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 3l3s_1_J DATA FIRST_RESID 9 DATA SEQUENCE LLGEVLSEGV LTLTLGRAPA HPLSRAXIAA LHDALRRAXG DDHVHVLVIH DATA SEQUENCE GPGRIFCAGH DLKEIGXXXX XXXEGRAFVT DLFEACSALX LDLAHCPKPT DATA SEQUENCE IALVEGIATA AGLQLXAACD LAYASPAARF CLPGVQNGGF XTTPAVAVSR DATA SEQUENCE VIGRRAVTEX ALTGATYDAD WALAAGLINR ILPEAALATH VADLAGALAA DATA SEQUENCE RNQAPLRRGL ETLNRHLELP LEQAYALATP VXVEHFXDPG 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.869 176.870 -0.002 0.000 1.165 9 L CA 0.000 54.844 54.840 0.007 0.000 0.813 9 L CB 0.000 42.065 42.059 0.010 0.000 0.961 10 L N 4.207 125.425 121.223 -0.008 0.000 2.737 10 L HA 0.662 5.001 4.340 -0.002 0.000 0.261 10 L C -0.313 176.548 176.870 -0.015 0.000 0.949 10 L CA -0.149 54.678 54.840 -0.022 0.000 0.952 10 L CB 1.833 43.883 42.059 -0.015 0.000 1.337 10 L HN 0.829 nan 8.230 nan 0.000 0.430 11 G N 3.278 112.064 108.800 -0.023 0.000 2.372 11 G HA2 0.533 4.491 3.960 -0.002 0.000 0.283 11 G HA3 0.533 4.491 3.960 -0.002 0.000 0.283 11 G C -0.720 174.178 174.900 -0.003 0.000 1.177 11 G CA -0.198 44.895 45.100 -0.010 0.000 0.842 11 G HN 0.675 nan 8.290 nan 0.000 0.503 12 E N 1.139 121.342 120.200 0.004 0.000 2.265 12 E HA 0.470 4.818 4.350 -0.002 0.000 0.262 12 E C -1.385 175.219 176.600 0.007 0.000 0.889 12 E CA -0.822 55.583 56.400 0.009 0.000 0.789 12 E CB 2.091 31.798 29.700 0.012 0.000 1.221 12 E HN 0.195 nan 8.360 nan 0.000 0.414 13 V N 3.428 123.346 119.914 0.008 0.000 2.495 13 V HA 0.378 4.497 4.120 -0.002 0.000 0.298 13 V C -0.747 175.345 176.094 -0.004 0.000 1.031 13 V CA -0.963 61.337 62.300 0.001 0.000 0.871 13 V CB 1.625 33.450 31.823 0.003 0.000 0.988 13 V HN 0.679 nan 8.190 nan 0.000 0.432 14 L N 4.106 125.320 121.223 -0.016 0.000 2.298 14 L HA 0.793 5.131 4.340 -0.002 0.000 0.284 14 L C -0.193 176.652 176.870 -0.043 0.000 1.013 14 L CA 0.430 55.253 54.840 -0.027 0.000 0.824 14 L CB 1.580 43.619 42.059 -0.032 0.000 1.221 14 L HN 0.702 nan 8.230 nan 0.000 0.418 15 S N 3.856 119.531 115.700 -0.042 0.000 2.736 15 S HA 0.453 4.922 4.470 -0.002 0.000 0.285 15 S C -0.456 174.111 174.600 -0.055 0.000 1.163 15 S CA -0.397 57.775 58.200 -0.047 0.000 1.025 15 S CB 0.508 63.689 63.200 -0.031 0.000 1.030 15 S HN 0.755 nan 8.310 nan 0.000 0.486 16 E N 2.886 123.044 120.200 -0.069 0.000 2.360 16 E HA -0.244 4.105 4.350 -0.002 0.000 0.238 16 E C 0.837 177.368 176.600 -0.115 0.000 1.186 16 E CA 0.723 57.077 56.400 -0.077 0.000 0.719 16 E CB -1.753 27.919 29.700 -0.046 0.000 1.236 16 E HN 1.468 nan 8.360 nan 0.000 0.386 17 G N -1.409 107.288 108.800 -0.171 0.000 2.162 17 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.260 17 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.260 17 G C 0.241 175.088 174.900 -0.088 0.000 0.976 17 G CA 0.191 45.130 45.100 -0.268 0.000 0.655 17 G HN 0.419 nan 8.290 nan 0.000 0.533 18 V N 1.248 121.136 119.914 -0.044 0.000 2.313 18 V HA 0.594 4.713 4.120 -0.002 0.000 0.278 18 V C 0.184 176.279 176.094 0.002 0.000 1.017 18 V CA -0.784 61.515 62.300 -0.003 0.000 0.823 18 V CB 1.493 33.315 31.823 -0.002 0.000 1.010 18 V HN 0.400 nan 8.190 nan 0.000 0.443 19 L N 5.797 127.032 121.223 0.019 0.000 2.261 19 L HA 0.507 4.846 4.340 -0.002 0.000 0.289 19 L C 0.472 177.362 176.870 0.032 0.000 1.059 19 L CA 0.747 55.601 54.840 0.023 0.000 0.816 19 L CB 1.089 43.167 42.059 0.032 0.000 1.191 19 L HN 0.662 nan 8.230 nan 0.000 0.431 20 T N 6.768 121.339 114.554 0.028 0.000 2.762 20 T HA 0.385 4.734 4.350 -0.002 0.000 0.303 20 T C 0.168 174.893 174.700 0.042 0.000 0.977 20 T CA -0.231 61.894 62.100 0.042 0.000 0.961 20 T CB 0.063 68.954 68.868 0.039 0.000 0.944 20 T HN 0.400 nan 8.240 nan 0.000 0.481 21 L N 4.193 125.444 121.223 0.045 0.000 2.283 21 L HA 0.287 4.625 4.340 -0.002 0.000 0.287 21 L C 0.412 177.289 176.870 0.012 0.000 1.073 21 L CA -0.382 54.471 54.840 0.022 0.000 0.822 21 L CB 0.339 42.408 42.059 0.016 0.000 1.186 21 L HN 0.583 nan 8.230 nan 0.000 0.436 22 T N 4.420 118.964 114.554 -0.015 0.000 2.753 22 T HA 0.375 4.724 4.350 -0.002 0.000 0.297 22 T C 0.033 174.628 174.700 -0.174 0.000 0.981 22 T CA -0.654 61.400 62.100 -0.075 0.000 0.956 22 T CB 0.903 69.756 68.868 -0.026 0.000 0.936 22 T HN 0.123 nan 8.240 nan 0.000 0.463 23 L N 3.605 124.629 121.223 -0.332 0.000 2.499 23 L HA 0.429 4.768 4.340 -0.002 0.000 0.273 23 L C 1.199 177.848 176.870 -0.369 0.000 1.195 23 L CA 0.711 55.318 54.840 -0.388 0.000 0.882 23 L CB 0.094 41.801 42.059 -0.587 0.000 1.133 23 L HN 0.822 nan 8.230 nan 0.000 0.483 24 G N 1.884 110.624 108.800 -0.101 0.000 2.849 24 G HA2 0.500 4.459 3.960 -0.002 0.000 0.174 24 G HA3 0.500 4.459 3.960 -0.002 0.000 0.174 24 G C -0.514 174.494 174.900 0.181 0.000 1.370 24 G CA -0.940 44.185 45.100 0.042 0.000 1.040 24 G HN 0.625 nan 8.290 nan 0.000 0.582 25 R N -1.431 119.121 120.500 0.087 0.000 2.331 25 R HA 0.106 4.444 4.340 -0.002 0.000 0.335 25 R C 0.311 176.607 176.300 -0.006 0.000 1.089 25 R CA 1.109 57.235 56.100 0.045 0.000 0.921 25 R CB -1.801 28.521 30.300 0.037 0.000 2.657 25 R HN 2.581 nan 8.270 nan 0.000 0.496 26 A N 3.397 126.196 122.820 -0.035 0.000 6.880 26 A HA -0.168 4.150 4.320 -0.002 0.000 0.254 26 A C -1.942 175.514 177.584 -0.213 0.000 2.140 26 A CA 0.389 52.372 52.037 -0.090 0.000 0.766 26 A CB -0.882 18.072 19.000 -0.077 0.000 0.986 26 A HN 0.648 nan 8.150 nan 0.000 0.395 27 P HA 0.475 nan 4.420 nan 0.000 0.214 27 P C 0.213 177.315 177.300 -0.330 0.000 1.826 27 P CA 1.009 63.942 63.100 -0.278 0.000 0.977 27 P CB 0.088 31.705 31.700 -0.139 0.000 1.930 28 A N 0.328 122.850 122.820 -0.496 0.000 1.806 28 A HA 0.130 4.448 4.320 -0.002 0.000 0.193 28 A C 0.341 177.746 177.584 -0.299 0.000 1.883 28 A CA -0.012 51.835 52.037 -0.317 0.000 1.434 28 A CB -0.529 18.378 19.000 -0.155 0.000 1.505 28 A HN 0.330 nan 8.150 nan 0.000 0.364 29 H N 0.180 119.202 119.070 -0.081 0.000 2.672 29 H HA -0.093 4.462 4.556 -0.002 0.000 0.325 29 H C -2.529 172.744 175.328 -0.091 0.000 1.158 29 H CA 1.038 57.019 56.048 -0.111 0.000 1.134 29 H CB -2.158 27.489 29.762 -0.192 0.000 1.553 29 H HN 0.498 nan 8.280 nan 0.000 0.419 30 P HA 0.174 nan 4.420 nan 0.000 0.279 30 P C 0.550 177.867 177.300 0.029 0.000 1.239 30 P CA -0.500 62.614 63.100 0.023 0.000 0.789 30 P CB 1.191 32.909 31.700 0.030 0.000 0.933 31 L N 2.553 123.787 121.223 0.018 0.000 2.404 31 L HA 0.122 4.460 4.340 -0.002 0.000 0.277 31 L C 1.349 178.298 176.870 0.133 0.000 1.184 31 L CA -0.170 54.686 54.840 0.027 0.000 1.013 31 L CB -0.433 41.572 42.059 -0.090 0.000 1.318 31 L HN 0.449 nan 8.230 nan 0.000 0.435 32 S N 0.847 116.611 115.700 0.107 0.000 2.681 32 S HA 0.297 4.766 4.470 -0.002 0.000 0.270 32 S C 1.020 175.690 174.600 0.116 0.000 1.209 32 S CA -0.813 57.464 58.200 0.129 0.000 0.988 32 S CB 1.627 64.889 63.200 0.103 0.000 1.006 32 S HN 0.514 nan 8.310 nan 0.000 0.558 33 R N 0.662 121.239 120.500 0.128 0.000 2.152 33 R HA 0.179 4.518 4.340 -0.002 0.000 0.232 33 R C 0.965 177.318 176.300 0.087 0.000 1.117 33 R CA 1.214 57.370 56.100 0.094 0.000 0.981 33 R CB -1.410 28.971 30.300 0.136 0.000 0.870 33 R HN 0.821 nan 8.270 nan 0.000 0.451 37 A N 1.222 124.099 122.820 0.095 0.000 1.898 37 A HA 0.043 4.361 4.320 -0.002 0.000 0.216 37 A C 2.357 179.996 177.584 0.092 0.000 1.181 37 A CA 2.196 54.294 52.037 0.101 0.000 0.620 37 A CB -0.666 18.373 19.000 0.066 0.000 0.819 37 A HN 0.435 nan 8.150 nan 0.000 0.442 38 A N -0.340 122.519 122.820 0.064 0.000 1.908 38 A HA -0.078 4.241 4.320 -0.002 0.000 0.218 38 A C 2.189 179.805 177.584 0.054 0.000 1.181 38 A CA 1.600 53.666 52.037 0.048 0.000 0.627 38 A CB -0.574 18.444 19.000 0.030 0.000 0.818 38 A HN 0.475 nan 8.150 nan 0.000 0.445 39 L N -2.001 119.255 121.223 0.055 0.000 2.072 39 L HA -0.130 4.209 4.340 -0.002 0.000 0.205 39 L C 2.718 179.643 176.870 0.092 0.000 1.079 39 L CA 1.263 56.130 54.840 0.044 0.000 0.752 39 L CB -0.527 41.536 42.059 0.007 0.000 0.906 39 L HN 0.468 nan 8.230 nan 0.000 0.436 40 H N 0.414 119.494 119.070 0.017 0.000 2.389 40 H HA -0.141 4.414 4.556 -0.002 0.000 0.299 40 H C 1.706 177.046 175.328 0.020 0.000 1.081 40 H CA 1.481 57.540 56.048 0.020 0.000 1.345 40 H CB 0.045 29.820 29.762 0.021 0.000 1.393 40 H HN 0.292 nan 8.280 nan 0.000 0.520 41 D N -0.224 120.261 120.400 0.142 0.000 2.224 41 D HA -0.026 4.613 4.640 -0.002 0.000 0.205 41 D C 2.084 178.423 176.300 0.064 0.000 0.965 41 D CA 1.035 55.072 54.000 0.062 0.000 0.852 41 D CB -0.252 40.571 40.800 0.038 0.000 0.947 41 D HN 0.407 nan 8.370 nan 0.000 0.494 42 A N 0.436 123.298 122.820 0.071 0.000 2.016 42 A HA 0.019 4.338 4.320 -0.002 0.000 0.217 42 A C 2.159 179.782 177.584 0.065 0.000 1.162 42 A CA 0.355 52.425 52.037 0.055 0.000 0.662 42 A CB -0.425 18.600 19.000 0.042 0.000 0.812 42 A HN 0.192 nan 8.150 nan 0.000 0.450 43 L N -1.066 120.211 121.223 0.089 0.000 2.095 43 L HA -0.084 4.255 4.340 -0.002 0.000 0.204 43 L C 2.784 179.712 176.870 0.097 0.000 1.080 43 L CA 1.022 55.918 54.840 0.093 0.000 0.759 43 L CB -0.308 41.815 42.059 0.107 0.000 0.914 43 L HN 0.388 nan 8.230 nan 0.000 0.439 44 R N -0.124 120.440 120.500 0.108 0.000 2.073 44 R HA -0.107 4.232 4.340 -0.002 0.000 0.234 44 R C 0.695 177.026 176.300 0.053 0.000 1.134 44 R CA 1.012 57.156 56.100 0.073 0.000 0.952 44 R CB -0.143 30.180 30.300 0.040 0.000 0.850 44 R HN 0.265 nan 8.270 nan 0.000 0.433 45 R N 0.834 121.363 120.500 0.049 0.000 2.891 45 R HA 0.403 4.742 4.340 -0.002 0.000 0.248 45 R C -0.777 175.553 176.300 0.050 0.000 1.439 45 R CA -0.067 56.059 56.100 0.043 0.000 1.288 45 R CB 1.020 31.342 30.300 0.037 0.000 1.212 45 R HN 0.204 nan 8.270 nan 0.000 0.605 49 D N 0.725 121.145 120.400 0.032 0.000 2.381 49 D HA 0.396 5.035 4.640 -0.002 0.000 0.235 49 D C 0.679 176.996 176.300 0.028 0.000 1.068 49 D CA -0.542 53.475 54.000 0.028 0.000 0.832 49 D CB 1.373 42.209 40.800 0.060 0.000 1.101 49 D HN -0.096 nan 8.370 nan 0.000 0.515 50 D N 1.862 122.239 120.400 -0.038 0.000 2.218 50 D HA -0.157 4.481 4.640 -0.002 0.000 0.204 50 D C 1.303 177.627 176.300 0.040 0.000 0.976 50 D CA 0.890 54.876 54.000 -0.023 0.000 0.853 50 D CB 0.120 40.855 40.800 -0.109 0.000 0.939 50 D HN 0.588 nan 8.370 nan 0.000 0.481 51 H N -0.070 119.024 119.070 0.041 0.000 2.489 51 H HA 0.019 4.573 4.556 -0.002 0.000 0.293 51 H C 0.425 175.690 175.328 -0.105 0.000 1.066 51 H CA 0.326 56.349 56.048 -0.042 0.000 1.305 51 H CB 0.095 29.836 29.762 -0.036 0.000 1.386 51 H HN -0.026 nan 8.280 nan 0.000 0.551 52 V N 1.519 121.500 119.914 0.111 0.000 2.383 52 V HA 0.076 4.195 4.120 -0.002 0.000 0.275 52 V C 0.705 176.918 176.094 0.199 0.000 1.036 52 V CA -0.084 62.265 62.300 0.083 0.000 0.889 52 V CB 1.365 33.239 31.823 0.083 0.000 0.985 52 V HN 0.431 nan 8.190 nan 0.000 0.459 53 H N 2.499 121.591 119.070 0.036 0.000 2.430 53 H HA 0.343 4.898 4.556 -0.002 0.000 0.297 53 H C 0.003 175.343 175.328 0.020 0.000 1.016 53 H CA 0.153 56.214 56.048 0.022 0.000 1.294 53 H CB 1.319 31.090 29.762 0.016 0.000 1.465 53 H HN 0.433 nan 8.280 nan 0.000 0.547 54 V N 2.450 122.456 119.914 0.153 0.000 2.769 54 V HA 0.218 4.337 4.120 -0.002 0.000 0.312 54 V C -0.715 175.422 176.094 0.071 0.000 1.061 54 V CA -0.805 61.550 62.300 0.092 0.000 0.931 54 V CB 3.050 34.918 31.823 0.076 0.000 1.010 54 V HN 0.187 nan 8.190 nan 0.000 0.433 55 L N 3.827 125.090 121.223 0.066 0.000 2.305 55 L HA 0.610 4.948 4.340 -0.002 0.000 0.284 55 L C -0.608 176.305 176.870 0.071 0.000 1.013 55 L CA -0.342 54.536 54.840 0.063 0.000 0.819 55 L CB 1.795 43.890 42.059 0.061 0.000 1.227 55 L HN 0.418 nan 8.230 nan 0.000 0.417 56 V N 5.354 125.311 119.914 0.072 0.000 2.409 56 V HA 0.417 4.535 4.120 -0.002 0.000 0.291 56 V C -0.084 176.076 176.094 0.109 0.000 1.020 56 V CA -0.561 61.793 62.300 0.090 0.000 0.848 56 V CB 2.252 34.116 31.823 0.069 0.000 0.990 56 V HN 0.449 nan 8.190 nan 0.000 0.430 57 I N 4.958 125.618 120.570 0.150 0.000 2.312 57 I HA 0.415 4.583 4.170 -0.002 0.000 0.290 57 I C -0.229 176.060 176.117 0.288 0.000 1.008 57 I CA -0.048 61.353 61.300 0.168 0.000 1.226 57 I CB 0.848 38.946 38.000 0.164 0.000 1.371 57 I HN 0.586 nan 8.210 nan 0.000 0.468 58 H N 4.800 123.902 119.070 0.053 0.000 2.489 58 H HA 0.756 5.311 4.556 -0.002 0.000 0.343 58 H C -0.175 175.045 175.328 -0.180 0.000 1.086 58 H CA -1.270 54.812 56.048 0.057 0.000 1.198 58 H CB 1.752 31.538 29.762 0.039 0.000 1.490 58 H HN 0.576 nan 8.280 nan 0.000 0.504 59 G N 6.452 115.052 108.800 -0.333 0.000 3.039 59 G HA2 0.284 4.242 3.960 -0.002 0.000 0.329 59 G HA3 0.284 4.242 3.960 -0.002 0.000 0.329 59 G C -2.973 171.665 174.900 -0.437 0.000 1.361 59 G CA -1.440 43.221 45.100 -0.732 0.000 1.088 59 G HN 0.450 nan 8.290 nan 0.000 0.501 60 P HA 0.490 nan 4.420 nan 0.000 0.274 60 P C 0.787 178.153 177.300 0.110 0.000 1.231 60 P CA 0.723 63.680 63.100 -0.238 0.000 0.790 60 P CB 1.813 33.353 31.700 -0.266 0.000 0.951 61 G N 2.696 111.553 108.800 0.095 0.000 2.660 61 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.247 61 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.247 61 G C 0.851 175.790 174.900 0.065 0.000 1.328 61 G CA 0.038 45.180 45.100 0.070 0.000 0.884 61 G HN 0.683 nan 8.290 nan 0.000 0.531 62 R N -0.637 119.878 120.500 0.026 0.000 2.249 62 R HA 0.104 4.443 4.340 -0.002 0.000 0.230 62 R C 1.099 177.408 176.300 0.015 0.000 1.121 62 R CA 1.727 57.835 56.100 0.013 0.000 0.997 62 R CB -0.217 30.079 30.300 -0.007 0.000 0.867 62 R HN 0.528 nan 8.270 nan 0.000 0.465 63 I N 0.352 120.936 120.570 0.023 0.000 2.466 63 I HA 0.171 4.339 4.170 -0.002 0.000 0.289 63 I C 0.004 176.217 176.117 0.160 0.000 1.026 63 I CA -0.997 60.330 61.300 0.044 0.000 1.078 63 I CB 1.783 39.763 38.000 -0.034 0.000 1.249 63 I HN -0.130 nan 8.210 nan 0.000 0.429 64 F N 5.672 125.643 119.950 0.035 0.000 2.074 64 F HA 0.125 4.650 4.527 -0.002 0.000 0.293 64 F C 0.735 176.609 175.800 0.123 0.000 1.116 64 F CA 0.539 58.577 58.000 0.063 0.000 1.212 64 F CB 0.338 39.340 39.000 0.004 0.000 0.998 64 F HN 0.471 nan 8.300 nan 0.000 0.471 65 C N 0.358 119.694 119.300 0.060 0.000 2.947 65 C HA 0.627 5.086 4.460 -0.002 0.000 0.401 65 C C 1.075 176.092 174.990 0.044 0.000 1.019 65 C CA -0.510 58.488 59.018 -0.034 0.000 1.230 65 C CB 0.161 27.791 27.740 -0.184 0.000 1.644 65 C HN 0.670 nan 8.230 nan 0.000 0.523 66 A N 2.996 125.824 122.820 0.013 0.000 2.067 66 A HA 0.467 4.785 4.320 -0.002 0.000 0.219 66 A C 1.428 179.024 177.584 0.020 0.000 1.158 66 A CA 1.466 53.512 52.037 0.014 0.000 0.661 66 A CB -0.905 18.093 19.000 -0.003 0.000 0.801 66 A HN 2.731 nan 8.150 nan 0.000 0.452 67 G N -0.102 108.693 108.800 -0.010 0.000 3.273 67 G HA2 0.053 4.011 3.960 -0.002 0.000 0.325 67 G HA3 0.053 4.011 3.960 -0.002 0.000 0.325 67 G C -0.275 174.634 174.900 0.014 0.000 0.960 67 G CA -0.116 44.946 45.100 -0.064 0.000 0.808 67 G HN 1.368 nan 8.290 nan 0.000 0.387 68 H N -0.282 118.841 119.070 0.088 0.000 3.766 68 H HA -0.119 4.436 4.556 -0.002 0.000 0.272 68 H C 0.271 175.648 175.328 0.081 0.000 0.687 68 H CA 1.226 57.337 56.048 0.105 0.000 0.794 68 H CB 0.024 29.893 29.762 0.177 0.000 1.335 68 H HN 0.851 nan 8.280 nan 0.000 0.304 69 D N 3.859 124.383 120.400 0.205 0.000 2.339 69 D HA 0.110 4.749 4.640 -0.002 0.000 0.256 69 D C 0.544 176.924 176.300 0.135 0.000 1.214 69 D CA -0.416 53.663 54.000 0.132 0.000 0.877 69 D CB 0.431 41.297 40.800 0.111 0.000 1.111 69 D HN 0.367 nan 8.370 nan 0.000 0.478 70 L N 5.131 126.417 121.223 0.106 0.000 2.416 70 L HA 0.058 4.397 4.340 -0.002 0.000 0.243 70 L C 0.831 177.743 176.870 0.069 0.000 1.373 70 L CA 0.036 54.932 54.840 0.092 0.000 1.227 70 L CB -0.609 41.497 42.059 0.077 0.000 1.428 70 L HN 0.280 nan 8.230 nan 0.000 0.425 71 K N 0.347 120.798 120.400 0.086 0.000 2.961 71 K HA 0.222 4.540 4.320 -0.002 0.000 0.187 71 K C -0.171 176.445 176.600 0.027 0.000 1.110 71 K CA -0.658 55.652 56.287 0.039 0.000 0.968 71 K CB 0.559 33.074 32.500 0.024 0.000 1.287 71 K HN 0.145 nan 8.250 nan 0.000 0.578 72 E N 2.533 122.760 120.200 0.046 0.000 2.360 72 E HA 0.129 4.478 4.350 -0.002 0.000 0.269 72 E C -0.218 176.334 176.600 -0.080 0.000 1.022 72 E CA -0.284 56.148 56.400 0.053 0.000 0.887 72 E CB 0.842 30.588 29.700 0.078 0.000 0.990 72 E HN 0.486 nan 8.360 nan 0.000 0.426 73 I N 0.954 121.427 120.570 -0.162 0.000 4.575 73 I HA 0.673 4.842 4.170 -0.002 0.000 0.212 73 I C 1.057 177.131 176.117 -0.072 0.000 1.552 73 I CA -0.531 60.650 61.300 -0.198 0.000 1.147 73 I CB 0.568 38.343 38.000 -0.375 0.000 1.680 73 I HN 0.704 nan 8.210 nan 0.000 0.682 83 G N 0.647 109.469 108.800 0.037 0.000 2.205 83 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.180 83 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.180 83 G C 1.311 176.257 174.900 0.076 0.000 1.004 83 G CA 0.917 46.052 45.100 0.058 0.000 0.670 83 G HN 0.997 nan 8.290 nan 0.000 0.496 84 R N 0.311 120.841 120.500 0.049 0.000 2.210 84 R HA 0.560 4.899 4.340 -0.002 0.000 0.203 84 R C 2.488 178.799 176.300 0.019 0.000 1.010 84 R CA 1.301 57.419 56.100 0.029 0.000 1.008 84 R CB -0.279 30.037 30.300 0.027 0.000 0.923 84 R HN 0.598 nan 8.270 nan 0.000 0.469 85 A N 1.270 124.116 122.820 0.044 0.000 1.972 85 A HA -0.141 4.177 4.320 -0.002 0.000 0.219 85 A C 1.830 179.449 177.584 0.057 0.000 1.169 85 A CA 1.055 53.118 52.037 0.043 0.000 0.635 85 A CB -0.564 18.467 19.000 0.052 0.000 0.810 85 A HN 0.474 nan 8.150 nan 0.000 0.446 86 F N 0.473 120.384 119.950 -0.065 0.000 2.118 86 F HA -0.039 4.486 4.527 -0.002 0.000 0.293 86 F C 2.184 177.891 175.800 -0.155 0.000 1.102 86 F CA 1.584 59.529 58.000 -0.091 0.000 1.247 86 F CB -0.519 38.428 39.000 -0.088 0.000 1.017 86 F HN -0.010 nan 8.300 nan 0.000 0.475 87 V N 0.403 120.102 119.914 -0.358 0.000 2.380 87 V HA -0.349 3.769 4.120 -0.002 0.000 0.251 87 V C 2.289 178.068 176.094 -0.524 0.000 1.063 87 V CA 2.472 64.418 62.300 -0.591 0.000 1.055 87 V CB -1.431 30.215 31.823 -0.295 0.000 0.657 87 V HN 0.473 nan 8.190 nan 0.000 0.455 88 T N -0.654 113.757 114.554 -0.238 0.000 2.821 88 T HA -0.209 4.140 4.350 -0.002 0.000 0.267 88 T C 1.692 176.308 174.700 -0.140 0.000 1.046 88 T CA 1.747 63.782 62.100 -0.108 0.000 1.139 88 T CB -0.356 68.491 68.868 -0.034 0.000 0.871 88 T HN 0.644 nan 8.240 nan 0.000 0.454 89 D N 0.327 120.603 120.400 -0.208 0.000 2.178 89 D HA -0.045 4.594 4.640 -0.002 0.000 0.202 89 D C 1.941 178.090 176.300 -0.252 0.000 0.974 89 D CA 0.406 54.300 54.000 -0.177 0.000 0.841 89 D CB -0.141 40.576 40.800 -0.138 0.000 0.953 89 D HN 0.166 nan 8.370 nan 0.000 0.478 90 L N -0.611 120.307 121.223 -0.509 0.000 2.007 90 L HA -0.013 4.325 4.340 -0.002 0.000 0.205 90 L C 1.623 178.342 176.870 -0.251 0.000 1.073 90 L CA 1.531 56.039 54.840 -0.553 0.000 0.744 90 L CB -0.641 40.791 42.059 -1.045 0.000 0.898 90 L HN 0.016 nan 8.230 nan 0.000 0.435 91 F N 0.017 119.848 119.950 -0.199 0.000 2.407 91 F HA -0.038 4.488 4.527 -0.002 0.000 0.299 91 F C 2.498 178.269 175.800 -0.048 0.000 1.097 91 F CA 0.973 58.906 58.000 -0.111 0.000 1.422 91 F CB -0.837 38.092 39.000 -0.119 0.000 1.067 91 F HN 0.238 nan 8.300 nan 0.000 0.539 92 E N 0.233 120.499 120.200 0.110 0.000 2.072 92 E HA -0.035 4.314 4.350 -0.002 0.000 0.190 92 E C 2.305 178.950 176.600 0.076 0.000 0.982 92 E CA 1.119 57.563 56.400 0.074 0.000 0.803 92 E CB -0.225 29.495 29.700 0.035 0.000 0.755 92 E HN 0.179 nan 8.360 nan 0.000 0.453 93 A N -0.371 122.488 122.820 0.065 0.000 2.119 93 A HA -0.101 4.218 4.320 -0.002 0.000 0.216 93 A C 2.287 179.936 177.584 0.110 0.000 1.152 93 A CA 1.026 53.122 52.037 0.099 0.000 0.708 93 A CB -0.755 18.290 19.000 0.076 0.000 0.805 93 A HN 0.504 nan 8.150 nan 0.000 0.460 94 C N -0.996 118.377 119.300 0.122 0.000 2.505 94 C HA 0.051 4.509 4.460 -0.002 0.000 0.279 94 C C 2.927 177.961 174.990 0.073 0.000 1.316 94 C CA 1.460 60.562 59.018 0.140 0.000 1.720 94 C CB -0.943 26.990 27.740 0.322 0.000 2.050 94 C HN 0.513 nan 8.230 nan 0.000 0.493 95 S N 0.712 116.459 115.700 0.078 0.000 2.453 95 S HA 0.064 4.532 4.470 -0.002 0.000 0.231 95 S C 1.969 176.569 174.600 -0.001 0.000 1.005 95 S CA 1.027 59.244 58.200 0.029 0.000 0.949 95 S CB -0.234 62.987 63.200 0.035 0.000 0.774 95 S HN 0.796 nan 8.310 nan 0.000 0.510 96 A N 0.957 123.792 122.820 0.026 0.000 1.935 96 A HA 0.254 4.572 4.320 -0.002 0.000 0.214 96 A C 1.087 178.616 177.584 -0.091 0.000 1.178 96 A CA 0.274 52.343 52.037 0.053 0.000 0.640 96 A CB -0.365 18.742 19.000 0.178 0.000 0.825 96 A HN 0.420 nan 8.150 nan 0.000 0.447 100 D N 0.780 121.124 120.400 -0.092 0.000 2.144 100 D HA -0.126 4.513 4.640 -0.002 0.000 0.200 100 D C 1.926 178.226 176.300 -0.000 0.000 0.978 100 D CA 1.508 55.504 54.000 -0.006 0.000 0.833 100 D CB 0.601 41.426 40.800 0.042 0.000 0.961 100 D HN 0.200 nan 8.370 nan 0.000 0.470 101 L N 0.998 122.191 121.223 -0.051 0.000 2.072 101 L HA -0.020 4.318 4.340 -0.002 0.000 0.205 101 L C 2.219 179.093 176.870 0.006 0.000 1.079 101 L CA 1.532 56.360 54.840 -0.019 0.000 0.752 101 L CB -0.540 41.495 42.059 -0.040 0.000 0.906 101 L HN -0.111 nan 8.230 nan 0.000 0.436 102 A N -1.822 120.984 122.820 -0.023 0.000 1.969 102 A HA -0.191 4.128 4.320 -0.002 0.000 0.218 102 A C 1.894 179.562 177.584 0.140 0.000 1.169 102 A CA 1.538 53.581 52.037 0.010 0.000 0.635 102 A CB -0.922 18.040 19.000 -0.062 0.000 0.810 102 A HN 0.715 nan 8.150 nan 0.000 0.445 103 H N -2.309 116.756 119.070 -0.009 0.000 2.517 103 H HA 0.136 4.690 4.556 -0.002 0.000 0.282 103 H C 0.210 175.539 175.328 0.002 0.000 1.023 103 H CA -0.632 55.412 56.048 -0.006 0.000 1.169 103 H CB 0.146 29.908 29.762 -0.000 0.000 1.454 103 H HN 0.464 nan 8.280 nan 0.000 0.556 104 C N 2.685 122.054 119.300 0.115 0.000 2.648 104 C HA 0.055 4.514 4.460 -0.002 0.000 0.415 104 C C -0.748 174.271 174.990 0.049 0.000 1.366 104 C CA -1.492 57.570 59.018 0.072 0.000 1.756 104 C CB 0.644 28.418 27.740 0.057 0.000 2.549 104 C HN 0.362 nan 8.230 nan 0.000 0.597 105 P HA -0.044 nan 4.420 nan 0.000 0.219 105 P C -0.251 177.058 177.300 0.015 0.000 1.150 105 P CA 1.285 64.395 63.100 0.018 0.000 0.814 105 P CB 0.041 31.751 31.700 0.016 0.000 0.787 106 K N 0.427 120.843 120.400 0.027 0.000 2.249 106 K HA 0.267 4.586 4.320 -0.002 0.000 0.280 106 K C -2.434 174.187 176.600 0.034 0.000 1.033 106 K CA -2.177 54.129 56.287 0.031 0.000 0.946 106 K CB -0.155 32.375 32.500 0.049 0.000 1.005 106 K HN -0.067 nan 8.250 nan 0.000 0.469 107 P HA -0.058 nan 4.420 nan 0.000 0.264 107 P C -0.758 176.571 177.300 0.048 0.000 1.193 107 P CA 0.143 63.264 63.100 0.035 0.000 0.763 107 P CB 0.433 32.154 31.700 0.035 0.000 0.810 108 T N 1.607 116.188 114.554 0.045 0.000 2.797 108 T HA 0.749 5.097 4.350 -0.002 0.000 0.279 108 T C -0.251 174.485 174.700 0.060 0.000 0.991 108 T CA -0.728 61.404 62.100 0.054 0.000 0.979 108 T CB 0.535 69.431 68.868 0.047 0.000 0.943 108 T HN 0.118 nan 8.240 nan 0.000 0.444 109 I N 2.015 122.636 120.570 0.085 0.000 2.545 109 I HA 0.648 4.817 4.170 -0.002 0.000 0.292 109 I C -0.037 176.156 176.117 0.125 0.000 1.040 109 I CA -1.391 59.974 61.300 0.109 0.000 1.068 109 I CB 2.086 40.188 38.000 0.170 0.000 1.251 109 I HN 0.892 nan 8.210 nan 0.000 0.424 110 A N 6.072 128.951 122.820 0.098 0.000 2.304 110 A HA 0.726 5.045 4.320 -0.002 0.000 0.323 110 A C -1.068 176.592 177.584 0.128 0.000 1.195 110 A CA -0.452 51.665 52.037 0.133 0.000 0.826 110 A CB 1.130 20.152 19.000 0.037 0.000 1.184 110 A HN 0.595 nan 8.150 nan 0.000 0.496 111 L N 4.355 125.718 121.223 0.234 0.000 2.283 111 L HA 0.560 4.898 4.340 -0.002 0.000 0.281 111 L C -0.843 176.184 176.870 0.261 0.000 1.033 111 L CA -0.061 54.901 54.840 0.203 0.000 0.848 111 L CB 0.983 43.088 42.059 0.076 0.000 1.226 111 L HN 0.403 nan 8.230 nan 0.000 0.429 112 V N 5.401 125.347 119.914 0.054 0.000 2.513 112 V HA 0.512 4.631 4.120 -0.002 0.000 0.299 112 V C 0.530 176.674 176.094 0.083 0.000 1.035 112 V CA -0.296 61.981 62.300 -0.039 0.000 0.889 112 V CB 1.431 33.065 31.823 -0.314 0.000 0.988 112 V HN 0.835 nan 8.190 nan 0.000 0.440 113 E N 2.369 122.645 120.200 0.127 0.000 2.653 113 E HA 0.307 4.656 4.350 -0.002 0.000 0.218 113 E C 0.652 177.286 176.600 0.057 0.000 0.911 113 E CA 0.317 56.778 56.400 0.102 0.000 1.355 113 E CB 1.194 30.986 29.700 0.152 0.000 1.314 113 E HN 0.696 nan 8.360 nan 0.000 0.686 114 G N 1.471 110.304 108.800 0.056 0.000 3.212 114 G HA2 0.535 4.494 3.960 -0.002 0.000 0.188 114 G HA3 0.535 4.494 3.960 -0.002 0.000 0.188 114 G C -1.072 173.774 174.900 -0.091 0.000 1.254 114 G CA -0.897 44.211 45.100 0.015 0.000 0.957 114 G HN 0.117 nan 8.290 nan 0.000 0.596 115 I N 1.205 121.741 120.570 -0.058 0.000 2.325 115 I HA 0.570 4.739 4.170 -0.002 0.000 0.291 115 I C 0.208 176.300 176.117 -0.043 0.000 1.019 115 I CA -0.699 60.529 61.300 -0.120 0.000 1.302 115 I CB 1.032 38.989 38.000 -0.071 0.000 1.401 115 I HN 0.402 nan 8.210 nan 0.000 0.485 116 A N 5.842 128.570 122.820 -0.153 0.000 2.280 116 A HA 0.534 4.853 4.320 -0.002 0.000 0.320 116 A C -0.175 177.446 177.584 0.062 0.000 1.366 116 A CA -0.338 51.722 52.037 0.039 0.000 0.938 116 A CB 0.700 19.679 19.000 -0.035 0.000 1.157 116 A HN 0.688 nan 8.150 nan 0.000 0.536 117 T N 1.832 116.437 114.554 0.085 0.000 2.876 117 T HA 0.624 4.973 4.350 -0.002 0.000 0.289 117 T C 0.755 175.489 174.700 0.057 0.000 1.014 117 T CA 1.065 63.203 62.100 0.065 0.000 0.986 117 T CB 0.971 69.862 68.868 0.038 0.000 1.021 117 T HN 2.442 nan 8.240 nan 0.000 0.458 118 A N 3.548 126.396 122.820 0.046 0.000 5.150 118 A HA -0.203 4.116 4.320 -0.002 0.000 0.324 118 A C 1.970 179.562 177.584 0.014 0.000 1.862 118 A CA 1.911 53.967 52.037 0.031 0.000 0.710 118 A CB -2.186 16.847 19.000 0.055 0.000 1.367 118 A HN 2.033 nan 8.150 nan 0.000 0.380 119 A N -0.609 122.187 122.820 -0.039 0.000 2.168 119 A HA 0.384 4.703 4.320 -0.002 0.000 0.215 119 A C 2.474 180.027 177.584 -0.051 0.000 1.152 119 A CA 1.848 53.813 52.037 -0.120 0.000 0.716 119 A CB -1.244 17.477 19.000 -0.465 0.000 0.794 119 A HN 2.208 nan 8.150 nan 0.000 0.465 120 G N -0.287 108.522 108.800 0.014 0.000 2.403 120 G HA2 -0.041 3.918 3.960 -0.002 0.000 0.216 120 G HA3 -0.041 3.918 3.960 -0.002 0.000 0.216 120 G C 1.376 176.416 174.900 0.234 0.000 1.154 120 G CA 1.000 46.175 45.100 0.126 0.000 0.784 120 G HN 0.450 nan 8.290 nan 0.000 0.538 121 L N 0.362 121.679 121.223 0.156 0.000 2.156 121 L HA 0.082 4.421 4.340 -0.002 0.000 0.208 121 L C 2.726 179.660 176.870 0.108 0.000 1.095 121 L CA 2.017 56.952 54.840 0.157 0.000 0.770 121 L CB -0.425 41.721 42.059 0.146 0.000 0.914 121 L HN 0.385 nan 8.230 nan 0.000 0.439 122 Q N -0.669 119.173 119.800 0.069 0.000 2.046 122 Q HA -0.154 4.185 4.340 -0.002 0.000 0.200 122 Q C 1.193 177.222 176.000 0.049 0.000 0.975 122 Q CA 0.900 56.725 55.803 0.035 0.000 0.836 122 Q CB -0.179 28.563 28.738 0.006 0.000 0.896 122 Q HN 0.407 nan 8.270 nan 0.000 0.428 126 A N -0.313 122.505 122.820 -0.002 0.000 2.121 126 A HA 0.230 4.549 4.320 -0.002 0.000 0.218 126 A C 1.118 178.701 177.584 -0.001 0.000 1.154 126 A CA 1.173 53.205 52.037 -0.009 0.000 0.679 126 A CB -1.008 17.984 19.000 -0.013 0.000 0.795 126 A HN 0.742 nan 8.150 nan 0.000 0.458 127 C N 0.533 119.837 119.300 0.007 0.000 2.657 127 C HA 0.171 4.630 4.460 -0.002 0.000 0.404 127 C C 1.463 176.443 174.990 -0.017 0.000 1.291 127 C CA -0.478 58.545 59.018 0.009 0.000 2.218 127 C CB 0.238 27.993 27.740 0.026 0.000 2.687 127 C HN 0.599 nan 8.230 nan 0.000 0.634 128 D N 0.503 120.897 120.400 -0.009 0.000 2.117 128 D HA 0.014 4.653 4.640 -0.002 0.000 0.198 128 D C 0.235 176.499 176.300 -0.060 0.000 0.982 128 D CA 1.415 55.401 54.000 -0.024 0.000 0.828 128 D CB 0.144 40.943 40.800 -0.003 0.000 0.967 128 D HN 0.449 nan 8.370 nan 0.000 0.464 129 L N -0.299 120.883 121.223 -0.069 0.000 2.370 129 L HA 0.650 4.989 4.340 -0.002 0.000 0.266 129 L C -0.783 175.932 176.870 -0.259 0.000 1.002 129 L CA -0.963 53.767 54.840 -0.183 0.000 0.818 129 L CB 2.472 44.478 42.059 -0.088 0.000 1.325 129 L HN -0.218 nan 8.230 nan 0.000 0.418 130 A N 2.011 124.536 122.820 -0.491 0.000 2.381 130 A HA 0.768 5.086 4.320 -0.002 0.000 0.299 130 A C -1.902 175.319 177.584 -0.604 0.000 1.049 130 A CA -0.323 51.481 52.037 -0.388 0.000 0.715 130 A CB 0.898 19.753 19.000 -0.242 0.000 1.222 130 A HN 0.522 nan 8.150 nan 0.000 0.428 131 Y N 1.096 121.399 120.300 0.005 0.000 2.331 131 Y HA 0.652 5.201 4.550 -0.002 0.000 0.334 131 Y C 0.502 176.415 175.900 0.021 0.000 0.960 131 Y CA -0.357 57.753 58.100 0.017 0.000 1.130 131 Y CB 2.101 40.592 38.460 0.052 0.000 1.164 131 Y HN 0.924 nan 8.280 nan 0.000 0.458 132 A N 1.781 124.696 122.820 0.158 0.000 2.354 132 A HA 0.805 5.123 4.320 -0.002 0.000 0.321 132 A C -0.220 177.436 177.584 0.120 0.000 1.125 132 A CA -0.658 51.466 52.037 0.145 0.000 0.799 132 A CB 0.974 20.120 19.000 0.244 0.000 1.293 132 A HN 0.695 nan 8.150 nan 0.000 0.452 133 S N 0.963 116.722 115.700 0.099 0.000 2.672 133 S HA 0.536 5.004 4.470 -0.002 0.000 0.276 133 S C -1.743 172.906 174.600 0.082 0.000 1.207 133 S CA -0.894 57.350 58.200 0.074 0.000 1.002 133 S CB 0.933 64.171 63.200 0.063 0.000 0.998 133 S HN 0.496 nan 8.310 nan 0.000 0.542 134 P HA 0.016 nan 4.420 nan 0.000 0.225 134 P C 1.059 178.400 177.300 0.069 0.000 1.148 134 P CA 1.130 64.273 63.100 0.072 0.000 0.779 134 P CB -0.280 31.451 31.700 0.052 0.000 0.780 135 A N 0.066 122.916 122.820 0.050 0.000 2.167 135 A HA 0.308 4.627 4.320 -0.002 0.000 0.214 135 A C 1.436 179.021 177.584 0.001 0.000 1.151 135 A CA 0.339 52.394 52.037 0.029 0.000 0.735 135 A CB -0.891 18.124 19.000 0.025 0.000 0.802 135 A HN 0.258 nan 8.150 nan 0.000 0.467 136 A N 0.845 123.665 122.820 -0.000 0.000 2.491 136 A HA 0.465 4.784 4.320 -0.002 0.000 0.261 136 A C 0.394 177.839 177.584 -0.232 0.000 1.101 136 A CA -0.107 51.839 52.037 -0.153 0.000 0.772 136 A CB -0.071 18.851 19.000 -0.130 0.000 1.043 136 A HN 0.530 nan 8.150 nan 0.000 0.501 137 R N 1.394 121.648 120.500 -0.410 0.000 2.514 137 R HA 0.589 4.928 4.340 -0.002 0.000 0.301 137 R C -1.666 174.316 176.300 -0.531 0.000 0.962 137 R CA -0.257 55.687 56.100 -0.260 0.000 0.882 137 R CB 1.597 31.837 30.300 -0.099 0.000 1.143 137 R HN 0.641 nan 8.270 nan 0.000 0.452 138 F N 1.278 121.291 119.950 0.105 0.000 2.493 138 F HA 0.492 5.018 4.527 -0.002 0.000 0.329 138 F C 0.006 175.892 175.800 0.143 0.000 1.126 138 F CA -0.847 57.221 58.000 0.114 0.000 0.937 138 F CB 1.783 40.861 39.000 0.130 0.000 1.146 138 F HN 0.367 nan 8.300 nan 0.000 0.442 139 C N 4.888 124.320 119.300 0.220 0.000 2.994 139 C HA 0.751 5.210 4.460 -0.002 0.000 0.305 139 C C -1.227 173.822 174.990 0.098 0.000 1.251 139 C CA -0.841 58.273 59.018 0.159 0.000 1.478 139 C CB 1.433 29.218 27.740 0.074 0.000 1.922 139 C HN 0.848 nan 8.230 nan 0.000 0.472 140 L N 5.774 127.034 121.223 0.060 0.000 2.454 140 L HA 0.380 4.718 4.340 -0.002 0.000 0.258 140 L C -1.859 174.983 176.870 -0.047 0.000 1.025 140 L CA -0.862 53.968 54.840 -0.017 0.000 0.901 140 L CB 1.847 43.864 42.059 -0.070 0.000 1.210 140 L HN 0.592 nan 8.230 nan 0.000 0.457 141 P HA 0.141 nan 4.420 nan 0.000 0.254 141 P C 1.177 178.462 177.300 -0.025 0.000 1.620 141 P CA -0.053 63.031 63.100 -0.027 0.000 1.050 141 P CB 0.889 32.587 31.700 -0.005 0.000 1.539 142 G N 1.541 110.307 108.800 -0.057 0.000 2.442 142 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.219 142 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.219 142 G C 1.484 176.399 174.900 0.026 0.000 1.141 142 G CA 1.284 46.375 45.100 -0.015 0.000 0.763 142 G HN 0.271 nan 8.290 nan 0.000 0.554 143 V N -1.452 118.467 119.914 0.009 0.000 2.490 143 V HA -0.189 3.930 4.120 -0.002 0.000 0.250 143 V C 2.307 178.426 176.094 0.041 0.000 1.061 143 V CA 2.175 64.511 62.300 0.059 0.000 1.064 143 V CB -0.865 30.995 31.823 0.062 0.000 0.670 143 V HN 0.445 nan 8.190 nan 0.000 0.461 144 Q N 0.592 120.403 119.800 0.019 0.000 2.541 144 Q HA 0.030 4.368 4.340 -0.002 0.000 0.215 144 Q C 1.342 177.357 176.000 0.025 0.000 0.977 144 Q CA 0.927 56.739 55.803 0.015 0.000 0.934 144 Q CB -0.191 28.549 28.738 0.002 0.000 0.988 144 Q HN 0.721 nan 8.270 nan 0.000 0.521 145 N N -1.466 117.256 118.700 0.037 0.000 2.159 145 N HA 0.083 4.822 4.740 -0.002 0.000 0.217 145 N C 0.498 176.040 175.510 0.053 0.000 1.223 145 N CA 0.745 53.822 53.050 0.044 0.000 0.896 145 N CB 1.749 40.268 38.487 0.053 0.000 1.064 145 N HN 0.297 nan 8.380 nan 0.000 0.518 146 G N 0.414 109.248 108.800 0.057 0.000 2.176 146 G HA2 -0.228 3.730 3.960 -0.002 0.000 0.253 146 G HA3 -0.228 3.730 3.960 -0.002 0.000 0.253 146 G C 0.525 175.476 174.900 0.085 0.000 0.979 146 G CA 0.338 45.477 45.100 0.064 0.000 0.641 146 G HN 0.547 nan 8.290 nan 0.000 0.530 147 G N -1.151 107.710 108.800 0.101 0.000 2.945 147 G HA2 0.853 4.811 3.960 -0.002 0.000 0.156 147 G HA3 0.853 4.811 3.960 -0.002 0.000 0.156 147 G C -0.406 174.635 174.900 0.234 0.000 1.375 147 G CA -0.259 44.922 45.100 0.135 0.000 1.039 147 G HN 1.056 nan 8.290 nan 0.000 0.586 151 T N 1.384 115.901 114.554 -0.062 0.000 2.746 151 T HA -0.031 4.318 4.350 -0.002 0.000 0.267 151 T C -0.958 173.723 174.700 -0.032 0.000 1.039 151 T CA 1.549 63.610 62.100 -0.065 0.000 1.142 151 T CB -1.646 67.151 68.868 -0.118 0.000 0.866 151 T HN 0.265 nan 8.240 nan 0.000 0.444 152 P HA 0.241 nan 4.420 nan 0.000 0.221 152 P C 1.574 178.864 177.300 -0.016 0.000 1.150 152 P CA 1.068 64.158 63.100 -0.018 0.000 0.800 152 P CB -0.343 31.347 31.700 -0.018 0.000 0.787 153 A N -0.812 121.999 122.820 -0.014 0.000 2.216 153 A HA -0.068 4.250 4.320 -0.002 0.000 0.214 153 A C 2.015 179.607 177.584 0.013 0.000 1.160 153 A CA 1.085 53.122 52.037 0.001 0.000 0.725 153 A CB -1.350 17.671 19.000 0.034 0.000 0.784 153 A HN 0.027 nan 8.150 nan 0.000 0.472 154 V N -0.640 119.276 119.914 0.004 0.000 2.331 154 V HA -0.118 4.001 4.120 -0.002 0.000 0.242 154 V C 2.978 179.064 176.094 -0.014 0.000 1.034 154 V CA 1.726 64.025 62.300 -0.002 0.000 1.027 154 V CB -1.083 30.734 31.823 -0.010 0.000 0.667 154 V HN 0.536 nan 8.190 nan 0.000 0.457 155 A N -0.141 122.667 122.820 -0.019 0.000 1.969 155 A HA -0.107 4.212 4.320 -0.002 0.000 0.218 155 A C 2.320 179.888 177.584 -0.027 0.000 1.169 155 A CA 1.760 53.782 52.037 -0.025 0.000 0.635 155 A CB -0.560 18.427 19.000 -0.022 0.000 0.810 155 A HN 0.329 nan 8.150 nan 0.000 0.445 156 V N 1.000 120.901 119.914 -0.022 0.000 2.427 156 V HA -0.198 3.921 4.120 -0.002 0.000 0.248 156 V C 2.819 178.890 176.094 -0.039 0.000 1.051 156 V CA 2.154 64.435 62.300 -0.031 0.000 1.048 156 V CB -0.813 30.999 31.823 -0.019 0.000 0.666 156 V HN 0.783 nan 8.190 nan 0.000 0.456 157 S N 0.057 115.742 115.700 -0.024 0.000 2.515 157 S HA -0.075 4.394 4.470 -0.002 0.000 0.231 157 S C 1.774 176.356 174.600 -0.030 0.000 0.987 157 S CA 0.527 58.714 58.200 -0.022 0.000 0.936 157 S CB -0.220 62.979 63.200 -0.002 0.000 0.766 157 S HN 0.475 nan 8.310 nan 0.000 0.528 158 R N 0.235 120.714 120.500 -0.035 0.000 2.312 158 R HA 0.397 4.736 4.340 -0.002 0.000 0.205 158 R C 1.279 177.546 176.300 -0.054 0.000 0.904 158 R CA 0.242 56.321 56.100 -0.036 0.000 1.052 158 R CB -0.400 29.884 30.300 -0.027 0.000 1.014 158 R HN 0.450 nan 8.270 nan 0.000 0.503 159 V N 0.866 120.739 119.914 -0.069 0.000 3.455 159 V HA 0.247 4.365 4.120 -0.002 0.000 0.250 159 V C 0.990 177.008 176.094 -0.127 0.000 1.230 159 V CA 0.493 62.735 62.300 -0.097 0.000 1.105 159 V CB 0.285 32.047 31.823 -0.101 0.000 0.850 159 V HN 0.118 nan 8.190 nan 0.000 0.461 160 I N -2.809 117.688 120.570 -0.122 0.000 3.239 160 I HA 0.883 5.052 4.170 -0.002 0.000 0.314 160 I C 0.451 176.500 176.117 -0.114 0.000 1.126 160 I CA -0.958 60.248 61.300 -0.155 0.000 0.973 160 I CB 1.524 39.399 38.000 -0.207 0.000 1.252 160 I HN 0.037 nan 8.210 nan 0.000 0.463 161 G N 1.001 109.724 108.800 -0.129 0.000 2.594 161 G HA2 0.172 4.131 3.960 -0.002 0.000 0.243 161 G HA3 0.172 4.131 3.960 -0.002 0.000 0.243 161 G C 0.500 175.372 174.900 -0.046 0.000 1.229 161 G CA -0.378 44.672 45.100 -0.084 0.000 0.843 161 G HN 0.940 nan 8.290 nan 0.000 0.578 162 R N 0.210 120.696 120.500 -0.024 0.000 2.112 162 R HA -0.129 4.210 4.340 -0.002 0.000 0.242 162 R C 2.578 178.889 176.300 0.019 0.000 1.137 162 R CA 1.627 57.727 56.100 0.001 0.000 0.944 162 R CB -0.169 30.134 30.300 0.004 0.000 0.857 162 R HN 0.563 nan 8.270 nan 0.000 0.435 163 R N -0.415 120.097 120.500 0.020 0.000 2.152 163 R HA -0.079 4.260 4.340 -0.002 0.000 0.232 163 R C 2.137 178.484 176.300 0.078 0.000 1.117 163 R CA 1.148 57.276 56.100 0.046 0.000 0.981 163 R CB -0.201 30.125 30.300 0.044 0.000 0.870 163 R HN 0.328 nan 8.270 nan 0.000 0.451 164 A N 0.666 123.521 122.820 0.058 0.000 1.898 164 A HA -0.061 4.258 4.320 -0.002 0.000 0.214 164 A C 2.308 179.956 177.584 0.108 0.000 1.183 164 A CA 1.030 53.143 52.037 0.125 0.000 0.622 164 A CB -0.257 18.712 19.000 -0.051 0.000 0.824 164 A HN 0.112 nan 8.150 nan 0.000 0.444 165 V N -0.485 119.453 119.914 0.040 0.000 2.515 165 V HA -0.171 3.948 4.120 -0.002 0.000 0.250 165 V C 2.494 178.612 176.094 0.041 0.000 1.058 165 V CA 2.254 64.570 62.300 0.026 0.000 1.064 165 V CB -1.725 30.107 31.823 0.016 0.000 0.675 165 V HN 0.511 nan 8.190 nan 0.000 0.461 166 T N -0.671 113.922 114.554 0.064 0.000 2.737 166 T HA -0.121 4.228 4.350 -0.002 0.000 0.265 166 T C 1.030 175.782 174.700 0.085 0.000 1.038 166 T CA 1.082 63.235 62.100 0.089 0.000 1.144 166 T CB -0.032 68.887 68.868 0.085 0.000 0.866 166 T HN 0.650 nan 8.240 nan 0.000 0.434 170 L N 1.007 122.242 121.223 0.020 0.000 2.068 170 L HA -0.051 4.288 4.340 -0.002 0.000 0.204 170 L C 3.003 179.907 176.870 0.056 0.000 1.076 170 L CA 2.204 57.108 54.840 0.106 0.000 0.753 170 L CB -0.553 41.585 42.059 0.130 0.000 0.910 170 L HN 0.716 nan 8.230 nan 0.000 0.439 171 T N -3.224 111.353 114.554 0.039 0.000 2.809 171 T HA 0.025 4.374 4.350 -0.002 0.000 0.260 171 T C 1.552 176.242 174.700 -0.016 0.000 1.039 171 T CA 0.908 63.015 62.100 0.012 0.000 1.141 171 T CB -0.222 68.646 68.868 -0.001 0.000 0.869 171 T HN 0.461 nan 8.240 nan 0.000 0.437 172 G N 1.573 110.366 108.800 -0.012 0.000 2.132 172 G HA2 0.059 4.017 3.960 -0.002 0.000 0.234 172 G HA3 0.059 4.017 3.960 -0.002 0.000 0.234 172 G C 0.224 175.092 174.900 -0.054 0.000 0.989 172 G CA 0.090 45.172 45.100 -0.029 0.000 0.676 172 G HN 1.171 nan 8.290 nan 0.000 0.522 173 A N 0.167 122.918 122.820 -0.115 0.000 2.366 173 A HA 0.754 5.073 4.320 -0.002 0.000 0.249 173 A C 0.968 178.347 177.584 -0.342 0.000 1.084 173 A CA 0.921 52.764 52.037 -0.325 0.000 0.794 173 A CB 0.293 18.919 19.000 -0.623 0.000 1.034 173 A HN 1.693 nan 8.150 nan 0.000 0.491 174 T N -0.205 114.148 114.554 -0.335 0.000 2.771 174 T HA 0.586 4.935 4.350 -0.002 0.000 0.291 174 T C -0.718 173.790 174.700 -0.320 0.000 0.954 174 T CA -0.087 61.909 62.100 -0.173 0.000 1.045 174 T CB 0.103 68.911 68.868 -0.100 0.000 0.917 174 T HN 0.363 nan 8.240 nan 0.000 0.484 175 Y N 1.562 121.822 120.300 -0.066 0.000 2.446 175 Y HA 0.468 5.017 4.550 -0.002 0.000 0.338 175 Y C 0.584 176.585 175.900 0.168 0.000 1.055 175 Y CA -1.230 56.819 58.100 -0.085 0.000 1.101 175 Y CB 1.394 39.673 38.460 -0.302 0.000 1.221 175 Y HN 0.799 nan 8.280 nan 0.000 0.460 176 D N 0.358 120.954 120.400 0.327 0.000 2.423 176 D HA 0.359 4.998 4.640 -0.002 0.000 0.255 176 D C 0.927 177.499 176.300 0.453 0.000 1.174 176 D CA -0.365 53.832 54.000 0.329 0.000 1.008 176 D CB 0.849 41.763 40.800 0.190 0.000 1.101 176 D HN 0.568 nan 8.370 nan 0.000 0.516 177 A N 0.149 123.204 122.820 0.392 0.000 1.978 177 A HA -0.211 4.108 4.320 -0.002 0.000 0.220 177 A C 1.625 179.322 177.584 0.189 0.000 1.170 177 A CA 1.627 53.881 52.037 0.361 0.000 0.636 177 A CB -0.715 18.448 19.000 0.272 0.000 0.810 177 A HN 0.620 nan 8.150 nan 0.000 0.448 178 D N -1.638 118.872 120.400 0.183 0.000 2.117 178 D HA -0.162 4.476 4.640 -0.002 0.000 0.198 178 D C 1.629 178.013 176.300 0.140 0.000 0.982 178 D CA 1.250 55.329 54.000 0.131 0.000 0.828 178 D CB -0.336 40.542 40.800 0.130 0.000 0.967 178 D HN 0.781 nan 8.370 nan 0.000 0.464 179 W N 2.016 123.335 121.300 0.032 0.000 2.409 179 W HA -0.019 4.640 4.660 -0.002 0.000 0.299 179 W C 2.412 178.871 176.519 -0.099 0.000 1.203 179 W CA 1.865 59.213 57.345 0.006 0.000 1.298 179 W CB -0.190 29.332 29.460 0.104 0.000 1.127 179 W HN -0.063 nan 8.180 nan 0.000 0.528 180 A N 0.142 122.987 122.820 0.041 0.000 1.978 180 A HA -0.212 4.107 4.320 -0.002 0.000 0.220 180 A C 1.909 179.263 177.584 -0.383 0.000 1.170 180 A CA 1.826 53.660 52.037 -0.338 0.000 0.636 180 A CB -1.059 17.527 19.000 -0.690 0.000 0.810 180 A HN 0.414 nan 8.150 nan 0.000 0.448 181 L N -0.619 120.463 121.223 -0.236 0.000 2.109 181 L HA 0.046 4.384 4.340 -0.002 0.000 0.207 181 L C 2.628 179.357 176.870 -0.236 0.000 1.086 181 L CA 2.014 56.736 54.840 -0.196 0.000 0.760 181 L CB -0.658 41.342 42.059 -0.099 0.000 0.910 181 L HN 0.313 nan 8.230 nan 0.000 0.437 182 A N -0.679 121.972 122.820 -0.281 0.000 1.929 182 A HA 0.039 4.358 4.320 -0.002 0.000 0.216 182 A C 2.366 179.698 177.584 -0.419 0.000 1.176 182 A CA 1.347 53.201 52.037 -0.305 0.000 0.628 182 A CB -0.967 17.861 19.000 -0.288 0.000 0.816 182 A HN 0.503 nan 8.150 nan 0.000 0.444 183 A N -1.777 120.649 122.820 -0.656 0.000 2.066 183 A HA 0.372 4.691 4.320 -0.002 0.000 0.218 183 A C 1.840 179.157 177.584 -0.445 0.000 1.157 183 A CA 1.467 53.082 52.037 -0.703 0.000 0.670 183 A CB -0.807 17.463 19.000 -1.218 0.000 0.804 183 A HN 1.920 nan 8.150 nan 0.000 0.453 184 G N -1.943 106.628 108.800 -0.382 0.000 2.140 184 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.211 184 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.211 184 G C 0.533 175.262 174.900 -0.284 0.000 1.013 184 G CA 0.393 45.325 45.100 -0.280 0.000 0.705 184 G HN 0.634 nan 8.290 nan 0.000 0.508 185 L N 0.463 121.470 121.223 -0.361 0.000 2.179 185 L HA 0.494 4.832 4.340 -0.002 0.000 0.208 185 L C 1.543 178.204 176.870 -0.347 0.000 1.096 185 L CA 1.777 56.398 54.840 -0.364 0.000 0.779 185 L CB -0.072 41.688 42.059 -0.498 0.000 0.922 185 L HN 0.620 nan 8.230 nan 0.000 0.443 186 I N -5.819 114.542 120.570 -0.348 0.000 3.108 186 I HA 0.400 4.569 4.170 -0.002 0.000 0.312 186 I C 0.537 176.502 176.117 -0.253 0.000 1.095 186 I CA -0.820 60.305 61.300 -0.291 0.000 1.000 186 I CB 1.331 39.190 38.000 -0.235 0.000 1.229 186 I HN -0.224 nan 8.210 nan 0.000 0.454 187 N N 1.029 119.550 118.700 -0.298 0.000 2.349 187 N HA 0.198 4.937 4.740 -0.002 0.000 0.180 187 N C 0.037 175.523 175.510 -0.040 0.000 1.024 187 N CA 0.663 53.587 53.050 -0.211 0.000 0.869 187 N CB 0.391 38.670 38.487 -0.346 0.000 1.022 187 N HN 0.533 nan 8.380 nan 0.000 0.433 188 R N -0.082 120.449 120.500 0.051 0.000 2.707 188 R HA 0.508 4.846 4.340 -0.002 0.000 0.272 188 R C -1.234 175.126 176.300 0.101 0.000 1.011 188 R CA -0.540 55.629 56.100 0.115 0.000 0.893 188 R CB 2.257 32.667 30.300 0.184 0.000 1.233 188 R HN -0.069 nan 8.270 nan 0.000 0.464 189 I N 3.773 124.365 120.570 0.036 0.000 2.362 189 I HA 0.372 4.540 4.170 -0.002 0.000 0.289 189 I C -0.767 175.343 176.117 -0.012 0.000 0.994 189 I CA -0.609 60.712 61.300 0.035 0.000 1.158 189 I CB 1.240 39.262 38.000 0.036 0.000 1.315 189 I HN 0.241 nan 8.210 nan 0.000 0.451 190 L N 7.470 128.680 121.223 -0.021 0.000 2.341 190 L HA 0.620 4.959 4.340 -0.002 0.000 0.267 190 L C -2.470 174.387 176.870 -0.020 0.000 1.009 190 L CA -1.875 52.923 54.840 -0.070 0.000 0.819 190 L CB 1.482 43.444 42.059 -0.162 0.000 1.323 190 L HN 0.287 nan 8.230 nan 0.000 0.425 191 P HA 0.006 nan 4.420 nan 0.000 0.269 191 P C 0.394 177.700 177.300 0.009 0.000 1.209 191 P CA -0.203 62.898 63.100 0.001 0.000 0.776 191 P CB 0.659 32.357 31.700 -0.002 0.000 0.876 192 E N 2.515 122.728 120.200 0.021 0.000 2.187 192 E HA -0.272 4.077 4.350 -0.002 0.000 0.199 192 E C 1.492 178.107 176.600 0.025 0.000 1.004 192 E CA 1.969 58.387 56.400 0.030 0.000 0.813 192 E CB -0.209 29.512 29.700 0.036 0.000 0.736 192 E HN 0.494 nan 8.360 nan 0.000 0.468 193 A N -0.183 122.647 122.820 0.017 0.000 2.169 193 A HA 0.215 4.533 4.320 -0.002 0.000 0.212 193 A C 1.971 179.560 177.584 0.010 0.000 1.153 193 A CA 1.108 53.154 52.037 0.014 0.000 0.756 193 A CB 0.056 19.063 19.000 0.012 0.000 0.813 193 A HN 0.258 nan 8.150 nan 0.000 0.471 194 A N -1.339 121.484 122.820 0.005 0.000 2.343 194 A HA 0.422 4.740 4.320 -0.002 0.000 0.223 194 A C 1.656 179.243 177.584 0.006 0.000 1.214 194 A CA 0.387 52.426 52.037 0.003 0.000 0.900 194 A CB -0.261 18.734 19.000 -0.009 0.000 0.942 194 A HN 0.398 nan 8.150 nan 0.000 0.507 195 L N 0.300 121.526 121.223 0.005 0.000 1.994 195 L HA -0.080 4.259 4.340 -0.002 0.000 0.208 195 L C 2.618 179.496 176.870 0.014 0.000 1.071 195 L CA 2.448 57.296 54.840 0.013 0.000 0.745 195 L CB -0.657 41.420 42.059 0.030 0.000 0.892 195 L HN 0.335 nan 8.230 nan 0.000 0.431 196 A N -1.255 121.561 122.820 -0.006 0.000 1.902 196 A HA -0.235 4.083 4.320 -0.002 0.000 0.217 196 A C 2.354 179.923 177.584 -0.025 0.000 1.181 196 A CA 2.521 54.538 52.037 -0.035 0.000 0.623 196 A CB -1.416 17.560 19.000 -0.040 0.000 0.818 196 A HN 0.634 nan 8.150 nan 0.000 0.443 197 T N -3.092 111.458 114.554 -0.007 0.000 2.821 197 T HA -0.205 4.144 4.350 -0.002 0.000 0.267 197 T C 1.811 176.500 174.700 -0.019 0.000 1.046 197 T CA 1.796 63.889 62.100 -0.012 0.000 1.139 197 T CB -0.581 68.285 68.868 -0.003 0.000 0.871 197 T HN 0.663 nan 8.240 nan 0.000 0.454 198 H N 0.829 119.833 119.070 -0.109 0.000 2.357 198 H HA 0.091 4.646 4.556 -0.002 0.000 0.301 198 H C 2.075 177.270 175.328 -0.222 0.000 1.082 198 H CA 1.659 57.605 56.048 -0.170 0.000 1.342 198 H CB -0.420 29.215 29.762 -0.211 0.000 1.389 198 H HN 0.204 nan 8.280 nan 0.000 0.511 199 V N 0.622 120.468 119.914 -0.114 0.000 2.307 199 V HA -0.228 3.891 4.120 -0.002 0.000 0.245 199 V C 2.707 178.736 176.094 -0.108 0.000 1.045 199 V CA 1.603 63.825 62.300 -0.130 0.000 1.024 199 V CB -1.175 30.644 31.823 -0.006 0.000 0.651 199 V HN 0.683 nan 8.190 nan 0.000 0.449 200 A N 0.149 122.920 122.820 -0.081 0.000 1.933 200 A HA -0.311 4.008 4.320 -0.002 0.000 0.218 200 A C 2.032 179.567 177.584 -0.081 0.000 1.175 200 A CA 2.307 54.306 52.037 -0.063 0.000 0.628 200 A CB -0.649 18.322 19.000 -0.049 0.000 0.814 200 A HN 0.645 nan 8.150 nan 0.000 0.444 201 D N -1.022 119.304 120.400 -0.123 0.000 2.162 201 D HA -0.059 4.580 4.640 -0.002 0.000 0.203 201 D C 1.747 177.948 176.300 -0.166 0.000 0.967 201 D CA 0.827 54.745 54.000 -0.135 0.000 0.840 201 D CB -0.129 40.579 40.800 -0.154 0.000 0.972 201 D HN 0.292 nan 8.370 nan 0.000 0.482 202 L N -0.010 121.068 121.223 -0.243 0.000 2.056 202 L HA 0.068 4.406 4.340 -0.002 0.000 0.207 202 L C 2.243 179.057 176.870 -0.093 0.000 1.078 202 L CA 1.541 56.248 54.840 -0.220 0.000 0.749 202 L CB -0.351 41.516 42.059 -0.320 0.000 0.901 202 L HN 0.115 nan 8.230 nan 0.000 0.433 203 A N -0.977 121.805 122.820 -0.064 0.000 2.014 203 A HA -0.004 4.314 4.320 -0.002 0.000 0.218 203 A C 2.252 179.831 177.584 -0.008 0.000 1.163 203 A CA 1.226 53.256 52.037 -0.012 0.000 0.652 203 A CB -1.134 17.867 19.000 0.002 0.000 0.808 203 A HN 0.483 nan 8.150 nan 0.000 0.449 204 G N -0.586 108.195 108.800 -0.031 0.000 2.403 204 G HA2 0.118 4.077 3.960 -0.002 0.000 0.216 204 G HA3 0.118 4.077 3.960 -0.002 0.000 0.216 204 G C 1.677 176.568 174.900 -0.015 0.000 1.154 204 G CA 1.113 46.200 45.100 -0.021 0.000 0.784 204 G HN 0.681 nan 8.290 nan 0.000 0.538 205 A N 0.687 123.485 122.820 -0.036 0.000 1.898 205 A HA 0.136 4.455 4.320 -0.002 0.000 0.216 205 A C 2.280 179.855 177.584 -0.015 0.000 1.181 205 A CA 0.987 53.004 52.037 -0.034 0.000 0.620 205 A CB -0.353 18.612 19.000 -0.059 0.000 0.819 205 A HN 0.275 nan 8.150 nan 0.000 0.442 206 L N -0.722 120.496 121.223 -0.008 0.000 2.201 206 L HA -0.091 4.247 4.340 -0.002 0.000 0.212 206 L C 2.829 179.719 176.870 0.034 0.000 1.105 206 L CA 1.833 56.676 54.840 0.004 0.000 0.775 206 L CB -1.436 40.631 42.059 0.013 0.000 0.913 206 L HN 0.469 nan 8.230 nan 0.000 0.440 207 A N -0.704 122.161 122.820 0.075 0.000 1.970 207 A HA 0.061 4.379 4.320 -0.002 0.000 0.216 207 A C 2.365 180.085 177.584 0.227 0.000 1.170 207 A CA 1.173 53.330 52.037 0.199 0.000 0.645 207 A CB -0.281 18.802 19.000 0.139 0.000 0.816 207 A HN 0.344 nan 8.150 nan 0.000 0.447 208 A N -0.461 122.414 122.820 0.092 0.000 2.123 208 A HA 0.127 4.446 4.320 -0.002 0.000 0.214 208 A C 1.334 178.930 177.584 0.021 0.000 1.152 208 A CA -0.119 51.955 52.037 0.062 0.000 0.728 208 A CB -0.148 18.867 19.000 0.025 0.000 0.814 208 A HN 0.356 nan 8.150 nan 0.000 0.464 209 R N 0.464 120.960 120.500 -0.008 0.000 2.827 209 R HA 0.016 4.355 4.340 -0.002 0.000 0.269 209 R C -0.253 175.998 176.300 -0.082 0.000 1.048 209 R CA -0.363 55.707 56.100 -0.049 0.000 1.173 209 R CB -0.283 29.980 30.300 -0.061 0.000 1.070 209 R HN 0.343 nan 8.270 nan 0.000 0.498 210 N N 2.130 120.775 118.700 -0.093 0.000 2.416 210 N HA -0.069 4.670 4.740 -0.002 0.000 0.271 210 N C 0.788 176.214 175.510 -0.141 0.000 1.245 210 N CA 0.302 53.288 53.050 -0.106 0.000 0.940 210 N CB 0.636 39.062 38.487 -0.101 0.000 1.175 210 N HN 0.253 nan 8.380 nan 0.000 0.483 211 Q N 3.019 122.711 119.800 -0.180 0.000 2.084 211 Q HA -0.130 4.209 4.340 -0.002 0.000 0.202 211 Q C 1.634 177.546 176.000 -0.147 0.000 0.978 211 Q CA 1.750 57.422 55.803 -0.219 0.000 0.844 211 Q CB -0.643 27.871 28.738 -0.373 0.000 0.898 211 Q HN 0.769 nan 8.270 nan 0.000 0.426 212 A N 1.524 124.280 122.820 -0.107 0.000 1.883 212 A HA -0.136 4.183 4.320 -0.002 0.000 0.217 212 A C -0.342 177.208 177.584 -0.056 0.000 1.186 212 A CA 1.445 53.447 52.037 -0.058 0.000 0.624 212 A CB -1.537 17.448 19.000 -0.026 0.000 0.822 212 A HN 0.286 nan 8.150 nan 0.000 0.444 213 P HA -0.048 nan 4.420 nan 0.000 0.225 213 P C 1.526 178.626 177.300 -0.333 0.000 1.156 213 P CA 0.498 63.408 63.100 -0.316 0.000 0.787 213 P CB 0.033 31.466 31.700 -0.445 0.000 0.802 214 L N -0.291 120.813 121.223 -0.198 0.000 2.044 214 L HA -0.067 4.272 4.340 -0.002 0.000 0.205 214 L C 2.277 179.101 176.870 -0.077 0.000 1.075 214 L CA 1.858 56.615 54.840 -0.138 0.000 0.747 214 L CB -0.537 41.450 42.059 -0.119 0.000 0.903 214 L HN -0.242 nan 8.230 nan 0.000 0.435 215 R N -1.053 119.411 120.500 -0.060 0.000 2.092 215 R HA -0.118 4.221 4.340 -0.002 0.000 0.231 215 R C 2.398 178.700 176.300 0.004 0.000 1.119 215 R CA 1.215 57.300 56.100 -0.025 0.000 0.970 215 R CB -0.316 29.969 30.300 -0.026 0.000 0.864 215 R HN 0.189 nan 8.270 nan 0.000 0.440 216 R N 0.486 121.005 120.500 0.031 0.000 2.090 216 R HA -0.019 4.320 4.340 -0.002 0.000 0.228 216 R C 2.111 178.485 176.300 0.123 0.000 1.110 216 R CA 1.595 57.749 56.100 0.090 0.000 0.973 216 R CB -0.775 29.626 30.300 0.169 0.000 0.869 216 R HN 0.292 nan 8.270 nan 0.000 0.440 217 G N 0.121 108.992 108.800 0.119 0.000 2.408 217 G HA2 -0.197 3.761 3.960 -0.002 0.000 0.217 217 G HA3 -0.197 3.761 3.960 -0.002 0.000 0.217 217 G C 1.418 176.353 174.900 0.059 0.000 1.150 217 G CA 0.511 45.694 45.100 0.139 0.000 0.776 217 G HN 0.319 nan 8.290 nan 0.000 0.542 218 L N -0.098 121.132 121.223 0.012 0.000 2.109 218 L HA 0.062 4.401 4.340 -0.002 0.000 0.207 218 L C 2.774 179.625 176.870 -0.033 0.000 1.086 218 L CA 1.255 56.087 54.840 -0.014 0.000 0.760 218 L CB -0.156 41.895 42.059 -0.014 0.000 0.910 218 L HN 0.377 nan 8.230 nan 0.000 0.437 219 E N -0.793 119.395 120.200 -0.020 0.000 2.077 219 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 219 E C 1.781 178.341 176.600 -0.068 0.000 0.989 219 E CA 1.778 58.150 56.400 -0.046 0.000 0.800 219 E CB 0.161 29.848 29.700 -0.022 0.000 0.746 219 E HN 0.400 nan 8.360 nan 0.000 0.452 220 T N 1.260 115.802 114.554 -0.020 0.000 2.904 220 T HA -0.118 4.231 4.350 -0.002 0.000 0.267 220 T C 1.704 176.352 174.700 -0.087 0.000 1.059 220 T CA 0.750 62.851 62.100 0.003 0.000 1.137 220 T CB -0.144 68.773 68.868 0.083 0.000 0.879 220 T HN 0.100 nan 8.240 nan 0.000 0.467 221 L N 2.030 123.162 121.223 -0.152 0.000 2.056 221 L HA 0.009 4.348 4.340 -0.002 0.000 0.207 221 L C 1.909 178.497 176.870 -0.471 0.000 1.078 221 L CA 1.635 56.228 54.840 -0.411 0.000 0.749 221 L CB -0.736 41.223 42.059 -0.167 0.000 0.901 221 L HN 0.078 nan 8.230 nan 0.000 0.433 222 N N -0.277 118.272 118.700 -0.252 0.000 2.188 222 N HA -0.128 4.611 4.740 -0.002 0.000 0.184 222 N C 1.950 177.327 175.510 -0.222 0.000 1.018 222 N CA 1.186 54.118 53.050 -0.196 0.000 0.858 222 N CB -0.173 38.223 38.487 -0.151 0.000 0.989 222 N HN 0.406 nan 8.380 nan 0.000 0.426 223 R N -0.051 120.313 120.500 -0.227 0.000 2.062 223 R HA -0.064 4.275 4.340 -0.002 0.000 0.226 223 R C 2.061 178.308 176.300 -0.089 0.000 1.125 223 R CA 1.236 57.242 56.100 -0.156 0.000 0.966 223 R CB -0.438 29.797 30.300 -0.109 0.000 0.861 223 R HN 0.499 nan 8.270 nan 0.000 0.433 224 H N 0.062 119.092 119.070 -0.067 0.000 2.521 224 H HA 0.013 4.568 4.556 -0.002 0.000 0.286 224 H C 1.655 176.945 175.328 -0.064 0.000 1.034 224 H CA 0.952 56.957 56.048 -0.071 0.000 1.278 224 H CB -0.442 29.261 29.762 -0.098 0.000 1.386 224 H HN 0.126 nan 8.280 nan 0.000 0.567 225 L N 0.335 121.486 121.223 -0.120 0.000 2.275 225 L HA -0.044 4.294 4.340 -0.002 0.000 0.215 225 L C 1.268 178.140 176.870 0.003 0.000 1.119 225 L CA 1.263 56.082 54.840 -0.035 0.000 0.790 225 L CB -0.128 41.861 42.059 -0.117 0.000 0.919 225 L HN 0.451 nan 8.230 nan 0.000 0.443 226 E N -0.208 119.990 120.200 -0.003 0.000 2.437 226 E HA 0.234 4.583 4.350 -0.002 0.000 0.195 226 E C -0.230 176.382 176.600 0.019 0.000 1.029 226 E CA -0.048 56.358 56.400 0.010 0.000 0.948 226 E CB 0.464 30.171 29.700 0.012 0.000 1.082 226 E HN 0.391 nan 8.360 nan 0.000 0.456 227 L N 0.853 122.095 121.223 0.032 0.000 2.333 227 L HA 0.496 4.834 4.340 -0.002 0.000 0.263 227 L C -2.389 174.499 176.870 0.029 0.000 1.014 227 L CA -2.413 52.445 54.840 0.031 0.000 0.820 227 L CB 1.660 43.742 42.059 0.039 0.000 1.352 227 L HN -0.173 nan 8.230 nan 0.000 0.421 228 P HA 0.177 nan 4.420 nan 0.000 0.274 228 P C 0.851 178.165 177.300 0.024 0.000 1.237 228 P CA -0.498 62.616 63.100 0.024 0.000 0.793 228 P CB 0.828 32.543 31.700 0.024 0.000 0.977 229 L N 0.520 121.762 121.223 0.032 0.000 2.021 229 L HA -0.264 4.075 4.340 -0.002 0.000 0.215 229 L C 2.239 179.182 176.870 0.122 0.000 1.074 229 L CA 1.906 56.779 54.840 0.055 0.000 0.760 229 L CB -0.356 41.766 42.059 0.103 0.000 0.889 229 L HN 0.603 nan 8.230 nan 0.000 0.433 230 E N -0.444 119.819 120.200 0.105 0.000 2.077 230 E HA -0.275 4.073 4.350 -0.002 0.000 0.193 230 E C 2.019 178.672 176.600 0.089 0.000 0.989 230 E CA 1.344 57.807 56.400 0.106 0.000 0.800 230 E CB 0.056 29.788 29.700 0.054 0.000 0.746 230 E HN 0.565 nan 8.360 nan 0.000 0.452 231 Q N -0.890 118.941 119.800 0.051 0.000 2.451 231 Q HA 0.071 4.410 4.340 -0.002 0.000 0.206 231 Q C 1.668 177.679 176.000 0.019 0.000 0.947 231 Q CA 0.463 56.287 55.803 0.035 0.000 0.937 231 Q CB 0.501 29.254 28.738 0.025 0.000 1.025 231 Q HN 0.261 nan 8.270 nan 0.000 0.511 232 A N -0.310 122.502 122.820 -0.013 0.000 1.935 232 A HA -0.105 4.214 4.320 -0.002 0.000 0.214 232 A C 1.378 178.836 177.584 -0.210 0.000 1.178 232 A CA 0.712 52.680 52.037 -0.116 0.000 0.640 232 A CB -0.362 18.504 19.000 -0.224 0.000 0.825 232 A HN 0.296 nan 8.150 nan 0.000 0.447 233 Y N 0.027 120.269 120.300 -0.097 0.000 2.314 233 Y HA 0.022 4.570 4.550 -0.002 0.000 0.293 233 Y C 2.784 178.646 175.900 -0.062 0.000 1.129 233 Y CA 0.615 58.659 58.100 -0.094 0.000 1.201 233 Y CB -0.309 38.105 38.460 -0.078 0.000 0.999 233 Y HN 0.331 nan 8.280 nan 0.000 0.541 234 A N -0.671 122.209 122.820 0.101 0.000 1.969 234 A HA -0.108 4.210 4.320 -0.002 0.000 0.218 234 A C 2.203 179.802 177.584 0.025 0.000 1.169 234 A CA 1.202 53.270 52.037 0.052 0.000 0.635 234 A CB -0.718 18.305 19.000 0.038 0.000 0.810 234 A HN 0.503 nan 8.150 nan 0.000 0.445 235 L N -1.514 119.717 121.223 0.015 0.000 2.249 235 L HA 0.070 4.409 4.340 -0.002 0.000 0.207 235 L C 2.728 179.600 176.870 0.003 0.000 1.090 235 L CA 0.970 55.816 54.840 0.010 0.000 0.802 235 L CB -0.206 41.865 42.059 0.021 0.000 0.947 235 L HN 0.400 nan 8.230 nan 0.000 0.453 236 A N -0.866 121.944 122.820 -0.016 0.000 1.930 236 A HA -0.114 4.205 4.320 -0.002 0.000 0.215 236 A C 2.144 179.720 177.584 -0.013 0.000 1.176 236 A CA 1.683 53.705 52.037 -0.026 0.000 0.632 236 A CB -0.704 18.221 19.000 -0.125 0.000 0.819 236 A HN 0.365 nan 8.150 nan 0.000 0.445 237 T N 1.103 115.670 114.554 0.021 0.000 2.665 237 T HA -0.103 4.246 4.350 -0.002 0.000 0.268 237 T C -0.142 174.540 174.700 -0.029 0.000 1.035 237 T CA 2.082 64.192 62.100 0.016 0.000 1.151 237 T CB -1.206 67.685 68.868 0.038 0.000 0.862 237 T HN 0.423 nan 8.240 nan 0.000 0.438 238 P HA 0.120 nan 4.420 nan 0.000 0.225 238 P C 0.500 177.749 177.300 -0.085 0.000 1.156 238 P CA 0.320 63.392 63.100 -0.046 0.000 0.787 238 P CB -0.021 31.662 31.700 -0.029 0.000 0.802 242 E N 0.406 120.582 120.200 -0.040 0.000 2.160 242 E HA -0.229 4.120 4.350 -0.002 0.000 0.195 242 E C 1.947 178.621 176.600 0.123 0.000 0.991 242 E CA 1.753 58.155 56.400 0.002 0.000 0.810 242 E CB -0.085 29.585 29.700 -0.051 0.000 0.742 242 E HN 0.702 nan 8.360 nan 0.000 0.466 243 H N -0.443 118.705 119.070 0.130 0.000 2.333 243 H HA 0.000 4.555 4.556 -0.002 0.000 0.302 243 H C 0.877 176.238 175.328 0.054 0.000 1.075 243 H CA 0.616 56.714 56.048 0.083 0.000 1.348 243 H CB -0.595 29.223 29.762 0.094 0.000 1.393 243 H HN 0.029 nan 8.280 nan 0.000 0.509 247 P HA 0.539 nan 4.420 nan 0.000 0.271 247 P C -0.274 177.017 177.300 -0.016 0.000 1.380 247 P CA 0.217 63.316 63.100 -0.002 0.000 0.992 247 P CB 0.809 32.510 31.700 0.001 0.000 1.230 248 G N 0.000 108.784 108.800 -0.027 0.000 5.446 248 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 248 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 248 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 248 G HN 0.000 nan 8.290 nan 0.000 0.925