133 3 T CB -0.839 68.093 68.868 0.107 0.000 0.852 3 T HN 0.640 nan 8.240 nan 0.000 0.485 4 N N 1.966 120.735 118.700 0.115 0.000 2.519 4 N HA -0.030 4.709 4.740 -0.001 0.000 0.186 4 N C 1.514 177.092 175.510 0.112 0.000 1.062 4 N CA 0.640 53.752 53.050 0.104 0.000 0.910 4 N CB -0.942 37.609 38.487 0.107 0.000 0.958 4 N HN 0.480 nan 8.380 nan 0.000 0.445 5 L N -0.785 120.512 121.223 0.123 0.000 2.554 5 L HA 0.120 4.459 4.340 -0.001 0.000 0.226 5 L C 1.249 178.230 176.870 0.185 0.000 1.137 5 L CA -0.216 54.729 54.840 0.176 0.000 0.863 5 L CB -0.231 41.949 42.059 0.202 0.000 0.985 5 L HN 0.100 nan 8.230 nan 0.000 0.451 6 R N 0.900 121.450 120.500 0.083 0.000 2.537 6 R HA 0.379 4.718 4.340 -0.001 0.000 0.280 6 R C 0.111 176.496 176.300 0.142 0.000 1.058 6 R CA 0.890 57.017 56.100 0.045 0.000 1.057 6 R CB 0.427 30.727 30.300 -0.001 0.000 0.973 6 R HN 0.184 nan 8.270 nan 0.000 0.438 7 G N 1.144 110.068 108.800 0.208 0.000 2.356 7 G HA2 0.094 4.053 3.960 -0.001 0.000 0.288 7 G HA3 0.094 4.053 3.960 -0.001 0.000 0.288 7 G C -1.811 173.266 174.900 0.296 0.000 1.302 7 G CA -0.766 44.464 45.100 0.218 0.000 0.887 7 G HN 0.467 nan 8.290 nan 0.000 0.521 8 V N 1.741 121.784 119.914 0.215 0.000 2.311 8 V HA 0.610 4.729 4.120 -0.001 0.000 0.275 8 V C 0.243 176.451 176.094 0.191 0.000 1.022 8 V CA -0.108 62.308 62.300 0.194 0.000 0.830 8 V CB 0.760 32.590 31.823 0.010 0.000 1.012 8 V HN 0.596 nan 8.190 nan 0.000 0.452 9 M N 4.124 123.873 119.600 0.248 0.000 2.253 9 M HA 0.664 5.143 4.480 -0.001 0.000 0.314 9 M C 0.001 176.354 176.300 0.089 0.000 1.019 9 M CA -0.545 54.832 55.300 0.128 0.000 0.932 9 M CB 2.107 34.707 32.600 -0.001 0.000 1.606 9 M HN 0.538 nan 8.290 nan 0.000 0.430 10 A N 2.480 125.360 122.820 0.100 0.000 2.450 10 A HA 0.616 4.935 4.320 -0.001 0.000 0.255 10 A C 0.430 177.945 177.584 -0.115 0.000 1.096 10 A CA -0.416 51.608 52.037 -0.021 0.000 0.778 10 A CB 0.165 19.203 19.000 0.062 0.000 1.031 10 A HN 0.941 nan 8.150 nan 0.000 0.494 11 A N 3.078 125.747 122.820 -0.251 0.000 2.437 11 A HA 0.468 4.787 4.320 -0.001 0.000 0.303 11 A C 0.082 177.590 177.584 -0.127 0.000 1.324 11 A CA -0.357 51.584 52.037 -0.159 0.000 0.983 11 A CB -0.553 18.288 19.000 -0.266 0.000 1.142 11 A HN 1.097 nan 8.150 nan 0.000 0.541 12 L N 3.435 124.615 121.223 -0.071 0.000 2.499 12 L HA 0.242 4.581 4.340 -0.001 0.000 0.273 12 L C -0.008 176.772 176.870 -0.151 0.000 1.195 12 L CA 0.407 55.198 54.840 -0.082 0.000 0.882 12 L CB 0.188 42.218 42.059 -0.048 0.000 1.133 12 L HN 0.606 nan 8.230 nan 0.000 0.483 13 L N 4.200 125.329 121.223 -0.157 0.000 2.417 13 L HA 0.305 4.644 4.340 -0.001 0.000 0.268 13 L C 0.456 177.185 176.870 -0.235 0.000 1.158 13 L CA -0.137 54.572 54.840 -0.219 0.000 0.819 13 L CB 0.616 42.571 42.059 -0.172 0.000 1.112 13 L HN 0.585 nan 8.230 nan 0.000 0.458 14 T N 2.969 117.329 114.554 -0.324 0.000 2.781 14 T HA 0.319 4.669 4.350 -0.001 0.000 0.305 14 T C -2.414 171.855 174.700 -0.719 0.000 1.001 14 T CA -1.243 60.581 62.100 -0.459 0.000 0.950 14 T CB 0.991 69.567 68.868 -0.486 0.000 0.955 14 T HN 0.261 nan 8.240 nan 0.000 0.471 15 P HA 0.339 nan 4.420 nan 0.000 0.271 15 P C -0.828 176.124 177.300 -0.581 0.000 1.216 15 P CA -0.221 62.623 63.100 -0.427 0.000 0.771 15 P CB 0.363 31.933 31.700 -0.216 0.000 0.864 16 F N 1.020 120.950 119.950 -0.033 0.000 2.598 16 F HA 0.420 4.946 4.527 -0.002 0.000 0.327 16 F C 0.844 176.629 175.800 -0.024 0.000 1.057 16 F CA -0.551 57.435 58.000 -0.022 0.000 0.957 16 F CB 0.867 39.860 39.000 -0.011 0.000 1.278 16 F HN 0.266 nan 8.300 nan 0.000 0.484 17 D N -0.583 119.936 120.400 0.197 0.000 2.564 17 D HA 0.229 4.868 4.640 -0.001 0.000 0.273 17 D C 0.614 176.958 176.300 0.072 0.000 1.192 17 D CA -0.490 53.566 54.000 0.093 0.000 1.080 17 D CB 0.321 41.157 40.800 0.061 0.000 1.160 17 D HN 0.422 nan 8.370 nan 0.000 0.607 18 Q N -1.454 118.367 119.800 0.035 0.000 2.369 18 Q HA -0.075 4.264 4.340 -0.001 0.000 0.206 18 Q C 1.254 177.263 176.000 0.014 0.000 0.963 18 Q CA 1.343 57.157 55.803 0.018 0.000 0.894 18 Q CB -0.041 28.701 28.738 0.007 0.000 0.965 18 Q HN 0.367 nan 8.270 nan 0.000 0.475 19 Q N -0.150 119.663 119.800 0.020 0.000 2.444 19 Q HA 0.022 4.362 4.340 -0.001 0.000 0.206 19 Q C 0.060 176.060 176.000 0.000 0.000 0.948 19 Q CA 0.413 56.223 55.803 0.011 0.000 0.946 19 Q CB 0.391 29.139 28.738 0.017 0.000 1.027 19 Q HN 0.478 nan 8.270 nan 0.000 0.513 20 Q N -1.941 117.859 119.800 0.002 0.000 2.374 20 Q HA -0.184 4.155 4.340 -0.001 0.000 0.218 20 Q C -0.038 175.960 176.000 -0.003 0.000 0.691 20 Q CA 0.852 56.615 55.803 -0.066 0.000 1.340 20 Q CB -1.999 26.655 28.738 -0.140 0.000 1.498 20 Q HN 0.424 nan 8.270 nan 0.000 0.739 21 A N 0.778 123.651 122.820 0.088 0.000 2.332 21 A HA 0.518 4.837 4.320 -0.001 0.000 0.258 21 A C 0.588 178.335 177.584 0.272 0.000 1.087 21 A CA -0.402 51.715 52.037 0.134 0.000 0.802 21 A CB 0.318 19.365 19.000 0.077 0.000 1.042 21 A HN 0.267 nan 8.150 nan 0.000 0.489 22 L N 1.151 122.520 121.223 0.244 0.000 2.559 22 L HA 0.017 4.356 4.340 -0.001 0.000 0.282 22 L C 0.150 177.055 176.870 0.058 0.000 1.232 22 L CA 0.184 55.110 54.840 0.144 0.000 0.885 22 L CB 0.148 42.244 42.059 0.062 0.000 1.131 22 L HN 0.681 nan 8.230 nan 0.000 0.498 23 D N 3.073 123.466 120.400 -0.013 0.000 2.485 23 D HA 0.139 4.778 4.640 -0.001 0.000 0.229 23 D C 0.659 176.925 176.300 -0.056 0.000 1.101 23 D CA -0.331 53.655 54.000 -0.025 0.000 0.906 23 D CB 0.925 41.708 40.800 -0.027 0.000 1.019 23 D HN 0.374 nan 8.370 nan 0.000 0.516 24 K N 1.706 122.084 120.400 -0.037 0.000 2.155 24 K HA 0.001 4.320 4.320 -0.001 0.000 0.203 24 K C 1.839 178.416 176.600 -0.040 0.000 1.052 24 K CA 0.871 57.132 56.287 -0.044 0.000 0.948 24 K CB 0.230 32.711 32.500 -0.032 0.000 0.728 24 K HN 0.367 nan 8.250 nan 0.000 0.448 25 A N 1.075 123.877 122.820 -0.029 0.000 1.902 25 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 25 A C 2.183 179.748 177.584 -0.031 0.000 1.181 25 A CA 1.805 53.827 52.037 -0.025 0.000 0.623 25 A CB -0.488 18.503 19.000 -0.016 0.000 0.818 25 A HN 0.147 nan 8.150 nan 0.000 0.443 26 S N -0.674 115.001 115.700 -0.041 0.000 2.406 26 S HA -0.082 4.388 4.470 -0.001 0.000 0.228 26 S C 1.822 176.384 174.600 -0.064 0.000 1.020 26 S CA 1.152 59.321 58.200 -0.053 0.000 0.965 26 S CB -0.363 62.801 63.200 -0.060 0.000 0.798 26 S HN 0.485 nan 8.310 nan 0.000 0.488 27 L N 2.376 123.554 121.223 -0.075 0.000 2.012 27 L HA -0.089 4.250 4.340 -0.001 0.000 0.210 27 L C 2.214 179.058 176.870 -0.043 0.000 1.073 27 L CA 1.780 56.574 54.840 -0.077 0.000 0.748 27 L CB -0.481 41.524 42.059 -0.090 0.000 0.891 27 L HN 0.133 nan 8.230 nan 0.000 0.431 28 R N -0.930 119.549 120.500 -0.035 0.000 2.091 28 R HA -0.184 4.155 4.340 -0.001 0.000 0.238 28 R C 2.487 178.787 176.300 0.001 0.000 1.136 28 R CA 1.712 57.800 56.100 -0.019 0.000 0.959 28 R CB -0.475 29.813 30.300 -0.020 0.000 0.856 28 R HN 0.362 nan 8.270 nan 0.000 0.437 29 R N 0.640 121.139 120.500 -0.003 0.000 2.081 29 R HA -0.149 4.190 4.340 -0.001 0.000 0.235 29 R C 2.214 178.545 176.300 0.052 0.000 1.131 29 R CA 1.225 57.334 56.100 0.015 0.000 0.960 29 R CB -0.240 30.050 30.300 -0.018 0.000 0.856 29 R HN 0.104 nan 8.270 nan 0.000 0.436 30 L N 0.251 121.487 121.223 0.022 0.000 2.093 30 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 30 L C 1.981 178.921 176.870 0.117 0.000 1.085 30 L CA 1.383 56.261 54.840 0.064 0.000 0.755 30 L CB -0.264 41.792 42.059 -0.004 0.000 0.904 30 L HN -0.033 nan 8.230 nan 0.000 0.435 31 V N -0.425 119.524 119.914 0.058 0.000 2.295 31 V HA -0.294 3.825 4.120 -0.001 0.000 0.246 31 V C 2.659 178.795 176.094 0.070 0.000 1.049 31 V CA 1.756 64.085 62.300 0.048 0.000 1.024 31 V CB -0.692 31.137 31.823 0.010 0.000 0.648 31 V HN 0.500 nan 8.190 nan 0.000 0.447 32 Q N -1.149 118.696 119.800 0.076 0.000 2.119 32 Q HA -0.162 4.177 4.340 -0.001 0.000 0.201 32 Q C 2.062 178.136 176.000 0.124 0.000 0.972 32 Q CA 1.602 57.451 55.803 0.076 0.000 0.847 32 Q CB -0.586 28.190 28.738 0.064 0.000 0.903 32 Q HN 0.657 nan 8.270 nan 0.000 0.433 33 F N 2.366 122.325 119.950 0.015 0.000 2.095 33 F HA -0.191 4.335 4.527 -0.002 0.000 0.298 33 F C 1.910 177.743 175.800 0.054 0.000 1.104 33 F CA 1.279 59.299 58.000 0.034 0.000 1.232 33 F CB -0.267 38.756 39.000 0.038 0.000 0.987 33 F HN 0.107 nan 8.300 nan 0.000 0.475 34 N N 0.773 119.553 118.700 0.132 0.000 2.104 34 N HA -0.205 4.535 4.740 -0.001 0.000 0.190 34 N C 2.091 177.595 175.510 -0.010 0.000 1.024 34 N CA 2.011 55.088 53.050 0.044 0.000 0.853 34 N CB -0.404 38.139 38.487 0.093 0.000 1.008 34 N HN 0.358 nan 8.380 nan 0.000 0.424 35 I N 1.607 122.179 120.570 0.004 0.000 2.179 35 I HA -0.284 3.885 4.170 -0.001 0.000 0.242 35 I C 2.307 178.402 176.117 -0.037 0.000 1.088 35 I CA 1.198 62.493 61.300 -0.009 0.000 1.357 35 I CB -0.271 37.728 38.000 -0.002 0.000 1.051 35 I HN 0.118 nan 8.210 nan 0.000 0.409 36 Q N 0.183 119.946 119.800 -0.063 0.000 2.181 36 Q HA -0.265 4.075 4.340 -0.001 0.000 0.205 36 Q C 2.176 178.092 176.000 -0.140 0.000 0.980 36 Q CA 1.350 57.097 55.803 -0.094 0.000 0.862 36 Q CB -0.139 28.542 28.738 -0.096 0.000 0.905 36 Q HN 0.545 nan 8.270 nan 0.000 0.429 37 Q N -1.057 118.632 119.800 -0.185 0.000 2.291 37 Q HA -0.055 4.285 4.340 -0.001 0.000 0.205 37 Q C 0.776 176.765 176.000 -0.018 0.000 0.970 37 Q CA 0.760 56.487 55.803 -0.127 0.000 0.876 37 Q CB 0.271 28.965 28.738 -0.073 0.000 0.935 37 Q HN 0.585 nan 8.270 nan 0.000 0.455 38 G N 0.974 109.764 108.800 -0.018 0.000 2.131 38 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.223 38 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.223 38 G C -0.050 174.870 174.900 0.034 0.000 0.990 38 G CA -0.141 44.964 45.100 0.009 0.000 0.671 38 G HN 0.267 nan 8.290 nan 0.000 0.521 39 I N 1.030 121.622 120.570 0.037 0.000 2.892 39 I HA 0.237 4.406 4.170 -0.001 0.000 0.287 39 I C 1.274 177.420 176.117 0.050 0.000 1.205 39 I CA 0.019 61.350 61.300 0.051 0.000 1.409 39 I CB 0.630 38.667 38.000 0.063 0.000 1.367 39 I HN 0.147 nan 8.210 nan 0.000 0.597 40 D N 4.402 124.841 120.400 0.065 0.000 2.277 40 D HA 0.165 4.804 4.640 -0.001 0.000 0.208 40 D C 0.573 176.914 176.300 0.069 0.000 0.962 40 D CA 1.082 55.125 54.000 0.071 0.000 0.865 40 D CB 0.187 41.044 40.800 0.096 0.000 0.939 40 D HN 0.671 nan 8.370 nan 0.000 0.510 41 G N -0.772 108.069 108.800 0.069 0.000 2.349 41 G HA2 0.493 4.452 3.960 -0.001 0.000 0.294 41 G HA3 0.493 4.452 3.960 -0.001 0.000 0.294 41 G C -2.000 172.935 174.900 0.058 0.000 1.380 41 G CA -0.819 44.317 45.100 0.059 0.000 0.811 41 G HN 0.028 nan 8.290 nan 0.000 0.519 42 L N -0.021 121.235 121.223 0.056 0.000 2.408 42 L HA 0.523 4.862 4.340 -0.001 0.000 0.268 42 L C -1.504 175.432 176.870 0.110 0.000 0.986 42 L CA -0.959 53.919 54.840 0.064 0.000 0.820 42 L CB 2.707 44.793 42.059 0.045 0.000 1.303 42 L HN 0.656 nan 8.230 nan 0.000 0.411 43 Y N 3.159 123.415 120.300 -0.074 0.000 2.356 43 Y HA 0.568 5.117 4.550 -0.001 0.000 0.334 43 Y C -0.765 175.091 175.900 -0.072 0.000 0.958 43 Y CA -0.644 57.399 58.100 -0.095 0.000 1.196 43 Y CB 1.250 39.568 38.460 -0.237 0.000 1.137 43 Y HN 0.215 nan 8.280 nan 0.000 0.485 44 V N 5.524 125.318 119.914 -0.200 0.000 2.427 44 V HA 0.508 4.627 4.120 -0.001 0.000 0.286 44 V C 0.752 176.715 176.094 -0.218 0.000 1.034 44 V CA -0.215 62.011 62.300 -0.123 0.000 0.893 44 V CB 1.099 32.956 31.823 0.057 0.000 0.982 44 V HN 1.043 nan 8.190 nan 0.000 0.452 45 G N 3.508 112.212 108.800 -0.160 0.000 2.249 45 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.273 45 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.273 45 G C 0.522 175.357 174.900 -0.109 0.000 1.036 45 G CA 0.275 45.289 45.100 -0.143 0.000 0.824 45 G HN 1.311 nan 8.290 nan 0.000 0.504 46 G N -0.676 108.018 108.800 -0.175 0.000 2.509 46 G HA2 0.544 4.503 3.960 -0.001 0.000 0.269 46 G HA3 0.544 4.503 3.960 -0.001 0.000 0.269 46 G C 1.356 176.115 174.900 -0.235 0.000 1.416 46 G CA 0.861 45.822 45.100 -0.233 0.000 1.052 46 G HN 0.618 nan 8.290 nan 0.000 0.542 47 S N -0.665 115.000 115.700 -0.059 0.000 2.359 47 S HA -0.174 4.295 4.470 -0.001 0.000 0.223 47 S C 2.551 177.026 174.600 -0.209 0.000 1.039 47 S CA 2.092 60.340 58.200 0.080 0.000 1.042 47 S CB -0.629 62.766 63.200 0.324 0.000 0.915 47 S HN 0.614 nan 8.310 nan 0.000 0.439 48 T N 1.344 115.662 114.554 -0.394 0.000 2.803 48 T HA -0.053 4.296 4.350 -0.001 0.000 0.269 48 T C 1.815 176.030 174.700 -0.808 0.000 1.052 48 T CA 1.257 62.768 62.100 -0.983 0.000 1.136 48 T CB -0.603 67.981 68.868 -0.473 0.000 0.864 48 T HN 0.560 nan 8.240 nan 0.000 0.467 49 G N 0.426 108.969 108.800 -0.427 0.000 2.848 49 G HA2 0.056 4.015 3.960 -0.001 0.000 0.208 49 G HA3 0.056 4.015 3.960 -0.001 0.000 0.208 49 G C 0.217 174.982 174.900 -0.226 0.000 1.152 49 G CA -0.004 44.913 45.100 -0.305 0.000 0.789 49 G HN 0.608 nan 8.290 nan 0.000 0.531 50 E N -1.635 118.429 120.200 -0.226 0.000 2.513 50 E HA -0.292 4.057 4.350 -0.001 0.000 0.257 50 E C 1.719 178.298 176.600 -0.035 0.000 1.098 50 E CA 0.033 56.439 56.400 0.010 0.000 0.752 50 E CB -1.462 28.370 29.700 0.220 0.000 1.324 50 E HN 0.508 nan 8.360 nan 0.000 0.403 51 A N -0.102 122.537 122.820 -0.302 0.000 1.917 51 A HA -0.181 4.138 4.320 -0.001 0.000 0.219 51 A C 1.461 178.859 177.584 -0.309 0.000 1.182 51 A CA 1.783 53.561 52.037 -0.432 0.000 0.633 51 A CB -0.414 18.109 19.000 -0.795 0.000 0.819 51 A HN 0.327 nan 8.150 nan 0.000 0.448 52 F N -0.731 119.345 119.950 0.211 0.000 2.797 52 F HA 0.150 4.676 4.527 -0.001 0.000 0.302 52 F C 1.536 177.432 175.800 0.161 0.000 1.130 52 F CA 0.520 58.651 58.000 0.217 0.000 1.387 52 F CB -0.063 39.093 39.000 0.261 0.000 1.107 52 F HN 0.139 nan 8.300 nan 0.000 0.577 53 V N -2.892 117.157 119.914 0.225 0.000 3.085 53 V HA 0.358 4.477 4.120 -0.001 0.000 0.345 53 V C 0.006 176.158 176.094 0.097 0.000 1.397 53 V CA -0.247 62.141 62.300 0.147 0.000 1.165 53 V CB -0.723 31.181 31.823 0.134 0.000 1.153 53 V HN 0.141 nan 8.190 nan 0.000 0.495 54 Q N 1.228 121.095 119.800 0.111 0.000 2.387 54 Q HA 0.653 4.992 4.340 -0.001 0.000 0.273 54 Q C 0.106 176.153 176.000 0.078 0.000 1.089 54 Q CA -0.302 55.560 55.803 0.098 0.000 0.824 54 Q CB 2.450 31.256 28.738 0.115 0.000 1.367 54 Q HN 0.638 nan 8.270 nan 0.000 0.443 55 S N 0.503 116.240 115.700 0.063 0.000 2.624 55 S HA 0.237 4.706 4.470 -0.001 0.000 0.263 55 S C 1.166 175.791 174.600 0.041 0.000 1.287 55 S CA -0.585 57.644 58.200 0.049 0.000 0.990 55 S CB 0.408 63.631 63.200 0.038 0.000 0.950 55 S HN 0.669 nan 8.310 nan 0.000 0.561 56 L N 1.051 122.292 121.223 0.030 0.000 2.042 56 L HA -0.114 4.225 4.340 -0.001 0.000 0.210 56 L C 3.095 179.976 176.870 0.018 0.000 1.076 56 L CA 1.687 56.536 54.840 0.015 0.000 0.749 56 L CB -1.065 40.996 42.059 0.003 0.000 0.893 56 L HN 0.930 nan 8.230 nan 0.000 0.432 57 S N -0.067 115.648 115.700 0.024 0.000 2.359 57 S HA -0.238 4.231 4.470 -0.001 0.000 0.224 57 S C 1.839 176.460 174.600 0.035 0.000 1.035 57 S CA 1.795 60.014 58.200 0.030 0.000 1.018 57 S CB -0.117 63.099 63.200 0.028 0.000 0.876 57 S HN 0.463 nan 8.310 nan 0.000 0.448 58 E N 0.285 120.509 120.200 0.039 0.000 2.077 58 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 58 E C 2.539 179.158 176.600 0.030 0.000 0.989 58 E CA 1.049 57.477 56.400 0.047 0.000 0.800 58 E CB -0.131 29.616 29.700 0.079 0.000 0.746 58 E HN 0.475 nan 8.360 nan 0.000 0.452 59 R N 0.880 121.393 120.500 0.021 0.000 2.091 59 R HA -0.158 4.181 4.340 -0.001 0.000 0.238 59 R C 2.255 178.556 176.300 0.002 0.000 1.136 59 R CA 1.462 57.558 56.100 -0.007 0.000 0.959 59 R CB -0.178 30.106 30.300 -0.027 0.000 0.856 59 R HN 0.230 nan 8.270 nan 0.000 0.437 60 E N 0.619 120.840 120.200 0.036 0.000 2.085 60 E HA -0.252 4.097 4.350 -0.001 0.000 0.194 60 E C 2.146 178.795 176.600 0.081 0.000 0.994 60 E CA 1.317 57.791 56.400 0.122 0.000 0.801 60 E CB -0.030 29.757 29.700 0.145 0.000 0.743 60 E HN 0.412 nan 8.360 nan 0.000 0.453 61 Q N 0.222 120.037 119.800 0.024 0.000 2.096 61 Q HA -0.155 4.184 4.340 -0.001 0.000 0.204 61 Q C 2.365 178.332 176.000 -0.055 0.000 0.982 61 Q CA 1.392 57.178 55.803 -0.027 0.000 0.850 61 Q CB -0.038 28.694 28.738 -0.010 0.000 0.901 61 Q HN 0.152 nan 8.270 nan 0.000 0.422 62 V N 1.048 120.943 119.914 -0.032 0.000 2.307 62 V HA -0.257 3.862 4.120 -0.001 0.000 0.245 62 V C 2.204 178.297 176.094 -0.001 0.000 1.045 62 V CA 1.522 63.799 62.300 -0.038 0.000 1.024 62 V CB -0.550 31.242 31.823 -0.052 0.000 0.651 62 V HN 0.345 nan 8.190 nan 0.000 0.449 63 L N -0.097 121.143 121.223 0.029 0.000 2.013 63 L HA -0.264 4.075 4.340 -0.001 0.000 0.212 63 L C 2.627 179.587 176.870 0.150 0.000 1.073 63 L CA 2.273 57.210 54.840 0.162 0.000 0.753 63 L CB -0.628 41.479 42.059 0.081 0.000 0.890 63 L HN 0.449 nan 8.230 nan 0.000 0.432 64 E N 0.703 120.732 120.200 -0.284 0.000 2.058 64 E HA -0.243 4.107 4.350 -0.001 0.000 0.194 64 E C 2.288 178.720 176.600 -0.279 0.000 0.997 64 E CA 1.412 57.388 56.400 -0.708 0.000 0.801 64 E CB -0.060 29.117 29.700 -0.871 0.000 0.746 64 E HN 0.452 nan 8.360 nan 0.000 0.450 65 I N 0.367 120.840 120.570 -0.161 0.000 2.226 65 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 65 I C 2.381 178.458 176.117 -0.067 0.000 1.100 65 I CA 0.649 61.889 61.300 -0.099 0.000 1.374 65 I CB -0.128 37.827 38.000 -0.075 0.000 1.057 65 I HN 0.064 nan 8.210 nan 0.000 0.413 66 V N 1.072 120.973 119.914 -0.023 0.000 2.332 66 V HA -0.322 3.797 4.120 -0.001 0.000 0.248 66 V C 2.716 178.745 176.094 -0.107 0.000 1.055 66 V CA 2.039 64.326 62.300 -0.022 0.000 1.038 66 V CB -1.119 30.741 31.823 0.062 0.000 0.651 66 V HN 0.509 nan 8.190 nan 0.000 0.450 67 A N -0.361 122.374 122.820 -0.142 0.000 1.902 67 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 67 A C 2.169 179.670 177.584 -0.139 0.000 1.181 67 A CA 1.885 53.777 52.037 -0.242 0.000 0.623 67 A CB -0.510 18.386 19.000 -0.173 0.000 0.818 67 A HN 0.619 nan 8.150 nan 0.000 0.443 68 E N -0.391 119.746 120.200 -0.106 0.000 2.097 68 E HA -0.207 4.142 4.350 -0.001 0.000 0.196 68 E C 1.933 178.493 176.600 -0.066 0.000 1.000 68 E CA 1.343 57.696 56.400 -0.079 0.000 0.804 68 E CB -0.107 29.547 29.700 -0.077 0.000 0.740 68 E HN 0.550 nan 8.360 nan 0.000 0.454 69 E N -0.608 119.552 120.200 -0.067 0.000 2.158 69 E HA -0.049 4.300 4.350 -0.001 0.000 0.191 69 E C 1.342 177.910 176.600 -0.054 0.000 0.982 69 E CA 0.974 57.344 56.400 -0.050 0.000 0.823 69 E CB 0.370 30.046 29.700 -0.039 0.000 0.766 69 E HN 0.243 nan 8.360 nan 0.000 0.468 70 A N 0.391 123.162 122.820 -0.082 0.000 2.474 70 A HA 0.099 4.418 4.320 -0.001 0.000 0.221 70 A C 0.934 178.454 177.584 -0.106 0.000 1.298 70 A CA -0.346 51.641 52.037 -0.083 0.000 1.008 70 A CB 0.248 19.197 19.000 -0.085 0.000 1.217 70 A HN -0.017 nan 8.150 nan 0.000 0.553 71 K N 0.577 120.896 120.400 -0.135 0.000 2.472 71 K HA 0.290 4.609 4.320 -0.001 0.000 0.280 71 K C 1.247 177.801 176.600 -0.077 0.000 1.028 71 K CA 1.188 57.393 56.287 -0.137 0.000 1.045 71 K CB -0.123 32.299 32.500 -0.130 0.000 0.902 71 K HN 0.914 nan 8.250 nan 0.000 0.478 72 G N 3.703 112.465 108.800 -0.063 0.000 2.234 72 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.260 72 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.260 72 G C 0.788 175.674 174.900 -0.024 0.000 0.987 72 G CA 0.690 45.770 45.100 -0.033 0.000 0.625 72 G HN 0.704 nan 8.290 nan 0.000 0.532 73 K N -0.192 120.189 120.400 -0.032 0.000 2.168 73 K HA 0.457 4.776 4.320 -0.001 0.000 0.201 73 K C 1.338 177.931 176.600 -0.012 0.000 1.049 73 K CA 1.258 57.533 56.287 -0.020 0.000 0.974 73 K CB 0.311 32.797 32.500 -0.023 0.000 0.792 73 K HN 0.744 nan 8.250 nan 0.000 0.463 74 I N -2.406 118.152 120.570 -0.020 0.000 3.191 74 I HA 0.411 4.580 4.170 -0.001 0.000 0.313 74 I C -1.171 174.939 176.117 -0.012 0.000 1.193 74 I CA -1.459 59.838 61.300 -0.004 0.000 0.968 74 I CB 1.624 39.625 38.000 0.002 0.000 1.262 74 I HN -0.343 nan 8.210 nan 0.000 0.456 75 K N 2.737 123.148 120.400 0.017 0.000 2.270 75 K HA 0.551 4.870 4.320 -0.001 0.000 0.276 75 K C -0.959 175.648 176.600 0.012 0.000 1.023 75 K CA -0.189 56.115 56.287 0.028 0.000 0.955 75 K CB 1.084 33.631 32.500 0.077 0.000 0.975 75 K HN 0.551 nan 8.250 nan 0.000 0.471 76 L N 4.404 125.625 121.223 -0.004 0.000 2.376 76 L HA 0.495 4.834 4.340 -0.001 0.000 0.275 76 L C -0.326 176.678 176.870 0.225 0.000 0.987 76 L CA -0.595 54.237 54.840 -0.013 0.000 0.828 76 L CB 1.235 43.029 42.059 -0.441 0.000 1.249 76 L HN 0.406 nan 8.230 nan 0.000 0.409 77 I N 2.859 123.594 120.570 0.275 0.000 2.389 77 I HA 0.504 4.673 4.170 -0.001 0.000 0.288 77 I C 0.239 176.402 176.117 0.078 0.000 0.999 77 I CA -0.479 60.957 61.300 0.226 0.000 1.129 77 I CB 2.065 40.176 38.000 0.185 0.000 1.288 77 I HN 0.615 nan 8.210 nan 0.000 0.444 78 A N 4.747 127.514 122.820 -0.089 0.000 2.252 78 A HA 0.312 4.632 4.320 -0.001 0.000 0.309 78 A C -0.494 176.840 177.584 -0.416 0.000 1.285 78 A CA -0.299 51.443 52.037 -0.492 0.000 0.900 78 A CB -0.235 18.195 19.000 -0.951 0.000 1.157 78 A HN 0.778 nan 8.150 nan 0.000 0.536 79 H N 2.690 121.408 119.070 -0.586 0.000 2.944 79 H HA 0.323 4.878 4.556 -0.001 0.000 0.278 79 H C 0.730 175.921 175.328 -0.228 0.000 1.083 79 H CA 0.485 56.274 56.048 -0.433 0.000 1.479 79 H CB 0.951 30.410 29.762 -0.505 0.000 1.486 79 H HN 0.472 nan 8.280 nan 0.000 0.493 80 V N 2.380 121.898 119.914 -0.660 0.000 3.621 80 V HA 0.450 4.569 4.120 -0.001 0.000 0.285 80 V C 1.123 176.962 176.094 -0.425 0.000 1.346 80 V CA 0.191 62.222 62.300 -0.447 0.000 1.104 80 V CB -0.210 31.434 31.823 -0.297 0.000 0.913 80 V HN 0.762 nan 8.190 nan 0.000 0.432 81 G N -0.095 108.252 108.800 -0.756 0.000 2.365 81 G HA2 0.416 4.376 3.960 -0.001 0.000 0.249 81 G HA3 0.416 4.376 3.960 -0.001 0.000 0.249 81 G C -0.323 174.715 174.900 0.230 0.000 1.288 81 G CA 0.375 45.398 45.100 -0.127 0.000 0.887 81 G HN 0.531 nan 8.290 nan 0.000 0.524 82 C N 1.026 120.451 119.300 0.210 0.000 3.108 82 C HA 0.401 4.860 4.460 -0.001 0.000 0.321 82 C C 1.772 176.779 174.990 0.030 0.000 1.357 82 C CA -0.561 58.582 59.018 0.209 0.000 1.562 82 C CB 1.502 29.306 27.740 0.106 0.000 2.003 82 C HN 0.548 nan 8.230 nan 0.000 0.460 83 V N 1.202 121.008 119.914 -0.179 0.000 2.307 83 V HA -0.096 4.023 4.120 -0.001 0.000 0.245 83 V C 1.426 177.438 176.094 -0.137 0.000 1.045 83 V CA 2.105 64.224 62.300 -0.301 0.000 1.024 83 V CB -0.467 31.151 31.823 -0.340 0.000 0.651 83 V HN 0.905 nan 8.190 nan 0.000 0.449 84 S N -0.115 115.556 115.700 -0.049 0.000 2.533 84 S HA -0.017 4.452 4.470 -0.001 0.000 0.282 84 S C 1.372 175.986 174.600 0.023 0.000 1.304 84 S CA 0.333 58.517 58.200 -0.027 0.000 1.063 84 S CB 1.093 64.283 63.200 -0.018 0.000 0.881 84 S HN 0.517 nan 8.310 nan 0.000 0.493 85 T N 5.491 120.050 114.554 0.008 0.000 2.737 85 T HA -0.054 4.295 4.350 -0.001 0.000 0.265 85 T C 2.161 176.782 174.700 -0.132 0.000 1.038 85 T CA 1.432 63.487 62.100 -0.075 0.000 1.144 85 T CB -0.644 68.174 68.868 -0.084 0.000 0.866 85 T HN 0.809 nan 8.240 nan 0.000 0.434 86 A N 1.748 124.514 122.820 -0.090 0.000 1.902 86 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 86 A C 2.216 179.753 177.584 -0.079 0.000 1.181 86 A CA 1.616 53.602 52.037 -0.085 0.000 0.623 86 A CB -0.553 18.409 19.000 -0.063 0.000 0.818 86 A HN 0.580 nan 8.150 nan 0.000 0.443 87 E N -0.028 120.137 120.200 -0.058 0.000 2.077 87 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 87 E C 2.307 178.863 176.600 -0.073 0.000 0.989 87 E CA 1.343 57.715 56.400 -0.048 0.000 0.800 87 E CB -0.194 29.496 29.700 -0.016 0.000 0.746 87 E HN 0.599 nan 8.360 nan 0.000 0.452 88 S N 1.200 116.845 115.700 -0.091 0.000 2.368 88 S HA -0.211 4.258 4.470 -0.001 0.000 0.225 88 S C 1.959 176.455 174.600 -0.173 0.000 1.030 88 S CA 1.102 59.216 58.200 -0.144 0.000 0.999 88 S CB -0.205 62.870 63.200 -0.209 0.000 0.844 88 S HN 0.274 nan 8.310 nan 0.000 0.459 89 Q N 0.785 120.483 119.800 -0.170 0.000 2.084 89 Q HA -0.180 4.159 4.340 -0.001 0.000 0.202 89 Q C 2.436 178.357 176.000 -0.132 0.000 0.978 89 Q CA 1.262 56.973 55.803 -0.154 0.000 0.844 89 Q CB -0.204 28.451 28.738 -0.137 0.000 0.898 89 Q HN 0.605 nan 8.270 nan 0.000 0.426 90 Q N 0.745 120.477 119.800 -0.114 0.000 2.061 90 Q HA -0.189 4.150 4.340 -0.001 0.000 0.204 90 Q C 2.050 177.972 176.000 -0.130 0.000 0.984 90 Q CA 1.177 56.917 55.803 -0.104 0.000 0.846 90 Q CB -0.045 28.646 28.738 -0.077 0.000 0.902 90 Q HN 0.401 nan 8.270 nan 0.000 0.421 91 L N 0.071 121.212 121.223 -0.137 0.000 2.141 91 L HA -0.135 4.205 4.340 -0.001 0.000 0.209 91 L C 2.580 179.320 176.870 -0.216 0.000 1.094 91 L CA 0.828 55.567 54.840 -0.169 0.000 0.763 91 L CB -0.614 41.345 42.059 -0.167 0.000 0.908 91 L HN 0.292 nan 8.230 nan 0.000 0.437 92 A N 0.275 122.978 122.820 -0.195 0.000 1.902 92 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 92 A C 2.572 180.047 177.584 -0.181 0.000 1.181 92 A CA 1.647 53.573 52.037 -0.186 0.000 0.623 92 A CB -0.665 18.243 19.000 -0.153 0.000 0.818 92 A HN 0.378 nan 8.150 nan 0.000 0.443 93 A N -0.480 122.239 122.820 -0.169 0.000 1.908 93 A HA -0.098 4.221 4.320 -0.001 0.000 0.218 93 A C 2.446 179.880 177.584 -0.250 0.000 1.181 93 A CA 2.183 54.120 52.037 -0.167 0.000 0.627 93 A CB -0.855 18.064 19.000 -0.136 0.000 0.818 93 A HN 0.459 nan 8.150 nan 0.000 0.445 94 S N -0.190 115.316 115.700 -0.323 0.000 2.355 94 S HA -0.012 4.457 4.470 -0.001 0.000 0.222 94 S C 2.349 176.479 174.600 -0.784 0.000 1.031 94 S CA 1.114 58.952 58.200 -0.604 0.000 0.993 94 S CB -0.529 62.391 63.200 -0.467 0.000 0.859 94 S HN 0.819 nan 8.310 nan 0.000 0.453 95 A N 1.988 124.538 122.820 -0.450 0.000 1.917 95 A HA -0.237 4.082 4.320 -0.001 0.000 0.219 95 A C 2.003 179.552 177.584 -0.057 0.000 1.182 95 A CA 2.284 54.133 52.037 -0.313 0.000 0.633 95 A CB -0.635 18.136 19.000 -0.382 0.000 0.819 95 A HN 0.437 nan 8.150 nan 0.000 0.448 96 K N -0.043 120.289 120.400 -0.114 0.000 2.026 96 K HA -0.113 4.206 4.320 -0.001 0.000 0.208 96 K C 2.132 178.709 176.600 -0.038 0.000 1.048 96 K CA 1.739 58.002 56.287 -0.040 0.000 0.929 96 K CB -0.326 32.135 32.500 -0.065 0.000 0.713 96 K HN 0.453 nan 8.250 nan 0.000 0.439 97 R N -0.864 119.542 120.500 -0.158 0.000 2.091 97 R HA -0.146 4.193 4.340 -0.001 0.000 0.238 97 R C 1.940 178.281 176.300 0.068 0.000 1.136 97 R CA 1.679 57.711 56.100 -0.113 0.000 0.959 97 R CB -0.444 29.715 30.300 -0.236 0.000 0.856 97 R HN 0.318 nan 8.270 nan 0.000 0.437 98 Y N -0.535 119.834 120.300 0.114 0.000 2.583 98 Y HA 0.178 4.727 4.550 -0.002 0.000 0.293 98 Y C 1.583 177.559 175.900 0.128 0.000 1.157 98 Y CA 0.365 58.557 58.100 0.153 0.000 1.315 98 Y CB -0.310 38.319 38.460 0.281 0.000 1.021 98 Y HN 0.308 nan 8.280 nan 0.000 0.536 99 G N -0.539 108.418 108.800 0.261 0.000 2.165 99 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.226 99 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.226 99 G C -0.133 174.819 174.900 0.087 0.000 1.035 99 G CA -0.546 44.632 45.100 0.130 0.000 0.744 99 G HN 0.122 nan 8.290 nan 0.000 0.501 100 F N 0.633 120.613 119.950 0.051 0.000 2.539 100 F HA 0.257 4.784 4.527 -0.002 0.000 0.340 100 F C 1.698 177.513 175.800 0.025 0.000 1.185 100 F CA 0.415 58.435 58.000 0.034 0.000 1.333 100 F CB 0.547 39.559 39.000 0.020 0.000 1.152 100 F HN 0.078 nan 8.300 nan 0.000 0.602 101 D N 0.752 121.248 120.400 0.161 0.000 2.249 101 D HA 0.206 4.845 4.640 -0.001 0.000 0.205 101 D C 0.332 176.716 176.300 0.139 0.000 0.962 101 D CA 0.880 54.950 54.000 0.117 0.000 0.860 101 D CB 0.343 41.196 40.800 0.087 0.000 0.955 101 D HN 0.410 nan 8.370 nan 0.000 0.505 102 A N 0.134 123.065 122.820 0.184 0.000 2.610 102 A HA 0.531 4.850 4.320 -0.001 0.000 0.291 102 A C -0.805 176.848 177.584 0.115 0.000 1.086 102 A CA -0.692 51.431 52.037 0.144 0.000 0.677 102 A CB 1.295 20.391 19.000 0.160 0.000 1.278 102 A HN -0.053 nan 8.150 nan 0.000 0.414 103 V N -1.694 118.259 119.914 0.066 0.000 3.096 103 V HA 1.003 5.122 4.120 -0.001 0.000 0.319 103 V C -0.025 176.113 176.094 0.073 0.000 1.103 103 V CA -0.232 62.067 62.300 -0.002 0.000 1.016 103 V CB 1.559 33.352 31.823 -0.051 0.000 1.090 103 V HN 1.742 nan 8.190 nan 0.000 0.449 104 S N 0.254 115.984 115.700 0.051 0.000 2.537 104 S HA 0.864 5.333 4.470 -0.001 0.000 0.270 104 S C -0.946 173.793 174.600 0.231 0.000 1.142 104 S CA 0.092 58.435 58.200 0.238 0.000 0.870 104 S CB 1.564 64.990 63.200 0.377 0.000 1.112 104 S HN 2.238 nan 8.310 nan 0.000 0.466 105 A N 2.636 125.737 122.820 0.467 0.000 2.437 105 A HA 0.701 5.020 4.320 -0.001 0.000 0.293 105 A C -0.478 177.558 177.584 0.754 0.000 1.038 105 A CA -0.542 51.767 52.037 0.453 0.000 0.708 105 A CB 1.389 20.483 19.000 0.157 0.000 1.251 105 A HN 1.154 nan 8.150 nan 0.000 0.409 106 V N 2.821 123.285 119.914 0.917 0.000 2.843 106 V HA 0.380 4.499 4.120 -0.001 0.000 0.305 106 V C 1.100 177.450 176.094 0.427 0.000 1.065 106 V CA 0.801 63.418 62.300 0.528 0.000 1.116 106 V CB 1.140 33.217 31.823 0.424 0.000 0.968 106 V HN 1.333 nan 8.190 nan 0.000 0.487 107 T N 6.851 121.610 114.554 0.341 0.000 2.871 107 T HA 0.177 4.526 4.350 -0.001 0.000 0.296 107 T C -2.321 172.569 174.700 0.317 0.000 0.998 107 T CA -0.934 61.375 62.100 0.348 0.000 1.162 107 T CB 0.509 69.493 68.868 0.193 0.000 0.947 107 T HN 0.706 nan 8.240 nan 0.000 0.536 108 P HA 0.214 nan 4.420 nan 0.000 0.268 108 P C -0.456 177.026 177.300 0.304 0.000 1.204 108 P CA -0.319 62.782 63.100 0.002 0.000 0.768 108 P CB 0.252 31.634 31.700 -0.530 0.000 0.842 109 F N 1.068 121.132 119.950 0.190 0.000 2.746 109 F HA 0.551 5.077 4.527 -0.002 0.000 0.378 109 F C 1.462 177.335 175.800 0.121 0.000 1.165 109 F CA -1.279 56.790 58.000 0.115 0.000 1.089 109 F CB -0.086 38.901 39.000 -0.021 0.000 1.439 109 F HN 0.438 nan 8.300 nan 0.000 0.516 110 Y N -1.075 119.304 120.300 0.131 0.000 2.750 110 Y HA -0.382 4.168 4.550 -0.001 0.000 0.477 110 Y C -0.512 175.194 175.900 -0.323 0.000 1.138 110 Y CA 1.513 59.523 58.100 -0.151 0.000 2.829 110 Y CB -1.649 36.615 38.460 -0.327 0.000 1.073 110 Y HN 0.550 nan 8.280 nan 0.000 0.590 111 Y N 4.141 124.358 120.300 -0.138 0.000 2.319 111 Y HA 0.390 4.939 4.550 -0.002 0.000 0.328 111 Y C -1.982 173.423 175.900 -0.825 0.000 1.133 111 Y CA -2.328 55.469 58.100 -0.504 0.000 1.265 111 Y CB -0.129 37.967 38.460 -0.607 0.000 1.218 111 Y HN -0.017 nan 8.280 nan 0.000 0.508 112 P HA 0.108 nan 4.420 nan 0.000 0.271 112 P C -1.143 175.851 177.300 -0.510 0.000 1.226 112 P CA 0.151 63.059 63.100 -0.320 0.000 0.765 112 P CB 0.243 31.859 31.700 -0.140 0.000 0.835 113 F N 0.228 120.204 119.950 0.044 0.000 2.522 113 F HA 0.401 4.927 4.527 -0.001 0.000 0.324 113 F C 1.187 177.014 175.800 0.045 0.000 1.077 113 F CA -0.741 57.209 58.000 -0.082 0.000 0.944 113 F CB 1.083 39.834 39.000 -0.414 0.000 1.175 113 F HN 0.187 nan 8.300 nan 0.000 0.468 114 S N 1.541 117.375 115.700 0.224 0.000 2.600 114 S HA 0.087 4.556 4.470 -0.001 0.000 0.265 114 S C 0.897 175.705 174.600 0.348 0.000 1.325 114 S CA -0.427 57.915 58.200 0.237 0.000 1.002 114 S CB 0.305 63.599 63.200 0.157 0.000 0.921 114 S HN 0.603 nan 8.310 nan 0.000 0.554 115 F N 1.287 121.381 119.950 0.240 0.000 2.161 115 F HA -0.066 4.460 4.527 -0.001 0.000 0.300 115 F C 2.400 178.330 175.800 0.216 0.000 1.089 115 F CA 2.073 60.232 58.000 0.264 0.000 1.282 115 F CB -0.601 38.491 39.000 0.154 0.000 1.010 115 F HN 0.949 nan 8.300 nan 0.000 0.485 116 E N -0.004 120.215 120.200 0.031 0.000 2.110 116 E HA -0.241 4.108 4.350 -0.001 0.000 0.193 116 E C 2.028 178.570 176.600 -0.097 0.000 0.988 116 E CA 1.619 57.973 56.400 -0.077 0.000 0.804 116 E CB -0.202 29.513 29.700 0.025 0.000 0.745 116 E HN 0.608 nan 8.360 nan 0.000 0.458 117 E N -0.828 119.341 120.200 -0.052 0.000 2.106 117 E HA -0.188 4.161 4.350 -0.001 0.000 0.192 117 E C 1.961 178.439 176.600 -0.204 0.000 0.984 117 E CA 1.243 57.566 56.400 -0.128 0.000 0.806 117 E CB -0.111 29.525 29.700 -0.107 0.000 0.750 117 E HN 0.463 nan 8.360 nan 0.000 0.458 118 H N -0.531 118.491 119.070 -0.080 0.000 2.319 118 H HA -0.131 4.424 4.556 -0.001 0.000 0.299 118 H C 2.258 177.604 175.328 0.030 0.000 1.092 118 H CA 1.579 57.611 56.048 -0.026 0.000 1.302 118 H CB -0.155 29.654 29.762 0.079 0.000 1.373 118 H HN 0.194 nan 8.280 nan 0.000 0.497 119 C N 0.478 119.723 119.300 -0.092 0.000 2.413 119 C HA -0.140 4.320 4.460 -0.001 0.000 0.276 119 C C 2.301 177.310 174.990 0.031 0.000 1.248 119 C CA 1.013 59.985 59.018 -0.075 0.000 1.742 119 C CB -0.444 27.132 27.740 -0.274 0.000 2.017 119 C HN 0.629 nan 8.230 nan 0.000 0.481 120 D N -0.835 119.550 120.400 -0.025 0.000 2.178 120 D HA -0.116 4.523 4.640 -0.001 0.000 0.202 120 D C 1.760 178.046 176.300 -0.022 0.000 0.974 120 D CA 1.320 55.304 54.000 -0.027 0.000 0.841 120 D CB -0.575 40.193 40.800 -0.054 0.000 0.953 120 D HN 0.664 nan 8.370 nan 0.000 0.478 121 H N -0.550 118.425 119.070 -0.158 0.000 2.290 121 H HA -0.174 4.381 4.556 -0.001 0.000 0.298 121 H C 1.731 176.924 175.328 -0.225 0.000 1.087 121 H CA 1.804 57.699 56.048 -0.254 0.000 1.291 121 H CB -0.307 29.224 29.762 -0.385 0.000 1.369 121 H HN 0.143 nan 8.280 nan 0.000 0.492 122 Y N 0.501 120.810 120.300 0.016 0.000 2.181 122 Y HA -0.159 4.391 4.550 -0.002 0.000 0.288 122 Y C 2.832 178.694 175.900 -0.064 0.000 1.146 122 Y CA 1.594 59.679 58.100 -0.025 0.000 1.164 122 Y CB -0.254 38.237 38.460 0.051 0.000 0.982 122 Y HN 0.139 nan 8.280 nan 0.000 0.515 123 R N -0.198 120.355 120.500 0.088 0.000 2.096 123 R HA -0.221 4.118 4.340 -0.001 0.000 0.240 123 R C 2.519 178.800 176.300 -0.033 0.000 1.139 123 R CA 1.398 57.512 56.100 0.024 0.000 0.952 123 R CB -0.793 29.512 30.300 0.009 0.000 0.854 123 R HN 0.359 nan 8.270 nan 0.000 0.436 124 A N 1.121 123.891 122.820 -0.084 0.000 1.902 124 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 124 A C 2.175 179.673 177.584 -0.144 0.000 1.181 124 A CA 1.272 53.238 52.037 -0.118 0.000 0.623 124 A CB -0.461 18.448 19.000 -0.151 0.000 0.818 124 A HN 0.200 nan 8.150 nan 0.000 0.443 125 I N -0.438 120.011 120.570 -0.202 0.000 2.252 125 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 125 I C 2.237 178.298 176.117 -0.093 0.000 1.102 125 I CA 1.108 62.293 61.300 -0.190 0.000 1.385 125 I CB -0.330 37.505 38.000 -0.274 0.000 1.064 125 I HN 0.281 nan 8.210 nan 0.000 0.414 126 I N 0.835 121.381 120.570 -0.040 0.000 2.208 126 I HA -0.344 3.825 4.170 -0.001 0.000 0.245 126 I C 2.224 178.325 176.117 -0.027 0.000 1.097 126 I CA 1.763 63.059 61.300 -0.007 0.000 1.363 126 I CB -0.423 37.594 38.000 0.029 0.000 1.051 126 I HN 0.268 nan 8.210 nan 0.000 0.413 127 D N 0.379 120.756 120.400 -0.039 0.000 2.104 127 D HA -0.170 4.469 4.640 -0.001 0.000 0.194 127 D C 2.219 178.488 176.300 -0.053 0.000 0.994 127 D CA 1.552 55.526 54.000 -0.042 0.000 0.830 127 D CB 0.110 40.882 40.800 -0.046 0.000 0.959 127 D HN 0.118 nan 8.370 nan 0.000 0.452 128 S N -0.604 115.053 115.700 -0.071 0.000 2.423 128 S HA -0.022 4.447 4.470 -0.001 0.000 0.231 128 S C 1.948 176.501 174.600 -0.078 0.000 1.014 128 S CA 0.730 58.881 58.200 -0.081 0.000 0.965 128 S CB -0.164 62.974 63.200 -0.102 0.000 0.785 128 S HN 0.439 nan 8.310 nan 0.000 0.495 129 A N 1.154 123.933 122.820 -0.069 0.000 2.121 129 A HA 0.005 4.325 4.320 -0.001 0.000 0.218 129 A C 0.953 178.514 177.584 -0.040 0.000 1.154 129 A CA 1.005 53.008 52.037 -0.057 0.000 0.679 129 A CB -0.472 18.505 19.000 -0.038 0.000 0.795 129 A HN 0.397 nan 8.150 nan 0.000 0.458 130 D N -3.058 117.319 120.400 -0.038 0.000 2.689 130 D HA -0.131 4.508 4.640 -0.001 0.000 0.237 130 D C 0.926 177.213 176.300 -0.022 0.000 1.148 130 D CA 1.918 55.900 54.000 -0.031 0.000 0.656 130 D CB -1.483 39.295 40.800 -0.036 0.000 1.050 130 D HN 1.348 nan 8.370 nan 0.000 0.426 131 G N -1.699 107.089 108.800 -0.019 0.000 2.218 131 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.216 131 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.216 131 G C 0.104 174.997 174.900 -0.012 0.000 0.994 131 G CA -0.017 45.071 45.100 -0.020 0.000 0.637 131 G HN 0.469 nan 8.290 nan 0.000 0.505 132 L N 3.745 124.969 121.223 0.002 0.000 2.410 132 L HA 0.415 4.754 4.340 -0.001 0.000 0.273 132 L C -1.194 175.693 176.870 0.029 0.000 1.144 132 L CA -1.508 53.346 54.840 0.024 0.000 0.863 132 L CB 0.205 42.287 42.059 0.038 0.000 1.140 132 L HN 0.035 nan 8.230 nan 0.000 0.463 133 P HA 0.084 nan 4.420 nan 0.000 0.269 133 P C -0.683 176.668 177.300 0.085 0.000 1.215 133 P CA -0.531 62.604 63.100 0.058 0.000 0.780 133 P CB 0.659 32.401 31.700 0.070 0.000 0.898 134 M N 2.675 122.332 119.600 0.095 0.000 2.300 134 M HA 0.326 4.805 4.480 -0.001 0.000 0.348 134 M C -1.458 174.932 176.300 0.149 0.000 1.151 134 M CA -0.558 54.819 55.300 0.128 0.000 1.046 134 M CB 1.151 33.835 32.600 0.139 0.000 1.647 134 M HN -0.008 nan 8.290 nan 0.000 0.451 135 V N 6.159 126.196 119.914 0.205 0.000 2.311 135 V HA 0.345 4.464 4.120 -0.001 0.000 0.275 135 V C -0.372 175.884 176.094 0.271 0.000 1.022 135 V CA -0.932 61.512 62.300 0.241 0.000 0.830 135 V CB 0.899 32.920 31.823 0.329 0.000 1.012 135 V HN 0.742 nan 8.190 nan 0.000 0.452 136 V N 5.531 125.538 119.914 0.155 0.000 2.599 136 V HA 0.026 4.145 4.120 -0.001 0.000 0.300 136 V C -0.258 176.014 176.094 0.296 0.000 1.034 136 V CA 0.122 62.491 62.300 0.116 0.000 1.115 136 V CB 0.314 32.033 31.823 -0.174 0.000 0.934 136 V HN 0.733 nan 8.190 nan 0.000 0.485 137 Y N 6.061 126.516 120.300 0.258 0.000 2.345 137 Y HA 0.376 4.925 4.550 -0.001 0.000 0.331 137 Y C -0.020 175.989 175.900 0.182 0.000 0.959 137 Y CA -1.766 56.466 58.100 0.219 0.000 1.204 137 Y CB 1.038 39.690 38.460 0.321 0.000 1.135 137 Y HN 0.741 nan 8.280 nan 0.000 0.477 138 N N 7.366 126.176 118.700 0.184 0.000 2.469 138 N HA 0.376 5.115 4.740 -0.001 0.000 0.253 138 N C -1.394 174.061 175.510 -0.093 0.000 0.970 138 N CA -0.235 52.816 53.050 0.003 0.000 0.940 138 N CB 0.713 39.223 38.487 0.039 0.000 1.128 138 N HN 0.828 nan 8.380 nan 0.000 0.503 139 I N 6.096 126.532 120.570 -0.224 0.000 2.867 139 I HA 0.341 4.510 4.170 -0.001 0.000 0.282 139 I C -2.148 173.909 176.117 -0.100 0.000 1.437 139 I CA -2.217 58.969 61.300 -0.191 0.000 0.918 139 I CB 1.490 39.299 38.000 -0.318 0.000 1.612 139 I HN 0.432 nan 8.210 nan 0.000 0.592 140 P HA -0.131 nan 4.420 nan 0.000 0.218 140 P C 1.526 178.830 177.300 0.006 0.000 1.148 140 P CA 1.344 64.440 63.100 -0.007 0.000 0.822 140 P CB 0.170 31.880 31.700 0.017 0.000 0.784 141 A N -0.847 122.001 122.820 0.046 0.000 1.978 141 A HA -0.133 4.186 4.320 -0.001 0.000 0.220 141 A C 2.122 179.713 177.584 0.012 0.000 1.170 141 A CA 1.472 53.545 52.037 0.060 0.000 0.636 141 A CB -1.288 17.805 19.000 0.156 0.000 0.810 141 A HN 0.179 nan 8.150 nan 0.000 0.448 142 L N -0.996 120.210 121.223 -0.028 0.000 2.500 142 L HA 0.012 4.351 4.340 -0.001 0.000 0.219 142 L C 2.690 179.458 176.870 -0.170 0.000 1.057 142 L CA 1.009 55.793 54.840 -0.094 0.000 0.854 142 L CB -0.226 41.774 42.059 -0.099 0.000 1.078 142 L HN 0.497 nan 8.230 nan 0.000 0.480 143 S N -0.198 115.416 115.700 -0.143 0.000 2.436 143 S HA 0.028 4.497 4.470 -0.001 0.000 0.228 143 S C 1.727 176.330 174.600 0.005 0.000 1.014 143 S CA 0.737 58.882 58.200 -0.091 0.000 0.950 143 S CB 0.073 63.258 63.200 -0.026 0.000 0.784 143 S HN 0.505 nan 8.310 nan 0.000 0.504 144 G N 0.382 109.173 108.800 -0.014 0.000 2.189 144 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.267 144 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.267 144 G C 0.060 174.973 174.900 0.021 0.000 0.975 144 G CA 0.246 45.345 45.100 -0.002 0.000 0.644 144 G HN 0.786 nan 8.290 nan 0.000 0.537 145 V N 1.268 121.202 119.914 0.034 0.000 2.406 145 V HA 0.375 4.494 4.120 -0.001 0.000 0.272 145 V C 0.539 176.636 176.094 0.005 0.000 1.043 145 V CA -0.258 62.064 62.300 0.036 0.000 0.915 145 V CB 1.464 33.305 31.823 0.030 0.000 0.988 145 V HN 0.285 nan 8.190 nan 0.000 0.466 146 K N 6.266 126.671 120.400 0.008 0.000 2.385 146 K HA 0.441 4.760 4.320 -0.001 0.000 0.229 146 K C -0.707 175.883 176.600 -0.017 0.000 1.089 146 K CA -0.339 55.947 56.287 -0.002 0.000 1.060 146 K CB 0.699 33.200 32.500 0.003 0.000 1.698 146 K HN 0.549 nan 8.250 nan 0.000 0.469 147 L N 2.590 123.796 121.223 -0.028 0.000 2.462 147 L HA 0.032 4.371 4.340 -0.001 0.000 0.272 147 L C 1.292 178.118 176.870 -0.072 0.000 1.166 147 L CA -0.033 54.776 54.840 -0.053 0.000 0.880 147 L CB 0.174 42.215 42.059 -0.030 0.000 1.142 147 L HN 0.547 nan 8.230 nan 0.000 0.473 148 T N -0.010 114.472 114.554 -0.121 0.000 2.813 148 T HA 0.090 4.439 4.350 -0.001 0.000 0.297 148 T C 1.041 175.674 174.700 -0.112 0.000 1.036 148 T CA -0.763 61.269 62.100 -0.113 0.000 1.044 148 T CB 1.128 69.916 68.868 -0.133 0.000 0.993 148 T HN 0.474 nan 8.240 nan 0.000 0.535 149 L N 0.721 121.888 121.223 -0.093 0.000 2.042 149 L HA -0.070 4.269 4.340 -0.001 0.000 0.210 149 L C 2.051 178.879 176.870 -0.071 0.000 1.076 149 L CA 2.001 56.792 54.840 -0.081 0.000 0.749 149 L CB -1.149 40.849 42.059 -0.102 0.000 0.893 149 L HN 0.733 nan 8.230 nan 0.000 0.432 150 D N -0.889 119.453 120.400 -0.097 0.000 2.144 150 D HA -0.204 4.436 4.640 -0.001 0.000 0.199 150 D C 2.178 178.391 176.300 -0.145 0.000 0.984 150 D CA 1.296 55.240 54.000 -0.093 0.000 0.834 150 D CB -0.037 40.703 40.800 -0.100 0.000 0.955 150 D HN 0.564 nan 8.370 nan 0.000 0.465 151 Q N 0.073 119.688 119.800 -0.308 0.000 2.084 151 Q HA -0.071 4.268 4.340 -0.001 0.000 0.202 151 Q C 2.492 178.448 176.000 -0.074 0.000 0.978 151 Q CA 0.736 56.193 55.803 -0.576 0.000 0.844 151 Q CB 0.018 28.218 28.738 -0.896 0.000 0.898 151 Q HN 0.334 nan 8.270 nan 0.000 0.426 152 I N 1.130 121.677 120.570 -0.038 0.000 2.226 152 I HA -0.294 3.875 4.170 -0.001 0.000 0.245 152 I C 1.750 177.902 176.117 0.058 0.000 1.100 152 I CA 0.771 62.084 61.300 0.023 0.000 1.374 152 I CB -0.328 37.671 38.000 -0.002 0.000 1.057 152 I HN 0.233 nan 8.210 nan 0.000 0.413 153 N N 0.397 119.158 118.700 0.101 0.000 2.120 153 N HA -0.143 4.597 4.740 -0.001 0.000 0.188 153 N C 1.863 177.479 175.510 0.178 0.000 1.024 153 N CA 1.783 54.964 53.050 0.218 0.000 0.852 153 N CB -0.669 37.935 38.487 0.195 0.000 1.003 153 N HN 0.302 nan 8.380 nan 0.000 0.424 154 T N 1.834 116.490 114.554 0.169 0.000 2.708 154 T HA 0.018 4.367 4.350 -0.001 0.000 0.266 154 T C 2.128 176.939 174.700 0.185 0.000 1.037 154 T CA 0.619 62.849 62.100 0.217 0.000 1.146 154 T CB -0.230 68.856 68.868 0.363 0.000 0.865 154 T HN 0.128 nan 8.240 nan 0.000 0.435 155 L N 1.373 122.714 121.223 0.197 0.000 2.046 155 L HA -0.060 4.279 4.340 -0.001 0.000 0.208 155 L C 2.666 179.514 176.870 -0.036 0.000 1.077 155 L CA 1.100 55.964 54.840 0.040 0.000 0.747 155 L CB -0.689 41.352 42.059 -0.031 0.000 0.896 155 L HN 0.264 nan 8.230 nan 0.000 0.432 156 V N -3.873 116.015 119.914 -0.045 0.000 3.461 156 V HA -0.032 4.087 4.120 -0.001 0.000 0.267 156 V C 1.794 177.924 176.094 0.060 0.000 1.186 156 V CA 1.343 63.590 62.300 -0.088 0.000 1.154 156 V CB -0.859 30.800 31.823 -0.273 0.000 0.802 156 V HN 0.559 nan 8.190 nan 0.000 0.474 157 T N -2.046 112.550 114.554 0.070 0.000 3.092 157 T HA 0.421 4.770 4.350 -0.001 0.000 0.258 157 T C 0.434 175.164 174.700 0.051 0.000 1.031 157 T CA -0.330 61.819 62.100 0.080 0.000 0.925 157 T CB -0.465 68.463 68.868 0.100 0.000 1.036 157 T HN 0.403 nan 8.240 nan 0.000 0.544 158 L N 2.242 123.494 121.223 0.048 0.000 2.485 158 L HA 0.278 4.617 4.340 -0.001 0.000 0.275 158 L C -2.147 174.744 176.870 0.036 0.000 1.207 158 L CA -1.957 52.906 54.840 0.039 0.000 0.855 158 L CB -0.153 41.927 42.059 0.036 0.000 1.114 158 L HN -0.012 nan 8.230 nan 0.000 0.485 159 P HA 0.036 nan 4.420 nan 0.000 0.264 159 P C 0.734 178.051 177.300 0.028 0.000 1.193 159 P CA 0.794 63.906 63.100 0.021 0.000 0.763 159 P CB 0.745 32.453 31.700 0.013 0.000 0.810 160 G N 1.360 110.179 108.800 0.031 0.000 2.213 160 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.226 160 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.226 160 G C 0.025 174.960 174.900 0.058 0.000 0.992 160 G CA -0.242 44.879 45.100 0.035 0.000 0.632 160 G HN 0.525 nan 8.290 nan 0.000 0.511 161 V N 1.385 121.342 119.914 0.071 0.000 2.488 161 V HA 0.581 4.700 4.120 -0.001 0.000 0.277 161 V C 1.457 177.627 176.094 0.126 0.000 1.046 161 V CA 1.027 63.376 62.300 0.082 0.000 0.986 161 V CB 1.354 33.206 31.823 0.049 0.000 0.989 161 V HN 0.686 nan 8.190 nan 0.000 0.475 162 G N 2.952 111.810 108.800 0.098 0.000 3.228 162 G HA2 0.640 4.599 3.960 -0.001 0.000 0.245 162 G HA3 0.640 4.599 3.960 -0.001 0.000 0.245 162 G C 0.162 175.058 174.900 -0.007 0.000 1.051 162 G CA 0.699 45.858 45.100 0.097 0.000 0.809 162 G HN 1.056 nan 8.290 nan 0.000 0.531 163 A N -0.751 122.055 122.820 -0.023 0.000 2.586 163 A HA 0.725 5.044 4.320 -0.001 0.000 0.291 163 A C -2.040 175.529 177.584 -0.025 0.000 1.062 163 A CA -0.502 51.492 52.037 -0.072 0.000 0.666 163 A CB 1.348 20.372 19.000 0.040 0.000 1.281 163 A HN 0.644 nan 8.150 nan 0.000 0.421 167 T N 1.681 116.209 114.554 -0.043 0.000 3.766 167 T HA 0.528 4.877 4.350 -0.001 0.000 0.327 167 T C -0.561 173.971 174.700 -0.279 0.000 1.595 167 T CA 0.131 62.039 62.100 -0.321 0.000 1.204 167 T CB 0.114 68.791 68.868 -0.319 0.000 1.245 167 T HN 0.366 nan 8.240 nan 0.000 0.875 168 S N 0.547 116.226 115.700 -0.035 0.000 2.540 168 S HA 0.603 5.072 4.470 -0.001 0.000 0.275 168 S C 1.054 175.857 174.600 0.340 0.000 1.123 168 S CA -0.605 57.718 58.200 0.204 0.000 0.907 168 S CB 1.483 64.747 63.200 0.106 0.000 1.081 168 S HN 0.487 nan 8.310 nan 0.000 0.476 169 G N 1.598 110.612 108.800 0.357 0.000 3.088 169 G HA2 0.115 4.074 3.960 -0.001 0.000 0.212 169 G HA3 0.115 4.074 3.960 -0.001 0.000 0.212 169 G C 0.049 175.026 174.900 0.128 0.000 1.173 169 G CA -0.130 45.097 45.100 0.212 0.000 0.779 169 G HN 0.675 nan 8.290 nan 0.000 0.540 170 D N 0.973 121.447 120.400 0.123 0.000 2.422 170 D HA 0.155 4.794 4.640 -0.001 0.000 0.227 170 D C 1.375 177.736 176.300 0.102 0.000 1.190 170 D CA -0.382 53.680 54.000 0.104 0.000 0.905 170 D CB 0.396 41.249 40.800 0.089 0.000 1.034 170 D HN 0.068 nan 8.370 nan 0.000 0.507 171 L N 3.461 124.750 121.223 0.109 0.000 2.558 171 L HA -0.054 4.285 4.340 -0.001 0.000 0.225 171 L C 1.524 178.479 176.870 0.143 0.000 1.128 171 L CA 0.006 54.905 54.840 0.099 0.000 0.868 171 L CB -0.306 41.800 42.059 0.078 0.000 1.006 171 L HN 0.439 nan 8.230 nan 0.000 0.454 172 Y N 1.416 121.725 120.300 0.015 0.000 2.133 172 Y HA -0.292 4.257 4.550 -0.001 0.000 0.287 172 Y C 2.638 178.544 175.900 0.010 0.000 1.134 172 Y CA 1.805 59.910 58.100 0.009 0.000 1.133 172 Y CB -0.406 38.059 38.460 0.007 0.000 0.987 172 Y HN 0.176 nan 8.280 nan 0.000 0.502 173 Q N -0.576 119.172 119.800 -0.087 0.000 2.084 173 Q HA -0.261 4.078 4.340 -0.001 0.000 0.202 173 Q C 2.339 178.287 176.000 -0.086 0.000 0.978 173 Q CA 2.052 57.746 55.803 -0.181 0.000 0.844 173 Q CB -0.238 28.446 28.738 -0.090 0.000 0.898 173 Q HN 0.553 nan 8.270 nan 0.000 0.426 174 M N 0.783 120.375 119.600 -0.014 0.000 2.080 174 M HA -0.220 4.259 4.480 -0.001 0.000 0.260 174 M C 1.921 178.215 176.300 -0.011 0.000 1.068 174 M CA 1.808 57.106 55.300 -0.003 0.000 1.109 174 M CB -0.293 32.318 32.600 0.019 0.000 1.342 174 M HN 0.193 nan 8.290 nan 0.000 0.405 175 E N -0.205 119.997 120.200 0.005 0.000 2.077 175 E HA -0.237 4.113 4.350 -0.001 0.000 0.193 175 E C 1.932 178.518 176.600 -0.024 0.000 0.989 175 E CA 1.677 58.083 56.400 0.011 0.000 0.800 175 E CB -0.272 29.469 29.700 0.068 0.000 0.746 175 E HN 0.729 nan 8.360 nan 0.000 0.452 176 Q N 0.015 119.761 119.800 -0.090 0.000 2.096 176 Q HA -0.136 4.203 4.340 -0.001 0.000 0.204 176 Q C 2.477 178.433 176.000 -0.074 0.000 0.982 176 Q CA 1.508 57.231 55.803 -0.133 0.000 0.850 176 Q CB -0.105 28.458 28.738 -0.292 0.000 0.901 176 Q HN 0.366 nan 8.270 nan 0.000 0.422 177 I N 0.253 120.802 120.570 -0.035 0.000 2.179 177 I HA -0.274 3.895 4.170 -0.001 0.000 0.242 177 I C 2.542 178.707 176.117 0.079 0.000 1.088 177 I CA 0.954 62.292 61.300 0.063 0.000 1.357 177 I CB -0.163 37.866 38.000 0.049 0.000 1.051 177 I HN 0.094 nan 8.210 nan 0.000 0.409 178 R N 1.531 122.042 120.500 0.018 0.000 2.081 178 R HA -0.194 4.145 4.340 -0.001 0.000 0.235 178 R C 2.278 178.575 176.300 -0.006 0.000 1.131 178 R CA 1.712 57.816 56.100 0.008 0.000 0.960 178 R CB -0.599 29.693 30.300 -0.014 0.000 0.856 178 R HN 0.210 nan 8.270 nan 0.000 0.436 179 R N -0.054 120.430 120.500 -0.026 0.000 2.081 179 R HA -0.150 4.189 4.340 -0.001 0.000 0.235 179 R C 2.002 178.248 176.300 -0.089 0.000 1.131 179 R CA 1.981 58.056 56.100 -0.043 0.000 0.960 179 R CB -0.329 29.949 30.300 -0.036 0.000 0.856 179 R HN 0.296 nan 8.270 nan 0.000 0.436 180 E N -0.310 119.793 120.200 -0.163 0.000 2.152 180 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 180 E C -0.340 175.960 176.600 -0.500 0.000 0.983 180 E CA 1.270 57.449 56.400 -0.368 0.000 0.818 180 E CB 0.197 29.584 29.700 -0.521 0.000 0.758 180 E HN 0.572 nan 8.360 nan 0.000 0.467 181 H N -1.150 117.935 119.070 0.025 0.000 2.541 181 H HA 0.246 4.801 4.556 -0.002 0.000 0.246 181 H C -2.071 173.274 175.328 0.030 0.000 1.341 181 H CA -1.903 54.188 56.048 0.071 0.000 1.469 181 H CB 1.437 31.238 29.762 0.066 0.000 1.472 181 H HN 0.091 nan 8.280 nan 0.000 0.503 182 P HA -0.154 nan 4.420 nan 0.000 0.219 182 P C 0.618 177.928 177.300 0.016 0.000 1.146 182 P CA 1.233 64.353 63.100 0.034 0.000 0.808 182 P CB 0.454 32.165 31.700 0.018 0.000 0.779 183 D N -1.800 118.636 120.400 0.061 0.000 2.379 183 D HA 0.070 4.709 4.640 -0.001 0.000 0.208 183 D C 0.650 176.938 176.300 -0.021 0.000 1.065 183 D CA -0.163 53.837 54.000 0.000 0.000 0.848 183 D CB -0.045 40.778 40.800 0.037 0.000 0.949 183 D HN 0.116 nan 8.370 nan 0.000 0.509 184 L N 1.888 123.068 121.223 -0.072 0.000 2.453 184 L HA 0.042 4.381 4.340 -0.001 0.000 0.272 184 L C -0.226 176.487 176.870 -0.262 0.000 1.182 184 L CA -0.063 54.563 54.840 -0.357 0.000 0.858 184 L CB 0.927 42.679 42.059 -0.510 0.000 1.120 184 L HN -0.294 nan 8.230 nan 0.000 0.474 185 V N 6.753 126.494 119.914 -0.289 0.000 2.479 185 V HA 0.143 4.262 4.120 -0.001 0.000 0.281 185 V C 0.011 175.840 176.094 -0.442 0.000 1.031 185 V CA -0.185 61.904 62.300 -0.352 0.000 1.038 185 V CB 0.834 32.443 31.823 -0.356 0.000 0.981 185 V HN 0.603 nan 8.190 nan 0.000 0.478 186 L N 7.669 128.639 121.223 -0.422 0.000 2.427 186 L HA 0.511 4.850 4.340 -0.001 0.000 0.264 186 L C -0.998 175.727 176.870 -0.241 0.000 0.989 186 L CA -0.276 54.394 54.840 -0.283 0.000 0.865 186 L CB 0.991 42.953 42.059 -0.160 0.000 1.209 186 L HN 0.510 nan 8.230 nan 0.000 0.430 187 Y N 2.693 122.972 120.300 -0.035 0.000 2.336 187 Y HA 0.308 4.857 4.550 -0.002 0.000 0.335 187 Y C 0.846 176.735 175.900 -0.019 0.000 1.046 187 Y CA -0.258 57.831 58.100 -0.020 0.000 1.198 187 Y CB 0.598 39.020 38.460 -0.064 0.000 1.182 187 Y HN 0.641 nan 8.280 nan 0.000 0.502 188 N N 1.473 120.276 118.700 0.173 0.000 2.475 188 N HA 0.186 4.925 4.740 -0.001 0.000 0.267 188 N C 0.933 176.523 175.510 0.133 0.000 1.169 188 N CA 0.407 53.538 53.050 0.136 0.000 0.947 188 N CB 0.741 39.299 38.487 0.119 0.000 1.061 188 N HN 0.895 nan 8.380 nan 0.000 0.466 189 G N 2.138 110.949 108.800 0.018 0.000 2.833 189 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.210 189 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.210 189 G C -0.472 174.337 174.900 -0.152 0.000 1.139 189 G CA 0.065 45.085 45.100 -0.134 0.000 0.771 189 G HN 0.517 nan 8.290 nan 0.000 0.535 190 Y N 2.298 122.649 120.300 0.086 0.000 2.477 190 Y HA 0.274 4.823 4.550 -0.001 0.000 0.349 190 Y C 0.742 176.730 175.900 0.146 0.000 0.977 190 Y CA -1.698 56.455 58.100 0.088 0.000 1.214 190 Y CB 1.261 39.772 38.460 0.085 0.000 1.124 190 Y HN 0.023 nan 8.280 nan 0.000 0.521 191 D N 1.062 121.628 120.400 0.276 0.000 2.182 191 D HA -0.200 4.439 4.640 -0.001 0.000 0.201 191 D C 1.383 177.912 176.300 0.381 0.000 0.986 191 D CA 1.394 55.562 54.000 0.280 0.000 0.847 191 D CB -0.125 40.766 40.800 0.151 0.000 0.942 191 D HN 0.602 nan 8.370 nan 0.000 0.467 192 N N 0.913 119.779 118.700 0.276 0.000 2.521 192 N HA -0.080 4.659 4.740 -0.001 0.000 0.188 192 N C 1.275 176.896 175.510 0.185 0.000 1.146 192 N CA 0.289 53.459 53.050 0.198 0.000 0.893 192 N CB -0.632 37.916 38.487 0.102 0.000 0.975 192 N HN 0.444 nan 8.380 nan 0.000 0.451 193 I N -6.172 114.545 120.570 0.246 0.000 3.966 193 I HA 0.400 4.569 4.170 -0.001 0.000 0.324 193 I C 0.912 177.178 176.117 0.249 0.000 1.517 193 I CA -0.767 60.654 61.300 0.202 0.000 1.117 193 I CB -0.220 37.871 38.000 0.152 0.000 1.190 193 I HN -0.215 nan 8.210 nan 0.000 0.466 194 F N 3.126 123.190 119.950 0.191 0.000 2.063 194 F HA -0.298 4.228 4.527 -0.001 0.000 0.298 194 F C 2.496 178.378 175.800 0.136 0.000 1.109 194 F CA 2.622 60.743 58.000 0.200 0.000 1.212 194 F CB -0.116 39.089 39.000 0.341 0.000 0.973 194 F HN 0.227 nan 8.300 nan 0.000 0.480 195 A N -0.720 122.223 122.820 0.205 0.000 1.883 195 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 195 A C 2.354 179.924 177.584 -0.022 0.000 1.186 195 A CA 2.204 54.275 52.037 0.057 0.000 0.624 195 A CB -1.351 17.713 19.000 0.106 0.000 0.822 195 A HN 0.456 nan 8.150 nan 0.000 0.444 196 S N -0.540 115.175 115.700 0.024 0.000 2.382 196 S HA -0.043 4.426 4.470 -0.001 0.000 0.228 196 S C 2.022 176.614 174.600 -0.014 0.000 1.027 196 S CA 1.051 59.258 58.200 0.013 0.000 0.991 196 S CB -0.556 62.668 63.200 0.040 0.000 0.823 196 S HN 0.783 nan 8.310 nan 0.000 0.469 197 G N 1.624 110.406 108.800 -0.029 0.000 2.402 197 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.216 197 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.216 197 G C 1.325 176.152 174.900 -0.122 0.000 1.162 197 G CA 0.437 45.508 45.100 -0.048 0.000 0.777 197 G HN 0.422 nan 8.290 nan 0.000 0.539 198 L N -0.355 120.724 121.223 -0.239 0.000 2.017 198 L HA -0.051 4.289 4.340 -0.001 0.000 0.208 198 L C 2.706 179.505 176.870 -0.117 0.000 1.073 198 L CA 0.603 55.303 54.840 -0.233 0.000 0.745 198 L CB -0.461 41.398 42.059 -0.333 0.000 0.894 198 L HN 0.217 nan 8.230 nan 0.000 0.432 199 L N 0.271 121.444 121.223 -0.083 0.000 2.083 199 L HA -0.141 4.198 4.340 -0.001 0.000 0.209 199 L C 2.545 179.399 176.870 -0.027 0.000 1.083 199 L CA 1.941 56.755 54.840 -0.042 0.000 0.752 199 L CB -0.636 41.409 42.059 -0.023 0.000 0.899 199 L HN 0.152 nan 8.230 nan 0.000 0.433 200 A N -1.608 121.198 122.820 -0.022 0.000 2.066 200 A HA 0.313 4.632 4.320 -0.001 0.000 0.218 200 A C 1.855 179.432 177.584 -0.012 0.000 1.157 200 A CA 1.190 53.226 52.037 -0.002 0.000 0.670 200 A CB -0.527 18.482 19.000 0.016 0.000 0.804 200 A HN 0.704 nan 8.150 nan 0.000 0.453 201 G N -3.016 105.762 108.800 -0.037 0.000 2.902 201 G HA2 0.319 4.278 3.960 -0.001 0.000 0.215 201 G HA3 0.319 4.278 3.960 -0.001 0.000 0.215 201 G C 0.374 175.236 174.900 -0.064 0.000 0.976 201 G CA 0.062 45.137 45.100 -0.042 0.000 0.794 201 G HN 1.213 nan 8.290 nan 0.000 0.557 202 A N 1.099 123.872 122.820 -0.079 0.000 2.466 202 A HA 0.495 4.814 4.320 -0.001 0.000 0.238 202 A C 1.003 178.517 177.584 -0.116 0.000 1.074 202 A CA 1.139 53.117 52.037 -0.098 0.000 0.774 202 A CB 0.265 19.204 19.000 -0.101 0.000 1.015 202 A HN 0.699 nan 8.150 nan 0.000 0.498 203 D N -0.186 120.145 120.400 -0.114 0.000 2.479 203 D HA 0.435 5.074 4.640 -0.001 0.000 0.218 203 D C 0.367 176.645 176.300 -0.037 0.000 1.177 203 D CA 0.598 54.544 54.000 -0.090 0.000 0.830 203 D CB 0.025 40.766 40.800 -0.099 0.000 1.014 203 D HN 0.927 nan 8.370 nan 0.000 0.503 204 G N -1.731 107.073 108.800 0.007 0.000 2.341 204 G HA2 0.563 4.522 3.960 -0.001 0.000 0.299 204 G HA3 0.563 4.522 3.960 -0.001 0.000 0.299 204 G C -1.116 174.009 174.900 0.376 0.000 1.274 204 G CA -0.337 44.889 45.100 0.210 0.000 0.853 204 G HN 0.554 nan 8.290 nan 0.000 0.493 205 G N -1.281 107.879 108.800 0.601 0.000 2.677 205 G HA2 0.643 4.603 3.960 -0.001 0.000 0.291 205 G HA3 0.643 4.603 3.960 -0.001 0.000 0.291 205 G C -1.775 173.320 174.900 0.326 0.000 1.435 205 G CA -0.608 44.843 45.100 0.585 0.000 0.826 205 G HN 0.754 nan 8.290 nan 0.000 0.491 206 I N 0.482 121.003 120.570 -0.082 0.000 2.466 206 I HA 0.698 4.867 4.170 -0.001 0.000 0.289 206 I C 0.252 175.886 176.117 -0.805 0.000 1.026 206 I CA -0.636 60.348 61.300 -0.526 0.000 1.078 206 I CB 2.472 39.977 38.000 -0.825 0.000 1.249 206 I HN 0.785 nan 8.210 nan 0.000 0.429 207 G N 2.098 110.048 108.800 -1.417 0.000 2.733 207 G HA2 0.357 4.316 3.960 -0.001 0.000 0.297 207 G HA3 0.357 4.316 3.960 -0.001 0.000 0.297 207 G C 0.314 174.649 174.900 -0.942 0.000 1.422 207 G CA -0.076 44.196 45.100 -1.380 0.000 0.942 207 G HN 0.619 nan 8.290 nan 0.000 0.510 208 S N -0.129 115.303 115.700 -0.447 0.000 2.383 208 S HA -0.168 4.301 4.470 -0.001 0.000 0.227 208 S C 2.258 176.786 174.600 -0.120 0.000 1.026 208 S CA 2.263 60.342 58.200 -0.202 0.000 0.981 208 S CB -0.609 62.597 63.200 0.010 0.000 0.818 208 S HN 1.244 nan 8.310 nan 0.000 0.472 209 T N -1.922 112.579 114.554 -0.088 0.000 3.118 209 T HA 0.075 4.424 4.350 -0.001 0.000 0.260 209 T C 1.338 176.133 174.700 0.158 0.000 1.139 209 T CA 0.204 62.345 62.100 0.069 0.000 1.085 209 T CB -0.674 68.284 68.868 0.151 0.000 0.934 209 T HN 0.382 nan 8.240 nan 0.000 0.518 210 Y N 2.458 122.648 120.300 -0.183 0.000 2.421 210 Y HA 0.092 4.641 4.550 -0.002 0.000 0.292 210 Y C 2.344 178.208 175.900 -0.059 0.000 1.136 210 Y CA -0.614 57.386 58.100 -0.165 0.000 1.255 210 Y CB -1.164 37.148 38.460 -0.246 0.000 0.991 210 Y HN 0.354 nan 8.280 nan 0.000 0.552 211 N N 0.794 119.571 118.700 0.127 0.000 2.272 211 N HA -0.147 4.593 4.740 -0.001 0.000 0.185 211 N C 1.692 177.340 175.510 0.229 0.000 1.014 211 N CA 1.921 55.063 53.050 0.153 0.000 0.870 211 N CB -0.147 38.399 38.487 0.098 0.000 0.975 211 N HN 0.569 nan 8.380 nan 0.000 0.433 212 I N -2.723 117.937 120.570 0.149 0.000 4.187 212 I HA 0.245 4.414 4.170 -0.001 0.000 0.326 212 I C 1.124 177.194 176.117 -0.078 0.000 1.302 212 I CA 0.163 61.565 61.300 0.171 0.000 1.196 212 I CB 0.264 38.347 38.000 0.137 0.000 1.095 212 I HN -0.094 nan 8.210 nan 0.000 0.411 213 M N -0.468 118.932 119.600 -0.333 0.000 4.752 213 M HA 0.515 4.994 4.480 -0.001 0.000 0.582 213 M C 0.742 176.535 176.300 -0.846 0.000 2.135 213 M CA -0.075 54.568 55.300 -1.095 0.000 0.515 213 M CB -0.054 32.096 32.600 -0.750 0.000 1.472 213 M HN -0.065 nan 8.290 nan 0.000 0.624 214 G N 1.542 110.113 108.800 -0.381 0.000 2.432 214 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.219 214 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.219 214 G C 0.888 175.681 174.900 -0.179 0.000 1.135 214 G CA 1.310 46.306 45.100 -0.173 0.000 0.767 214 G HN 0.950 nan 8.290 nan 0.000 0.550 215 W N 0.947 122.210 121.300 -0.062 0.000 2.392 215 W HA 0.068 4.727 4.660 -0.001 0.000 0.279 215 W C 2.231 178.679 176.519 -0.119 0.000 1.225 215 W CA 0.579 57.874 57.345 -0.083 0.000 1.233 215 W CB -0.305 29.111 29.460 -0.073 0.000 1.122 215 W HN 0.040 nan 8.180 nan 0.000 0.561 216 R N -0.488 119.670 120.500 -0.569 0.000 2.092 216 R HA -0.130 4.210 4.340 -0.001 0.000 0.231 216 R C 2.074 178.072 176.300 -0.504 0.000 1.119 216 R CA 1.860 57.659 56.100 -0.501 0.000 0.970 216 R CB -0.895 28.960 30.300 -0.742 0.000 0.864 216 R HN 0.294 nan 8.270 nan 0.000 0.440 217 Y N 0.863 120.869 120.300 -0.489 0.000 2.263 217 Y HA -0.126 4.423 4.550 -0.002 0.000 0.292 217 Y C 2.393 178.116 175.900 -0.294 0.000 1.130 217 Y CA 1.042 58.736 58.100 -0.677 0.000 1.179 217 Y CB -0.170 37.443 38.460 -1.412 0.000 0.998 217 Y HN 0.062 nan 8.280 nan 0.000 0.532 218 Q N -0.456 119.299 119.800 -0.075 0.000 2.167 218 Q HA -0.101 4.238 4.340 -0.001 0.000 0.202 218 Q C 2.597 178.636 176.000 0.064 0.000 0.970 218 Q CA 1.167 56.992 55.803 0.036 0.000 0.855 218 Q CB -0.487 28.277 28.738 0.044 0.000 0.911 218 Q HN 0.595 nan 8.270 nan 0.000 0.438 219 G N 0.861 109.682 108.800 0.036 0.000 2.422 219 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.218 219 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.218 219 G C 1.375 176.306 174.900 0.052 0.000 1.146 219 G CA 0.592 45.718 45.100 0.043 0.000 0.769 219 G HN 0.236 nan 8.290 nan 0.000 0.547 220 I N 0.269 120.882 120.570 0.072 0.000 2.252 220 I HA -0.132 4.037 4.170 -0.001 0.000 0.245 220 I C 2.753 178.970 176.117 0.165 0.000 1.102 220 I CA 0.385 61.771 61.300 0.143 0.000 1.385 220 I CB -0.231 37.934 38.000 0.275 0.000 1.064 220 I HN 0.017 nan 8.210 nan 0.000 0.414 221 V N 1.136 121.185 119.914 0.225 0.000 2.287 221 V HA -0.338 3.781 4.120 -0.001 0.000 0.248 221 V C 2.538 178.682 176.094 0.084 0.000 1.053 221 V CA 2.110 64.501 62.300 0.152 0.000 1.027 221 V CB -0.736 31.194 31.823 0.179 0.000 0.646 221 V HN 0.425 nan 8.190 nan 0.000 0.447 222 K N 0.254 120.700 120.400 0.078 0.000 2.002 222 K HA -0.189 4.130 4.320 -0.001 0.000 0.209 222 K C 2.252 178.877 176.600 0.040 0.000 1.048 222 K CA 1.638 57.956 56.287 0.052 0.000 0.930 222 K CB -0.423 32.105 32.500 0.047 0.000 0.714 222 K HN 0.393 nan 8.250 nan 0.000 0.438 223 A N 1.496 124.342 122.820 0.043 0.000 1.892 223 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 223 A C 2.177 179.777 177.584 0.027 0.000 1.188 223 A CA 1.650 53.707 52.037 0.032 0.000 0.631 223 A CB -0.759 18.260 19.000 0.032 0.000 0.822 223 A HN 0.362 nan 8.150 nan 0.000 0.447 224 L N -1.028 120.214 121.223 0.031 0.000 2.056 224 L HA -0.191 4.148 4.340 -0.001 0.000 0.207 224 L C 2.593 179.470 176.870 0.012 0.000 1.078 224 L CA 1.676 56.526 54.840 0.017 0.000 0.749 224 L CB -0.482 41.582 42.059 0.007 0.000 0.901 224 L HN 0.372 nan 8.230 nan 0.000 0.433 225 K N 0.237 120.647 120.400 0.017 0.000 2.103 225 K HA -0.203 4.116 4.320 -0.001 0.000 0.207 225 K C 1.682 178.289 176.600 0.012 0.000 1.048 225 K CA 1.494 57.789 56.287 0.013 0.000 0.930 225 K CB -0.055 32.456 32.500 0.019 0.000 0.716 225 K HN 0.397 nan 8.250 nan 0.000 0.444 226 E N -0.787 119.421 120.200 0.014 0.000 2.489 226 E HA 0.030 4.379 4.350 -0.001 0.000 0.193 226 E C 0.649 177.255 176.600 0.010 0.000 1.057 226 E CA 0.241 56.648 56.400 0.012 0.000 0.866 226 E CB 0.504 30.212 29.700 0.014 0.000 0.916 226 E HN 0.463 nan 8.360 nan 0.000 0.500 227 G N 2.658 111.464 108.800 0.009 0.000 2.153 227 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.252 227 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.252 227 G C -0.074 174.831 174.900 0.008 0.000 0.994 227 G CA 0.420 45.524 45.100 0.007 0.000 0.698 227 G HN 0.294 nan 8.290 nan 0.000 0.521 228 D N 0.746 121.153 120.400 0.011 0.000 2.522 228 D HA 0.355 4.994 4.640 -0.001 0.000 0.218 228 D C 1.842 178.150 176.300 0.013 0.000 1.149 228 D CA -0.811 53.196 54.000 0.011 0.000 0.981 228 D CB -0.307 40.501 40.800 0.013 0.000 1.041 228 D HN 0.146 nan 8.370 nan 0.000 0.518 229 I N 1.641 122.218 120.570 0.011 0.000 2.252 229 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 229 I C 2.068 178.192 176.117 0.012 0.000 1.102 229 I CA 0.833 62.140 61.300 0.011 0.000 1.385 229 I CB -0.541 37.464 38.000 0.008 0.000 1.064 229 I HN 0.387 nan 8.210 nan 0.000 0.414 230 Q N 0.936 120.742 119.800 0.010 0.000 2.061 230 Q HA -0.176 4.163 4.340 -0.001 0.000 0.204 230 Q C 2.206 178.211 176.000 0.009 0.000 0.984 230 Q CA 2.523 58.332 55.803 0.009 0.000 0.846 230 Q CB -0.300 28.442 28.738 0.007 0.000 0.902 230 Q HN 0.396 nan 8.270 nan 0.000 0.421 231 T N 0.001 114.561 114.554 0.011 0.000 2.777 231 T HA -0.104 4.245 4.350 -0.001 0.000 0.266 231 T C 1.684 176.391 174.700 0.012 0.000 1.040 231 T CA 1.159 63.265 62.100 0.011 0.000 1.141 231 T CB -0.522 68.355 68.868 0.014 0.000 0.868 231 T HN 0.457 nan 8.240 nan 0.000 0.444 232 A N 1.497 124.329 122.820 0.019 0.000 1.883 232 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 232 A C 2.286 179.883 177.584 0.023 0.000 1.186 232 A CA 1.682 53.736 52.037 0.028 0.000 0.624 232 A CB -0.699 18.322 19.000 0.035 0.000 0.822 232 A HN 0.548 nan 8.150 nan 0.000 0.444 233 Q N -0.757 119.053 119.800 0.018 0.000 2.050 233 Q HA -0.198 4.142 4.340 -0.001 0.000 0.202 233 Q C 2.247 178.250 176.000 0.005 0.000 0.980 233 Q CA 1.710 57.523 55.803 0.015 0.000 0.840 233 Q CB -0.220 28.526 28.738 0.013 0.000 0.898 233 Q HN 0.712 nan 8.270 nan 0.000 0.424 234 K N 0.905 121.306 120.400 0.001 0.000 2.063 234 K HA -0.174 4.145 4.320 -0.001 0.000 0.208 234 K C 2.018 178.605 176.600 -0.021 0.000 1.048 234 K CA 1.061 57.345 56.287 -0.005 0.000 0.928 234 K CB -0.075 32.425 32.500 -0.001 0.000 0.713 234 K HN 0.157 nan 8.250 nan 0.000 0.442 235 L N 0.497 121.701 121.223 -0.032 0.000 2.056 235 L HA -0.197 4.142 4.340 -0.001 0.000 0.207 235 L C 2.769 179.570 176.870 -0.114 0.000 1.078 235 L CA 1.232 56.023 54.840 -0.081 0.000 0.749 235 L CB -0.375 41.630 42.059 -0.090 0.000 0.901 235 L HN 0.280 nan 8.230 nan 0.000 0.433 236 Q N -0.250 119.516 119.800 -0.056 0.000 2.084 236 Q HA -0.174 4.165 4.340 -0.001 0.000 0.202 236 Q C 2.052 178.039 176.000 -0.021 0.000 0.978 236 Q CA 2.331 58.118 55.803 -0.026 0.000 0.844 236 Q CB -0.312 28.456 28.738 0.049 0.000 0.898 236 Q HN 0.337 nan 8.270 nan 0.000 0.426 237 T N 1.044 115.590 114.554 -0.014 0.000 2.720 237 T HA -0.148 4.201 4.350 -0.001 0.000 0.268 237 T C 1.384 176.071 174.700 -0.022 0.000 1.037 237 T CA 1.473 63.568 62.100 -0.009 0.000 1.144 237 T CB -0.207 68.659 68.868 -0.004 0.000 0.864 237 T HN 0.327 nan 8.240 nan 0.000 0.444 238 E N 0.559 120.734 120.200 -0.042 0.000 2.072 238 E HA -0.076 4.273 4.350 -0.001 0.000 0.191 238 E C 2.609 179.167 176.600 -0.071 0.000 0.985 238 E CA 0.686 57.057 56.400 -0.049 0.000 0.801 238 E CB -0.734 28.935 29.700 -0.052 0.000 0.750 238 E HN 0.507 nan 8.360 nan 0.000 0.452 239 C N 1.178 120.403 119.300 -0.125 0.000 2.413 239 C HA -0.118 4.341 4.460 -0.001 0.000 0.276 239 C C 2.406 177.389 174.990 -0.011 0.000 1.248 239 C CA 0.749 59.694 59.018 -0.120 0.000 1.742 239 C CB -1.375 26.223 27.740 -0.235 0.000 2.017 239 C HN 0.511 nan 8.230 nan 0.000 0.481 240 N N 0.262 118.963 118.700 0.003 0.000 2.244 240 N HA -0.116 4.623 4.740 -0.001 0.000 0.183 240 N C 1.719 177.235 175.510 0.010 0.000 1.016 240 N CA 0.810 53.874 53.050 0.023 0.000 0.866 240 N CB -0.126 38.377 38.487 0.026 0.000 0.980 240 N HN 0.607 nan 8.380 nan 0.000 0.430 241 K N 0.711 121.111 120.400 0.000 0.000 2.103 241 K HA -0.088 4.231 4.320 -0.001 0.000 0.207 241 K C 2.004 178.605 176.600 0.002 0.000 1.048 241 K CA 0.926 57.213 56.287 0.001 0.000 0.930 241 K CB -0.048 32.452 32.500 -0.000 0.000 0.716 241 K HN 0.012 nan 8.250 nan 0.000 0.444 242 V N 1.531 121.447 119.914 0.002 0.000 2.379 242 V HA -0.207 3.912 4.120 -0.001 0.000 0.245 242 V C 2.125 178.226 176.094 0.011 0.000 1.044 242 V CA 1.512 63.817 62.300 0.008 0.000 1.036 242 V CB -0.330 31.497 31.823 0.006 0.000 0.664 242 V HN 0.254 nan 8.190 nan 0.000 0.453 243 I N 0.171 120.755 120.570 0.024 0.000 2.286 243 I HA -0.227 3.942 4.170 -0.001 0.000 0.248 243 I C 2.256 178.371 176.117 -0.004 0.000 1.115 243 I CA 1.419 62.734 61.300 0.026 0.000 1.392 243 I CB -0.513 37.521 38.000 0.057 0.000 1.065 243 I HN 0.305 nan 8.210 nan 0.000 0.418 244 D N 0.785 121.181 120.400 -0.008 0.000 2.116 244 D HA -0.219 4.420 4.640 -0.001 0.000 0.193 244 D C 1.998 178.269 176.300 -0.049 0.000 0.998 244 D CA 1.302 55.288 54.000 -0.023 0.000 0.836 244 D CB -0.415 40.376 40.800 -0.014 0.000 0.951 244 D HN 0.179 nan 8.370 nan 0.000 0.449 245 L N 0.518 121.713 121.223 -0.046 0.000 2.017 245 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 245 L C 2.156 178.952 176.870 -0.123 0.000 1.073 245 L CA 1.429 56.219 54.840 -0.082 0.000 0.745 245 L CB -0.611 41.423 42.059 -0.041 0.000 0.894 245 L HN 0.044 nan 8.230 nan 0.000 0.432 246 L N -1.049 120.131 121.223 -0.071 0.000 2.083 246 L HA -0.226 4.113 4.340 -0.001 0.000 0.209 246 L C 2.522 179.331 176.870 -0.102 0.000 1.083 246 L CA 1.308 56.105 54.840 -0.072 0.000 0.752 246 L CB -0.477 41.569 42.059 -0.021 0.000 0.899 246 L HN 0.291 nan 8.230 nan 0.000 0.433 247 I N -0.354 120.163 120.570 -0.088 0.000 2.252 247 I HA -0.281 3.889 4.170 -0.001 0.000 0.245 247 I C 2.556 178.600 176.117 -0.122 0.000 1.102 247 I CA 1.279 62.526 61.300 -0.090 0.000 1.385 247 I CB -0.244 37.720 38.000 -0.061 0.000 1.064 247 I HN 0.218 nan 8.210 nan 0.000 0.414 248 K N 0.289 120.586 120.400 -0.171 0.000 2.057 248 K HA -0.182 4.137 4.320 -0.001 0.000 0.207 248 K C 2.090 178.444 176.600 -0.410 0.000 1.049 248 K CA 2.141 58.269 56.287 -0.265 0.000 0.931 248 K CB -0.360 31.926 32.500 -0.358 0.000 0.714 248 K HN 0.472 nan 8.250 nan 0.000 0.440 249 T N -2.317 111.969 114.554 -0.446 0.000 3.067 249 T HA 0.152 4.501 4.350 -0.001 0.000 0.261 249 T C 0.789 175.419 174.700 -0.117 0.000 1.110 249 T CA 0.347 62.222 62.100 -0.376 0.000 1.113 249 T CB 0.174 68.887 68.868 -0.259 0.000 0.917 249 T HN 0.325 nan 8.240 nan 0.000 0.499 250 G N 0.168 108.897 108.800 -0.117 0.000 3.338 250 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.686 250 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.686 250 G C 0.210 175.029 174.900 -0.135 0.000 1.053 250 G CA -0.506 44.534 45.100 -0.101 0.000 0.852 250 G HN 0.257 nan 8.290 nan 0.000 0.545 251 V N 3.409 123.198 119.914 -0.208 0.000 2.270 251 V HA -0.075 4.044 4.120 -0.001 0.000 0.245 251 V C 2.672 178.747 176.094 -0.031 0.000 1.043 251 V CA 2.650 64.863 62.300 -0.146 0.000 1.014 251 V CB -0.804 30.916 31.823 -0.172 0.000 0.645 251 V HN 0.699 nan 8.190 nan 0.000 0.447 252 F N 1.533 121.402 119.950 -0.136 0.000 2.146 252 F HA -0.109 4.417 4.527 -0.001 0.000 0.298 252 F C 2.633 178.336 175.800 -0.162 0.000 1.096 252 F CA 1.612 59.506 58.000 -0.177 0.000 1.275 252 F CB -1.273 37.550 39.000 -0.296 0.000 1.008 252 F HN 0.223 nan 8.300 nan 0.000 0.480 253 R N 0.339 120.827 120.500 -0.020 0.000 2.090 253 R HA 0.035 4.374 4.340 -0.001 0.000 0.228 253 R C 2.421 178.718 176.300 -0.004 0.000 1.110 253 R CA 1.355 57.439 56.100 -0.028 0.000 0.973 253 R CB -1.521 28.755 30.300 -0.041 0.000 0.869 253 R HN 0.261 nan 8.270 nan 0.000 0.440 254 G N 2.108 110.905 108.800 -0.004 0.000 2.418 254 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.217 254 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.217 254 G C 1.553 176.473 174.900 0.035 0.000 1.158 254 G CA 0.773 45.881 45.100 0.014 0.000 0.771 254 G HN 0.180 nan 8.290 nan 0.000 0.545 255 L N -0.086 121.161 121.223 0.041 0.000 2.046 255 L HA -0.066 4.273 4.340 -0.001 0.000 0.208 255 L C 2.987 179.872 176.870 0.025 0.000 1.077 255 L CA 1.377 56.246 54.840 0.048 0.000 0.747 255 L CB -0.282 41.815 42.059 0.063 0.000 0.896 255 L HN 0.174 nan 8.230 nan 0.000 0.432 256 K N -0.781 119.622 120.400 0.004 0.000 2.097 256 K HA -0.131 4.188 4.320 -0.001 0.000 0.206 256 K C 2.070 178.647 176.600 -0.039 0.000 1.049 256 K CA 1.734 58.004 56.287 -0.028 0.000 0.933 256 K CB -0.241 32.236 32.500 -0.039 0.000 0.717 256 K HN 0.285 nan 8.250 nan 0.000 0.442 257 T N 0.982 115.515 114.554 -0.035 0.000 2.737 257 T HA -0.104 4.245 4.350 -0.001 0.000 0.265 257 T C 2.019 176.707 174.700 -0.019 0.000 1.038 257 T CA 1.181 63.234 62.100 -0.078 0.000 1.144 257 T CB -0.195 68.663 68.868 -0.016 0.000 0.866 257 T HN -0.065 nan 8.240 nan 0.000 0.434 258 V N 1.714 121.682 119.914 0.089 0.000 2.282 258 V HA -0.178 3.941 4.120 -0.001 0.000 0.249 258 V C 2.491 178.633 176.094 0.080 0.000 1.057 258 V CA 1.653 64.045 62.300 0.153 0.000 1.032 258 V CB -0.746 31.156 31.823 0.132 0.000 0.645 258 V HN 0.430 nan 8.190 nan 0.000 0.447 259 L N -0.744 120.480 121.223 0.002 0.000 2.131 259 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 259 L C 2.573 179.376 176.870 -0.112 0.000 1.092 259 L CA 1.768 56.546 54.840 -0.103 0.000 0.759 259 L CB -0.838 41.147 42.059 -0.123 0.000 0.903 259 L HN 0.505 nan 8.230 nan 0.000 0.435 260 H N -0.472 118.484 119.070 -0.190 0.000 2.321 260 H HA -0.217 4.339 4.556 -0.001 0.000 0.300 260 H C 2.080 177.299 175.328 -0.181 0.000 1.087 260 H CA 2.016 57.921 56.048 -0.239 0.000 1.319 260 H CB 0.038 29.585 29.762 -0.359 0.000 1.379 260 H HN 0.257 nan 8.280 nan 0.000 0.501 261 Y N 0.331 120.585 120.300 -0.076 0.000 2.497 261 Y HA -0.066 4.483 4.550 -0.002 0.000 0.292 261 Y C 2.466 178.303 175.900 -0.104 0.000 1.137 261 Y CA 0.632 58.665 58.100 -0.111 0.000 1.285 261 Y CB -0.244 38.218 38.460 0.004 0.000 0.991 261 Y HN 0.228 nan 8.280 nan 0.000 0.556 262 M N -0.710 118.901 119.600 0.019 0.000 2.563 262 M HA 0.014 4.493 4.480 -0.001 0.000 0.231 262 M C 0.092 176.315 176.300 -0.128 0.000 1.136 262 M CA 0.695 55.968 55.300 -0.044 0.000 1.026 262 M CB 0.053 32.590 32.600 -0.105 0.000 1.597 262 M HN 0.012 nan 8.290 nan 0.000 0.495 263 D N -0.639 119.668 120.400 -0.155 0.000 2.981 263 D HA -0.143 4.496 4.640 -0.001 0.000 0.223 263 D C 0.418 176.619 176.300 -0.166 0.000 1.151 263 D CA 0.330 54.238 54.000 -0.153 0.000 0.827 263 D CB -0.888 39.861 40.800 -0.085 0.000 1.101 263 D HN 0.216 nan 8.370 nan 0.000 0.426 264 V N -1.361 118.413 119.914 -0.235 0.000 2.690 264 V HA 0.162 4.281 4.120 -0.001 0.000 0.240 264 V C 1.167 177.173 176.094 -0.147 0.000 1.078 264 V CA 0.535 62.681 62.300 -0.257 0.000 1.102 264 V CB 0.620 32.126 31.823 -0.528 0.000 0.800 264 V HN 0.099 nan 8.190 nan 0.000 0.479 265 V N 0.945 120.791 119.914 -0.113 0.000 2.350 265 V HA 0.274 4.393 4.120 -0.001 0.000 0.276 265 V C 1.218 177.347 176.094 0.058 0.000 1.028 265 V CA 0.215 62.488 62.300 -0.045 0.000 0.860 265 V CB 1.271 33.061 31.823 -0.056 0.000 0.990 265 V HN 0.350 nan 8.190 nan 0.000 0.453 266 S N 3.752 119.477 115.700 0.042 0.000 2.368 266 S HA -0.033 4.437 4.470 -0.001 0.000 0.225 266 S C 0.573 175.234 174.600 0.101 0.000 1.030 266 S CA 1.028 59.285 58.200 0.095 0.000 0.999 266 S CB 0.127 63.348 63.200 0.035 0.000 0.844 266 S HN 0.545 nan 8.310 nan 0.000 0.459 267 V N 3.035 122.942 119.914 -0.013 0.000 2.482 267 V HA 0.306 4.426 4.120 -0.001 0.000 0.295 267 V C -2.399 173.618 176.094 -0.127 0.000 1.026 267 V CA -1.512 60.721 62.300 -0.113 0.000 0.856 267 V CB 2.037 33.836 31.823 -0.040 0.000 1.001 267 V HN 0.097 nan 8.190 nan 0.000 0.424 268 P HA 0.242 nan 4.420 nan 0.000 0.236 268 P C -0.232 177.026 177.300 -0.070 0.000 1.709 268 P CA -0.031 62.972 63.100 -0.161 0.000 0.942 268 P CB 0.214 31.758 31.700 -0.260 0.000 1.615 269 L N -0.083 121.135 121.223 -0.009 0.000 2.334 269 L HA 0.324 4.663 4.340 -0.001 0.000 0.277 269 L C 0.850 177.813 176.870 0.155 0.000 1.075 269 L CA -0.696 54.176 54.840 0.054 0.000 0.804 269 L CB 0.987 43.082 42.059 0.060 0.000 1.174 269 L HN 0.041 nan 8.230 nan 0.000 0.438 270 C N 1.544 120.917 119.300 0.121 0.000 2.347 270 C HA 0.416 4.875 4.460 -0.001 0.000 0.366 270 C C 0.811 175.882 174.990 0.135 0.000 1.241 270 C CA -0.784 58.337 59.018 0.172 0.000 2.360 270 C CB 1.054 28.740 27.740 -0.090 0.000 2.290 270 C HN 0.736 nan 8.230 nan 0.000 0.587 271 R N 1.027 121.557 120.500 0.050 0.000 2.490 271 R HA 0.202 4.541 4.340 -0.001 0.000 0.278 271 R C -0.107 176.256 176.300 0.105 0.000 1.069 271 R CA -0.433 55.586 56.100 -0.134 0.000 1.080 271 R CB 0.503 30.546 30.300 -0.428 0.000 1.030 271 R HN 0.547 nan 8.270 nan 0.000 0.491 272 K N 3.001 123.405 120.400 0.007 0.000 2.448 272 K HA 0.027 4.346 4.320 -0.001 0.000 0.278 272 K C -1.574 175.014 176.600 -0.021 0.000 1.009 272 K CA -0.961 55.334 56.287 0.014 0.000 0.995 272 K CB 0.482 32.971 32.500 -0.017 0.000 0.917 272 K HN 0.469 nan 8.250 nan 0.000 0.481 273 P HA 0.084 nan 4.420 nan 0.000 0.257 273 P C -0.249 176.999 177.300 -0.085 0.000 1.281 273 P CA -0.160 62.885 63.100 -0.092 0.000 0.826 273 P CB 0.171 31.794 31.700 -0.129 0.000 1.237 274 F N 1.540 121.504 119.950 0.024 0.000 2.608 274 F HA 0.276 4.802 4.527 -0.002 0.000 0.380 274 F C 1.855 177.667 175.800 0.021 0.000 1.083 274 F CA 0.557 58.577 58.000 0.033 0.000 1.266 274 F CB -0.017 39.023 39.000 0.067 0.000 1.076 274 F HN -0.069 nan 8.300 nan 0.000 0.574 275 G N 3.514 112.442 108.800 0.212 0.000 2.535 275 G HA2 0.573 4.532 3.960 -0.001 0.000 0.303 275 G HA3 0.573 4.532 3.960 -0.001 0.000 0.303 275 G C -2.570 172.404 174.900 0.123 0.000 1.237 275 G CA -1.287 43.891 45.100 0.129 0.000 0.986 275 G HN 0.429 nan 8.290 nan 0.000 0.494 276 P HA 0.231 nan 4.420 nan 0.000 0.274 276 P C -0.046 177.300 177.300 0.077 0.000 1.256 276 P CA -0.403 62.734 63.100 0.061 0.000 0.795 276 P CB 0.967 32.690 31.700 0.038 0.000 1.038 277 V N 1.729 121.687 119.914 0.073 0.000 2.673 277 V HA -0.045 4.074 4.120 -0.001 0.000 0.303 277 V C 1.133 177.305 176.094 0.130 0.000 1.046 277 V CA 0.267 62.639 62.300 0.120 0.000 1.126 277 V CB -0.347 31.548 31.823 0.120 0.000 0.934 277 V HN 0.621 nan 8.190 nan 0.000 0.487 278 D N 3.707 124.217 120.400 0.184 0.000 2.487 278 D HA -0.026 4.613 4.640 -0.001 0.000 0.243 278 D C 1.223 177.541 176.300 0.030 0.000 1.154 278 D CA 0.285 54.331 54.000 0.077 0.000 0.876 278 D CB 0.906 41.712 40.800 0.010 0.000 1.161 278 D HN 0.686 nan 8.370 nan 0.000 0.478 279 E N 2.708 122.907 120.200 -0.003 0.000 2.209 279 E HA -0.244 4.105 4.350 -0.001 0.000 0.196 279 E C 1.831 178.409 176.600 -0.036 0.000 0.993 279 E CA 0.959 57.363 56.400 0.007 0.000 0.819 279 E CB 0.041 29.744 29.700 0.004 0.000 0.745 279 E HN 0.602 nan 8.360 nan 0.000 0.477 280 K N 0.278 120.581 120.400 -0.163 0.000 2.280 280 K HA -0.177 4.142 4.320 -0.001 0.000 0.202 280 K C 0.977 177.458 176.600 -0.199 0.000 1.047 280 K CA 1.299 57.445 56.287 -0.234 0.000 0.942 280 K CB -0.150 32.128 32.500 -0.370 0.000 0.739 280 K HN 0.176 nan 8.250 nan 0.000 0.457 281 Y N 1.250 121.575 120.300 0.042 0.000 2.482 281 Y HA 0.206 4.755 4.550 -0.002 0.000 0.270 281 Y C 1.784 177.726 175.900 0.069 0.000 1.152 281 Y CA -0.311 57.818 58.100 0.048 0.000 1.292 281 Y CB -0.054 38.435 38.460 0.048 0.000 1.070 281 Y HN -0.073 nan 8.280 nan 0.000 0.528 282 L N 0.281 121.622 121.223 0.196 0.000 2.046 282 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 282 L C -0.371 176.573 176.870 0.123 0.000 1.077 282 L CA 1.140 56.106 54.840 0.211 0.000 0.747 282 L CB -1.610 40.576 42.059 0.210 0.000 0.896 282 L HN 0.144 nan 8.230 nan 0.000 0.432 283 P HA -0.179 nan 4.420 nan 0.000 0.215 283 P C 1.289 178.600 177.300 0.018 0.000 1.153 283 P CA 1.325 64.429 63.100 0.008 0.000 0.853 283 P CB 0.067 31.775 31.700 0.013 0.000 0.788 284 E N -0.693 119.553 120.200 0.076 0.000 2.077 284 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 284 E C 2.002 178.647 176.600 0.075 0.000 0.989 284 E CA 0.878 57.324 56.400 0.077 0.000 0.800 284 E CB -0.608 29.159 29.700 0.113 0.000 0.746 284 E HN 0.220 nan 8.360 nan 0.000 0.452 285 L N 0.754 122.049 121.223 0.120 0.000 2.093 285 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 285 L C 2.572 179.527 176.870 0.141 0.000 1.085 285 L CA 1.110 56.050 54.840 0.167 0.000 0.755 285 L CB -0.270 41.948 42.059 0.265 0.000 0.904 285 L HN 0.037 nan 8.230 nan 0.000 0.435 286 K N 0.402 120.761 120.400 -0.068 0.000 2.057 286 K HA -0.163 4.156 4.320 -0.001 0.000 0.206 286 K C 2.174 178.683 176.600 -0.150 0.000 1.050 286 K CA 1.266 57.303 56.287 -0.416 0.000 0.935 286 K CB -0.102 31.922 32.500 -0.793 0.000 0.715 286 K HN 0.238 nan 8.250 nan 0.000 0.439 287 A N 1.255 124.028 122.820 -0.079 0.000 1.908 287 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 287 A C 2.043 179.638 177.584 0.017 0.000 1.181 287 A CA 1.529 53.550 52.037 -0.026 0.000 0.627 287 A CB -0.667 18.328 19.000 -0.008 0.000 0.818 287 A HN 0.408 nan 8.150 nan 0.000 0.445 288 L N -0.289 120.959 121.223 0.042 0.000 2.046 288 L HA -0.031 4.308 4.340 -0.001 0.000 0.208 288 L C 2.656 179.584 176.870 0.097 0.000 1.077 288 L CA 2.184 57.066 54.840 0.070 0.000 0.747 288 L CB -0.933 41.172 42.059 0.076 0.000 0.896 288 L HN 0.341 nan 8.230 nan 0.000 0.432 289 A N -0.938 121.950 122.820 0.113 0.000 1.883 289 A HA -0.288 4.031 4.320 -0.001 0.000 0.217 289 A C 2.188 179.840 177.584 0.114 0.000 1.186 289 A CA 2.020 54.144 52.037 0.144 0.000 0.624 289 A CB -0.651 18.466 19.000 0.194 0.000 0.822 289 A HN 0.669 nan 8.150 nan 0.000 0.444 290 Q N -1.048 118.789 119.800 0.062 0.000 2.084 290 Q HA -0.241 4.098 4.340 -0.001 0.000 0.202 290 Q C 2.390 178.427 176.000 0.062 0.000 0.978 290 Q CA 1.626 57.456 55.803 0.046 0.000 0.844 290 Q CB -0.225 28.516 28.738 0.005 0.000 0.898 290 Q HN 0.845 nan 8.270 nan 0.000 0.426 291 Q N 0.778 120.618 119.800 0.067 0.000 2.061 291 Q HA -0.192 4.147 4.340 -0.001 0.000 0.204 291 Q C 2.074 178.148 176.000 0.123 0.000 0.984 291 Q CA 1.222 57.072 55.803 0.078 0.000 0.846 291 Q CB -0.052 28.728 28.738 0.070 0.000 0.902 291 Q HN 0.409 nan 8.270 nan 0.000 0.421 292 L N -0.116 121.209 121.223 0.171 0.000 2.093 292 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 292 L C 2.655 179.684 176.870 0.265 0.000 1.085 292 L CA 0.830 55.844 54.840 0.291 0.000 0.755 292 L CB -0.296 41.958 42.059 0.326 0.000 0.904 292 L HN 0.362 nan 8.230 nan 0.000 0.435 293 M N -0.827 118.884 119.600 0.185 0.000 2.117 293 M HA -0.247 4.232 4.480 -0.001 0.000 0.262 293 M C 2.367 178.695 176.300 0.047 0.000 1.065 293 M CA 1.663 57.038 55.300 0.124 0.000 1.114 293 M CB -0.295 32.371 32.600 0.110 0.000 1.361 293 M HN 0.184 nan 8.290 nan 0.000 0.408 294 Q N 0.879 120.708 119.800 0.049 0.000 2.084 294 Q HA -0.206 4.133 4.340 -0.001 0.000 0.202 294 Q C 1.690 177.684 176.000 -0.009 0.000 0.978 294 Q CA 1.950 57.762 55.803 0.016 0.000 0.844 294 Q CB -0.208 28.544 28.738 0.024 0.000 0.898 294 Q HN 0.557 nan 8.270 nan 0.000 0.426 295 E N -0.279 119.936 120.200 0.025 0.000 2.106 295 E HA -0.213 4.136 4.350 -0.001 0.000 0.192 295 E C 1.918 178.398 176.600 -0.201 0.000 0.984 295 E CA 1.185 57.586 56.400 0.002 0.000 0.806 295 E CB -0.100 29.703 29.700 0.172 0.000 0.750 295 E HN 0.510 nan 8.360 nan 0.000 0.458 296 R N 0.092 120.391 120.500 -0.336 0.000 2.161 296 R HA 0.127 4.467 4.340 -0.001 0.000 0.213 296 R C 1.099 177.154 176.300 -0.408 0.000 1.055 296 R CA 0.728 56.389 56.100 -0.732 0.000 0.996 296 R CB -0.411 29.283 30.300 -1.010 0.000 0.901 296 R HN 0.137 nan 8.270 nan 0.000 0.456 297 G N 0.000 108.669 108.800 -0.219 0.000 5.446 297 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 297 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 297 G CA 0.000 45.015 45.100 -0.142 0.000 0.502 297 G HN 0.000 nan 8.290 nan 0.000 0.925