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 1vdm_1_H DATA FIRST_RESID 1 DATA SEQUENCE MDKVYLTWWQ VDRAIFALAE KLREYKPDVI IGVARGGLIP AVRLSHILGD DATA SEQUENCE IPLKVIDVKF YKXXXXRGEK PVITIPIHGD LKDKRVVIVD DVSDTGKTLE DATA SEQUENCE VVIEEVKKLG AKEIKIACLA MKPWTSVVPD YYVFRTEKWI VFPWEEFPVI DATA SEQUENCE EKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 D N 1.033 121.416 120.400 -0.027 0.000 2.219 2 D HA 0.052 4.692 4.640 0.000 0.000 0.205 2 D C -0.170 176.073 176.300 -0.095 0.000 0.970 2 D CA 1.528 55.505 54.000 -0.039 0.000 0.851 2 D CB 0.271 41.043 40.800 -0.046 0.000 0.943 2 D HN 0.215 nan 8.370 nan 0.000 0.488 3 K N -0.551 119.722 120.400 -0.211 0.000 2.444 3 K HA 0.562 4.882 4.320 0.000 0.000 0.252 3 K C -1.136 175.143 176.600 -0.535 0.000 0.993 3 K CA -0.904 55.107 56.287 -0.460 0.000 0.847 3 K CB 3.289 35.221 32.500 -0.945 0.000 1.340 3 K HN -0.334 nan 8.250 nan 0.000 0.446 4 V N 2.374 121.919 119.914 -0.615 0.000 2.370 4 V HA 0.261 4.382 4.120 0.000 0.000 0.283 4 V C -1.316 174.318 176.094 -0.766 0.000 1.023 4 V CA -0.681 61.312 62.300 -0.512 0.000 0.857 4 V CB 0.508 32.087 31.823 -0.407 0.000 0.985 4 V HN 0.575 nan 8.190 nan 0.000 0.443 5 Y N 5.041 125.105 120.300 -0.393 0.000 2.717 5 Y HA 0.471 5.021 4.550 0.000 0.000 0.329 5 Y C 0.311 176.011 175.900 -0.334 0.000 1.017 5 Y CA -0.614 57.208 58.100 -0.464 0.000 1.275 5 Y CB 0.626 38.798 38.460 -0.481 0.000 1.109 5 Y HN 0.440 nan 8.280 nan 0.000 0.511 6 L N 3.742 124.753 121.223 -0.354 0.000 2.462 6 L HA 0.129 4.469 4.340 0.000 0.000 0.272 6 L C 0.944 177.708 176.870 -0.178 0.000 1.166 6 L CA -0.177 54.477 54.840 -0.311 0.000 0.880 6 L CB 0.497 42.273 42.059 -0.472 0.000 1.142 6 L HN 0.598 nan 8.230 nan 0.000 0.473 7 T N -1.481 113.058 114.554 -0.025 0.000 2.882 7 T HA 0.077 4.427 4.350 0.000 0.000 0.287 7 T C 0.990 175.765 174.700 0.125 0.000 1.014 7 T CA -0.466 61.670 62.100 0.061 0.000 1.049 7 T CB 0.726 69.728 68.868 0.224 0.000 1.001 7 T HN 0.546 nan 8.240 nan 0.000 0.525 8 W N -0.118 121.327 121.300 0.241 0.000 2.318 8 W HA -0.055 4.605 4.660 0.000 0.000 0.313 8 W C 2.118 178.804 176.519 0.278 0.000 1.221 8 W CA 0.626 58.126 57.345 0.258 0.000 1.266 8 W CB -0.475 29.124 29.460 0.231 0.000 1.150 8 W HN 0.878 nan 8.180 nan 0.000 0.496 9 W N 1.172 122.691 121.300 0.365 0.000 2.333 9 W HA -0.261 4.399 4.660 0.000 0.000 0.316 9 W C 2.336 179.010 176.519 0.258 0.000 1.215 9 W CA 2.315 59.821 57.345 0.269 0.000 1.278 9 W CB -0.812 28.773 29.460 0.209 0.000 1.154 9 W HN -0.042 nan 8.180 nan 0.000 0.486 10 Q N -0.475 119.484 119.800 0.266 0.000 2.135 10 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 10 Q C 2.087 178.198 176.000 0.185 0.000 0.981 10 Q CA 2.187 58.045 55.803 0.092 0.000 0.856 10 Q CB -0.642 28.227 28.738 0.220 0.000 0.902 10 Q HN 0.247 nan 8.270 nan 0.000 0.425 11 V N 1.162 121.218 119.914 0.237 0.000 2.453 11 V HA -0.209 3.911 4.120 0.000 0.000 0.247 11 V C 1.549 177.758 176.094 0.191 0.000 1.048 11 V CA 1.694 64.186 62.300 0.320 0.000 1.049 11 V CB -0.365 31.688 31.823 0.384 0.000 0.672 11 V HN 0.316 nan 8.190 nan 0.000 0.457 12 D N -0.039 120.433 120.400 0.121 0.000 2.117 12 D HA -0.107 4.533 4.640 0.000 0.000 0.198 12 D C 2.387 178.622 176.300 -0.109 0.000 0.982 12 D CA 0.871 54.861 54.000 -0.018 0.000 0.828 12 D CB -0.230 40.589 40.800 0.032 0.000 0.967 12 D HN 0.211 nan 8.370 nan 0.000 0.464 13 R N 0.606 120.984 120.500 -0.204 0.000 2.189 13 R HA 0.044 4.384 4.340 0.000 0.000 0.223 13 R C 1.887 178.139 176.300 -0.080 0.000 1.092 13 R CA 0.606 56.595 56.100 -0.185 0.000 0.989 13 R CB -0.373 29.558 30.300 -0.614 0.000 0.876 13 R HN 0.122 nan 8.270 nan 0.000 0.457 14 A N 0.477 123.258 122.820 -0.065 0.000 1.975 14 A HA 0.039 4.359 4.320 0.000 0.000 0.215 14 A C 2.171 179.734 177.584 -0.036 0.000 1.170 14 A CA 0.421 52.404 52.037 -0.090 0.000 0.656 14 A CB -0.152 18.796 19.000 -0.086 0.000 0.821 14 A HN 0.131 nan 8.150 nan 0.000 0.449 15 I N -1.598 118.956 120.570 -0.027 0.000 2.315 15 I HA -0.192 3.978 4.170 0.000 0.000 0.248 15 I C 2.175 178.266 176.117 -0.044 0.000 1.117 15 I CA 1.038 62.299 61.300 -0.065 0.000 1.404 15 I CB -0.322 37.596 38.000 -0.135 0.000 1.071 15 I HN 0.243 nan 8.210 nan 0.000 0.419 16 F N 1.276 121.208 119.950 -0.031 0.000 2.075 16 F HA -0.213 4.314 4.527 0.000 0.000 0.297 16 F C 2.672 178.442 175.800 -0.050 0.000 1.113 16 F CA 1.331 59.312 58.000 -0.033 0.000 1.218 16 F CB -1.147 37.833 39.000 -0.033 0.000 0.984 16 F HN 0.003 nan 8.300 nan 0.000 0.472 17 A N -0.046 122.856 122.820 0.137 0.000 1.940 17 A HA -0.178 4.142 4.320 0.000 0.000 0.219 17 A C 2.337 179.921 177.584 -0.001 0.000 1.176 17 A CA 1.626 53.682 52.037 0.032 0.000 0.631 17 A CB -1.142 17.839 19.000 -0.031 0.000 0.814 17 A HN 0.411 nan 8.150 nan 0.000 0.446 18 L N -1.120 120.093 121.223 -0.017 0.000 2.093 18 L HA -0.164 4.176 4.340 0.000 0.000 0.208 18 L C 3.096 179.911 176.870 -0.093 0.000 1.085 18 L CA 0.912 55.716 54.840 -0.060 0.000 0.755 18 L CB -0.517 41.511 42.059 -0.052 0.000 0.904 18 L HN 0.461 nan 8.230 nan 0.000 0.435 19 A N 0.053 122.859 122.820 -0.022 0.000 1.902 19 A HA -0.253 4.067 4.320 0.000 0.000 0.217 19 A C 2.163 179.740 177.584 -0.011 0.000 1.181 19 A CA 1.816 53.849 52.037 -0.008 0.000 0.623 19 A CB -0.459 18.590 19.000 0.080 0.000 0.818 19 A HN 0.384 nan 8.150 nan 0.000 0.443 20 E N 0.436 120.645 120.200 0.016 0.000 2.118 20 E HA -0.189 4.161 4.350 0.000 0.000 0.195 20 E C 1.727 178.316 176.600 -0.018 0.000 0.992 20 E CA 1.672 58.074 56.400 0.004 0.000 0.804 20 E CB -0.113 29.592 29.700 0.007 0.000 0.741 20 E HN 0.423 nan 8.360 nan 0.000 0.458 21 K N -0.215 120.156 120.400 -0.048 0.000 2.305 21 K HA 0.072 4.392 4.320 0.000 0.000 0.199 21 K C 2.050 178.566 176.600 -0.140 0.000 1.047 21 K CA 0.428 56.690 56.287 -0.042 0.000 0.976 21 K CB -0.048 32.461 32.500 0.016 0.000 0.765 21 K HN 0.285 nan 8.250 nan 0.000 0.474 22 L N 0.434 121.512 121.223 -0.241 0.000 2.492 22 L HA 0.016 4.356 4.340 0.000 0.000 0.223 22 L C 2.329 179.187 176.870 -0.021 0.000 1.132 22 L CA 0.384 55.082 54.840 -0.237 0.000 0.850 22 L CB -0.087 41.814 42.059 -0.263 0.000 0.966 22 L HN 0.099 nan 8.230 nan 0.000 0.454 23 R N -0.121 120.370 120.500 -0.015 0.000 2.073 23 R HA -0.183 4.157 4.340 0.000 0.000 0.234 23 R C 2.098 178.414 176.300 0.027 0.000 1.134 23 R CA 1.152 57.256 56.100 0.006 0.000 0.952 23 R CB -0.293 30.009 30.300 0.002 0.000 0.850 23 R HN 0.274 nan 8.270 nan 0.000 0.433 24 E N 0.361 120.591 120.200 0.050 0.000 2.209 24 E HA -0.231 4.119 4.350 0.000 0.000 0.196 24 E C 1.506 178.177 176.600 0.118 0.000 0.993 24 E CA 1.206 57.650 56.400 0.073 0.000 0.819 24 E CB -0.040 29.714 29.700 0.090 0.000 0.745 24 E HN 0.353 nan 8.360 nan 0.000 0.477 25 Y N 1.018 121.324 120.300 0.010 0.000 2.420 25 Y HA 0.071 4.621 4.550 0.000 0.000 0.292 25 Y C 0.162 176.067 175.900 0.007 0.000 1.119 25 Y CA 1.016 59.134 58.100 0.030 0.000 1.229 25 Y CB 0.252 38.741 38.460 0.049 0.000 1.026 25 Y HN -0.179 nan 8.280 nan 0.000 0.554 26 K N 0.911 121.252 120.400 -0.099 0.000 4.868 26 K HA -0.174 4.146 4.320 0.000 0.000 0.314 26 K C -2.821 173.602 176.600 -0.295 0.000 0.932 26 K CA 0.291 56.477 56.287 -0.168 0.000 0.998 26 K CB -1.042 31.367 32.500 -0.153 0.000 1.704 26 K HN 0.266 nan 8.250 nan 0.000 0.426 27 P HA 0.066 nan 4.420 nan 0.000 0.275 27 P C -0.032 177.226 177.300 -0.070 0.000 1.228 27 P CA -0.331 62.723 63.100 -0.078 0.000 0.786 27 P CB 0.752 32.515 31.700 0.104 0.000 0.927 28 D N 0.246 120.612 120.400 -0.056 0.000 2.324 28 D HA 0.086 4.726 4.640 0.000 0.000 0.212 28 D C 0.217 176.510 176.300 -0.011 0.000 0.984 28 D CA 1.036 55.012 54.000 -0.040 0.000 0.885 28 D CB 0.424 41.199 40.800 -0.042 0.000 0.996 28 D HN 0.078 nan 8.370 nan 0.000 0.505 29 V N 1.085 121.006 119.914 0.012 0.000 2.971 29 V HA 0.386 4.506 4.120 0.000 0.000 0.309 29 V C -0.667 175.449 176.094 0.037 0.000 1.130 29 V CA -0.806 61.506 62.300 0.020 0.000 0.964 29 V CB 3.128 34.964 31.823 0.021 0.000 1.029 29 V HN -0.130 nan 8.190 nan 0.000 0.427 30 I N 4.597 125.182 120.570 0.025 0.000 2.362 30 I HA 0.446 4.616 4.170 0.000 0.000 0.289 30 I C -0.960 175.168 176.117 0.018 0.000 0.994 30 I CA -0.555 60.761 61.300 0.025 0.000 1.158 30 I CB 1.683 39.690 38.000 0.011 0.000 1.315 30 I HN 0.334 nan 8.210 nan 0.000 0.451 31 I N 5.834 126.418 120.570 0.023 0.000 2.306 31 I HA 0.310 4.480 4.170 0.000 0.000 0.288 31 I C 0.733 176.853 176.117 0.006 0.000 1.036 31 I CA -0.197 61.113 61.300 0.016 0.000 1.221 31 I CB 0.875 38.889 38.000 0.024 0.000 1.385 31 I HN 0.560 nan 8.210 nan 0.000 0.472 32 G N 6.114 114.909 108.800 -0.008 0.000 2.322 32 G HA2 0.453 4.413 3.960 0.000 0.000 0.309 32 G HA3 0.453 4.413 3.960 0.000 0.000 0.309 32 G C -0.259 174.630 174.900 -0.019 0.000 1.121 32 G CA -0.316 44.770 45.100 -0.023 0.000 0.886 32 G HN 0.334 nan 8.290 nan 0.000 0.447 33 V N 2.445 122.351 119.914 -0.013 0.000 2.479 33 V HA 0.370 4.490 4.120 0.000 0.000 0.281 33 V C 1.118 177.205 176.094 -0.012 0.000 1.031 33 V CA -0.414 61.885 62.300 -0.003 0.000 1.038 33 V CB 0.556 32.389 31.823 0.016 0.000 0.981 33 V HN 0.948 nan 8.190 nan 0.000 0.478 34 A N 5.689 128.505 122.820 -0.008 0.000 2.440 34 A HA 0.386 4.706 4.320 0.000 0.000 0.251 34 A C 1.078 178.678 177.584 0.027 0.000 1.089 34 A CA -0.074 51.960 52.037 -0.004 0.000 0.779 34 A CB 0.130 19.128 19.000 -0.003 0.000 1.022 34 A HN 0.914 nan 8.150 nan 0.000 0.492 35 R N 1.945 122.473 120.500 0.048 0.000 2.316 35 R HA 0.080 4.420 4.340 0.000 0.000 0.201 35 R C 2.028 178.314 176.300 -0.023 0.000 0.888 35 R CA 0.703 56.813 56.100 0.017 0.000 1.041 35 R CB 0.326 30.663 30.300 0.062 0.000 1.115 35 R HN 0.815 nan 8.270 nan 0.000 0.559 36 G N 0.001 108.845 108.800 0.074 0.000 2.509 36 G HA2 -0.168 3.792 3.960 0.000 0.000 0.218 36 G HA3 -0.168 3.792 3.960 0.000 0.000 0.218 36 G C 1.233 176.086 174.900 -0.078 0.000 1.124 36 G CA 0.817 46.006 45.100 0.149 0.000 0.776 36 G HN 0.401 nan 8.290 nan 0.000 0.547 37 G N 0.719 109.466 108.800 -0.087 0.000 2.453 37 G HA2 -0.003 3.958 3.960 0.000 0.000 0.215 37 G HA3 -0.003 3.958 3.960 0.000 0.000 0.215 37 G C 1.717 176.507 174.900 -0.184 0.000 1.147 37 G CA 0.351 45.385 45.100 -0.110 0.000 0.802 37 G HN 0.398 nan 8.290 nan 0.000 0.535 38 L N 0.361 121.463 121.223 -0.202 0.000 1.991 38 L HA -0.202 4.138 4.340 0.000 0.000 0.221 38 L C 2.851 179.560 176.870 -0.269 0.000 1.079 38 L CA 1.362 56.078 54.840 -0.206 0.000 0.778 38 L CB -0.573 41.376 42.059 -0.183 0.000 0.893 38 L HN 0.170 nan 8.230 nan 0.000 0.437 39 I N -0.547 119.750 120.570 -0.455 0.000 2.163 39 I HA -0.232 3.938 4.170 0.000 0.000 0.243 39 I C -0.166 175.778 176.117 -0.288 0.000 1.085 39 I CA 1.652 62.700 61.300 -0.420 0.000 1.347 39 I CB -1.498 36.105 38.000 -0.661 0.000 1.044 39 I HN 0.228 nan 8.210 nan 0.000 0.408 40 P HA -0.158 nan 4.420 nan 0.000 0.215 40 P C 1.541 178.775 177.300 -0.110 0.000 1.157 40 P CA 1.831 64.844 63.100 -0.146 0.000 0.868 40 P CB -0.030 31.608 31.700 -0.103 0.000 0.788 41 A N -0.654 122.099 122.820 -0.111 0.000 1.940 41 A HA -0.179 4.142 4.320 0.000 0.000 0.219 41 A C 2.377 179.924 177.584 -0.063 0.000 1.176 41 A CA 1.792 53.786 52.037 -0.073 0.000 0.631 41 A CB -1.761 17.199 19.000 -0.067 0.000 0.814 41 A HN 0.027 nan 8.150 nan 0.000 0.446 42 V N 0.038 119.901 119.914 -0.084 0.000 2.287 42 V HA -0.290 3.830 4.120 0.000 0.000 0.248 42 V C 2.716 178.783 176.094 -0.045 0.000 1.053 42 V CA 2.382 64.644 62.300 -0.064 0.000 1.027 42 V CB -0.720 31.050 31.823 -0.087 0.000 0.646 42 V HN 0.556 nan 8.190 nan 0.000 0.447 43 R N -0.597 119.859 120.500 -0.075 0.000 2.075 43 R HA -0.066 4.274 4.340 0.000 0.000 0.232 43 R C 2.275 178.553 176.300 -0.035 0.000 1.126 43 R CA 1.299 57.352 56.100 -0.078 0.000 0.963 43 R CB -0.416 29.799 30.300 -0.142 0.000 0.858 43 R HN 0.419 nan 8.270 nan 0.000 0.435 44 L N 0.255 121.453 121.223 -0.042 0.000 2.093 44 L HA -0.167 4.173 4.340 0.000 0.000 0.208 44 L C 2.721 179.596 176.870 0.008 0.000 1.085 44 L CA 1.069 55.896 54.840 -0.020 0.000 0.755 44 L CB -0.504 41.534 42.059 -0.034 0.000 0.904 44 L HN 0.235 nan 8.230 nan 0.000 0.435 45 S N -0.764 114.942 115.700 0.009 0.000 2.359 45 S HA -0.309 4.161 4.470 0.000 0.000 0.223 45 S C 2.207 176.831 174.600 0.040 0.000 1.039 45 S CA 1.729 59.939 58.200 0.018 0.000 1.042 45 S CB -0.382 62.827 63.200 0.015 0.000 0.915 45 S HN 0.543 nan 8.310 nan 0.000 0.439 46 H N 0.789 119.845 119.070 -0.023 0.000 2.372 46 H HA 0.106 4.662 4.556 0.000 0.000 0.301 46 H C 2.183 177.516 175.328 0.007 0.000 1.065 46 H CA 1.608 57.650 56.048 -0.010 0.000 1.364 46 H CB -0.412 29.342 29.762 -0.013 0.000 1.406 46 H HN 0.489 nan 8.280 nan 0.000 0.521 47 I N 1.068 121.747 120.570 0.183 0.000 2.264 47 I HA -0.257 3.913 4.170 0.000 0.000 0.248 47 I C 1.682 177.824 176.117 0.042 0.000 1.111 47 I CA 0.864 62.256 61.300 0.154 0.000 1.382 47 I CB -0.145 37.949 38.000 0.157 0.000 1.060 47 I HN 0.163 nan 8.210 nan 0.000 0.418 48 L N 1.269 122.497 121.223 0.008 0.000 2.718 48 L HA 0.185 4.525 4.340 0.000 0.000 0.242 48 L C 0.925 177.765 176.870 -0.050 0.000 1.203 48 L CA 0.090 54.921 54.840 -0.015 0.000 1.011 48 L CB -0.822 41.231 42.059 -0.010 0.000 1.250 48 L HN 0.486 nan 8.230 nan 0.000 0.437 49 G N 0.318 109.059 108.800 -0.097 0.000 2.303 49 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 49 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 49 G C 0.090 174.911 174.900 -0.132 0.000 1.106 49 G CA -0.050 44.974 45.100 -0.126 0.000 0.900 49 G HN 0.614 nan 8.290 nan 0.000 0.495 50 D N -1.494 118.800 120.400 -0.177 0.000 2.751 50 D HA -0.229 4.411 4.640 0.000 0.000 0.233 50 D C 1.288 177.556 176.300 -0.054 0.000 1.149 50 D CA 1.481 55.414 54.000 -0.112 0.000 0.682 50 D CB -1.256 39.480 40.800 -0.106 0.000 1.068 50 D HN 1.500 nan 8.370 nan 0.000 0.429 51 I N -2.976 117.569 120.570 -0.042 0.000 2.938 51 I HA 0.334 4.504 4.170 0.000 0.000 0.285 51 I C -1.628 174.481 176.117 -0.014 0.000 1.182 51 I CA -1.623 59.661 61.300 -0.026 0.000 1.388 51 I CB 0.300 38.287 38.000 -0.022 0.000 1.390 51 I HN -0.205 nan 8.210 nan 0.000 0.600 52 P HA 0.049 nan 4.420 nan 0.000 0.266 52 P C -0.956 176.344 177.300 0.000 0.000 1.195 52 P CA -0.089 63.009 63.100 -0.004 0.000 0.768 52 P CB 1.117 32.816 31.700 -0.002 0.000 0.838 53 L N 3.325 124.548 121.223 -0.001 0.000 2.341 53 L HA 0.503 4.843 4.340 0.000 0.000 0.278 53 L C -0.336 176.533 176.870 -0.001 0.000 1.005 53 L CA -0.338 54.500 54.840 -0.002 0.000 0.818 53 L CB 1.458 43.512 42.059 -0.009 0.000 1.259 53 L HN 0.289 nan 8.230 nan 0.000 0.418 54 K N 3.498 123.900 120.400 0.003 0.000 2.340 54 K HA 0.823 5.143 4.320 0.000 0.000 0.244 54 K C -1.561 175.040 176.600 0.002 0.000 0.973 54 K CA -0.990 55.303 56.287 0.010 0.000 0.828 54 K CB 2.700 35.215 32.500 0.025 0.000 1.226 54 K HN 0.395 nan 8.250 nan 0.000 0.437 55 V N 2.215 122.132 119.914 0.005 0.000 2.823 55 V HA 0.568 4.688 4.120 0.000 0.000 0.312 55 V C -0.850 175.250 176.094 0.010 0.000 1.072 55 V CA -0.914 61.385 62.300 -0.003 0.000 0.937 55 V CB 2.097 33.910 31.823 -0.017 0.000 1.013 55 V HN 0.699 nan 8.190 nan 0.000 0.430 56 I N 2.187 122.759 120.570 0.003 0.000 2.607 56 I HA 0.545 4.715 4.170 0.000 0.000 0.290 56 I C -2.019 174.093 176.117 -0.008 0.000 1.129 56 I CA -0.253 61.048 61.300 0.003 0.000 1.042 56 I CB 2.182 40.184 38.000 0.004 0.000 1.242 56 I HN 0.633 nan 8.210 nan 0.000 0.421 57 D N 6.439 126.828 120.400 -0.017 0.000 2.492 57 D HA 0.495 5.136 4.640 0.000 0.000 0.248 57 D C -1.390 174.867 176.300 -0.072 0.000 1.101 57 D CA -0.087 53.896 54.000 -0.028 0.000 0.840 57 D CB 2.320 43.110 40.800 -0.017 0.000 1.209 57 D HN 0.174 nan 8.370 nan 0.000 0.524 58 V N 3.984 123.844 119.914 -0.090 0.000 2.444 58 V HA 0.457 4.577 4.120 0.000 0.000 0.294 58 V C -0.025 175.918 176.094 -0.252 0.000 1.022 58 V CA -0.746 61.427 62.300 -0.212 0.000 0.850 58 V CB 1.655 33.352 31.823 -0.209 0.000 0.992 58 V HN 0.324 nan 8.190 nan 0.000 0.426 59 K N 3.373 123.520 120.400 -0.421 0.000 2.259 59 K HA 0.759 5.079 4.320 0.000 0.000 0.249 59 K C -1.303 174.857 176.600 -0.734 0.000 0.942 59 K CA -0.397 55.631 56.287 -0.431 0.000 0.816 59 K CB 1.690 33.895 32.500 -0.491 0.000 1.155 59 K HN 0.419 nan 8.250 nan 0.000 0.428 60 F N 2.272 121.999 119.950 -0.371 0.000 2.444 60 F HA 0.424 4.952 4.527 0.000 0.000 0.342 60 F C -0.470 175.225 175.800 -0.175 0.000 1.121 60 F CA -0.466 57.380 58.000 -0.258 0.000 0.997 60 F CB 1.037 39.978 39.000 -0.098 0.000 1.130 60 F HN 0.352 nan 8.300 nan 0.000 0.454 61 Y N 2.315 122.699 120.300 0.139 0.000 2.364 61 Y HA 0.452 5.003 4.550 0.000 0.000 0.340 61 Y C 0.150 176.097 175.900 0.080 0.000 0.975 61 Y CA -1.418 56.733 58.100 0.086 0.000 1.089 61 Y CB 1.756 40.240 38.460 0.040 0.000 1.192 61 Y HN 0.469 nan 8.280 nan 0.000 0.454 68 G N 1.793 110.611 108.800 0.031 0.000 2.712 68 G HA2 -0.148 3.812 3.960 0.000 0.000 0.686 68 G HA3 -0.148 3.812 3.960 0.000 0.000 0.686 68 G C -1.102 173.838 174.900 0.066 0.000 1.181 68 G CA -0.898 44.225 45.100 0.039 0.000 0.762 68 G HN 0.491 nan 8.290 nan 0.000 0.641 69 E N 0.893 121.140 120.200 0.078 0.000 2.134 69 E HA 0.452 4.802 4.350 0.000 0.000 0.278 69 E C -0.255 176.448 176.600 0.171 0.000 0.959 69 E CA -0.730 55.752 56.400 0.137 0.000 0.783 69 E CB 1.115 30.898 29.700 0.138 0.000 1.095 69 E HN 0.462 nan 8.360 nan 0.000 0.399 70 K N 3.408 123.903 120.400 0.159 0.000 2.244 70 K HA 0.397 4.717 4.320 0.000 0.000 0.260 70 K C -2.572 174.038 176.600 0.016 0.000 0.951 70 K CA -2.300 54.050 56.287 0.104 0.000 0.826 70 K CB 0.668 33.208 32.500 0.067 0.000 1.108 70 K HN 0.176 nan 8.250 nan 0.000 0.433 71 P HA 0.124 nan 4.420 nan 0.000 0.275 71 P C -0.745 176.320 177.300 -0.392 0.000 1.227 71 P CA -0.461 62.294 63.100 -0.576 0.000 0.781 71 P CB 0.995 32.324 31.700 -0.618 0.000 0.906 72 V N 4.248 123.861 119.914 -0.501 0.000 2.656 72 V HA 0.252 4.372 4.120 0.000 0.000 0.307 72 V C 0.464 176.393 176.094 -0.275 0.000 1.051 72 V CA -0.764 61.356 62.300 -0.301 0.000 0.893 72 V CB 2.095 33.759 31.823 -0.265 0.000 0.999 72 V HN 0.392 nan 8.190 nan 0.000 0.426 73 I N 4.114 124.590 120.570 -0.156 0.000 2.241 73 I HA 0.132 4.302 4.170 0.000 0.000 0.294 73 I C 1.637 177.715 176.117 -0.064 0.000 1.145 73 I CA 0.353 61.586 61.300 -0.112 0.000 1.261 73 I CB 0.097 38.054 38.000 -0.071 0.000 1.475 73 I HN 0.681 nan 8.210 nan 0.000 0.533 74 T N 5.927 120.439 114.554 -0.070 0.000 2.652 74 T HA -0.008 4.343 4.350 0.000 0.000 0.267 74 T C 1.041 175.742 174.700 0.002 0.000 1.039 74 T CA 1.420 63.508 62.100 -0.020 0.000 1.153 74 T CB 0.055 68.912 68.868 -0.018 0.000 0.863 74 T HN 0.359 nan 8.240 nan 0.000 0.428 75 I N 2.831 123.400 120.570 -0.002 0.000 2.439 75 I HA 0.310 4.480 4.170 0.000 0.000 0.283 75 I C -2.498 173.639 176.117 0.033 0.000 1.023 75 I CA -2.559 58.753 61.300 0.021 0.000 1.100 75 I CB 2.608 40.614 38.000 0.010 0.000 1.238 75 I HN -0.001 nan 8.210 nan 0.000 0.445 76 P HA 0.288 nan 4.420 nan 0.000 0.276 76 P C -0.444 176.930 177.300 0.124 0.000 1.244 76 P CA -0.319 62.819 63.100 0.064 0.000 0.801 76 P CB 1.406 33.128 31.700 0.038 0.000 1.006 77 I N 2.200 122.810 120.570 0.066 0.000 2.379 77 I HA 0.087 4.257 4.170 0.000 0.000 0.290 77 I C 0.846 177.012 176.117 0.082 0.000 1.063 77 I CA -0.176 61.172 61.300 0.080 0.000 1.351 77 I CB -0.321 37.699 38.000 0.034 0.000 1.410 77 I HN 0.331 nan 8.210 nan 0.000 0.505 78 H N 4.605 123.671 119.070 -0.006 0.000 2.548 78 H HA 0.595 5.151 4.556 0.000 0.000 0.331 78 H C 0.627 175.953 175.328 -0.004 0.000 1.093 78 H CA 0.846 56.892 56.048 -0.005 0.000 1.367 78 H CB 1.193 30.952 29.762 -0.005 0.000 1.455 78 H HN 0.850 nan 8.280 nan 0.000 0.519 79 G N 2.717 111.528 108.800 0.018 0.000 2.627 79 G HA2 -0.105 3.855 3.960 0.000 0.000 0.214 79 G HA3 -0.105 3.855 3.960 0.000 0.000 0.214 79 G C -1.007 173.889 174.900 -0.007 0.000 1.331 79 G CA -0.234 44.875 45.100 0.015 0.000 0.891 79 G HN 0.867 nan 8.290 nan 0.000 0.539 80 D N -1.190 119.210 120.400 0.000 0.000 2.533 80 D HA 0.621 5.261 4.640 0.000 0.000 0.247 80 D C 0.487 176.790 176.300 0.005 0.000 1.056 80 D CA -0.793 53.206 54.000 -0.003 0.000 1.054 80 D CB 1.468 42.264 40.800 -0.007 0.000 1.400 80 D HN 0.741 nan 8.370 nan 0.000 0.533 81 L N -0.121 121.106 121.223 0.006 0.000 3.366 81 L HA 0.237 4.577 4.340 0.000 0.000 0.304 81 L C 0.246 177.121 176.870 0.009 0.000 1.292 81 L CA -0.529 54.318 54.840 0.011 0.000 1.012 81 L CB 0.286 42.355 42.059 0.018 0.000 1.414 81 L HN 0.092 nan 8.230 nan 0.000 0.603 82 K N 1.960 122.363 120.400 0.004 0.000 2.472 82 K HA -0.082 4.238 4.320 0.000 0.000 0.280 82 K C 0.795 177.396 176.600 0.002 0.000 1.028 82 K CA 0.576 56.865 56.287 0.003 0.000 1.045 82 K CB 0.333 32.833 32.500 0.000 0.000 0.902 82 K HN 0.223 nan 8.250 nan 0.000 0.478 83 D N 1.436 121.838 120.400 0.003 0.000 2.837 83 D HA -0.191 4.449 4.640 0.000 0.000 0.195 83 D C -0.849 175.447 176.300 -0.007 0.000 1.033 83 D CA 1.365 55.364 54.000 -0.002 0.000 1.021 83 D CB -0.189 40.607 40.800 -0.006 0.000 1.101 83 D HN 0.566 nan 8.370 nan 0.000 0.431 84 K N 0.978 121.377 120.400 -0.001 0.000 2.249 84 K HA 0.326 4.646 4.320 0.000 0.000 0.280 84 K C 0.430 177.032 176.600 0.003 0.000 1.033 84 K CA -0.327 55.956 56.287 -0.006 0.000 0.946 84 K CB 0.855 33.357 32.500 0.002 0.000 1.005 84 K HN 0.070 nan 8.250 nan 0.000 0.469 85 R N 2.278 122.762 120.500 -0.027 0.000 2.242 85 R HA 0.138 4.478 4.340 0.000 0.000 0.334 85 R C -0.408 175.938 176.300 0.075 0.000 1.071 85 R CA -0.268 55.824 56.100 -0.014 0.000 0.922 85 R CB 0.453 30.615 30.300 -0.230 0.000 1.023 85 R HN 0.298 nan 8.270 nan 0.000 0.458 86 V N 3.913 123.920 119.914 0.154 0.000 2.716 86 V HA 0.391 4.511 4.120 0.000 0.000 0.304 86 V C 0.071 176.298 176.094 0.221 0.000 1.053 86 V CA -0.651 61.739 62.300 0.150 0.000 0.984 86 V CB 2.111 33.990 31.823 0.093 0.000 1.021 86 V HN 0.374 nan 8.190 nan 0.000 0.467 87 V N 4.483 124.489 119.914 0.153 0.000 2.569 87 V HA 0.461 4.581 4.120 0.000 0.000 0.301 87 V C -0.464 175.667 176.094 0.062 0.000 1.044 87 V CA -0.337 62.031 62.300 0.113 0.000 0.874 87 V CB 1.710 33.603 31.823 0.116 0.000 1.002 87 V HN 0.653 nan 8.190 nan 0.000 0.424 88 I N 4.981 125.580 120.570 0.049 0.000 2.342 88 I HA 0.446 4.616 4.170 0.000 0.000 0.291 88 I C -0.329 175.806 176.117 0.031 0.000 1.010 88 I CA -0.526 60.796 61.300 0.036 0.000 1.308 88 I CB 1.622 39.644 38.000 0.036 0.000 1.400 88 I HN 0.284 nan 8.210 nan 0.000 0.488 89 V N 5.547 125.472 119.914 0.017 0.000 2.513 89 V HA 0.530 4.650 4.120 0.000 0.000 0.299 89 V C -0.423 175.672 176.094 0.001 0.000 1.035 89 V CA -0.397 61.908 62.300 0.008 0.000 0.889 89 V CB 1.925 33.740 31.823 -0.013 0.000 0.988 89 V HN 0.670 nan 8.190 nan 0.000 0.440 90 D N 1.085 121.490 120.400 0.008 0.000 2.599 90 D HA 0.261 4.901 4.640 0.000 0.000 0.252 90 D C -0.041 176.255 176.300 -0.006 0.000 1.232 90 D CA -0.335 53.667 54.000 0.004 0.000 0.819 90 D CB 2.540 43.356 40.800 0.028 0.000 1.401 90 D HN 0.588 nan 8.370 nan 0.000 0.429 91 D N -0.048 120.322 120.400 -0.050 0.000 2.137 91 D HA 0.022 4.662 4.640 0.000 0.000 0.202 91 D C 0.797 177.100 176.300 0.006 0.000 0.970 91 D CA 0.645 54.528 54.000 -0.196 0.000 0.837 91 D CB 0.400 40.800 40.800 -0.666 0.000 0.981 91 D HN 0.062 nan 8.370 nan 0.000 0.475 92 V N -0.791 119.177 119.914 0.091 0.000 2.969 92 V HA 0.410 4.530 4.120 0.000 0.000 0.304 92 V C -1.642 174.491 176.094 0.066 0.000 1.192 92 V CA -0.880 61.507 62.300 0.146 0.000 0.962 92 V CB 2.263 34.247 31.823 0.268 0.000 1.045 92 V HN 0.138 nan 8.190 nan 0.000 0.428 93 S N 3.933 119.637 115.700 0.007 0.000 2.464 93 S HA 0.305 4.775 4.470 0.000 0.000 0.313 93 S C 0.246 174.816 174.600 -0.050 0.000 1.078 93 S CA -0.142 58.046 58.200 -0.019 0.000 1.096 93 S CB 0.681 63.851 63.200 -0.050 0.000 1.032 93 S HN 0.935 nan 8.310 nan 0.000 0.498 94 D N 3.129 123.530 120.400 0.001 0.000 2.429 94 D HA -0.033 4.607 4.640 0.000 0.000 0.242 94 D C 2.014 178.392 176.300 0.130 0.000 1.076 94 D CA 1.887 55.907 54.000 0.033 0.000 0.955 94 D CB -0.131 40.707 40.800 0.063 0.000 1.076 94 D HN 0.613 nan 8.370 nan 0.000 0.448 95 T N -3.570 111.044 114.554 0.100 0.000 3.023 95 T HA 0.331 4.681 4.350 0.000 0.000 0.249 95 T C 1.577 176.306 174.700 0.047 0.000 1.050 95 T CA 0.941 63.098 62.100 0.095 0.000 1.088 95 T CB 0.530 69.395 68.868 -0.005 0.000 0.946 95 T HN 0.352 nan 8.240 nan 0.000 0.480 96 G N 1.654 110.471 108.800 0.028 0.000 2.132 96 G HA2 -0.287 3.673 3.960 0.000 0.000 0.234 96 G HA3 -0.287 3.673 3.960 0.000 0.000 0.234 96 G C 0.595 175.514 174.900 0.030 0.000 0.989 96 G CA 0.612 45.728 45.100 0.027 0.000 0.676 96 G HN 0.655 nan 8.290 nan 0.000 0.522 97 K N -0.496 119.908 120.400 0.007 0.000 2.062 97 K HA 0.002 4.322 4.320 0.000 0.000 0.205 97 K C 2.563 179.261 176.600 0.162 0.000 1.051 97 K CA 1.825 58.119 56.287 0.011 0.000 0.941 97 K CB -0.156 32.230 32.500 -0.190 0.000 0.719 97 K HN 0.323 nan 8.250 nan 0.000 0.440 98 T N 1.799 116.457 114.554 0.174 0.000 2.732 98 T HA -0.038 4.312 4.350 0.000 0.000 0.261 98 T C 1.768 176.548 174.700 0.132 0.000 1.040 98 T CA 0.982 63.232 62.100 0.250 0.000 1.145 98 T CB -0.136 68.861 68.868 0.215 0.000 0.866 98 T HN 0.128 nan 8.240 nan 0.000 0.427 99 L N 0.807 122.083 121.223 0.089 0.000 2.129 99 L HA -0.156 4.184 4.340 0.000 0.000 0.212 99 L C 2.645 179.547 176.870 0.054 0.000 1.087 99 L CA 1.493 56.368 54.840 0.060 0.000 0.757 99 L CB -0.545 41.541 42.059 0.045 0.000 0.896 99 L HN 0.373 nan 8.230 nan 0.000 0.434 100 E N -0.713 119.524 120.200 0.062 0.000 2.208 100 E HA -0.135 4.215 4.350 0.000 0.000 0.193 100 E C 2.224 178.855 176.600 0.052 0.000 0.988 100 E CA 0.679 57.109 56.400 0.052 0.000 0.828 100 E CB 0.202 29.932 29.700 0.050 0.000 0.763 100 E HN 0.283 nan 8.360 nan 0.000 0.478 101 V N 0.355 120.310 119.914 0.069 0.000 2.453 101 V HA -0.185 3.936 4.120 0.000 0.000 0.247 101 V C 2.186 178.291 176.094 0.018 0.000 1.048 101 V CA 1.013 63.337 62.300 0.040 0.000 1.049 101 V CB -0.065 31.775 31.823 0.029 0.000 0.672 101 V HN 0.131 nan 8.190 nan 0.000 0.457 102 V N 0.024 119.954 119.914 0.027 0.000 2.270 102 V HA -0.246 3.874 4.120 0.000 0.000 0.245 102 V C 2.235 178.341 176.094 0.020 0.000 1.043 102 V CA 2.113 64.424 62.300 0.018 0.000 1.014 102 V CB -0.509 31.329 31.823 0.025 0.000 0.645 102 V HN 0.410 nan 8.190 nan 0.000 0.447 103 I N 0.034 120.619 120.570 0.026 0.000 2.145 103 I HA -0.344 3.826 4.170 0.000 0.000 0.244 103 I C 2.614 178.743 176.117 0.020 0.000 1.075 103 I CA 2.035 63.350 61.300 0.024 0.000 1.332 103 I CB -0.459 37.557 38.000 0.025 0.000 1.033 103 I HN 0.425 nan 8.210 nan 0.000 0.410 104 E N 0.155 120.366 120.200 0.017 0.000 2.072 104 E HA -0.269 4.081 4.350 0.000 0.000 0.191 104 E C 2.036 178.640 176.600 0.007 0.000 0.985 104 E CA 1.118 57.526 56.400 0.012 0.000 0.801 104 E CB -0.064 29.643 29.700 0.011 0.000 0.750 104 E HN 0.313 nan 8.360 nan 0.000 0.452 105 E N 0.494 120.697 120.200 0.004 0.000 2.204 105 E HA -0.127 4.223 4.350 0.000 0.000 0.195 105 E C 1.825 178.427 176.600 0.002 0.000 0.990 105 E CA 0.598 56.997 56.400 -0.003 0.000 0.821 105 E CB 0.092 29.787 29.700 -0.008 0.000 0.750 105 E HN 0.028 nan 8.360 nan 0.000 0.477 106 V N 0.366 120.286 119.914 0.010 0.000 2.407 106 V HA -0.139 3.981 4.120 0.000 0.000 0.245 106 V C 2.082 178.185 176.094 0.014 0.000 1.041 106 V CA 1.625 63.934 62.300 0.015 0.000 1.040 106 V CB -0.297 31.541 31.823 0.025 0.000 0.671 106 V HN 0.203 nan 8.190 nan 0.000 0.455 107 K N 0.162 120.571 120.400 0.014 0.000 2.147 107 K HA -0.176 4.144 4.320 0.000 0.000 0.205 107 K C 2.141 178.745 176.600 0.007 0.000 1.049 107 K CA 1.243 57.538 56.287 0.013 0.000 0.936 107 K CB -0.170 32.338 32.500 0.013 0.000 0.722 107 K HN 0.398 nan 8.250 nan 0.000 0.446 108 K N 0.580 120.982 120.400 0.003 0.000 2.280 108 K HA -0.069 4.251 4.320 0.000 0.000 0.202 108 K C 1.828 178.426 176.600 -0.005 0.000 1.047 108 K CA 0.817 57.103 56.287 -0.003 0.000 0.942 108 K CB 0.059 32.554 32.500 -0.008 0.000 0.739 108 K HN 0.144 nan 8.250 nan 0.000 0.457 109 L N -0.953 120.269 121.223 -0.002 0.000 2.375 109 L HA 0.062 4.402 4.340 0.000 0.000 0.215 109 L C 1.024 177.895 176.870 0.002 0.000 1.108 109 L CA 0.595 55.433 54.840 -0.003 0.000 0.830 109 L CB 0.196 42.254 42.059 -0.001 0.000 0.959 109 L HN 0.443 nan 8.230 nan 0.000 0.457 110 G N 0.223 109.027 108.800 0.007 0.000 2.151 110 G HA2 -0.138 3.822 3.960 0.000 0.000 0.156 110 G HA3 -0.138 3.822 3.960 0.000 0.000 0.156 110 G C 0.275 175.183 174.900 0.014 0.000 1.017 110 G CA -0.250 44.855 45.100 0.009 0.000 0.686 110 G HN 0.387 nan 8.290 nan 0.000 0.503 111 A N 0.503 123.336 122.820 0.021 0.000 2.566 111 A HA 0.479 4.799 4.320 0.000 0.000 0.245 111 A C 1.560 179.164 177.584 0.033 0.000 1.056 111 A CA 1.499 53.555 52.037 0.031 0.000 0.757 111 A CB 0.359 19.385 19.000 0.043 0.000 0.979 111 A HN 0.715 nan 8.150 nan 0.000 0.508 112 K N 1.684 122.102 120.400 0.030 0.000 2.009 112 K HA -0.131 4.189 4.320 0.000 0.000 0.210 112 K C 0.446 177.076 176.600 0.050 0.000 1.049 112 K CA 1.891 58.196 56.287 0.029 0.000 0.929 112 K CB 0.053 32.563 32.500 0.015 0.000 0.714 112 K HN 0.820 nan 8.250 nan 0.000 0.440 113 E N 0.080 120.326 120.200 0.078 0.000 2.290 113 E HA 0.331 4.681 4.350 0.000 0.000 0.274 113 E C -1.477 175.225 176.600 0.170 0.000 0.889 113 E CA -0.527 55.950 56.400 0.128 0.000 0.760 113 E CB 1.568 31.375 29.700 0.178 0.000 1.206 113 E HN 0.165 nan 8.360 nan 0.000 0.419 114 I N 3.215 123.860 120.570 0.126 0.000 2.404 114 I HA 0.449 4.619 4.170 0.000 0.000 0.293 114 I C -0.365 175.786 176.117 0.057 0.000 0.992 114 I CA -0.794 60.567 61.300 0.102 0.000 1.149 114 I CB 1.676 39.712 38.000 0.060 0.000 1.315 114 I HN 0.237 nan 8.210 nan 0.000 0.446 115 K N 5.660 126.074 120.400 0.023 0.000 2.426 115 K HA 0.694 5.014 4.320 0.000 0.000 0.251 115 K C -1.395 175.204 176.600 -0.002 0.000 0.941 115 K CA -0.374 55.864 56.287 -0.081 0.000 0.808 115 K CB 2.131 34.392 32.500 -0.398 0.000 1.265 115 K HN 0.459 nan 8.250 nan 0.000 0.432 116 I N 2.278 122.862 120.570 0.023 0.000 2.436 116 I HA 0.617 4.787 4.170 0.000 0.000 0.289 116 I C -0.776 175.427 176.117 0.143 0.000 1.010 116 I CA -0.998 60.340 61.300 0.063 0.000 1.098 116 I CB 2.068 40.093 38.000 0.041 0.000 1.266 116 I HN 0.621 nan 8.210 nan 0.000 0.434 117 A N 5.637 128.538 122.820 0.136 0.000 2.356 117 A HA 0.822 5.142 4.320 0.000 0.000 0.310 117 A C -1.086 176.568 177.584 0.116 0.000 1.075 117 A CA -0.366 51.774 52.037 0.171 0.000 0.746 117 A CB 1.338 20.392 19.000 0.090 0.000 1.221 117 A HN 0.777 nan 8.150 nan 0.000 0.443 118 C N 1.471 120.861 119.300 0.150 0.000 2.898 118 C HA 0.472 4.932 4.460 0.000 0.000 0.304 118 C C 1.691 176.784 174.990 0.171 0.000 1.237 118 C CA -0.515 58.581 59.018 0.130 0.000 1.529 118 C CB 1.324 29.131 27.740 0.112 0.000 2.021 118 C HN 0.973 nan 8.230 nan 0.000 0.474 119 L N 1.445 122.778 121.223 0.183 0.000 2.072 119 L HA 0.143 4.483 4.340 0.000 0.000 0.205 119 L C 1.124 178.233 176.870 0.399 0.000 1.079 119 L CA 1.530 56.540 54.840 0.283 0.000 0.752 119 L CB -0.301 41.990 42.059 0.388 0.000 0.906 119 L HN 0.840 nan 8.230 nan 0.000 0.436 120 A N -0.781 122.257 122.820 0.363 0.000 2.532 120 A HA 0.770 5.090 4.320 0.000 0.000 0.290 120 A C -0.974 176.623 177.584 0.021 0.000 1.143 120 A CA -0.441 51.765 52.037 0.280 0.000 0.728 120 A CB 2.196 21.403 19.000 0.346 0.000 1.317 120 A HN -0.016 nan 8.150 nan 0.000 0.414 121 M N 0.585 120.067 119.600 -0.196 0.000 2.465 121 M HA 0.490 4.970 4.480 0.000 0.000 0.284 121 M C -2.235 173.819 176.300 -0.410 0.000 1.212 121 M CA -0.239 54.831 55.300 -0.383 0.000 0.910 121 M CB 1.934 34.051 32.600 -0.805 0.000 1.725 121 M HN 0.675 nan 8.290 nan 0.000 0.477 122 K N 3.887 124.024 120.400 -0.438 0.000 2.206 122 K HA 0.446 4.766 4.320 0.000 0.000 0.264 122 K C -2.130 174.071 176.600 -0.666 0.000 0.967 122 K CA -1.642 54.239 56.287 -0.678 0.000 0.844 122 K CB 1.814 33.761 32.500 -0.923 0.000 1.099 122 K HN 0.343 nan 8.250 nan 0.000 0.441 123 P HA -0.198 nan 4.420 nan 0.000 0.218 123 P C 0.226 177.427 177.300 -0.165 0.000 1.150 123 P CA 1.396 64.300 63.100 -0.326 0.000 0.841 123 P CB 0.018 31.569 31.700 -0.249 0.000 0.784 124 W N -1.945 119.316 121.300 -0.065 0.000 3.405 124 W HA 0.376 5.036 4.660 0.000 0.000 0.300 124 W C 0.283 176.765 176.519 -0.063 0.000 1.286 124 W CA -0.496 56.814 57.345 -0.059 0.000 1.762 124 W CB -1.821 27.603 29.460 -0.060 0.000 1.087 124 W HN -0.250 nan 8.180 nan 0.000 0.703 125 T N 1.199 115.793 114.554 0.066 0.000 2.868 125 T HA 0.195 4.546 4.350 0.000 0.000 0.292 125 T C 1.400 176.130 174.700 0.050 0.000 1.028 125 T CA 0.601 62.745 62.100 0.072 0.000 1.059 125 T CB 1.103 69.946 68.868 -0.042 0.000 0.991 125 T HN 0.236 nan 8.240 nan 0.000 0.531 126 S N 1.768 117.496 115.700 0.045 0.000 2.548 126 S HA 0.205 4.675 4.470 0.000 0.000 0.215 126 S C 0.201 174.810 174.600 0.015 0.000 0.976 126 S CA -0.328 57.890 58.200 0.029 0.000 0.908 126 S CB 0.244 63.460 63.200 0.026 0.000 0.781 126 S HN 0.431 nan 8.310 nan 0.000 0.519 127 V N 2.679 122.598 119.914 0.008 0.000 2.327 127 V HA 0.376 4.496 4.120 0.000 0.000 0.272 127 V C -0.396 175.691 176.094 -0.011 0.000 1.019 127 V CA -0.764 61.538 62.300 0.004 0.000 0.814 127 V CB 1.240 33.071 31.823 0.013 0.000 1.040 127 V HN 0.266 nan 8.190 nan 0.000 0.440 128 V N 7.217 127.125 119.914 -0.010 0.000 2.479 128 V HA 0.180 4.300 4.120 0.000 0.000 0.281 128 V C -1.767 174.342 176.094 0.025 0.000 1.031 128 V CA -1.108 61.188 62.300 -0.007 0.000 1.038 128 V CB 0.935 32.768 31.823 0.016 0.000 0.981 128 V HN 0.666 nan 8.190 nan 0.000 0.478 129 P HA 0.132 nan 4.420 nan 0.000 0.269 129 P C 0.054 177.388 177.300 0.056 0.000 1.215 129 P CA -0.113 63.047 63.100 0.099 0.000 0.780 129 P CB 0.623 32.434 31.700 0.185 0.000 0.898 130 D N -0.272 120.089 120.400 -0.066 0.000 2.277 130 D HA -0.033 4.607 4.640 0.000 0.000 0.208 130 D C -0.308 175.611 176.300 -0.635 0.000 0.962 130 D CA 1.344 55.125 54.000 -0.365 0.000 0.865 130 D CB -0.154 40.370 40.800 -0.458 0.000 0.939 130 D HN 0.437 nan 8.370 nan 0.000 0.510 131 Y N -0.594 119.697 120.300 -0.015 0.000 2.396 131 Y HA 0.417 4.967 4.550 0.000 0.000 0.332 131 Y C -0.906 175.027 175.900 0.056 0.000 1.034 131 Y CA -1.665 56.405 58.100 -0.050 0.000 1.057 131 Y CB 1.149 39.568 38.460 -0.067 0.000 1.220 131 Y HN -0.128 nan 8.280 nan 0.000 0.440 132 Y N -0.880 119.460 120.300 0.067 0.000 2.624 132 Y HA 0.725 5.275 4.550 0.000 0.000 0.334 132 Y C -1.400 174.466 175.900 -0.056 0.000 1.155 132 Y CA -1.316 56.793 58.100 0.014 0.000 1.046 132 Y CB 0.416 38.882 38.460 0.011 0.000 1.316 132 Y HN 0.299 nan 8.280 nan 0.000 0.457 133 V N 0.223 120.191 119.914 0.090 0.000 2.840 133 V HA 0.255 4.375 4.120 0.000 0.000 0.234 133 V C -0.056 175.956 176.094 -0.136 0.000 1.159 133 V CA 0.278 62.441 62.300 -0.230 0.000 1.194 133 V CB -0.053 31.377 31.823 -0.656 0.000 0.971 133 V HN 0.636 nan 8.190 nan 0.000 0.494 134 F N 1.244 121.327 119.950 0.221 0.000 2.394 134 F HA 0.594 5.121 4.527 0.000 0.000 0.340 134 F C 0.491 176.346 175.800 0.092 0.000 1.105 134 F CA -0.228 57.850 58.000 0.131 0.000 1.124 134 F CB 0.730 39.772 39.000 0.069 0.000 1.145 134 F HN -0.077 nan 8.300 nan 0.000 0.505 135 R N 2.006 122.646 120.500 0.234 0.000 2.476 135 R HA 0.623 4.963 4.340 0.000 0.000 0.305 135 R C -1.194 175.088 176.300 -0.030 0.000 0.965 135 R CA -0.204 55.921 56.100 0.041 0.000 0.867 135 R CB 1.870 32.226 30.300 0.093 0.000 1.176 135 R HN 0.838 nan 8.270 nan 0.000 0.447 136 T N 1.397 115.864 114.554 -0.144 0.000 2.775 136 T HA 0.175 4.525 4.350 0.000 0.000 0.320 136 T C -0.477 174.035 174.700 -0.314 0.000 1.597 136 T CA -0.478 61.518 62.100 -0.175 0.000 1.022 136 T CB 1.752 70.539 68.868 -0.136 0.000 1.485 136 T HN 0.721 nan 8.240 nan 0.000 0.494 137 E N 0.138 120.168 120.200 -0.282 0.000 2.465 137 E HA 0.241 4.591 4.350 0.000 0.000 0.209 137 E C 0.284 176.828 176.600 -0.094 0.000 0.951 137 E CA -0.155 56.012 56.400 -0.389 0.000 0.997 137 E CB 0.531 30.071 29.700 -0.266 0.000 1.025 137 E HN 0.377 nan 8.360 nan 0.000 0.500 138 K N 0.677 121.035 120.400 -0.071 0.000 2.229 138 K HA -0.048 4.272 4.320 0.000 0.000 0.250 138 K C -0.152 176.451 176.600 0.006 0.000 1.016 138 K CA -0.212 56.069 56.287 -0.009 0.000 0.866 138 K CB 0.363 32.830 32.500 -0.056 0.000 1.028 138 K HN 0.017 nan 8.250 nan 0.000 0.514 139 W N 3.015 124.207 121.300 -0.181 0.000 2.356 139 W HA 0.190 4.850 4.660 0.000 0.000 0.311 139 W C -0.771 175.514 176.519 -0.389 0.000 1.328 139 W CA -0.629 56.578 57.345 -0.229 0.000 1.251 139 W CB -0.288 29.040 29.460 -0.221 0.000 1.280 139 W HN 0.338 nan 8.180 nan 0.000 0.524 140 I N 6.871 127.414 120.570 -0.046 0.000 2.321 140 I HA 0.127 4.297 4.170 0.000 0.000 0.291 140 I C -0.229 175.592 176.117 -0.494 0.000 0.998 140 I CA -0.863 60.180 61.300 -0.428 0.000 1.227 140 I CB 1.365 38.965 38.000 -0.666 0.000 1.368 140 I HN -0.120 nan 8.210 nan 0.000 0.466 141 V N 7.398 126.882 119.914 -0.717 0.000 2.311 141 V HA 0.312 4.432 4.120 0.000 0.000 0.275 141 V C -0.061 175.592 176.094 -0.735 0.000 1.022 141 V CA -0.441 61.472 62.300 -0.644 0.000 0.830 141 V CB 0.405 31.749 31.823 -0.799 0.000 1.012 141 V HN 0.397 nan 8.190 nan 0.000 0.452 142 F N 6.114 125.712 119.950 -0.587 0.000 2.418 142 F HA 0.274 4.801 4.527 0.000 0.000 0.341 142 F C -0.856 174.356 175.800 -0.981 0.000 1.120 142 F CA -1.603 55.808 58.000 -0.980 0.000 1.232 142 F CB 0.785 38.864 39.000 -1.534 0.000 1.175 142 F HN 0.368 nan 8.300 nan 0.000 0.569 143 P HA -0.223 nan 4.420 nan 0.000 0.218 143 P C 0.826 177.827 177.300 -0.499 0.000 1.150 143 P CA 1.899 64.465 63.100 -0.890 0.000 0.841 143 P CB -0.161 30.439 31.700 -1.834 0.000 0.784 144 W N -0.800 120.388 121.300 -0.186 0.000 2.905 144 W HA 0.245 4.905 4.660 0.000 0.000 0.251 144 W C 0.437 177.047 176.519 0.152 0.000 1.305 144 W CA -0.279 57.136 57.345 0.117 0.000 1.465 144 W CB -1.096 28.481 29.460 0.195 0.000 1.122 144 W HN -0.106 nan 8.180 nan 0.000 0.659 145 E N 1.480 121.690 120.200 0.017 0.000 2.345 145 E HA 0.131 4.481 4.350 0.000 0.000 0.259 145 E C -0.512 176.197 176.600 0.182 0.000 1.117 145 E CA -0.592 55.873 56.400 0.109 0.000 0.913 145 E CB 0.877 30.582 29.700 0.008 0.000 1.057 145 E HN 0.023 nan 8.360 nan 0.000 0.432 146 E N 1.081 121.397 120.200 0.194 0.000 2.313 146 E HA 0.100 4.451 4.350 0.000 0.000 0.276 146 E C -0.931 175.845 176.600 0.293 0.000 1.031 146 E CA -0.521 56.016 56.400 0.229 0.000 0.857 146 E CB 0.510 30.309 29.700 0.165 0.000 1.040 146 E HN 0.218 nan 8.360 nan 0.000 0.408 147 F N 4.771 124.733 119.950 0.020 0.000 2.533 147 F HA 0.160 4.687 4.527 0.000 0.000 0.378 147 F C -1.661 174.135 175.800 -0.008 0.000 1.070 147 F CA -2.095 55.920 58.000 0.025 0.000 1.172 147 F CB -0.119 38.873 39.000 -0.014 0.000 1.085 147 F HN 0.288 nan 8.300 nan 0.000 0.552 148 P HA 0.187 nan 4.420 nan 0.000 0.271 148 P C -0.862 176.428 177.300 -0.016 0.000 1.216 148 P CA -0.175 62.913 63.100 -0.020 0.000 0.776 148 P CB 0.819 32.410 31.700 -0.181 0.000 0.881 149 V N 4.251 124.165 119.914 0.000 0.000 2.513 149 V HA 0.293 4.414 4.120 0.000 0.000 0.299 149 V C 0.200 176.283 176.094 -0.019 0.000 1.035 149 V CA -0.589 61.709 62.300 -0.005 0.000 0.889 149 V CB 1.531 33.362 31.823 0.013 0.000 0.988 149 V HN 0.345 nan 8.190 nan 0.000 0.440 150 I N 4.460 125.012 120.570 -0.029 0.000 2.315 150 I HA 0.384 4.554 4.170 0.000 0.000 0.291 150 I C 0.454 176.566 176.117 -0.008 0.000 1.006 150 I CA 0.320 61.606 61.300 -0.023 0.000 1.265 150 I CB 0.916 38.895 38.000 -0.035 0.000 1.387 150 I HN 0.666 nan 8.210 nan 0.000 0.475 151 E N 4.763 124.964 120.200 0.002 0.000 2.281 151 E HA 0.482 4.832 4.350 0.000 0.000 0.257 151 E C -0.725 175.879 176.600 0.006 0.000 0.971 151 E CA -1.223 55.180 56.400 0.005 0.000 0.839 151 E CB 1.444 31.150 29.700 0.010 0.000 1.238 151 E HN 0.329 nan 8.360 nan 0.000 0.412 152 K N 1.753 122.157 120.400 0.006 0.000 2.297 152 K HA 0.280 4.600 4.320 0.000 0.000 0.286 152 K C -0.740 175.866 176.600 0.009 0.000 1.053 152 K CA 0.168 56.459 56.287 0.006 0.000 0.940 152 K CB 0.640 33.142 32.500 0.004 0.000 1.019 152 K HN 0.384 nan 8.250 nan 0.000 0.475 153 E N 0.000 120.206 120.200 0.010 0.000 2.725 153 E HA 0.000 4.350 4.350 0.000 0.000 0.291 153 E CA 0.000 56.407 56.400 0.012 0.000 0.976 153 E CB 0.000 29.707 29.700 0.012 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440