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 2g18_1_G DATA FIRST_RESID -2 DATA SEQUENCE PEFISLTSIP SLREQQHPLI RQLADCIEEV WHQHLDLSPY HLPAELGYVE DATA SEQUENCE GRLEGEKLTI ENRCYQTPQF RKMHLELAKV GNMLDILHCV MFPRPEYDLP DATA SEQUENCE MFGCDLVGGR GQISAAIADL SPVHLDRTLP ESYNSALTSL NTLNFSQPRE DATA SEQUENCE LPEWGNIFSD FCIFVRPSSP EEEAMFLGRV REFLQVHCQG AIAASPVSAE DATA SEQUENCE QKQQILAGQH NYCSKQQQND KTRRVLEKAF GVDWAENYMT TVLFDLPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 P HA 0.000 nan 4.420 nan 0.000 0.216 -2 P C 0.000 177.222 177.300 -0.130 0.000 1.155 -2 P CA 0.000 63.063 63.100 -0.062 0.000 0.800 -2 P CB 0.000 31.664 31.700 -0.061 0.000 0.726 -1 E N 1.112 121.253 120.200 -0.100 0.000 2.280 -1 E HA 0.435 4.786 4.350 0.003 0.000 0.261 -1 E C -0.299 176.199 176.600 -0.170 0.000 1.088 -1 E CA -0.798 55.530 56.400 -0.120 0.000 0.915 -1 E CB 1.056 30.765 29.700 0.015 0.000 1.141 -1 E HN 0.207 nan 8.360 nan 0.000 0.433 0 F N 0.873 120.839 119.950 0.026 0.000 2.572 0 F HA -0.052 4.482 4.527 0.012 0.000 0.370 0 F C 1.796 177.604 175.800 0.014 0.000 1.103 0 F CA -0.184 57.828 58.000 0.019 0.000 1.286 0 F CB 0.066 39.076 39.000 0.017 0.000 1.105 0 F HN 0.406 nan 8.300 nan 0.000 0.583 1 I N 2.217 122.894 120.570 0.179 0.000 2.623 1 I HA -0.276 3.896 4.170 0.003 0.000 0.261 1 I C 2.174 178.345 176.117 0.091 0.000 1.204 1 I CA 1.705 63.065 61.300 0.100 0.000 1.444 1 I CB -0.652 37.395 38.000 0.077 0.000 1.094 1 I HN 0.618 nan 8.210 nan 0.000 0.451 2 S N -1.562 114.206 115.700 0.114 0.000 2.524 2 S HA 0.212 4.684 4.470 0.003 0.000 0.216 2 S C 0.807 175.444 174.600 0.062 0.000 0.987 2 S CA -0.291 57.951 58.200 0.069 0.000 0.909 2 S CB -0.352 62.876 63.200 0.046 0.000 0.781 2 S HN 0.259 nan 8.310 nan 0.000 0.521 3 L N 1.357 122.633 121.223 0.089 0.000 2.431 3 L HA 0.491 4.833 4.340 0.003 0.000 0.260 3 L C -0.071 176.826 176.870 0.045 0.000 1.098 3 L CA -0.512 54.370 54.840 0.070 0.000 0.800 3 L CB 1.422 43.547 42.059 0.111 0.000 1.210 3 L HN 0.035 nan 8.230 nan 0.000 0.465 4 T N 0.129 114.695 114.554 0.021 0.000 2.807 4 T HA 0.273 4.625 4.350 0.003 0.000 0.279 4 T C -0.408 174.285 174.700 -0.012 0.000 0.993 4 T CA -0.383 61.720 62.100 0.005 0.000 0.970 4 T CB 1.567 70.433 68.868 -0.003 0.000 0.950 4 T HN 0.427 nan 8.240 nan 0.000 0.441 5 S N 2.801 118.497 115.700 -0.006 0.000 2.457 5 S HA 0.683 5.154 4.470 0.003 0.000 0.289 5 S C -0.039 174.548 174.600 -0.021 0.000 1.163 5 S CA -0.731 57.461 58.200 -0.013 0.000 1.078 5 S CB -0.158 63.043 63.200 0.002 0.000 0.987 5 S HN 0.635 nan 8.310 nan 0.000 0.482 6 I N 1.138 121.685 120.570 -0.037 0.000 2.934 6 I HA 0.689 4.861 4.170 0.003 0.000 0.306 6 I C -2.683 173.430 176.117 -0.006 0.000 1.110 6 I CA -2.954 58.330 61.300 -0.027 0.000 1.019 6 I CB 0.725 38.694 38.000 -0.051 0.000 1.227 6 I HN 0.285 nan 8.210 nan 0.000 0.434 7 P HA 0.024 nan 4.420 nan 0.000 0.261 7 P C -0.091 177.240 177.300 0.051 0.000 1.173 7 P CA 0.206 63.326 63.100 0.032 0.000 0.760 7 P CB 0.367 32.091 31.700 0.039 0.000 0.783 8 S N 2.309 118.044 115.700 0.060 0.000 2.561 8 S HA -0.077 4.395 4.470 0.003 0.000 0.294 8 S C 1.308 175.972 174.600 0.107 0.000 1.294 8 S CA -0.566 57.689 58.200 0.092 0.000 1.055 8 S CB -0.009 63.245 63.200 0.090 0.000 0.819 8 S HN 0.464 nan 8.310 nan 0.000 0.503 9 L N 5.604 126.916 121.223 0.148 0.000 2.189 9 L HA -0.114 4.228 4.340 0.003 0.000 0.214 9 L C 2.592 179.523 176.870 0.103 0.000 1.097 9 L CA 2.225 57.150 54.840 0.141 0.000 0.764 9 L CB -0.621 41.539 42.059 0.168 0.000 0.900 9 L HN 0.892 nan 8.230 nan 0.000 0.436 10 R N -1.134 119.424 120.500 0.096 0.000 2.193 10 R HA -0.121 4.221 4.340 0.003 0.000 0.229 10 R C 1.428 177.765 176.300 0.062 0.000 1.110 10 R CA 1.232 57.380 56.100 0.080 0.000 0.988 10 R CB -0.723 29.622 30.300 0.075 0.000 0.871 10 R HN 0.398 nan 8.270 nan 0.000 0.458 11 E N 1.546 121.780 120.200 0.058 0.000 2.204 11 E HA -0.165 4.187 4.350 0.003 0.000 0.194 11 E C 1.480 178.104 176.600 0.039 0.000 0.989 11 E CA 1.080 57.505 56.400 0.042 0.000 0.824 11 E CB -0.035 29.689 29.700 0.039 0.000 0.756 11 E HN 0.663 nan 8.360 nan 0.000 0.477 12 Q N 0.248 120.078 119.800 0.050 0.000 2.360 12 Q HA 0.094 4.436 4.340 0.003 0.000 0.202 12 Q C 0.517 176.545 176.000 0.047 0.000 0.915 12 Q CA 0.070 55.900 55.803 0.045 0.000 0.943 12 Q CB 0.470 29.239 28.738 0.052 0.000 1.064 12 Q HN 0.254 nan 8.270 nan 0.000 0.511 13 Q N -0.188 119.645 119.800 0.057 0.000 2.180 13 Q HA 0.193 4.535 4.340 0.003 0.000 0.241 13 Q C -0.684 175.366 176.000 0.083 0.000 0.970 13 Q CA -0.767 55.082 55.803 0.078 0.000 0.919 13 Q CB 0.956 29.749 28.738 0.091 0.000 1.222 13 Q HN 0.206 nan 8.270 nan 0.000 0.482 14 H N 1.171 120.254 119.070 0.021 0.000 3.140 14 H HA -0.080 4.477 4.556 0.003 0.000 0.316 14 H C -1.762 173.578 175.328 0.020 0.000 0.986 14 H CA -0.487 55.570 56.048 0.016 0.000 1.397 14 H CB 0.772 30.540 29.762 0.010 0.000 1.377 14 H HN 0.344 nan 8.280 nan 0.000 0.585 15 P HA -0.207 nan 4.420 nan 0.000 0.217 15 P C 1.491 178.854 177.300 0.105 0.000 1.148 15 P CA 0.901 63.966 63.100 -0.057 0.000 0.828 15 P CB 0.142 31.749 31.700 -0.155 0.000 0.783 16 L N -1.131 120.286 121.223 0.323 0.000 2.141 16 L HA -0.087 4.255 4.340 0.003 0.000 0.209 16 L C 2.129 179.104 176.870 0.175 0.000 1.094 16 L CA 1.607 56.597 54.840 0.250 0.000 0.763 16 L CB -0.949 41.257 42.059 0.244 0.000 0.908 16 L HN -0.129 nan 8.230 nan 0.000 0.437 17 I N -1.019 119.663 120.570 0.187 0.000 2.202 17 I HA -0.259 3.913 4.170 0.003 0.000 0.242 17 I C 2.708 178.880 176.117 0.092 0.000 1.091 17 I CA 0.994 62.365 61.300 0.118 0.000 1.368 17 I CB -0.378 37.690 38.000 0.114 0.000 1.058 17 I HN 0.245 nan 8.210 nan 0.000 0.410 18 R N 0.499 121.052 120.500 0.089 0.000 2.096 18 R HA -0.231 4.111 4.340 0.003 0.000 0.240 18 R C 2.314 178.640 176.300 0.043 0.000 1.139 18 R CA 1.859 57.994 56.100 0.059 0.000 0.952 18 R CB -0.294 30.032 30.300 0.045 0.000 0.854 18 R HN 0.486 nan 8.270 nan 0.000 0.436 19 Q N -0.108 119.722 119.800 0.051 0.000 2.079 19 Q HA -0.165 4.177 4.340 0.003 0.000 0.200 19 Q C 2.117 178.131 176.000 0.023 0.000 0.974 19 Q CA 1.079 56.903 55.803 0.035 0.000 0.840 19 Q CB -0.046 28.721 28.738 0.049 0.000 0.898 19 Q HN 0.158 nan 8.270 nan 0.000 0.430 20 L N 0.455 121.706 121.223 0.046 0.000 2.056 20 L HA -0.081 4.261 4.340 0.003 0.000 0.207 20 L C 2.102 178.958 176.870 -0.023 0.000 1.078 20 L CA 1.971 56.829 54.840 0.030 0.000 0.749 20 L CB -0.860 41.254 42.059 0.092 0.000 0.901 20 L HN 0.105 nan 8.230 nan 0.000 0.433 21 A N -0.668 122.150 122.820 -0.003 0.000 1.858 21 A HA -0.231 4.091 4.320 0.003 0.000 0.216 21 A C 2.004 179.551 177.584 -0.062 0.000 1.190 21 A CA 1.934 53.955 52.037 -0.028 0.000 0.617 21 A CB -0.916 18.099 19.000 0.024 0.000 0.827 21 A HN 0.496 nan 8.150 nan 0.000 0.443 22 D N -0.718 119.661 120.400 -0.034 0.000 2.123 22 D HA -0.158 4.484 4.640 0.003 0.000 0.196 22 D C 2.019 178.268 176.300 -0.085 0.000 0.992 22 D CA 1.464 55.438 54.000 -0.044 0.000 0.833 22 D CB -0.788 39.998 40.800 -0.023 0.000 0.954 22 D HN 0.515 nan 8.370 nan 0.000 0.455 23 C N 0.234 119.478 119.300 -0.093 0.000 2.466 23 C HA -0.007 4.455 4.460 0.003 0.000 0.278 23 C C 2.744 177.602 174.990 -0.220 0.000 1.288 23 C CA 0.054 59.001 59.018 -0.118 0.000 1.722 23 C CB -1.221 26.465 27.740 -0.089 0.000 2.017 23 C HN 0.235 nan 8.230 nan 0.000 0.488 24 I N 0.997 121.379 120.570 -0.312 0.000 2.163 24 I HA -0.203 3.969 4.170 0.003 0.000 0.243 24 I C 2.732 178.353 176.117 -0.827 0.000 1.085 24 I CA 2.125 63.044 61.300 -0.634 0.000 1.347 24 I CB -0.578 37.012 38.000 -0.684 0.000 1.044 24 I HN 0.461 nan 8.210 nan 0.000 0.408 25 E N 0.182 120.095 120.200 -0.478 0.000 2.106 25 E HA -0.278 4.074 4.350 0.003 0.000 0.192 25 E C 2.060 178.704 176.600 0.074 0.000 0.984 25 E CA 1.163 57.472 56.400 -0.151 0.000 0.806 25 E CB -0.068 29.659 29.700 0.045 0.000 0.750 25 E HN 0.483 nan 8.360 nan 0.000 0.458 26 E N 0.613 120.784 120.200 -0.049 0.000 2.051 26 E HA -0.180 4.172 4.350 0.003 0.000 0.192 26 E C 2.083 178.723 176.600 0.066 0.000 0.991 26 E CA 1.245 57.643 56.400 -0.003 0.000 0.799 26 E CB 0.159 29.832 29.700 -0.044 0.000 0.748 26 E HN 0.023 nan 8.360 nan 0.000 0.449 27 V N 0.322 120.219 119.914 -0.028 0.000 2.343 27 V HA -0.229 3.892 4.120 0.003 0.000 0.247 27 V C 2.070 178.268 176.094 0.172 0.000 1.051 27 V CA 1.655 63.968 62.300 0.022 0.000 1.036 27 V CB -0.714 30.996 31.823 -0.189 0.000 0.654 27 V HN 0.463 nan 8.190 nan 0.000 0.451 28 W N 0.237 121.495 121.300 -0.071 0.000 2.335 28 W HA -0.131 4.530 4.660 0.001 0.000 0.311 28 W C 2.709 179.149 176.519 -0.132 0.000 1.213 28 W CA 1.400 58.649 57.345 -0.161 0.000 1.274 28 W CB -1.431 27.858 29.460 -0.284 0.000 1.148 28 W HN 0.397 nan 8.180 nan 0.000 0.498 29 H N -0.552 118.597 119.070 0.132 0.000 2.387 29 H HA -0.121 4.435 4.556 0.000 0.000 0.299 29 H C 2.115 177.477 175.328 0.056 0.000 1.090 29 H CA 1.487 57.563 56.048 0.046 0.000 1.332 29 H CB -0.155 29.617 29.762 0.018 0.000 1.386 29 H HN 0.160 nan 8.280 nan 0.000 0.516 30 Q N -0.064 119.876 119.800 0.232 0.000 2.123 30 Q HA -0.072 4.270 4.340 0.003 0.000 0.199 30 Q C 1.798 177.806 176.000 0.014 0.000 0.966 30 Q CA 1.073 56.945 55.803 0.116 0.000 0.845 30 Q CB 0.096 28.905 28.738 0.119 0.000 0.907 30 Q HN 0.740 nan 8.270 nan 0.000 0.439 31 H N -1.503 117.585 119.070 0.030 0.000 2.604 31 H HA 0.266 4.824 4.556 0.003 0.000 0.273 31 H C 0.477 175.800 175.328 -0.008 0.000 0.971 31 H CA 0.030 56.083 56.048 0.009 0.000 1.249 31 H CB 1.164 30.933 29.762 0.012 0.000 1.449 31 H HN 0.046 nan 8.280 nan 0.000 0.512 32 L N 0.577 121.862 121.223 0.103 0.000 2.303 32 L HA 0.255 4.597 4.340 0.003 0.000 0.266 32 L C -0.367 176.484 176.870 -0.032 0.000 1.011 32 L CA -1.005 53.845 54.840 0.017 0.000 0.818 32 L CB 1.854 43.893 42.059 -0.034 0.000 1.326 32 L HN -0.111 nan 8.230 nan 0.000 0.435 33 D N 1.785 122.162 120.400 -0.039 0.000 2.456 33 D HA 0.360 5.002 4.640 0.003 0.000 0.219 33 D C -0.769 175.497 176.300 -0.055 0.000 1.126 33 D CA -0.128 53.848 54.000 -0.039 0.000 0.890 33 D CB 0.346 41.133 40.800 -0.021 0.000 1.025 33 D HN 0.238 nan 8.370 nan 0.000 0.511 34 L N 2.373 123.537 121.223 -0.097 0.000 2.326 34 L HA 0.430 4.772 4.340 0.003 0.000 0.278 34 L C 0.402 177.286 176.870 0.022 0.000 1.092 34 L CA -0.463 54.311 54.840 -0.109 0.000 0.810 34 L CB 1.378 43.233 42.059 -0.341 0.000 1.153 34 L HN 0.239 nan 8.230 nan 0.000 0.439 35 S N 2.697 118.453 115.700 0.093 0.000 2.600 35 S HA 0.582 5.054 4.470 0.003 0.000 0.300 35 S C -2.561 172.152 174.600 0.187 0.000 1.087 35 S CA -1.217 57.062 58.200 0.131 0.000 0.965 35 S CB 2.188 65.444 63.200 0.094 0.000 1.089 35 S HN 0.410 nan 8.310 nan 0.000 0.496 36 P HA 0.133 nan 4.420 nan 0.000 0.271 36 P C -1.467 175.797 177.300 -0.061 0.000 1.218 36 P CA -0.145 62.933 63.100 -0.037 0.000 0.780 36 P CB 0.212 31.853 31.700 -0.099 0.000 0.901 37 Y N 2.230 122.359 120.300 -0.285 0.000 2.328 37 Y HA 0.332 4.883 4.550 0.002 0.000 0.336 37 Y C -0.176 175.554 175.900 -0.283 0.000 0.960 37 Y CA -0.610 57.379 58.100 -0.185 0.000 1.134 37 Y CB 0.884 39.272 38.460 -0.121 0.000 1.166 37 Y HN 0.375 nan 8.280 nan 0.000 0.464 38 H N 7.350 126.109 119.070 -0.518 0.000 2.489 38 H HA 0.381 4.938 4.556 0.001 0.000 0.322 38 H C -0.874 174.262 175.328 -0.321 0.000 1.091 38 H CA -0.226 55.642 56.048 -0.300 0.000 1.291 38 H CB 1.370 31.020 29.762 -0.186 0.000 1.436 38 H HN 0.682 nan 8.280 nan 0.000 0.480 39 L N 2.166 123.407 121.223 0.031 0.000 2.279 39 L HA 0.585 4.926 4.340 0.003 0.000 0.262 39 L C -2.465 174.431 176.870 0.043 0.000 1.019 39 L CA -2.851 51.999 54.840 0.017 0.000 0.823 39 L CB -0.943 41.139 42.059 0.037 0.000 1.358 39 L HN 0.289 nan 8.230 nan 0.000 0.432 40 P HA 0.030 nan 4.420 nan 0.000 0.261 40 P C 0.630 177.960 177.300 0.050 0.000 1.158 40 P CA 0.785 63.890 63.100 0.008 0.000 0.758 40 P CB 0.435 32.129 31.700 -0.011 0.000 0.763 41 A N 4.221 127.068 122.820 0.046 0.000 1.884 41 A HA -0.292 4.029 4.320 0.003 0.000 0.219 41 A C 1.942 179.583 177.584 0.096 0.000 1.197 41 A CA 2.017 54.097 52.037 0.071 0.000 0.637 41 A CB -1.076 17.948 19.000 0.040 0.000 0.827 41 A HN 0.694 nan 8.150 nan 0.000 0.450 42 E N -0.565 119.681 120.200 0.078 0.000 2.169 42 E HA -0.226 4.126 4.350 0.003 0.000 0.202 42 E C 1.709 178.385 176.600 0.128 0.000 1.016 42 E CA 1.479 57.937 56.400 0.096 0.000 0.817 42 E CB -0.329 29.413 29.700 0.071 0.000 0.736 42 E HN 0.667 nan 8.360 nan 0.000 0.462 43 L N -0.372 120.919 121.223 0.113 0.000 2.558 43 L HA 0.083 4.425 4.340 0.003 0.000 0.225 43 L C 2.287 179.267 176.870 0.182 0.000 1.128 43 L CA 0.185 55.115 54.840 0.149 0.000 0.868 43 L CB 0.036 42.138 42.059 0.072 0.000 1.006 43 L HN 0.163 nan 8.230 nan 0.000 0.454 44 G N -0.701 108.205 108.800 0.177 0.000 2.421 44 G HA2 -0.241 3.721 3.960 0.003 0.000 0.217 44 G HA3 -0.241 3.721 3.960 0.003 0.000 0.217 44 G C -0.005 175.079 174.900 0.306 0.000 1.143 44 G CA 0.435 45.660 45.100 0.209 0.000 0.784 44 G HN 0.281 nan 8.290 nan 0.000 0.541 45 Y N -0.093 120.287 120.300 0.134 0.000 2.330 45 Y HA 0.526 5.078 4.550 0.005 0.000 0.324 45 Y C -1.300 174.678 175.900 0.129 0.000 1.093 45 Y CA -1.140 57.039 58.100 0.131 0.000 1.103 45 Y CB 1.829 40.353 38.460 0.106 0.000 1.183 45 Y HN -0.083 nan 8.280 nan 0.000 0.433 46 V N 5.953 125.714 119.914 -0.255 0.000 2.487 46 V HA 0.488 4.610 4.120 0.003 0.000 0.298 46 V C -0.797 175.169 176.094 -0.214 0.000 1.028 46 V CA -0.834 61.395 62.300 -0.117 0.000 0.860 46 V CB 1.835 33.684 31.823 0.043 0.000 0.991 46 V HN 0.722 nan 8.190 nan 0.000 0.427 47 E N 2.308 122.456 120.200 -0.087 0.000 2.238 47 E HA 0.795 5.147 4.350 0.003 0.000 0.267 47 E C 0.025 176.692 176.600 0.111 0.000 0.887 47 E CA -0.494 55.887 56.400 -0.032 0.000 0.769 47 E CB 2.723 32.416 29.700 -0.012 0.000 1.187 47 E HN 0.884 nan 8.360 nan 0.000 0.416 48 G N 1.476 110.307 108.800 0.051 0.000 2.634 48 G HA2 0.521 4.483 3.960 0.003 0.000 0.309 48 G HA3 0.521 4.483 3.960 0.003 0.000 0.309 48 G C -1.273 173.532 174.900 -0.157 0.000 1.299 48 G CA -0.656 44.420 45.100 -0.040 0.000 0.798 48 G HN 0.203 nan 8.290 nan 0.000 0.490 49 R N -0.959 119.381 120.500 -0.266 0.000 2.698 49 R HA 0.682 5.024 4.340 0.003 0.000 0.275 49 R C -2.059 174.089 176.300 -0.253 0.000 1.001 49 R CA -0.772 55.209 56.100 -0.197 0.000 0.896 49 R CB 2.140 32.361 30.300 -0.133 0.000 1.218 49 R HN 0.512 nan 8.270 nan 0.000 0.462 50 L N 2.454 123.566 121.223 -0.184 0.000 2.596 50 L HA 0.264 4.606 4.340 0.003 0.000 0.265 50 L C -0.431 176.370 176.870 -0.114 0.000 0.962 50 L CA 0.138 54.873 54.840 -0.174 0.000 0.891 50 L CB 1.089 43.033 42.059 -0.192 0.000 1.248 50 L HN 0.685 nan 8.230 nan 0.000 0.410 51 E N 3.758 123.900 120.200 -0.098 0.000 2.360 51 E HA -0.271 4.080 4.350 0.003 0.000 0.238 51 E C 1.046 177.611 176.600 -0.059 0.000 1.186 51 E CA 1.028 57.387 56.400 -0.069 0.000 0.719 51 E CB -1.653 28.012 29.700 -0.059 0.000 1.236 51 E HN 1.305 nan 8.360 nan 0.000 0.386 52 G N -0.515 108.247 108.800 -0.064 0.000 2.304 52 G HA2 -0.349 3.612 3.960 0.003 0.000 0.252 52 G HA3 -0.349 3.612 3.960 0.003 0.000 0.252 52 G C 0.182 175.052 174.900 -0.049 0.000 1.014 52 G CA 0.694 45.764 45.100 -0.050 0.000 0.619 52 G HN 0.328 nan 8.290 nan 0.000 0.525 53 E N 0.944 121.110 120.200 -0.056 0.000 2.343 53 E HA 0.333 4.685 4.350 0.003 0.000 0.269 53 E C 0.396 176.959 176.600 -0.061 0.000 1.047 53 E CA -0.506 55.864 56.400 -0.050 0.000 0.874 53 E CB 1.249 30.921 29.700 -0.047 0.000 1.033 53 E HN 0.444 nan 8.360 nan 0.000 0.409 54 K N 2.467 122.841 120.400 -0.043 0.000 2.368 54 K HA 0.148 4.470 4.320 0.003 0.000 0.282 54 K C -0.466 176.100 176.600 -0.058 0.000 1.035 54 K CA -0.205 56.056 56.287 -0.044 0.000 0.973 54 K CB 0.365 32.855 32.500 -0.016 0.000 0.957 54 K HN 0.378 nan 8.250 nan 0.000 0.474 55 L N 4.056 125.227 121.223 -0.085 0.000 2.296 55 L HA 0.440 4.782 4.340 0.003 0.000 0.286 55 L C -1.243 175.585 176.870 -0.070 0.000 1.023 55 L CA -0.089 54.696 54.840 -0.092 0.000 0.812 55 L CB 1.758 43.716 42.059 -0.169 0.000 1.223 55 L HN 0.677 nan 8.230 nan 0.000 0.421 56 T N 5.908 120.425 114.554 -0.062 0.000 2.861 56 T HA 0.602 4.954 4.350 0.003 0.000 0.287 56 T C -0.499 174.156 174.700 -0.074 0.000 1.003 56 T CA -0.318 61.714 62.100 -0.114 0.000 0.977 56 T CB 1.474 70.290 68.868 -0.085 0.000 0.996 56 T HN 0.411 nan 8.240 nan 0.000 0.448 57 I N 2.124 122.626 120.570 -0.114 0.000 2.466 57 I HA 0.453 4.624 4.170 0.003 0.000 0.289 57 I C -0.173 175.956 176.117 0.021 0.000 1.026 57 I CA -0.763 60.544 61.300 0.012 0.000 1.078 57 I CB 2.271 40.327 38.000 0.093 0.000 1.249 57 I HN 0.597 nan 8.210 nan 0.000 0.429 58 E N 6.368 126.655 120.200 0.145 0.000 2.165 58 E HA 0.377 4.729 4.350 0.003 0.000 0.266 58 E C -1.307 175.453 176.600 0.266 0.000 0.889 58 E CA -0.678 55.873 56.400 0.251 0.000 0.756 58 E CB 1.292 31.164 29.700 0.286 0.000 1.131 58 E HN 0.510 nan 8.360 nan 0.000 0.411 59 N N 3.646 122.520 118.700 0.290 0.000 2.321 59 N HA 0.398 5.140 4.740 0.003 0.000 0.299 59 N C -1.135 174.527 175.510 0.253 0.000 1.048 59 N CA -0.498 52.748 53.050 0.327 0.000 0.836 59 N CB 1.883 40.565 38.487 0.325 0.000 1.269 59 N HN 0.445 nan 8.380 nan 0.000 0.486 60 R N 1.257 121.927 120.500 0.283 0.000 2.538 60 R HA 0.568 4.910 4.340 0.003 0.000 0.292 60 R C -1.514 174.860 176.300 0.123 0.000 1.008 60 R CA -0.436 55.750 56.100 0.143 0.000 0.896 60 R CB 1.056 31.472 30.300 0.194 0.000 1.187 60 R HN 0.563 nan 8.270 nan 0.000 0.440 61 C N 3.491 122.691 119.300 -0.166 0.000 2.626 61 C HA 0.662 5.124 4.460 0.003 0.000 0.310 61 C C -1.200 173.541 174.990 -0.415 0.000 1.191 61 C CA -0.808 58.115 59.018 -0.158 0.000 1.517 61 C CB 0.939 28.648 27.740 -0.051 0.000 2.102 61 C HN 0.798 nan 8.230 nan 0.000 0.479 62 Y N 0.726 121.018 120.300 -0.014 0.000 2.669 62 Y HA 0.708 5.258 4.550 0.000 0.000 0.335 62 Y C -0.078 175.794 175.900 -0.046 0.000 1.116 62 Y CA -0.849 57.227 58.100 -0.042 0.000 1.081 62 Y CB 1.319 39.686 38.460 -0.154 0.000 1.297 62 Y HN 0.708 nan 8.280 nan 0.000 0.484 63 Q N -0.310 119.601 119.800 0.185 0.000 2.462 63 Q HA 0.784 5.126 4.340 0.003 0.000 0.285 63 Q C -1.489 174.560 176.000 0.082 0.000 1.035 63 Q CA -1.072 54.811 55.803 0.134 0.000 0.799 63 Q CB 2.918 31.787 28.738 0.219 0.000 1.452 63 Q HN 0.738 nan 8.270 nan 0.000 0.404 64 T N -3.460 111.142 114.554 0.081 0.000 2.812 64 T HA 0.510 4.861 4.350 0.003 0.000 0.294 64 T C -2.318 172.382 174.700 0.001 0.000 1.159 64 T CA -1.716 60.404 62.100 0.034 0.000 1.008 64 T CB 1.389 70.280 68.868 0.039 0.000 1.289 64 T HN 0.349 nan 8.240 nan 0.000 0.514 65 P HA -0.060 nan 4.420 nan 0.000 0.217 65 P C 1.100 178.274 177.300 -0.210 0.000 1.148 65 P CA 1.249 64.307 63.100 -0.070 0.000 0.828 65 P CB 0.045 31.700 31.700 -0.076 0.000 0.783 66 Q N -2.382 117.150 119.800 -0.447 0.000 2.376 66 Q HA 0.157 4.499 4.340 0.003 0.000 0.206 66 Q C 0.096 175.646 176.000 -0.751 0.000 0.921 66 Q CA 0.539 55.796 55.803 -0.909 0.000 0.911 66 Q CB -0.057 27.925 28.738 -1.260 0.000 1.032 66 Q HN 0.257 nan 8.270 nan 0.000 0.510 67 F N -0.262 119.612 119.950 -0.127 0.000 2.449 67 F HA 0.399 4.927 4.527 0.002 0.000 0.342 67 F C 1.178 176.981 175.800 0.005 0.000 1.127 67 F CA -0.933 57.033 58.000 -0.057 0.000 0.975 67 F CB 1.226 40.146 39.000 -0.134 0.000 1.146 67 F HN -0.189 nan 8.300 nan 0.000 0.444 68 R N 1.785 122.421 120.500 0.228 0.000 2.120 68 R HA -0.036 4.306 4.340 0.003 0.000 0.234 68 R C 0.002 176.373 176.300 0.118 0.000 1.123 68 R CA 1.350 57.554 56.100 0.174 0.000 0.975 68 R CB 0.220 30.609 30.300 0.148 0.000 0.866 68 R HN 0.630 nan 8.270 nan 0.000 0.446 69 K N -0.219 120.242 120.400 0.101 0.000 2.579 69 K HA 0.194 4.516 4.320 0.003 0.000 0.257 69 K C -1.803 174.818 176.600 0.034 0.000 0.950 69 K CA -0.317 55.885 56.287 -0.141 0.000 0.862 69 K CB 1.324 33.567 32.500 -0.428 0.000 1.317 69 K HN -0.087 nan 8.250 nan 0.000 0.436 70 M N 4.291 123.824 119.600 -0.112 0.000 2.085 70 M HA 0.259 4.741 4.480 0.003 0.000 0.309 70 M C -1.120 175.228 176.300 0.080 0.000 0.947 70 M CA -0.586 54.583 55.300 -0.218 0.000 0.918 70 M CB 1.656 33.752 32.600 -0.840 0.000 1.504 70 M HN 0.490 nan 8.290 nan 0.000 0.420 71 H N 3.657 122.829 119.070 0.169 0.000 2.589 71 H HA 0.581 5.138 4.556 0.002 0.000 0.335 71 H C -1.978 173.576 175.328 0.378 0.000 1.019 71 H CA -0.988 55.200 56.048 0.234 0.000 1.213 71 H CB 1.608 31.479 29.762 0.183 0.000 1.472 71 H HN 0.592 nan 8.280 nan 0.000 0.508 72 L N 5.421 126.864 121.223 0.368 0.000 2.319 72 L HA 0.317 4.659 4.340 0.003 0.000 0.281 72 L C -0.686 176.219 176.870 0.058 0.000 1.005 72 L CA -0.261 54.676 54.840 0.162 0.000 0.828 72 L CB 1.509 43.727 42.059 0.265 0.000 1.227 72 L HN 0.729 nan 8.230 nan 0.000 0.415 73 E N 5.333 125.488 120.200 -0.075 0.000 2.171 73 E HA 0.549 4.901 4.350 0.003 0.000 0.271 73 E C -1.716 174.958 176.600 0.124 0.000 0.916 73 E CA -0.639 55.801 56.400 0.067 0.000 0.774 73 E CB 1.217 30.947 29.700 0.050 0.000 1.128 73 E HN 0.671 nan 8.360 nan 0.000 0.403 74 L N 3.017 124.330 121.223 0.149 0.000 2.362 74 L HA 0.803 5.144 4.340 0.003 0.000 0.275 74 L C -0.565 176.377 176.870 0.121 0.000 0.998 74 L CA -0.796 54.121 54.840 0.129 0.000 0.820 74 L CB 1.886 44.022 42.059 0.128 0.000 1.270 74 L HN 0.592 nan 8.230 nan 0.000 0.415 75 A N 3.340 126.219 122.820 0.097 0.000 2.498 75 A HA 0.831 5.153 4.320 0.003 0.000 0.298 75 A C -1.298 176.317 177.584 0.051 0.000 1.075 75 A CA -0.650 51.429 52.037 0.071 0.000 0.714 75 A CB 2.351 21.392 19.000 0.068 0.000 1.299 75 A HN 0.639 nan 8.150 nan 0.000 0.407 76 K N 1.182 121.600 120.400 0.030 0.000 2.535 76 K HA 0.592 4.914 4.320 0.003 0.000 0.251 76 K C -2.085 174.512 176.600 -0.005 0.000 0.942 76 K CA -0.424 55.876 56.287 0.022 0.000 0.798 76 K CB 2.251 34.772 32.500 0.035 0.000 1.267 76 K HN 0.472 nan 8.250 nan 0.000 0.434 77 V N 4.130 124.038 119.914 -0.010 0.000 2.325 77 V HA 0.354 4.475 4.120 0.003 0.000 0.280 77 V C 0.975 177.057 176.094 -0.020 0.000 1.016 77 V CA 0.125 62.406 62.300 -0.032 0.000 0.818 77 V CB 0.469 32.263 31.823 -0.047 0.000 1.019 77 V HN 1.148 nan 8.190 nan 0.000 0.434 78 G N 5.313 114.102 108.800 -0.019 0.000 2.684 78 G HA2 -0.353 3.609 3.960 0.003 0.000 0.342 78 G HA3 -0.353 3.609 3.960 0.003 0.000 0.342 78 G C 0.702 175.604 174.900 0.002 0.000 1.316 78 G CA 1.065 46.160 45.100 -0.009 0.000 0.994 78 G HN 0.643 nan 8.290 nan 0.000 0.541 79 N N 0.378 119.079 118.700 0.002 0.000 2.230 79 N HA 0.237 4.979 4.740 0.003 0.000 0.202 79 N C 2.095 177.610 175.510 0.008 0.000 1.119 79 N CA 0.244 53.300 53.050 0.010 0.000 0.851 79 N CB 0.298 38.790 38.487 0.009 0.000 0.990 79 N HN 0.470 nan 8.380 nan 0.000 0.497 80 M N -0.332 119.267 119.600 -0.001 0.000 2.334 80 M HA 0.106 4.588 4.480 0.003 0.000 0.266 80 M C -0.154 176.145 176.300 -0.001 0.000 1.082 80 M CA 0.702 56.000 55.300 -0.004 0.000 1.141 80 M CB 0.416 33.007 32.600 -0.015 0.000 1.380 80 M HN -0.027 nan 8.290 nan 0.000 0.440 81 L N 0.389 121.613 121.223 0.002 0.000 2.543 81 L HA 0.413 4.755 4.340 0.003 0.000 0.265 81 L C -1.977 174.903 176.870 0.017 0.000 0.945 81 L CA -0.315 54.528 54.840 0.005 0.000 0.869 81 L CB 1.957 44.013 42.059 -0.004 0.000 1.294 81 L HN -0.162 nan 8.230 nan 0.000 0.405 82 D N 4.772 125.186 120.400 0.023 0.000 2.498 82 D HA 0.678 5.320 4.640 0.003 0.000 0.247 82 D C -0.959 175.362 176.300 0.034 0.000 1.070 82 D CA 0.190 54.212 54.000 0.038 0.000 0.842 82 D CB 2.556 43.389 40.800 0.055 0.000 1.361 82 D HN 0.390 nan 8.370 nan 0.000 0.484 83 I N 1.952 122.554 120.570 0.053 0.000 2.569 83 I HA 0.351 4.523 4.170 0.003 0.000 0.290 83 I C -1.073 175.097 176.117 0.088 0.000 1.088 83 I CA -0.800 60.540 61.300 0.067 0.000 1.047 83 I CB 2.641 40.687 38.000 0.077 0.000 1.237 83 I HN 0.076 nan 8.210 nan 0.000 0.421 84 L N 6.315 127.594 121.223 0.093 0.000 2.341 84 L HA 0.613 4.955 4.340 0.003 0.000 0.278 84 L C -1.332 175.629 176.870 0.151 0.000 1.005 84 L CA -0.347 54.558 54.840 0.109 0.000 0.818 84 L CB 1.478 43.588 42.059 0.085 0.000 1.259 84 L HN 0.687 nan 8.230 nan 0.000 0.418 85 H N 4.097 123.184 119.070 0.029 0.000 2.759 85 H HA 0.571 5.129 4.556 0.003 0.000 0.354 85 H C -1.748 173.563 175.328 -0.030 0.000 1.074 85 H CA -0.546 55.512 56.048 0.016 0.000 1.226 85 H CB 1.813 31.582 29.762 0.011 0.000 1.648 85 H HN 0.810 nan 8.280 nan 0.000 0.529 86 C N 6.052 124.998 119.300 -0.590 0.000 2.608 86 C HA 0.780 5.241 4.460 0.003 0.000 0.325 86 C C -1.638 173.153 174.990 -0.332 0.000 1.147 86 C CA -0.225 58.626 59.018 -0.278 0.000 1.359 86 C CB 0.080 27.852 27.740 0.054 0.000 1.912 86 C HN 0.699 nan 8.230 nan 0.000 0.466 87 V N 6.814 126.660 119.914 -0.113 0.000 2.888 87 V HA 0.574 4.696 4.120 0.003 0.000 0.309 87 V C -0.488 175.596 176.094 -0.017 0.000 1.114 87 V CA -0.415 61.815 62.300 -0.116 0.000 0.940 87 V CB 2.080 33.756 31.823 -0.246 0.000 1.021 87 V HN 0.912 nan 8.190 nan 0.000 0.426 88 M N 4.520 124.081 119.600 -0.065 0.000 2.167 88 M HA 0.587 5.069 4.480 0.003 0.000 0.333 88 M C -1.560 174.676 176.300 -0.106 0.000 1.030 88 M CA -0.081 55.162 55.300 -0.094 0.000 0.963 88 M CB 1.540 34.017 32.600 -0.205 0.000 1.589 88 M HN 0.465 nan 8.290 nan 0.000 0.431 89 F N 4.112 124.168 119.950 0.177 0.000 2.332 89 F HA 0.474 5.002 4.527 0.002 0.000 0.368 89 F C -2.140 173.844 175.800 0.307 0.000 1.110 89 F CA -2.286 55.833 58.000 0.199 0.000 1.087 89 F CB 0.520 39.590 39.000 0.118 0.000 1.235 89 F HN 0.285 nan 8.300 nan 0.000 0.470 90 P HA 0.147 nan 4.420 nan 0.000 0.272 90 P C -0.380 177.023 177.300 0.172 0.000 1.230 90 P CA -0.494 62.731 63.100 0.208 0.000 0.788 90 P CB 0.628 32.380 31.700 0.087 0.000 0.949 91 R N 3.340 123.910 120.500 0.116 0.000 2.537 91 R HA 0.091 4.433 4.340 0.003 0.000 0.280 91 R C -1.314 175.077 176.300 0.152 0.000 1.058 91 R CA -1.118 55.081 56.100 0.164 0.000 1.057 91 R CB -0.203 30.221 30.300 0.207 0.000 0.973 91 R HN 0.439 nan 8.270 nan 0.000 0.438 92 P HA -0.096 nan 4.420 nan 0.000 0.231 92 P C -0.034 177.256 177.300 -0.017 0.000 1.158 92 P CA 0.948 64.081 63.100 0.056 0.000 0.763 92 P CB 0.329 32.061 31.700 0.052 0.000 0.805 93 E N -1.212 118.929 120.200 -0.100 0.000 2.338 93 E HA -0.085 4.266 4.350 0.003 0.000 0.197 93 E C -0.026 176.276 176.600 -0.496 0.000 1.007 93 E CA 0.788 56.993 56.400 -0.325 0.000 0.849 93 E CB -0.620 28.778 29.700 -0.503 0.000 0.774 93 E HN 0.449 nan 8.360 nan 0.000 0.506 94 Y N -0.155 120.116 120.300 -0.048 0.000 2.352 94 Y HA 0.244 4.797 4.550 0.004 0.000 0.339 94 Y C 0.161 176.036 175.900 -0.041 0.000 0.992 94 Y CA -1.386 56.675 58.100 -0.064 0.000 1.100 94 Y CB 1.169 39.545 38.460 -0.141 0.000 1.192 94 Y HN -0.249 nan 8.280 nan 0.000 0.458 95 D N 4.181 124.654 120.400 0.123 0.000 2.608 95 D HA 0.224 4.865 4.640 0.003 0.000 0.224 95 D C -1.128 175.187 176.300 0.026 0.000 1.123 95 D CA 0.422 54.470 54.000 0.080 0.000 1.030 95 D CB -0.544 40.326 40.800 0.117 0.000 1.093 95 D HN 0.436 nan 8.370 nan 0.000 0.497 96 L N 2.998 124.227 121.223 0.010 0.000 2.362 96 L HA 0.547 4.889 4.340 0.003 0.000 0.271 96 L C -1.958 174.872 176.870 -0.066 0.000 1.002 96 L CA -2.019 52.819 54.840 -0.004 0.000 0.818 96 L CB 2.359 44.466 42.059 0.080 0.000 1.298 96 L HN 0.079 nan 8.230 nan 0.000 0.420 97 P HA 0.152 nan 4.420 nan 0.000 0.277 97 P C -1.266 175.961 177.300 -0.123 0.000 1.276 97 P CA -0.425 62.528 63.100 -0.245 0.000 0.788 97 P CB 0.648 32.097 31.700 -0.418 0.000 1.114 98 M N 0.669 120.108 119.600 -0.268 0.000 2.088 98 M HA 0.282 4.764 4.480 0.003 0.000 0.346 98 M C -0.243 175.891 176.300 -0.277 0.000 1.111 98 M CA -0.590 54.516 55.300 -0.324 0.000 1.017 98 M CB -0.177 31.936 32.600 -0.812 0.000 1.568 98 M HN 0.276 nan 8.290 nan 0.000 0.445 99 F N 2.367 122.128 119.950 -0.315 0.000 2.427 99 F HA 0.634 5.164 4.527 0.004 0.000 0.352 99 F C 0.271 175.999 175.800 -0.120 0.000 1.100 99 F CA 0.106 57.955 58.000 -0.251 0.000 1.191 99 F CB 0.891 39.772 39.000 -0.199 0.000 1.128 99 F HN 0.617 nan 8.300 nan 0.000 0.533 100 G N 4.125 112.404 108.800 -0.868 0.000 2.682 100 G HA2 0.577 4.539 3.960 0.003 0.000 0.300 100 G HA3 0.577 4.539 3.960 0.003 0.000 0.300 100 G C -1.920 172.514 174.900 -0.777 0.000 1.391 100 G CA -0.628 44.108 45.100 -0.605 0.000 0.990 100 G HN 1.129 nan 8.290 nan 0.000 0.501 101 C N 0.199 119.202 119.300 -0.496 0.000 2.994 101 C HA 0.912 5.373 4.460 0.003 0.000 0.305 101 C C -1.275 173.685 174.990 -0.051 0.000 1.251 101 C CA -1.144 57.755 59.018 -0.197 0.000 1.478 101 C CB 1.954 29.646 27.740 -0.081 0.000 1.922 101 C HN 0.661 nan 8.230 nan 0.000 0.472 102 D N 1.024 121.456 120.400 0.052 0.000 2.819 102 D HA 0.693 5.335 4.640 0.003 0.000 0.232 102 D C -1.569 174.772 176.300 0.067 0.000 1.160 102 D CA -0.131 53.922 54.000 0.087 0.000 0.858 102 D CB 2.408 43.284 40.800 0.125 0.000 1.610 102 D HN 0.511 nan 8.370 nan 0.000 0.481 103 L N 1.697 122.953 121.223 0.054 0.000 2.438 103 L HA 0.422 4.764 4.340 0.003 0.000 0.270 103 L C -1.126 175.742 176.870 -0.004 0.000 0.972 103 L CA -0.722 54.108 54.840 -0.017 0.000 0.831 103 L CB 2.042 44.097 42.059 -0.008 0.000 1.273 103 L HN 0.154 nan 8.230 nan 0.000 0.405 104 V N 3.281 123.172 119.914 -0.038 0.000 2.531 104 V HA 0.984 5.106 4.120 0.003 0.000 0.301 104 V C 0.248 176.299 176.094 -0.071 0.000 1.034 104 V CA -0.240 62.047 62.300 -0.021 0.000 0.865 104 V CB 1.338 33.170 31.823 0.015 0.000 0.995 104 V HN 0.854 nan 8.190 nan 0.000 0.424 105 G N 2.013 110.777 108.800 -0.060 0.000 2.827 105 G HA2 0.880 4.842 3.960 0.003 0.000 0.296 105 G HA3 0.880 4.842 3.960 0.003 0.000 0.296 105 G C -0.600 174.282 174.900 -0.029 0.000 1.362 105 G CA -0.444 44.605 45.100 -0.085 0.000 0.809 105 G HN 1.222 nan 8.290 nan 0.000 0.522 106 G N -0.670 108.122 108.800 -0.013 0.000 2.657 106 G HA2 0.596 4.557 3.960 0.003 0.000 0.303 106 G HA3 0.596 4.557 3.960 0.003 0.000 0.303 106 G C -0.047 174.872 174.900 0.031 0.000 1.457 106 G CA 0.042 45.148 45.100 0.011 0.000 0.982 106 G HN 1.733 nan 8.290 nan 0.000 0.583 107 R N 1.002 121.528 120.500 0.043 0.000 3.158 107 R HA -0.162 4.180 4.340 0.003 0.000 0.244 107 R C 1.120 177.461 176.300 0.068 0.000 0.900 107 R CA 1.292 57.419 56.100 0.044 0.000 0.618 107 R CB -2.008 28.306 30.300 0.023 0.000 1.061 107 R HN 2.653 nan 8.270 nan 0.000 0.471 108 G N -1.256 107.622 108.800 0.129 0.000 2.184 108 G HA2 -0.345 3.616 3.960 0.003 0.000 0.264 108 G HA3 -0.345 3.616 3.960 0.003 0.000 0.264 108 G C 0.035 175.086 174.900 0.251 0.000 0.975 108 G CA 0.837 46.044 45.100 0.178 0.000 0.642 108 G HN 0.604 nan 8.290 nan 0.000 0.536 109 Q N -0.624 119.255 119.800 0.131 0.000 2.345 109 Q HA 0.691 5.033 4.340 0.003 0.000 0.268 109 Q C -0.405 175.509 176.000 -0.145 0.000 1.054 109 Q CA -0.706 55.108 55.803 0.019 0.000 0.835 109 Q CB 2.234 30.972 28.738 -0.001 0.000 1.339 109 Q HN 0.360 nan 8.270 nan 0.000 0.447 110 I N 1.415 121.852 120.570 -0.222 0.000 2.328 110 I HA 0.055 4.227 4.170 0.003 0.000 0.287 110 I C 1.166 177.176 176.117 -0.178 0.000 1.012 110 I CA 0.080 61.216 61.300 -0.273 0.000 1.195 110 I CB 1.380 39.151 38.000 -0.381 0.000 1.350 110 I HN 0.677 nan 8.210 nan 0.000 0.464 111 S N 4.404 120.021 115.700 -0.137 0.000 2.458 111 S HA 0.343 4.815 4.470 0.003 0.000 0.223 111 S C 0.707 175.233 174.600 -0.124 0.000 1.019 111 S CA 0.076 58.211 58.200 -0.108 0.000 0.937 111 S CB 0.333 63.495 63.200 -0.064 0.000 0.788 111 S HN 0.624 nan 8.310 nan 0.000 0.511 112 A N 0.368 123.117 122.820 -0.118 0.000 2.459 112 A HA 0.836 5.157 4.320 0.003 0.000 0.296 112 A C -0.865 176.636 177.584 -0.139 0.000 1.039 112 A CA -0.282 51.713 52.037 -0.071 0.000 0.698 112 A CB 1.454 20.513 19.000 0.098 0.000 1.261 112 A HN 0.940 nan 8.150 nan 0.000 0.405 113 A N 2.177 124.865 122.820 -0.219 0.000 2.381 113 A HA 0.779 5.101 4.320 0.003 0.000 0.299 113 A C -0.979 176.524 177.584 -0.135 0.000 1.049 113 A CA -0.276 51.486 52.037 -0.458 0.000 0.715 113 A CB 0.726 18.963 19.000 -1.273 0.000 1.222 113 A HN 1.592 nan 8.150 nan 0.000 0.428 114 I N 1.664 122.266 120.570 0.053 0.000 2.647 114 I HA 0.833 5.005 4.170 0.003 0.000 0.295 114 I C -0.482 175.747 176.117 0.186 0.000 1.078 114 I CA -0.595 60.760 61.300 0.093 0.000 1.048 114 I CB 2.030 39.866 38.000 -0.273 0.000 1.239 114 I HN 0.919 nan 8.210 nan 0.000 0.421 115 A N 4.837 127.740 122.820 0.139 0.000 2.520 115 A HA 0.756 5.078 4.320 0.003 0.000 0.298 115 A C -1.813 175.850 177.584 0.132 0.000 1.051 115 A CA -0.394 51.678 52.037 0.058 0.000 0.690 115 A CB 1.773 20.784 19.000 0.018 0.000 1.281 115 A HN 0.691 nan 8.150 nan 0.000 0.402 116 D N 0.184 120.573 120.400 -0.018 0.000 2.623 116 D HA 0.537 5.178 4.640 0.003 0.000 0.241 116 D C -1.644 174.536 176.300 -0.200 0.000 1.241 116 D CA -0.285 53.694 54.000 -0.034 0.000 0.788 116 D CB 1.421 42.269 40.800 0.080 0.000 1.413 116 D HN 0.372 nan 8.370 nan 0.000 0.429 117 L N 2.132 123.201 121.223 -0.258 0.000 2.356 117 L HA 0.445 4.787 4.340 0.003 0.000 0.264 117 L C -0.368 176.410 176.870 -0.154 0.000 1.029 117 L CA -0.485 54.203 54.840 -0.253 0.000 0.897 117 L CB 1.296 43.166 42.059 -0.315 0.000 1.256 117 L HN 0.204 nan 8.230 nan 0.000 0.444 118 S N 4.264 119.884 115.700 -0.134 0.000 2.545 118 S HA 0.357 4.829 4.470 0.003 0.000 0.275 118 S C -2.243 172.255 174.600 -0.169 0.000 1.299 118 S CA -1.030 57.124 58.200 -0.076 0.000 1.048 118 S CB 0.828 64.026 63.200 -0.004 0.000 0.938 118 S HN 0.326 nan 8.310 nan 0.000 0.496 119 P HA 0.096 nan 4.420 nan 0.000 0.271 119 P C 0.703 177.918 177.300 -0.143 0.000 1.218 119 P CA -0.353 62.651 63.100 -0.159 0.000 0.780 119 P CB 0.688 32.336 31.700 -0.087 0.000 0.901 120 V N -0.946 118.853 119.914 -0.192 0.000 3.660 120 V HA 0.175 4.297 4.120 0.003 0.000 0.276 120 V C 0.781 176.894 176.094 0.030 0.000 1.317 120 V CA 0.105 62.358 62.300 -0.077 0.000 1.097 120 V CB -1.817 29.971 31.823 -0.058 0.000 0.863 120 V HN 0.422 nan 8.190 nan 0.000 0.438 121 H N 0.614 119.674 119.070 -0.017 0.000 2.732 121 H HA 0.390 4.948 4.556 0.003 0.000 0.351 121 H C 0.876 176.205 175.328 0.001 0.000 1.090 121 H CA -0.189 55.856 56.048 -0.005 0.000 1.431 121 H CB 1.627 31.385 29.762 -0.006 0.000 1.447 121 H HN 0.169 nan 8.280 nan 0.000 0.582 122 L N 1.487 122.789 121.223 0.132 0.000 2.240 122 L HA -0.098 4.244 4.340 0.003 0.000 0.211 122 L C 1.800 178.706 176.870 0.060 0.000 1.106 122 L CA 0.852 55.737 54.840 0.074 0.000 0.793 122 L CB -0.378 41.712 42.059 0.052 0.000 0.927 122 L HN 0.711 nan 8.230 nan 0.000 0.446 123 D N 0.041 120.479 120.400 0.064 0.000 2.403 123 D HA -0.200 4.442 4.640 0.003 0.000 0.227 123 D C 0.895 177.234 176.300 0.065 0.000 0.995 123 D CA 0.240 54.270 54.000 0.051 0.000 0.928 123 D CB -0.169 40.650 40.800 0.032 0.000 0.887 123 D HN 0.208 nan 8.370 nan 0.000 0.529 124 R N -1.406 119.142 120.500 0.080 0.000 3.936 124 R HA -0.134 4.208 4.340 0.003 0.000 0.366 124 R C -0.365 175.964 176.300 0.049 0.000 1.158 124 R CA 1.168 57.295 56.100 0.045 0.000 0.969 124 R CB -2.995 27.316 30.300 0.019 0.000 1.504 124 R HN 0.582 nan 8.270 nan 0.000 0.538 125 T N -1.518 113.101 114.554 0.109 0.000 2.934 125 T HA 0.709 5.061 4.350 0.003 0.000 0.283 125 T C 0.720 175.441 174.700 0.035 0.000 1.005 125 T CA -0.991 61.182 62.100 0.122 0.000 1.041 125 T CB 2.062 71.050 68.868 0.199 0.000 1.042 125 T HN 0.107 nan 8.240 nan 0.000 0.505 126 L N 1.556 122.803 121.223 0.040 0.000 2.360 126 L HA 0.481 4.823 4.340 0.003 0.000 0.271 126 L C -2.165 174.711 176.870 0.009 0.000 1.057 126 L CA -2.688 52.103 54.840 -0.080 0.000 0.803 126 L CB 1.301 43.372 42.059 0.020 0.000 1.207 126 L HN 0.452 nan 8.230 nan 0.000 0.445 127 P HA 0.012 nan 4.420 nan 0.000 0.268 127 P C 0.163 177.579 177.300 0.194 0.000 1.208 127 P CA -0.179 63.001 63.100 0.134 0.000 0.777 127 P CB 0.592 32.383 31.700 0.151 0.000 0.875 128 E N 1.088 121.387 120.200 0.165 0.000 2.070 128 E HA -0.191 4.161 4.350 0.003 0.000 0.197 128 E C 1.950 178.622 176.600 0.120 0.000 1.004 128 E CA 2.181 58.659 56.400 0.130 0.000 0.805 128 E CB -1.123 28.636 29.700 0.097 0.000 0.744 128 E HN 0.584 nan 8.360 nan 0.000 0.451 129 S N -0.084 115.692 115.700 0.127 0.000 2.383 129 S HA -0.220 4.252 4.470 0.003 0.000 0.229 129 S C 2.144 176.752 174.600 0.014 0.000 1.030 129 S CA 1.252 59.485 58.200 0.056 0.000 1.002 129 S CB -0.782 62.435 63.200 0.027 0.000 0.829 129 S HN 0.231 nan 8.310 nan 0.000 0.467 130 Y N 2.916 123.202 120.300 -0.022 0.000 2.145 130 Y HA -0.042 4.510 4.550 0.003 0.000 0.286 130 Y C 2.789 178.593 175.900 -0.159 0.000 1.145 130 Y CA 1.205 59.256 58.100 -0.081 0.000 1.148 130 Y CB -0.815 37.602 38.460 -0.071 0.000 0.981 130 Y HN 0.240 nan 8.280 nan 0.000 0.507 131 N N -0.141 118.609 118.700 0.084 0.000 2.036 131 N HA -0.185 4.557 4.740 0.003 0.000 0.195 131 N C 1.931 177.425 175.510 -0.026 0.000 1.037 131 N CA 1.871 54.937 53.050 0.026 0.000 0.855 131 N CB -0.708 37.868 38.487 0.149 0.000 1.033 131 N HN 0.277 nan 8.380 nan 0.000 0.423 132 S N 1.179 116.882 115.700 0.004 0.000 2.353 132 S HA -0.102 4.370 4.470 0.003 0.000 0.222 132 S C 2.191 176.762 174.600 -0.049 0.000 1.035 132 S CA 1.315 59.511 58.200 -0.006 0.000 1.025 132 S CB -0.491 62.711 63.200 0.003 0.000 0.902 132 S HN 0.532 nan 8.310 nan 0.000 0.440 133 A N 1.337 124.107 122.820 -0.084 0.000 1.902 133 A HA 0.028 4.350 4.320 0.003 0.000 0.217 133 A C 2.178 179.693 177.584 -0.116 0.000 1.181 133 A CA 1.186 53.164 52.037 -0.098 0.000 0.623 133 A CB -0.671 18.247 19.000 -0.135 0.000 0.818 133 A HN 0.450 nan 8.150 nan 0.000 0.443 134 L N -0.408 120.676 121.223 -0.232 0.000 2.095 134 L HA -0.098 4.243 4.340 0.003 0.000 0.204 134 L C 2.962 179.703 176.870 -0.214 0.000 1.080 134 L CA 1.584 56.219 54.840 -0.341 0.000 0.759 134 L CB -0.967 40.544 42.059 -0.914 0.000 0.914 134 L HN 0.604 nan 8.230 nan 0.000 0.439 135 T N -3.619 110.846 114.554 -0.149 0.000 2.849 135 T HA -0.144 4.208 4.350 0.003 0.000 0.270 135 T C 1.665 176.405 174.700 0.067 0.000 1.066 135 T CA 1.540 63.694 62.100 0.088 0.000 1.130 135 T CB -0.413 68.548 68.868 0.155 0.000 0.864 135 T HN 0.216 nan 8.240 nan 0.000 0.481 136 S N 1.152 116.863 115.700 0.019 0.000 2.603 136 S HA 0.349 4.821 4.470 0.003 0.000 0.220 136 S C 0.601 175.215 174.600 0.024 0.000 0.967 136 S CA -0.265 57.949 58.200 0.022 0.000 0.920 136 S CB -0.475 62.729 63.200 0.007 0.000 0.773 136 S HN 0.503 nan 8.310 nan 0.000 0.529 137 L N 2.588 123.833 121.223 0.036 0.000 2.426 137 L HA 0.216 4.557 4.340 0.003 0.000 0.271 137 L C -0.017 176.882 176.870 0.049 0.000 1.169 137 L CA -0.696 54.170 54.840 0.043 0.000 0.836 137 L CB 0.049 42.151 42.059 0.072 0.000 1.112 137 L HN 0.084 nan 8.230 nan 0.000 0.465 138 N N 1.258 119.973 118.700 0.025 0.000 2.412 138 N HA 0.007 4.749 4.740 0.003 0.000 0.258 138 N C -0.230 175.295 175.510 0.025 0.000 1.236 138 N CA 0.143 53.202 53.050 0.015 0.000 0.882 138 N CB 0.166 38.648 38.487 -0.009 0.000 1.066 138 N HN 0.507 nan 8.380 nan 0.000 0.465 139 T N 2.822 117.395 114.554 0.031 0.000 2.829 139 T HA 0.121 4.473 4.350 0.003 0.000 0.293 139 T C 0.775 175.473 174.700 -0.002 0.000 0.970 139 T CA -0.142 61.984 62.100 0.042 0.000 1.168 139 T CB -0.017 68.876 68.868 0.042 0.000 0.911 139 T HN 0.173 nan 8.240 nan 0.000 0.535 140 L N 4.063 125.288 121.223 0.003 0.000 2.334 140 L HA 0.401 4.743 4.340 0.003 0.000 0.277 140 L C 0.246 177.030 176.870 -0.142 0.000 1.075 140 L CA -0.835 53.927 54.840 -0.129 0.000 0.804 140 L CB 0.758 42.713 42.059 -0.174 0.000 1.174 140 L HN 0.664 nan 8.230 nan 0.000 0.438 141 N N 2.958 121.486 118.700 -0.286 0.000 2.706 141 N HA 0.405 5.147 4.740 0.003 0.000 0.240 141 N C -1.286 174.068 175.510 -0.260 0.000 1.039 141 N CA -0.306 52.645 53.050 -0.166 0.000 0.888 141 N CB 0.655 39.081 38.487 -0.102 0.000 1.128 141 N HN 0.279 nan 8.380 nan 0.000 0.512 142 F N 0.613 120.568 119.950 0.008 0.000 2.404 142 F HA 0.205 4.734 4.527 0.003 0.000 0.345 142 F C 1.907 177.695 175.800 -0.019 0.000 1.110 142 F CA -0.678 57.320 58.000 -0.003 0.000 1.130 142 F CB 1.397 40.397 39.000 -0.001 0.000 1.129 142 F HN 0.442 nan 8.300 nan 0.000 0.500 143 S N 1.284 117.073 115.700 0.148 0.000 2.419 143 S HA -0.138 4.334 4.470 0.003 0.000 0.233 143 S C 0.632 175.259 174.600 0.045 0.000 1.016 143 S CA 0.896 59.136 58.200 0.067 0.000 0.974 143 S CB -0.194 63.030 63.200 0.041 0.000 0.786 143 S HN 0.718 nan 8.310 nan 0.000 0.492 144 Q N 2.226 122.055 119.800 0.049 0.000 2.851 144 Q HA 0.382 4.724 4.340 0.003 0.000 0.331 144 Q C -2.749 173.196 176.000 -0.092 0.000 0.979 144 Q CA -1.899 53.883 55.803 -0.034 0.000 0.955 144 Q CB 1.537 30.234 28.738 -0.069 0.000 1.298 144 Q HN 0.476 nan 8.270 nan 0.000 0.432 145 P HA 0.188 nan 4.420 nan 0.000 0.274 145 P C -0.349 176.809 177.300 -0.237 0.000 1.246 145 P CA -0.236 62.789 63.100 -0.125 0.000 0.795 145 P CB 1.292 32.975 31.700 -0.027 0.000 1.006 146 R N -0.027 120.238 120.500 -0.391 0.000 2.803 146 R HA 0.384 4.726 4.340 0.003 0.000 0.276 146 R C -0.134 176.005 176.300 -0.268 0.000 0.978 146 R CA -0.814 54.966 56.100 -0.532 0.000 0.939 146 R CB 1.777 31.306 30.300 -1.285 0.000 1.179 146 R HN 0.490 nan 8.270 nan 0.000 0.472 147 E N 2.022 122.148 120.200 -0.124 0.000 2.259 147 E HA 0.173 4.525 4.350 0.003 0.000 0.281 147 E C -0.573 176.123 176.600 0.160 0.000 1.027 147 E CA -0.436 55.975 56.400 0.020 0.000 0.838 147 E CB 0.840 30.540 29.700 -0.000 0.000 1.066 147 E HN 0.293 nan 8.360 nan 0.000 0.401 148 L N 6.336 127.639 121.223 0.133 0.000 2.456 148 L HA 0.208 4.550 4.340 0.003 0.000 0.272 148 L C -1.709 175.116 176.870 -0.076 0.000 1.189 148 L CA -1.496 53.344 54.840 -0.001 0.000 0.846 148 L CB -0.134 41.867 42.059 -0.097 0.000 1.111 148 L HN 0.481 nan 8.230 nan 0.000 0.475 149 P HA 0.151 nan 4.420 nan 0.000 0.276 149 P C 0.119 177.266 177.300 -0.254 0.000 1.261 149 P CA -0.519 62.485 63.100 -0.159 0.000 0.800 149 P CB 0.913 32.590 31.700 -0.039 0.000 1.066 150 E N 0.244 120.410 120.200 -0.057 0.000 2.118 150 E HA -0.147 4.205 4.350 0.003 0.000 0.195 150 E C 1.619 178.209 176.600 -0.017 0.000 0.992 150 E CA 1.567 57.955 56.400 -0.020 0.000 0.804 150 E CB -0.532 29.198 29.700 0.049 0.000 0.741 150 E HN 0.601 nan 8.360 nan 0.000 0.458 151 W N -0.419 120.871 121.300 -0.017 0.000 2.480 151 W HA 0.020 4.682 4.660 0.003 0.000 0.257 151 W C 1.219 177.679 176.519 -0.098 0.000 1.235 151 W CA 0.665 57.969 57.345 -0.069 0.000 1.218 151 W CB -0.979 28.429 29.460 -0.087 0.000 1.131 151 W HN 0.071 nan 8.180 nan 0.000 0.606 152 G N 2.532 110.992 108.800 -0.567 0.000 2.776 152 G HA2 -0.293 3.669 3.960 0.003 0.000 0.209 152 G HA3 -0.293 3.669 3.960 0.003 0.000 0.209 152 G C 1.250 176.053 174.900 -0.162 0.000 1.145 152 G CA 0.583 45.433 45.100 -0.416 0.000 0.791 152 G HN 0.382 nan 8.290 nan 0.000 0.530 153 N N 1.474 120.089 118.700 -0.142 0.000 2.609 153 N HA -0.101 4.641 4.740 0.003 0.000 0.190 153 N C 1.839 177.273 175.510 -0.126 0.000 1.157 153 N CA 0.864 53.863 53.050 -0.086 0.000 0.918 153 N CB -0.513 37.948 38.487 -0.044 0.000 0.978 153 N HN 0.608 nan 8.380 nan 0.000 0.448 154 I N -4.617 115.783 120.570 -0.284 0.000 3.251 154 I HA 0.254 4.426 4.170 0.003 0.000 0.277 154 I C -0.217 175.688 176.117 -0.352 0.000 1.268 154 I CA -0.238 60.870 61.300 -0.319 0.000 1.449 154 I CB -0.358 37.383 38.000 -0.432 0.000 1.083 154 I HN -0.238 nan 8.210 nan 0.000 0.464 155 F N 2.128 122.047 119.950 -0.052 0.000 2.371 155 F HA 0.388 4.917 4.527 0.003 0.000 0.329 155 F C 1.400 177.160 175.800 -0.066 0.000 1.107 155 F CA -0.827 57.138 58.000 -0.059 0.000 1.137 155 F CB 1.077 40.003 39.000 -0.124 0.000 1.214 155 F HN 0.016 nan 8.300 nan 0.000 0.536 156 S N 0.205 115.990 115.700 0.142 0.000 2.634 156 S HA 0.086 4.558 4.470 0.003 0.000 0.261 156 S C 0.626 175.181 174.600 -0.076 0.000 1.271 156 S CA -0.766 57.448 58.200 0.023 0.000 0.985 156 S CB 0.765 64.014 63.200 0.081 0.000 0.968 156 S HN 0.611 nan 8.310 nan 0.000 0.568 157 D N 0.126 120.344 120.400 -0.305 0.000 2.350 157 D HA 0.010 4.652 4.640 0.003 0.000 0.216 157 D C 0.747 176.722 176.300 -0.542 0.000 0.968 157 D CA 1.006 54.722 54.000 -0.474 0.000 0.894 157 D CB -0.354 40.055 40.800 -0.652 0.000 0.909 157 D HN 0.642 nan 8.370 nan 0.000 0.520 158 F N 0.028 120.008 119.950 0.050 0.000 2.727 158 F HA 0.137 4.666 4.527 0.003 0.000 0.302 158 F C 1.365 177.266 175.800 0.168 0.000 1.097 158 F CA -0.737 57.324 58.000 0.101 0.000 1.330 158 F CB -0.201 38.826 39.000 0.044 0.000 1.084 158 F HN -0.154 nan 8.300 nan 0.000 0.578 159 C N 2.851 122.258 119.300 0.179 0.000 2.563 159 C HA 0.203 4.665 4.460 0.003 0.000 0.411 159 C C 0.436 175.525 174.990 0.166 0.000 1.386 159 C CA -0.540 58.560 59.018 0.137 0.000 1.703 159 C CB -1.215 26.513 27.740 -0.020 0.000 2.596 159 C HN 0.306 nan 8.230 nan 0.000 0.605 160 I N 6.673 127.361 120.570 0.196 0.000 2.362 160 I HA 0.428 4.599 4.170 0.003 0.000 0.289 160 I C -0.501 175.717 176.117 0.169 0.000 0.994 160 I CA -0.212 61.197 61.300 0.182 0.000 1.158 160 I CB 1.242 39.362 38.000 0.200 0.000 1.315 160 I HN 0.554 nan 8.210 nan 0.000 0.451 161 F N 8.781 128.663 119.950 -0.112 0.000 2.659 161 F HA 0.645 5.174 4.527 0.003 0.000 0.342 161 F C -0.841 174.831 175.800 -0.214 0.000 1.168 161 F CA -0.980 56.911 58.000 -0.182 0.000 1.003 161 F CB 1.152 40.022 39.000 -0.216 0.000 1.267 161 F HN 0.145 nan 8.300 nan 0.000 0.463 162 V N 3.267 123.004 119.914 -0.295 0.000 3.181 162 V HA 0.690 4.812 4.120 0.003 0.000 0.308 162 V C -1.419 174.407 176.094 -0.446 0.000 1.214 162 V CA -1.216 60.804 62.300 -0.466 0.000 1.053 162 V CB 2.199 33.637 31.823 -0.642 0.000 1.069 162 V HN 0.745 nan 8.190 nan 0.000 0.441 163 R N 2.125 122.411 120.500 -0.356 0.000 2.275 163 R HA 0.570 4.912 4.340 0.003 0.000 0.326 163 R C -2.811 173.371 176.300 -0.196 0.000 0.973 163 R CA -1.967 53.972 56.100 -0.268 0.000 0.854 163 R CB 1.786 31.960 30.300 -0.210 0.000 1.156 163 R HN 0.640 nan 8.270 nan 0.000 0.487 164 P HA 0.041 nan 4.420 nan 0.000 0.271 164 P C -0.035 177.249 177.300 -0.027 0.000 1.233 164 P CA 0.053 63.108 63.100 -0.076 0.000 0.764 164 P CB 1.514 33.151 31.700 -0.104 0.000 0.825 165 S N 1.269 116.984 115.700 0.025 0.000 2.421 165 S HA 0.041 4.513 4.470 0.003 0.000 0.224 165 S C 0.864 175.481 174.600 0.028 0.000 1.035 165 S CA 0.267 58.477 58.200 0.015 0.000 0.953 165 S CB -0.412 62.799 63.200 0.019 0.000 0.810 165 S HN 0.530 nan 8.310 nan 0.000 0.497 166 S N 1.192 116.922 115.700 0.049 0.000 2.689 166 S HA 0.617 5.089 4.470 0.003 0.000 0.306 166 S C -2.733 171.905 174.600 0.063 0.000 1.104 166 S CA -1.558 56.670 58.200 0.046 0.000 0.973 166 S CB 1.284 64.507 63.200 0.037 0.000 1.121 166 S HN -0.041 nan 8.310 nan 0.000 0.523 167 P HA 0.090 nan 4.420 nan 0.000 0.226 167 P C 0.681 178.021 177.300 0.067 0.000 1.153 167 P CA 0.746 63.886 63.100 0.068 0.000 0.777 167 P CB 0.034 31.764 31.700 0.050 0.000 0.794 168 E N 0.040 120.271 120.200 0.052 0.000 2.072 168 E HA -0.156 4.196 4.350 0.003 0.000 0.191 168 E C 1.917 178.561 176.600 0.073 0.000 0.985 168 E CA 1.053 57.477 56.400 0.040 0.000 0.801 168 E CB -0.482 29.224 29.700 0.010 0.000 0.750 168 E HN 0.381 nan 8.360 nan 0.000 0.452 169 E N 0.464 120.735 120.200 0.118 0.000 2.106 169 E HA -0.174 4.177 4.350 0.003 0.000 0.192 169 E C 1.937 178.749 176.600 0.353 0.000 0.984 169 E CA 0.778 57.338 56.400 0.266 0.000 0.806 169 E CB -0.034 29.863 29.700 0.329 0.000 0.750 169 E HN 0.338 nan 8.360 nan 0.000 0.458 170 E N 0.646 120.968 120.200 0.204 0.000 2.085 170 E HA -0.202 4.150 4.350 0.003 0.000 0.194 170 E C 2.014 178.747 176.600 0.222 0.000 0.994 170 E CA 1.071 57.583 56.400 0.185 0.000 0.801 170 E CB -0.083 29.695 29.700 0.131 0.000 0.743 170 E HN 0.198 nan 8.360 nan 0.000 0.453 171 A N 0.593 123.509 122.820 0.159 0.000 1.929 171 A HA -0.126 4.196 4.320 0.003 0.000 0.216 171 A C 2.093 179.749 177.584 0.120 0.000 1.176 171 A CA 0.963 53.069 52.037 0.116 0.000 0.628 171 A CB -0.339 18.700 19.000 0.064 0.000 0.816 171 A HN 0.129 nan 8.150 nan 0.000 0.444 172 M N -1.900 117.788 119.600 0.146 0.000 2.108 172 M HA -0.126 4.356 4.480 0.003 0.000 0.261 172 M C 2.033 178.493 176.300 0.267 0.000 1.066 172 M CA 1.993 57.366 55.300 0.122 0.000 1.107 172 M CB -0.363 32.216 32.600 -0.036 0.000 1.356 172 M HN 0.589 nan 8.290 nan 0.000 0.406 173 F N 0.464 120.587 119.950 0.289 0.000 2.113 173 F HA -0.200 4.329 4.527 0.003 0.000 0.297 173 F C 1.947 177.767 175.800 0.032 0.000 1.103 173 F CA 1.425 59.530 58.000 0.176 0.000 1.248 173 F CB -0.375 38.645 39.000 0.034 0.000 0.999 173 F HN 0.009 nan 8.300 nan 0.000 0.475 174 L N 0.719 122.015 121.223 0.120 0.000 2.042 174 L HA -0.023 4.319 4.340 0.003 0.000 0.210 174 L C 2.453 179.250 176.870 -0.122 0.000 1.076 174 L CA 2.305 57.135 54.840 -0.017 0.000 0.749 174 L CB -1.475 40.635 42.059 0.084 0.000 0.893 174 L HN 0.225 nan 8.230 nan 0.000 0.432 175 G N -0.911 107.846 108.800 -0.073 0.000 2.440 175 G HA2 -0.360 3.602 3.960 0.003 0.000 0.218 175 G HA3 -0.360 3.602 3.960 0.003 0.000 0.218 175 G C 1.729 176.519 174.900 -0.182 0.000 1.154 175 G CA 0.925 45.968 45.100 -0.096 0.000 0.767 175 G HN 0.374 nan 8.290 nan 0.000 0.552 176 R N 0.342 120.683 120.500 -0.264 0.000 2.073 176 R HA 0.052 4.394 4.340 0.003 0.000 0.229 176 R C 2.631 178.513 176.300 -0.696 0.000 1.120 176 R CA 1.347 57.175 56.100 -0.453 0.000 0.967 176 R CB -1.023 29.014 30.300 -0.440 0.000 0.862 176 R HN 0.200 nan 8.270 nan 0.000 0.436 177 V N 1.493 121.012 119.914 -0.659 0.000 2.324 177 V HA -0.290 3.832 4.120 0.003 0.000 0.250 177 V C 2.581 178.569 176.094 -0.176 0.000 1.060 177 V CA 2.365 64.425 62.300 -0.400 0.000 1.042 177 V CB -0.668 30.943 31.823 -0.353 0.000 0.650 177 V HN 0.426 nan 8.190 nan 0.000 0.450 178 R N 0.103 120.486 120.500 -0.194 0.000 2.081 178 R HA -0.214 4.128 4.340 0.003 0.000 0.235 178 R C 2.245 178.480 176.300 -0.109 0.000 1.131 178 R CA 2.069 58.083 56.100 -0.144 0.000 0.960 178 R CB -0.241 29.987 30.300 -0.119 0.000 0.856 178 R HN 0.631 nan 8.270 nan 0.000 0.436 179 E N -0.324 119.810 120.200 -0.110 0.000 2.077 179 E HA -0.177 4.175 4.350 0.003 0.000 0.193 179 E C 1.869 178.536 176.600 0.112 0.000 0.989 179 E CA 1.248 57.629 56.400 -0.033 0.000 0.800 179 E CB -0.141 29.526 29.700 -0.055 0.000 0.746 179 E HN 0.264 nan 8.360 nan 0.000 0.452 180 F N 0.890 120.818 119.950 -0.036 0.000 2.095 180 F HA -0.187 4.341 4.527 0.002 0.000 0.298 180 F C 2.194 177.970 175.800 -0.041 0.000 1.104 180 F CA 1.022 59.037 58.000 0.024 0.000 1.232 180 F CB -0.947 38.160 39.000 0.178 0.000 0.987 180 F HN 0.044 nan 8.300 nan 0.000 0.475 181 L N -0.473 120.763 121.223 0.022 0.000 2.046 181 L HA -0.244 4.098 4.340 0.003 0.000 0.208 181 L C 2.547 179.319 176.870 -0.163 0.000 1.077 181 L CA 1.241 55.951 54.840 -0.217 0.000 0.747 181 L CB -0.603 41.233 42.059 -0.372 0.000 0.896 181 L HN 0.217 nan 8.230 nan 0.000 0.432 182 Q N -0.845 118.864 119.800 -0.151 0.000 2.079 182 Q HA -0.163 4.179 4.340 0.003 0.000 0.200 182 Q C 2.341 178.277 176.000 -0.107 0.000 0.974 182 Q CA 1.401 57.089 55.803 -0.191 0.000 0.840 182 Q CB -0.335 28.346 28.738 -0.096 0.000 0.898 182 Q HN 0.387 nan 8.270 nan 0.000 0.430 183 V N 0.662 120.539 119.914 -0.061 0.000 2.358 183 V HA -0.249 3.873 4.120 0.003 0.000 0.246 183 V C 2.215 178.207 176.094 -0.171 0.000 1.047 183 V CA 2.109 64.327 62.300 -0.137 0.000 1.035 183 V CB -0.672 31.069 31.823 -0.137 0.000 0.658 183 V HN 0.371 nan 8.190 nan 0.000 0.452 184 H N -0.418 118.582 119.070 -0.115 0.000 2.353 184 H HA -0.168 4.390 4.556 0.004 0.000 0.300 184 H C 2.275 177.638 175.328 0.059 0.000 1.090 184 H CA 2.077 58.160 56.048 0.058 0.000 1.327 184 H CB -0.603 29.233 29.762 0.122 0.000 1.383 184 H HN 0.435 nan 8.280 nan 0.000 0.508 185 C N 0.352 119.631 119.300 -0.034 0.000 2.429 185 C HA -0.118 4.344 4.460 0.003 0.000 0.277 185 C C 2.675 177.660 174.990 -0.009 0.000 1.262 185 C CA 1.113 60.100 59.018 -0.051 0.000 1.733 185 C CB -0.798 26.862 27.740 -0.133 0.000 2.010 185 C HN 0.668 nan 8.230 nan 0.000 0.483 186 Q N 0.484 120.269 119.800 -0.024 0.000 2.124 186 Q HA -0.056 4.286 4.340 0.003 0.000 0.202 186 Q C 2.489 178.451 176.000 -0.064 0.000 0.977 186 Q CA 1.710 57.496 55.803 -0.028 0.000 0.850 186 Q CB -0.449 28.257 28.738 -0.053 0.000 0.901 186 Q HN 0.784 nan 8.270 nan 0.000 0.429 187 G N 0.874 109.604 108.800 -0.117 0.000 2.440 187 G HA2 -0.266 3.696 3.960 0.003 0.000 0.218 187 G HA3 -0.266 3.696 3.960 0.003 0.000 0.218 187 G C 1.502 176.412 174.900 0.017 0.000 1.154 187 G CA 0.878 45.960 45.100 -0.030 0.000 0.767 187 G HN 0.426 nan 8.290 nan 0.000 0.552 188 A N 0.560 123.347 122.820 -0.056 0.000 1.902 188 A HA 0.087 4.409 4.320 0.003 0.000 0.217 188 A C 2.379 179.859 177.584 -0.173 0.000 1.181 188 A CA 1.262 53.185 52.037 -0.189 0.000 0.623 188 A CB -0.316 18.571 19.000 -0.189 0.000 0.818 188 A HN 0.374 nan 8.150 nan 0.000 0.443 189 I N -0.580 119.938 120.570 -0.086 0.000 2.546 189 I HA -0.148 4.024 4.170 0.003 0.000 0.255 189 I C 2.570 178.661 176.117 -0.045 0.000 1.163 189 I CA 0.885 62.146 61.300 -0.065 0.000 1.457 189 I CB -0.019 37.968 38.000 -0.021 0.000 1.092 189 I HN 0.328 nan 8.210 nan 0.000 0.434 190 A N 0.646 123.451 122.820 -0.026 0.000 2.218 190 A HA 0.436 4.758 4.320 0.003 0.000 0.209 190 A C 1.319 178.919 177.584 0.027 0.000 1.168 190 A CA 0.275 52.313 52.037 0.002 0.000 0.804 190 A CB -0.386 18.618 19.000 0.007 0.000 0.834 190 A HN 0.259 nan 8.150 nan 0.000 0.482 191 A N 0.369 123.201 122.820 0.021 0.000 2.401 191 A HA 0.573 4.895 4.320 0.003 0.000 0.259 191 A C 0.329 178.024 177.584 0.186 0.000 1.103 191 A CA -0.093 52.005 52.037 0.103 0.000 0.789 191 A CB 0.163 19.227 19.000 0.107 0.000 1.035 191 A HN 0.305 nan 8.150 nan 0.000 0.491 192 S N 2.765 118.573 115.700 0.181 0.000 2.549 192 S HA 0.593 5.064 4.470 0.003 0.000 0.297 192 S C -2.655 171.974 174.600 0.048 0.000 1.115 192 S CA -1.049 57.241 58.200 0.150 0.000 1.059 192 S CB 1.113 64.350 63.200 0.062 0.000 1.046 192 S HN 0.596 nan 8.310 nan 0.000 0.506 193 P HA 0.070 nan 4.420 nan 0.000 0.264 193 P C -0.074 177.106 177.300 -0.200 0.000 1.183 193 P CA -0.249 62.594 63.100 -0.427 0.000 0.763 193 P CB 0.176 31.672 31.700 -0.339 0.000 0.807 194 V N 0.779 120.577 119.914 -0.194 0.000 3.403 194 V HA 0.510 4.631 4.120 0.003 0.000 0.305 194 V C 0.664 176.706 176.094 -0.087 0.000 1.060 194 V CA -0.494 61.749 62.300 -0.095 0.000 1.053 194 V CB 0.541 32.327 31.823 -0.061 0.000 1.198 194 V HN 0.637 nan 8.190 nan 0.000 0.447 195 S N 0.496 116.163 115.700 -0.055 0.000 2.626 195 S HA 0.488 4.960 4.470 0.003 0.000 0.257 195 S C 1.271 175.842 174.600 -0.048 0.000 1.288 195 S CA 0.019 58.190 58.200 -0.047 0.000 0.980 195 S CB 0.604 63.785 63.200 -0.033 0.000 0.975 195 S HN 1.692 nan 8.310 nan 0.000 0.577 196 A N -0.272 122.524 122.820 -0.040 0.000 1.968 196 A HA -0.015 4.307 4.320 0.003 0.000 0.217 196 A C 2.155 179.722 177.584 -0.028 0.000 1.169 196 A CA 1.226 53.242 52.037 -0.035 0.000 0.638 196 A CB -0.935 18.047 19.000 -0.030 0.000 0.812 196 A HN 0.942 nan 8.150 nan 0.000 0.446 197 E N -0.048 120.137 120.200 -0.026 0.000 2.072 197 E HA -0.235 4.117 4.350 0.003 0.000 0.191 197 E C 2.060 178.647 176.600 -0.020 0.000 0.985 197 E CA 1.377 57.764 56.400 -0.022 0.000 0.801 197 E CB -0.149 29.538 29.700 -0.022 0.000 0.750 197 E HN 0.736 nan 8.360 nan 0.000 0.452 198 Q N 0.640 120.426 119.800 -0.022 0.000 2.084 198 Q HA -0.166 4.176 4.340 0.003 0.000 0.202 198 Q C 2.228 178.225 176.000 -0.005 0.000 0.978 198 Q CA 1.724 57.518 55.803 -0.015 0.000 0.844 198 Q CB -0.107 28.622 28.738 -0.015 0.000 0.898 198 Q HN 0.110 nan 8.270 nan 0.000 0.426 199 K N 0.130 120.518 120.400 -0.019 0.000 2.113 199 K HA -0.242 4.080 4.320 0.003 0.000 0.208 199 K C 1.903 178.503 176.600 -0.000 0.000 1.047 199 K CA 1.309 57.585 56.287 -0.017 0.000 0.928 199 K CB 0.168 32.645 32.500 -0.037 0.000 0.716 199 K HN 0.172 nan 8.250 nan 0.000 0.446 200 Q N 0.564 120.362 119.800 -0.005 0.000 2.079 200 Q HA -0.153 4.189 4.340 0.003 0.000 0.200 200 Q C 2.113 178.119 176.000 0.010 0.000 0.974 200 Q CA 1.352 57.154 55.803 -0.002 0.000 0.840 200 Q CB -0.230 28.500 28.738 -0.012 0.000 0.898 200 Q HN 0.499 nan 8.270 nan 0.000 0.430 201 Q N 0.196 120.003 119.800 0.013 0.000 2.061 201 Q HA -0.141 4.201 4.340 0.003 0.000 0.204 201 Q C 2.249 178.285 176.000 0.060 0.000 0.984 201 Q CA 1.211 57.032 55.803 0.030 0.000 0.846 201 Q CB -0.207 28.543 28.738 0.020 0.000 0.902 201 Q HN 0.348 nan 8.270 nan 0.000 0.421 202 I N 0.178 120.786 120.570 0.064 0.000 2.226 202 I HA -0.284 3.888 4.170 0.003 0.000 0.245 202 I C 2.203 178.366 176.117 0.077 0.000 1.100 202 I CA 0.592 61.939 61.300 0.077 0.000 1.374 202 I CB -0.215 37.823 38.000 0.063 0.000 1.057 202 I HN 0.202 nan 8.210 nan 0.000 0.413 203 L N 0.899 122.160 121.223 0.063 0.000 2.042 203 L HA -0.211 4.131 4.340 0.003 0.000 0.210 203 L C 2.561 179.492 176.870 0.101 0.000 1.076 203 L CA 2.212 57.097 54.840 0.075 0.000 0.749 203 L CB -1.002 41.081 42.059 0.040 0.000 0.893 203 L HN 0.244 nan 8.230 nan 0.000 0.432 204 A N -1.003 121.860 122.820 0.071 0.000 1.898 204 A HA -0.060 4.262 4.320 0.003 0.000 0.216 204 A C 2.376 180.043 177.584 0.138 0.000 1.181 204 A CA 1.500 53.586 52.037 0.081 0.000 0.620 204 A CB -1.456 17.567 19.000 0.038 0.000 0.819 204 A HN 0.489 nan 8.150 nan 0.000 0.442 205 G N -0.727 108.141 108.800 0.112 0.000 2.491 205 G HA2 -0.291 3.670 3.960 0.003 0.000 0.218 205 G HA3 -0.291 3.670 3.960 0.003 0.000 0.218 205 G C 1.623 176.607 174.900 0.140 0.000 1.180 205 G CA 1.087 46.252 45.100 0.109 0.000 0.774 205 G HN 0.631 nan 8.290 nan 0.000 0.562 206 Q N -0.831 119.059 119.800 0.150 0.000 2.084 206 Q HA -0.142 4.200 4.340 0.003 0.000 0.202 206 Q C 2.310 178.463 176.000 0.256 0.000 0.978 206 Q CA 1.121 57.045 55.803 0.202 0.000 0.844 206 Q CB -0.405 28.457 28.738 0.206 0.000 0.898 206 Q HN 0.670 nan 8.270 nan 0.000 0.426 207 H N 1.094 120.244 119.070 0.132 0.000 2.319 207 H HA -0.168 4.390 4.556 0.003 0.000 0.297 207 H C 1.880 177.266 175.328 0.097 0.000 1.097 207 H CA 1.714 57.825 56.048 0.105 0.000 1.285 207 H CB 0.029 29.831 29.762 0.066 0.000 1.368 207 H HN 0.323 nan 8.280 nan 0.000 0.495 208 N N -0.440 118.364 118.700 0.173 0.000 2.142 208 N HA -0.195 4.547 4.740 0.003 0.000 0.186 208 N C 2.132 177.660 175.510 0.030 0.000 1.023 208 N CA 1.065 54.167 53.050 0.088 0.000 0.852 208 N CB -0.372 38.178 38.487 0.105 0.000 0.998 208 N HN 0.388 nan 8.380 nan 0.000 0.424 209 Y N 1.589 121.865 120.300 -0.040 0.000 2.145 209 Y HA -0.216 4.335 4.550 0.003 0.000 0.286 209 Y C 2.704 178.539 175.900 -0.108 0.000 1.145 209 Y CA 1.804 59.852 58.100 -0.086 0.000 1.148 209 Y CB -0.568 37.864 38.460 -0.048 0.000 0.981 209 Y HN 0.175 nan 8.280 nan 0.000 0.507 210 C N 0.088 119.468 119.300 0.133 0.000 2.446 210 C HA -0.165 4.297 4.460 0.003 0.000 0.277 210 C C 2.925 177.804 174.990 -0.185 0.000 1.275 210 C CA 1.470 60.516 59.018 0.047 0.000 1.727 210 C CB -1.381 26.501 27.740 0.236 0.000 2.010 210 C HN 0.753 nan 8.230 nan 0.000 0.486 211 S N 1.229 116.795 115.700 -0.223 0.000 2.368 211 S HA -0.145 4.327 4.470 0.003 0.000 0.224 211 S C 1.741 176.186 174.600 -0.258 0.000 1.029 211 S CA 0.980 59.038 58.200 -0.237 0.000 0.988 211 S CB -0.293 62.757 63.200 -0.250 0.000 0.838 211 S HN 0.550 nan 8.310 nan 0.000 0.462 212 K N 1.420 121.659 120.400 -0.269 0.000 2.057 212 K HA 0.004 4.326 4.320 0.003 0.000 0.207 212 K C 2.380 178.699 176.600 -0.467 0.000 1.049 212 K CA 1.095 57.215 56.287 -0.278 0.000 0.931 212 K CB -0.548 31.854 32.500 -0.163 0.000 0.714 212 K HN 0.423 nan 8.250 nan 0.000 0.440 213 Q N 1.027 120.433 119.800 -0.657 0.000 2.084 213 Q HA -0.151 4.191 4.340 0.003 0.000 0.202 213 Q C 2.226 177.778 176.000 -0.747 0.000 0.978 213 Q CA 1.370 56.596 55.803 -0.960 0.000 0.844 213 Q CB -0.170 27.442 28.738 -1.878 0.000 0.898 213 Q HN 0.463 nan 8.270 nan 0.000 0.426 214 Q N 0.483 119.992 119.800 -0.485 0.000 2.061 214 Q HA -0.207 4.135 4.340 0.003 0.000 0.204 214 Q C 2.108 177.978 176.000 -0.217 0.000 0.984 214 Q CA 1.349 57.043 55.803 -0.181 0.000 0.846 214 Q CB -0.099 28.586 28.738 -0.088 0.000 0.902 214 Q HN 0.424 nan 8.270 nan 0.000 0.421 215 Q N -0.385 119.246 119.800 -0.283 0.000 2.297 215 Q HA -0.111 4.231 4.340 0.003 0.000 0.208 215 Q C 1.045 176.813 176.000 -0.386 0.000 0.981 215 Q CA 0.968 56.604 55.803 -0.277 0.000 0.876 215 Q CB 0.248 28.832 28.738 -0.257 0.000 0.921 215 Q HN 0.358 nan 8.270 nan 0.000 0.446 216 N N -0.781 117.566 118.700 -0.588 0.000 2.218 216 N HA -0.032 4.710 4.740 0.003 0.000 0.224 216 N C -0.486 174.616 175.510 -0.679 0.000 1.248 216 N CA -0.012 52.509 53.050 -0.881 0.000 0.875 216 N CB 0.646 37.980 38.487 -1.921 0.000 1.165 216 N HN 0.103 nan 8.380 nan 0.000 0.485 217 D N 2.024 122.152 120.400 -0.453 0.000 2.488 217 D HA -0.001 4.641 4.640 0.003 0.000 0.238 217 D C 0.712 176.984 176.300 -0.047 0.000 1.138 217 D CA 0.544 54.464 54.000 -0.134 0.000 0.873 217 D CB 1.063 41.921 40.800 0.097 0.000 1.183 217 D HN 0.000 nan 8.370 nan 0.000 0.458 218 K N 1.239 121.655 120.400 0.026 0.000 2.426 218 K HA -0.037 4.285 4.320 0.003 0.000 0.193 218 K C 1.779 178.408 176.600 0.049 0.000 1.028 218 K CA 0.581 56.888 56.287 0.034 0.000 1.047 218 K CB 0.175 32.713 32.500 0.063 0.000 0.821 218 K HN 0.563 nan 8.250 nan 0.000 0.513 219 T N -1.044 113.555 114.554 0.074 0.000 2.962 219 T HA -0.135 4.217 4.350 0.003 0.000 0.270 219 T C 1.853 176.597 174.700 0.073 0.000 1.088 219 T CA 0.529 62.673 62.100 0.073 0.000 1.127 219 T CB -0.058 68.862 68.868 0.086 0.000 0.883 219 T HN 0.162 nan 8.240 nan 0.000 0.493 220 R N 0.910 121.457 120.500 0.078 0.000 2.133 220 R HA -0.206 4.135 4.340 0.003 0.000 0.245 220 R C 2.718 179.052 176.300 0.057 0.000 1.137 220 R CA 2.002 58.149 56.100 0.079 0.000 0.947 220 R CB -0.282 30.047 30.300 0.048 0.000 0.865 220 R HN 0.350 nan 8.270 nan 0.000 0.437 221 R N -0.495 120.022 120.500 0.029 0.000 2.081 221 R HA -0.086 4.256 4.340 0.003 0.000 0.235 221 R C 2.231 178.529 176.300 -0.004 0.000 1.131 221 R CA 1.575 57.682 56.100 0.011 0.000 0.960 221 R CB -0.175 30.128 30.300 0.004 0.000 0.856 221 R HN 0.131 nan 8.270 nan 0.000 0.436 222 V N 0.814 120.726 119.914 -0.005 0.000 2.343 222 V HA -0.246 3.875 4.120 0.003 0.000 0.247 222 V C 2.138 178.196 176.094 -0.060 0.000 1.051 222 V CA 1.721 64.000 62.300 -0.036 0.000 1.036 222 V CB -0.408 31.402 31.823 -0.022 0.000 0.654 222 V HN 0.319 nan 8.190 nan 0.000 0.451 223 L N -0.557 120.669 121.223 0.005 0.000 2.156 223 L HA -0.111 4.231 4.340 0.003 0.000 0.208 223 L C 2.540 179.444 176.870 0.057 0.000 1.095 223 L CA 1.297 56.169 54.840 0.053 0.000 0.770 223 L CB -0.613 41.563 42.059 0.196 0.000 0.914 223 L HN 0.369 nan 8.230 nan 0.000 0.439 224 E N 0.483 120.718 120.200 0.058 0.000 2.077 224 E HA -0.217 4.135 4.350 0.003 0.000 0.193 224 E C 2.108 178.687 176.600 -0.036 0.000 0.989 224 E CA 1.076 57.506 56.400 0.049 0.000 0.800 224 E CB 0.014 29.740 29.700 0.043 0.000 0.746 224 E HN 0.398 nan 8.360 nan 0.000 0.452 225 K N 0.147 120.497 120.400 -0.083 0.000 2.211 225 K HA -0.056 4.266 4.320 0.003 0.000 0.203 225 K C 2.005 178.456 176.600 -0.248 0.000 1.050 225 K CA 0.908 57.117 56.287 -0.130 0.000 0.945 225 K CB 0.056 32.490 32.500 -0.111 0.000 0.732 225 K HN 0.047 nan 8.250 nan 0.000 0.451 226 A N -0.158 122.427 122.820 -0.391 0.000 1.943 226 A HA 0.060 4.382 4.320 0.003 0.000 0.213 226 A C 1.359 178.292 177.584 -1.085 0.000 1.181 226 A CA 0.831 52.368 52.037 -0.833 0.000 0.653 226 A CB 0.019 18.329 19.000 -1.149 0.000 0.833 226 A HN 0.246 nan 8.150 nan 0.000 0.451 227 F N -1.707 118.057 119.950 -0.310 0.000 2.856 227 F HA 0.449 4.978 4.527 0.003 0.000 0.338 227 F C 1.028 176.742 175.800 -0.143 0.000 1.100 227 F CA 0.375 58.136 58.000 -0.398 0.000 1.150 227 F CB 1.025 39.417 39.000 -1.014 0.000 1.101 227 F HN 0.453 nan 8.300 nan 0.000 0.548 228 G N 0.554 109.401 108.800 0.079 0.000 2.662 228 G HA2 -0.144 3.817 3.960 0.003 0.000 0.686 228 G HA3 -0.144 3.817 3.960 0.003 0.000 0.686 228 G C 0.264 175.267 174.900 0.172 0.000 1.271 228 G CA -0.617 44.551 45.100 0.113 0.000 0.816 228 G HN -0.156 nan 8.290 nan 0.000 0.608 229 V N 0.346 120.336 119.914 0.126 0.000 2.343 229 V HA -0.100 4.022 4.120 0.003 0.000 0.247 229 V C 2.565 178.747 176.094 0.147 0.000 1.051 229 V CA 2.951 65.321 62.300 0.117 0.000 1.036 229 V CB -0.605 31.260 31.823 0.071 0.000 0.654 229 V HN 0.758 nan 8.190 nan 0.000 0.451 230 D N -1.600 118.893 120.400 0.154 0.000 2.123 230 D HA -0.165 4.477 4.640 0.003 0.000 0.200 230 D C 1.668 178.071 176.300 0.172 0.000 0.976 230 D CA 1.006 55.085 54.000 0.132 0.000 0.831 230 D CB -0.270 40.591 40.800 0.102 0.000 0.974 230 D HN 0.583 nan 8.370 nan 0.000 0.469 231 W N 1.772 123.106 121.300 0.056 0.000 2.335 231 W HA -0.220 4.442 4.660 0.002 0.000 0.311 231 W C 2.330 178.902 176.519 0.088 0.000 1.213 231 W CA 2.380 59.758 57.345 0.054 0.000 1.274 231 W CB -0.144 29.350 29.460 0.056 0.000 1.148 231 W HN -0.031 nan 8.180 nan 0.000 0.498 232 A N -0.060 123.075 122.820 0.524 0.000 1.902 232 A HA -0.251 4.071 4.320 0.003 0.000 0.217 232 A C 1.754 179.455 177.584 0.196 0.000 1.181 232 A CA 2.088 54.361 52.037 0.392 0.000 0.623 232 A CB -1.064 18.115 19.000 0.298 0.000 0.818 232 A HN 0.421 nan 8.150 nan 0.000 0.443 233 E N 0.896 121.174 120.200 0.129 0.000 2.051 233 E HA -0.224 4.128 4.350 0.003 0.000 0.192 233 E C 1.924 178.533 176.600 0.016 0.000 0.991 233 E CA 1.759 58.198 56.400 0.065 0.000 0.799 233 E CB -0.443 29.285 29.700 0.047 0.000 0.748 233 E HN 0.641 nan 8.360 nan 0.000 0.449 234 N N -0.969 117.708 118.700 -0.038 0.000 2.166 234 N HA -0.210 4.531 4.740 0.003 0.000 0.186 234 N C 1.846 177.254 175.510 -0.170 0.000 1.019 234 N CA 1.280 54.254 53.050 -0.126 0.000 0.856 234 N CB -0.262 38.102 38.487 -0.205 0.000 0.993 234 N HN 0.326 nan 8.380 nan 0.000 0.426 235 Y N 1.116 121.207 120.300 -0.349 0.000 2.220 235 Y HA -0.045 4.506 4.550 0.003 0.000 0.291 235 Y C 2.556 178.371 175.900 -0.142 0.000 1.129 235 Y CA 1.331 59.224 58.100 -0.345 0.000 1.161 235 Y CB -0.126 38.080 38.460 -0.422 0.000 0.997 235 Y HN -0.004 nan 8.280 nan 0.000 0.522 236 M N -0.337 119.334 119.600 0.119 0.000 2.108 236 M HA -0.193 4.289 4.480 0.003 0.000 0.261 236 M C 2.146 178.473 176.300 0.044 0.000 1.066 236 M CA 2.333 57.700 55.300 0.113 0.000 1.107 236 M CB -1.740 30.948 32.600 0.146 0.000 1.356 236 M HN 0.486 nan 8.290 nan 0.000 0.406 237 T N -4.060 110.487 114.554 -0.013 0.000 3.057 237 T HA 0.035 4.387 4.350 0.003 0.000 0.254 237 T C 1.544 176.194 174.700 -0.083 0.000 1.094 237 T CA 1.203 63.289 62.100 -0.023 0.000 1.088 237 T CB -0.366 68.488 68.868 -0.024 0.000 0.934 237 T HN 0.470 nan 8.240 nan 0.000 0.497 238 T N -1.623 112.837 114.554 -0.156 0.000 2.955 238 T HA 0.332 4.684 4.350 0.003 0.000 0.251 238 T C 1.644 176.176 174.700 -0.280 0.000 1.002 238 T CA 0.213 62.200 62.100 -0.187 0.000 0.970 238 T CB 0.011 68.776 68.868 -0.172 0.000 1.091 238 T HN 0.175 nan 8.240 nan 0.000 0.495 239 V N 0.739 120.397 119.914 -0.426 0.000 2.627 239 V HA 0.364 4.486 4.120 0.003 0.000 0.239 239 V C 2.461 178.263 176.094 -0.486 0.000 1.077 239 V CA 0.468 62.420 62.300 -0.579 0.000 1.103 239 V CB -0.226 30.989 31.823 -1.013 0.000 0.802 239 V HN 0.313 nan 8.190 nan 0.000 0.482 240 L N -1.358 119.601 121.223 -0.440 0.000 2.102 240 L HA 0.127 4.469 4.340 0.003 0.000 0.202 240 L C 0.695 177.266 176.870 -0.500 0.000 1.076 240 L CA 1.580 56.143 54.840 -0.461 0.000 0.761 240 L CB 0.076 41.794 42.059 -0.568 0.000 0.921 240 L HN 0.317 nan 8.230 nan 0.000 0.444 241 F N 0.117 120.123 119.950 0.092 0.000 2.566 241 F HA 0.157 4.686 4.527 0.004 0.000 0.347 241 F C -0.213 175.587 175.800 0.001 0.000 1.515 241 F CA -1.801 56.308 58.000 0.181 0.000 1.103 241 F CB 0.066 39.161 39.000 0.158 0.000 1.385 241 F HN 0.004 nan 8.300 nan 0.000 0.560 242 D N 1.094 121.454 120.400 -0.068 0.000 2.424 242 D HA 0.091 4.733 4.640 0.003 0.000 0.244 242 D C 0.300 176.552 176.300 -0.079 0.000 1.134 242 D CA -0.099 53.831 54.000 -0.116 0.000 0.881 242 D CB 1.439 42.117 40.800 -0.204 0.000 1.191 242 D HN 0.245 nan 8.370 nan 0.000 0.445 243 L N 2.489 123.703 121.223 -0.015 0.000 2.456 243 L HA 0.054 4.396 4.340 0.003 0.000 0.272 243 L C -0.606 176.286 176.870 0.036 0.000 1.189 243 L CA -1.367 53.498 54.840 0.041 0.000 0.846 243 L CB 0.256 42.358 42.059 0.071 0.000 1.111 243 L HN 0.341 nan 8.230 nan 0.000 0.475 244 P HA -0.103 nan 4.420 nan 0.000 0.219 244 P C 0.098 177.435 177.300 0.062 0.000 1.146 244 P CA 1.370 64.522 63.100 0.086 0.000 0.808 244 P CB 0.466 32.250 31.700 0.140 0.000 0.779 245 E N 0.000 120.237 120.200 0.062 0.000 2.725 245 E HA 0.000 4.352 4.350 0.003 0.000 0.291 245 E CA 0.000 56.425 56.400 0.041 0.000 0.976 245 E CB 0.000 29.721 29.700 0.035 0.000 0.812 245 E HN 0.000 nan 8.360 nan 0.000 0.440