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 1zel_1_B DATA FIRST_RESID -2 DATA SEQUENCE GAMVVSPAGA DRRIPTWASR VVSGLARDRP VVVTKEDLTQ RLTEAGCGRD DATA SEQUENCE PDSAIRELRR IGWLVQLPVK GTWAFIPPGE AAISDPYLPL RSWLARDQNA DATA SEQUENCE GFMLAGASAA WHLGYLDRQP DGRIPIWLPP AKRLPDGLAS YVSVVRIPWN DATA SEQUENCE AADTALLAPR PALLVRRRLD LVAWATGLPA LGPEALLVQI ATRPASFGPW DATA SEQUENCE ADLVPHLDDL VADCSDERLE RLLSGRPTSA WQRASYLLDS GGEPARGQAL DATA SEQUENCE LAKRHTEVMP VTRFTTAHSX XXGESVWAPE YQLVDELVVP LLRVIGKA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -2 G C 0.000 174.847 174.900 -0.088 0.000 0.946 -2 G CA 0.000 45.035 45.100 -0.108 0.000 0.502 -1 A N -0.058 122.701 122.820 -0.101 0.000 2.477 -1 A HA 0.696 5.016 4.320 0.000 0.000 0.246 -1 A C 0.243 177.793 177.584 -0.058 0.000 1.078 -1 A CA 0.521 52.515 52.037 -0.071 0.000 0.770 -1 A CB 0.045 19.006 19.000 -0.066 0.000 1.011 -1 A HN 0.716 nan 8.150 nan 0.000 0.494 0 M N 1.985 121.562 119.600 -0.038 0.000 2.501 0 M HA 0.395 4.875 4.480 0.000 0.000 0.293 0 M C -1.221 175.066 176.300 -0.022 0.000 1.192 0 M CA -0.534 54.747 55.300 -0.032 0.000 0.886 0 M CB 2.548 35.128 32.600 -0.033 0.000 1.710 0 M HN 0.318 nan 8.290 nan 0.000 0.457 1 V N 3.197 123.098 119.914 -0.021 0.000 2.370 1 V HA 0.509 4.629 4.120 0.000 0.000 0.283 1 V C -0.596 175.480 176.094 -0.029 0.000 1.023 1 V CA -0.699 61.590 62.300 -0.017 0.000 0.857 1 V CB 1.651 33.468 31.823 -0.009 0.000 0.985 1 V HN 0.614 nan 8.190 nan 0.000 0.443 2 V N 3.799 123.694 119.914 -0.031 0.000 2.459 2 V HA 0.407 4.528 4.120 0.000 0.000 0.295 2 V C 0.432 176.489 176.094 -0.061 0.000 1.029 2 V CA -0.448 61.822 62.300 -0.049 0.000 0.874 2 V CB 2.083 33.880 31.823 -0.043 0.000 0.985 2 V HN 0.876 nan 8.190 nan 0.000 0.438 3 S N 6.330 121.970 115.700 -0.101 0.000 2.510 3 S HA 0.230 4.700 4.470 0.000 0.000 0.279 3 S C -0.828 173.708 174.600 -0.106 0.000 1.284 3 S CA -0.960 57.163 58.200 -0.129 0.000 1.059 3 S CB 0.917 63.978 63.200 -0.230 0.000 0.901 3 S HN 0.702 nan 8.310 nan 0.000 0.491 4 P HA 0.024 nan 4.420 nan 0.000 0.228 4 P C 0.600 177.852 177.300 -0.079 0.000 1.151 4 P CA 0.654 63.718 63.100 -0.060 0.000 0.770 4 P CB -0.022 31.659 31.700 -0.031 0.000 0.786 5 A N -0.680 122.065 122.820 -0.125 0.000 2.275 5 A HA 0.520 4.841 4.320 0.000 0.000 0.212 5 A C 1.180 178.677 177.584 -0.144 0.000 1.201 5 A CA 0.540 52.495 52.037 -0.136 0.000 0.843 5 A CB -0.813 18.075 19.000 -0.187 0.000 0.873 5 A HN 0.364 nan 8.150 nan 0.000 0.492 6 G N -1.614 107.101 108.800 -0.142 0.000 2.693 6 G HA2 0.128 4.088 3.960 0.000 0.000 0.226 6 G HA3 0.128 4.088 3.960 0.000 0.000 0.226 6 G C 0.983 175.772 174.900 -0.184 0.000 1.354 6 G CA -0.005 45.016 45.100 -0.133 0.000 0.873 6 G HN 1.317 nan 8.290 nan 0.000 0.562 7 A N -0.990 121.741 122.820 -0.150 0.000 1.930 7 A HA 0.291 4.611 4.320 0.000 0.000 0.215 7 A C 1.423 178.899 177.584 -0.181 0.000 1.176 7 A CA 2.189 54.128 52.037 -0.164 0.000 0.632 7 A CB -0.185 18.754 19.000 -0.102 0.000 0.819 7 A HN 0.983 nan 8.150 nan 0.000 0.445 8 D N 0.772 121.092 120.400 -0.134 0.000 2.517 8 D HA 0.252 4.892 4.640 0.000 0.000 0.220 8 D C -0.181 176.046 176.300 -0.123 0.000 1.158 8 D CA -0.094 53.849 54.000 -0.096 0.000 0.992 8 D CB -0.250 40.519 40.800 -0.053 0.000 1.058 8 D HN 0.241 nan 8.370 nan 0.000 0.516 9 R N 2.190 122.573 120.500 -0.195 0.000 2.368 9 R HA 0.410 4.750 4.340 0.000 0.000 0.302 9 R C 0.545 176.887 176.300 0.071 0.000 1.002 9 R CA -0.855 55.113 56.100 -0.220 0.000 0.929 9 R CB 1.497 31.328 30.300 -0.780 0.000 1.073 9 R HN 0.353 nan 8.270 nan 0.000 0.464 10 R N 2.254 122.813 120.500 0.098 0.000 2.641 10 R HA 0.273 4.613 4.340 0.000 0.000 0.269 10 R C -0.412 176.071 176.300 0.305 0.000 1.074 10 R CA -0.145 56.051 56.100 0.159 0.000 1.133 10 R CB 0.399 30.752 30.300 0.089 0.000 1.029 10 R HN 0.496 nan 8.270 nan 0.000 0.488 11 I N 2.340 123.005 120.570 0.157 0.000 2.437 11 I HA 0.281 4.451 4.170 0.000 0.000 0.279 11 I C -2.166 173.875 176.117 -0.127 0.000 1.028 11 I CA -2.615 58.679 61.300 -0.009 0.000 1.142 11 I CB 1.670 39.597 38.000 -0.121 0.000 1.266 11 I HN 0.465 nan 8.210 nan 0.000 0.461 12 P HA 0.074 nan 4.420 nan 0.000 0.269 12 P C 1.189 178.302 177.300 -0.311 0.000 1.209 12 P CA -0.196 62.779 63.100 -0.209 0.000 0.776 12 P CB 0.580 32.141 31.700 -0.231 0.000 0.876 13 T N -1.367 113.121 114.554 -0.110 0.000 2.699 13 T HA -0.220 4.130 4.350 0.000 0.000 0.268 13 T C 1.608 176.265 174.700 -0.072 0.000 1.036 13 T CA 1.205 63.263 62.100 -0.070 0.000 1.147 13 T CB -1.111 67.766 68.868 0.016 0.000 0.862 13 T HN 0.651 nan 8.240 nan 0.000 0.446 14 W N 2.494 123.780 121.300 -0.024 0.000 2.350 14 W HA 0.145 4.805 4.660 0.000 0.000 0.289 14 W C 1.892 178.380 176.519 -0.053 0.000 1.215 14 W CA 0.656 57.981 57.345 -0.033 0.000 1.236 14 W CB -0.892 28.553 29.460 -0.025 0.000 1.130 14 W HN 0.419 nan 8.180 nan 0.000 0.541 15 A N 0.449 122.658 122.820 -1.017 0.000 2.275 15 A HA 0.081 4.401 4.320 0.000 0.000 0.212 15 A C 2.108 179.344 177.584 -0.579 0.000 1.201 15 A CA 0.925 52.280 52.037 -1.136 0.000 0.843 15 A CB -0.617 17.354 19.000 -1.715 0.000 0.873 15 A HN 0.275 nan 8.150 nan 0.000 0.492 16 S N 0.252 115.719 115.700 -0.389 0.000 2.359 16 S HA -0.207 4.263 4.470 0.000 0.000 0.223 16 S C 2.216 176.671 174.600 -0.243 0.000 1.039 16 S CA 1.737 59.769 58.200 -0.280 0.000 1.042 16 S CB -0.263 62.833 63.200 -0.174 0.000 0.915 16 S HN 0.679 nan 8.310 nan 0.000 0.439 17 R N -0.203 120.189 120.500 -0.181 0.000 2.090 17 R HA 0.032 4.372 4.340 0.000 0.000 0.228 17 R C 2.324 178.517 176.300 -0.178 0.000 1.110 17 R CA 1.174 57.185 56.100 -0.147 0.000 0.973 17 R CB -0.659 29.587 30.300 -0.091 0.000 0.869 17 R HN 0.395 nan 8.270 nan 0.000 0.440 18 V N 0.616 120.412 119.914 -0.197 0.000 2.358 18 V HA -0.180 3.940 4.120 0.000 0.000 0.246 18 V C 2.086 177.990 176.094 -0.317 0.000 1.047 18 V CA 1.594 63.767 62.300 -0.211 0.000 1.035 18 V CB 0.008 31.744 31.823 -0.145 0.000 0.658 18 V HN 0.079 nan 8.190 nan 0.000 0.452 19 V N -0.210 119.465 119.914 -0.398 0.000 2.343 19 V HA -0.204 3.916 4.120 0.000 0.000 0.247 19 V C 2.709 178.570 176.094 -0.388 0.000 1.051 19 V CA 2.405 64.406 62.300 -0.499 0.000 1.036 19 V CB -0.665 30.692 31.823 -0.776 0.000 0.654 19 V HN 0.592 nan 8.190 nan 0.000 0.451 20 S N 0.380 115.904 115.700 -0.294 0.000 2.382 20 S HA -0.130 4.340 4.470 0.000 0.000 0.228 20 S C 2.064 176.554 174.600 -0.184 0.000 1.027 20 S CA 1.360 59.442 58.200 -0.196 0.000 0.991 20 S CB -0.628 62.483 63.200 -0.149 0.000 0.823 20 S HN 0.707 nan 8.310 nan 0.000 0.469 21 G N 1.456 110.131 108.800 -0.208 0.000 2.418 21 G HA2 -0.145 3.815 3.960 0.000 0.000 0.217 21 G HA3 -0.145 3.815 3.960 0.000 0.000 0.217 21 G C 1.325 176.070 174.900 -0.259 0.000 1.158 21 G CA 0.609 45.594 45.100 -0.192 0.000 0.771 21 G HN 0.445 nan 8.290 nan 0.000 0.545 22 L N 0.619 121.574 121.223 -0.446 0.000 2.093 22 L HA 0.000 4.340 4.340 0.000 0.000 0.208 22 L C 3.353 179.881 176.870 -0.571 0.000 1.085 22 L CA 0.930 55.320 54.840 -0.749 0.000 0.755 22 L CB -0.278 40.858 42.059 -1.538 0.000 0.904 22 L HN 0.303 nan 8.230 nan 0.000 0.435 23 A N -0.090 122.557 122.820 -0.287 0.000 1.930 23 A HA -0.155 4.165 4.320 0.000 0.000 0.217 23 A C 2.398 180.007 177.584 0.042 0.000 1.175 23 A CA 1.159 53.260 52.037 0.106 0.000 0.627 23 A CB -0.357 18.718 19.000 0.125 0.000 0.815 23 A HN 0.289 nan 8.150 nan 0.000 0.443 24 R N -0.367 120.109 120.500 -0.040 0.000 2.075 24 R HA -0.096 4.245 4.340 0.000 0.000 0.232 24 R C 1.218 177.506 176.300 -0.020 0.000 1.126 24 R CA 1.546 57.631 56.100 -0.025 0.000 0.963 24 R CB -0.268 30.004 30.300 -0.047 0.000 0.858 24 R HN 0.455 nan 8.270 nan 0.000 0.435 25 D N -0.062 120.306 120.400 -0.054 0.000 2.271 25 D HA -0.008 4.632 4.640 0.000 0.000 0.206 25 D C 0.106 176.406 176.300 -0.000 0.000 0.967 25 D CA 0.280 54.256 54.000 -0.038 0.000 0.867 25 D CB 0.125 40.883 40.800 -0.069 0.000 0.960 25 D HN -0.051 nan 8.370 nan 0.000 0.509 26 R N 1.203 121.718 120.500 0.024 0.000 3.092 26 R HA -0.121 4.219 4.340 0.000 0.000 0.245 26 R C -2.259 174.099 176.300 0.096 0.000 0.881 26 R CA 0.257 56.429 56.100 0.120 0.000 0.614 26 R CB -2.445 27.932 30.300 0.127 0.000 1.128 26 R HN 0.321 nan 8.270 nan 0.000 0.483 27 P HA 0.080 nan 4.420 nan 0.000 0.272 27 P C 1.225 178.595 177.300 0.116 0.000 1.223 27 P CA -0.437 62.705 63.100 0.070 0.000 0.784 27 P CB 0.880 32.607 31.700 0.044 0.000 0.923 28 V N 1.767 121.739 119.914 0.097 0.000 2.307 28 V HA -0.104 4.016 4.120 0.000 0.000 0.245 28 V C 1.252 177.420 176.094 0.124 0.000 1.045 28 V CA 1.503 63.866 62.300 0.105 0.000 1.024 28 V CB -0.370 31.504 31.823 0.085 0.000 0.651 28 V HN 0.365 nan 8.190 nan 0.000 0.449 29 V N -0.875 119.111 119.914 0.121 0.000 2.962 29 V HA 0.582 4.702 4.120 0.000 0.000 0.313 29 V C -0.887 175.299 176.094 0.154 0.000 1.099 29 V CA -0.598 61.786 62.300 0.141 0.000 0.971 29 V CB 2.491 34.384 31.823 0.116 0.000 1.028 29 V HN -0.002 nan 8.190 nan 0.000 0.430 30 V N 3.257 123.298 119.914 0.212 0.000 2.540 30 V HA 0.722 4.842 4.120 0.000 0.000 0.302 30 V C 0.311 176.597 176.094 0.320 0.000 1.035 30 V CA 0.077 62.507 62.300 0.216 0.000 0.873 30 V CB 2.349 34.283 31.823 0.185 0.000 0.992 30 V HN 1.153 nan 8.190 nan 0.000 0.428 31 T N 2.644 117.350 114.554 0.253 0.000 2.862 31 T HA 0.337 4.687 4.350 0.000 0.000 0.276 31 T C 1.079 175.999 174.700 0.366 0.000 0.974 31 T CA -0.211 62.074 62.100 0.307 0.000 0.966 31 T CB 1.201 70.178 68.868 0.182 0.000 1.072 31 T HN 0.689 nan 8.240 nan 0.000 0.538 32 K N 0.057 120.732 120.400 0.458 0.000 2.063 32 K HA -0.183 4.137 4.320 0.000 0.000 0.208 32 K C 2.196 178.877 176.600 0.135 0.000 1.048 32 K CA 1.624 58.103 56.287 0.320 0.000 0.928 32 K CB -0.181 32.522 32.500 0.338 0.000 0.713 32 K HN 0.807 nan 8.250 nan 0.000 0.442 33 E N 0.508 120.784 120.200 0.126 0.000 2.031 33 E HA -0.215 4.135 4.350 0.000 0.000 0.193 33 E C 1.488 178.120 176.600 0.053 0.000 0.994 33 E CA 1.700 58.145 56.400 0.075 0.000 0.800 33 E CB 0.030 29.773 29.700 0.072 0.000 0.752 33 E HN 0.316 nan 8.360 nan 0.000 0.447 34 D N 0.688 121.128 120.400 0.065 0.000 2.106 34 D HA -0.203 4.438 4.640 0.000 0.000 0.191 34 D C 2.196 178.501 176.300 0.009 0.000 0.997 34 D CA 0.979 55.002 54.000 0.039 0.000 0.834 34 D CB -0.492 40.343 40.800 0.057 0.000 0.956 34 D HN 0.238 nan 8.370 nan 0.000 0.448 35 L N 0.644 121.871 121.223 0.006 0.000 2.046 35 L HA -0.177 4.164 4.340 0.000 0.000 0.208 35 L C 2.596 179.440 176.870 -0.044 0.000 1.077 35 L CA 1.294 56.103 54.840 -0.052 0.000 0.747 35 L CB -0.671 41.309 42.059 -0.131 0.000 0.896 35 L HN 0.051 nan 8.230 nan 0.000 0.432 36 T N -1.314 113.227 114.554 -0.022 0.000 2.652 36 T HA -0.308 4.042 4.350 0.000 0.000 0.267 36 T C 1.813 176.506 174.700 -0.012 0.000 1.039 36 T CA 1.682 63.773 62.100 -0.014 0.000 1.153 36 T CB -0.236 68.635 68.868 0.004 0.000 0.863 36 T HN 0.197 nan 8.240 nan 0.000 0.428 37 Q N 1.140 120.935 119.800 -0.007 0.000 2.096 37 Q HA -0.057 4.283 4.340 0.000 0.000 0.204 37 Q C 2.319 178.306 176.000 -0.023 0.000 0.982 37 Q CA 1.638 57.435 55.803 -0.010 0.000 0.850 37 Q CB -0.248 28.487 28.738 -0.005 0.000 0.901 37 Q HN 0.457 nan 8.270 nan 0.000 0.422 38 R N -0.618 119.861 120.500 -0.035 0.000 2.073 38 R HA -0.082 4.259 4.340 0.000 0.000 0.234 38 R C 2.441 178.713 176.300 -0.047 0.000 1.134 38 R CA 1.499 57.566 56.100 -0.055 0.000 0.952 38 R CB -0.508 29.741 30.300 -0.084 0.000 0.850 38 R HN 0.286 nan 8.270 nan 0.000 0.433 39 L N -0.018 121.186 121.223 -0.032 0.000 2.079 39 L HA -0.220 4.120 4.340 0.000 0.000 0.210 39 L C 2.330 179.197 176.870 -0.005 0.000 1.081 39 L CA 1.407 56.243 54.840 -0.006 0.000 0.752 39 L CB -0.545 41.519 42.059 0.008 0.000 0.896 39 L HN 0.263 nan 8.230 nan 0.000 0.433 40 T N -1.073 113.473 114.554 -0.012 0.000 2.732 40 T HA -0.146 4.204 4.350 0.000 0.000 0.261 40 T C 1.728 176.420 174.700 -0.014 0.000 1.040 40 T CA 1.132 63.226 62.100 -0.010 0.000 1.145 40 T CB -0.104 68.758 68.868 -0.010 0.000 0.866 40 T HN 0.361 nan 8.240 nan 0.000 0.427 41 E N 1.269 121.457 120.200 -0.021 0.000 2.160 41 E HA -0.083 4.268 4.350 0.000 0.000 0.195 41 E C 2.130 178.712 176.600 -0.030 0.000 0.991 41 E CA 0.968 57.353 56.400 -0.026 0.000 0.810 41 E CB -0.157 29.523 29.700 -0.033 0.000 0.742 41 E HN 0.430 nan 8.360 nan 0.000 0.466 42 A N 0.288 123.088 122.820 -0.033 0.000 2.239 42 A HA 0.173 4.494 4.320 0.000 0.000 0.209 42 A C 1.788 179.363 177.584 -0.016 0.000 1.171 42 A CA 0.807 52.823 52.037 -0.035 0.000 0.768 42 A CB -0.618 18.354 19.000 -0.046 0.000 0.790 42 A HN 0.349 nan 8.150 nan 0.000 0.478 43 G N -1.569 107.226 108.800 -0.009 0.000 2.180 43 G HA2 -0.333 3.627 3.960 0.000 0.000 0.263 43 G HA3 -0.333 3.627 3.960 0.000 0.000 0.263 43 G C 0.471 175.378 174.900 0.013 0.000 0.989 43 G CA 0.533 45.632 45.100 -0.001 0.000 0.692 43 G HN 1.168 nan 8.290 nan 0.000 0.526 44 C N 1.187 120.502 119.300 0.025 0.000 2.482 44 C HA 0.661 5.121 4.460 0.000 0.000 0.378 44 C C 2.002 177.007 174.990 0.025 0.000 1.284 44 C CA 0.584 59.634 59.018 0.053 0.000 1.826 44 C CB 0.128 27.934 27.740 0.110 0.000 2.473 44 C HN 0.767 nan 8.230 nan 0.000 0.562 45 G N 4.543 113.349 108.800 0.010 0.000 2.777 45 G HA2 0.069 4.029 3.960 0.000 0.000 0.211 45 G HA3 0.069 4.029 3.960 0.000 0.000 0.211 45 G C 0.809 175.687 174.900 -0.036 0.000 1.149 45 G CA -0.243 44.849 45.100 -0.013 0.000 0.785 45 G HN 0.766 nan 8.290 nan 0.000 0.536 46 R N 0.996 121.463 120.500 -0.055 0.000 2.587 46 R HA 0.009 4.349 4.340 0.000 0.000 0.268 46 R C -0.045 176.192 176.300 -0.104 0.000 0.978 46 R CA 0.095 56.117 56.100 -0.130 0.000 1.097 46 R CB 0.152 30.317 30.300 -0.226 0.000 0.917 46 R HN 0.238 nan 8.270 nan 0.000 0.414 47 D N 4.404 124.733 120.400 -0.119 0.000 2.472 47 D HA -0.000 4.640 4.640 0.000 0.000 0.248 47 D C -1.639 174.609 176.300 -0.086 0.000 1.174 47 D CA -1.210 52.738 54.000 -0.086 0.000 0.883 47 D CB 1.043 41.794 40.800 -0.081 0.000 1.149 47 D HN 0.238 nan 8.370 nan 0.000 0.488 48 P HA -0.157 nan 4.420 nan 0.000 0.214 48 P C 0.788 178.044 177.300 -0.073 0.000 1.163 48 P CA 0.973 64.037 63.100 -0.061 0.000 0.889 48 P CB 0.166 31.842 31.700 -0.039 0.000 0.790 49 D N -1.056 119.320 120.400 -0.041 0.000 2.133 49 D HA -0.156 4.484 4.640 0.000 0.000 0.195 49 D C 2.131 178.409 176.300 -0.037 0.000 0.997 49 D CA 1.552 55.542 54.000 -0.017 0.000 0.840 49 D CB -0.816 39.992 40.800 0.013 0.000 0.947 49 D HN 0.137 nan 8.370 nan 0.000 0.452 50 S N -0.142 115.519 115.700 -0.065 0.000 2.357 50 S HA -0.046 4.424 4.470 0.000 0.000 0.221 50 S C 2.043 176.569 174.600 -0.123 0.000 1.031 50 S CA 1.360 59.504 58.200 -0.093 0.000 0.982 50 S CB -0.113 63.008 63.200 -0.132 0.000 0.853 50 S HN 0.223 nan 8.310 nan 0.000 0.458 51 A N 1.373 124.100 122.820 -0.154 0.000 1.933 51 A HA 0.062 4.382 4.320 0.000 0.000 0.218 51 A C 2.124 179.748 177.584 0.067 0.000 1.175 51 A CA 1.400 53.378 52.037 -0.098 0.000 0.628 51 A CB -0.756 18.219 19.000 -0.042 0.000 0.814 51 A HN 0.631 nan 8.150 nan 0.000 0.444 52 I N -0.719 119.808 120.570 -0.070 0.000 2.179 52 I HA -0.273 3.897 4.170 0.000 0.000 0.242 52 I C 2.677 178.746 176.117 -0.080 0.000 1.088 52 I CA 1.690 62.870 61.300 -0.200 0.000 1.357 52 I CB -0.373 37.340 38.000 -0.479 0.000 1.051 52 I HN 0.443 nan 8.210 nan 0.000 0.409 53 R N 1.256 121.749 120.500 -0.012 0.000 2.113 53 R HA -0.299 4.041 4.340 0.000 0.000 0.244 53 R C 2.168 178.523 176.300 0.091 0.000 1.142 53 R CA 2.448 58.582 56.100 0.056 0.000 0.953 53 R CB -0.291 30.033 30.300 0.041 0.000 0.860 53 R HN 0.261 nan 8.270 nan 0.000 0.438 54 E N 0.486 120.756 120.200 0.117 0.000 2.072 54 E HA -0.086 4.265 4.350 0.000 0.000 0.190 54 E C 2.112 178.872 176.600 0.268 0.000 0.982 54 E CA 1.170 57.695 56.400 0.209 0.000 0.803 54 E CB -0.178 29.694 29.700 0.286 0.000 0.755 54 E HN 0.473 nan 8.360 nan 0.000 0.453 55 L N 0.079 121.467 121.223 0.274 0.000 2.083 55 L HA -0.119 4.221 4.340 0.000 0.000 0.209 55 L C 2.798 179.797 176.870 0.215 0.000 1.083 55 L CA 1.203 56.198 54.840 0.258 0.000 0.752 55 L CB -0.387 41.788 42.059 0.192 0.000 0.899 55 L HN 0.133 nan 8.230 nan 0.000 0.433 56 R N 0.207 120.795 120.500 0.146 0.000 2.070 56 R HA -0.189 4.152 4.340 0.000 0.000 0.233 56 R C 2.507 178.879 176.300 0.120 0.000 1.137 56 R CA 1.566 57.755 56.100 0.148 0.000 0.945 56 R CB -0.169 30.234 30.300 0.172 0.000 0.845 56 R HN 0.222 nan 8.270 nan 0.000 0.430 57 R N 0.958 121.529 120.500 0.118 0.000 2.091 57 R HA -0.134 4.206 4.340 0.000 0.000 0.238 57 R C 2.273 178.616 176.300 0.072 0.000 1.136 57 R CA 1.999 58.154 56.100 0.091 0.000 0.959 57 R CB -0.321 30.037 30.300 0.097 0.000 0.856 57 R HN 0.455 nan 8.270 nan 0.000 0.437 58 I N -4.017 116.614 120.570 0.103 0.000 3.578 58 I HA 0.301 4.471 4.170 0.000 0.000 0.295 58 I C 0.866 176.940 176.117 -0.071 0.000 1.280 58 I CA 0.884 62.221 61.300 0.063 0.000 1.347 58 I CB 0.641 38.734 38.000 0.156 0.000 1.051 58 I HN 0.309 nan 8.210 nan 0.000 0.460 59 G N 0.511 109.282 108.800 -0.048 0.000 2.154 59 G HA2 -0.251 3.709 3.960 0.000 0.000 0.186 59 G HA3 -0.251 3.709 3.960 0.000 0.000 0.186 59 G C 0.147 174.898 174.900 -0.249 0.000 1.000 59 G CA 0.061 45.064 45.100 -0.163 0.000 0.664 59 G HN 0.572 nan 8.290 nan 0.000 0.513 60 W N 0.227 121.528 121.300 0.001 0.000 2.576 60 W HA 0.559 5.220 4.660 0.000 0.000 0.270 60 W C 1.302 177.851 176.519 0.050 0.000 1.255 60 W CA 0.232 57.570 57.345 -0.011 0.000 1.314 60 W CB 0.325 29.833 29.460 0.080 0.000 1.101 60 W HN 0.123 nan 8.180 nan 0.000 0.595 61 L N 0.702 122.097 121.223 0.288 0.000 2.341 61 L HA 0.492 4.832 4.340 0.000 0.000 0.278 61 L C -0.629 176.394 176.870 0.256 0.000 1.005 61 L CA -1.042 53.964 54.840 0.277 0.000 0.818 61 L CB 1.879 44.041 42.059 0.172 0.000 1.259 61 L HN -0.482 nan 8.230 nan 0.000 0.418 62 V N 2.509 122.586 119.914 0.272 0.000 2.448 62 V HA 0.242 4.362 4.120 0.000 0.000 0.295 62 V C 0.030 176.278 176.094 0.257 0.000 1.025 62 V CA -0.649 61.782 62.300 0.219 0.000 0.859 62 V CB 1.648 33.528 31.823 0.095 0.000 0.988 62 V HN 0.755 nan 8.190 nan 0.000 0.431 63 Q N 3.233 123.151 119.800 0.196 0.000 2.286 63 Q HA 0.294 4.634 4.340 0.000 0.000 0.290 63 Q C -0.857 175.041 176.000 -0.170 0.000 1.049 63 Q CA 0.341 56.075 55.803 -0.114 0.000 0.923 63 Q CB 0.551 29.244 28.738 -0.076 0.000 1.183 63 Q HN 0.609 nan 8.270 nan 0.000 0.383 64 L N 5.170 126.213 121.223 -0.300 0.000 2.365 64 L HA 0.350 4.690 4.340 0.000 0.000 0.267 64 L C -1.620 175.064 176.870 -0.310 0.000 1.033 64 L CA -2.217 52.471 54.840 -0.254 0.000 0.802 64 L CB 0.756 42.704 42.059 -0.185 0.000 1.267 64 L HN 0.603 nan 8.230 nan 0.000 0.457 65 P HA -0.105 nan 4.420 nan 0.000 0.216 65 P C 0.005 177.154 177.300 -0.251 0.000 1.150 65 P CA 0.842 63.727 63.100 -0.358 0.000 0.837 65 P CB 0.102 31.451 31.700 -0.585 0.000 0.786 66 V N 0.939 120.709 119.914 -0.240 0.000 2.530 66 V HA 0.065 4.185 4.120 0.000 0.000 0.282 66 V C 0.801 176.759 176.094 -0.226 0.000 1.048 66 V CA -1.019 61.158 62.300 -0.204 0.000 0.997 66 V CB 0.590 32.330 31.823 -0.137 0.000 0.987 66 V HN -0.005 nan 8.190 nan 0.000 0.477 67 K N 3.352 123.638 120.400 -0.189 0.000 2.524 67 K HA 0.220 4.540 4.320 0.000 0.000 0.279 67 K C 1.058 177.523 176.600 -0.225 0.000 0.993 67 K CA 1.047 57.216 56.287 -0.197 0.000 1.030 67 K CB 0.031 32.464 32.500 -0.112 0.000 0.891 67 K HN 1.173 nan 8.250 nan 0.000 0.488 68 G N 2.493 111.071 108.800 -0.369 0.000 2.198 68 G HA2 -0.244 3.716 3.960 0.000 0.000 0.257 68 G HA3 -0.244 3.716 3.960 0.000 0.000 0.257 68 G C -0.158 174.478 174.900 -0.441 0.000 1.042 68 G CA 0.557 45.449 45.100 -0.345 0.000 0.791 68 G HN 0.875 nan 8.290 nan 0.000 0.502 69 T N -3.090 110.972 114.554 -0.821 0.000 2.909 69 T HA 0.756 5.106 4.350 0.000 0.000 0.299 69 T C -0.616 173.704 174.700 -0.632 0.000 1.073 69 T CA -0.972 60.883 62.100 -0.408 0.000 0.999 69 T CB 2.504 71.276 68.868 -0.161 0.000 1.098 69 T HN 0.619 nan 8.240 nan 0.000 0.477 70 W N 0.091 121.425 121.300 0.056 0.000 3.107 70 W HA 0.670 5.330 4.660 -0.000 0.000 0.331 70 W C -0.623 175.949 176.519 0.088 0.000 1.204 70 W CA -1.454 55.933 57.345 0.070 0.000 1.184 70 W CB 2.515 32.033 29.460 0.095 0.000 1.421 70 W HN 1.044 nan 8.180 nan 0.000 0.544 71 A N 1.952 124.953 122.820 0.300 0.000 2.305 71 A HA 0.634 4.954 4.320 0.000 0.000 0.322 71 A C -1.478 176.290 177.584 0.307 0.000 1.187 71 A CA -0.482 51.700 52.037 0.242 0.000 0.825 71 A CB 0.817 19.897 19.000 0.134 0.000 1.164 71 A HN 0.434 nan 8.150 nan 0.000 0.498 72 F N 4.250 124.293 119.950 0.156 0.000 2.404 72 F HA 0.526 5.053 4.527 0.000 0.000 0.345 72 F C -0.307 175.586 175.800 0.154 0.000 1.110 72 F CA -1.256 56.844 58.000 0.166 0.000 1.130 72 F CB 0.669 39.751 39.000 0.137 0.000 1.129 72 F HN 0.367 nan 8.300 nan 0.000 0.500 73 I N 8.692 128.976 120.570 -0.476 0.000 2.297 73 I HA 0.242 4.412 4.170 0.000 0.000 0.291 73 I C -2.189 173.466 176.117 -0.770 0.000 1.033 73 I CA -2.435 58.593 61.300 -0.453 0.000 1.253 73 I CB 0.523 38.340 38.000 -0.305 0.000 1.396 73 I HN 0.394 nan 8.210 nan 0.000 0.476 74 P HA 0.207 nan 4.420 nan 0.000 0.269 74 P C -2.636 174.669 177.300 0.008 0.000 1.215 74 P CA -1.423 61.533 63.100 -0.241 0.000 0.780 74 P CB -0.370 31.353 31.700 0.038 0.000 0.898 75 P HA 0.036 nan 4.420 nan 0.000 0.266 75 P C 1.116 178.478 177.300 0.103 0.000 1.195 75 P CA 1.324 64.605 63.100 0.302 0.000 0.768 75 P CB -0.180 31.708 31.700 0.312 0.000 0.838 76 G N 0.726 109.551 108.800 0.041 0.000 2.199 76 G HA2 -0.183 3.777 3.960 0.000 0.000 0.254 76 G HA3 -0.183 3.777 3.960 0.000 0.000 0.254 76 G C -0.048 174.831 174.900 -0.034 0.000 0.982 76 G CA -0.192 44.910 45.100 0.004 0.000 0.632 76 G HN 0.547 nan 8.290 nan 0.000 0.529 77 E N -0.479 119.680 120.200 -0.068 0.000 2.212 77 E HA 0.692 5.042 4.350 0.000 0.000 0.268 77 E C 0.861 177.381 176.600 -0.134 0.000 0.902 77 E CA -0.109 56.242 56.400 -0.082 0.000 0.779 77 E CB 1.626 31.287 29.700 -0.064 0.000 1.172 77 E HN 0.450 nan 8.360 nan 0.000 0.409 78 A N 1.271 124.025 122.820 -0.110 0.000 2.072 78 A HA 0.429 4.749 4.320 0.000 0.000 0.216 78 A C 0.718 178.233 177.584 -0.114 0.000 1.156 78 A CA 1.225 53.188 52.037 -0.123 0.000 0.701 78 A CB 0.259 19.205 19.000 -0.089 0.000 0.816 78 A HN 0.546 nan 8.150 nan 0.000 0.458 79 A N -1.184 121.581 122.820 -0.092 0.000 2.610 79 A HA 0.669 4.989 4.320 0.000 0.000 0.291 79 A C -1.279 176.271 177.584 -0.056 0.000 1.086 79 A CA -0.539 51.456 52.037 -0.071 0.000 0.677 79 A CB 0.536 19.504 19.000 -0.054 0.000 1.278 79 A HN 0.210 nan 8.150 nan 0.000 0.414 80 I N 1.451 121.997 120.570 -0.040 0.000 2.441 80 I HA 0.417 4.587 4.170 0.000 0.000 0.295 80 I C 0.310 176.415 176.117 -0.020 0.000 0.994 80 I CA -0.533 60.754 61.300 -0.022 0.000 1.144 80 I CB 2.275 40.273 38.000 -0.004 0.000 1.314 80 I HN 0.604 nan 8.210 nan 0.000 0.445 81 S N 3.351 119.041 115.700 -0.016 0.000 2.423 81 S HA 0.556 5.026 4.470 0.000 0.000 0.317 81 S C -0.753 173.833 174.600 -0.024 0.000 1.065 81 S CA -0.602 57.584 58.200 -0.023 0.000 1.111 81 S CB 0.843 64.032 63.200 -0.019 0.000 0.968 81 S HN 0.622 nan 8.310 nan 0.000 0.474 82 D N 2.956 123.330 120.400 -0.043 0.000 2.419 82 D HA 0.276 4.916 4.640 0.000 0.000 0.219 82 D C -2.253 173.978 176.300 -0.116 0.000 1.349 82 D CA -1.532 52.434 54.000 -0.056 0.000 0.964 82 D CB 1.942 42.742 40.800 0.001 0.000 1.463 82 D HN 0.255 nan 8.370 nan 0.000 0.573 83 P HA -0.049 nan 4.420 nan 0.000 0.226 83 P C 0.371 177.504 177.300 -0.279 0.000 1.153 83 P CA 0.636 63.522 63.100 -0.356 0.000 0.777 83 P CB 0.182 31.514 31.700 -0.613 0.000 0.794 84 Y N -1.167 119.154 120.300 0.036 0.000 2.636 84 Y HA 0.285 4.835 4.550 0.000 0.000 0.260 84 Y C 2.148 178.051 175.900 0.005 0.000 1.177 84 Y CA -0.780 57.335 58.100 0.024 0.000 1.209 84 Y CB -1.002 37.486 38.460 0.046 0.000 1.166 84 Y HN -0.210 nan 8.280 nan 0.000 0.531 85 L N 0.699 121.976 121.223 0.090 0.000 2.081 85 L HA -0.192 4.148 4.340 0.000 0.000 0.212 85 L C -0.464 176.405 176.870 -0.003 0.000 1.080 85 L CA 1.479 56.346 54.840 0.044 0.000 0.754 85 L CB -1.194 40.868 42.059 0.005 0.000 0.893 85 L HN 0.180 nan 8.230 nan 0.000 0.433 86 P HA -0.185 nan 4.420 nan 0.000 0.216 86 P C 1.776 179.050 177.300 -0.043 0.000 1.150 86 P CA 1.390 64.402 63.100 -0.148 0.000 0.837 86 P CB 0.092 31.668 31.700 -0.207 0.000 0.786 87 L N -1.235 119.982 121.223 -0.009 0.000 2.131 87 L HA -0.052 4.288 4.340 0.000 0.000 0.206 87 L C 2.572 179.537 176.870 0.159 0.000 1.087 87 L CA 1.212 56.015 54.840 -0.061 0.000 0.767 87 L CB -0.590 41.279 42.059 -0.317 0.000 0.917 87 L HN -0.119 nan 8.230 nan 0.000 0.441 88 R N -0.594 120.001 120.500 0.158 0.000 2.120 88 R HA -0.138 4.202 4.340 0.000 0.000 0.234 88 R C 2.521 178.911 176.300 0.150 0.000 1.123 88 R CA 1.345 57.545 56.100 0.166 0.000 0.975 88 R CB -0.537 29.842 30.300 0.132 0.000 0.866 88 R HN 0.229 nan 8.270 nan 0.000 0.446 89 S N 0.452 116.217 115.700 0.109 0.000 2.374 89 S HA -0.194 4.276 4.470 0.000 0.000 0.227 89 S C 1.503 176.206 174.600 0.172 0.000 1.037 89 S CA 1.194 59.440 58.200 0.077 0.000 1.024 89 S CB -0.212 62.971 63.200 -0.028 0.000 0.861 89 S HN 0.544 nan 8.310 nan 0.000 0.456 90 W N 1.897 123.198 121.300 0.003 0.000 2.379 90 W HA 0.091 4.751 4.660 -0.000 0.000 0.307 90 W C 1.853 178.436 176.519 0.107 0.000 1.200 90 W CA 0.791 58.164 57.345 0.046 0.000 1.297 90 W CB -1.090 28.401 29.460 0.051 0.000 1.140 90 W HN 0.323 nan 8.180 nan 0.000 0.507 91 L N 0.886 122.271 121.223 0.271 0.000 2.127 91 L HA -0.212 4.128 4.340 0.000 0.000 0.211 91 L C 2.620 179.542 176.870 0.086 0.000 1.089 91 L CA 1.463 56.354 54.840 0.085 0.000 0.757 91 L CB -1.269 40.835 42.059 0.075 0.000 0.899 91 L HN -0.004 nan 8.230 nan 0.000 0.434 92 A N -0.308 122.586 122.820 0.123 0.000 1.972 92 A HA -0.143 4.177 4.320 0.000 0.000 0.219 92 A C 2.328 179.975 177.584 0.105 0.000 1.169 92 A CA 1.236 53.334 52.037 0.102 0.000 0.635 92 A CB -0.249 18.813 19.000 0.105 0.000 0.810 92 A HN 0.287 nan 8.150 nan 0.000 0.446 93 R N -0.991 119.595 120.500 0.143 0.000 2.223 93 R HA 0.084 4.424 4.340 0.000 0.000 0.198 93 R C -0.576 175.808 176.300 0.141 0.000 0.984 93 R CA 0.626 56.810 56.100 0.139 0.000 1.018 93 R CB -0.015 30.374 30.300 0.148 0.000 0.945 93 R HN 0.452 nan 8.270 nan 0.000 0.479 94 D N 0.760 121.247 120.400 0.145 0.000 2.323 94 D HA 0.014 4.654 4.640 0.000 0.000 0.242 94 D C 0.847 177.114 176.300 -0.055 0.000 1.347 94 D CA -0.142 53.899 54.000 0.068 0.000 0.988 94 D CB 0.982 41.871 40.800 0.148 0.000 1.314 94 D HN 0.036 nan 8.370 nan 0.000 0.564 95 Q N 2.122 121.894 119.800 -0.046 0.000 2.364 95 Q HA -0.103 4.238 4.340 0.000 0.000 0.209 95 Q C -0.149 175.758 176.000 -0.155 0.000 0.977 95 Q CA 1.167 56.916 55.803 -0.090 0.000 0.885 95 Q CB -0.264 28.443 28.738 -0.053 0.000 0.941 95 Q HN 0.311 nan 8.270 nan 0.000 0.464 96 N N 0.351 118.968 118.700 -0.139 0.000 2.279 96 N HA 0.289 5.029 4.740 0.000 0.000 0.226 96 N C 1.015 176.387 175.510 -0.229 0.000 1.126 96 N CA 0.293 53.251 53.050 -0.154 0.000 0.846 96 N CB 0.608 39.050 38.487 -0.075 0.000 1.050 96 N HN 0.331 nan 8.380 nan 0.000 0.502 97 A N 1.037 123.612 122.820 -0.407 0.000 1.940 97 A HA -0.121 4.199 4.320 0.000 0.000 0.221 97 A C 2.113 179.362 177.584 -0.560 0.000 1.190 97 A CA 1.912 53.502 52.037 -0.745 0.000 0.647 97 A CB -1.035 17.039 19.000 -1.543 0.000 0.821 97 A HN 0.435 nan 8.150 nan 0.000 0.457 98 G N -2.144 106.347 108.800 -0.516 0.000 2.148 98 G HA2 -0.263 3.697 3.960 0.000 0.000 0.254 98 G HA3 -0.263 3.697 3.960 0.000 0.000 0.254 98 G C 0.150 174.930 174.900 -0.200 0.000 0.981 98 G CA 0.378 45.300 45.100 -0.297 0.000 0.670 98 G HN 1.441 nan 8.290 nan 0.000 0.528 99 F N -0.573 119.245 119.950 -0.220 0.000 2.403 99 F HA 0.830 5.357 4.527 0.000 0.000 0.320 99 F C 0.418 176.284 175.800 0.109 0.000 1.176 99 F CA -1.444 56.539 58.000 -0.028 0.000 1.206 99 F CB 0.640 39.621 39.000 -0.031 0.000 1.235 99 F HN 0.057 nan 8.300 nan 0.000 0.565 100 M N 2.871 122.774 119.600 0.506 0.000 2.393 100 M HA 0.371 4.851 4.480 0.000 0.000 0.299 100 M C -1.072 175.468 176.300 0.400 0.000 1.103 100 M CA -0.701 54.818 55.300 0.365 0.000 0.910 100 M CB 2.347 35.137 32.600 0.316 0.000 1.659 100 M HN 0.570 nan 8.290 nan 0.000 0.445 101 L N 2.453 123.826 121.223 0.250 0.000 2.525 101 L HA 0.290 4.630 4.340 0.000 0.000 0.278 101 L C 0.383 177.392 176.870 0.231 0.000 1.218 101 L CA 0.045 54.982 54.840 0.162 0.000 0.878 101 L CB 0.141 42.194 42.059 -0.010 0.000 1.127 101 L HN 0.889 nan 8.230 nan 0.000 0.492 102 A N 2.297 125.270 122.820 0.255 0.000 2.486 102 A HA 0.867 5.188 4.320 0.000 0.000 0.277 102 A C 0.513 178.270 177.584 0.287 0.000 1.282 102 A CA 0.012 52.228 52.037 0.297 0.000 0.784 102 A CB 0.521 19.738 19.000 0.362 0.000 1.350 102 A HN 0.910 nan 8.150 nan 0.000 0.454 103 G N -0.485 108.518 108.800 0.339 0.000 2.661 103 G HA2 -0.007 3.953 3.960 0.000 0.000 0.327 103 G HA3 -0.007 3.953 3.960 0.000 0.000 0.327 103 G C 1.467 176.616 174.900 0.416 0.000 1.320 103 G CA 2.291 47.659 45.100 0.447 0.000 0.997 103 G HN 2.214 nan 8.290 nan 0.000 0.543 104 A N -1.326 121.547 122.820 0.088 0.000 1.940 104 A HA 0.091 4.411 4.320 0.000 0.000 0.219 104 A C 2.798 180.494 177.584 0.186 0.000 1.176 104 A CA 3.064 55.106 52.037 0.008 0.000 0.631 104 A CB -0.737 18.091 19.000 -0.285 0.000 0.814 104 A HN 1.176 nan 8.150 nan 0.000 0.446 105 S N -0.448 115.372 115.700 0.201 0.000 2.368 105 S HA 0.025 4.495 4.470 0.000 0.000 0.224 105 S C 2.336 177.154 174.600 0.363 0.000 1.029 105 S CA 1.075 59.450 58.200 0.292 0.000 0.988 105 S CB -0.421 62.954 63.200 0.292 0.000 0.838 105 S HN 0.797 nan 8.310 nan 0.000 0.462 106 A N 1.655 124.677 122.820 0.336 0.000 1.877 106 A HA 0.099 4.420 4.320 0.000 0.000 0.216 106 A C 2.357 180.169 177.584 0.379 0.000 1.186 106 A CA 1.737 53.999 52.037 0.375 0.000 0.620 106 A CB -1.148 18.053 19.000 0.336 0.000 0.822 106 A HN 0.508 nan 8.150 nan 0.000 0.443 107 A N -1.030 122.017 122.820 0.378 0.000 1.902 107 A HA -0.200 4.120 4.320 0.000 0.000 0.217 107 A C 2.126 179.866 177.584 0.259 0.000 1.181 107 A CA 1.434 53.706 52.037 0.392 0.000 0.623 107 A CB -1.002 18.296 19.000 0.497 0.000 0.818 107 A HN 0.889 nan 8.150 nan 0.000 0.443 108 W N 0.388 121.722 121.300 0.056 0.000 2.333 108 W HA -0.229 4.431 4.660 0.000 0.000 0.316 108 W C 2.000 178.437 176.519 -0.136 0.000 1.215 108 W CA 2.055 59.347 57.345 -0.089 0.000 1.278 108 W CB -0.588 28.761 29.460 -0.186 0.000 1.154 108 W HN 0.547 nan 8.180 nan 0.000 0.486 109 H N 0.631 119.699 119.070 -0.003 0.000 2.457 109 H HA -0.051 4.505 4.556 0.000 0.000 0.294 109 H C 2.334 177.686 175.328 0.041 0.000 1.064 109 H CA 1.576 57.595 56.048 -0.048 0.000 1.330 109 H CB -0.524 29.310 29.762 0.119 0.000 1.395 109 H HN 0.292 nan 8.280 nan 0.000 0.541 110 L N -0.623 120.641 121.223 0.068 0.000 2.395 110 L HA 0.046 4.386 4.340 0.000 0.000 0.218 110 L C 1.591 177.972 176.870 -0.815 0.000 1.130 110 L CA 0.817 55.437 54.840 -0.367 0.000 0.826 110 L CB 0.189 41.995 42.059 -0.422 0.000 0.941 110 L HN 0.429 nan 8.230 nan 0.000 0.451 111 G N -1.539 106.862 108.800 -0.664 0.000 2.154 111 G HA2 -0.283 3.677 3.960 0.000 0.000 0.186 111 G HA3 -0.283 3.677 3.960 0.000 0.000 0.186 111 G C 0.313 174.979 174.900 -0.391 0.000 1.000 111 G CA -0.222 44.554 45.100 -0.541 0.000 0.664 111 G HN 0.400 nan 8.290 nan 0.000 0.513 112 Y N 0.190 120.473 120.300 -0.028 0.000 2.468 112 Y HA 0.586 5.136 4.550 0.000 0.000 0.268 112 Y C 1.166 177.167 175.900 0.169 0.000 1.177 112 Y CA -0.395 57.719 58.100 0.022 0.000 1.265 112 Y CB 0.529 39.043 38.460 0.091 0.000 1.103 112 Y HN 0.158 nan 8.280 nan 0.000 0.522 113 L N -0.120 121.267 121.223 0.273 0.000 2.386 113 L HA 0.326 4.666 4.340 0.000 0.000 0.271 113 L C -0.037 177.039 176.870 0.344 0.000 0.993 113 L CA -0.713 54.359 54.840 0.387 0.000 0.819 113 L CB 1.887 44.204 42.059 0.430 0.000 1.294 113 L HN -0.070 nan 8.230 nan 0.000 0.414 114 D N 0.614 121.226 120.400 0.353 0.000 2.178 114 D HA -0.063 4.577 4.640 0.000 0.000 0.201 114 D C 0.555 177.031 176.300 0.295 0.000 0.980 114 D CA 1.443 55.614 54.000 0.284 0.000 0.842 114 D CB 0.188 41.139 40.800 0.251 0.000 0.948 114 D HN 0.153 nan 8.370 nan 0.000 0.472 115 R N 0.474 121.103 120.500 0.214 0.000 2.514 115 R HA 0.264 4.604 4.340 0.000 0.000 0.301 115 R C -0.702 175.390 176.300 -0.346 0.000 0.962 115 R CA -0.625 55.479 56.100 0.006 0.000 0.882 115 R CB 0.988 31.273 30.300 -0.026 0.000 1.143 115 R HN -0.026 nan 8.270 nan 0.000 0.452 116 Q N 5.119 124.418 119.800 -0.835 0.000 2.255 116 Q HA 0.132 4.472 4.340 0.000 0.000 0.280 116 Q C -1.801 173.708 176.000 -0.818 0.000 1.068 116 Q CA -1.234 53.595 55.803 -1.623 0.000 0.911 116 Q CB 0.612 28.617 28.738 -1.222 0.000 1.157 116 Q HN 0.303 nan 8.270 nan 0.000 0.380 117 P HA 0.071 nan 4.420 nan 0.000 0.272 117 P C -1.267 175.842 177.300 -0.318 0.000 1.223 117 P CA -0.124 62.747 63.100 -0.382 0.000 0.784 117 P CB 0.869 32.407 31.700 -0.269 0.000 0.923 118 D N -0.961 119.312 120.400 -0.212 0.000 2.687 118 D HA 0.606 5.246 4.640 0.000 0.000 0.264 118 D C 0.383 176.616 176.300 -0.111 0.000 1.091 118 D CA -0.469 53.437 54.000 -0.158 0.000 1.123 118 D CB 1.048 41.763 40.800 -0.142 0.000 1.407 118 D HN 0.639 nan 8.370 nan 0.000 0.591 119 G N -0.445 108.305 108.800 -0.084 0.000 2.587 119 G HA2 -0.119 3.841 3.960 0.000 0.000 0.212 119 G HA3 -0.119 3.841 3.960 0.000 0.000 0.212 119 G C -0.728 174.147 174.900 -0.041 0.000 1.327 119 G CA -0.462 44.599 45.100 -0.066 0.000 0.898 119 G HN 0.736 nan 8.290 nan 0.000 0.551 120 R N -0.618 119.859 120.500 -0.037 0.000 2.640 120 R HA 0.331 4.671 4.340 0.000 0.000 0.270 120 R C 0.471 176.786 176.300 0.026 0.000 1.024 120 R CA 0.092 56.187 56.100 -0.008 0.000 1.085 120 R CB 0.218 30.504 30.300 -0.025 0.000 0.963 120 R HN 0.425 nan 8.270 nan 0.000 0.426 121 I N 5.209 125.823 120.570 0.073 0.000 2.436 121 I HA 0.098 4.268 4.170 0.000 0.000 0.289 121 I C -1.743 174.425 176.117 0.085 0.000 1.083 121 I CA -1.899 59.469 61.300 0.113 0.000 1.372 121 I CB 0.576 38.677 38.000 0.168 0.000 1.408 121 I HN 0.313 nan 8.210 nan 0.000 0.516 122 P HA 0.258 nan 4.420 nan 0.000 0.282 122 P C -0.760 176.630 177.300 0.151 0.000 1.262 122 P CA 0.007 63.172 63.100 0.108 0.000 0.773 122 P CB 0.701 32.461 31.700 0.101 0.000 0.879 123 I N -0.041 120.631 120.570 0.170 0.000 2.892 123 I HA 0.701 4.871 4.170 0.000 0.000 0.306 123 I C -1.130 175.184 176.117 0.329 0.000 1.078 123 I CA -1.533 59.915 61.300 0.248 0.000 1.032 123 I CB 2.438 40.561 38.000 0.206 0.000 1.229 123 I HN 0.274 nan 8.210 nan 0.000 0.435 124 W N 5.510 126.947 121.300 0.228 0.000 2.496 124 W HA 0.781 5.441 4.660 0.000 0.000 0.327 124 W C -1.985 174.681 176.519 0.244 0.000 1.086 124 W CA -0.673 56.813 57.345 0.234 0.000 1.222 124 W CB 1.258 30.899 29.460 0.301 0.000 1.304 124 W HN 0.470 nan 8.180 nan 0.000 0.547 125 L N 7.697 128.469 121.223 -0.752 0.000 2.370 125 L HA 0.519 4.859 4.340 0.000 0.000 0.266 125 L C -1.815 174.170 176.870 -1.475 0.000 1.002 125 L CA -2.424 51.910 54.840 -0.843 0.000 0.818 125 L CB 2.539 44.453 42.059 -0.241 0.000 1.325 125 L HN 0.294 nan 8.230 nan 0.000 0.418 126 P HA 0.097 nan 4.420 nan 0.000 0.270 126 P C -2.351 174.778 177.300 -0.285 0.000 1.223 126 P CA -1.184 61.562 63.100 -0.590 0.000 0.785 126 P CB 0.068 31.660 31.700 -0.182 0.000 0.923 127 P HA -0.165 nan 4.420 nan 0.000 0.217 127 P C 1.102 178.380 177.300 -0.036 0.000 1.148 127 P CA 2.153 65.223 63.100 -0.050 0.000 0.828 127 P CB -0.295 31.414 31.700 0.016 0.000 0.783 128 A N -2.120 120.688 122.820 -0.020 0.000 2.267 128 A HA 0.102 4.422 4.320 0.000 0.000 0.213 128 A C 1.086 178.675 177.584 0.008 0.000 1.192 128 A CA 0.098 52.136 52.037 0.001 0.000 0.851 128 A CB -0.492 18.519 19.000 0.019 0.000 0.881 128 A HN -0.017 nan 8.150 nan 0.000 0.494 129 K N 1.525 121.923 120.400 -0.005 0.000 2.312 129 K HA 0.203 4.523 4.320 0.000 0.000 0.287 129 K C 0.259 176.910 176.600 0.084 0.000 1.062 129 K CA -0.383 55.935 56.287 0.051 0.000 0.934 129 K CB 0.171 32.702 32.500 0.052 0.000 1.027 129 K HN 0.361 nan 8.250 nan 0.000 0.478 130 R N 4.342 124.902 120.500 0.100 0.000 2.491 130 R HA 0.137 4.477 4.340 0.000 0.000 0.283 130 R C -0.707 175.630 176.300 0.061 0.000 1.072 130 R CA -0.554 55.581 56.100 0.059 0.000 1.048 130 R CB 0.375 30.698 30.300 0.039 0.000 0.983 130 R HN 0.580 nan 8.270 nan 0.000 0.450 131 L N 7.319 128.507 121.223 -0.059 0.000 2.319 131 L HA 0.360 4.700 4.340 0.000 0.000 0.280 131 L C -2.142 174.523 176.870 -0.343 0.000 1.099 131 L CA -1.791 52.889 54.840 -0.266 0.000 0.828 131 L CB 0.940 42.882 42.059 -0.195 0.000 1.150 131 L HN 0.615 nan 8.230 nan 0.000 0.442 132 P HA 0.076 nan 4.420 nan 0.000 0.269 132 P C -1.093 176.019 177.300 -0.313 0.000 1.209 132 P CA -0.256 62.573 63.100 -0.451 0.000 0.776 132 P CB 0.316 31.611 31.700 -0.676 0.000 0.876 133 D N 1.144 121.425 120.400 -0.198 0.000 2.506 133 D HA 0.203 4.843 4.640 0.000 0.000 0.234 133 D C 1.669 177.881 176.300 -0.146 0.000 1.143 133 D CA 2.007 55.924 54.000 -0.139 0.000 0.871 133 D CB -0.007 40.734 40.800 -0.098 0.000 1.190 133 D HN 0.680 nan 8.370 nan 0.000 0.459 134 G N 1.335 110.079 108.800 -0.093 0.000 2.241 134 G HA2 -0.291 3.669 3.960 0.000 0.000 0.244 134 G HA3 -0.291 3.669 3.960 0.000 0.000 0.244 134 G C 1.048 175.953 174.900 0.009 0.000 0.998 134 G CA 0.234 45.308 45.100 -0.043 0.000 0.621 134 G HN 0.497 nan 8.290 nan 0.000 0.519 135 L N 0.519 121.687 121.223 -0.092 0.000 2.375 135 L HA 0.307 4.648 4.340 0.000 0.000 0.215 135 L C 3.166 180.047 176.870 0.018 0.000 1.108 135 L CA 1.304 56.109 54.840 -0.058 0.000 0.830 135 L CB -0.398 41.490 42.059 -0.285 0.000 0.959 135 L HN 0.430 nan 8.230 nan 0.000 0.457 136 A N -0.552 122.243 122.820 -0.042 0.000 1.940 136 A HA -0.259 4.061 4.320 0.000 0.000 0.219 136 A C 2.442 179.991 177.584 -0.059 0.000 1.176 136 A CA 2.053 54.057 52.037 -0.054 0.000 0.631 136 A CB -0.623 18.338 19.000 -0.065 0.000 0.814 136 A HN 0.384 nan 8.150 nan 0.000 0.446 137 S N -2.211 113.438 115.700 -0.086 0.000 2.507 137 S HA -0.089 4.381 4.470 0.000 0.000 0.235 137 S C 1.323 175.642 174.600 -0.468 0.000 0.988 137 S CA 1.205 59.240 58.200 -0.275 0.000 0.944 137 S CB -0.434 62.544 63.200 -0.370 0.000 0.762 137 S HN 0.637 nan 8.310 nan 0.000 0.526 138 Y N 0.453 120.713 120.300 -0.065 0.000 2.430 138 Y HA 0.386 4.936 4.550 0.000 0.000 0.248 138 Y C 0.582 176.457 175.900 -0.041 0.000 1.108 138 Y CA -0.151 57.917 58.100 -0.053 0.000 1.264 138 Y CB 0.794 39.219 38.460 -0.058 0.000 1.172 138 Y HN 0.261 nan 8.280 nan 0.000 0.520 139 V N -3.025 116.923 119.914 0.057 0.000 3.074 139 V HA 0.767 4.887 4.120 0.000 0.000 0.314 139 V C -0.494 175.608 176.094 0.013 0.000 1.117 139 V CA -1.080 61.241 62.300 0.036 0.000 1.014 139 V CB 1.970 33.805 31.823 0.021 0.000 1.057 139 V HN -0.160 nan 8.190 nan 0.000 0.438 140 S N 1.297 117.016 115.700 0.031 0.000 2.707 140 S HA 0.677 5.147 4.470 0.000 0.000 0.312 140 S C -0.815 173.821 174.600 0.061 0.000 1.116 140 S CA -0.460 57.760 58.200 0.033 0.000 1.078 140 S CB 0.952 64.171 63.200 0.032 0.000 0.997 140 S HN 0.996 nan 8.310 nan 0.000 0.477 141 V N 5.329 125.273 119.914 0.049 0.000 2.432 141 V HA 0.490 4.610 4.120 0.000 0.000 0.275 141 V C 0.308 176.445 176.094 0.072 0.000 1.043 141 V CA -0.620 61.717 62.300 0.061 0.000 0.925 141 V CB 1.345 33.183 31.823 0.025 0.000 0.985 141 V HN 0.663 nan 8.190 nan 0.000 0.466 142 V N 6.784 126.769 119.914 0.118 0.000 2.483 142 V HA 0.537 4.657 4.120 0.000 0.000 0.295 142 V C 0.404 176.555 176.094 0.095 0.000 1.035 142 V CA -0.566 61.818 62.300 0.139 0.000 0.896 142 V CB 1.631 33.590 31.823 0.226 0.000 0.986 142 V HN 0.908 nan 8.190 nan 0.000 0.447 143 R N 6.448 126.971 120.500 0.038 0.000 2.903 143 R HA 0.370 4.710 4.340 0.000 0.000 0.363 143 R C -0.526 175.797 176.300 0.039 0.000 1.161 143 R CA -0.645 55.425 56.100 -0.052 0.000 1.109 143 R CB 0.385 30.628 30.300 -0.095 0.000 1.399 143 R HN 0.571 nan 8.270 nan 0.000 0.587 144 I N 2.580 123.203 120.570 0.090 0.000 2.919 144 I HA -0.051 4.119 4.170 0.000 0.000 0.299 144 I C -1.655 174.395 176.117 -0.113 0.000 1.221 144 I CA -1.610 59.523 61.300 -0.277 0.000 1.424 144 I CB -0.125 37.205 38.000 -1.116 0.000 1.358 144 I HN -0.054 nan 8.210 nan 0.000 0.551 145 P HA -0.018 nan 4.420 nan 0.000 0.261 145 P C -0.202 177.181 177.300 0.139 0.000 1.650 145 P CA -0.089 63.032 63.100 0.036 0.000 0.846 145 P CB -0.200 31.505 31.700 0.009 0.000 1.758 146 W N 1.139 122.613 121.300 0.291 0.000 2.193 146 W HA 0.030 4.690 4.660 0.000 0.000 0.338 146 W C 0.684 177.335 176.519 0.220 0.000 1.310 146 W CA 0.021 57.476 57.345 0.184 0.000 1.243 146 W CB -0.549 28.929 29.460 0.030 0.000 1.165 146 W HN 0.111 nan 8.180 nan 0.000 0.566 147 N N 2.244 121.167 118.700 0.372 0.000 2.374 147 N HA 0.021 4.761 4.740 0.000 0.000 0.269 147 N C 0.965 176.632 175.510 0.261 0.000 1.310 147 N CA 0.501 53.700 53.050 0.248 0.000 0.877 147 N CB 0.864 39.449 38.487 0.164 0.000 1.096 147 N HN 0.442 nan 8.380 nan 0.000 0.484 148 A N 3.080 126.062 122.820 0.271 0.000 2.014 148 A HA -0.042 4.278 4.320 0.000 0.000 0.218 148 A C 2.117 179.818 177.584 0.195 0.000 1.163 148 A CA 1.440 53.668 52.037 0.319 0.000 0.652 148 A CB -0.297 18.856 19.000 0.254 0.000 0.808 148 A HN 0.703 nan 8.150 nan 0.000 0.449 149 A N 0.911 123.806 122.820 0.125 0.000 1.978 149 A HA -0.123 4.197 4.320 0.000 0.000 0.220 149 A C 0.871 178.481 177.584 0.043 0.000 1.170 149 A CA 1.331 53.411 52.037 0.072 0.000 0.636 149 A CB -0.413 18.620 19.000 0.056 0.000 0.810 149 A HN 0.626 nan 8.150 nan 0.000 0.448 150 D N 0.501 120.921 120.400 0.034 0.000 2.638 150 D HA 0.126 4.766 4.640 0.000 0.000 0.245 150 D C 0.514 176.759 176.300 -0.093 0.000 1.176 150 D CA 0.531 54.514 54.000 -0.027 0.000 0.996 150 D CB -0.032 40.748 40.800 -0.034 0.000 1.012 150 D HN 0.363 nan 8.370 nan 0.000 0.515 151 T N -3.087 111.422 114.554 -0.075 0.000 3.081 151 T HA 0.183 4.533 4.350 0.000 0.000 0.250 151 T C 1.928 176.543 174.700 -0.142 0.000 1.100 151 T CA 0.246 62.266 62.100 -0.133 0.000 1.038 151 T CB 0.415 69.261 68.868 -0.036 0.000 0.962 151 T HN 0.246 nan 8.240 nan 0.000 0.516 152 A N 1.736 124.491 122.820 -0.108 0.000 1.933 152 A HA 0.119 4.439 4.320 0.000 0.000 0.218 152 A C 2.048 179.546 177.584 -0.143 0.000 1.175 152 A CA 1.119 53.095 52.037 -0.101 0.000 0.628 152 A CB -0.660 18.297 19.000 -0.073 0.000 0.814 152 A HN 0.444 nan 8.150 nan 0.000 0.444 153 L N -0.569 120.541 121.223 -0.189 0.000 2.418 153 L HA 0.105 4.445 4.340 0.000 0.000 0.218 153 L C 2.176 178.830 176.870 -0.360 0.000 1.125 153 L CA 0.869 55.564 54.840 -0.241 0.000 0.835 153 L CB -0.513 41.406 42.059 -0.233 0.000 0.953 153 L HN 0.342 nan 8.230 nan 0.000 0.454 154 L N -1.118 119.845 121.223 -0.433 0.000 2.162 154 L HA 0.114 4.454 4.340 0.000 0.000 0.205 154 L C 1.468 178.144 176.870 -0.324 0.000 1.086 154 L CA 0.198 54.696 54.840 -0.570 0.000 0.778 154 L CB -0.593 41.022 42.059 -0.739 0.000 0.928 154 L HN 0.153 nan 8.230 nan 0.000 0.446 155 A N 1.123 123.826 122.820 -0.195 0.000 2.448 155 A HA 0.282 4.602 4.320 0.000 0.000 0.239 155 A C -2.103 175.424 177.584 -0.094 0.000 1.080 155 A CA -0.930 51.069 52.037 -0.064 0.000 0.779 155 A CB -0.678 18.311 19.000 -0.018 0.000 1.026 155 A HN -0.000 nan 8.150 nan 0.000 0.499 156 P HA 0.112 nan 4.420 nan 0.000 0.269 156 P C -0.645 176.556 177.300 -0.164 0.000 1.209 156 P CA -0.065 62.925 63.100 -0.184 0.000 0.776 156 P CB 0.374 31.845 31.700 -0.382 0.000 0.876 157 R N 3.629 124.036 120.500 -0.155 0.000 2.502 157 R HA 0.003 4.343 4.340 0.000 0.000 0.292 157 R C -1.347 174.868 176.300 -0.142 0.000 0.998 157 R CA -0.827 55.196 56.100 -0.128 0.000 1.056 157 R CB -0.542 29.691 30.300 -0.110 0.000 0.939 157 R HN 0.417 nan 8.270 nan 0.000 0.411 158 P HA -0.270 nan 4.420 nan 0.000 0.216 158 P C 0.894 178.129 177.300 -0.108 0.000 1.154 158 P CA 1.724 64.761 63.100 -0.105 0.000 0.865 158 P CB 0.178 31.838 31.700 -0.067 0.000 0.789 159 A N -0.966 121.799 122.820 -0.091 0.000 1.940 159 A HA -0.201 4.120 4.320 0.000 0.000 0.219 159 A C 2.149 179.675 177.584 -0.098 0.000 1.176 159 A CA 1.587 53.575 52.037 -0.081 0.000 0.631 159 A CB -1.627 17.334 19.000 -0.065 0.000 0.814 159 A HN 0.190 nan 8.150 nan 0.000 0.446 160 L N -0.288 120.863 121.223 -0.121 0.000 2.027 160 L HA -0.100 4.240 4.340 0.000 0.000 0.206 160 L C 2.308 179.072 176.870 -0.177 0.000 1.074 160 L CA 1.667 56.424 54.840 -0.138 0.000 0.745 160 L CB -0.421 41.547 42.059 -0.150 0.000 0.898 160 L HN 0.402 nan 8.230 nan 0.000 0.433 161 L N -1.367 119.715 121.223 -0.235 0.000 2.013 161 L HA -0.274 4.066 4.340 0.000 0.000 0.212 161 L C 2.470 179.238 176.870 -0.169 0.000 1.073 161 L CA 1.499 56.173 54.840 -0.277 0.000 0.753 161 L CB -0.843 41.015 42.059 -0.334 0.000 0.890 161 L HN 0.170 nan 8.230 nan 0.000 0.432 162 V N -0.124 119.716 119.914 -0.122 0.000 2.287 162 V HA -0.310 3.810 4.120 0.000 0.000 0.248 162 V C 2.667 178.715 176.094 -0.077 0.000 1.053 162 V CA 2.130 64.380 62.300 -0.083 0.000 1.027 162 V CB -0.657 31.127 31.823 -0.065 0.000 0.646 162 V HN 0.442 nan 8.190 nan 0.000 0.447 163 R N 0.646 121.098 120.500 -0.081 0.000 2.127 163 R HA -0.114 4.227 4.340 0.000 0.000 0.238 163 R C 2.066 178.321 176.300 -0.074 0.000 1.134 163 R CA 1.475 57.534 56.100 -0.069 0.000 0.975 163 R CB -0.349 29.912 30.300 -0.065 0.000 0.865 163 R HN 0.298 nan 8.270 nan 0.000 0.447 164 R N 0.790 121.230 120.500 -0.100 0.000 2.310 164 R HA 0.152 4.493 4.340 0.000 0.000 0.202 164 R C -0.036 176.206 176.300 -0.097 0.000 0.933 164 R CA 0.084 56.119 56.100 -0.108 0.000 1.054 164 R CB 0.024 30.229 30.300 -0.158 0.000 0.985 164 R HN 0.155 nan 8.270 nan 0.000 0.489 165 R N -0.194 120.258 120.500 -0.080 0.000 3.651 165 R HA -0.159 4.181 4.340 0.000 0.000 0.292 165 R C -0.460 175.808 176.300 -0.052 0.000 1.161 165 R CA 0.557 56.622 56.100 -0.058 0.000 0.787 165 R CB -2.977 27.295 30.300 -0.047 0.000 1.249 165 R HN 0.221 nan 8.270 nan 0.000 0.476 166 L N 0.193 121.371 121.223 -0.073 0.000 2.331 166 L HA 0.371 4.711 4.340 0.000 0.000 0.275 166 L C 0.759 177.630 176.870 0.002 0.000 1.022 166 L CA -0.951 53.868 54.840 -0.034 0.000 0.812 166 L CB 1.492 43.485 42.059 -0.109 0.000 1.257 166 L HN -0.071 nan 8.230 nan 0.000 0.435 167 D N 0.865 121.318 120.400 0.089 0.000 2.424 167 D HA 0.074 4.714 4.640 0.000 0.000 0.244 167 D C 1.008 177.394 176.300 0.143 0.000 1.134 167 D CA 0.028 54.084 54.000 0.094 0.000 0.881 167 D CB 0.992 41.850 40.800 0.097 0.000 1.191 167 D HN 0.379 nan 8.370 nan 0.000 0.445 168 L N 3.012 124.283 121.223 0.080 0.000 2.275 168 L HA -0.103 4.237 4.340 0.000 0.000 0.215 168 L C 1.560 178.536 176.870 0.177 0.000 1.119 168 L CA 0.391 55.279 54.840 0.081 0.000 0.790 168 L CB -0.044 42.029 42.059 0.024 0.000 0.919 168 L HN 0.455 nan 8.230 nan 0.000 0.443 169 V N -1.659 118.348 119.914 0.154 0.000 3.151 169 V HA 0.190 4.311 4.120 0.000 0.000 0.241 169 V C 1.869 177.991 176.094 0.047 0.000 1.173 169 V CA 0.980 63.340 62.300 0.099 0.000 1.154 169 V CB 0.543 32.387 31.823 0.035 0.000 0.898 169 V HN 0.272 nan 8.190 nan 0.000 0.473 170 A N 0.445 123.301 122.820 0.060 0.000 2.345 170 A HA 0.048 4.368 4.320 0.000 0.000 0.225 170 A C 1.724 179.262 177.584 -0.077 0.000 1.243 170 A CA 0.046 52.063 52.037 -0.033 0.000 0.875 170 A CB -0.528 18.471 19.000 -0.002 0.000 0.929 170 A HN 0.790 nan 8.150 nan 0.000 0.502 171 W N -1.069 120.179 121.300 -0.087 0.000 2.392 171 W HA 0.102 4.762 4.660 0.000 0.000 0.279 171 W C 0.698 177.097 176.519 -0.201 0.000 1.225 171 W CA 0.965 58.247 57.345 -0.104 0.000 1.233 171 W CB -0.652 28.757 29.460 -0.085 0.000 1.122 171 W HN 0.418 nan 8.180 nan 0.000 0.561 172 A N 1.861 123.908 122.820 -1.288 0.000 2.842 172 A HA 0.348 4.668 4.320 0.000 0.000 0.298 172 A C 1.167 178.283 177.584 -0.780 0.000 1.293 172 A CA 0.735 51.931 52.037 -1.401 0.000 0.959 172 A CB -1.271 16.782 19.000 -1.578 0.000 1.119 172 A HN 0.608 nan 8.150 nan 0.000 0.564 173 T N -4.723 109.560 114.554 -0.450 0.000 4.543 173 T HA -0.153 4.197 4.350 0.000 0.000 0.313 173 T C 1.912 176.543 174.700 -0.115 0.000 1.051 173 T CA 2.023 64.034 62.100 -0.148 0.000 2.160 173 T CB -2.072 66.831 68.868 0.058 0.000 1.904 173 T HN 2.461 nan 8.240 nan 0.000 0.924 174 G N -0.365 108.312 108.800 -0.204 0.000 2.179 174 G HA2 -0.143 3.817 3.960 0.000 0.000 0.220 174 G HA3 -0.143 3.817 3.960 0.000 0.000 0.220 174 G C -0.084 174.725 174.900 -0.152 0.000 0.990 174 G CA -0.004 45.015 45.100 -0.134 0.000 0.646 174 G HN 0.988 nan 8.290 nan 0.000 0.517 175 L N 1.364 122.454 121.223 -0.222 0.000 2.360 175 L HA 0.504 4.844 4.340 0.000 0.000 0.271 175 L C -1.877 174.829 176.870 -0.273 0.000 1.057 175 L CA -2.199 52.525 54.840 -0.192 0.000 0.803 175 L CB 1.333 43.297 42.059 -0.160 0.000 1.207 175 L HN -0.110 nan 8.230 nan 0.000 0.445 176 P HA 0.274 nan 4.420 nan 0.000 0.271 176 P C -1.229 176.001 177.300 -0.117 0.000 1.216 176 P CA -0.190 62.807 63.100 -0.171 0.000 0.776 176 P CB 1.011 32.589 31.700 -0.202 0.000 0.881 177 A N 2.832 125.628 122.820 -0.040 0.000 2.549 177 A HA 0.534 4.854 4.320 0.000 0.000 0.297 177 A C -0.705 177.006 177.584 0.212 0.000 1.061 177 A CA -0.824 51.241 52.037 0.047 0.000 0.690 177 A CB 0.851 19.736 19.000 -0.191 0.000 1.287 177 A HN 0.439 nan 8.150 nan 0.000 0.402 178 L N 1.920 123.254 121.223 0.186 0.000 2.485 178 L HA 0.314 4.654 4.340 0.000 0.000 0.275 178 L C 1.396 178.377 176.870 0.185 0.000 1.207 178 L CA 0.186 55.089 54.840 0.105 0.000 0.855 178 L CB 0.272 42.390 42.059 0.098 0.000 1.114 178 L HN 0.935 nan 8.230 nan 0.000 0.485 179 G N 1.970 110.790 108.800 0.034 0.000 2.563 179 G HA2 0.281 4.241 3.960 0.000 0.000 0.283 179 G HA3 0.281 4.241 3.960 0.000 0.000 0.283 179 G C -1.687 173.223 174.900 0.015 0.000 1.309 179 G CA -0.784 44.309 45.100 -0.011 0.000 1.022 179 G HN 0.503 nan 8.290 nan 0.000 0.501 180 P HA -0.077 nan 4.420 nan 0.000 0.216 180 P C 1.073 178.358 177.300 -0.024 0.000 1.150 180 P CA 1.285 64.422 63.100 0.060 0.000 0.837 180 P CB 0.310 32.056 31.700 0.077 0.000 0.786 181 E N 0.343 120.499 120.200 -0.074 0.000 2.046 181 E HA -0.055 4.295 4.350 0.000 0.000 0.190 181 E C 2.325 178.865 176.600 -0.101 0.000 0.982 181 E CA 1.440 57.780 56.400 -0.100 0.000 0.800 181 E CB -1.107 28.513 29.700 -0.133 0.000 0.756 181 E HN 0.160 nan 8.360 nan 0.000 0.449 182 A N 0.770 123.488 122.820 -0.170 0.000 1.969 182 A HA -0.119 4.201 4.320 0.000 0.000 0.218 182 A C 2.148 179.773 177.584 0.069 0.000 1.169 182 A CA 1.077 52.981 52.037 -0.221 0.000 0.635 182 A CB -0.533 18.112 19.000 -0.590 0.000 0.810 182 A HN 0.261 nan 8.150 nan 0.000 0.445 183 L N -0.582 120.675 121.223 0.056 0.000 2.027 183 L HA -0.056 4.284 4.340 0.000 0.000 0.206 183 L C 2.266 179.162 176.870 0.044 0.000 1.074 183 L CA 1.959 56.862 54.840 0.104 0.000 0.745 183 L CB -0.462 41.672 42.059 0.125 0.000 0.898 183 L HN 0.416 nan 8.230 nan 0.000 0.433 184 L N -1.425 119.796 121.223 -0.003 0.000 2.017 184 L HA -0.182 4.158 4.340 0.000 0.000 0.208 184 L C 2.311 179.195 176.870 0.024 0.000 1.073 184 L CA 1.490 56.313 54.840 -0.028 0.000 0.745 184 L CB -0.209 41.814 42.059 -0.059 0.000 0.894 184 L HN 0.139 nan 8.230 nan 0.000 0.432 185 V N -0.104 119.844 119.914 0.057 0.000 2.407 185 V HA -0.319 3.801 4.120 0.000 0.000 0.248 185 V C 2.461 178.630 176.094 0.125 0.000 1.055 185 V CA 2.095 64.448 62.300 0.090 0.000 1.049 185 V CB -0.680 31.252 31.823 0.181 0.000 0.662 185 V HN 0.629 nan 8.190 nan 0.000 0.455 186 Q N 0.528 120.457 119.800 0.214 0.000 2.050 186 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 186 Q C 2.284 178.359 176.000 0.125 0.000 0.980 186 Q CA 2.625 58.523 55.803 0.159 0.000 0.840 186 Q CB -0.208 28.689 28.738 0.265 0.000 0.898 186 Q HN 0.821 nan 8.270 nan 0.000 0.424 187 I N -2.393 118.246 120.570 0.116 0.000 2.617 187 I HA 0.052 4.222 4.170 0.000 0.000 0.256 187 I C 2.134 178.421 176.117 0.284 0.000 1.167 187 I CA 1.092 62.501 61.300 0.182 0.000 1.469 187 I CB -0.440 37.484 38.000 -0.126 0.000 1.098 187 I HN 0.097 nan 8.210 nan 0.000 0.436 188 A N 1.710 124.612 122.820 0.137 0.000 1.897 188 A HA -0.076 4.244 4.320 0.000 0.000 0.215 188 A C 2.325 179.858 177.584 -0.085 0.000 1.181 188 A CA 2.195 54.221 52.037 -0.019 0.000 0.620 188 A CB -1.115 17.857 19.000 -0.047 0.000 0.821 188 A HN 0.483 nan 8.150 nan 0.000 0.443 189 T N 0.026 114.559 114.554 -0.035 0.000 2.737 189 T HA -0.011 4.339 4.350 0.000 0.000 0.265 189 T C 0.800 175.490 174.700 -0.015 0.000 1.038 189 T CA 0.989 63.056 62.100 -0.055 0.000 1.144 189 T CB -0.060 68.752 68.868 -0.093 0.000 0.866 189 T HN 0.317 nan 8.240 nan 0.000 0.434 190 R N 1.046 121.578 120.500 0.053 0.000 2.585 190 R HA 0.244 4.584 4.340 0.000 0.000 0.278 190 R C -2.569 173.871 176.300 0.234 0.000 1.663 190 R CA -1.658 54.506 56.100 0.107 0.000 1.592 190 R CB 1.061 31.419 30.300 0.095 0.000 1.200 190 R HN 0.218 nan 8.270 nan 0.000 0.611 191 P HA -0.135 nan 4.420 nan 0.000 0.218 191 P C 1.191 178.844 177.300 0.588 0.000 1.148 191 P CA 1.168 64.600 63.100 0.555 0.000 0.822 191 P CB 0.360 32.280 31.700 0.366 0.000 0.784 192 A N -0.151 122.874 122.820 0.342 0.000 2.168 192 A HA -0.088 4.232 4.320 0.000 0.000 0.215 192 A C 2.173 179.929 177.584 0.287 0.000 1.152 192 A CA 1.531 53.743 52.037 0.292 0.000 0.716 192 A CB -1.305 17.800 19.000 0.175 0.000 0.794 192 A HN 0.325 nan 8.150 nan 0.000 0.465 193 S N -1.724 114.157 115.700 0.300 0.000 2.522 193 S HA 0.147 4.617 4.470 0.000 0.000 0.227 193 S C 0.241 175.013 174.600 0.286 0.000 0.986 193 S CA -0.085 58.263 58.200 0.246 0.000 0.929 193 S CB -0.387 62.945 63.200 0.219 0.000 0.769 193 S HN 0.383 nan 8.310 nan 0.000 0.529 194 F N 1.395 121.460 119.950 0.193 0.000 2.458 194 F HA 0.707 5.235 4.527 0.000 0.000 0.336 194 F C 1.097 176.934 175.800 0.062 0.000 1.114 194 F CA -0.673 57.352 58.000 0.042 0.000 0.987 194 F CB 1.464 40.348 39.000 -0.192 0.000 1.130 194 F HN 0.031 nan 8.300 nan 0.000 0.458 195 G N 3.960 112.438 108.800 -0.536 0.000 2.518 195 G HA2 0.035 3.995 3.960 0.000 0.000 0.213 195 G HA3 0.035 3.995 3.960 0.000 0.000 0.213 195 G C -1.678 173.092 174.900 -0.216 0.000 1.226 195 G CA 0.073 45.016 45.100 -0.261 0.000 0.822 195 G HN 0.526 nan 8.290 nan 0.000 0.546 196 P HA 0.137 nan 4.420 nan 0.000 0.218 196 P C -0.056 177.382 177.300 0.230 0.000 1.793 196 P CA -0.585 62.447 63.100 -0.113 0.000 0.941 196 P CB -0.441 31.161 31.700 -0.164 0.000 1.919 197 W N 1.728 123.250 121.300 0.370 0.000 2.321 197 W HA -0.191 4.469 4.660 0.000 0.000 0.306 197 W C 2.518 179.141 176.519 0.173 0.000 1.217 197 W CA 1.559 59.117 57.345 0.354 0.000 1.257 197 W CB -0.945 28.646 29.460 0.218 0.000 1.145 197 W HN 0.197 nan 8.180 nan 0.000 0.509 198 A N -0.429 122.597 122.820 0.344 0.000 1.978 198 A HA -0.258 4.062 4.320 0.000 0.000 0.220 198 A C 1.758 179.428 177.584 0.142 0.000 1.170 198 A CA 2.199 54.349 52.037 0.190 0.000 0.636 198 A CB -0.767 18.311 19.000 0.130 0.000 0.810 198 A HN 0.253 nan 8.150 nan 0.000 0.448 199 D N -0.986 119.514 120.400 0.167 0.000 2.234 199 D HA -0.042 4.598 4.640 0.000 0.000 0.205 199 D C 1.729 178.150 176.300 0.202 0.000 0.962 199 D CA 0.727 54.825 54.000 0.162 0.000 0.855 199 D CB -0.038 40.862 40.800 0.166 0.000 0.951 199 D HN 0.306 nan 8.370 nan 0.000 0.500 200 L N 0.415 121.778 121.223 0.233 0.000 2.127 200 L HA -0.028 4.312 4.340 0.000 0.000 0.203 200 L C 2.486 179.399 176.870 0.071 0.000 1.080 200 L CA 1.180 56.139 54.840 0.198 0.000 0.768 200 L CB -0.683 41.420 42.059 0.073 0.000 0.924 200 L HN 0.021 nan 8.230 nan 0.000 0.444 201 V N -2.492 117.475 119.914 0.087 0.000 2.380 201 V HA -0.136 3.984 4.120 0.000 0.000 0.251 201 V C -0.236 175.807 176.094 -0.084 0.000 1.063 201 V CA 1.547 63.867 62.300 0.034 0.000 1.055 201 V CB -2.661 29.209 31.823 0.079 0.000 0.657 201 V HN 0.357 nan 8.190 nan 0.000 0.455 202 P HA -0.058 nan 4.420 nan 0.000 0.228 202 P C 0.776 177.882 177.300 -0.324 0.000 1.151 202 P CA 1.658 64.562 63.100 -0.327 0.000 0.770 202 P CB -0.325 31.070 31.700 -0.507 0.000 0.786 203 H N -2.418 116.671 119.070 0.033 0.000 2.581 203 H HA 0.257 4.813 4.556 0.000 0.000 0.275 203 H C 1.438 176.725 175.328 -0.068 0.000 1.126 203 H CA -0.328 55.735 56.048 0.025 0.000 1.097 203 H CB -0.243 29.586 29.762 0.111 0.000 1.626 203 H HN 0.000 nan 8.280 nan 0.000 0.565 204 L N 1.047 122.253 121.223 -0.028 0.000 2.131 204 L HA -0.194 4.146 4.340 0.000 0.000 0.210 204 L C 2.146 178.950 176.870 -0.110 0.000 1.092 204 L CA 1.299 56.076 54.840 -0.105 0.000 0.759 204 L CB -0.252 41.746 42.059 -0.100 0.000 0.903 204 L HN 0.499 nan 8.230 nan 0.000 0.435 205 D N -0.498 119.870 120.400 -0.054 0.000 2.123 205 D HA -0.289 4.352 4.640 0.000 0.000 0.196 205 D C 1.732 178.006 176.300 -0.043 0.000 0.992 205 D CA 1.604 55.579 54.000 -0.042 0.000 0.833 205 D CB -0.545 40.248 40.800 -0.010 0.000 0.954 205 D HN 0.250 nan 8.370 nan 0.000 0.455 206 D N -0.189 120.204 120.400 -0.013 0.000 2.097 206 D HA -0.117 4.523 4.640 0.000 0.000 0.197 206 D C 2.154 178.382 176.300 -0.120 0.000 0.984 206 D CA 0.500 54.515 54.000 0.026 0.000 0.826 206 D CB -0.304 40.594 40.800 0.164 0.000 0.973 206 D HN 0.222 nan 8.370 nan 0.000 0.460 207 L N 0.365 121.300 121.223 -0.480 0.000 2.012 207 L HA -0.130 4.210 4.340 0.000 0.000 0.210 207 L C 2.311 178.988 176.870 -0.321 0.000 1.073 207 L CA 1.497 55.852 54.840 -0.808 0.000 0.748 207 L CB -0.654 40.876 42.059 -0.882 0.000 0.891 207 L HN -0.059 nan 8.230 nan 0.000 0.431 208 V N 0.042 119.831 119.914 -0.209 0.000 2.548 208 V HA -0.169 3.951 4.120 0.000 0.000 0.249 208 V C 2.749 178.791 176.094 -0.087 0.000 1.055 208 V CA 1.318 63.539 62.300 -0.131 0.000 1.065 208 V CB -1.101 30.657 31.823 -0.109 0.000 0.681 208 V HN 0.612 nan 8.190 nan 0.000 0.462 209 A N -0.310 122.468 122.820 -0.069 0.000 2.067 209 A HA -0.181 4.139 4.320 0.000 0.000 0.219 209 A C 1.682 179.246 177.584 -0.033 0.000 1.158 209 A CA 1.681 53.695 52.037 -0.039 0.000 0.661 209 A CB -0.349 18.638 19.000 -0.021 0.000 0.801 209 A HN 0.548 nan 8.150 nan 0.000 0.452 210 D N -1.272 119.109 120.400 -0.032 0.000 2.349 210 D HA 0.146 4.786 4.640 0.000 0.000 0.214 210 D C -0.267 176.009 176.300 -0.041 0.000 1.063 210 D CA 0.134 54.125 54.000 -0.015 0.000 0.847 210 D CB -0.124 40.714 40.800 0.064 0.000 0.933 210 D HN 0.291 nan 8.370 nan 0.000 0.513 211 C N 0.813 120.079 119.300 -0.058 0.000 2.319 211 C HA 0.488 4.948 4.460 0.000 0.000 0.335 211 C C 0.742 175.698 174.990 -0.058 0.000 1.274 211 C CA -1.103 57.876 59.018 -0.066 0.000 1.806 211 C CB 0.832 28.525 27.740 -0.077 0.000 2.329 211 C HN 0.144 nan 8.230 nan 0.000 0.524 212 S N 2.086 117.748 115.700 -0.062 0.000 2.499 212 S HA 0.094 4.564 4.470 0.000 0.000 0.275 212 S C 0.897 175.468 174.600 -0.048 0.000 1.257 212 S CA -0.220 57.949 58.200 -0.052 0.000 1.050 212 S CB 0.349 63.515 63.200 -0.057 0.000 0.937 212 S HN 0.714 nan 8.310 nan 0.000 0.490 213 D N 4.093 124.475 120.400 -0.030 0.000 2.218 213 D HA -0.059 4.582 4.640 0.000 0.000 0.204 213 D C 1.524 177.816 176.300 -0.013 0.000 0.976 213 D CA 1.209 55.198 54.000 -0.019 0.000 0.853 213 D CB 0.060 40.863 40.800 0.005 0.000 0.939 213 D HN 0.701 nan 8.370 nan 0.000 0.481 214 E N 0.151 120.343 120.200 -0.013 0.000 2.072 214 E HA -0.114 4.236 4.350 0.000 0.000 0.191 214 E C 1.988 178.572 176.600 -0.027 0.000 0.985 214 E CA 0.662 57.059 56.400 -0.004 0.000 0.801 214 E CB -0.028 29.669 29.700 -0.005 0.000 0.750 214 E HN -0.008 nan 8.360 nan 0.000 0.452 215 R N 0.672 121.139 120.500 -0.055 0.000 2.081 215 R HA -0.017 4.323 4.340 0.000 0.000 0.235 215 R C 2.009 178.244 176.300 -0.108 0.000 1.131 215 R CA 1.166 57.213 56.100 -0.089 0.000 0.960 215 R CB -0.683 29.553 30.300 -0.107 0.000 0.856 215 R HN 0.203 nan 8.270 nan 0.000 0.436 216 L N 0.344 121.505 121.223 -0.104 0.000 2.042 216 L HA -0.188 4.152 4.340 0.000 0.000 0.210 216 L C 2.580 179.334 176.870 -0.192 0.000 1.076 216 L CA 2.109 56.864 54.840 -0.141 0.000 0.749 216 L CB -0.596 41.386 42.059 -0.128 0.000 0.893 216 L HN 0.419 nan 8.230 nan 0.000 0.432 217 E N 0.316 120.445 120.200 -0.118 0.000 2.106 217 E HA -0.275 4.075 4.350 0.000 0.000 0.192 217 E C 2.310 178.893 176.600 -0.030 0.000 0.984 217 E CA 0.998 57.345 56.400 -0.088 0.000 0.806 217 E CB 0.096 29.861 29.700 0.109 0.000 0.750 217 E HN 0.253 nan 8.360 nan 0.000 0.458 218 R N 0.270 120.762 120.500 -0.013 0.000 2.080 218 R HA -0.089 4.251 4.340 0.000 0.000 0.236 218 R C 2.430 178.736 176.300 0.010 0.000 1.137 218 R CA 1.574 57.682 56.100 0.013 0.000 0.943 218 R CB -0.236 30.044 30.300 -0.033 0.000 0.846 218 R HN 0.247 nan 8.270 nan 0.000 0.431 219 L N 0.044 121.234 121.223 -0.055 0.000 2.291 219 L HA -0.062 4.278 4.340 0.000 0.000 0.214 219 L C 1.939 178.909 176.870 0.167 0.000 1.120 219 L CA 0.574 55.441 54.840 0.045 0.000 0.799 219 L CB -0.140 41.845 42.059 -0.123 0.000 0.925 219 L HN 0.249 nan 8.230 nan 0.000 0.446 220 L N -1.217 119.913 121.223 -0.155 0.000 2.418 220 L HA 0.011 4.351 4.340 0.000 0.000 0.218 220 L C 1.428 178.203 176.870 -0.159 0.000 1.125 220 L CA -0.021 54.547 54.840 -0.452 0.000 0.835 220 L CB -0.004 41.193 42.059 -1.436 0.000 0.953 220 L HN 0.057 nan 8.230 nan 0.000 0.454 221 S N 0.138 115.887 115.700 0.082 0.000 2.466 221 S HA 0.320 4.790 4.470 0.000 0.000 0.286 221 S C 1.047 175.820 174.600 0.288 0.000 1.221 221 S CA 0.670 59.056 58.200 0.310 0.000 1.091 221 S CB 0.040 63.453 63.200 0.356 0.000 0.956 221 S HN 0.595 nan 8.310 nan 0.000 0.501 222 G N 4.996 113.968 108.800 0.287 0.000 2.218 222 G HA2 -0.165 3.795 3.960 0.000 0.000 0.216 222 G HA3 -0.165 3.795 3.960 0.000 0.000 0.216 222 G C 0.148 175.143 174.900 0.158 0.000 0.994 222 G CA -0.533 44.712 45.100 0.242 0.000 0.637 222 G HN 0.643 nan 8.290 nan 0.000 0.505 223 R N 1.058 121.643 120.500 0.141 0.000 2.615 223 R HA 0.464 4.804 4.340 0.000 0.000 0.270 223 R C -2.219 174.178 176.300 0.163 0.000 1.081 223 R CA -1.681 54.469 56.100 0.083 0.000 1.154 223 R CB -0.563 29.723 30.300 -0.022 0.000 1.063 223 R HN 0.171 nan 8.270 nan 0.000 0.519 224 P HA 0.045 nan 4.420 nan 0.000 0.269 224 P C 0.515 177.930 177.300 0.192 0.000 1.217 224 P CA 0.103 63.267 63.100 0.107 0.000 0.783 224 P CB 0.355 32.087 31.700 0.053 0.000 0.898 225 T N -0.020 114.607 114.554 0.122 0.000 2.737 225 T HA -0.205 4.145 4.350 0.000 0.000 0.269 225 T C 1.820 176.614 174.700 0.156 0.000 1.040 225 T CA 2.164 64.331 62.100 0.112 0.000 1.142 225 T CB -0.906 67.966 68.868 0.007 0.000 0.861 225 T HN 0.641 nan 8.240 nan 0.000 0.456 226 S N 2.276 118.023 115.700 0.079 0.000 2.387 226 S HA -0.156 4.314 4.470 0.000 0.000 0.230 226 S C 2.401 177.001 174.600 -0.001 0.000 1.035 226 S CA 1.143 59.356 58.200 0.021 0.000 1.014 226 S CB -0.781 62.406 63.200 -0.021 0.000 0.836 226 S HN 0.584 nan 8.310 nan 0.000 0.466 227 A N 0.870 123.709 122.820 0.033 0.000 1.902 227 A HA 0.005 4.325 4.320 0.000 0.000 0.217 227 A C 1.899 179.472 177.584 -0.019 0.000 1.181 227 A CA 1.345 53.359 52.037 -0.038 0.000 0.623 227 A CB -1.308 17.652 19.000 -0.066 0.000 0.818 227 A HN 0.734 nan 8.150 nan 0.000 0.443 228 W N 0.031 121.300 121.300 -0.052 0.000 2.358 228 W HA -0.123 4.538 4.660 0.000 0.000 0.303 228 W C 2.670 179.191 176.519 0.004 0.000 1.208 228 W CA 1.528 58.860 57.345 -0.022 0.000 1.274 228 W CB -0.500 28.945 29.460 -0.025 0.000 1.138 228 W HN 0.426 nan 8.180 nan 0.000 0.515 229 Q N -0.009 119.933 119.800 0.236 0.000 2.050 229 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 229 Q C 2.237 178.273 176.000 0.061 0.000 0.980 229 Q CA 1.645 57.551 55.803 0.172 0.000 0.840 229 Q CB -0.431 28.372 28.738 0.108 0.000 0.898 229 Q HN 0.312 nan 8.270 nan 0.000 0.424 230 R N 0.183 120.638 120.500 -0.074 0.000 2.092 230 R HA -0.067 4.273 4.340 0.000 0.000 0.231 230 R C 2.278 178.574 176.300 -0.007 0.000 1.119 230 R CA 1.123 57.097 56.100 -0.209 0.000 0.970 230 R CB -0.364 29.490 30.300 -0.742 0.000 0.864 230 R HN 0.205 nan 8.270 nan 0.000 0.440 231 A N 0.792 123.594 122.820 -0.031 0.000 1.898 231 A HA -0.112 4.208 4.320 0.000 0.000 0.216 231 A C 2.233 179.810 177.584 -0.011 0.000 1.181 231 A CA 1.527 53.553 52.037 -0.018 0.000 0.620 231 A CB -0.346 18.594 19.000 -0.100 0.000 0.819 231 A HN 0.204 nan 8.150 nan 0.000 0.442 232 S N -1.608 114.102 115.700 0.015 0.000 2.382 232 S HA -0.163 4.307 4.470 0.000 0.000 0.228 232 S C 1.831 176.259 174.600 -0.286 0.000 1.027 232 S CA 1.453 59.657 58.200 0.006 0.000 0.991 232 S CB -0.538 62.806 63.200 0.241 0.000 0.823 232 S HN 0.692 nan 8.310 nan 0.000 0.469 233 Y N 2.239 122.187 120.300 -0.588 0.000 2.293 233 Y HA -0.010 4.540 4.550 0.000 0.000 0.291 233 Y C 1.785 177.528 175.900 -0.261 0.000 1.137 233 Y CA 0.948 58.610 58.100 -0.731 0.000 1.202 233 Y CB -0.390 37.807 38.460 -0.438 0.000 0.990 233 Y HN 0.145 nan 8.280 nan 0.000 0.537 234 L N -0.705 120.464 121.223 -0.090 0.000 2.046 234 L HA -0.263 4.077 4.340 0.000 0.000 0.208 234 L C 2.423 179.190 176.870 -0.171 0.000 1.077 234 L CA 1.196 55.976 54.840 -0.101 0.000 0.747 234 L CB -0.712 41.389 42.059 0.069 0.000 0.896 234 L HN 0.270 nan 8.230 nan 0.000 0.432 235 L N -0.533 120.608 121.223 -0.136 0.000 1.989 235 L HA -0.284 4.056 4.340 0.000 0.000 0.211 235 L C 2.472 179.261 176.870 -0.134 0.000 1.071 235 L CA 1.588 56.363 54.840 -0.108 0.000 0.749 235 L CB -0.837 41.193 42.059 -0.049 0.000 0.890 235 L HN 0.417 nan 8.230 nan 0.000 0.431 236 D N 0.136 120.422 120.400 -0.189 0.000 2.106 236 D HA -0.183 4.457 4.640 0.000 0.000 0.191 236 D C 2.115 178.270 176.300 -0.242 0.000 0.997 236 D CA 1.893 55.792 54.000 -0.168 0.000 0.834 236 D CB 0.233 40.919 40.800 -0.190 0.000 0.956 236 D HN 0.228 nan 8.370 nan 0.000 0.448 237 S N -0.480 114.971 115.700 -0.415 0.000 2.419 237 S HA -0.083 4.388 4.470 0.000 0.000 0.233 237 S C 1.815 176.298 174.600 -0.196 0.000 1.016 237 S CA 1.027 59.013 58.200 -0.357 0.000 0.974 237 S CB -0.200 62.717 63.200 -0.472 0.000 0.786 237 S HN 0.435 nan 8.310 nan 0.000 0.492 238 G N -0.121 108.581 108.800 -0.164 0.000 3.181 238 G HA2 0.406 4.366 3.960 0.000 0.000 0.219 238 G HA3 0.406 4.366 3.960 0.000 0.000 0.219 238 G C 0.871 175.722 174.900 -0.081 0.000 1.182 238 G CA 0.183 45.216 45.100 -0.112 0.000 0.791 238 G HN 0.755 nan 8.290 nan 0.000 0.537 239 G N -0.143 108.608 108.800 -0.081 0.000 2.131 239 G HA2 -0.190 3.770 3.960 0.000 0.000 0.223 239 G HA3 -0.190 3.770 3.960 0.000 0.000 0.223 239 G C 0.091 174.969 174.900 -0.036 0.000 0.990 239 G CA -0.001 45.068 45.100 -0.051 0.000 0.671 239 G HN 0.398 nan 8.290 nan 0.000 0.521 240 E N 0.130 120.306 120.200 -0.040 0.000 3.568 240 E HA 0.204 4.554 4.350 0.000 0.000 0.213 240 E C -1.599 175.008 176.600 0.011 0.000 1.197 240 E CA -1.230 55.160 56.400 -0.016 0.000 1.126 240 E CB 1.522 31.209 29.700 -0.021 0.000 1.285 240 E HN 0.342 nan 8.360 nan 0.000 0.418 241 P HA -0.155 nan 4.420 nan 0.000 0.217 241 P C 1.252 178.607 177.300 0.092 0.000 1.150 241 P CA 1.023 64.174 63.100 0.084 0.000 0.832 241 P CB 0.422 32.162 31.700 0.067 0.000 0.787 242 A N 0.663 123.514 122.820 0.052 0.000 1.902 242 A HA -0.166 4.154 4.320 0.000 0.000 0.217 242 A C 2.455 180.073 177.584 0.056 0.000 1.181 242 A CA 1.369 53.432 52.037 0.044 0.000 0.623 242 A CB -1.156 17.859 19.000 0.025 0.000 0.818 242 A HN 0.057 nan 8.150 nan 0.000 0.443 243 R N -0.882 119.648 120.500 0.049 0.000 2.081 243 R HA -0.108 4.232 4.340 0.000 0.000 0.235 243 R C 2.407 178.759 176.300 0.087 0.000 1.131 243 R CA 1.173 57.304 56.100 0.051 0.000 0.960 243 R CB -0.675 29.640 30.300 0.024 0.000 0.856 243 R HN 0.539 nan 8.270 nan 0.000 0.436 244 G N 0.695 109.562 108.800 0.111 0.000 2.446 244 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 244 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 244 G C 1.259 176.342 174.900 0.305 0.000 1.168 244 G CA 0.505 45.719 45.100 0.190 0.000 0.771 244 G HN 0.342 nan 8.290 nan 0.000 0.551 245 Q N 0.000 119.941 119.800 0.234 0.000 2.123 245 Q HA 0.131 4.471 4.340 0.000 0.000 0.199 245 Q C 2.982 179.045 176.000 0.105 0.000 0.966 245 Q CA 0.990 56.872 55.803 0.132 0.000 0.845 245 Q CB -0.176 28.572 28.738 0.017 0.000 0.907 245 Q HN 0.481 nan 8.270 nan 0.000 0.439 246 A N 0.744 123.622 122.820 0.098 0.000 1.930 246 A HA -0.157 4.164 4.320 0.000 0.000 0.217 246 A C 2.011 179.673 177.584 0.129 0.000 1.175 246 A CA 0.943 53.033 52.037 0.087 0.000 0.627 246 A CB -0.520 18.519 19.000 0.066 0.000 0.815 246 A HN 0.340 nan 8.150 nan 0.000 0.443 247 L N -0.709 120.612 121.223 0.163 0.000 2.017 247 L HA -0.115 4.225 4.340 0.000 0.000 0.208 247 L C 2.249 179.332 176.870 0.354 0.000 1.073 247 L CA 2.011 56.993 54.840 0.238 0.000 0.745 247 L CB -0.593 41.574 42.059 0.180 0.000 0.894 247 L HN 0.354 nan 8.230 nan 0.000 0.432 248 L N 0.030 121.433 121.223 0.300 0.000 2.083 248 L HA -0.077 4.263 4.340 0.000 0.000 0.209 248 L C 2.420 179.357 176.870 0.111 0.000 1.083 248 L CA 1.967 56.980 54.840 0.287 0.000 0.752 248 L CB -0.990 41.233 42.059 0.274 0.000 0.899 248 L HN 0.289 nan 8.230 nan 0.000 0.433 249 A N -1.129 121.736 122.820 0.076 0.000 2.178 249 A HA -0.169 4.151 4.320 0.000 0.000 0.218 249 A C 2.048 179.617 177.584 -0.025 0.000 1.157 249 A CA 1.385 53.427 52.037 0.007 0.000 0.689 249 A CB -0.564 18.446 19.000 0.017 0.000 0.787 249 A HN 0.545 nan 8.150 nan 0.000 0.465 250 K N 0.113 120.519 120.400 0.009 0.000 2.374 250 K HA 0.037 4.357 4.320 0.000 0.000 0.196 250 K C 0.600 176.929 176.600 -0.451 0.000 1.023 250 K CA -0.246 56.026 56.287 -0.026 0.000 1.103 250 K CB 0.154 32.781 32.500 0.212 0.000 0.848 250 K HN 0.707 nan 8.250 nan 0.000 0.528 251 R N 0.145 120.140 120.500 -0.843 0.000 2.827 251 R HA 0.042 4.382 4.340 0.000 0.000 0.269 251 R C 0.299 176.190 176.300 -0.683 0.000 1.048 251 R CA 0.337 55.480 56.100 -1.596 0.000 1.173 251 R CB 0.052 29.691 30.300 -1.102 0.000 1.070 251 R HN 0.209 nan 8.270 nan 0.000 0.498 252 H N -0.647 118.019 119.070 -0.673 0.000 2.448 252 H HA 0.049 4.606 4.556 0.000 0.000 0.292 252 H C 0.046 175.247 175.328 -0.213 0.000 1.035 252 H CA 0.586 56.453 56.048 -0.300 0.000 1.349 252 H CB 0.544 30.212 29.762 -0.157 0.000 1.425 252 H HN 0.526 nan 8.280 nan 0.000 0.539 253 T N 0.960 115.443 114.554 -0.117 0.000 2.744 253 T HA 0.003 4.353 4.350 0.000 0.000 0.291 253 T C 1.005 175.648 174.700 -0.095 0.000 0.957 253 T CA -0.320 61.733 62.100 -0.079 0.000 1.002 253 T CB 2.161 70.992 68.868 -0.062 0.000 0.919 253 T HN 0.310 nan 8.240 nan 0.000 0.468 254 E N 3.516 123.678 120.200 -0.064 0.000 2.051 254 E HA -0.090 4.260 4.350 0.000 0.000 0.192 254 E C 0.379 176.952 176.600 -0.045 0.000 0.991 254 E CA 1.006 57.371 56.400 -0.057 0.000 0.799 254 E CB -0.010 29.666 29.700 -0.040 0.000 0.748 254 E HN 0.473 nan 8.360 nan 0.000 0.449 255 V N 2.582 122.477 119.914 -0.031 0.000 2.385 255 V HA 0.222 4.342 4.120 0.000 0.000 0.269 255 V C 0.160 176.247 176.094 -0.012 0.000 1.043 255 V CA -0.013 62.277 62.300 -0.017 0.000 0.906 255 V CB 0.927 32.745 31.823 -0.008 0.000 0.995 255 V HN 0.211 nan 8.190 nan 0.000 0.467 256 M N 7.253 126.852 119.600 -0.003 0.000 2.113 256 M HA 0.399 4.879 4.480 0.000 0.000 0.352 256 M C -2.354 173.965 176.300 0.031 0.000 1.170 256 M CA -1.489 53.817 55.300 0.011 0.000 1.053 256 M CB 1.158 33.769 32.600 0.017 0.000 1.601 256 M HN 0.378 nan 8.290 nan 0.000 0.459 257 P HA 0.152 nan 4.420 nan 0.000 0.272 257 P C -0.732 176.605 177.300 0.061 0.000 1.240 257 P CA -0.586 62.535 63.100 0.035 0.000 0.791 257 P CB 0.486 32.197 31.700 0.018 0.000 0.978 258 V N 1.230 121.189 119.914 0.075 0.000 2.529 258 V HA 0.143 4.263 4.120 0.000 0.000 0.292 258 V C 0.838 176.969 176.094 0.062 0.000 1.028 258 V CA 0.641 63.013 62.300 0.120 0.000 1.074 258 V CB 0.490 32.379 31.823 0.110 0.000 0.958 258 V HN 0.595 nan 8.190 nan 0.000 0.481 259 T N 6.110 120.703 114.554 0.065 0.000 2.918 259 T HA 0.544 4.894 4.350 0.000 0.000 0.286 259 T C -0.167 174.539 174.700 0.010 0.000 1.026 259 T CA -0.758 61.347 62.100 0.009 0.000 1.031 259 T CB 0.835 69.691 68.868 -0.020 0.000 1.046 259 T HN 0.698 nan 8.240 nan 0.000 0.479 260 R N 2.248 122.733 120.500 -0.024 0.000 2.428 260 R HA 0.418 4.758 4.340 0.000 0.000 0.294 260 R C -0.855 175.458 176.300 0.022 0.000 1.000 260 R CA -0.529 55.570 56.100 -0.000 0.000 0.960 260 R CB 1.220 31.494 30.300 -0.044 0.000 1.076 260 R HN 0.592 nan 8.270 nan 0.000 0.475 261 F N 2.188 122.080 119.950 -0.097 0.000 2.308 261 F HA 0.268 4.795 4.527 0.000 0.000 0.370 261 F C -0.240 175.475 175.800 -0.142 0.000 1.100 261 F CA -0.085 57.837 58.000 -0.130 0.000 1.108 261 F CB 1.269 40.167 39.000 -0.170 0.000 1.293 261 F HN 0.370 nan 8.300 nan 0.000 0.478 262 T N 1.739 116.433 114.554 0.234 0.000 2.885 262 T HA 0.191 4.541 4.350 0.000 0.000 0.322 262 T C 0.508 175.242 174.700 0.057 0.000 1.387 262 T CA -0.057 62.090 62.100 0.079 0.000 1.041 262 T CB 1.601 70.534 68.868 0.109 0.000 1.287 262 T HN 0.516 nan 8.240 nan 0.000 0.491 263 T N 0.210 114.769 114.554 0.009 0.000 3.060 263 T HA 0.628 4.978 4.350 0.000 0.000 0.249 263 T C 0.528 175.280 174.700 0.085 0.000 1.079 263 T CA 0.352 62.494 62.100 0.071 0.000 1.013 263 T CB 0.240 69.162 68.868 0.090 0.000 0.975 263 T HN 1.291 nan 8.240 nan 0.000 0.518 264 A N 1.161 124.024 122.820 0.071 0.000 2.171 264 A HA 0.408 4.729 4.320 0.000 0.000 0.303 264 A C -0.871 176.758 177.584 0.075 0.000 1.009 264 A CA -0.904 51.176 52.037 0.072 0.000 1.015 264 A CB -0.688 18.341 19.000 0.049 0.000 1.372 264 A HN 0.499 nan 8.150 nan 0.000 0.355 265 H N 2.276 121.355 119.070 0.014 0.000 3.138 265 H HA 0.540 5.096 4.556 0.000 0.000 0.275 265 H C 0.524 175.855 175.328 0.005 0.000 0.997 265 H CA 1.641 57.694 56.048 0.008 0.000 1.460 265 H CB 0.215 29.982 29.762 0.008 0.000 1.524 265 H HN 1.563 nan 8.280 nan 0.000 0.532 271 E N 0.669 120.869 120.200 0.001 0.000 2.283 271 E HA 0.726 5.076 4.350 0.000 0.000 0.271 271 E C -0.063 176.551 176.600 0.024 0.000 1.031 271 E CA -0.384 56.023 56.400 0.013 0.000 0.868 271 E CB 1.483 31.190 29.700 0.011 0.000 1.094 271 E HN 0.760 nan 8.360 nan 0.000 0.401 272 S N 1.344 117.068 115.700 0.040 0.000 2.556 272 S HA 0.553 5.023 4.470 0.000 0.000 0.271 272 S C -1.208 173.442 174.600 0.084 0.000 1.135 272 S CA -0.883 57.352 58.200 0.059 0.000 0.858 272 S CB 1.709 64.952 63.200 0.072 0.000 1.114 272 S HN 0.255 nan 8.310 nan 0.000 0.468 273 V N 2.662 122.639 119.914 0.105 0.000 2.604 273 V HA 0.555 4.675 4.120 0.000 0.000 0.305 273 V C -0.893 175.331 176.094 0.217 0.000 1.043 273 V CA -0.652 61.734 62.300 0.144 0.000 0.888 273 V CB 1.863 33.761 31.823 0.125 0.000 0.995 273 V HN 0.965 nan 8.190 nan 0.000 0.429 274 W N 5.241 126.553 121.300 0.021 0.000 2.361 274 W HA 0.707 5.367 4.660 0.000 0.000 0.309 274 W C -0.479 176.066 176.519 0.044 0.000 1.122 274 W CA -0.876 56.477 57.345 0.013 0.000 1.208 274 W CB 1.604 31.072 29.460 0.013 0.000 1.246 274 W HN 0.631 nan 8.180 nan 0.000 0.490 275 A N 9.214 131.739 122.820 -0.491 0.000 2.664 275 A HA 0.317 4.637 4.320 0.000 0.000 0.338 275 A C -1.528 175.465 177.584 -0.984 0.000 1.280 275 A CA -1.412 50.317 52.037 -0.514 0.000 0.809 275 A CB 0.734 19.721 19.000 -0.023 0.000 1.114 275 A HN 0.510 nan 8.150 nan 0.000 0.479 276 P HA -0.195 nan 4.420 nan 0.000 0.219 276 P C 0.677 177.667 177.300 -0.517 0.000 1.146 276 P CA 1.349 63.830 63.100 -1.031 0.000 0.808 276 P CB 0.389 31.785 31.700 -0.507 0.000 0.779 277 E N -0.607 119.305 120.200 -0.480 0.000 2.160 277 E HA -0.171 4.179 4.350 0.000 0.000 0.195 277 E C 1.263 177.448 176.600 -0.691 0.000 0.991 277 E CA 1.357 57.413 56.400 -0.572 0.000 0.810 277 E CB -1.002 28.249 29.700 -0.749 0.000 0.742 277 E HN 0.528 nan 8.360 nan 0.000 0.466 278 Y N -0.147 120.060 120.300 -0.156 0.000 2.481 278 Y HA 0.207 4.757 4.550 0.000 0.000 0.247 278 Y C 0.075 175.898 175.900 -0.128 0.000 1.151 278 Y CA -0.522 57.526 58.100 -0.087 0.000 1.238 278 Y CB 0.495 38.947 38.460 -0.014 0.000 1.179 278 Y HN -0.240 nan 8.280 nan 0.000 0.524 279 Q N 0.954 120.664 119.800 -0.151 0.000 2.439 279 Q HA -0.213 4.127 4.340 0.000 0.000 0.325 279 Q C -0.866 175.169 176.000 0.059 0.000 1.372 279 Q CA 0.794 56.561 55.803 -0.059 0.000 0.909 279 Q CB -1.484 27.301 28.738 0.078 0.000 1.167 279 Q HN 0.616 nan 8.270 nan 0.000 0.418 280 L N -1.379 119.788 121.223 -0.094 0.000 2.408 280 L HA 0.547 4.887 4.340 0.000 0.000 0.268 280 L C -0.633 176.300 176.870 0.105 0.000 0.986 280 L CA -0.864 53.977 54.840 0.001 0.000 0.820 280 L CB 1.972 43.933 42.059 -0.162 0.000 1.303 280 L HN -0.075 nan 8.230 nan 0.000 0.411 281 V N 3.311 123.342 119.914 0.195 0.000 2.333 281 V HA 0.251 4.371 4.120 0.000 0.000 0.274 281 V C -0.544 175.584 176.094 0.057 0.000 1.028 281 V CA -0.411 62.011 62.300 0.202 0.000 0.851 281 V CB 1.200 33.122 31.823 0.165 0.000 1.000 281 V HN 0.666 nan 8.190 nan 0.000 0.456 282 D N 3.964 124.363 120.400 -0.002 0.000 2.380 282 D HA 0.202 4.842 4.640 0.000 0.000 0.230 282 D C 0.742 177.048 176.300 0.009 0.000 1.154 282 D CA -0.141 53.835 54.000 -0.040 0.000 0.859 282 D CB 1.086 41.827 40.800 -0.098 0.000 1.045 282 D HN 0.629 nan 8.370 nan 0.000 0.495 283 E N 2.679 122.887 120.200 0.013 0.000 2.465 283 E HA 0.083 4.433 4.350 0.000 0.000 0.195 283 E C 0.550 177.106 176.600 -0.073 0.000 1.028 283 E CA -0.058 56.345 56.400 0.005 0.000 0.899 283 E CB 0.924 30.664 29.700 0.066 0.000 1.032 283 E HN 0.388 nan 8.360 nan 0.000 0.468 284 L N -1.525 119.591 121.223 -0.178 0.000 2.678 284 L HA 0.118 4.459 4.340 0.000 0.000 0.187 284 L C 1.574 178.258 176.870 -0.310 0.000 1.073 284 L CA 0.531 55.178 54.840 -0.322 0.000 0.883 284 L CB 0.006 41.692 42.059 -0.621 0.000 1.501 284 L HN -0.106 nan 8.230 nan 0.000 0.488 285 V N -0.460 119.227 119.914 -0.377 0.000 2.255 285 V HA -0.144 3.977 4.120 0.000 0.000 0.243 285 V C 2.331 178.366 176.094 -0.099 0.000 1.038 285 V CA 1.799 63.947 62.300 -0.253 0.000 1.008 285 V CB -0.418 31.227 31.823 -0.295 0.000 0.645 285 V HN 0.260 nan 8.190 nan 0.000 0.449 286 V N 0.472 120.364 119.914 -0.037 0.000 2.307 286 V HA -0.125 3.996 4.120 0.000 0.000 0.245 286 V C 0.066 176.154 176.094 -0.009 0.000 1.045 286 V CA 2.362 64.661 62.300 -0.002 0.000 1.024 286 V CB -1.862 29.993 31.823 0.054 0.000 0.651 286 V HN 0.489 nan 8.190 nan 0.000 0.449 287 P HA -0.177 nan 4.420 nan 0.000 0.216 287 P C 1.943 179.234 177.300 -0.015 0.000 1.153 287 P CA 1.566 64.658 63.100 -0.013 0.000 0.858 287 P CB -0.039 31.648 31.700 -0.022 0.000 0.789 288 L N -1.667 119.539 121.223 -0.028 0.000 2.027 288 L HA -0.157 4.183 4.340 0.000 0.000 0.206 288 L C 2.479 179.348 176.870 -0.001 0.000 1.074 288 L CA 1.271 56.108 54.840 -0.005 0.000 0.745 288 L CB -0.907 41.159 42.059 0.013 0.000 0.898 288 L HN -0.050 nan 8.230 nan 0.000 0.433 289 L N -0.643 120.573 121.223 -0.012 0.000 2.043 289 L HA -0.259 4.081 4.340 0.000 0.000 0.212 289 L C 2.834 179.701 176.870 -0.006 0.000 1.075 289 L CA 1.390 56.221 54.840 -0.014 0.000 0.752 289 L CB -0.519 41.525 42.059 -0.025 0.000 0.891 289 L HN 0.245 nan 8.230 nan 0.000 0.432 290 R N -0.746 119.753 120.500 -0.002 0.000 2.073 290 R HA -0.125 4.215 4.340 0.000 0.000 0.234 290 R C 2.247 178.549 176.300 0.004 0.000 1.134 290 R CA 1.277 57.379 56.100 0.003 0.000 0.952 290 R CB -0.621 29.683 30.300 0.007 0.000 0.850 290 R HN 0.172 nan 8.270 nan 0.000 0.433 291 V N 1.640 121.557 119.914 0.005 0.000 2.287 291 V HA -0.260 3.860 4.120 0.000 0.000 0.248 291 V C 2.287 178.387 176.094 0.009 0.000 1.053 291 V CA 1.874 64.178 62.300 0.008 0.000 1.027 291 V CB -0.411 31.418 31.823 0.010 0.000 0.646 291 V HN 0.264 nan 8.190 nan 0.000 0.447 292 I N 0.678 121.253 120.570 0.008 0.000 2.264 292 I HA -0.192 3.978 4.170 0.000 0.000 0.248 292 I C 2.616 178.736 176.117 0.005 0.000 1.111 292 I CA 1.650 62.955 61.300 0.008 0.000 1.382 292 I CB -0.994 37.007 38.000 0.002 0.000 1.060 292 I HN 0.410 nan 8.210 nan 0.000 0.418 293 G N 1.316 110.118 108.800 0.003 0.000 2.469 293 G HA2 -0.255 3.705 3.960 0.000 0.000 0.219 293 G HA3 -0.255 3.705 3.960 0.000 0.000 0.219 293 G C 1.659 176.563 174.900 0.007 0.000 1.150 293 G CA 0.732 45.835 45.100 0.004 0.000 0.763 293 G HN 0.266 nan 8.290 nan 0.000 0.561 294 K N 1.051 121.456 120.400 0.007 0.000 2.365 294 K HA 0.216 4.536 4.320 0.000 0.000 0.199 294 K C 1.568 178.174 176.600 0.009 0.000 1.045 294 K CA 0.589 56.881 56.287 0.008 0.000 0.962 294 K CB -0.270 32.235 32.500 0.008 0.000 0.759 294 K HN 0.376 nan 8.250 nan 0.000 0.469 295 A N 0.000 122.826 122.820 0.011 0.000 2.254 295 A HA 0.000 4.320 4.320 0.000 0.000 0.244 295 A CA 0.000 52.044 52.037 0.013 0.000 0.836 295 A CB 0.000 19.009 19.000 0.015 0.000 0.831 295 A HN 0.000 nan 8.150 nan 0.000 0.486