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 2zjv_1_D DATA FIRST_RESID 0 DATA SEQUENCE AADRADILYN IRQTSRPDVI PTQRDRPVAV SVSLKFINIL EVNEITNEVD DATA SEQUENCE VVFWQQTTWS DRTLAWDSSH SPDQVSVPIS SLWVPDLAAY NAISKPEVLT DATA SEQUENCE PQLARVVSDG EVLYMPSIRQ RFScDVSGVD TESGATcRIK IGSWTHHSRE DATA SEQUENCE ISVDPTTENS DDSEYFSQYS RFEILDVTQK KNSVTYSCCP EAYEDVEVSL DATA SEQUENCE NFRKKGRS 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.596 177.584 0.020 0.000 1.274 0 A CA 0.000 52.073 52.037 0.060 0.000 0.836 0 A CB 0.000 19.039 19.000 0.065 0.000 0.831 1 A N 2.057 124.886 122.820 0.014 0.000 2.303 1 A HA 0.766 5.085 4.320 -0.001 0.000 0.317 1 A C -0.089 177.448 177.584 -0.079 0.000 1.149 1 A CA 0.039 52.047 52.037 -0.048 0.000 0.822 1 A CB 0.298 19.253 19.000 -0.075 0.000 1.131 1 A HN 1.175 nan 8.150 nan 0.000 0.493 2 D N 0.597 120.921 120.400 -0.126 0.000 2.440 2 D HA 0.325 4.964 4.640 -0.001 0.000 0.258 2 D C 0.807 176.973 176.300 -0.223 0.000 1.092 2 D CA -0.785 53.132 54.000 -0.138 0.000 1.016 2 D CB 0.482 41.210 40.800 -0.120 0.000 1.141 2 D HN 0.415 nan 8.370 nan 0.000 0.552 3 R N -0.156 120.224 120.500 -0.200 0.000 2.117 3 R HA -0.146 4.194 4.340 -0.001 0.000 0.243 3 R C 2.069 178.166 176.300 -0.338 0.000 1.143 3 R CA 2.108 58.063 56.100 -0.242 0.000 0.968 3 R CB -0.604 29.602 30.300 -0.156 0.000 0.863 3 R HN 0.595 nan 8.270 nan 0.000 0.444 4 A N 1.344 123.931 122.820 -0.387 0.000 1.858 4 A HA -0.215 4.104 4.320 -0.001 0.000 0.216 4 A C 1.614 178.574 177.584 -1.040 0.000 1.190 4 A CA 1.904 53.510 52.037 -0.717 0.000 0.617 4 A CB -0.553 18.074 19.000 -0.622 0.000 0.827 4 A HN 0.189 nan 8.150 nan 0.000 0.443 5 D N 0.085 120.096 120.400 -0.650 0.000 2.133 5 D HA -0.161 4.478 4.640 -0.001 0.000 0.195 5 D C 1.842 177.926 176.300 -0.360 0.000 0.997 5 D CA 1.372 55.106 54.000 -0.443 0.000 0.840 5 D CB -0.407 40.246 40.800 -0.246 0.000 0.947 5 D HN 0.558 nan 8.370 nan 0.000 0.452 6 I N 0.220 120.525 120.570 -0.443 0.000 2.179 6 I HA -0.237 3.933 4.170 -0.001 0.000 0.242 6 I C 2.424 178.308 176.117 -0.389 0.000 1.088 6 I CA 0.479 61.437 61.300 -0.571 0.000 1.357 6 I CB -0.174 37.312 38.000 -0.855 0.000 1.051 6 I HN 0.001 nan 8.210 nan 0.000 0.409 7 L N 0.287 121.338 121.223 -0.286 0.000 1.994 7 L HA -0.256 4.083 4.340 -0.001 0.000 0.208 7 L C 2.530 179.475 176.870 0.126 0.000 1.071 7 L CA 1.995 56.793 54.840 -0.070 0.000 0.745 7 L CB -0.804 41.262 42.059 0.013 0.000 0.892 7 L HN 0.125 nan 8.230 nan 0.000 0.431 8 Y N 0.230 120.468 120.300 -0.103 0.000 2.151 8 Y HA -0.300 4.250 4.550 -0.001 0.000 0.284 8 Y C 2.771 178.636 175.900 -0.058 0.000 1.166 8 Y CA 1.130 59.190 58.100 -0.068 0.000 1.163 8 Y CB -1.775 36.648 38.460 -0.062 0.000 0.974 8 Y HN 0.518 nan 8.280 nan 0.000 0.511 9 N N 0.878 119.628 118.700 0.084 0.000 2.104 9 N HA -0.184 4.555 4.740 -0.001 0.000 0.190 9 N C 1.802 177.340 175.510 0.047 0.000 1.024 9 N CA 1.625 54.699 53.050 0.039 0.000 0.853 9 N CB -0.259 38.220 38.487 -0.013 0.000 1.008 9 N HN 0.360 nan 8.380 nan 0.000 0.424 10 I N 1.050 121.638 120.570 0.031 0.000 2.163 10 I HA -0.251 3.918 4.170 -0.001 0.000 0.243 10 I C 2.546 178.700 176.117 0.062 0.000 1.085 10 I CA 1.128 62.462 61.300 0.056 0.000 1.347 10 I CB -0.272 37.752 38.000 0.040 0.000 1.044 10 I HN 0.137 nan 8.210 nan 0.000 0.408 11 R N 0.451 120.984 120.500 0.054 0.000 2.096 11 R HA -0.156 4.183 4.340 -0.001 0.000 0.235 11 R C 2.218 178.535 176.300 0.029 0.000 1.127 11 R CA 0.990 57.111 56.100 0.036 0.000 0.968 11 R CB -0.305 30.002 30.300 0.011 0.000 0.861 11 R HN 0.439 nan 8.270 nan 0.000 0.440 12 Q N -0.261 119.559 119.800 0.033 0.000 2.297 12 Q HA -0.073 4.266 4.340 -0.001 0.000 0.204 12 Q C 1.858 177.879 176.000 0.035 0.000 0.962 12 Q CA 1.842 57.660 55.803 0.026 0.000 0.879 12 Q CB 0.320 29.076 28.738 0.030 0.000 0.947 12 Q HN 0.508 nan 8.270 nan 0.000 0.462 13 T N -4.253 110.330 114.554 0.048 0.000 2.987 13 T HA 0.118 4.468 4.350 -0.001 0.000 0.248 13 T C 1.040 175.777 174.700 0.061 0.000 0.997 13 T CA 0.108 62.239 62.100 0.051 0.000 1.013 13 T CB 0.167 69.070 68.868 0.059 0.000 1.077 13 T HN -0.012 nan 8.240 nan 0.000 0.483 14 S N 1.816 117.562 115.700 0.077 0.000 2.549 14 S HA 0.328 4.797 4.470 -0.001 0.000 0.286 14 S C -0.194 174.463 174.600 0.095 0.000 1.314 14 S CA -0.472 57.789 58.200 0.103 0.000 1.062 14 S CB -0.035 63.237 63.200 0.120 0.000 0.865 14 S HN 0.348 nan 8.310 nan 0.000 0.498 15 R N 5.263 125.833 120.500 0.117 0.000 2.402 15 R HA 0.254 4.593 4.340 -0.001 0.000 0.290 15 R C -1.934 174.480 176.300 0.190 0.000 1.321 15 R CA -2.181 53.985 56.100 0.109 0.000 1.283 15 R CB 0.869 31.205 30.300 0.061 0.000 1.111 15 R HN 0.534 nan 8.270 nan 0.000 0.578 16 P HA -0.176 nan 4.420 nan 0.000 0.217 16 P C 0.078 177.537 177.300 0.266 0.000 1.151 16 P CA 1.293 64.517 63.100 0.207 0.000 0.849 16 P CB 0.459 32.217 31.700 0.095 0.000 0.787 17 D N -0.622 119.897 120.400 0.199 0.000 2.328 17 D HA 0.113 4.753 4.640 -0.001 0.000 0.221 17 D C 0.205 176.639 176.300 0.223 0.000 1.072 17 D CA 0.262 54.382 54.000 0.200 0.000 0.850 17 D CB 0.651 41.517 40.800 0.111 0.000 0.922 17 D HN 0.110 nan 8.370 nan 0.000 0.516 18 V N 1.964 122.001 119.914 0.204 0.000 2.487 18 V HA 0.279 4.398 4.120 -0.001 0.000 0.298 18 V C 0.246 176.159 176.094 -0.300 0.000 1.028 18 V CA -1.077 61.235 62.300 0.021 0.000 0.860 18 V CB 2.779 34.595 31.823 -0.012 0.000 0.991 18 V HN -0.008 nan 8.190 nan 0.000 0.427 19 I N 7.235 127.495 120.570 -0.516 0.000 2.533 19 I HA 0.267 4.436 4.170 -0.001 0.000 0.284 19 I C -1.560 174.090 176.117 -0.778 0.000 1.109 19 I CA -1.675 58.912 61.300 -1.188 0.000 1.412 19 I CB 1.755 39.205 38.000 -0.917 0.000 1.396 19 I HN 0.510 nan 8.210 nan 0.000 0.543 20 P HA 0.070 nan 4.420 nan 0.000 0.241 20 P C -0.519 176.606 177.300 -0.291 0.000 1.760 20 P CA -0.143 62.730 63.100 -0.379 0.000 1.081 20 P CB -0.577 30.993 31.700 -0.217 0.000 1.975 21 T N 2.008 116.403 114.554 -0.264 0.000 2.884 21 T HA 0.136 4.486 4.350 -0.001 0.000 0.298 21 T C 0.226 174.861 174.700 -0.109 0.000 0.998 21 T CA 0.236 62.225 62.100 -0.184 0.000 1.124 21 T CB 0.651 69.417 68.868 -0.169 0.000 0.931 21 T HN 0.216 nan 8.240 nan 0.000 0.531 22 Q N 2.643 122.397 119.800 -0.077 0.000 2.425 22 Q HA 0.310 4.649 4.340 -0.001 0.000 0.254 22 Q C -0.351 175.626 176.000 -0.037 0.000 1.032 22 Q CA -0.434 55.341 55.803 -0.047 0.000 0.798 22 Q CB 0.245 28.964 28.738 -0.032 0.000 1.210 22 Q HN 0.549 nan 8.270 nan 0.000 0.491 23 R N 3.609 124.088 120.500 -0.034 0.000 3.146 23 R HA -0.270 4.069 4.340 -0.001 0.000 0.250 23 R C -0.353 175.932 176.300 -0.025 0.000 0.912 23 R CA 0.845 56.930 56.100 -0.025 0.000 0.633 23 R CB -1.594 28.696 30.300 -0.017 0.000 1.180 23 R HN 1.054 nan 8.270 nan 0.000 0.464 24 D N -0.501 119.879 120.400 -0.033 0.000 3.041 24 D HA -0.257 4.383 4.640 -0.001 0.000 0.214 24 D C 0.360 176.644 176.300 -0.027 0.000 1.153 24 D CA 2.363 56.346 54.000 -0.029 0.000 0.972 24 D CB -0.101 40.692 40.800 -0.013 0.000 1.126 24 D HN 0.780 nan 8.370 nan 0.000 0.400 25 R N 0.064 120.546 120.500 -0.029 0.000 2.582 25 R HA 0.514 4.854 4.340 -0.001 0.000 0.271 25 R C -2.299 173.978 176.300 -0.039 0.000 1.078 25 R CA -0.972 55.114 56.100 -0.022 0.000 1.127 25 R CB 0.411 30.702 30.300 -0.015 0.000 1.038 25 R HN 0.048 nan 8.270 nan 0.000 0.500 26 P HA 0.022 nan 4.420 nan 0.000 0.274 26 P C -0.600 176.672 177.300 -0.047 0.000 1.237 26 P CA -0.492 62.578 63.100 -0.049 0.000 0.793 26 P CB 0.921 32.611 31.700 -0.017 0.000 0.977 27 V N 1.726 121.592 119.914 -0.080 0.000 2.427 27 V HA 0.229 4.349 4.120 -0.001 0.000 0.268 27 V C 1.052 177.181 176.094 0.058 0.000 1.046 27 V CA -0.334 61.944 62.300 -0.036 0.000 0.970 27 V CB 0.068 31.808 31.823 -0.138 0.000 1.001 27 V HN 0.689 nan 8.190 nan 0.000 0.476 28 A N 6.121 128.997 122.820 0.093 0.000 2.410 28 A HA 0.507 4.826 4.320 -0.001 0.000 0.292 28 A C -0.189 177.512 177.584 0.194 0.000 1.232 28 A CA -0.120 51.988 52.037 0.119 0.000 0.893 28 A CB -0.069 18.988 19.000 0.096 0.000 1.131 28 A HN 0.644 nan 8.150 nan 0.000 0.530 29 V N 3.341 123.373 119.914 0.197 0.000 2.398 29 V HA 0.349 4.469 4.120 -0.001 0.000 0.286 29 V C 0.356 176.576 176.094 0.210 0.000 1.026 29 V CA -0.231 62.223 62.300 0.257 0.000 0.868 29 V CB 1.692 33.644 31.823 0.216 0.000 0.982 29 V HN 0.849 nan 8.190 nan 0.000 0.443 30 S N 3.975 119.813 115.700 0.230 0.000 2.462 30 S HA 0.722 5.191 4.470 -0.001 0.000 0.294 30 S C -0.379 174.329 174.600 0.180 0.000 1.144 30 S CA -0.528 57.777 58.200 0.175 0.000 1.088 30 S CB 1.626 64.914 63.200 0.147 0.000 1.009 30 S HN 0.478 nan 8.310 nan 0.000 0.484 31 V N 2.025 122.026 119.914 0.145 0.000 2.769 31 V HA 0.851 4.970 4.120 -0.001 0.000 0.312 31 V C -0.183 175.970 176.094 0.098 0.000 1.061 31 V CA -0.662 61.718 62.300 0.133 0.000 0.931 31 V CB 1.992 33.894 31.823 0.130 0.000 1.010 31 V HN 0.790 nan 8.190 nan 0.000 0.433 32 S N 3.555 119.307 115.700 0.087 0.000 2.616 32 S HA 0.546 5.015 4.470 -0.001 0.000 0.276 32 S C -1.274 173.344 174.600 0.030 0.000 1.159 32 S CA -0.576 57.658 58.200 0.057 0.000 1.000 32 S CB 0.543 63.792 63.200 0.081 0.000 1.117 32 S HN 0.620 nan 8.310 nan 0.000 0.464 33 L N 4.595 125.765 121.223 -0.089 0.000 2.276 33 L HA 0.576 4.916 4.340 -0.001 0.000 0.286 33 L C 0.075 176.781 176.870 -0.274 0.000 1.061 33 L CA -0.780 53.920 54.840 -0.233 0.000 0.807 33 L CB 0.762 42.393 42.059 -0.713 0.000 1.177 33 L HN 0.406 nan 8.230 nan 0.000 0.429 34 K N 4.449 124.801 120.400 -0.079 0.000 2.291 34 K HA 0.333 4.652 4.320 -0.001 0.000 0.242 34 K C -0.528 176.014 176.600 -0.097 0.000 1.098 34 K CA -0.486 55.813 56.287 0.019 0.000 1.036 34 K CB 0.067 32.694 32.500 0.212 0.000 1.655 34 K HN 0.240 nan 8.250 nan 0.000 0.432 35 F N 1.982 122.003 119.950 0.118 0.000 2.635 35 F HA -0.146 4.380 4.527 -0.001 0.000 0.379 35 F C 1.756 177.615 175.800 0.098 0.000 1.094 35 F CA 0.366 58.456 58.000 0.150 0.000 1.300 35 F CB 0.228 39.319 39.000 0.151 0.000 1.035 35 F HN 0.314 nan 8.300 nan 0.000 0.581 36 I N 0.759 121.414 120.570 0.140 0.000 3.971 36 I HA 0.121 4.291 4.170 -0.001 0.000 0.303 36 I C 0.407 176.295 176.117 -0.382 0.000 1.233 36 I CA 0.660 61.847 61.300 -0.188 0.000 1.346 36 I CB -0.368 37.401 38.000 -0.385 0.000 1.273 36 I HN 0.516 nan 8.210 nan 0.000 0.448 37 N N 0.274 118.865 118.700 -0.183 0.000 2.598 37 N HA 0.457 5.197 4.740 -0.001 0.000 0.263 37 N C -1.634 173.905 175.510 0.048 0.000 1.254 37 N CA -0.325 52.518 53.050 -0.344 0.000 0.863 37 N CB 2.670 41.027 38.487 -0.216 0.000 1.586 37 N HN -0.157 nan 8.380 nan 0.000 0.491 38 I N 2.841 123.469 120.570 0.097 0.000 2.436 38 I HA 0.469 4.639 4.170 -0.001 0.000 0.289 38 I C -0.538 175.612 176.117 0.055 0.000 1.010 38 I CA -0.579 60.745 61.300 0.040 0.000 1.098 38 I CB 1.456 39.405 38.000 -0.085 0.000 1.266 38 I HN 0.305 nan 8.210 nan 0.000 0.434 39 L N 4.122 125.351 121.223 0.009 0.000 2.303 39 L HA 0.535 4.875 4.340 -0.001 0.000 0.256 39 L C -0.391 176.501 176.870 0.037 0.000 1.034 39 L CA -1.102 53.782 54.840 0.073 0.000 0.832 39 L CB 1.201 43.304 42.059 0.073 0.000 1.403 39 L HN 0.372 nan 8.230 nan 0.000 0.419 40 E N 0.634 120.887 120.200 0.088 0.000 2.359 40 E HA -0.147 4.203 4.350 -0.001 0.000 0.157 40 E C -1.116 175.511 176.600 0.044 0.000 1.718 40 E CA 0.295 56.740 56.400 0.075 0.000 0.620 40 E CB -0.607 29.125 29.700 0.053 0.000 1.057 40 E HN 0.325 nan 8.360 nan 0.000 0.322 41 V N 2.975 122.927 119.914 0.063 0.000 2.539 41 V HA 0.447 4.567 4.120 -0.001 0.000 0.292 41 V C 0.470 176.618 176.094 0.089 0.000 1.045 41 V CA -0.636 61.682 62.300 0.030 0.000 0.945 41 V CB 1.885 33.684 31.823 -0.040 0.000 0.993 41 V HN 0.528 nan 8.190 nan 0.000 0.464 42 N N 2.619 121.364 118.700 0.074 0.000 2.609 42 N HA 0.174 4.913 4.740 -0.001 0.000 0.268 42 N C 0.530 176.080 175.510 0.067 0.000 1.106 42 N CA -0.300 52.793 53.050 0.072 0.000 0.823 42 N CB 1.896 40.418 38.487 0.057 0.000 1.263 42 N HN 0.843 nan 8.380 nan 0.000 0.533 43 E N 3.363 123.604 120.200 0.069 0.000 2.347 43 E HA -0.054 4.295 4.350 -0.001 0.000 0.196 43 E C 1.282 177.906 176.600 0.041 0.000 1.008 43 E CA 0.659 57.090 56.400 0.052 0.000 0.852 43 E CB 0.322 30.050 29.700 0.046 0.000 0.783 43 E HN 0.535 nan 8.360 nan 0.000 0.505 44 I N 1.034 121.629 120.570 0.042 0.000 2.193 44 I HA -0.181 3.988 4.170 -0.001 0.000 0.240 44 I C 2.578 178.714 176.117 0.033 0.000 1.084 44 I CA 1.795 63.115 61.300 0.034 0.000 1.365 44 I CB -1.500 36.520 38.000 0.033 0.000 1.064 44 I HN 0.252 nan 8.210 nan 0.000 0.410 45 T N -2.708 111.868 114.554 0.037 0.000 3.086 45 T HA 0.102 4.452 4.350 -0.001 0.000 0.250 45 T C 0.734 175.460 174.700 0.043 0.000 1.074 45 T CA -0.176 61.946 62.100 0.036 0.000 0.988 45 T CB -0.266 68.623 68.868 0.034 0.000 0.988 45 T HN 0.248 nan 8.240 nan 0.000 0.530 46 N N 1.893 120.622 118.700 0.048 0.000 2.738 46 N HA -0.126 4.614 4.740 -0.001 0.000 0.249 46 N C -1.001 174.551 175.510 0.069 0.000 1.047 46 N CA 0.801 53.885 53.050 0.057 0.000 0.707 46 N CB -1.096 37.422 38.487 0.051 0.000 0.937 46 N HN 0.756 nan 8.380 nan 0.000 0.545 47 E N -0.476 119.765 120.200 0.068 0.000 2.293 47 E HA 0.650 5.000 4.350 -0.001 0.000 0.270 47 E C -0.353 176.288 176.600 0.069 0.000 0.879 47 E CA -0.962 55.481 56.400 0.073 0.000 0.756 47 E CB 2.458 32.190 29.700 0.052 0.000 1.208 47 E HN 0.137 nan 8.360 nan 0.000 0.428 48 V N -0.662 119.303 119.914 0.085 0.000 2.808 48 V HA 0.548 4.667 4.120 -0.001 0.000 0.308 48 V C -1.126 175.025 176.094 0.094 0.000 1.099 48 V CA -1.016 61.309 62.300 0.041 0.000 0.920 48 V CB 2.108 33.910 31.823 -0.034 0.000 1.014 48 V HN 0.501 nan 8.190 nan 0.000 0.425 49 D N 2.637 123.068 120.400 0.051 0.000 2.232 49 D HA 0.691 5.331 4.640 -0.001 0.000 0.242 49 D C -0.483 175.892 176.300 0.125 0.000 1.093 49 D CA 0.176 54.233 54.000 0.095 0.000 0.845 49 D CB 1.841 42.675 40.800 0.056 0.000 1.124 49 D HN 0.658 nan 8.370 nan 0.000 0.467 50 V N 2.904 122.989 119.914 0.284 0.000 2.656 50 V HA 0.440 4.559 4.120 -0.001 0.000 0.307 50 V C -0.142 176.223 176.094 0.452 0.000 1.051 50 V CA -0.935 61.576 62.300 0.351 0.000 0.893 50 V CB 2.121 34.205 31.823 0.436 0.000 0.999 50 V HN 0.227 nan 8.190 nan 0.000 0.426 51 V N 5.952 126.078 119.914 0.353 0.000 2.357 51 V HA 0.665 4.785 4.120 -0.001 0.000 0.284 51 V C -0.525 175.759 176.094 0.316 0.000 1.018 51 V CA -0.336 62.097 62.300 0.222 0.000 0.841 51 V CB 0.771 32.644 31.823 0.084 0.000 0.991 51 V HN 0.808 nan 8.190 nan 0.000 0.437 52 F N 1.988 121.994 119.950 0.095 0.000 2.643 52 F HA 0.780 5.306 4.527 -0.001 0.000 0.314 52 F C -1.590 174.288 175.800 0.131 0.000 1.096 52 F CA -1.720 56.263 58.000 -0.028 0.000 0.953 52 F CB 1.392 40.255 39.000 -0.228 0.000 1.345 52 F HN 0.270 nan 8.300 nan 0.000 0.468 53 W N 2.800 124.105 121.300 0.008 0.000 2.317 53 W HA 0.386 5.046 4.660 -0.001 0.000 0.327 53 W C -0.076 176.441 176.519 -0.004 0.000 1.036 53 W CA -1.026 56.255 57.345 -0.107 0.000 1.419 53 W CB 0.942 30.310 29.460 -0.153 0.000 1.253 53 W HN 0.704 nan 8.180 nan 0.000 0.392 54 Q N 3.164 123.076 119.800 0.187 0.000 2.431 54 Q HA 0.008 4.348 4.340 -0.001 0.000 0.234 54 Q C 0.301 176.346 176.000 0.074 0.000 1.203 54 Q CA 0.053 55.984 55.803 0.212 0.000 0.902 54 Q CB 0.408 29.291 28.738 0.241 0.000 1.455 54 Q HN 0.423 nan 8.270 nan 0.000 0.515 55 Q N 2.985 122.845 119.800 0.100 0.000 2.281 55 Q HA 0.098 4.438 4.340 -0.001 0.000 0.267 55 Q C -1.106 174.967 176.000 0.122 0.000 1.053 55 Q CA 0.325 56.171 55.803 0.073 0.000 0.905 55 Q CB 0.638 29.432 28.738 0.092 0.000 1.195 55 Q HN 0.492 nan 8.270 nan 0.000 0.398 56 T N 3.130 117.782 114.554 0.163 0.000 2.807 56 T HA 0.509 4.859 4.350 -0.001 0.000 0.279 56 T C -0.708 174.204 174.700 0.353 0.000 0.993 56 T CA -0.588 61.694 62.100 0.303 0.000 0.970 56 T CB 1.802 70.922 68.868 0.421 0.000 0.950 56 T HN 0.438 nan 8.240 nan 0.000 0.441 57 T N 3.161 117.941 114.554 0.377 0.000 2.952 57 T HA 0.711 5.060 4.350 -0.001 0.000 0.305 57 T C -1.379 173.581 174.700 0.433 0.000 1.064 57 T CA -0.907 61.345 62.100 0.254 0.000 1.008 57 T CB 1.083 70.015 68.868 0.107 0.000 1.078 57 T HN 0.829 nan 8.240 nan 0.000 0.459 58 W N 0.675 122.051 121.300 0.126 0.000 2.923 58 W HA 0.806 5.465 4.660 -0.001 0.000 0.373 58 W C -1.607 174.982 176.519 0.116 0.000 1.205 58 W CA -0.905 56.525 57.345 0.140 0.000 1.180 58 W CB 0.561 30.161 29.460 0.233 0.000 1.477 58 W HN 0.509 nan 8.180 nan 0.000 0.581 59 S N 0.828 116.673 115.700 0.241 0.000 2.568 59 S HA 0.488 4.957 4.470 -0.001 0.000 0.293 59 S C -1.949 172.757 174.600 0.176 0.000 1.089 59 S CA -0.485 57.766 58.200 0.085 0.000 0.945 59 S CB 1.716 64.948 63.200 0.053 0.000 1.077 59 S HN 0.469 nan 8.310 nan 0.000 0.485 60 D N 0.705 121.161 120.400 0.093 0.000 2.527 60 D HA 0.193 4.832 4.640 -0.001 0.000 0.242 60 D C 0.449 176.784 176.300 0.058 0.000 1.285 60 D CA -0.371 53.693 54.000 0.107 0.000 0.886 60 D CB 0.418 41.331 40.800 0.188 0.000 1.402 60 D HN 0.305 nan 8.370 nan 0.000 0.528 61 R N 0.417 120.935 120.500 0.030 0.000 2.377 61 R HA -0.025 4.314 4.340 -0.001 0.000 0.207 61 R C 1.351 177.669 176.300 0.030 0.000 1.075 61 R CA 1.132 57.240 56.100 0.013 0.000 1.035 61 R CB -0.169 30.129 30.300 -0.004 0.000 0.857 61 R HN 0.423 nan 8.270 nan 0.000 0.475 62 T N -2.836 111.747 114.554 0.048 0.000 3.100 62 T HA 0.104 4.453 4.350 -0.001 0.000 0.253 62 T C 1.625 176.380 174.700 0.091 0.000 1.118 62 T CA 0.266 62.400 62.100 0.056 0.000 1.058 62 T CB 0.060 68.955 68.868 0.045 0.000 0.953 62 T HN 0.148 nan 8.240 nan 0.000 0.515 63 L N 0.521 121.815 121.223 0.118 0.000 2.640 63 L HA 0.522 4.861 4.340 -0.001 0.000 0.230 63 L C 1.471 178.520 176.870 0.299 0.000 1.123 63 L CA -0.533 54.422 54.840 0.191 0.000 0.900 63 L CB -0.325 41.852 42.059 0.197 0.000 1.146 63 L HN 0.235 nan 8.230 nan 0.000 0.484 64 A N 0.938 123.851 122.820 0.156 0.000 2.483 64 A HA 0.270 4.590 4.320 -0.001 0.000 0.238 64 A C -0.735 176.962 177.584 0.189 0.000 1.070 64 A CA 0.040 52.106 52.037 0.047 0.000 0.770 64 A CB -0.101 18.858 19.000 -0.069 0.000 1.008 64 A HN 0.429 nan 8.150 nan 0.000 0.497 65 W N 0.349 121.641 121.300 -0.014 0.000 3.047 65 W HA 0.601 5.260 4.660 -0.001 0.000 0.341 65 W C -1.157 175.349 176.519 -0.021 0.000 1.225 65 W CA -0.989 56.348 57.345 -0.014 0.000 1.150 65 W CB 0.733 30.185 29.460 -0.012 0.000 1.470 65 W HN 0.523 nan 8.180 nan 0.000 0.578 66 D N 1.121 121.603 120.400 0.137 0.000 2.402 66 D HA 0.158 4.798 4.640 -0.001 0.000 0.235 66 D C 0.963 177.309 176.300 0.076 0.000 1.226 66 D CA 0.090 54.100 54.000 0.017 0.000 0.918 66 D CB 0.749 41.575 40.800 0.044 0.000 1.043 66 D HN 0.478 nan 8.370 nan 0.000 0.506 67 S N 1.645 117.285 115.700 -0.099 0.000 2.851 67 S HA -0.060 4.410 4.470 -0.001 0.000 0.227 67 S C 1.825 176.402 174.600 -0.038 0.000 0.958 67 S CA 0.035 58.243 58.200 0.014 0.000 0.990 67 S CB 0.028 63.169 63.200 -0.098 0.000 0.790 67 S HN 0.322 nan 8.310 nan 0.000 0.509 68 S N 2.320 117.959 115.700 -0.102 0.000 2.377 68 S HA -0.226 4.243 4.470 -0.001 0.000 0.224 68 S C 0.967 175.328 174.600 -0.398 0.000 1.042 68 S CA 1.251 59.273 58.200 -0.297 0.000 1.086 68 S CB -0.462 62.527 63.200 -0.352 0.000 0.995 68 S HN 0.826 nan 8.310 nan 0.000 0.428 69 H N 0.398 119.496 119.070 0.047 0.000 2.528 69 H HA 0.493 5.048 4.556 -0.001 0.000 0.256 69 H C -0.385 174.974 175.328 0.053 0.000 1.204 69 H CA 0.257 56.329 56.048 0.040 0.000 0.955 69 H CB -0.200 29.578 29.762 0.027 0.000 1.817 69 H HN 0.432 nan 8.280 nan 0.000 0.579 70 S N -0.771 115.021 115.700 0.153 0.000 2.570 70 S HA 0.486 4.955 4.470 -0.001 0.000 0.270 70 S C -3.275 171.436 174.600 0.185 0.000 1.149 70 S CA -1.752 56.537 58.200 0.148 0.000 0.837 70 S CB 2.746 66.039 63.200 0.155 0.000 1.124 70 S HN -0.171 nan 8.310 nan 0.000 0.465 71 P HA 0.063 nan 4.420 nan 0.000 0.263 71 P C -0.047 177.477 177.300 0.374 0.000 1.168 71 P CA 0.289 63.500 63.100 0.185 0.000 0.759 71 P CB 0.245 32.008 31.700 0.105 0.000 0.782 72 D N 1.943 122.484 120.400 0.235 0.000 2.340 72 D HA 0.034 4.673 4.640 -0.001 0.000 0.217 72 D C 0.279 176.700 176.300 0.202 0.000 1.081 72 D CA 0.358 54.448 54.000 0.150 0.000 0.842 72 D CB 0.509 41.289 40.800 -0.034 0.000 0.934 72 D HN 0.424 nan 8.370 nan 0.000 0.511 73 Q N 0.083 120.075 119.800 0.320 0.000 2.426 73 Q HA 0.460 4.799 4.340 -0.001 0.000 0.278 73 Q C -1.715 174.404 176.000 0.199 0.000 1.007 73 Q CA -0.860 55.100 55.803 0.263 0.000 0.850 73 Q CB 3.371 32.173 28.738 0.106 0.000 1.427 73 Q HN 0.070 nan 8.270 nan 0.000 0.391 74 V N -1.806 118.199 119.914 0.151 0.000 3.120 74 V HA 0.737 4.856 4.120 -0.001 0.000 0.303 74 V C -0.985 175.126 176.094 0.027 0.000 1.238 74 V CA -0.724 61.599 62.300 0.038 0.000 1.008 74 V CB 2.185 33.969 31.823 -0.065 0.000 1.064 74 V HN 0.643 nan 8.190 nan 0.000 0.434 75 S N 1.420 117.121 115.700 0.002 0.000 2.525 75 S HA 0.854 5.323 4.470 -0.001 0.000 0.278 75 S C -0.440 174.158 174.600 -0.003 0.000 1.234 75 S CA -0.469 57.733 58.200 0.003 0.000 1.058 75 S CB 1.350 64.549 63.200 -0.002 0.000 0.983 75 S HN 0.942 nan 8.310 nan 0.000 0.495 76 V N 4.921 124.837 119.914 0.004 0.000 2.760 76 V HA 0.397 4.517 4.120 -0.001 0.000 0.309 76 V C -2.635 173.456 176.094 -0.005 0.000 1.077 76 V CA -2.330 59.971 62.300 0.002 0.000 0.910 76 V CB 1.881 33.710 31.823 0.010 0.000 1.008 76 V HN 0.585 nan 8.190 nan 0.000 0.424 77 P HA 0.174 nan 4.420 nan 0.000 0.263 77 P C 1.254 178.523 177.300 -0.051 0.000 1.195 77 P CA -0.003 63.082 63.100 -0.025 0.000 0.762 77 P CB 0.353 32.043 31.700 -0.016 0.000 0.799 78 I N 1.192 121.694 120.570 -0.113 0.000 2.657 78 I HA -0.219 3.950 4.170 -0.001 0.000 0.261 78 I C 1.362 177.415 176.117 -0.107 0.000 1.212 78 I CA 1.679 62.875 61.300 -0.174 0.000 1.453 78 I CB -0.832 36.934 38.000 -0.391 0.000 1.092 78 I HN 0.199 nan 8.210 nan 0.000 0.452 79 S N 0.363 116.020 115.700 -0.072 0.000 2.515 79 S HA 0.028 4.497 4.470 -0.001 0.000 0.231 79 S C 1.593 176.185 174.600 -0.014 0.000 0.987 79 S CA 0.739 58.912 58.200 -0.046 0.000 0.936 79 S CB -0.394 62.784 63.200 -0.037 0.000 0.766 79 S HN 0.545 nan 8.310 nan 0.000 0.528 80 S N 0.778 116.476 115.700 -0.002 0.000 2.540 80 S HA 0.466 4.935 4.470 -0.001 0.000 0.218 80 S C 0.186 174.823 174.600 0.061 0.000 0.977 80 S CA -0.375 57.840 58.200 0.025 0.000 0.918 80 S CB -0.046 63.168 63.200 0.023 0.000 0.806 80 S HN 0.405 nan 8.310 nan 0.000 0.496 81 L N -0.202 121.061 121.223 0.067 0.000 2.309 81 L HA 0.576 4.915 4.340 -0.001 0.000 0.261 81 L C -1.074 175.899 176.870 0.173 0.000 1.021 81 L CA -1.043 53.888 54.840 0.152 0.000 0.823 81 L CB 1.438 43.602 42.059 0.176 0.000 1.366 81 L HN 0.313 nan 8.230 nan 0.000 0.423 82 W N 2.212 123.586 121.300 0.123 0.000 2.335 82 W HA 0.570 5.230 4.660 -0.000 0.000 0.306 82 W C -1.285 175.228 176.519 -0.011 0.000 1.216 82 W CA -0.347 57.026 57.345 0.046 0.000 1.237 82 W CB 0.921 30.401 29.460 0.034 0.000 1.243 82 W HN 0.053 nan 8.180 nan 0.000 0.493 83 V N 9.263 128.485 119.914 -1.152 0.000 2.448 83 V HA 0.336 4.456 4.120 -0.001 0.000 0.295 83 V C -1.834 173.202 176.094 -1.762 0.000 1.025 83 V CA -2.305 59.203 62.300 -1.320 0.000 0.859 83 V CB 1.568 33.014 31.823 -0.629 0.000 0.988 83 V HN 0.488 nan 8.190 nan 0.000 0.431 84 P HA 0.030 nan 4.420 nan 0.000 0.263 84 P C -0.402 176.615 177.300 -0.472 0.000 1.175 84 P CA 0.025 62.512 63.100 -1.021 0.000 0.761 84 P CB 0.280 31.604 31.700 -0.626 0.000 0.794 85 D N 4.239 124.541 120.400 -0.163 0.000 2.713 85 D HA 0.051 4.690 4.640 -0.001 0.000 0.229 85 D C 0.024 176.352 176.300 0.047 0.000 1.136 85 D CA 0.024 54.000 54.000 -0.040 0.000 1.010 85 D CB -0.481 40.362 40.800 0.071 0.000 1.084 85 D HN 0.237 nan 8.370 nan 0.000 0.495 86 L N 0.353 121.579 121.223 0.004 0.000 2.464 86 L HA 0.528 4.867 4.340 -0.001 0.000 0.264 86 L C 0.567 177.453 176.870 0.027 0.000 1.199 86 L CA -0.442 54.438 54.840 0.067 0.000 0.818 86 L CB 0.811 42.916 42.059 0.076 0.000 1.102 86 L HN 0.398 nan 8.230 nan 0.000 0.473 87 A N 1.249 124.080 122.820 0.019 0.000 2.566 87 A HA 0.691 5.010 4.320 -0.001 0.000 0.297 87 A C -0.923 176.616 177.584 -0.075 0.000 1.059 87 A CA -0.447 51.524 52.037 -0.109 0.000 0.691 87 A CB 1.377 20.200 19.000 -0.295 0.000 1.282 87 A HN 0.710 nan 8.150 nan 0.000 0.401 88 A N 1.357 124.186 122.820 0.016 0.000 2.343 88 A HA 0.553 4.873 4.320 -0.001 0.000 0.305 88 A C 0.255 177.931 177.584 0.153 0.000 1.308 88 A CA -0.312 51.855 52.037 0.218 0.000 0.949 88 A CB -0.629 18.637 19.000 0.443 0.000 1.148 88 A HN 0.890 nan 8.150 nan 0.000 0.545 89 Y N 2.150 122.591 120.300 0.236 0.000 2.207 89 Y HA -0.242 4.307 4.550 -0.001 0.000 0.287 89 Y C 2.189 178.201 175.900 0.187 0.000 1.156 89 Y CA 2.119 60.363 58.100 0.240 0.000 1.182 89 Y CB -0.113 38.507 38.460 0.266 0.000 0.979 89 Y HN 0.812 nan 8.280 nan 0.000 0.521 90 N N 0.335 119.258 118.700 0.373 0.000 2.268 90 N HA 0.173 4.912 4.740 -0.001 0.000 0.204 90 N C 0.132 175.801 175.510 0.265 0.000 1.124 90 N CA 0.464 53.693 53.050 0.298 0.000 0.838 90 N CB -0.264 38.397 38.487 0.290 0.000 0.994 90 N HN 0.107 nan 8.380 nan 0.000 0.489 91 A N 1.376 124.287 122.820 0.153 0.000 2.462 91 A HA 0.369 4.689 4.320 -0.001 0.000 0.243 91 A C 1.131 178.623 177.584 -0.154 0.000 1.076 91 A CA -0.540 51.373 52.037 -0.207 0.000 0.773 91 A CB -0.130 18.680 19.000 -0.315 0.000 1.010 91 A HN 0.498 nan 8.150 nan 0.000 0.493 92 I N 0.226 120.678 120.570 -0.198 0.000 3.927 92 I HA 0.350 4.519 4.170 -0.001 0.000 0.332 92 I C 0.175 176.210 176.117 -0.136 0.000 1.485 92 I CA 0.210 61.441 61.300 -0.115 0.000 1.131 92 I CB -0.264 37.703 38.000 -0.055 0.000 1.092 92 I HN 0.454 nan 8.210 nan 0.000 0.410 93 S N 0.774 116.357 115.700 -0.195 0.000 2.535 93 S HA 0.416 4.886 4.470 -0.001 0.000 0.272 93 S C -0.660 173.830 174.600 -0.183 0.000 1.149 93 S CA -1.002 57.100 58.200 -0.163 0.000 0.888 93 S CB 1.649 64.763 63.200 -0.144 0.000 1.110 93 S HN 0.381 nan 8.310 nan 0.000 0.463 94 K N 1.840 122.152 120.400 -0.147 0.000 2.436 94 K HA 0.329 4.649 4.320 -0.001 0.000 0.275 94 K C -2.422 174.102 176.600 -0.127 0.000 0.999 94 K CA -1.150 55.052 56.287 -0.143 0.000 0.980 94 K CB -0.635 31.792 32.500 -0.122 0.000 0.919 94 K HN 0.454 nan 8.250 nan 0.000 0.484 95 P HA -0.075 nan 4.420 nan 0.000 0.265 95 P C -0.977 176.272 177.300 -0.084 0.000 1.193 95 P CA 0.269 63.315 63.100 -0.090 0.000 0.765 95 P CB 0.607 32.271 31.700 -0.060 0.000 0.823 96 E N 2.794 122.942 120.200 -0.086 0.000 2.035 96 E HA 0.262 4.611 4.350 -0.001 0.000 0.271 96 E C -0.798 175.753 176.600 -0.082 0.000 0.953 96 E CA -0.795 55.561 56.400 -0.072 0.000 0.777 96 E CB 0.565 30.229 29.700 -0.060 0.000 1.104 96 E HN 0.146 nan 8.360 nan 0.000 0.408 97 V N 7.072 126.945 119.914 -0.069 0.000 2.415 97 V HA 0.010 4.130 4.120 -0.001 0.000 0.267 97 V C 1.215 177.274 176.094 -0.059 0.000 1.042 97 V CA 0.156 62.413 62.300 -0.071 0.000 1.000 97 V CB 0.672 32.475 31.823 -0.034 0.000 1.015 97 V HN 0.799 nan 8.190 nan 0.000 0.478 98 L N 4.187 125.368 121.223 -0.069 0.000 2.591 98 L HA 0.151 4.491 4.340 -0.001 0.000 0.228 98 L C 1.032 177.870 176.870 -0.053 0.000 1.133 98 L CA 0.315 55.126 54.840 -0.048 0.000 0.880 98 L CB -0.321 41.719 42.059 -0.032 0.000 1.033 98 L HN 0.844 nan 8.230 nan 0.000 0.450 99 T N -4.017 110.494 114.554 -0.073 0.000 2.916 99 T HA 0.536 4.885 4.350 -0.001 0.000 0.292 99 T C -2.719 171.954 174.700 -0.045 0.000 1.055 99 T CA -2.158 59.894 62.100 -0.080 0.000 1.009 99 T CB 1.635 70.413 68.868 -0.150 0.000 1.118 99 T HN -0.300 nan 8.240 nan 0.000 0.497 100 P HA 0.054 nan 4.420 nan 0.000 0.261 100 P C -0.298 177.028 177.300 0.043 0.000 1.165 100 P CA 0.213 63.309 63.100 -0.006 0.000 0.759 100 P CB 0.138 31.827 31.700 -0.018 0.000 0.772 101 Q N 2.433 122.269 119.800 0.061 0.000 3.247 101 Q HA 0.203 4.543 4.340 -0.001 0.000 0.326 101 Q C -0.332 175.711 176.000 0.072 0.000 1.402 101 Q CA -0.053 55.825 55.803 0.125 0.000 0.994 101 Q CB -0.275 28.501 28.738 0.062 0.000 1.647 101 Q HN 0.432 nan 8.270 nan 0.000 0.523 102 L N -0.100 121.194 121.223 0.117 0.000 2.334 102 L HA 0.799 5.139 4.340 -0.001 0.000 0.276 102 L C -0.057 176.893 176.870 0.134 0.000 1.014 102 L CA -0.929 53.948 54.840 0.063 0.000 0.815 102 L CB 1.514 43.593 42.059 0.033 0.000 1.268 102 L HN 0.208 nan 8.230 nan 0.000 0.428 103 A N 2.183 125.039 122.820 0.059 0.000 2.373 103 A HA 0.892 5.212 4.320 -0.001 0.000 0.291 103 A C -0.838 176.771 177.584 0.043 0.000 1.171 103 A CA -0.584 51.511 52.037 0.095 0.000 0.922 103 A CB 1.502 20.507 19.000 0.008 0.000 1.400 103 A HN 0.667 nan 8.150 nan 0.000 0.474 104 R N -0.593 119.916 120.500 0.015 0.000 2.483 104 R HA 0.563 4.903 4.340 -0.001 0.000 0.303 104 R C -1.909 174.381 176.300 -0.016 0.000 0.987 104 R CA -0.144 55.958 56.100 0.004 0.000 0.881 104 R CB 1.366 31.662 30.300 -0.007 0.000 1.177 104 R HN 0.491 nan 8.270 nan 0.000 0.451 105 V N 4.991 124.934 119.914 0.049 0.000 2.483 105 V HA 0.533 4.652 4.120 -0.001 0.000 0.295 105 V C -0.190 176.024 176.094 0.200 0.000 1.035 105 V CA -0.806 61.554 62.300 0.099 0.000 0.896 105 V CB 1.791 33.722 31.823 0.180 0.000 0.986 105 V HN 0.493 nan 8.190 nan 0.000 0.447 106 V N 3.101 123.047 119.914 0.054 0.000 2.732 106 V HA 0.270 4.390 4.120 -0.001 0.000 0.310 106 V C 1.311 177.094 176.094 -0.518 0.000 1.053 106 V CA 0.075 62.321 62.300 -0.090 0.000 0.957 106 V CB 1.765 33.507 31.823 -0.135 0.000 1.018 106 V HN 1.033 nan 8.190 nan 0.000 0.452 107 S N 1.071 116.135 115.700 -1.060 0.000 2.488 107 S HA -0.183 4.287 4.470 -0.001 0.000 0.246 107 S C 0.902 174.907 174.600 -0.991 0.000 0.992 107 S CA 1.367 58.355 58.200 -2.019 0.000 0.963 107 S CB -0.485 61.740 63.200 -1.625 0.000 0.754 107 S HN 0.971 nan 8.310 nan 0.000 0.519 108 D N -0.124 119.955 120.400 -0.535 0.000 2.491 108 D HA 0.291 4.931 4.640 -0.001 0.000 0.228 108 D C 1.235 177.421 176.300 -0.190 0.000 1.183 108 D CA 0.233 54.052 54.000 -0.301 0.000 0.827 108 D CB -0.425 40.245 40.800 -0.215 0.000 0.989 108 D HN 0.452 nan 8.370 nan 0.000 0.494 109 G N 0.584 109.278 108.800 -0.176 0.000 2.184 109 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.264 109 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.264 109 G C 0.048 174.899 174.900 -0.082 0.000 0.975 109 G CA 0.184 45.247 45.100 -0.062 0.000 0.642 109 G HN 0.481 nan 8.290 nan 0.000 0.536 110 E N -0.081 120.043 120.200 -0.126 0.000 2.360 110 E HA 0.454 4.803 4.350 -0.001 0.000 0.269 110 E C -0.069 176.396 176.600 -0.225 0.000 1.022 110 E CA -0.172 56.134 56.400 -0.157 0.000 0.887 110 E CB 1.753 31.376 29.700 -0.129 0.000 0.990 110 E HN 0.149 nan 8.360 nan 0.000 0.426 111 V N 3.939 123.594 119.914 -0.433 0.000 2.604 111 V HA 0.380 4.500 4.120 -0.001 0.000 0.305 111 V C -0.872 174.814 176.094 -0.680 0.000 1.043 111 V CA -0.909 61.022 62.300 -0.615 0.000 0.888 111 V CB 1.709 32.937 31.823 -0.993 0.000 0.995 111 V HN 0.415 nan 8.190 nan 0.000 0.429 112 L N 5.110 126.097 121.223 -0.393 0.000 2.409 112 L HA 0.684 5.023 4.340 -0.001 0.000 0.272 112 L C -1.747 175.121 176.870 -0.003 0.000 0.980 112 L CA -0.481 54.242 54.840 -0.194 0.000 0.826 112 L CB 1.671 43.675 42.059 -0.092 0.000 1.268 112 L HN 0.648 nan 8.230 nan 0.000 0.407 113 Y N 5.866 126.143 120.300 -0.037 0.000 2.346 113 Y HA 0.644 5.194 4.550 -0.001 0.000 0.332 113 Y C -1.107 174.820 175.900 0.046 0.000 0.985 113 Y CA -1.131 56.996 58.100 0.045 0.000 1.112 113 Y CB 1.893 40.471 38.460 0.197 0.000 1.170 113 Y HN 0.741 nan 8.280 nan 0.000 0.447 114 M N 10.566 129.932 119.600 -0.391 0.000 2.126 114 M HA 0.403 4.883 4.480 -0.001 0.000 0.217 114 M C -2.979 172.963 176.300 -0.595 0.000 0.873 114 M CA -1.709 53.339 55.300 -0.420 0.000 0.707 114 M CB 0.788 33.231 32.600 -0.262 0.000 1.515 114 M HN 0.381 nan 8.290 nan 0.000 0.369 115 P HA 0.173 nan 4.420 nan 0.000 0.278 115 P C -0.808 176.273 177.300 -0.364 0.000 1.238 115 P CA -0.184 62.570 63.100 -0.575 0.000 0.794 115 P CB 1.570 32.912 31.700 -0.597 0.000 0.955 116 S N 2.335 117.862 115.700 -0.287 0.000 2.465 116 S HA 0.457 4.926 4.470 -0.001 0.000 0.279 116 S C -0.083 174.401 174.600 -0.193 0.000 1.201 116 S CA -0.641 57.493 58.200 -0.109 0.000 1.053 116 S CB -0.713 62.487 63.200 0.001 0.000 0.953 116 S HN 0.258 nan 8.310 nan 0.000 0.488 117 I N 4.075 124.416 120.570 -0.382 0.000 2.603 117 I HA 0.562 4.731 4.170 -0.001 0.000 0.300 117 I C 0.002 175.890 176.117 -0.382 0.000 1.017 117 I CA -0.933 60.089 61.300 -0.463 0.000 1.098 117 I CB 2.146 39.724 38.000 -0.703 0.000 1.279 117 I HN 0.536 nan 8.210 nan 0.000 0.437 118 R N 4.602 124.997 120.500 -0.174 0.000 2.480 118 R HA 0.598 4.937 4.340 -0.001 0.000 0.306 118 R C -1.314 174.978 176.300 -0.013 0.000 0.958 118 R CA -0.399 55.679 56.100 -0.036 0.000 0.861 118 R CB 1.603 31.893 30.300 -0.017 0.000 1.171 118 R HN 0.737 nan 8.270 nan 0.000 0.445 119 Q N 2.971 122.824 119.800 0.088 0.000 2.353 119 Q HA 0.312 4.651 4.340 -0.001 0.000 0.275 119 Q C -1.583 174.313 176.000 -0.173 0.000 1.029 119 Q CA -0.916 54.842 55.803 -0.074 0.000 0.848 119 Q CB 1.991 30.668 28.738 -0.101 0.000 1.390 119 Q HN 0.641 nan 8.270 nan 0.000 0.401 120 R N 2.103 122.423 120.500 -0.300 0.000 2.457 120 R HA 0.587 4.926 4.340 -0.001 0.000 0.284 120 R C -1.290 174.718 176.300 -0.487 0.000 1.024 120 R CA 0.056 56.030 56.100 -0.210 0.000 1.025 120 R CB 0.661 30.898 30.300 -0.106 0.000 1.063 120 R HN 0.468 nan 8.270 nan 0.000 0.493 121 F N -0.088 119.885 119.950 0.038 0.000 2.603 121 F HA 0.305 4.831 4.527 -0.001 0.000 0.317 121 F C 0.067 175.886 175.800 0.032 0.000 1.066 121 F CA -0.747 57.277 58.000 0.039 0.000 0.941 121 F CB 2.327 41.351 39.000 0.039 0.000 1.291 121 F HN 0.331 nan 8.300 nan 0.000 0.472 122 S N 2.091 117.936 115.700 0.242 0.000 2.532 122 S HA 0.700 5.169 4.470 -0.001 0.000 0.318 122 S C -0.796 173.893 174.600 0.150 0.000 1.083 122 S CA -0.390 57.900 58.200 0.150 0.000 1.131 122 S CB -0.455 62.810 63.200 0.108 0.000 0.973 122 S HN 0.802 nan 8.310 nan 0.000 0.468 123 c N 2.193 120.868 118.600 0.124 0.000 3.285 123 c HA 0.684 5.253 4.570 -0.001 0.000 0.320 123 c C -0.383 173.752 174.090 0.075 0.000 1.411 123 c CA -1.052 55.332 56.329 0.092 0.000 1.429 123 c CB 0.643 43.197 42.510 0.074 0.000 1.812 123 c HN 0.637 nan 8.230 nan 0.000 0.454 124 D N 0.184 120.618 120.400 0.056 0.000 2.417 124 D HA 0.350 4.990 4.640 -0.001 0.000 0.250 124 D C 0.626 176.953 176.300 0.045 0.000 1.166 124 D CA 0.143 54.166 54.000 0.038 0.000 0.881 124 D CB 1.114 41.923 40.800 0.016 0.000 1.164 124 D HN 0.486 nan 8.370 nan 0.000 0.467 125 V N 2.169 122.102 119.914 0.033 0.000 3.502 125 V HA 0.019 4.139 4.120 -0.001 0.000 0.288 125 V C 0.639 176.709 176.094 -0.039 0.000 1.461 125 V CA 0.100 62.414 62.300 0.023 0.000 1.029 125 V CB -0.160 31.706 31.823 0.071 0.000 0.843 125 V HN 0.649 nan 8.190 nan 0.000 0.438 126 S N 1.713 117.396 115.700 -0.029 0.000 2.515 126 S HA 0.431 4.900 4.470 -0.001 0.000 0.285 126 S C 1.261 175.816 174.600 -0.074 0.000 1.265 126 S CA 0.682 58.860 58.200 -0.037 0.000 1.079 126 S CB 0.552 63.739 63.200 -0.022 0.000 0.877 126 S HN 1.326 nan 8.310 nan 0.000 0.493 127 G N 1.303 110.058 108.800 -0.075 0.000 2.179 127 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.220 127 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.220 127 G C 0.572 175.386 174.900 -0.144 0.000 0.990 127 G CA 0.033 45.075 45.100 -0.097 0.000 0.646 127 G HN 1.386 nan 8.290 nan 0.000 0.517 128 V N 0.738 120.553 119.914 -0.165 0.000 2.568 128 V HA -0.042 4.078 4.120 -0.001 0.000 0.253 128 V C 1.525 177.582 176.094 -0.062 0.000 1.072 128 V CA 2.818 64.991 62.300 -0.212 0.000 1.084 128 V CB -0.113 31.646 31.823 -0.106 0.000 0.676 128 V HN 0.407 nan 8.190 nan 0.000 0.469 129 D N 0.610 120.994 120.400 -0.027 0.000 2.491 129 D HA 0.169 4.809 4.640 -0.001 0.000 0.228 129 D C 0.732 177.014 176.300 -0.031 0.000 1.183 129 D CA 0.719 54.714 54.000 -0.008 0.000 0.827 129 D CB 0.284 41.090 40.800 0.010 0.000 0.989 129 D HN 0.735 nan 8.370 nan 0.000 0.494 130 T N -3.553 110.968 114.554 -0.054 0.000 2.927 130 T HA 0.281 4.631 4.350 -0.001 0.000 0.286 130 T C 1.141 175.807 174.700 -0.057 0.000 1.040 130 T CA -0.719 61.350 62.100 -0.051 0.000 1.010 130 T CB 2.680 71.516 68.868 -0.055 0.000 1.177 130 T HN -0.140 nan 8.240 nan 0.000 0.546 131 E N 0.180 120.352 120.200 -0.047 0.000 2.150 131 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 131 E C 1.942 178.508 176.600 -0.057 0.000 0.985 131 E CA 1.410 57.782 56.400 -0.046 0.000 0.814 131 E CB -0.167 29.512 29.700 -0.035 0.000 0.752 131 E HN 0.742 nan 8.360 nan 0.000 0.466 132 S N -0.471 115.191 115.700 -0.063 0.000 2.489 132 S HA 0.175 4.644 4.470 -0.001 0.000 0.228 132 S C 1.176 175.713 174.600 -0.105 0.000 0.995 132 S CA 0.364 58.521 58.200 -0.071 0.000 0.934 132 S CB -0.143 63.020 63.200 -0.062 0.000 0.771 132 S HN 0.543 nan 8.310 nan 0.000 0.522 133 G N 1.186 109.908 108.800 -0.130 0.000 2.698 133 G HA2 0.197 4.157 3.960 -0.001 0.000 0.233 133 G HA3 0.197 4.157 3.960 -0.001 0.000 0.233 133 G C -0.106 174.625 174.900 -0.281 0.000 1.352 133 G CA -0.366 44.601 45.100 -0.222 0.000 0.879 133 G HN 1.440 nan 8.290 nan 0.000 0.567 134 A N -1.719 120.799 122.820 -0.504 0.000 2.313 134 A HA 0.930 5.250 4.320 -0.001 0.000 0.323 134 A C 0.100 177.505 177.584 -0.299 0.000 1.133 134 A CA 0.545 52.323 52.037 -0.431 0.000 0.847 134 A CB 1.798 20.456 19.000 -0.570 0.000 1.308 134 A HN 1.578 nan 8.150 nan 0.000 0.475 135 T N 0.818 115.305 114.554 -0.112 0.000 2.892 135 T HA 0.351 4.700 4.350 -0.001 0.000 0.311 135 T C -1.064 173.660 174.700 0.040 0.000 1.033 135 T CA -0.146 61.946 62.100 -0.014 0.000 0.991 135 T CB 0.431 69.279 68.868 -0.032 0.000 0.981 135 T HN 0.784 nan 8.240 nan 0.000 0.457 136 c N 6.068 124.725 118.600 0.096 0.000 2.239 136 c HA 0.538 5.108 4.570 -0.001 0.000 0.325 136 c C 0.309 174.366 174.090 -0.055 0.000 1.231 136 c CA -0.815 55.535 56.329 0.035 0.000 1.652 136 c CB -0.956 41.571 42.510 0.029 0.000 2.284 136 c HN 0.819 nan 8.230 nan 0.000 0.499 137 R N 5.875 126.355 120.500 -0.033 0.000 2.229 137 R HA 0.579 4.919 4.340 -0.001 0.000 0.328 137 R C -0.760 175.504 176.300 -0.061 0.000 1.009 137 R CA -0.156 55.920 56.100 -0.039 0.000 0.864 137 R CB 1.029 31.326 30.300 -0.004 0.000 1.085 137 R HN 0.695 nan 8.270 nan 0.000 0.453 138 I N 3.141 123.643 120.570 -0.113 0.000 2.378 138 I HA 0.276 4.446 4.170 -0.001 0.000 0.291 138 I C 0.061 176.177 176.117 -0.001 0.000 0.992 138 I CA -0.642 60.562 61.300 -0.161 0.000 1.154 138 I CB 1.624 39.344 38.000 -0.466 0.000 1.315 138 I HN 0.311 nan 8.210 nan 0.000 0.448 139 K N 7.337 127.819 120.400 0.137 0.000 2.265 139 K HA 0.674 4.993 4.320 -0.001 0.000 0.267 139 K C -1.002 175.841 176.600 0.406 0.000 0.994 139 K CA -0.512 55.917 56.287 0.238 0.000 0.860 139 K CB 2.022 34.661 32.500 0.231 0.000 1.099 139 K HN 0.491 nan 8.250 nan 0.000 0.448 140 I N 1.536 122.307 120.570 0.335 0.000 2.498 140 I HA 0.539 4.709 4.170 -0.001 0.000 0.290 140 I C 0.097 176.447 176.117 0.388 0.000 1.032 140 I CA -0.620 60.881 61.300 0.334 0.000 1.073 140 I CB 2.303 40.423 38.000 0.200 0.000 1.251 140 I HN 0.741 nan 8.210 nan 0.000 0.426 141 G N 2.526 111.585 108.800 0.431 0.000 2.506 141 G HA2 0.323 4.283 3.960 -0.001 0.000 0.292 141 G HA3 0.323 4.283 3.960 -0.001 0.000 0.292 141 G C -1.405 173.709 174.900 0.357 0.000 1.425 141 G CA -0.591 44.768 45.100 0.431 0.000 0.788 141 G HN 0.480 nan 8.290 nan 0.000 0.490 142 S N -0.491 115.420 115.700 0.350 0.000 2.552 142 S HA 0.070 4.540 4.470 -0.001 0.000 0.289 142 S C 0.940 175.769 174.600 0.382 0.000 1.304 142 S CA 0.130 58.533 58.200 0.339 0.000 1.063 142 S CB 0.209 63.624 63.200 0.359 0.000 0.848 142 S HN 0.591 nan 8.310 nan 0.000 0.499 143 W N 3.643 124.981 121.300 0.063 0.000 2.539 143 W HA -0.032 4.627 4.660 -0.000 0.000 0.281 143 W C 1.623 178.136 176.519 -0.010 0.000 1.220 143 W CA 1.279 58.588 57.345 -0.060 0.000 1.332 143 W CB -0.275 29.089 29.460 -0.160 0.000 1.095 143 W HN 0.904 nan 8.180 nan 0.000 0.571 144 T N -3.562 111.025 114.554 0.054 0.000 3.003 144 T HA 0.176 4.525 4.350 -0.001 0.000 0.261 144 T C -0.428 174.288 174.700 0.028 0.000 1.003 144 T CA -0.068 62.007 62.100 -0.042 0.000 0.917 144 T CB -0.327 68.455 68.868 -0.144 0.000 1.084 144 T HN -0.031 nan 8.240 nan 0.000 0.522 145 H N 2.557 121.760 119.070 0.221 0.000 2.556 145 H HA 0.501 5.056 4.556 -0.001 0.000 0.310 145 H C 0.047 175.234 175.328 -0.234 0.000 1.057 145 H CA -0.926 55.098 56.048 -0.041 0.000 1.264 145 H CB 0.591 30.348 29.762 -0.009 0.000 1.404 145 H HN 0.525 nan 8.280 nan 0.000 0.462 146 H N -0.297 118.573 119.070 -0.333 0.000 2.546 146 H HA 0.116 4.671 4.556 -0.001 0.000 0.365 146 H C 1.285 176.464 175.328 -0.248 0.000 1.220 146 H CA -0.464 55.164 56.048 -0.699 0.000 1.386 146 H CB 0.689 30.004 29.762 -0.745 0.000 1.510 146 H HN 0.587 nan 8.280 nan 0.000 0.591 147 S N 0.590 116.294 115.700 0.007 0.000 2.428 147 S HA -0.295 4.174 4.470 -0.001 0.000 0.240 147 S C 1.704 176.360 174.600 0.093 0.000 1.036 147 S CA 1.295 59.527 58.200 0.053 0.000 1.009 147 S CB -0.379 62.838 63.200 0.028 0.000 0.803 147 S HN 0.674 nan 8.310 nan 0.000 0.486 148 R N 1.007 121.657 120.500 0.251 0.000 2.236 148 R HA 0.191 4.530 4.340 -0.001 0.000 0.208 148 R C 1.683 178.015 176.300 0.054 0.000 1.036 148 R CA 0.966 57.171 56.100 0.175 0.000 1.001 148 R CB -0.241 30.208 30.300 0.247 0.000 0.896 148 R HN 0.717 nan 8.270 nan 0.000 0.464 149 E N -0.647 119.509 120.200 -0.073 0.000 2.330 149 E HA 0.263 4.613 4.350 -0.001 0.000 0.200 149 E C 0.259 176.771 176.600 -0.148 0.000 0.922 149 E CA 0.259 56.551 56.400 -0.181 0.000 0.935 149 E CB 0.969 30.480 29.700 -0.316 0.000 0.917 149 E HN 0.046 nan 8.360 nan 0.000 0.491 150 I N 0.810 121.343 120.570 -0.062 0.000 2.752 150 I HA 0.158 4.328 4.170 -0.001 0.000 0.295 150 I C -1.175 174.975 176.117 0.055 0.000 1.219 150 I CA -0.772 60.530 61.300 0.005 0.000 1.030 150 I CB 2.416 40.458 38.000 0.070 0.000 1.259 150 I HN -0.090 nan 8.210 nan 0.000 0.423 151 S N 5.012 120.756 115.700 0.074 0.000 2.557 151 S HA 0.784 5.253 4.470 -0.001 0.000 0.291 151 S C -0.833 173.834 174.600 0.113 0.000 1.116 151 S CA -0.698 57.554 58.200 0.086 0.000 0.992 151 S CB 1.759 64.998 63.200 0.066 0.000 1.028 151 S HN 0.450 nan 8.310 nan 0.000 0.484 152 V N -0.263 119.724 119.914 0.122 0.000 2.459 152 V HA 0.818 4.938 4.120 -0.001 0.000 0.295 152 V C -1.414 174.747 176.094 0.111 0.000 1.029 152 V CA -0.651 61.729 62.300 0.133 0.000 0.874 152 V CB 0.840 32.757 31.823 0.157 0.000 0.985 152 V HN 0.887 nan 8.190 nan 0.000 0.438 153 D N 5.639 126.104 120.400 0.108 0.000 2.863 153 D HA 0.493 5.132 4.640 -0.001 0.000 0.245 153 D C -2.994 173.359 176.300 0.088 0.000 1.211 153 D CA -1.033 53.020 54.000 0.088 0.000 0.888 153 D CB 2.587 43.434 40.800 0.078 0.000 1.483 153 D HN 0.528 nan 8.370 nan 0.000 0.533 154 P HA 0.085 nan 4.420 nan 0.000 0.276 154 P C -0.412 176.927 177.300 0.065 0.000 1.243 154 P CA -0.366 62.776 63.100 0.070 0.000 0.768 154 P CB 0.595 32.330 31.700 0.059 0.000 0.856 155 T N 2.454 117.050 114.554 0.070 0.000 2.771 155 T HA 0.075 4.424 4.350 -0.001 0.000 0.277 155 T C 1.396 176.129 174.700 0.055 0.000 0.919 155 T CA 0.264 62.403 62.100 0.064 0.000 1.163 155 T CB -0.863 68.048 68.868 0.072 0.000 0.876 155 T HN 0.468 nan 8.240 nan 0.000 0.545 156 T N 0.794 115.376 114.554 0.047 0.000 3.658 156 T HA 0.028 4.377 4.350 -0.001 0.000 0.250 156 T C 0.618 175.340 174.700 0.037 0.000 1.060 156 T CA -0.700 61.424 62.100 0.040 0.000 0.962 156 T CB -0.757 68.131 68.868 0.033 0.000 1.075 156 T HN 0.768 nan 8.240 nan 0.000 0.610 157 E N 0.955 121.182 120.200 0.044 0.000 2.398 157 E HA 0.075 4.424 4.350 -0.001 0.000 0.263 157 E C -0.600 176.022 176.600 0.037 0.000 1.046 157 E CA -0.638 55.787 56.400 0.042 0.000 0.908 157 E CB 0.330 30.062 29.700 0.052 0.000 0.963 157 E HN 0.474 nan 8.360 nan 0.000 0.431 158 N N 1.208 119.926 118.700 0.029 0.000 2.475 158 N HA 0.112 4.852 4.740 -0.001 0.000 0.267 158 N C -0.889 174.632 175.510 0.019 0.000 1.169 158 N CA 0.127 53.189 53.050 0.020 0.000 0.947 158 N CB 0.820 39.315 38.487 0.014 0.000 1.061 158 N HN 0.476 nan 8.380 nan 0.000 0.466 159 S N 1.625 117.331 115.700 0.009 0.000 2.580 159 S HA 0.033 4.503 4.470 -0.001 0.000 0.281 159 S C -1.608 172.975 174.600 -0.028 0.000 1.129 159 S CA -0.964 57.230 58.200 -0.011 0.000 0.862 159 S CB 1.190 64.397 63.200 0.011 0.000 1.090 159 S HN 0.581 nan 8.310 nan 0.000 0.451 160 D N 1.384 121.744 120.400 -0.067 0.000 2.378 160 D HA 0.234 4.874 4.640 -0.001 0.000 0.238 160 D C 0.927 177.195 176.300 -0.053 0.000 1.180 160 D CA 0.246 54.207 54.000 -0.066 0.000 0.895 160 D CB 0.674 41.418 40.800 -0.093 0.000 1.192 160 D HN 0.493 nan 8.370 nan 0.000 0.438 161 D N 0.304 120.686 120.400 -0.030 0.000 2.110 161 D HA -0.112 4.527 4.640 -0.001 0.000 0.202 161 D C 1.157 177.462 176.300 0.008 0.000 0.975 161 D CA 0.999 55.000 54.000 0.002 0.000 0.839 161 D CB -0.326 40.463 40.800 -0.018 0.000 0.996 161 D HN 0.412 nan 8.370 nan 0.000 0.464 162 S N 0.249 115.930 115.700 -0.032 0.000 2.602 162 S HA 0.101 4.570 4.470 -0.001 0.000 0.246 162 S C 1.224 175.842 174.600 0.031 0.000 1.009 162 S CA -0.380 57.832 58.200 0.020 0.000 1.052 162 S CB 0.594 63.758 63.200 -0.062 0.000 0.778 162 S HN 0.181 nan 8.310 nan 0.000 0.455 163 E N 0.953 121.098 120.200 -0.091 0.000 2.051 163 E HA -0.200 4.149 4.350 -0.001 0.000 0.192 163 E C 0.550 177.000 176.600 -0.249 0.000 0.991 163 E CA 1.351 57.605 56.400 -0.243 0.000 0.799 163 E CB -0.120 29.294 29.700 -0.475 0.000 0.748 163 E HN 0.756 nan 8.360 nan 0.000 0.449 164 Y N -1.012 119.273 120.300 -0.025 0.000 2.482 164 Y HA 0.165 4.714 4.550 -0.001 0.000 0.270 164 Y C 0.257 176.070 175.900 -0.145 0.000 1.152 164 Y CA -0.479 57.523 58.100 -0.163 0.000 1.292 164 Y CB -0.130 38.065 38.460 -0.441 0.000 1.070 164 Y HN -0.002 nan 8.280 nan 0.000 0.528 165 F N 1.149 121.079 119.950 -0.035 0.000 2.572 165 F HA 0.101 4.628 4.527 -0.001 0.000 0.370 165 F C 1.082 176.856 175.800 -0.043 0.000 1.103 165 F CA -0.301 57.683 58.000 -0.027 0.000 1.286 165 F CB 0.531 39.532 39.000 0.001 0.000 1.105 165 F HN -0.212 nan 8.300 nan 0.000 0.583 166 S N 4.418 119.746 115.700 -0.619 0.000 2.549 166 S HA 0.006 4.476 4.470 -0.001 0.000 0.286 166 S C 1.009 175.436 174.600 -0.288 0.000 1.314 166 S CA -0.098 57.858 58.200 -0.407 0.000 1.062 166 S CB 0.591 63.560 63.200 -0.386 0.000 0.865 166 S HN 0.819 nan 8.310 nan 0.000 0.498 167 Q N 3.819 123.426 119.800 -0.322 0.000 2.389 167 Q HA -0.037 4.302 4.340 -0.001 0.000 0.204 167 Q C 0.334 176.167 176.000 -0.279 0.000 0.944 167 Q CA 1.194 56.817 55.803 -0.300 0.000 0.908 167 Q CB -0.271 28.185 28.738 -0.470 0.000 1.002 167 Q HN 0.867 nan 8.270 nan 0.000 0.493 168 Y N 1.197 121.488 120.300 -0.014 0.000 2.490 168 Y HA 0.250 4.801 4.550 0.001 0.000 0.281 168 Y C 0.935 176.833 175.900 -0.002 0.000 1.174 168 Y CA -0.421 57.674 58.100 -0.008 0.000 1.295 168 Y CB 0.096 38.546 38.460 -0.016 0.000 1.062 168 Y HN 0.065 nan 8.280 nan 0.000 0.522 169 S N 0.722 116.471 115.700 0.081 0.000 2.576 169 S HA 0.090 4.560 4.470 -0.001 0.000 0.276 169 S C 1.427 176.134 174.600 0.178 0.000 1.339 169 S CA -0.561 57.714 58.200 0.126 0.000 1.039 169 S CB 0.750 63.971 63.200 0.035 0.000 0.902 169 S HN 0.411 nan 8.310 nan 0.000 0.516 170 R N 1.650 122.244 120.500 0.156 0.000 2.316 170 R HA 0.074 4.413 4.340 -0.001 0.000 0.202 170 R C -0.448 175.539 176.300 -0.523 0.000 1.029 170 R CA 0.653 56.625 56.100 -0.215 0.000 1.018 170 R CB -0.174 29.880 30.300 -0.411 0.000 0.888 170 R HN 0.531 nan 8.270 nan 0.000 0.471 171 F N 0.146 120.246 119.950 0.250 0.000 2.661 171 F HA 0.316 4.842 4.527 -0.001 0.000 0.347 171 F C 0.154 176.119 175.800 0.275 0.000 1.086 171 F CA -1.324 56.834 58.000 0.263 0.000 1.016 171 F CB 1.046 40.254 39.000 0.346 0.000 1.368 171 F HN -0.129 nan 8.300 nan 0.000 0.505 172 E N 0.417 120.774 120.200 0.262 0.000 2.356 172 E HA 0.522 4.872 4.350 -0.001 0.000 0.275 172 E C -1.766 174.705 176.600 -0.215 0.000 0.904 172 E CA -0.903 55.477 56.400 -0.034 0.000 0.757 172 E CB 2.358 32.070 29.700 0.019 0.000 1.232 172 E HN 0.264 nan 8.360 nan 0.000 0.442 173 I N 3.309 123.596 120.570 -0.471 0.000 2.325 173 I HA 0.106 4.276 4.170 -0.001 0.000 0.291 173 I C 1.018 177.032 176.117 -0.171 0.000 1.019 173 I CA -0.378 60.707 61.300 -0.358 0.000 1.302 173 I CB 0.585 38.312 38.000 -0.454 0.000 1.401 173 I HN 0.772 nan 8.210 nan 0.000 0.485 174 L N 3.751 124.912 121.223 -0.104 0.000 2.298 174 L HA 0.142 4.482 4.340 -0.001 0.000 0.209 174 L C 0.171 177.002 176.870 -0.064 0.000 1.084 174 L CA 0.749 55.545 54.840 -0.073 0.000 0.816 174 L CB 0.098 42.119 42.059 -0.063 0.000 0.967 174 L HN 0.678 nan 8.230 nan 0.000 0.460 175 D N -1.977 118.383 120.400 -0.066 0.000 2.722 175 D HA 0.320 4.960 4.640 -0.001 0.000 0.231 175 D C -1.556 174.721 176.300 -0.040 0.000 1.218 175 D CA -0.297 53.676 54.000 -0.045 0.000 0.753 175 D CB 1.820 42.600 40.800 -0.034 0.000 1.471 175 D HN -0.297 nan 8.370 nan 0.000 0.455 176 V N 2.044 121.952 119.914 -0.009 0.000 2.525 176 V HA 0.715 4.834 4.120 -0.001 0.000 0.299 176 V C -0.344 175.772 176.094 0.036 0.000 1.034 176 V CA -0.479 61.837 62.300 0.027 0.000 0.863 176 V CB 1.676 33.562 31.823 0.105 0.000 0.999 176 V HN 0.749 nan 8.190 nan 0.000 0.423 177 T N 1.773 116.346 114.554 0.031 0.000 2.840 177 T HA 0.620 4.970 4.350 -0.001 0.000 0.287 177 T C -0.772 173.949 174.700 0.035 0.000 0.991 177 T CA -0.764 61.353 62.100 0.027 0.000 0.964 177 T CB 1.548 70.423 68.868 0.012 0.000 0.954 177 T HN 0.574 nan 8.240 nan 0.000 0.438 178 Q N 2.744 122.568 119.800 0.039 0.000 2.314 178 Q HA 0.451 4.791 4.340 -0.001 0.000 0.259 178 Q C -0.225 175.795 176.000 0.034 0.000 0.951 178 Q CA -0.742 55.085 55.803 0.039 0.000 0.909 178 Q CB 2.362 31.126 28.738 0.044 0.000 1.236 178 Q HN 0.642 nan 8.270 nan 0.000 0.444 179 K N 1.824 122.243 120.400 0.031 0.000 2.502 179 K HA 0.510 4.830 4.320 -0.001 0.000 0.256 179 K C -0.950 175.672 176.600 0.036 0.000 1.053 179 K CA -0.675 55.629 56.287 0.029 0.000 1.002 179 K CB 1.418 33.930 32.500 0.020 0.000 1.384 179 K HN 0.337 nan 8.250 nan 0.000 0.537 180 K N 0.670 121.089 120.400 0.032 0.000 2.469 180 K HA 0.332 4.652 4.320 -0.001 0.000 0.254 180 K C -1.314 175.303 176.600 0.028 0.000 0.939 180 K CA -0.664 55.647 56.287 0.040 0.000 0.812 180 K CB 1.489 34.014 32.500 0.043 0.000 1.301 180 K HN 0.586 nan 8.250 nan 0.000 0.433 181 N N -0.092 118.627 118.700 0.032 0.000 3.102 181 N HA 0.359 5.099 4.740 -0.001 0.000 0.299 181 N C -1.748 173.775 175.510 0.021 0.000 1.482 181 N CA -0.651 52.406 53.050 0.012 0.000 0.785 181 N CB 2.102 40.583 38.487 -0.011 0.000 1.680 181 N HN 0.442 nan 8.380 nan 0.000 0.594 182 S N 0.708 116.406 115.700 -0.002 0.000 2.325 182 S HA 0.319 4.789 4.470 -0.001 0.000 0.228 182 S C -1.561 173.012 174.600 -0.046 0.000 0.942 182 S CA -0.524 57.681 58.200 0.009 0.000 1.070 182 S CB -0.247 62.960 63.200 0.011 0.000 1.232 182 S HN 0.229 nan 8.310 nan 0.000 0.405 183 V N 3.543 123.407 119.914 -0.083 0.000 2.713 183 V HA 0.675 4.794 4.120 -0.001 0.000 0.307 183 V C 0.578 176.431 176.094 -0.401 0.000 1.052 183 V CA -0.537 61.593 62.300 -0.283 0.000 0.967 183 V CB 2.024 33.589 31.823 -0.430 0.000 1.019 183 V HN 0.769 nan 8.190 nan 0.000 0.459 184 T N 2.639 116.904 114.554 -0.483 0.000 2.925 184 T HA 0.714 5.063 4.350 -0.001 0.000 0.285 184 T C -1.190 173.140 174.700 -0.617 0.000 1.021 184 T CA -0.167 61.730 62.100 -0.339 0.000 1.042 184 T CB 1.028 69.814 68.868 -0.137 0.000 1.037 184 T HN 0.476 nan 8.240 nan 0.000 0.481 185 Y N -0.235 120.078 120.300 0.021 0.000 2.536 185 Y HA 0.308 4.857 4.550 -0.001 0.000 0.347 185 Y C 1.609 177.500 175.900 -0.016 0.000 1.000 185 Y CA -1.197 56.886 58.100 -0.028 0.000 1.051 185 Y CB 1.439 39.834 38.460 -0.108 0.000 1.259 185 Y HN 0.704 nan 8.280 nan 0.000 0.468 186 S N -1.527 114.258 115.700 0.141 0.000 2.559 186 S HA -0.220 4.249 4.470 -0.001 0.000 0.250 186 S C 1.475 176.116 174.600 0.067 0.000 0.977 186 S CA 1.228 59.474 58.200 0.077 0.000 0.958 186 S CB -1.258 61.978 63.200 0.060 0.000 0.751 186 S HN 0.859 nan 8.310 nan 0.000 0.534 187 C N -0.102 119.248 119.300 0.084 0.000 2.538 187 C HA 0.479 4.938 4.460 -0.001 0.000 0.281 187 C C 1.119 176.151 174.990 0.069 0.000 1.320 187 C CA -0.440 58.608 59.018 0.051 0.000 1.714 187 C CB -1.237 26.507 27.740 0.007 0.000 2.095 187 C HN 0.663 nan 8.230 nan 0.000 0.497 188 C N 0.369 119.737 119.300 0.113 0.000 2.994 188 C HA 0.576 5.035 4.460 -0.001 0.000 0.304 188 C C -1.488 173.558 174.990 0.094 0.000 1.273 188 C CA -0.710 58.376 59.018 0.114 0.000 1.537 188 C CB 1.442 29.294 27.740 0.187 0.000 2.001 188 C HN 0.338 nan 8.230 nan 0.000 0.471 189 P HA -0.005 nan 4.420 nan 0.000 0.230 189 P C 0.200 177.486 177.300 -0.023 0.000 1.168 189 P CA 1.048 64.149 63.100 0.002 0.000 0.793 189 P CB 0.201 31.889 31.700 -0.019 0.000 0.851 190 E N 1.085 121.254 120.200 -0.052 0.000 2.392 190 E HA 0.407 4.757 4.350 -0.001 0.000 0.259 190 E C -0.327 176.261 176.600 -0.019 0.000 1.108 190 E CA -0.601 55.705 56.400 -0.156 0.000 0.916 190 E CB 0.874 30.279 29.700 -0.492 0.000 0.989 190 E HN -0.031 nan 8.360 nan 0.000 0.432 191 A N 1.654 124.433 122.820 -0.068 0.000 2.306 191 A HA 0.498 4.817 4.320 -0.001 0.000 0.330 191 A C -1.450 176.133 177.584 -0.002 0.000 1.146 191 A CA -0.716 51.342 52.037 0.036 0.000 0.827 191 A CB 0.492 19.488 19.000 -0.007 0.000 1.178 191 A HN 0.551 nan 8.150 nan 0.000 0.490 192 Y N 1.047 121.436 120.300 0.148 0.000 2.356 192 Y HA 0.320 4.870 4.550 -0.001 0.000 0.334 192 Y C 0.517 176.512 175.900 0.158 0.000 0.958 192 Y CA -0.315 57.914 58.100 0.216 0.000 1.196 192 Y CB 1.122 39.786 38.460 0.340 0.000 1.137 192 Y HN 0.737 nan 8.280 nan 0.000 0.485 193 E N 2.739 123.066 120.200 0.211 0.000 2.392 193 E HA 0.217 4.566 4.350 -0.001 0.000 0.264 193 E C -0.963 175.770 176.600 0.220 0.000 1.024 193 E CA 0.132 56.631 56.400 0.165 0.000 0.903 193 E CB 0.580 30.353 29.700 0.123 0.000 0.963 193 E HN 0.679 nan 8.360 nan 0.000 0.432 194 D N -0.485 120.013 120.400 0.164 0.000 2.837 194 D HA 0.297 4.937 4.640 -0.001 0.000 0.220 194 D C -1.365 175.015 176.300 0.133 0.000 1.236 194 D CA -0.751 53.368 54.000 0.198 0.000 0.838 194 D CB 0.951 41.854 40.800 0.173 0.000 1.647 194 D HN 0.103 nan 8.370 nan 0.000 0.486 195 V N 0.959 120.962 119.914 0.148 0.000 2.465 195 V HA 0.350 4.469 4.120 -0.001 0.000 0.279 195 V C 0.068 176.215 176.094 0.088 0.000 1.045 195 V CA -0.504 61.858 62.300 0.102 0.000 0.938 195 V CB 1.280 33.161 31.823 0.098 0.000 0.986 195 V HN 0.672 nan 8.190 nan 0.000 0.467 196 E N 3.979 124.213 120.200 0.057 0.000 2.092 196 E HA 0.470 4.819 4.350 -0.001 0.000 0.271 196 E C -1.350 175.267 176.600 0.028 0.000 0.919 196 E CA -0.478 55.947 56.400 0.041 0.000 0.760 196 E CB 1.586 31.302 29.700 0.026 0.000 1.106 196 E HN 0.514 nan 8.360 nan 0.000 0.408 197 V N 3.739 123.663 119.914 0.016 0.000 2.407 197 V HA 0.234 4.353 4.120 -0.001 0.000 0.278 197 V C -0.142 175.958 176.094 0.010 0.000 1.037 197 V CA -0.571 61.745 62.300 0.028 0.000 0.900 197 V CB 1.546 33.394 31.823 0.041 0.000 0.983 197 V HN 0.620 nan 8.190 nan 0.000 0.459 198 S N 5.774 121.481 115.700 0.013 0.000 2.461 198 S HA 0.531 5.001 4.470 -0.001 0.000 0.322 198 S C -0.507 174.069 174.600 -0.040 0.000 1.063 198 S CA -0.366 57.824 58.200 -0.017 0.000 1.120 198 S CB 0.927 64.122 63.200 -0.008 0.000 0.968 198 S HN 0.568 nan 8.310 nan 0.000 0.467 199 L N 4.337 125.491 121.223 -0.116 0.000 2.289 199 L HA 0.478 4.817 4.340 -0.001 0.000 0.285 199 L C -0.081 176.776 176.870 -0.022 0.000 1.049 199 L CA 0.024 54.730 54.840 -0.225 0.000 0.804 199 L CB 0.822 42.492 42.059 -0.648 0.000 1.195 199 L HN 0.644 nan 8.230 nan 0.000 0.428 200 N N 4.759 123.454 118.700 -0.008 0.000 2.483 200 N HA 0.545 5.285 4.740 -0.001 0.000 0.267 200 N C -1.560 173.994 175.510 0.073 0.000 0.998 200 N CA -0.526 52.539 53.050 0.025 0.000 0.918 200 N CB 0.832 39.294 38.487 -0.043 0.000 1.215 200 N HN 0.467 nan 8.380 nan 0.000 0.500 201 F N 1.212 121.059 119.950 -0.171 0.000 2.664 201 F HA 0.688 5.214 4.527 -0.001 0.000 0.317 201 F C -1.039 174.746 175.800 -0.024 0.000 1.108 201 F CA -1.258 56.659 58.000 -0.138 0.000 0.957 201 F CB 0.991 39.878 39.000 -0.188 0.000 1.365 201 F HN 0.403 nan 8.300 nan 0.000 0.475 202 R N 0.554 121.050 120.500 -0.008 0.000 2.663 202 R HA 0.426 4.765 4.340 -0.001 0.000 0.267 202 R C -1.712 174.701 176.300 0.189 0.000 1.038 202 R CA -1.131 54.953 56.100 -0.026 0.000 0.886 202 R CB 1.873 32.129 30.300 -0.074 0.000 1.249 202 R HN 0.818 nan 8.270 nan 0.000 0.463 203 K N 2.521 123.004 120.400 0.139 0.000 2.419 203 K HA 0.043 4.363 4.320 -0.001 0.000 0.282 203 K C -0.650 175.881 176.600 -0.115 0.000 1.056 203 K CA 0.020 56.237 56.287 -0.116 0.000 1.035 203 K CB 0.497 32.918 32.500 -0.132 0.000 0.921 203 K HN 0.490 nan 8.250 nan 0.000 0.472 204 K N 2.553 122.867 120.400 -0.144 0.000 2.440 204 K HA -0.062 4.258 4.320 -0.001 0.000 0.275 204 K C 0.284 176.841 176.600 -0.073 0.000 1.082 204 K CA 0.283 56.526 56.287 -0.073 0.000 1.135 204 K CB 0.420 32.890 32.500 -0.051 0.000 0.864 204 K HN 0.679 nan 8.250 nan 0.000 0.479 205 G N 3.098 111.871 108.800 -0.045 0.000 2.504 205 G HA2 0.165 4.124 3.960 -0.001 0.000 0.326 205 G HA3 0.165 4.124 3.960 -0.001 0.000 0.326 205 G C 0.160 175.045 174.900 -0.025 0.000 1.073 205 G CA -0.899 44.178 45.100 -0.037 0.000 1.030 205 G HN 0.576 nan 8.290 nan 0.000 0.448 206 R N 1.023 121.509 120.500 -0.023 0.000 2.858 206 R HA 0.262 4.602 4.340 -0.001 0.000 0.228 206 R C 0.599 176.892 176.300 -0.011 0.000 1.471 206 R CA -0.316 55.776 56.100 -0.013 0.000 1.342 206 R CB -0.666 29.628 30.300 -0.009 0.000 1.152 206 R HN 0.303 nan 8.270 nan 0.000 0.521 207 S N 0.000 115.692 115.700 -0.013 0.000 2.498 207 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 207 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 207 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 207 S HN 0.000 nan 8.310 nan 0.000 0.517