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 2vpl_1_C DATA FIRST_RESID 1 DATA SEQUENCE PKHGKRYRAL LEKVDPNKIY TIDEAAHLVK ELATAKFDET VEVHAKLGID DATA SEQUENCE PRRSDQNVRG TVSLPHGXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXGR IEFRNDKTGA IHAPVGKASF PPEKLADNIR AFIRALEAHK DATA SEQUENCE PEGAKGTFLR SVYVTTTMGP SVRINPHS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.086 177.300 -0.357 0.000 1.155 1 P CA 0.000 62.948 63.100 -0.253 0.000 0.800 1 P CB 0.000 31.493 31.700 -0.346 0.000 0.726 2 K N 0.758 120.954 120.400 -0.341 0.000 2.263 2 K HA 0.380 4.700 4.320 0.000 0.000 0.272 2 K C -0.399 175.989 176.600 -0.355 0.000 1.033 2 K CA -0.488 55.648 56.287 -0.251 0.000 0.884 2 K CB 0.309 32.739 32.500 -0.117 0.000 1.107 2 K HN 0.372 nan 8.250 nan 0.000 0.460 3 H N 1.735 120.767 119.070 -0.064 0.000 2.525 3 H HA 0.268 4.824 4.556 0.000 0.000 0.340 3 H C 0.519 175.847 175.328 0.001 0.000 1.168 3 H CA -0.629 55.364 56.048 -0.091 0.000 1.247 3 H CB 1.767 31.436 29.762 -0.156 0.000 1.568 3 H HN 0.841 nan 8.280 nan 0.000 0.536 4 G N 0.046 108.932 108.800 0.144 0.000 2.588 4 G HA2 0.046 4.006 3.960 0.000 0.000 0.281 4 G HA3 0.046 4.006 3.960 0.000 0.000 0.281 4 G C 1.040 176.022 174.900 0.137 0.000 1.236 4 G CA -0.439 44.727 45.100 0.110 0.000 0.969 4 G HN 0.650 nan 8.290 nan 0.000 0.504 5 K N -0.566 119.887 120.400 0.089 0.000 2.103 5 K HA -0.134 4.186 4.320 0.000 0.000 0.207 5 K C 2.348 178.988 176.600 0.067 0.000 1.048 5 K CA 1.379 57.708 56.287 0.070 0.000 0.930 5 K CB -0.117 32.410 32.500 0.045 0.000 0.716 5 K HN 0.498 nan 8.250 nan 0.000 0.444 6 R N -0.428 120.116 120.500 0.075 0.000 2.066 6 R HA -0.190 4.150 4.340 0.000 0.000 0.232 6 R C 2.241 178.580 176.300 0.066 0.000 1.131 6 R CA 1.689 57.823 56.100 0.057 0.000 0.955 6 R CB -0.467 29.868 30.300 0.058 0.000 0.851 6 R HN 0.357 nan 8.270 nan 0.000 0.432 7 Y N 1.099 121.396 120.300 -0.005 0.000 2.242 7 Y HA -0.105 4.445 4.550 0.000 0.000 0.291 7 Y C 2.223 178.093 175.900 -0.051 0.000 1.137 7 Y CA 1.533 59.612 58.100 -0.035 0.000 1.181 7 Y CB 0.057 38.502 38.460 -0.026 0.000 0.989 7 Y HN 0.001 nan 8.280 nan 0.000 0.527 8 R N -0.292 120.274 120.500 0.108 0.000 2.115 8 R HA -0.114 4.226 4.340 0.000 0.000 0.230 8 R C 2.358 178.628 176.300 -0.050 0.000 1.111 8 R CA 0.971 57.093 56.100 0.037 0.000 0.976 8 R CB -0.437 29.917 30.300 0.090 0.000 0.870 8 R HN 0.410 nan 8.270 nan 0.000 0.445 9 A N 0.809 123.600 122.820 -0.047 0.000 2.066 9 A HA -0.028 4.292 4.320 0.000 0.000 0.218 9 A C 2.008 179.528 177.584 -0.107 0.000 1.157 9 A CA 0.783 52.785 52.037 -0.058 0.000 0.670 9 A CB -0.217 18.762 19.000 -0.035 0.000 0.804 9 A HN 0.165 nan 8.150 nan 0.000 0.453 10 L N -0.721 120.393 121.223 -0.182 0.000 2.313 10 L HA -0.001 4.339 4.340 0.000 0.000 0.214 10 L C 2.080 178.795 176.870 -0.259 0.000 1.119 10 L CA 0.374 55.073 54.840 -0.236 0.000 0.809 10 L CB -0.356 41.508 42.059 -0.324 0.000 0.933 10 L HN 0.351 nan 8.230 nan 0.000 0.449 11 L N -0.440 120.615 121.223 -0.281 0.000 2.291 11 L HA -0.110 4.230 4.340 0.000 0.000 0.214 11 L C 2.391 179.199 176.870 -0.103 0.000 1.120 11 L CA 0.625 55.339 54.840 -0.209 0.000 0.799 11 L CB -0.325 41.627 42.059 -0.179 0.000 0.925 11 L HN 0.290 nan 8.230 nan 0.000 0.446 12 E N 0.584 120.734 120.200 -0.084 0.000 2.274 12 E HA -0.141 4.209 4.350 0.000 0.000 0.194 12 E C 1.775 178.353 176.600 -0.036 0.000 0.996 12 E CA 0.815 57.188 56.400 -0.045 0.000 0.840 12 E CB 0.098 29.775 29.700 -0.038 0.000 0.772 12 E HN 0.525 nan 8.360 nan 0.000 0.491 13 K N 0.551 120.917 120.400 -0.057 0.000 2.361 13 K HA 0.061 4.381 4.320 0.000 0.000 0.196 13 K C 0.761 177.345 176.600 -0.026 0.000 1.039 13 K CA 0.236 56.497 56.287 -0.044 0.000 1.001 13 K CB 0.744 33.203 32.500 -0.068 0.000 0.795 13 K HN -0.045 nan 8.250 nan 0.000 0.495 14 V N -0.964 118.934 119.914 -0.028 0.000 2.709 14 V HA 0.384 4.504 4.120 0.000 0.000 0.308 14 V C -1.246 174.900 176.094 0.086 0.000 1.062 14 V CA -1.286 61.029 62.300 0.024 0.000 0.901 14 V CB 2.130 33.909 31.823 -0.073 0.000 1.003 14 V HN -0.119 nan 8.190 nan 0.000 0.425 15 D N 5.357 125.879 120.400 0.204 0.000 2.329 15 D HA 0.478 5.118 4.640 0.000 0.000 0.232 15 D C -1.675 174.727 176.300 0.170 0.000 1.088 15 D CA -2.163 51.915 54.000 0.131 0.000 0.835 15 D CB 2.639 43.486 40.800 0.078 0.000 1.078 15 D HN 0.415 nan 8.370 nan 0.000 0.495 16 P HA -0.020 nan 4.420 nan 0.000 0.234 16 P C 0.389 177.755 177.300 0.110 0.000 1.167 16 P CA 0.464 63.643 63.100 0.133 0.000 0.763 16 P CB 0.517 32.276 31.700 0.099 0.000 0.835 17 N N -0.384 118.355 118.700 0.065 0.000 2.280 17 N HA 0.029 4.769 4.740 0.000 0.000 0.192 17 N C 0.708 176.209 175.510 -0.015 0.000 1.109 17 N CA 0.180 53.248 53.050 0.029 0.000 0.855 17 N CB 0.763 39.258 38.487 0.014 0.000 0.974 17 N HN 0.290 nan 8.380 nan 0.000 0.482 18 K N 1.150 121.528 120.400 -0.036 0.000 2.118 18 K HA 0.454 4.774 4.320 0.000 0.000 0.254 18 K C -0.728 175.767 176.600 -0.175 0.000 0.961 18 K CA -0.410 55.762 56.287 -0.191 0.000 0.876 18 K CB 1.343 33.592 32.500 -0.419 0.000 1.077 18 K HN -0.134 nan 8.250 nan 0.000 0.440 19 I N 4.163 124.595 120.570 -0.231 0.000 2.362 19 I HA 0.236 4.406 4.170 0.000 0.000 0.289 19 I C -0.901 175.110 176.117 -0.178 0.000 0.994 19 I CA -0.793 60.433 61.300 -0.124 0.000 1.158 19 I CB 0.862 38.807 38.000 -0.091 0.000 1.315 19 I HN 0.568 nan 8.210 nan 0.000 0.451 20 Y N 3.318 123.584 120.300 -0.056 0.000 2.545 20 Y HA 0.442 4.992 4.550 0.000 0.000 0.324 20 Y C 1.108 176.990 175.900 -0.031 0.000 1.220 20 Y CA -0.619 57.461 58.100 -0.035 0.000 1.290 20 Y CB 1.292 39.737 38.460 -0.026 0.000 1.355 20 Y HN 0.513 nan 8.280 nan 0.000 0.516 21 T N -2.465 112.186 114.554 0.162 0.000 2.881 21 T HA 0.362 4.712 4.350 0.000 0.000 0.278 21 T C 1.015 175.769 174.700 0.092 0.000 0.982 21 T CA -0.557 61.597 62.100 0.090 0.000 0.989 21 T CB 0.589 69.496 68.868 0.065 0.000 1.058 21 T HN 0.578 nan 8.240 nan 0.000 0.529 22 I N 0.384 120.992 120.570 0.063 0.000 2.286 22 I HA -0.132 4.038 4.170 0.000 0.000 0.248 22 I C 2.062 178.228 176.117 0.082 0.000 1.115 22 I CA 1.301 62.636 61.300 0.059 0.000 1.392 22 I CB -0.306 37.722 38.000 0.047 0.000 1.065 22 I HN 0.689 nan 8.210 nan 0.000 0.418 23 D N 0.619 121.077 120.400 0.097 0.000 2.183 23 D HA -0.138 4.502 4.640 0.000 0.000 0.203 23 D C 2.013 178.433 176.300 0.200 0.000 0.969 23 D CA 1.047 55.135 54.000 0.147 0.000 0.842 23 D CB -0.056 40.814 40.800 0.116 0.000 0.957 23 D HN 0.460 nan 8.370 nan 0.000 0.484 24 E N 0.780 121.054 120.200 0.124 0.000 2.072 24 E HA -0.059 4.291 4.350 0.000 0.000 0.190 24 E C 2.125 178.775 176.600 0.084 0.000 0.982 24 E CA 0.715 57.181 56.400 0.110 0.000 0.803 24 E CB 0.063 29.857 29.700 0.157 0.000 0.755 24 E HN 0.136 nan 8.360 nan 0.000 0.453 25 A N 1.340 124.189 122.820 0.048 0.000 1.930 25 A HA -0.053 4.267 4.320 0.000 0.000 0.217 25 A C 2.350 179.929 177.584 -0.008 0.000 1.175 25 A CA 1.467 53.480 52.037 -0.039 0.000 0.627 25 A CB -0.497 18.487 19.000 -0.027 0.000 0.815 25 A HN 0.280 nan 8.150 nan 0.000 0.443 26 A N -1.068 121.778 122.820 0.043 0.000 2.019 26 A HA -0.114 4.206 4.320 0.000 0.000 0.219 26 A C 1.892 179.437 177.584 -0.064 0.000 1.164 26 A CA 1.863 53.896 52.037 -0.006 0.000 0.644 26 A CB -0.682 18.313 19.000 -0.008 0.000 0.805 26 A HN 0.671 nan 8.150 nan 0.000 0.449 27 H N -1.972 117.084 119.070 -0.023 0.000 2.465 27 H HA 0.132 4.688 4.556 0.000 0.000 0.289 27 H C 1.732 177.031 175.328 -0.047 0.000 1.022 27 H CA 1.101 57.134 56.048 -0.025 0.000 1.340 27 H CB 0.057 29.811 29.762 -0.014 0.000 1.437 27 H HN 0.376 nan 8.280 nan 0.000 0.539 28 L N -0.019 121.235 121.223 0.052 0.000 2.240 28 L HA -0.009 4.331 4.340 0.000 0.000 0.211 28 L C 1.995 178.817 176.870 -0.080 0.000 1.106 28 L CA 0.914 55.728 54.840 -0.044 0.000 0.793 28 L CB -0.306 41.667 42.059 -0.144 0.000 0.927 28 L HN 0.141 nan 8.230 nan 0.000 0.446 29 V N -0.367 119.501 119.914 -0.077 0.000 2.970 29 V HA -0.180 3.940 4.120 0.000 0.000 0.260 29 V C 2.253 178.297 176.094 -0.082 0.000 1.100 29 V CA 1.229 63.478 62.300 -0.086 0.000 1.122 29 V CB -0.524 31.254 31.823 -0.074 0.000 0.721 29 V HN 0.506 nan 8.190 nan 0.000 0.483 30 K N -0.331 120.028 120.400 -0.068 0.000 2.228 30 K HA -0.064 4.257 4.320 0.000 0.000 0.202 30 K C 1.616 178.178 176.600 -0.064 0.000 1.051 30 K CA 1.119 57.366 56.287 -0.067 0.000 0.960 30 K CB -0.006 32.463 32.500 -0.053 0.000 0.743 30 K HN 0.556 nan 8.250 nan 0.000 0.458 31 E N 0.787 120.952 120.200 -0.059 0.000 2.442 31 E HA 0.040 4.390 4.350 0.000 0.000 0.195 31 E C 1.272 177.823 176.600 -0.082 0.000 1.030 31 E CA 0.216 56.580 56.400 -0.060 0.000 0.869 31 E CB 0.180 29.852 29.700 -0.047 0.000 0.857 31 E HN 0.222 nan 8.360 nan 0.000 0.505 32 L N 0.325 121.490 121.223 -0.097 0.000 2.653 32 L HA 0.266 4.606 4.340 0.000 0.000 0.231 32 L C 0.711 177.512 176.870 -0.114 0.000 1.153 32 L CA -0.314 54.457 54.840 -0.116 0.000 0.933 32 L CB 0.417 42.401 42.059 -0.125 0.000 1.175 32 L HN -0.063 nan 8.230 nan 0.000 0.473 33 A N 0.402 123.153 122.820 -0.115 0.000 2.937 33 A HA 0.418 4.738 4.320 0.000 0.000 0.338 33 A C 0.918 178.416 177.584 -0.143 0.000 1.273 33 A CA -0.283 51.668 52.037 -0.144 0.000 0.937 33 A CB -0.377 18.531 19.000 -0.153 0.000 1.133 33 A HN 0.253 nan 8.150 nan 0.000 0.491 34 T N -1.773 112.705 114.554 -0.127 0.000 3.174 34 T HA 0.546 4.897 4.350 0.000 0.000 0.269 34 T C 0.676 175.316 174.700 -0.100 0.000 1.017 34 T CA 0.468 62.508 62.100 -0.099 0.000 0.899 34 T CB 0.043 68.871 68.868 -0.066 0.000 1.077 34 T HN 0.797 nan 8.240 nan 0.000 0.552 35 A N 1.660 124.377 122.820 -0.172 0.000 2.313 35 A HA 0.504 4.824 4.320 0.000 0.000 0.261 35 A C 0.762 178.257 177.584 -0.147 0.000 1.090 35 A CA -0.777 51.169 52.037 -0.153 0.000 0.807 35 A CB 0.412 19.269 19.000 -0.238 0.000 1.055 35 A HN 0.438 nan 8.150 nan 0.000 0.492 36 K N 0.331 120.747 120.400 0.027 0.000 2.878 36 K HA 0.204 4.524 4.320 0.000 0.000 0.242 36 K C -0.876 175.850 176.600 0.209 0.000 0.985 36 K CA 0.296 56.638 56.287 0.092 0.000 1.168 36 K CB -0.916 31.651 32.500 0.110 0.000 0.993 36 K HN 0.539 nan 8.250 nan 0.000 0.476 37 F N -3.267 116.681 119.950 -0.003 0.000 2.745 37 F HA 0.325 4.853 4.527 0.000 0.000 0.316 37 F C -1.191 174.603 175.800 -0.010 0.000 1.155 37 F CA -1.958 56.039 58.000 -0.005 0.000 0.937 37 F CB 0.738 39.734 39.000 -0.007 0.000 1.361 37 F HN -0.287 nan 8.300 nan 0.000 0.472 38 D N 1.726 122.205 120.400 0.131 0.000 2.374 38 D HA 0.180 4.820 4.640 0.000 0.000 0.240 38 D C -0.516 175.767 176.300 -0.029 0.000 1.229 38 D CA 0.262 54.258 54.000 -0.005 0.000 0.895 38 D CB 0.362 41.197 40.800 0.058 0.000 1.046 38 D HN 0.604 nan 8.370 nan 0.000 0.498 39 E N 1.398 121.414 120.200 -0.307 0.000 2.383 39 E HA 0.159 4.509 4.350 0.000 0.000 0.264 39 E C -0.050 176.487 176.600 -0.106 0.000 1.050 39 E CA 0.048 56.286 56.400 -0.270 0.000 0.896 39 E CB 0.747 30.215 29.700 -0.386 0.000 0.982 39 E HN 0.330 nan 8.360 nan 0.000 0.424 40 T N 1.768 116.307 114.554 -0.025 0.000 2.856 40 T HA 0.226 4.576 4.350 0.000 0.000 0.292 40 T C -0.333 174.315 174.700 -0.088 0.000 0.980 40 T CA -0.647 61.412 62.100 -0.069 0.000 1.091 40 T CB 0.780 69.638 68.868 -0.017 0.000 0.936 40 T HN 0.092 nan 8.240 nan 0.000 0.503 41 V N 4.548 124.377 119.914 -0.141 0.000 2.432 41 V HA 0.299 4.419 4.120 0.000 0.000 0.275 41 V C 0.245 176.294 176.094 -0.076 0.000 1.043 41 V CA -0.459 61.778 62.300 -0.104 0.000 0.925 41 V CB 0.860 32.600 31.823 -0.139 0.000 0.985 41 V HN 0.858 nan 8.190 nan 0.000 0.466 42 E N 3.382 123.576 120.200 -0.009 0.000 2.227 42 E HA 0.697 5.048 4.350 0.000 0.000 0.268 42 E C -1.394 175.240 176.600 0.057 0.000 0.907 42 E CA -0.808 55.587 56.400 -0.008 0.000 0.786 42 E CB 2.690 32.450 29.700 0.100 0.000 1.191 42 E HN 0.387 nan 8.360 nan 0.000 0.411 43 V N 2.551 122.429 119.914 -0.060 0.000 2.495 43 V HA 0.268 4.388 4.120 0.000 0.000 0.298 43 V C -0.644 175.468 176.094 0.030 0.000 1.031 43 V CA -0.692 61.655 62.300 0.078 0.000 0.871 43 V CB 1.291 33.191 31.823 0.129 0.000 0.988 43 V HN 0.653 nan 8.190 nan 0.000 0.432 44 H N 3.242 122.420 119.070 0.181 0.000 2.589 44 H HA 0.730 5.286 4.556 0.000 0.000 0.335 44 H C -0.303 175.105 175.328 0.133 0.000 1.019 44 H CA -0.359 55.793 56.048 0.174 0.000 1.213 44 H CB 2.237 32.124 29.762 0.208 0.000 1.472 44 H HN 0.757 nan 8.280 nan 0.000 0.508 45 A N 3.651 126.522 122.820 0.085 0.000 2.371 45 A HA 0.356 4.676 4.320 0.000 0.000 0.311 45 A C -0.404 177.136 177.584 -0.073 0.000 1.068 45 A CA -0.849 51.187 52.037 -0.002 0.000 0.744 45 A CB 1.681 20.604 19.000 -0.127 0.000 1.239 45 A HN 0.460 nan 8.150 nan 0.000 0.435 46 K N 3.152 123.530 120.400 -0.036 0.000 2.253 46 K HA 0.479 4.799 4.320 0.000 0.000 0.277 46 K C -1.010 175.511 176.600 -0.132 0.000 1.053 46 K CA -0.162 56.096 56.287 -0.049 0.000 0.892 46 K CB 0.355 32.868 32.500 0.023 0.000 1.102 46 K HN 0.728 nan 8.250 nan 0.000 0.469 47 L N 1.617 122.747 121.223 -0.156 0.000 2.379 47 L HA 0.367 4.707 4.340 0.000 0.000 0.269 47 L C 1.370 178.189 176.870 -0.086 0.000 1.084 47 L CA -0.734 53.968 54.840 -0.229 0.000 0.802 47 L CB 1.261 43.190 42.059 -0.216 0.000 1.175 47 L HN 0.712 nan 8.230 nan 0.000 0.448 48 G N 3.394 112.168 108.800 -0.044 0.000 3.717 48 G HA2 0.445 4.405 3.960 0.000 0.000 0.258 48 G HA3 0.445 4.405 3.960 0.000 0.000 0.258 48 G C -0.043 174.931 174.900 0.122 0.000 1.088 48 G CA -0.147 44.991 45.100 0.063 0.000 1.737 48 G HN 0.517 nan 8.290 nan 0.000 0.648 49 I N -3.443 117.185 120.570 0.096 0.000 3.170 49 I HA 0.704 4.874 4.170 0.000 0.000 0.312 49 I C -1.548 174.609 176.117 0.068 0.000 1.085 49 I CA -1.439 59.924 61.300 0.105 0.000 0.999 49 I CB 2.603 40.681 38.000 0.130 0.000 1.233 49 I HN -0.139 nan 8.210 nan 0.000 0.467 50 D N 3.120 123.558 120.400 0.062 0.000 2.392 50 D HA 0.400 5.040 4.640 0.000 0.000 0.228 50 D C -1.745 174.584 176.300 0.048 0.000 1.074 50 D CA -2.492 51.537 54.000 0.047 0.000 0.838 50 D CB 1.752 42.577 40.800 0.041 0.000 1.067 50 D HN 0.296 nan 8.370 nan 0.000 0.511 51 P HA -0.096 nan 4.420 nan 0.000 0.222 51 P C 0.847 178.171 177.300 0.039 0.000 1.147 51 P CA 0.678 63.805 63.100 0.045 0.000 0.790 51 P CB 0.459 32.184 31.700 0.041 0.000 0.780 52 R N -0.705 119.815 120.500 0.034 0.000 2.210 52 R HA 0.102 4.442 4.340 0.000 0.000 0.203 52 R C 1.558 177.875 176.300 0.028 0.000 1.010 52 R CA -0.079 56.038 56.100 0.029 0.000 1.008 52 R CB -0.140 30.175 30.300 0.025 0.000 0.923 52 R HN 0.104 nan 8.270 nan 0.000 0.469 53 R N 1.045 121.564 120.500 0.032 0.000 2.298 53 R HA 0.038 4.378 4.340 0.000 0.000 0.310 53 R C 1.056 177.376 176.300 0.033 0.000 1.068 53 R CA 0.077 56.195 56.100 0.030 0.000 0.957 53 R CB 1.032 31.351 30.300 0.031 0.000 1.003 53 R HN -0.086 nan 8.270 nan 0.000 0.454 54 S N 2.415 118.132 115.700 0.028 0.000 2.382 54 S HA -0.143 4.327 4.470 0.000 0.000 0.228 54 S C 1.097 175.717 174.600 0.032 0.000 1.027 54 S CA 1.752 59.969 58.200 0.029 0.000 0.991 54 S CB -0.016 63.197 63.200 0.023 0.000 0.823 54 S HN 0.846 nan 8.310 nan 0.000 0.469 55 D N 0.003 120.421 120.400 0.031 0.000 2.340 55 D HA 0.003 4.643 4.640 0.000 0.000 0.220 55 D C 1.080 177.404 176.300 0.041 0.000 1.039 55 D CA 0.151 54.170 54.000 0.032 0.000 0.866 55 D CB -0.480 40.334 40.800 0.023 0.000 0.913 55 D HN 0.448 nan 8.370 nan 0.000 0.523 56 Q N 0.317 120.145 119.800 0.048 0.000 2.341 56 Q HA 0.203 4.543 4.340 0.000 0.000 0.325 56 Q C -0.750 175.301 176.000 0.084 0.000 0.920 56 Q CA -0.239 55.602 55.803 0.063 0.000 1.065 56 Q CB -0.111 28.662 28.738 0.058 0.000 1.218 56 Q HN 0.200 nan 8.270 nan 0.000 0.434 57 N N -0.711 118.039 118.700 0.083 0.000 2.370 57 N HA 0.385 5.125 4.740 0.000 0.000 0.303 57 N C -1.342 174.242 175.510 0.123 0.000 1.103 57 N CA -0.544 52.562 53.050 0.095 0.000 0.848 57 N CB 2.243 40.771 38.487 0.069 0.000 1.235 57 N HN -0.072 nan 8.380 nan 0.000 0.496 58 V N 2.243 122.248 119.914 0.150 0.000 2.334 58 V HA 0.426 4.546 4.120 0.000 0.000 0.281 58 V C -0.060 176.120 176.094 0.142 0.000 1.016 58 V CA -0.436 61.984 62.300 0.200 0.000 0.832 58 V CB 0.718 32.713 31.823 0.286 0.000 0.999 58 V HN 0.638 nan 8.190 nan 0.000 0.439 59 R N 3.386 123.911 120.500 0.041 0.000 2.631 59 R HA 0.634 4.974 4.340 0.000 0.000 0.289 59 R C -0.247 175.882 176.300 -0.285 0.000 1.303 59 R CA -0.034 56.010 56.100 -0.093 0.000 0.989 59 R CB 1.596 31.872 30.300 -0.041 0.000 1.208 59 R HN 0.899 nan 8.270 nan 0.000 0.461 60 G N 0.638 109.026 108.800 -0.687 0.000 2.706 60 G HA2 0.497 4.457 3.960 0.000 0.000 0.307 60 G HA3 0.497 4.457 3.960 0.000 0.000 0.307 60 G C -1.081 173.143 174.900 -1.128 0.000 1.307 60 G CA -0.263 44.353 45.100 -0.807 0.000 0.790 60 G HN 0.455 nan 8.290 nan 0.000 0.503 61 T N -3.371 110.762 114.554 -0.702 0.000 2.865 61 T HA 0.807 5.157 4.350 0.000 0.000 0.294 61 T C -1.353 173.345 174.700 -0.005 0.000 1.119 61 T CA -0.851 61.012 62.100 -0.394 0.000 1.007 61 T CB 1.827 70.601 68.868 -0.155 0.000 1.225 61 T HN 1.619 nan 8.240 nan 0.000 0.515 62 V N 0.011 120.043 119.914 0.196 0.000 3.120 62 V HA 0.751 4.872 4.120 0.000 0.000 0.303 62 V C -1.105 175.093 176.094 0.175 0.000 1.238 62 V CA -0.587 61.869 62.300 0.261 0.000 1.008 62 V CB 2.453 34.526 31.823 0.417 0.000 1.064 62 V HN 1.249 nan 8.190 nan 0.000 0.434 63 S N 5.503 121.281 115.700 0.130 0.000 2.420 63 S HA 0.605 5.075 4.470 0.000 0.000 0.313 63 S C -0.502 174.149 174.600 0.084 0.000 1.079 63 S CA -0.551 57.703 58.200 0.089 0.000 1.104 63 S CB 0.061 63.296 63.200 0.058 0.000 0.969 63 S HN 0.611 nan 8.310 nan 0.000 0.471 64 L N 6.489 127.765 121.223 0.089 0.000 2.461 64 L HA 0.243 4.583 4.340 0.000 0.000 0.272 64 L C -1.249 175.627 176.870 0.010 0.000 1.197 64 L CA -1.558 53.331 54.840 0.081 0.000 0.836 64 L CB 0.391 42.517 42.059 0.113 0.000 1.105 64 L HN 0.506 nan 8.230 nan 0.000 0.477 65 P HA -0.109 nan 4.420 nan 0.000 0.219 65 P C -0.321 176.668 177.300 -0.518 0.000 1.146 65 P CA 1.425 64.346 63.100 -0.299 0.000 0.808 65 P CB 0.175 31.645 31.700 -0.383 0.000 0.779 66 H N -1.014 118.088 119.070 0.053 0.000 2.689 66 H HA 0.540 5.096 4.556 0.000 0.000 0.346 66 H C 0.836 176.233 175.328 0.116 0.000 1.037 66 H CA -0.152 55.909 56.048 0.022 0.000 1.234 66 H CB 1.683 31.411 29.762 -0.056 0.000 1.572 66 H HN 0.139 nan 8.280 nan 0.000 0.524 160 R N 0.370 120.898 120.500 0.048 0.000 2.445 160 R HA 0.690 5.030 4.340 0.000 0.000 0.308 160 R C -0.001 176.325 176.300 0.044 0.000 0.961 160 R CA -0.677 55.453 56.100 0.050 0.000 0.862 160 R CB 0.987 31.309 30.300 0.036 0.000 1.144 160 R HN 0.707 nan 8.270 nan 0.000 0.447 161 I N 0.550 121.160 120.570 0.067 0.000 2.750 161 I HA 0.569 4.739 4.170 0.000 0.000 0.308 161 I C -0.596 175.560 176.117 0.064 0.000 1.016 161 I CA -0.856 60.480 61.300 0.059 0.000 1.098 161 I CB 2.040 40.070 38.000 0.050 0.000 1.279 161 I HN 0.587 nan 8.210 nan 0.000 0.454 162 E N 3.929 124.145 120.200 0.026 0.000 2.227 162 E HA 0.505 4.855 4.350 0.000 0.000 0.268 162 E C -1.634 174.996 176.600 0.050 0.000 0.907 162 E CA -0.589 55.768 56.400 -0.073 0.000 0.786 162 E CB 2.445 32.083 29.700 -0.103 0.000 1.191 162 E HN 0.668 nan 8.360 nan 0.000 0.411 163 F N -0.360 119.615 119.950 0.042 0.000 2.561 163 F HA 0.715 5.242 4.527 0.000 0.000 0.313 163 F C -0.584 175.243 175.800 0.045 0.000 1.126 163 F CA -1.101 56.950 58.000 0.084 0.000 0.918 163 F CB 1.998 41.158 39.000 0.267 0.000 1.199 163 F HN 0.512 nan 8.300 nan 0.000 0.444 164 R N 3.474 124.097 120.500 0.205 0.000 2.548 164 R HA 0.325 4.665 4.340 0.000 0.000 0.280 164 R C -1.299 175.082 176.300 0.136 0.000 1.061 164 R CA -0.749 55.425 56.100 0.124 0.000 0.915 164 R CB 1.546 31.875 30.300 0.048 0.000 1.210 164 R HN 0.993 nan 8.270 nan 0.000 0.442 165 N N 2.086 120.856 118.700 0.116 0.000 2.482 165 N HA 0.015 4.755 4.740 0.000 0.000 0.260 165 N C -0.834 174.726 175.510 0.083 0.000 1.236 165 N CA -0.170 52.929 53.050 0.080 0.000 0.938 165 N CB 1.103 39.629 38.487 0.064 0.000 1.128 165 N HN 0.573 nan 8.380 nan 0.000 0.448 166 D N -0.896 119.558 120.400 0.089 0.000 2.478 166 D HA 0.116 4.756 4.640 0.000 0.000 0.269 166 D C 0.948 177.289 176.300 0.068 0.000 1.232 166 D CA -0.694 53.362 54.000 0.093 0.000 1.059 166 D CB 0.729 41.608 40.800 0.133 0.000 1.104 166 D HN 0.663 nan 8.370 nan 0.000 0.566 167 K N -1.564 118.872 120.400 0.059 0.000 2.486 167 K HA -0.068 4.252 4.320 0.000 0.000 0.194 167 K C 1.158 177.785 176.600 0.045 0.000 1.033 167 K CA 1.011 57.326 56.287 0.047 0.000 1.004 167 K CB -0.403 32.120 32.500 0.038 0.000 0.798 167 K HN 0.517 nan 8.250 nan 0.000 0.495 168 T N -3.697 110.888 114.554 0.053 0.000 3.057 168 T HA 0.248 4.598 4.350 0.000 0.000 0.254 168 T C 1.459 176.184 174.700 0.042 0.000 1.094 168 T CA 0.402 62.530 62.100 0.048 0.000 1.088 168 T CB 0.298 69.200 68.868 0.057 0.000 0.934 168 T HN 0.434 nan 8.240 nan 0.000 0.497 169 G N 0.775 109.600 108.800 0.041 0.000 2.168 169 G HA2 0.145 4.106 3.960 0.000 0.000 0.197 169 G HA3 0.145 4.106 3.960 0.000 0.000 0.197 169 G C 0.141 175.037 174.900 -0.007 0.000 0.997 169 G CA -0.202 44.912 45.100 0.024 0.000 0.658 169 G HN 1.079 nan 8.290 nan 0.000 0.513 170 A N -0.335 122.481 122.820 -0.007 0.000 2.306 170 A HA 0.905 5.225 4.320 0.000 0.000 0.330 170 A C -0.230 177.196 177.584 -0.263 0.000 1.146 170 A CA -0.431 51.543 52.037 -0.105 0.000 0.827 170 A CB 1.336 20.319 19.000 -0.027 0.000 1.178 170 A HN 1.093 nan 8.150 nan 0.000 0.490 171 I N 0.668 120.971 120.570 -0.445 0.000 2.689 171 I HA 0.538 4.709 4.170 0.000 0.000 0.299 171 I C -1.063 174.659 176.117 -0.658 0.000 1.059 171 I CA -0.517 60.546 61.300 -0.395 0.000 1.055 171 I CB 1.629 39.582 38.000 -0.077 0.000 1.243 171 I HN 0.793 nan 8.210 nan 0.000 0.425 172 H N 4.945 124.035 119.070 0.034 0.000 3.012 172 H HA 0.841 5.397 4.556 0.000 0.000 0.367 172 H C -1.344 173.874 175.328 -0.185 0.000 1.211 172 H CA -1.065 54.871 56.048 -0.187 0.000 1.139 172 H CB 1.945 31.541 29.762 -0.276 0.000 1.838 172 H HN 0.690 nan 8.280 nan 0.000 0.550 173 A N 2.071 124.722 122.820 -0.282 0.000 2.594 173 A HA 0.469 4.789 4.320 0.000 0.000 0.296 173 A C -3.126 174.238 177.584 -0.367 0.000 1.056 173 A CA -1.336 50.478 52.037 -0.373 0.000 0.693 173 A CB 1.779 20.320 19.000 -0.766 0.000 1.278 173 A HN 0.347 nan 8.150 nan 0.000 0.408 174 P HA 0.356 nan 4.420 nan 0.000 0.286 174 P C 0.580 177.769 177.300 -0.183 0.000 1.269 174 P CA -0.032 62.966 63.100 -0.170 0.000 0.787 174 P CB 1.288 32.928 31.700 -0.100 0.000 0.920 175 V N 0.277 120.093 119.914 -0.163 0.000 3.528 175 V HA 0.661 4.781 4.120 0.000 0.000 0.294 175 V C 0.534 176.578 176.094 -0.084 0.000 1.404 175 V CA 0.564 62.798 62.300 -0.109 0.000 1.065 175 V CB -0.236 31.537 31.823 -0.084 0.000 0.904 175 V HN 0.763 nan 8.190 nan 0.000 0.435 176 G N -0.145 108.531 108.800 -0.208 0.000 2.345 176 G HA2 0.336 4.296 3.960 0.000 0.000 0.285 176 G HA3 0.336 4.296 3.960 0.000 0.000 0.285 176 G C -1.848 172.634 174.900 -0.697 0.000 1.297 176 G CA -0.789 43.988 45.100 -0.539 0.000 0.875 176 G HN 0.122 nan 8.290 nan 0.000 0.506 177 K N -0.545 119.071 120.400 -1.306 0.000 2.281 177 K HA 0.753 5.073 4.320 0.000 0.000 0.242 177 K C 0.962 177.255 176.600 -0.511 0.000 0.971 177 K CA -0.197 55.671 56.287 -0.698 0.000 0.834 177 K CB 1.821 34.028 32.500 -0.489 0.000 1.181 177 K HN 0.799 nan 8.250 nan 0.000 0.435 178 A N 0.472 123.144 122.820 -0.245 0.000 2.206 178 A HA -0.072 4.248 4.320 0.000 0.000 0.211 178 A C 1.426 178.976 177.584 -0.057 0.000 1.158 178 A CA 1.423 53.372 52.037 -0.146 0.000 0.761 178 A CB -0.402 18.515 19.000 -0.138 0.000 0.801 178 A HN 0.624 nan 8.150 nan 0.000 0.473 179 S N -1.313 114.388 115.700 0.001 0.000 2.558 179 S HA 0.254 4.725 4.470 0.000 0.000 0.217 179 S C 0.194 174.915 174.600 0.201 0.000 0.975 179 S CA -0.432 57.820 58.200 0.086 0.000 0.912 179 S CB -0.393 62.866 63.200 0.099 0.000 0.776 179 S HN 0.152 nan 8.310 nan 0.000 0.526 180 F N 3.516 123.428 119.950 -0.063 0.000 2.459 180 F HA 0.452 4.979 4.527 -0.000 0.000 0.346 180 F C -2.248 173.486 175.800 -0.110 0.000 1.128 180 F CA -2.749 55.200 58.000 -0.085 0.000 1.268 180 F CB -0.303 38.644 39.000 -0.089 0.000 1.161 180 F HN -0.003 nan 8.300 nan 0.000 0.583 181 P HA 0.102 nan 4.420 nan 0.000 0.271 181 P C -2.088 175.157 177.300 -0.092 0.000 1.216 181 P CA -0.939 62.119 63.100 -0.071 0.000 0.776 181 P CB 0.287 31.915 31.700 -0.121 0.000 0.881 182 P HA -0.217 nan 4.420 nan 0.000 0.217 182 P C 1.118 178.315 177.300 -0.171 0.000 1.148 182 P CA 1.537 64.451 63.100 -0.311 0.000 0.834 182 P CB 0.064 31.226 31.700 -0.896 0.000 0.783 183 E N -0.497 119.627 120.200 -0.126 0.000 2.106 183 E HA -0.143 4.208 4.350 0.000 0.000 0.192 183 E C 1.881 178.444 176.600 -0.062 0.000 0.984 183 E CA 1.179 57.546 56.400 -0.056 0.000 0.806 183 E CB -0.477 29.194 29.700 -0.048 0.000 0.750 183 E HN 0.258 nan 8.360 nan 0.000 0.458 184 K N -0.018 120.280 120.400 -0.171 0.000 2.057 184 K HA -0.049 4.271 4.320 0.000 0.000 0.206 184 K C 2.107 178.748 176.600 0.068 0.000 1.050 184 K CA 0.834 56.936 56.287 -0.308 0.000 0.935 184 K CB -0.130 31.996 32.500 -0.624 0.000 0.715 184 K HN 0.106 nan 8.250 nan 0.000 0.439 185 L N 0.430 121.720 121.223 0.112 0.000 2.046 185 L HA -0.173 4.167 4.340 0.000 0.000 0.208 185 L C 2.550 179.477 176.870 0.095 0.000 1.077 185 L CA 1.194 56.110 54.840 0.127 0.000 0.747 185 L CB -0.499 41.590 42.059 0.050 0.000 0.896 185 L HN 0.192 nan 8.230 nan 0.000 0.432 186 A N -0.423 122.436 122.820 0.065 0.000 1.969 186 A HA -0.211 4.109 4.320 0.000 0.000 0.218 186 A C 1.871 179.514 177.584 0.099 0.000 1.169 186 A CA 1.850 53.931 52.037 0.073 0.000 0.635 186 A CB -0.450 18.588 19.000 0.064 0.000 0.810 186 A HN 0.338 nan 8.150 nan 0.000 0.445 187 D N 0.106 120.583 120.400 0.129 0.000 2.117 187 D HA -0.105 4.535 4.640 0.000 0.000 0.198 187 D C 1.596 177.996 176.300 0.166 0.000 0.982 187 D CA 1.167 55.263 54.000 0.160 0.000 0.828 187 D CB -0.326 40.624 40.800 0.249 0.000 0.967 187 D HN 0.349 nan 8.370 nan 0.000 0.464 188 N N 0.186 119.008 118.700 0.203 0.000 2.188 188 N HA -0.019 4.721 4.740 0.000 0.000 0.184 188 N C 1.943 177.545 175.510 0.153 0.000 1.018 188 N CA 0.336 53.496 53.050 0.184 0.000 0.858 188 N CB -0.130 38.483 38.487 0.210 0.000 0.989 188 N HN 0.250 nan 8.380 nan 0.000 0.426 189 I N 0.674 121.321 120.570 0.130 0.000 2.202 189 I HA -0.203 3.967 4.170 0.000 0.000 0.242 189 I C 2.191 178.385 176.117 0.128 0.000 1.091 189 I CA 0.982 62.360 61.300 0.130 0.000 1.368 189 I CB -0.089 37.965 38.000 0.090 0.000 1.058 189 I HN 0.070 nan 8.210 nan 0.000 0.410 190 R N 0.566 121.123 120.500 0.095 0.000 2.115 190 R HA -0.101 4.239 4.340 0.000 0.000 0.230 190 R C 2.386 178.727 176.300 0.068 0.000 1.111 190 R CA 1.296 57.435 56.100 0.066 0.000 0.976 190 R CB -0.343 29.995 30.300 0.062 0.000 0.870 190 R HN 0.370 nan 8.270 nan 0.000 0.445 191 A N 0.592 123.474 122.820 0.104 0.000 1.898 191 A HA -0.169 4.151 4.320 0.000 0.000 0.216 191 A C 1.871 179.531 177.584 0.127 0.000 1.181 191 A CA 0.917 53.020 52.037 0.109 0.000 0.620 191 A CB -0.490 18.584 19.000 0.123 0.000 0.819 191 A HN 0.355 nan 8.150 nan 0.000 0.442 192 F N 0.611 120.551 119.950 -0.017 0.000 2.206 192 F HA -0.038 4.489 4.527 0.000 0.000 0.298 192 F C 1.848 177.562 175.800 -0.144 0.000 1.090 192 F CA 1.101 59.044 58.000 -0.096 0.000 1.323 192 F CB -0.229 38.714 39.000 -0.095 0.000 1.028 192 F HN 0.164 nan 8.300 nan 0.000 0.492 193 I N 0.181 120.621 120.570 -0.217 0.000 2.226 193 I HA -0.280 3.890 4.170 0.000 0.000 0.245 193 I C 2.666 178.670 176.117 -0.188 0.000 1.100 193 I CA 1.494 62.625 61.300 -0.282 0.000 1.374 193 I CB -0.494 37.419 38.000 -0.145 0.000 1.057 193 I HN 0.096 nan 8.210 nan 0.000 0.413 194 R N 1.364 121.813 120.500 -0.085 0.000 2.092 194 R HA -0.142 4.198 4.340 0.000 0.000 0.231 194 R C 2.308 178.599 176.300 -0.014 0.000 1.119 194 R CA 1.508 57.597 56.100 -0.019 0.000 0.970 194 R CB -0.211 30.102 30.300 0.021 0.000 0.864 194 R HN 0.324 nan 8.270 nan 0.000 0.440 195 A N 0.889 123.681 122.820 -0.047 0.000 1.969 195 A HA -0.047 4.273 4.320 0.000 0.000 0.218 195 A C 2.129 179.711 177.584 -0.003 0.000 1.169 195 A CA 0.904 52.971 52.037 0.049 0.000 0.635 195 A CB -0.338 18.704 19.000 0.070 0.000 0.810 195 A HN 0.342 nan 8.150 nan 0.000 0.445 196 L N -0.905 120.113 121.223 -0.341 0.000 2.072 196 L HA -0.132 4.208 4.340 0.000 0.000 0.205 196 L C 2.432 179.430 176.870 0.213 0.000 1.079 196 L CA 1.391 56.101 54.840 -0.215 0.000 0.752 196 L CB -0.561 41.212 42.059 -0.477 0.000 0.906 196 L HN 0.450 nan 8.230 nan 0.000 0.436 197 E N 0.093 120.379 120.200 0.144 0.000 2.347 197 E HA -0.130 4.220 4.350 0.000 0.000 0.196 197 E C 2.096 178.667 176.600 -0.049 0.000 1.008 197 E CA 0.812 57.275 56.400 0.105 0.000 0.852 197 E CB 0.020 29.787 29.700 0.111 0.000 0.783 197 E HN 0.458 nan 8.360 nan 0.000 0.505 198 A N 0.399 123.210 122.820 -0.015 0.000 2.021 198 A HA -0.070 4.250 4.320 0.000 0.000 0.216 198 A C 0.933 178.370 177.584 -0.245 0.000 1.163 198 A CA 0.782 52.746 52.037 -0.122 0.000 0.676 198 A CB -0.243 18.689 19.000 -0.113 0.000 0.818 198 A HN 0.178 nan 8.150 nan 0.000 0.453 199 H N -0.517 118.560 119.070 0.012 0.000 2.550 199 H HA 0.248 4.804 4.556 0.000 0.000 0.304 199 H C 0.150 175.438 175.328 -0.066 0.000 1.086 199 H CA -0.159 55.913 56.048 0.041 0.000 1.089 199 H CB 0.028 29.912 29.762 0.202 0.000 1.528 199 H HN 0.311 nan 8.280 nan 0.000 0.539 200 K N 2.383 122.624 120.400 -0.266 0.000 2.339 200 K HA 0.142 4.462 4.320 0.000 0.000 0.286 200 K C -2.481 173.932 176.600 -0.311 0.000 1.050 200 K CA -1.793 54.071 56.287 -0.705 0.000 0.956 200 K CB 0.507 32.383 32.500 -1.040 0.000 0.990 200 K HN 0.048 nan 8.250 nan 0.000 0.475 201 P HA -0.033 nan 4.420 nan 0.000 0.265 201 P C -0.880 176.366 177.300 -0.089 0.000 1.193 201 P CA 0.188 63.250 63.100 -0.063 0.000 0.765 201 P CB 0.530 32.237 31.700 0.012 0.000 0.823 202 E N 1.532 121.698 120.200 -0.057 0.000 2.354 202 E HA 0.316 4.666 4.350 0.000 0.000 0.260 202 E C 0.508 177.089 176.600 -0.032 0.000 1.405 202 E CA -0.195 56.172 56.400 -0.055 0.000 1.728 202 E CB -0.850 28.821 29.700 -0.048 0.000 1.471 202 E HN 0.695 nan 8.360 nan 0.000 0.441 203 G N -0.070 108.716 108.800 -0.024 0.000 5.181 203 G HA2 0.233 4.193 3.960 0.000 0.000 0.208 203 G HA3 0.233 4.193 3.960 0.000 0.000 0.208 203 G C -0.125 174.779 174.900 0.006 0.000 0.786 203 G CA -0.014 45.081 45.100 -0.007 0.000 0.803 203 G HN 0.326 nan 8.290 nan 0.000 0.404 204 A N 0.624 123.446 122.820 0.003 0.000 2.304 204 A HA 0.782 5.102 4.320 0.000 0.000 0.271 204 A C 0.231 177.838 177.584 0.038 0.000 1.091 204 A CA -0.255 51.803 52.037 0.034 0.000 0.812 204 A CB 0.690 19.722 19.000 0.053 0.000 1.056 204 A HN 0.259 nan 8.150 nan 0.000 0.489 205 K N 0.991 121.424 120.400 0.055 0.000 2.156 205 K HA 0.551 4.871 4.320 0.000 0.000 0.271 205 K C 0.852 177.490 176.600 0.064 0.000 0.995 205 K CA 0.158 56.474 56.287 0.048 0.000 0.890 205 K CB 1.344 33.869 32.500 0.043 0.000 1.073 205 K HN 1.342 nan 8.250 nan 0.000 0.454 206 G N 1.939 110.770 108.800 0.052 0.000 2.582 206 G HA2 -0.309 3.651 3.960 0.000 0.000 0.288 206 G HA3 -0.309 3.651 3.960 0.000 0.000 0.288 206 G C -0.408 174.542 174.900 0.084 0.000 1.247 206 G CA -0.198 44.936 45.100 0.057 0.000 0.972 206 G HN 0.557 nan 8.290 nan 0.000 0.557 207 T N 1.388 115.991 114.554 0.082 0.000 2.799 207 T HA 0.345 4.695 4.350 0.000 0.000 0.296 207 T C 0.968 175.756 174.700 0.146 0.000 0.947 207 T CA 0.657 62.819 62.100 0.103 0.000 1.141 207 T CB 0.914 69.823 68.868 0.067 0.000 0.891 207 T HN 0.623 nan 8.240 nan 0.000 0.533 208 F N 4.018 123.981 119.950 0.021 0.000 2.128 208 F HA 0.219 4.746 4.527 0.000 0.000 0.295 208 F C 0.756 176.558 175.800 0.003 0.000 1.100 208 F CA 0.954 58.961 58.000 0.012 0.000 1.260 208 F CB 0.032 39.038 39.000 0.010 0.000 1.009 208 F HN 0.394 nan 8.300 nan 0.000 0.476 209 L N 1.808 122.950 121.223 -0.136 0.000 2.360 209 L HA 0.307 4.647 4.340 0.000 0.000 0.265 209 L C 1.206 178.017 176.870 -0.098 0.000 1.066 209 L CA -0.267 54.426 54.840 -0.245 0.000 0.929 209 L CB 0.801 42.742 42.059 -0.197 0.000 1.306 209 L HN 0.033 nan 8.230 nan 0.000 0.434 210 R N 0.816 121.262 120.500 -0.089 0.000 2.092 210 R HA -0.039 4.301 4.340 0.000 0.000 0.231 210 R C 0.392 176.688 176.300 -0.007 0.000 1.119 210 R CA 1.074 57.159 56.100 -0.024 0.000 0.970 210 R CB 0.144 30.439 30.300 -0.008 0.000 0.864 210 R HN 0.630 nan 8.270 nan 0.000 0.440 211 S N -0.973 114.724 115.700 -0.005 0.000 2.605 211 S HA 0.373 4.843 4.470 0.000 0.000 0.279 211 S C -0.855 173.773 174.600 0.047 0.000 1.166 211 S CA -1.132 57.082 58.200 0.023 0.000 0.975 211 S CB 1.664 64.975 63.200 0.185 0.000 1.111 211 S HN -0.128 nan 8.310 nan 0.000 0.465 212 V N 3.940 123.809 119.914 -0.075 0.000 2.513 212 V HA 0.670 4.790 4.120 0.000 0.000 0.299 212 V C -1.274 174.773 176.094 -0.079 0.000 1.035 212 V CA -0.539 61.757 62.300 -0.006 0.000 0.889 212 V CB 1.012 32.795 31.823 -0.066 0.000 0.988 212 V HN 0.922 nan 8.190 nan 0.000 0.440 213 Y N 1.800 122.147 120.300 0.078 0.000 2.492 213 Y HA 0.686 5.236 4.550 0.000 0.000 0.346 213 Y C -0.243 175.723 175.900 0.109 0.000 0.997 213 Y CA -0.892 57.254 58.100 0.077 0.000 1.025 213 Y CB 2.414 40.906 38.460 0.052 0.000 1.263 213 Y HN 0.375 nan 8.280 nan 0.000 0.454 214 V N 2.146 122.183 119.914 0.205 0.000 2.513 214 V HA 0.760 4.880 4.120 0.000 0.000 0.299 214 V C -0.185 175.970 176.094 0.101 0.000 1.035 214 V CA -0.434 61.948 62.300 0.138 0.000 0.889 214 V CB 1.708 33.564 31.823 0.055 0.000 0.988 214 V HN 0.878 nan 8.190 nan 0.000 0.440 215 T N 2.289 116.900 114.554 0.095 0.000 2.787 215 T HA 0.676 5.026 4.350 0.000 0.000 0.297 215 T C -0.328 174.381 174.700 0.016 0.000 1.221 215 T CA 0.177 62.298 62.100 0.035 0.000 1.006 215 T CB 2.118 70.993 68.868 0.011 0.000 1.328 215 T HN 0.933 nan 8.240 nan 0.000 0.509 216 T N -0.716 113.829 114.554 -0.014 0.000 2.922 216 T HA 0.437 4.787 4.350 0.000 0.000 0.281 216 T C 1.349 176.048 174.700 -0.002 0.000 1.005 216 T CA -0.182 61.898 62.100 -0.034 0.000 0.982 216 T CB 0.605 69.425 68.868 -0.080 0.000 1.158 216 T HN 0.517 nan 8.240 nan 0.000 0.566 217 T N 1.151 115.701 114.554 -0.006 0.000 2.720 217 T HA -0.025 4.325 4.350 0.000 0.000 0.268 217 T C 1.228 175.966 174.700 0.064 0.000 1.037 217 T CA 1.210 63.344 62.100 0.056 0.000 1.144 217 T CB -0.225 68.727 68.868 0.141 0.000 0.864 217 T HN 0.452 nan 8.240 nan 0.000 0.444 218 M N 0.656 120.271 119.600 0.024 0.000 2.589 218 M HA 0.387 4.867 4.480 0.000 0.000 0.344 218 M C 0.775 177.137 176.300 0.104 0.000 1.168 218 M CA -0.225 55.115 55.300 0.067 0.000 0.956 218 M CB 0.262 32.896 32.600 0.058 0.000 1.370 218 M HN 0.151 nan 8.290 nan 0.000 0.518 219 G N 0.863 109.699 108.800 0.061 0.000 3.013 219 G HA2 0.776 4.736 3.960 0.000 0.000 0.278 219 G HA3 0.776 4.736 3.960 0.000 0.000 0.278 219 G C -3.009 171.919 174.900 0.046 0.000 1.353 219 G CA -1.078 44.038 45.100 0.028 0.000 1.043 219 G HN 0.016 nan 8.290 nan 0.000 0.523 220 P HA 0.277 nan 4.420 nan 0.000 0.274 220 P C 0.057 177.327 177.300 -0.050 0.000 1.256 220 P CA -0.426 62.624 63.100 -0.083 0.000 0.795 220 P CB 0.984 32.536 31.700 -0.248 0.000 1.038 221 S N -0.853 114.838 115.700 -0.016 0.000 2.672 221 S HA 0.562 5.032 4.470 0.000 0.000 0.276 221 S C -0.408 174.234 174.600 0.070 0.000 1.207 221 S CA -0.650 57.574 58.200 0.039 0.000 1.002 221 S CB 0.585 63.823 63.200 0.064 0.000 0.998 221 S HN 0.177 nan 8.310 nan 0.000 0.542 222 V N 1.952 121.917 119.914 0.085 0.000 2.443 222 V HA 0.474 4.594 4.120 0.000 0.000 0.293 222 V C 0.190 176.315 176.094 0.052 0.000 1.021 222 V CA -0.764 61.523 62.300 -0.021 0.000 0.848 222 V CB 1.252 32.957 31.823 -0.197 0.000 0.998 222 V HN 0.958 nan 8.190 nan 0.000 0.424 223 R N 5.080 125.599 120.500 0.031 0.000 2.340 223 R HA 0.615 4.955 4.340 0.000 0.000 0.300 223 R C -0.397 175.843 176.300 -0.100 0.000 1.069 223 R CA -0.206 55.703 56.100 -0.318 0.000 0.984 223 R CB 0.616 30.655 30.300 -0.435 0.000 1.003 223 R HN 0.836 nan 8.270 nan 0.000 0.459 224 I N 0.346 120.815 120.570 -0.168 0.000 2.910 224 I HA 0.479 4.649 4.170 0.000 0.000 0.310 224 I C -0.750 175.315 176.117 -0.087 0.000 1.043 224 I CA -1.307 59.958 61.300 -0.058 0.000 1.053 224 I CB 1.962 39.949 38.000 -0.023 0.000 1.242 224 I HN 0.415 nan 8.210 nan 0.000 0.452 225 N N 4.284 122.958 118.700 -0.042 0.000 2.420 225 N HA 0.375 5.115 4.740 0.000 0.000 0.249 225 N C -1.800 173.661 175.510 -0.081 0.000 1.033 225 N CA -2.659 50.364 53.050 -0.044 0.000 0.944 225 N CB 1.110 39.596 38.487 -0.001 0.000 1.113 225 N HN 0.431 nan 8.380 nan 0.000 0.502 226 P HA -0.054 nan 4.420 nan 0.000 0.234 226 P C -0.593 176.415 177.300 -0.487 0.000 1.167 226 P CA 1.096 63.986 63.100 -0.349 0.000 0.763 226 P CB 0.018 31.429 31.700 -0.482 0.000 0.835 227 H N -0.962 118.109 119.070 0.002 0.000 2.534 227 H HA 0.292 4.848 4.556 0.000 0.000 0.250 227 H C 0.659 175.993 175.328 0.010 0.000 1.256 227 H CA -0.375 55.678 56.048 0.007 0.000 1.000 227 H CB 0.172 29.937 29.762 0.005 0.000 1.801 227 H HN 0.094 nan 8.280 nan 0.000 0.569 228 S N 0.000 115.739 115.700 0.065 0.000 2.498 228 S HA 0.000 4.470 4.470 0.000 0.000 0.327 228 S CA 0.000 58.233 58.200 0.056 0.000 1.107 228 S CB 0.000 63.224 63.200 0.041 0.000 0.593 228 S HN 0.000 nan 8.310 nan 0.000 0.517