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 1w94_1_B DATA FIRST_RESID 2 DATA SEQUENCE LLTTSRKPSQ RTRSFSQRLS RIXGWRYINR GKXSLRDVLI EARGPVAVVS DATA SEQUENCE ERHGNPARIT FLDERGGERG YILFNPSFEX KKPEXXXKAV RVSScPPGSE DATA SEQUENCE GLcNLXGLEV DESXXRDAWS IRTDEEYAWV XELXDARGTP AGFKLLIRDF DATA SEQUENCE RVG 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.781 176.870 -0.148 0.000 1.165 2 L CA 0.000 54.772 54.840 -0.114 0.000 0.813 2 L CB 0.000 42.004 42.059 -0.092 0.000 0.961 3 L N 3.952 125.154 121.223 -0.035 0.000 2.346 3 L HA 0.902 5.240 4.340 -0.002 0.000 0.276 3 L C -0.421 176.444 176.870 -0.007 0.000 1.006 3 L CA 0.349 55.197 54.840 0.014 0.000 0.817 3 L CB 2.084 44.280 42.059 0.228 0.000 1.272 3 L HN 0.769 nan 8.230 nan 0.000 0.421 4 T N 1.140 115.678 114.554 -0.026 0.000 2.618 4 T HA 0.688 5.036 4.350 -0.002 0.000 0.286 4 T C -0.573 174.171 174.700 0.073 0.000 1.027 4 T CA 0.280 62.335 62.100 -0.076 0.000 1.063 4 T CB 1.504 70.263 68.868 -0.181 0.000 1.440 4 T HN 0.810 nan 8.240 nan 0.000 0.505 5 T N -0.609 113.988 114.554 0.072 0.000 2.883 5 T HA 0.722 5.071 4.350 -0.002 0.000 0.284 5 T C 0.443 175.172 174.700 0.049 0.000 1.041 5 T CA -0.230 61.937 62.100 0.111 0.000 1.007 5 T CB 0.848 69.817 68.868 0.169 0.000 1.220 5 T HN 0.891 nan 8.240 nan 0.000 0.552 6 S N -0.070 115.660 115.700 0.051 0.000 2.606 6 S HA 0.367 4.836 4.470 -0.002 0.000 0.257 6 S C 0.270 174.885 174.600 0.025 0.000 1.327 6 S CA -0.908 57.306 58.200 0.024 0.000 0.984 6 S CB -0.063 63.147 63.200 0.017 0.000 0.941 6 S HN 0.776 nan 8.310 nan 0.000 0.576 7 R N 0.697 121.204 120.500 0.011 0.000 2.539 7 R HA 0.237 4.575 4.340 -0.002 0.000 0.275 7 R C -0.062 176.250 176.300 0.019 0.000 1.077 7 R CA -0.234 55.873 56.100 0.012 0.000 1.097 7 R CB 0.180 30.482 30.300 0.002 0.000 1.018 7 R HN 0.708 nan 8.270 nan 0.000 0.483 8 K N 0.435 120.851 120.400 0.026 0.000 3.419 8 K HA -0.133 4.185 4.320 -0.002 0.000 0.272 8 K C -2.277 174.348 176.600 0.042 0.000 0.973 8 K CA 0.070 56.376 56.287 0.031 0.000 0.749 8 K CB -1.208 31.304 32.500 0.020 0.000 1.403 8 K HN 0.493 nan 8.250 nan 0.000 0.456 9 P HA 0.059 nan 4.420 nan 0.000 0.276 9 P C 0.185 177.530 177.300 0.075 0.000 1.244 9 P CA -0.384 62.762 63.100 0.076 0.000 0.801 9 P CB 0.985 32.753 31.700 0.114 0.000 1.006 10 S N 0.752 116.496 115.700 0.074 0.000 2.606 10 S HA 0.028 4.496 4.470 -0.002 0.000 0.257 10 S C 1.334 175.990 174.600 0.093 0.000 1.327 10 S CA -0.105 58.139 58.200 0.074 0.000 0.984 10 S CB 0.331 63.572 63.200 0.069 0.000 0.941 10 S HN 0.376 nan 8.310 nan 0.000 0.576 11 Q N 0.285 120.138 119.800 0.088 0.000 2.167 11 Q HA -0.004 4.334 4.340 -0.002 0.000 0.202 11 Q C 2.352 178.429 176.000 0.129 0.000 0.970 11 Q CA 1.655 57.516 55.803 0.096 0.000 0.855 11 Q CB -0.297 28.490 28.738 0.082 0.000 0.911 11 Q HN 0.817 nan 8.270 nan 0.000 0.438 12 R N -1.023 119.563 120.500 0.143 0.000 2.081 12 R HA -0.114 4.225 4.340 -0.002 0.000 0.235 12 R C 1.803 178.254 176.300 0.250 0.000 1.131 12 R CA 1.885 58.112 56.100 0.213 0.000 0.960 12 R CB -0.285 30.119 30.300 0.174 0.000 0.856 12 R HN 0.212 nan 8.270 nan 0.000 0.436 13 T N 0.390 115.059 114.554 0.192 0.000 2.708 13 T HA -0.082 4.267 4.350 -0.002 0.000 0.266 13 T C 1.775 176.621 174.700 0.244 0.000 1.037 13 T CA 1.398 63.635 62.100 0.227 0.000 1.146 13 T CB -0.168 68.799 68.868 0.165 0.000 0.865 13 T HN 0.330 nan 8.240 nan 0.000 0.435 14 R N 0.822 121.423 120.500 0.169 0.000 2.091 14 R HA -0.092 4.246 4.340 -0.002 0.000 0.238 14 R C 2.949 179.241 176.300 -0.013 0.000 1.136 14 R CA 1.686 57.852 56.100 0.111 0.000 0.959 14 R CB -0.448 29.916 30.300 0.105 0.000 0.856 14 R HN 0.356 nan 8.270 nan 0.000 0.437 15 S N 0.238 115.963 115.700 0.042 0.000 2.371 15 S HA -0.141 4.328 4.470 -0.002 0.000 0.224 15 S C 1.809 176.338 174.600 -0.119 0.000 1.029 15 S CA 0.774 58.957 58.200 -0.028 0.000 0.978 15 S CB -0.300 62.939 63.200 0.065 0.000 0.833 15 S HN 0.379 nan 8.310 nan 0.000 0.466 16 F N 2.483 122.328 119.950 -0.175 0.000 2.126 16 F HA -0.066 4.459 4.527 -0.003 0.000 0.299 16 F C 2.308 178.058 175.800 -0.084 0.000 1.096 16 F CA 1.981 59.826 58.000 -0.259 0.000 1.255 16 F CB -0.775 38.216 39.000 -0.015 0.000 0.997 16 F HN 0.238 nan 8.300 nan 0.000 0.479 17 S N 0.165 115.802 115.700 -0.105 0.000 2.368 17 S HA -0.195 4.274 4.470 -0.002 0.000 0.224 17 S C 1.840 176.210 174.600 -0.383 0.000 1.029 17 S CA 1.282 59.388 58.200 -0.157 0.000 0.988 17 S CB -0.421 62.877 63.200 0.164 0.000 0.838 17 S HN 0.541 nan 8.310 nan 0.000 0.462 18 Q N 0.702 120.148 119.800 -0.590 0.000 2.096 18 Q HA -0.129 4.210 4.340 -0.002 0.000 0.204 18 Q C 2.428 178.189 176.000 -0.398 0.000 0.982 18 Q CA 1.262 56.689 55.803 -0.627 0.000 0.850 18 Q CB -0.187 28.210 28.738 -0.569 0.000 0.901 18 Q HN 0.409 nan 8.270 nan 0.000 0.422 19 R N 0.448 120.702 120.500 -0.409 0.000 2.066 19 R HA -0.151 4.187 4.340 -0.002 0.000 0.232 19 R C 2.297 178.259 176.300 -0.563 0.000 1.131 19 R CA 0.884 56.723 56.100 -0.436 0.000 0.955 19 R CB -0.271 29.787 30.300 -0.403 0.000 0.851 19 R HN 0.194 nan 8.270 nan 0.000 0.432 20 L N 0.726 121.586 121.223 -0.605 0.000 2.013 20 L HA -0.186 4.152 4.340 -0.002 0.000 0.212 20 L C 2.000 178.635 176.870 -0.392 0.000 1.073 20 L CA 1.997 56.518 54.840 -0.533 0.000 0.753 20 L CB -0.648 41.099 42.059 -0.521 0.000 0.890 20 L HN 0.111 nan 8.230 nan 0.000 0.432 21 S N -0.708 114.859 115.700 -0.221 0.000 2.356 21 S HA -0.172 4.297 4.470 -0.002 0.000 0.223 21 S C 1.958 176.476 174.600 -0.138 0.000 1.032 21 S CA 1.362 59.542 58.200 -0.033 0.000 1.005 21 S CB -0.265 63.016 63.200 0.135 0.000 0.867 21 S HN 0.431 nan 8.310 nan 0.000 0.449 22 R N 0.666 121.049 120.500 -0.195 0.000 2.097 22 R HA -0.022 4.316 4.340 -0.002 0.000 0.236 22 R C 1.082 177.221 176.300 -0.269 0.000 1.135 22 R CA 0.999 56.977 56.100 -0.203 0.000 0.934 22 R CB -0.632 29.537 30.300 -0.219 0.000 0.846 22 R HN 0.345 nan 8.270 nan 0.000 0.431 26 W N 0.674 121.975 121.300 0.003 0.000 2.253 26 W HA 0.683 5.342 4.660 -0.003 0.000 0.348 26 W C 0.609 177.143 176.519 0.025 0.000 1.229 26 W CA -1.481 55.875 57.345 0.018 0.000 1.335 26 W CB 0.661 30.139 29.460 0.029 0.000 1.165 26 W HN 0.042 nan 8.180 nan 0.000 0.631 27 R N 2.161 122.825 120.500 0.273 0.000 2.229 27 R HA 0.213 4.551 4.340 -0.002 0.000 0.332 27 R C -1.250 175.155 176.300 0.175 0.000 0.989 27 R CA -0.609 55.590 56.100 0.166 0.000 0.842 27 R CB 0.327 30.680 30.300 0.087 0.000 1.119 27 R HN 0.447 nan 8.270 nan 0.000 0.456 28 Y N 6.957 127.294 120.300 0.062 0.000 2.316 28 Y HA 0.298 4.846 4.550 -0.004 0.000 0.331 28 Y C -0.218 175.697 175.900 0.025 0.000 1.083 28 Y CA -0.638 57.489 58.100 0.044 0.000 1.206 28 Y CB 0.769 39.248 38.460 0.032 0.000 1.195 28 Y HN 0.485 nan 8.280 nan 0.000 0.497 29 I N 4.942 125.117 120.570 -0.659 0.000 2.608 29 I HA 0.376 4.544 4.170 -0.002 0.000 0.295 29 I C -0.995 174.594 176.117 -0.880 0.000 1.049 29 I CA -0.862 60.101 61.300 -0.562 0.000 1.063 29 I CB 1.904 39.757 38.000 -0.245 0.000 1.248 29 I HN 0.744 nan 8.210 nan 0.000 0.424 30 N N 3.767 122.190 118.700 -0.460 0.000 2.412 30 N HA -0.062 4.676 4.740 -0.002 0.000 0.258 30 N C 0.905 176.318 175.510 -0.163 0.000 1.236 30 N CA 0.057 52.980 53.050 -0.211 0.000 0.882 30 N CB 1.110 39.595 38.487 -0.004 0.000 1.066 30 N HN 0.615 nan 8.380 nan 0.000 0.465 31 R N 4.127 124.564 120.500 -0.105 0.000 2.066 31 R HA -0.031 4.308 4.340 -0.002 0.000 0.232 31 R C 1.385 177.662 176.300 -0.038 0.000 1.131 31 R CA 1.882 57.940 56.100 -0.069 0.000 0.955 31 R CB -0.948 29.335 30.300 -0.027 0.000 0.851 31 R HN 0.924 nan 8.270 nan 0.000 0.432 32 G N 0.324 109.116 108.800 -0.013 0.000 2.622 32 G HA2 -0.384 3.575 3.960 -0.002 0.000 0.307 32 G HA3 -0.384 3.575 3.960 -0.002 0.000 0.307 32 G C -0.510 174.387 174.900 -0.006 0.000 1.226 32 G CA 0.809 45.906 45.100 -0.005 0.000 0.997 32 G HN 0.436 nan 8.290 nan 0.000 0.551 36 L N 1.529 122.737 121.223 -0.024 0.000 2.127 36 L HA 0.086 4.425 4.340 -0.002 0.000 0.211 36 L C 2.704 179.558 176.870 -0.027 0.000 1.089 36 L CA 1.715 56.539 54.840 -0.027 0.000 0.757 36 L CB -1.236 40.809 42.059 -0.024 0.000 0.899 36 L HN 0.791 nan 8.230 nan 0.000 0.434 37 R N -0.830 119.656 120.500 -0.022 0.000 2.092 37 R HA -0.116 4.223 4.340 -0.002 0.000 0.231 37 R C 1.792 178.077 176.300 -0.024 0.000 1.119 37 R CA 1.299 57.387 56.100 -0.021 0.000 0.970 37 R CB -0.486 29.805 30.300 -0.016 0.000 0.864 37 R HN 0.449 nan 8.270 nan 0.000 0.440 38 D N 0.559 120.944 120.400 -0.025 0.000 2.144 38 D HA -0.097 4.542 4.640 -0.002 0.000 0.200 38 D C 1.996 178.275 176.300 -0.035 0.000 0.978 38 D CA 0.997 54.981 54.000 -0.027 0.000 0.833 38 D CB 0.113 40.898 40.800 -0.026 0.000 0.961 38 D HN 0.008 nan 8.370 nan 0.000 0.470 39 V N 1.397 121.287 119.914 -0.040 0.000 2.307 39 V HA -0.205 3.913 4.120 -0.002 0.000 0.245 39 V C 2.676 178.741 176.094 -0.049 0.000 1.045 39 V CA 1.020 63.289 62.300 -0.052 0.000 1.024 39 V CB -0.417 31.370 31.823 -0.059 0.000 0.651 39 V HN 0.179 nan 8.190 nan 0.000 0.449 40 L N -0.717 120.482 121.223 -0.041 0.000 2.189 40 L HA -0.223 4.115 4.340 -0.002 0.000 0.214 40 L C 2.256 179.107 176.870 -0.033 0.000 1.097 40 L CA 1.582 56.400 54.840 -0.037 0.000 0.764 40 L CB -0.505 41.537 42.059 -0.029 0.000 0.900 40 L HN 0.308 nan 8.230 nan 0.000 0.436 41 I N -0.709 119.843 120.570 -0.030 0.000 2.277 41 I HA -0.216 3.952 4.170 -0.002 0.000 0.243 41 I C 2.606 178.707 176.117 -0.027 0.000 1.094 41 I CA 0.829 62.113 61.300 -0.025 0.000 1.393 41 I CB -0.112 37.874 38.000 -0.022 0.000 1.078 41 I HN 0.174 nan 8.210 nan 0.000 0.417 42 E N 1.583 121.763 120.200 -0.033 0.000 2.077 42 E HA -0.206 4.142 4.350 -0.002 0.000 0.193 42 E C 2.110 178.688 176.600 -0.037 0.000 0.989 42 E CA 1.680 58.059 56.400 -0.035 0.000 0.800 42 E CB -0.214 29.459 29.700 -0.044 0.000 0.746 42 E HN 0.400 nan 8.360 nan 0.000 0.452 43 A N 0.417 123.211 122.820 -0.044 0.000 1.908 43 A HA -0.149 4.169 4.320 -0.002 0.000 0.218 43 A C 1.177 178.739 177.584 -0.037 0.000 1.181 43 A CA 1.718 53.726 52.037 -0.048 0.000 0.627 43 A CB -0.344 18.622 19.000 -0.058 0.000 0.818 43 A HN 0.246 nan 8.150 nan 0.000 0.445 44 R N -1.853 118.629 120.500 -0.030 0.000 3.741 44 R HA -0.157 4.182 4.340 -0.002 0.000 0.292 44 R C 0.402 176.687 176.300 -0.025 0.000 1.176 44 R CA 1.388 57.474 56.100 -0.023 0.000 0.794 44 R CB -2.165 28.124 30.300 -0.018 0.000 1.213 44 R HN 1.657 nan 8.270 nan 0.000 0.494 45 G N -2.974 105.807 108.800 -0.032 0.000 2.336 45 G HA2 0.342 4.300 3.960 -0.002 0.000 0.286 45 G HA3 0.342 4.300 3.960 -0.002 0.000 0.286 45 G C -3.082 171.790 174.900 -0.048 0.000 1.269 45 G CA -0.514 44.565 45.100 -0.036 0.000 0.873 45 G HN -0.011 nan 8.290 nan 0.000 0.494 46 P HA 0.421 nan 4.420 nan 0.000 0.269 46 P C -0.193 177.040 177.300 -0.111 0.000 1.209 46 P CA 0.067 63.127 63.100 -0.068 0.000 0.776 46 P CB 1.660 33.319 31.700 -0.070 0.000 0.876 47 V N 0.587 120.438 119.914 -0.105 0.000 2.914 47 V HA 0.868 4.987 4.120 -0.002 0.000 0.314 47 V C -1.249 174.727 176.094 -0.197 0.000 1.084 47 V CA -1.105 61.103 62.300 -0.153 0.000 0.963 47 V CB 1.895 33.650 31.823 -0.113 0.000 1.025 47 V HN 0.719 nan 8.190 nan 0.000 0.432 48 A N 4.473 127.114 122.820 -0.297 0.000 2.331 48 A HA 0.870 5.189 4.320 -0.002 0.000 0.320 48 A C -0.941 176.497 177.584 -0.243 0.000 1.138 48 A CA -0.610 51.174 52.037 -0.423 0.000 0.790 48 A CB 1.740 20.358 19.000 -0.637 0.000 1.206 48 A HN 1.423 nan 8.150 nan 0.000 0.470 49 V N 3.127 122.911 119.914 -0.216 0.000 2.444 49 V HA 0.339 4.457 4.120 -0.002 0.000 0.294 49 V C -0.306 175.778 176.094 -0.017 0.000 1.022 49 V CA -0.582 61.669 62.300 -0.081 0.000 0.850 49 V CB 1.525 33.312 31.823 -0.060 0.000 0.992 49 V HN 0.632 nan 8.190 nan 0.000 0.426 50 V N 5.030 124.995 119.914 0.086 0.000 2.385 50 V HA 0.479 4.597 4.120 -0.002 0.000 0.269 50 V C 0.570 176.751 176.094 0.145 0.000 1.043 50 V CA -0.035 62.382 62.300 0.196 0.000 0.906 50 V CB 1.331 33.364 31.823 0.350 0.000 0.995 50 V HN 1.032 nan 8.190 nan 0.000 0.467 51 S N 4.168 119.935 115.700 0.113 0.000 2.704 51 S HA 0.747 5.215 4.470 -0.002 0.000 0.305 51 S C -0.653 173.959 174.600 0.020 0.000 1.107 51 S CA -0.955 57.277 58.200 0.053 0.000 0.993 51 S CB 2.179 65.388 63.200 0.015 0.000 1.110 51 S HN 0.677 nan 8.310 nan 0.000 0.534 52 E N -0.050 120.144 120.200 -0.011 0.000 2.263 52 E HA 0.527 4.876 4.350 -0.002 0.000 0.264 52 E C -0.904 175.654 176.600 -0.070 0.000 0.923 52 E CA -0.937 55.438 56.400 -0.041 0.000 0.802 52 E CB 1.669 31.358 29.700 -0.018 0.000 1.228 52 E HN 0.484 nan 8.360 nan 0.000 0.417 53 R N 1.119 121.574 120.500 -0.075 0.000 2.513 53 R HA 0.255 4.594 4.340 -0.002 0.000 0.301 53 R C -0.776 175.515 176.300 -0.015 0.000 0.968 53 R CA -0.649 55.397 56.100 -0.090 0.000 0.872 53 R CB 0.865 31.151 30.300 -0.023 0.000 1.177 53 R HN 0.660 nan 8.270 nan 0.000 0.444 54 H N 1.496 120.551 119.070 -0.025 0.000 2.741 54 H HA -0.209 4.347 4.556 0.000 0.000 0.305 54 H C 0.979 176.297 175.328 -0.017 0.000 1.169 54 H CA 1.373 57.410 56.048 -0.019 0.000 1.144 54 H CB -0.877 28.872 29.762 -0.022 0.000 1.397 54 H HN 1.191 nan 8.280 nan 0.000 0.409 55 G N -0.513 108.314 108.800 0.045 0.000 2.176 55 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.253 55 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.253 55 G C 0.121 175.038 174.900 0.029 0.000 0.979 55 G CA 0.309 45.433 45.100 0.040 0.000 0.641 55 G HN 0.507 nan 8.290 nan 0.000 0.530 56 N N 1.463 120.166 118.700 0.004 0.000 2.405 56 N HA 0.555 5.294 4.740 -0.002 0.000 0.299 56 N C -2.872 172.573 175.510 -0.109 0.000 1.075 56 N CA -1.620 51.404 53.050 -0.044 0.000 0.884 56 N CB 1.797 40.243 38.487 -0.068 0.000 1.194 56 N HN 0.025 nan 8.380 nan 0.000 0.491 57 P HA 0.162 nan 4.420 nan 0.000 0.271 57 P C -0.423 176.514 177.300 -0.605 0.000 1.220 57 P CA -0.009 62.942 63.100 -0.248 0.000 0.768 57 P CB 0.865 32.412 31.700 -0.255 0.000 0.848 58 A N 3.423 125.929 122.820 -0.524 0.000 2.295 58 A HA 0.206 4.524 4.320 -0.002 0.000 0.193 58 A C 0.640 178.009 177.584 -0.358 0.000 1.512 58 A CA 0.252 51.945 52.037 -0.573 0.000 1.103 58 A CB 0.348 19.206 19.000 -0.238 0.000 1.331 58 A HN 0.481 nan 8.150 nan 0.000 0.501 59 R N -0.080 120.407 120.500 -0.021 0.000 2.584 59 R HA 0.625 4.963 4.340 -0.002 0.000 0.276 59 R C -2.243 174.303 176.300 0.410 0.000 1.046 59 R CA -0.588 55.678 56.100 0.278 0.000 0.906 59 R CB 1.583 31.970 30.300 0.144 0.000 1.215 59 R HN 0.367 nan 8.270 nan 0.000 0.449 60 I N 2.184 123.014 120.570 0.434 0.000 2.418 60 I HA 0.422 4.590 4.170 -0.002 0.000 0.287 60 I C -1.296 174.815 176.117 -0.011 0.000 1.008 60 I CA 0.061 61.442 61.300 0.135 0.000 1.104 60 I CB 2.342 40.350 38.000 0.013 0.000 1.264 60 I HN 0.527 nan 8.210 nan 0.000 0.438 61 T N 7.678 122.146 114.554 -0.143 0.000 2.771 61 T HA 0.523 4.871 4.350 -0.002 0.000 0.281 61 T C -0.751 173.792 174.700 -0.261 0.000 0.982 61 T CA 0.015 62.086 62.100 -0.048 0.000 0.978 61 T CB 0.441 69.311 68.868 0.004 0.000 0.930 61 T HN 0.288 nan 8.240 nan 0.000 0.447 62 F N 3.588 123.576 119.950 0.064 0.000 2.388 62 F HA 0.510 5.037 4.527 -0.000 0.000 0.358 62 F C -0.333 175.461 175.800 -0.010 0.000 1.122 62 F CA -1.145 56.848 58.000 -0.011 0.000 1.056 62 F CB 0.825 39.809 39.000 -0.028 0.000 1.155 62 F HN 0.137 nan 8.300 nan 0.000 0.461 63 L N 2.958 124.235 121.223 0.091 0.000 2.330 63 L HA 0.426 4.765 4.340 -0.002 0.000 0.271 63 L C -0.175 176.712 176.870 0.028 0.000 1.013 63 L CA -1.138 53.731 54.840 0.048 0.000 0.816 63 L CB 1.338 43.398 42.059 0.001 0.000 1.287 63 L HN 0.570 nan 8.230 nan 0.000 0.435 64 D N -0.690 119.723 120.400 0.020 0.000 2.423 64 D HA 0.094 4.733 4.640 -0.002 0.000 0.255 64 D C 0.698 176.992 176.300 -0.010 0.000 1.174 64 D CA -0.476 53.525 54.000 0.002 0.000 1.008 64 D CB 0.626 41.429 40.800 0.004 0.000 1.101 64 D HN 0.653 nan 8.370 nan 0.000 0.516 65 E N -0.844 119.347 120.200 -0.016 0.000 2.265 65 E HA -0.218 4.131 4.350 -0.002 0.000 0.196 65 E C 1.608 178.200 176.600 -0.014 0.000 0.996 65 E CA 0.684 57.072 56.400 -0.019 0.000 0.832 65 E CB 0.105 29.794 29.700 -0.019 0.000 0.756 65 E HN 0.340 nan 8.360 nan 0.000 0.491 66 R N -1.488 119.006 120.500 -0.008 0.000 2.276 66 R HA 0.027 4.366 4.340 -0.002 0.000 0.203 66 R C 1.403 177.701 176.300 -0.005 0.000 1.017 66 R CA 0.771 56.868 56.100 -0.006 0.000 1.010 66 R CB 0.384 30.683 30.300 -0.002 0.000 0.900 66 R HN 0.338 nan 8.270 nan 0.000 0.469 67 G N -1.060 107.737 108.800 -0.004 0.000 2.213 67 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.226 67 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.226 67 G C 0.424 175.329 174.900 0.008 0.000 0.992 67 G CA -0.361 44.737 45.100 -0.002 0.000 0.632 67 G HN 0.554 nan 8.290 nan 0.000 0.511 68 G N 0.332 109.139 108.800 0.013 0.000 2.353 68 G HA2 0.392 4.351 3.960 -0.002 0.000 0.239 68 G HA3 0.392 4.351 3.960 -0.002 0.000 0.239 68 G C 0.022 174.946 174.900 0.041 0.000 1.295 68 G CA 0.329 45.443 45.100 0.024 0.000 0.884 68 G HN 0.405 nan 8.290 nan 0.000 0.537 69 E N 1.932 122.165 120.200 0.055 0.000 2.129 69 E HA 0.106 4.454 4.350 -0.002 0.000 0.283 69 E C 1.136 177.801 176.600 0.108 0.000 1.080 69 E CA -0.322 56.133 56.400 0.091 0.000 0.867 69 E CB 0.629 30.388 29.700 0.098 0.000 1.056 69 E HN 0.527 nan 8.360 nan 0.000 0.404 70 R N 2.275 122.850 120.500 0.127 0.000 2.119 70 R HA 0.089 4.427 4.340 -0.002 0.000 0.222 70 R C 0.936 177.310 176.300 0.124 0.000 1.088 70 R CA 0.706 56.865 56.100 0.098 0.000 0.984 70 R CB 0.299 30.639 30.300 0.067 0.000 0.884 70 R HN 0.650 nan 8.270 nan 0.000 0.447 71 G N -1.142 107.797 108.800 0.232 0.000 2.343 71 G HA2 0.198 4.157 3.960 -0.002 0.000 0.289 71 G HA3 0.198 4.157 3.960 -0.002 0.000 0.289 71 G C -1.920 173.283 174.900 0.504 0.000 1.295 71 G CA -0.632 44.638 45.100 0.284 0.000 0.869 71 G HN 0.194 nan 8.290 nan 0.000 0.522 72 Y N -2.098 118.389 120.300 0.311 0.000 2.689 72 Y HA 0.838 5.388 4.550 0.001 0.000 0.333 72 Y C -1.185 174.949 175.900 0.389 0.000 1.208 72 Y CA -1.692 56.633 58.100 0.374 0.000 1.055 72 Y CB 1.296 39.898 38.460 0.236 0.000 1.304 72 Y HN 0.629 nan 8.280 nan 0.000 0.455 73 I N 2.774 123.665 120.570 0.535 0.000 2.499 73 I HA 0.306 4.474 4.170 -0.002 0.000 0.288 73 I C -1.485 174.969 176.117 0.562 0.000 1.048 73 I CA -0.886 60.683 61.300 0.448 0.000 1.062 73 I CB 1.859 40.085 38.000 0.378 0.000 1.238 73 I HN 0.389 nan 8.210 nan 0.000 0.426 74 L N 7.533 129.049 121.223 0.488 0.000 2.275 74 L HA 0.580 4.919 4.340 -0.002 0.000 0.288 74 L C -0.503 176.624 176.870 0.429 0.000 1.046 74 L CA -0.214 54.874 54.840 0.414 0.000 0.805 74 L CB 0.478 42.728 42.059 0.318 0.000 1.193 74 L HN 0.480 nan 8.230 nan 0.000 0.426 75 F N 1.447 121.480 119.950 0.139 0.000 2.686 75 F HA 0.650 5.176 4.527 -0.001 0.000 0.311 75 F C -0.903 174.905 175.800 0.013 0.000 1.128 75 F CA -1.080 56.967 58.000 0.078 0.000 0.946 75 F CB 1.581 40.617 39.000 0.061 0.000 1.336 75 F HN 0.284 nan 8.300 nan 0.000 0.457 76 N N 2.296 120.969 118.700 -0.043 0.000 2.342 76 N HA 0.491 5.230 4.740 -0.002 0.000 0.293 76 N C -3.006 172.520 175.510 0.026 0.000 1.026 76 N CA -1.821 51.128 53.050 -0.169 0.000 0.857 76 N CB 2.145 40.604 38.487 -0.048 0.000 1.256 76 N HN 0.412 nan 8.380 nan 0.000 0.484 77 P HA 0.136 nan 4.420 nan 0.000 0.277 77 P C -0.662 176.640 177.300 0.004 0.000 1.240 77 P CA -0.293 62.852 63.100 0.075 0.000 0.798 77 P CB 1.036 32.722 31.700 -0.023 0.000 0.979 78 S N 2.106 117.809 115.700 0.006 0.000 2.776 78 S HA 0.716 5.184 4.470 -0.002 0.000 0.284 78 S C -1.280 173.305 174.600 -0.026 0.000 1.160 78 S CA -0.693 57.455 58.200 -0.088 0.000 1.051 78 S CB -0.563 62.597 63.200 -0.066 0.000 1.037 78 S HN 0.328 nan 8.310 nan 0.000 0.485 79 F N 1.292 121.204 119.950 -0.064 0.000 2.591 79 F HA 0.727 5.251 4.527 -0.004 0.000 0.309 79 F C -0.243 175.598 175.800 0.069 0.000 1.098 79 F CA -1.072 56.936 58.000 0.014 0.000 0.937 79 F CB 0.751 39.813 39.000 0.103 0.000 1.250 79 F HN 0.358 nan 8.300 nan 0.000 0.447 83 K N 2.103 122.521 120.400 0.029 0.000 2.355 83 K HA 0.359 4.677 4.320 -0.002 0.000 0.270 83 K C -2.101 174.480 176.600 -0.033 0.000 1.003 83 K CA -0.930 55.350 56.287 -0.012 0.000 0.957 83 K CB -0.046 32.426 32.500 -0.048 0.000 0.939 83 K HN 0.077 nan 8.250 nan 0.000 0.482 84 P HA 0.124 nan 4.420 nan 0.000 0.275 84 P C -0.597 176.635 177.300 -0.112 0.000 1.228 84 P CA -0.391 62.651 63.100 -0.096 0.000 0.786 84 P CB 0.838 32.441 31.700 -0.161 0.000 0.927 90 A N 3.187 125.915 122.820 -0.154 0.000 2.666 90 A HA 0.410 4.729 4.320 -0.002 0.000 0.312 90 A C 0.653 178.273 177.584 0.061 0.000 1.471 90 A CA -0.203 51.758 52.037 -0.127 0.000 1.134 90 A CB -0.402 18.373 19.000 -0.376 0.000 1.129 90 A HN 1.012 nan 8.150 nan 0.000 0.539 91 V N 0.305 120.249 119.914 0.050 0.000 3.319 91 V HA 0.299 4.417 4.120 -0.002 0.000 0.317 91 V C 0.455 176.604 176.094 0.090 0.000 1.411 91 V CA -0.313 62.036 62.300 0.082 0.000 1.112 91 V CB -1.157 30.689 31.823 0.039 0.000 1.031 91 V HN 0.781 nan 8.190 nan 0.000 0.448 92 R N 0.102 120.666 120.500 0.107 0.000 2.778 92 R HA 0.877 5.216 4.340 -0.002 0.000 0.277 92 R C -1.516 174.866 176.300 0.137 0.000 0.977 92 R CA -0.732 55.416 56.100 0.080 0.000 0.950 92 R CB 2.636 32.956 30.300 0.032 0.000 1.165 92 R HN 0.095 nan 8.270 nan 0.000 0.474 93 V N 1.016 120.982 119.914 0.086 0.000 2.789 93 V HA 0.153 4.272 4.120 -0.002 0.000 0.311 93 V C 1.092 177.216 176.094 0.049 0.000 1.073 93 V CA -0.371 61.987 62.300 0.098 0.000 0.921 93 V CB 2.200 34.053 31.823 0.051 0.000 1.009 93 V HN 1.034 nan 8.190 nan 0.000 0.426 94 S N 4.050 119.784 115.700 0.058 0.000 2.399 94 S HA 0.002 4.471 4.470 -0.002 0.000 0.231 94 S C 0.750 175.364 174.600 0.023 0.000 1.022 94 S CA 1.597 59.820 58.200 0.038 0.000 0.983 94 S CB -0.142 63.087 63.200 0.048 0.000 0.803 94 S HN 1.294 nan 8.310 nan 0.000 0.480 95 S N -1.690 114.018 115.700 0.014 0.000 2.578 95 S HA 0.386 4.855 4.470 -0.002 0.000 0.285 95 S C -1.668 172.905 174.600 -0.045 0.000 1.126 95 S CA -0.734 57.464 58.200 -0.004 0.000 0.878 95 S CB 0.694 63.906 63.200 0.019 0.000 1.091 95 S HN 0.306 nan 8.310 nan 0.000 0.450 96 c N 5.502 124.057 118.600 -0.074 0.000 2.242 96 c HA 0.507 5.076 4.570 -0.002 0.000 0.317 96 c C -2.253 171.761 174.090 -0.128 0.000 1.087 96 c CA -1.340 54.898 56.329 -0.151 0.000 1.535 96 c CB -0.493 41.909 42.510 -0.180 0.000 1.893 96 c HN 0.625 nan 8.230 nan 0.000 0.426 97 P HA 0.194 nan 4.420 nan 0.000 0.270 97 P C -2.578 174.719 177.300 -0.004 0.000 1.223 97 P CA -1.022 62.080 63.100 0.003 0.000 0.785 97 P CB -0.247 31.548 31.700 0.158 0.000 0.923 98 P HA 0.038 nan 4.420 nan 0.000 0.261 98 P C 0.971 178.408 177.300 0.230 0.000 1.183 98 P CA 1.553 64.722 63.100 0.116 0.000 0.761 98 P CB -0.130 31.642 31.700 0.121 0.000 0.785 99 G N 2.475 111.385 108.800 0.182 0.000 2.176 99 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.232 99 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.232 99 G C 0.795 175.873 174.900 0.296 0.000 0.986 99 G CA 0.422 45.720 45.100 0.330 0.000 0.643 99 G HN 0.658 nan 8.290 nan 0.000 0.522 100 S N -0.556 115.015 115.700 -0.215 0.000 2.603 100 S HA 0.333 4.802 4.470 -0.002 0.000 0.232 100 S C 1.368 175.683 174.600 -0.475 0.000 1.016 100 S CA 0.957 58.725 58.200 -0.720 0.000 0.976 100 S CB 0.486 62.711 63.200 -1.625 0.000 0.921 100 S HN 0.297 nan 8.310 nan 0.000 0.516 101 E N 2.287 122.350 120.200 -0.229 0.000 2.160 101 E HA 0.024 4.373 4.350 -0.002 0.000 0.195 101 E C 2.105 178.539 176.600 -0.277 0.000 0.991 101 E CA 1.286 57.559 56.400 -0.211 0.000 0.810 101 E CB -0.910 28.730 29.700 -0.101 0.000 0.742 101 E HN 0.659 nan 8.360 nan 0.000 0.466 102 G N 1.126 109.768 108.800 -0.263 0.000 2.491 102 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.218 102 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.218 102 G C 1.504 175.956 174.900 -0.748 0.000 1.180 102 G CA 1.030 45.897 45.100 -0.388 0.000 0.774 102 G HN 0.177 nan 8.290 nan 0.000 0.562 103 L N 0.116 120.648 121.223 -1.151 0.000 2.013 103 L HA -0.224 4.115 4.340 -0.002 0.000 0.212 103 L C 3.159 179.699 176.870 -0.550 0.000 1.073 103 L CA 1.553 55.885 54.840 -0.848 0.000 0.753 103 L CB -0.752 40.832 42.059 -0.792 0.000 0.890 103 L HN 0.317 nan 8.230 nan 0.000 0.432 104 c N -0.720 117.609 118.600 -0.452 0.000 2.425 104 c HA -0.149 4.420 4.570 -0.002 0.000 0.277 104 c C 2.576 176.503 174.090 -0.271 0.000 1.280 104 c CA 1.075 57.215 56.329 -0.315 0.000 1.744 104 c CB -1.474 40.891 42.510 -0.242 0.000 1.989 104 c HN 0.649 nan 8.230 nan 0.000 0.491 105 N N 0.522 119.052 118.700 -0.283 0.000 2.058 105 N HA -0.075 4.663 4.740 -0.002 0.000 0.191 105 N C 0.648 175.970 175.510 -0.312 0.000 1.037 105 N CA 0.853 53.761 53.050 -0.237 0.000 0.848 105 N CB -0.312 38.059 38.487 -0.192 0.000 1.021 105 N HN 0.435 nan 8.380 nan 0.000 0.422 109 L N 1.679 122.865 121.223 -0.061 0.000 2.326 109 L HA 0.565 4.903 4.340 -0.002 0.000 0.278 109 L C 0.389 177.231 176.870 -0.047 0.000 1.092 109 L CA -0.715 54.092 54.840 -0.054 0.000 0.810 109 L CB 1.431 43.417 42.059 -0.122 0.000 1.153 109 L HN 0.477 nan 8.230 nan 0.000 0.439 110 E N 2.671 122.862 120.200 -0.016 0.000 2.171 110 E HA 0.488 4.837 4.350 -0.002 0.000 0.271 110 E C -0.594 175.998 176.600 -0.013 0.000 0.916 110 E CA -0.910 55.478 56.400 -0.019 0.000 0.774 110 E CB 2.267 31.962 29.700 -0.008 0.000 1.128 110 E HN 0.362 nan 8.360 nan 0.000 0.403 111 V N 0.527 120.427 119.914 -0.023 0.000 3.133 111 V HA 0.538 4.657 4.120 -0.002 0.000 0.305 111 V C -0.550 175.540 176.094 -0.007 0.000 1.084 111 V CA -0.054 62.236 62.300 -0.017 0.000 1.089 111 V CB 1.246 33.051 31.823 -0.029 0.000 1.073 111 V HN 0.974 nan 8.190 nan 0.000 0.477 112 D N 1.726 122.126 120.400 -0.001 0.000 2.342 112 D HA 0.059 4.698 4.640 -0.002 0.000 0.154 112 D C -0.188 176.115 176.300 0.005 0.000 1.159 112 D CA 0.106 54.106 54.000 0.001 0.000 1.206 112 D CB 0.535 41.336 40.800 0.002 0.000 1.872 112 D HN 0.935 nan 8.370 nan 0.000 0.617 113 E N 2.134 122.337 120.200 0.004 0.000 2.303 113 E HA 0.251 4.599 4.350 -0.002 0.000 0.211 113 E C -0.750 175.853 176.600 0.005 0.000 1.223 113 E CA -0.120 56.284 56.400 0.007 0.000 1.344 113 E CB -0.000 29.705 29.700 0.009 0.000 1.299 113 E HN 0.209 nan 8.360 nan 0.000 0.441 118 D N 0.040 120.371 120.400 -0.115 0.000 2.870 118 D HA -0.181 4.458 4.640 -0.002 0.000 0.228 118 D C -0.961 175.229 176.300 -0.184 0.000 1.147 118 D CA 1.955 55.862 54.000 -0.155 0.000 0.757 118 D CB -0.498 40.231 40.800 -0.117 0.000 1.091 118 D HN 0.686 nan 8.370 nan 0.000 0.429 119 A N -1.032 121.670 122.820 -0.196 0.000 2.556 119 A HA 0.648 4.966 4.320 -0.002 0.000 0.294 119 A C -0.913 176.560 177.584 -0.187 0.000 1.091 119 A CA -0.835 51.116 52.037 -0.144 0.000 0.704 119 A CB 1.013 19.992 19.000 -0.035 0.000 1.300 119 A HN 0.061 nan 8.150 nan 0.000 0.406 120 W N 0.629 121.904 121.300 -0.043 0.000 2.237 120 W HA 0.542 5.200 4.660 -0.003 0.000 0.335 120 W C 0.885 177.397 176.519 -0.012 0.000 1.230 120 W CA 0.495 57.825 57.345 -0.025 0.000 1.253 120 W CB 1.426 30.862 29.460 -0.039 0.000 1.129 120 W HN 0.707 nan 8.180 nan 0.000 0.590 121 S N 3.347 119.221 115.700 0.290 0.000 2.519 121 S HA 0.652 5.120 4.470 -0.002 0.000 0.309 121 S C -1.023 173.694 174.600 0.195 0.000 1.100 121 S CA -0.700 57.611 58.200 0.185 0.000 1.059 121 S CB 0.190 63.466 63.200 0.126 0.000 1.008 121 S HN 0.366 nan 8.310 nan 0.000 0.478 122 I N 5.539 126.190 120.570 0.133 0.000 2.354 122 I HA 0.579 4.748 4.170 -0.002 0.000 0.292 122 I C 0.278 176.519 176.117 0.206 0.000 0.989 122 I CA -0.722 60.658 61.300 0.134 0.000 1.188 122 I CB 1.371 39.358 38.000 -0.022 0.000 1.342 122 I HN 0.738 nan 8.210 nan 0.000 0.457 123 R N 2.556 123.237 120.500 0.300 0.000 2.799 123 R HA 0.648 4.986 4.340 -0.002 0.000 0.270 123 R C -0.640 175.884 176.300 0.373 0.000 1.010 123 R CA -0.848 55.437 56.100 0.307 0.000 0.916 123 R CB 1.331 31.744 30.300 0.189 0.000 1.228 123 R HN 0.571 nan 8.270 nan 0.000 0.469 124 T N -1.554 113.133 114.554 0.221 0.000 2.828 124 T HA 0.322 4.670 4.350 -0.002 0.000 0.290 124 T C -0.395 174.311 174.700 0.009 0.000 1.019 124 T CA -0.271 61.813 62.100 -0.027 0.000 1.031 124 T CB 1.008 69.817 68.868 -0.099 0.000 1.001 124 T HN 0.663 nan 8.240 nan 0.000 0.531 125 D N -1.598 118.769 120.400 -0.054 0.000 2.661 125 D HA 0.227 4.866 4.640 -0.002 0.000 0.228 125 D C 0.850 177.135 176.300 -0.025 0.000 1.210 125 D CA -0.629 53.384 54.000 0.021 0.000 0.826 125 D CB 1.816 42.693 40.800 0.128 0.000 1.542 125 D HN 0.759 nan 8.370 nan 0.000 0.447 126 E N 1.371 121.566 120.200 -0.008 0.000 2.274 126 E HA -0.127 4.222 4.350 -0.002 0.000 0.194 126 E C 0.925 177.483 176.600 -0.070 0.000 0.996 126 E CA 0.967 57.344 56.400 -0.038 0.000 0.840 126 E CB 0.340 30.026 29.700 -0.024 0.000 0.772 126 E HN 0.370 nan 8.360 nan 0.000 0.491 127 E N -0.253 119.901 120.200 -0.078 0.000 2.207 127 E HA 0.080 4.428 4.350 -0.002 0.000 0.197 127 E C -0.105 176.326 176.600 -0.281 0.000 0.914 127 E CA 0.106 56.380 56.400 -0.210 0.000 0.914 127 E CB 0.180 29.700 29.700 -0.301 0.000 0.893 127 E HN 0.184 nan 8.360 nan 0.000 0.479 128 Y N -0.127 120.159 120.300 -0.024 0.000 2.295 128 Y HA 0.257 4.805 4.550 -0.003 0.000 0.331 128 Y C 1.392 177.239 175.900 -0.089 0.000 1.311 128 Y CA 0.199 58.292 58.100 -0.011 0.000 1.430 128 Y CB 0.901 39.390 38.460 0.049 0.000 1.339 128 Y HN 0.037 nan 8.280 nan 0.000 0.552 129 A N 0.789 123.674 122.820 0.107 0.000 1.898 129 A HA -0.027 4.292 4.320 -0.002 0.000 0.216 129 A C -0.494 176.749 177.584 -0.567 0.000 1.181 129 A CA 1.076 52.992 52.037 -0.203 0.000 0.620 129 A CB -0.330 18.671 19.000 0.001 0.000 0.819 129 A HN 0.774 nan 8.150 nan 0.000 0.442 130 W N -3.308 118.114 121.300 0.203 0.000 3.213 130 W HA 0.546 5.204 4.660 -0.003 0.000 0.318 130 W C -0.779 175.812 176.519 0.121 0.000 1.248 130 W CA -0.762 56.675 57.345 0.153 0.000 1.187 130 W CB 1.401 30.948 29.460 0.144 0.000 1.403 130 W HN -0.028 nan 8.180 nan 0.000 0.556 137 A N -0.761 122.001 122.820 -0.098 0.000 2.255 137 A HA -0.118 4.201 4.320 -0.002 0.000 0.218 137 A C 1.816 179.365 177.584 -0.057 0.000 1.175 137 A CA 1.775 53.766 52.037 -0.078 0.000 0.682 137 A CB -0.654 18.303 19.000 -0.071 0.000 0.784 137 A HN 0.383 nan 8.150 nan 0.000 0.482 138 R N -2.733 117.735 120.500 -0.053 0.000 2.476 138 R HA 0.308 4.646 4.340 -0.002 0.000 0.276 138 R C 1.205 177.484 176.300 -0.034 0.000 0.941 138 R CA 0.957 57.034 56.100 -0.038 0.000 1.088 138 R CB 0.377 30.658 30.300 -0.032 0.000 1.216 138 R HN 0.704 nan 8.270 nan 0.000 0.533 139 G N 0.156 108.930 108.800 -0.043 0.000 2.176 139 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.253 139 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.253 139 G C 0.276 175.160 174.900 -0.027 0.000 0.979 139 G CA 0.593 45.672 45.100 -0.035 0.000 0.641 139 G HN 0.471 nan 8.290 nan 0.000 0.530 140 T N -0.916 113.621 114.554 -0.028 0.000 2.918 140 T HA 0.656 5.004 4.350 -0.002 0.000 0.283 140 T C -2.539 172.147 174.700 -0.023 0.000 1.001 140 T CA -1.711 60.378 62.100 -0.017 0.000 1.041 140 T CB 2.261 71.123 68.868 -0.011 0.000 1.028 140 T HN 0.017 nan 8.240 nan 0.000 0.511 141 P HA 0.247 nan 4.420 nan 0.000 0.263 141 P C 0.121 177.418 177.300 -0.005 0.000 1.195 141 P CA -0.187 62.912 63.100 -0.001 0.000 0.762 141 P CB 0.313 32.027 31.700 0.024 0.000 0.799 142 A N 3.735 126.543 122.820 -0.020 0.000 2.251 142 A HA 0.387 4.705 4.320 -0.002 0.000 0.209 142 A C 1.453 179.067 177.584 0.049 0.000 1.187 142 A CA 0.642 52.668 52.037 -0.019 0.000 0.823 142 A CB -1.100 17.846 19.000 -0.090 0.000 0.846 142 A HN 0.686 nan 8.150 nan 0.000 0.486 143 G N -1.672 107.179 108.800 0.085 0.000 2.204 143 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.244 143 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.244 143 G C -0.267 174.785 174.900 0.254 0.000 1.062 143 G CA 0.246 45.426 45.100 0.133 0.000 0.798 143 G HN 0.870 nan 8.290 nan 0.000 0.496 144 F N 0.426 120.420 119.950 0.074 0.000 2.617 144 F HA 0.655 5.180 4.527 -0.003 0.000 0.325 144 F C -0.332 175.585 175.800 0.196 0.000 1.179 144 F CA -0.862 57.230 58.000 0.152 0.000 0.965 144 F CB 1.355 40.379 39.000 0.041 0.000 1.232 144 F HN 0.019 nan 8.300 nan 0.000 0.461 145 K N 5.878 126.272 120.400 -0.010 0.000 2.422 145 K HA 0.619 4.937 4.320 -0.002 0.000 0.251 145 K C -1.823 174.812 176.600 0.058 0.000 0.933 145 K CA -1.095 55.270 56.287 0.130 0.000 0.798 145 K CB 2.533 35.078 32.500 0.076 0.000 1.238 145 K HN 0.328 nan 8.250 nan 0.000 0.428 146 L N 3.508 124.828 121.223 0.162 0.000 2.265 146 L HA 0.396 4.734 4.340 -0.002 0.000 0.289 146 L C -0.602 176.286 176.870 0.031 0.000 1.033 146 L CA -0.293 54.602 54.840 0.091 0.000 0.814 146 L CB 0.762 42.821 42.059 0.000 0.000 1.203 146 L HN 0.437 nan 8.230 nan 0.000 0.423 147 L N 4.952 126.130 121.223 -0.075 0.000 2.270 147 L HA 0.406 4.745 4.340 -0.002 0.000 0.286 147 L C -0.231 176.533 176.870 -0.177 0.000 1.059 147 L CA -0.420 54.159 54.840 -0.435 0.000 0.839 147 L CB 0.502 41.849 42.059 -1.187 0.000 1.221 147 L HN 0.332 nan 8.230 nan 0.000 0.431 148 I N 3.454 124.078 120.570 0.091 0.000 2.352 148 I HA 0.177 4.346 4.170 -0.002 0.000 0.290 148 I C 1.199 177.558 176.117 0.403 0.000 1.036 148 I CA 0.177 61.667 61.300 0.317 0.000 1.336 148 I CB 1.208 39.464 38.000 0.425 0.000 1.407 148 I HN 0.674 nan 8.210 nan 0.000 0.497 149 R N 2.246 122.978 120.500 0.387 0.000 2.140 149 R HA 0.100 4.438 4.340 -0.002 0.000 0.213 149 R C -0.102 176.336 176.300 0.230 0.000 1.059 149 R CA 0.599 56.893 56.100 0.322 0.000 1.000 149 R CB 0.253 30.714 30.300 0.269 0.000 0.910 149 R HN 0.651 nan 8.270 nan 0.000 0.455 150 D N -1.925 118.632 120.400 0.263 0.000 2.755 150 D HA 0.225 4.864 4.640 -0.002 0.000 0.277 150 D C -1.731 174.706 176.300 0.227 0.000 1.261 150 D CA -0.621 53.472 54.000 0.155 0.000 0.759 150 D CB 1.273 42.128 40.800 0.091 0.000 1.279 150 D HN -0.132 nan 8.370 nan 0.000 0.420 151 F N -0.920 119.028 119.950 -0.004 0.000 2.693 151 F HA 0.750 5.275 4.527 -0.003 0.000 0.309 151 F C -1.522 174.092 175.800 -0.311 0.000 1.129 151 F CA -0.866 57.027 58.000 -0.179 0.000 0.948 151 F CB 1.325 40.283 39.000 -0.069 0.000 1.315 151 F HN 0.096 nan 8.300 nan 0.000 0.447 152 R N 1.906 122.196 120.500 -0.349 0.000 2.621 152 R HA 0.687 5.025 4.340 -0.002 0.000 0.284 152 R C -1.892 174.397 176.300 -0.019 0.000 0.998 152 R CA -1.092 54.869 56.100 -0.232 0.000 0.895 152 R CB 2.663 32.763 30.300 -0.334 0.000 1.195 152 R HN 0.660 nan 8.270 nan 0.000 0.450 153 V N 1.962 121.921 119.914 0.076 0.000 2.398 153 V HA 0.774 4.893 4.120 -0.002 0.000 0.286 153 V C 0.568 176.697 176.094 0.060 0.000 1.026 153 V CA 0.152 62.490 62.300 0.063 0.000 0.868 153 V CB 1.318 33.172 31.823 0.051 0.000 0.982 153 V HN 1.055 nan 8.190 nan 0.000 0.443 154 G N 0.000 108.844 108.800 0.073 0.000 5.446 154 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 154 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 154 G CA 0.000 45.144 45.100 0.074 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925