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 2zju_1_B 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 NFRKKGRSE 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 0.000 177.601 177.584 0.028 0.000 1.274 0 A CA 0.000 52.051 52.037 0.024 0.000 0.836 0 A CB 0.000 19.004 19.000 0.007 0.000 0.831 1 A N 2.978 125.821 122.820 0.038 0.000 2.684 1 A HA 0.633 4.955 4.320 0.003 0.000 0.289 1 A C -0.535 177.063 177.584 0.023 0.000 1.139 1 A CA -0.012 52.042 52.037 0.029 0.000 0.793 1 A CB 0.193 19.227 19.000 0.057 0.000 1.334 1 A HN 1.043 nan 8.150 nan 0.000 0.408 2 D N 1.083 121.480 120.400 -0.004 0.000 2.475 2 D HA 0.460 5.102 4.640 0.003 0.000 0.286 2 D C 1.145 177.422 176.300 -0.038 0.000 1.205 2 D CA -0.529 53.468 54.000 -0.007 0.000 1.092 2 D CB 0.330 41.123 40.800 -0.012 0.000 1.147 2 D HN 0.148 nan 8.370 nan 0.000 0.575 3 R N -0.520 119.958 120.500 -0.037 0.000 2.090 3 R HA 0.163 4.505 4.340 0.003 0.000 0.228 3 R C 2.092 178.343 176.300 -0.082 0.000 1.110 3 R CA 1.538 57.600 56.100 -0.064 0.000 0.973 3 R CB -1.261 29.018 30.300 -0.036 0.000 0.869 3 R HN 0.526 nan 8.270 nan 0.000 0.440 4 A N 1.343 124.129 122.820 -0.056 0.000 1.892 4 A HA -0.237 4.085 4.320 0.003 0.000 0.218 4 A C 1.566 179.131 177.584 -0.033 0.000 1.188 4 A CA 2.172 54.181 52.037 -0.047 0.000 0.631 4 A CB -0.618 18.349 19.000 -0.055 0.000 0.822 4 A HN 0.270 nan 8.150 nan 0.000 0.447 5 D N 0.046 120.416 120.400 -0.049 0.000 2.084 5 D HA -0.117 4.525 4.640 0.003 0.000 0.196 5 D C 1.956 178.200 176.300 -0.094 0.000 0.985 5 D CA 1.359 55.349 54.000 -0.017 0.000 0.826 5 D CB -0.543 40.238 40.800 -0.032 0.000 0.978 5 D HN 0.522 nan 8.370 nan 0.000 0.456 6 I N 0.623 121.044 120.570 -0.250 0.000 2.236 6 I HA -0.280 3.892 4.170 0.003 0.000 0.249 6 I C 2.445 178.316 176.117 -0.410 0.000 1.102 6 I CA 0.745 61.712 61.300 -0.554 0.000 1.365 6 I CB -0.172 37.373 38.000 -0.758 0.000 1.051 6 I HN 0.007 nan 8.210 nan 0.000 0.420 7 L N -0.249 120.845 121.223 -0.215 0.000 2.095 7 L HA -0.203 4.139 4.340 0.003 0.000 0.204 7 L C 2.463 179.302 176.870 -0.051 0.000 1.080 7 L CA 1.593 56.358 54.840 -0.126 0.000 0.759 7 L CB -0.825 41.195 42.059 -0.064 0.000 0.914 7 L HN 0.154 nan 8.230 nan 0.000 0.439 8 Y N 0.854 121.081 120.300 -0.122 0.000 2.081 8 Y HA -0.318 4.234 4.550 0.003 0.000 0.280 8 Y C 2.466 178.320 175.900 -0.077 0.000 1.163 8 Y CA 2.287 60.337 58.100 -0.083 0.000 1.135 8 Y CB -0.510 37.907 38.460 -0.072 0.000 0.970 8 Y HN 0.353 nan 8.280 nan 0.000 0.498 9 N N 0.310 118.934 118.700 -0.127 0.000 2.223 9 N HA -0.172 4.570 4.740 0.003 0.000 0.185 9 N C 2.026 177.440 175.510 -0.160 0.000 1.016 9 N CA 1.657 54.601 53.050 -0.177 0.000 0.863 9 N CB -0.307 38.134 38.487 -0.077 0.000 0.983 9 N HN 0.454 nan 8.380 nan 0.000 0.429 10 I N 1.017 121.498 120.570 -0.148 0.000 2.315 10 I HA -0.188 3.984 4.170 0.003 0.000 0.248 10 I C 2.200 178.265 176.117 -0.087 0.000 1.117 10 I CA 0.925 62.168 61.300 -0.095 0.000 1.404 10 I CB -0.024 37.913 38.000 -0.106 0.000 1.071 10 I HN 0.038 nan 8.210 nan 0.000 0.419 11 R N -0.002 120.419 120.500 -0.133 0.000 2.236 11 R HA -0.076 4.266 4.340 0.003 0.000 0.208 11 R C 2.035 178.239 176.300 -0.160 0.000 1.036 11 R CA 0.727 56.753 56.100 -0.124 0.000 1.001 11 R CB 0.033 30.260 30.300 -0.122 0.000 0.896 11 R HN 0.480 nan 8.270 nan 0.000 0.464 12 Q N -0.829 118.832 119.800 -0.232 0.000 2.376 12 Q HA -0.012 4.330 4.340 0.003 0.000 0.206 12 Q C 0.893 176.828 176.000 -0.109 0.000 0.921 12 Q CA 1.356 57.033 55.803 -0.209 0.000 0.911 12 Q CB 0.829 29.382 28.738 -0.309 0.000 1.032 12 Q HN 0.284 nan 8.270 nan 0.000 0.510 13 T N -3.177 111.330 114.554 -0.079 0.000 3.182 13 T HA 0.281 4.633 4.350 0.003 0.000 0.277 13 T C 0.113 174.811 174.700 -0.003 0.000 1.013 13 T CA -0.382 61.699 62.100 -0.031 0.000 0.900 13 T CB 0.776 69.636 68.868 -0.013 0.000 1.098 13 T HN -0.143 nan 8.240 nan 0.000 0.543 14 S N 1.236 116.934 115.700 -0.004 0.000 2.561 14 S HA 0.585 5.057 4.470 0.003 0.000 0.303 14 S C -0.823 173.800 174.600 0.038 0.000 1.110 14 S CA -0.833 57.387 58.200 0.033 0.000 1.034 14 S CB 0.638 63.867 63.200 0.048 0.000 1.010 14 S HN 0.243 nan 8.310 nan 0.000 0.482 15 R N 4.907 125.441 120.500 0.057 0.000 2.287 15 R HA 0.290 4.632 4.340 0.003 0.000 0.316 15 R C -2.115 174.263 176.300 0.129 0.000 1.050 15 R CA -2.065 54.073 56.100 0.063 0.000 0.983 15 R CB 1.194 31.516 30.300 0.036 0.000 1.140 15 R HN 0.535 nan 8.270 nan 0.000 0.528 16 P HA -0.099 nan 4.420 nan 0.000 0.229 16 P C -0.109 177.335 177.300 0.240 0.000 1.150 16 P CA 1.012 64.218 63.100 0.178 0.000 0.765 16 P CB 0.516 32.265 31.700 0.082 0.000 0.783 17 D N -0.904 119.625 120.400 0.214 0.000 2.513 17 D HA 0.141 4.783 4.640 0.003 0.000 0.222 17 D C -0.216 176.212 176.300 0.213 0.000 1.210 17 D CA 0.050 54.188 54.000 0.230 0.000 0.825 17 D CB 1.365 42.240 40.800 0.126 0.000 1.037 17 D HN 0.012 nan 8.370 nan 0.000 0.506 18 V N 2.439 122.441 119.914 0.146 0.000 2.349 18 V HA 0.276 4.398 4.120 0.003 0.000 0.284 18 V C 0.359 176.238 176.094 -0.359 0.000 1.014 18 V CA -0.974 61.303 62.300 -0.038 0.000 0.826 18 V CB 2.297 34.096 31.823 -0.039 0.000 1.009 18 V HN 0.072 nan 8.190 nan 0.000 0.431 19 I N 8.037 128.238 120.570 -0.615 0.000 2.742 19 I HA 0.149 4.321 4.170 0.003 0.000 0.287 19 I C -1.338 174.285 176.117 -0.824 0.000 1.186 19 I CA -1.126 59.364 61.300 -1.350 0.000 1.417 19 I CB 1.269 38.682 38.000 -0.979 0.000 1.377 19 I HN 0.484 nan 8.210 nan 0.000 0.556 20 P HA 0.022 nan 4.420 nan 0.000 0.244 20 P C -0.593 176.537 177.300 -0.284 0.000 1.723 20 P CA -0.094 62.778 63.100 -0.379 0.000 1.110 20 P CB -0.659 30.915 31.700 -0.210 0.000 1.972 21 T N 2.662 117.065 114.554 -0.252 0.000 2.776 21 T HA 0.110 4.462 4.350 0.003 0.000 0.292 21 T C 0.306 174.947 174.700 -0.097 0.000 0.921 21 T CA 0.190 62.191 62.100 -0.165 0.000 1.038 21 T CB 0.006 68.787 68.868 -0.145 0.000 0.910 21 T HN 0.221 nan 8.240 nan 0.000 0.536 22 Q N 4.126 123.886 119.800 -0.068 0.000 2.327 22 Q HA 0.308 4.650 4.340 0.003 0.000 0.254 22 Q C 0.817 176.799 176.000 -0.030 0.000 0.952 22 Q CA 0.099 55.879 55.803 -0.038 0.000 0.884 22 Q CB 0.415 29.141 28.738 -0.020 0.000 1.224 22 Q HN 0.551 nan 8.270 nan 0.000 0.422 23 R N 3.001 123.487 120.500 -0.023 0.000 3.923 23 R HA -0.277 4.065 4.340 0.003 0.000 0.400 23 R C -0.127 176.160 176.300 -0.022 0.000 0.241 23 R CA 1.714 57.804 56.100 -0.017 0.000 1.284 23 R CB -1.647 28.646 30.300 -0.011 0.000 1.006 23 R HN 0.849 nan 8.270 nan 0.000 0.559 24 D N 1.189 121.578 120.400 -0.018 0.000 2.538 24 D HA 0.133 4.775 4.640 0.003 0.000 0.241 24 D C -0.101 176.189 176.300 -0.016 0.000 1.297 24 D CA 0.050 54.039 54.000 -0.019 0.000 0.804 24 D CB 0.475 41.269 40.800 -0.011 0.000 1.122 24 D HN 0.328 nan 8.370 nan 0.000 0.519 25 R N 0.837 121.328 120.500 -0.015 0.000 2.801 25 R HA 0.360 4.702 4.340 0.003 0.000 0.273 25 R C -2.218 174.071 176.300 -0.019 0.000 1.080 25 R CA -1.109 54.986 56.100 -0.008 0.000 1.197 25 R CB -0.925 29.373 30.300 -0.003 0.000 1.109 25 R HN 0.004 nan 8.270 nan 0.000 0.535 26 P HA 0.076 nan 4.420 nan 0.000 0.276 26 P C -0.401 176.888 177.300 -0.018 0.000 1.244 26 P CA -0.479 62.612 63.100 -0.016 0.000 0.801 26 P CB 0.870 32.577 31.700 0.013 0.000 1.006 27 V N 1.574 121.462 119.914 -0.044 0.000 2.530 27 V HA 0.313 4.435 4.120 0.003 0.000 0.282 27 V C 0.932 177.062 176.094 0.059 0.000 1.048 27 V CA -0.343 61.946 62.300 -0.019 0.000 0.997 27 V CB 0.436 32.189 31.823 -0.117 0.000 0.987 27 V HN 0.699 nan 8.190 nan 0.000 0.477 28 A N 5.672 128.553 122.820 0.103 0.000 2.279 28 A HA 0.638 4.960 4.320 0.003 0.000 0.306 28 A C -0.406 177.301 177.584 0.205 0.000 1.300 28 A CA -0.336 51.778 52.037 0.128 0.000 0.925 28 A CB 0.247 19.310 19.000 0.105 0.000 1.152 28 A HN 0.664 nan 8.150 nan 0.000 0.544 29 V N 2.758 122.788 119.914 0.193 0.000 2.398 29 V HA 0.472 4.594 4.120 0.003 0.000 0.286 29 V C 0.570 176.779 176.094 0.193 0.000 1.026 29 V CA -0.408 62.040 62.300 0.246 0.000 0.868 29 V CB 1.557 33.488 31.823 0.181 0.000 0.982 29 V HN 0.858 nan 8.190 nan 0.000 0.443 30 S N 4.616 120.444 115.700 0.214 0.000 2.429 30 S HA 0.678 5.150 4.470 0.003 0.000 0.302 30 S C -0.737 173.957 174.600 0.155 0.000 1.115 30 S CA -0.438 57.854 58.200 0.153 0.000 1.095 30 S CB 1.073 64.351 63.200 0.130 0.000 0.987 30 S HN 0.493 nan 8.310 nan 0.000 0.474 31 V N 4.469 124.452 119.914 0.114 0.000 2.448 31 V HA 0.737 4.858 4.120 0.003 0.000 0.295 31 V C -0.089 176.044 176.094 0.064 0.000 1.025 31 V CA -0.562 61.796 62.300 0.097 0.000 0.859 31 V CB 1.608 33.478 31.823 0.078 0.000 0.988 31 V HN 0.867 nan 8.190 nan 0.000 0.431 32 S N 5.474 121.212 115.700 0.062 0.000 2.540 32 S HA 0.787 5.259 4.470 0.003 0.000 0.275 32 S C -1.358 173.252 174.600 0.017 0.000 1.123 32 S CA -0.589 57.634 58.200 0.037 0.000 0.907 32 S CB 1.297 64.534 63.200 0.061 0.000 1.081 32 S HN 0.562 nan 8.310 nan 0.000 0.476 33 L N 3.925 125.107 121.223 -0.070 0.000 2.322 33 L HA 0.638 4.980 4.340 0.003 0.000 0.281 33 L C -0.283 176.453 176.870 -0.223 0.000 1.014 33 L CA -0.898 53.821 54.840 -0.201 0.000 0.815 33 L CB 1.696 43.400 42.059 -0.591 0.000 1.247 33 L HN 0.478 nan 8.230 nan 0.000 0.421 34 K N 3.897 124.222 120.400 -0.125 0.000 2.484 34 K HA 0.357 4.679 4.320 0.003 0.000 0.226 34 K C -0.810 175.679 176.600 -0.185 0.000 1.031 34 K CA -0.479 55.773 56.287 -0.058 0.000 1.026 34 K CB 0.611 33.184 32.500 0.122 0.000 1.412 34 K HN 0.259 nan 8.250 nan 0.000 0.492 35 F N 3.011 122.974 119.950 0.022 0.000 2.590 35 F HA -0.075 4.454 4.527 0.004 0.000 0.389 35 F C 1.764 177.624 175.800 0.100 0.000 1.049 35 F CA 0.125 58.167 58.000 0.071 0.000 1.199 35 F CB 0.273 39.267 39.000 -0.010 0.000 1.058 35 F HN 0.325 nan 8.300 nan 0.000 0.556 36 I N 1.306 121.973 120.570 0.163 0.000 3.339 36 I HA 0.096 4.267 4.170 0.003 0.000 0.285 36 I C 0.617 176.679 176.117 -0.091 0.000 1.201 36 I CA 0.705 61.973 61.300 -0.053 0.000 1.434 36 I CB -0.566 37.252 38.000 -0.302 0.000 1.152 36 I HN 0.516 nan 8.210 nan 0.000 0.443 37 N N 0.086 118.828 118.700 0.069 0.000 2.935 37 N HA 0.408 5.150 4.740 0.003 0.000 0.248 37 N C -1.671 173.949 175.510 0.183 0.000 1.276 37 N CA -0.353 52.618 53.050 -0.132 0.000 0.906 37 N CB 2.564 40.979 38.487 -0.121 0.000 1.564 37 N HN -0.163 nan 8.380 nan 0.000 0.500 38 I N 3.358 124.035 120.570 0.179 0.000 2.439 38 I HA 0.303 4.475 4.170 0.003 0.000 0.283 38 I C 0.745 176.933 176.117 0.118 0.000 1.023 38 I CA -0.423 60.903 61.300 0.043 0.000 1.100 38 I CB 1.527 39.395 38.000 -0.219 0.000 1.238 38 I HN 0.383 nan 8.210 nan 0.000 0.445 39 L N 3.860 125.136 121.223 0.088 0.000 2.543 39 L HA 0.296 4.638 4.340 0.003 0.000 0.181 39 L C 1.058 178.051 176.870 0.205 0.000 1.437 39 L CA -0.376 54.563 54.840 0.165 0.000 3.059 39 L CB -0.192 41.931 42.059 0.107 0.000 2.916 39 L HN 0.539 nan 8.230 nan 0.000 1.037 40 E N 0.752 121.037 120.200 0.141 0.000 2.414 40 E HA 0.156 4.508 4.350 0.003 0.000 0.263 40 E C -1.524 175.151 176.600 0.125 0.000 1.000 40 E CA -0.084 56.404 56.400 0.148 0.000 0.914 40 E CB 0.861 30.621 29.700 0.099 0.000 0.948 40 E HN 0.131 nan 8.360 nan 0.000 0.444 41 V N 5.382 125.409 119.914 0.188 0.000 2.567 41 V HA 0.177 4.299 4.120 0.003 0.000 0.298 41 V C -0.632 175.564 176.094 0.170 0.000 1.047 41 V CA -0.999 61.401 62.300 0.166 0.000 0.880 41 V CB 1.698 33.650 31.823 0.214 0.000 1.009 41 V HN 0.670 nan 8.190 nan 0.000 0.429 42 N N 3.152 121.925 118.700 0.122 0.000 2.558 42 N HA 0.229 4.971 4.740 0.003 0.000 0.242 42 N C 0.757 176.318 175.510 0.086 0.000 0.979 42 N CA -0.259 52.849 53.050 0.098 0.000 0.931 42 N CB 1.938 40.471 38.487 0.076 0.000 1.122 42 N HN 0.825 nan 8.380 nan 0.000 0.508 43 E N 3.197 123.445 120.200 0.081 0.000 2.268 43 E HA -0.047 4.305 4.350 0.003 0.000 0.195 43 E C 1.179 177.806 176.600 0.045 0.000 0.995 43 E CA 0.857 57.292 56.400 0.059 0.000 0.836 43 E CB 0.253 29.981 29.700 0.047 0.000 0.763 43 E HN 0.687 nan 8.360 nan 0.000 0.491 44 I N 0.478 121.075 120.570 0.045 0.000 2.162 44 I HA -0.218 3.954 4.170 0.003 0.000 0.238 44 I C 2.559 178.698 176.117 0.037 0.000 1.076 44 I CA 1.662 62.984 61.300 0.036 0.000 1.353 44 I CB -0.368 37.652 38.000 0.034 0.000 1.063 44 I HN 0.214 nan 8.210 nan 0.000 0.408 45 T N -2.518 112.062 114.554 0.043 0.000 3.113 45 T HA 0.052 4.404 4.350 0.003 0.000 0.256 45 T C 0.720 175.450 174.700 0.049 0.000 1.131 45 T CA -0.083 62.042 62.100 0.042 0.000 1.074 45 T CB -0.306 68.587 68.868 0.042 0.000 0.944 45 T HN 0.300 nan 8.240 nan 0.000 0.516 46 N N 2.251 120.983 118.700 0.055 0.000 2.681 46 N HA -0.121 4.621 4.740 0.003 0.000 0.259 46 N C -0.990 174.567 175.510 0.077 0.000 1.066 46 N CA 0.835 53.923 53.050 0.063 0.000 0.717 46 N CB -1.030 37.489 38.487 0.054 0.000 0.885 46 N HN 0.772 nan 8.380 nan 0.000 0.547 47 E N -0.976 119.274 120.200 0.084 0.000 2.383 47 E HA 0.728 5.080 4.350 0.003 0.000 0.275 47 E C -0.462 176.196 176.600 0.097 0.000 0.918 47 E CA -1.044 55.412 56.400 0.092 0.000 0.764 47 E CB 2.453 32.196 29.700 0.070 0.000 1.252 47 E HN 0.114 nan 8.360 nan 0.000 0.449 48 V N -1.638 118.342 119.914 0.111 0.000 3.012 48 V HA 0.578 4.700 4.120 0.003 0.000 0.307 48 V C -1.273 174.885 176.094 0.107 0.000 1.166 48 V CA -0.963 61.383 62.300 0.076 0.000 0.974 48 V CB 2.241 34.069 31.823 0.009 0.000 1.040 48 V HN 0.625 nan 8.190 nan 0.000 0.428 49 D N 1.842 122.283 120.400 0.067 0.000 2.381 49 D HA 0.697 5.339 4.640 0.003 0.000 0.235 49 D C -0.672 175.697 176.300 0.115 0.000 1.068 49 D CA 0.119 54.175 54.000 0.092 0.000 0.832 49 D CB 1.942 42.781 40.800 0.066 0.000 1.101 49 D HN 0.619 nan 8.370 nan 0.000 0.515 50 V N 2.205 122.265 119.914 0.245 0.000 2.960 50 V HA 0.607 4.729 4.120 0.003 0.000 0.315 50 V C 0.039 176.373 176.094 0.400 0.000 1.087 50 V CA -0.905 61.588 62.300 0.321 0.000 0.982 50 V CB 2.351 34.430 31.823 0.426 0.000 1.039 50 V HN 0.253 nan 8.190 nan 0.000 0.437 51 V N 3.261 123.404 119.914 0.382 0.000 2.588 51 V HA 0.783 4.905 4.120 0.003 0.000 0.304 51 V C -0.855 175.407 176.094 0.281 0.000 1.042 51 V CA -0.402 62.015 62.300 0.194 0.000 0.877 51 V CB 1.308 33.174 31.823 0.071 0.000 0.996 51 V HN 0.882 nan 8.190 nan 0.000 0.425 52 F N 1.582 121.520 119.950 -0.020 0.000 2.741 52 F HA 0.739 5.268 4.527 0.004 0.000 0.311 52 F C -1.977 173.815 175.800 -0.013 0.000 1.149 52 F CA -1.627 56.264 58.000 -0.181 0.000 0.930 52 F CB 1.135 39.904 39.000 -0.386 0.000 1.312 52 F HN 0.331 nan 8.300 nan 0.000 0.450 53 W N 2.469 123.726 121.300 -0.071 0.000 2.316 53 W HA 0.463 5.125 4.660 0.004 0.000 0.308 53 W C -0.244 176.241 176.519 -0.057 0.000 1.106 53 W CA -0.872 56.382 57.345 -0.151 0.000 1.262 53 W CB 1.349 30.720 29.460 -0.149 0.000 1.233 53 W HN 0.710 nan 8.180 nan 0.000 0.447 54 Q N 3.109 122.974 119.800 0.109 0.000 2.566 54 Q HA 0.113 4.455 4.340 0.003 0.000 0.221 54 Q C -0.057 175.963 176.000 0.033 0.000 1.195 54 Q CA -0.107 55.767 55.803 0.118 0.000 0.967 54 Q CB 0.356 29.163 28.738 0.116 0.000 1.337 54 Q HN 0.408 nan 8.270 nan 0.000 0.553 55 Q N 2.158 122.002 119.800 0.073 0.000 2.263 55 Q HA 0.107 4.449 4.340 0.003 0.000 0.270 55 Q C -0.689 175.369 176.000 0.097 0.000 1.104 55 Q CA 0.480 56.317 55.803 0.056 0.000 0.909 55 Q CB 0.732 29.519 28.738 0.082 0.000 1.214 55 Q HN 0.383 nan 8.270 nan 0.000 0.400 56 T N 2.197 116.832 114.554 0.136 0.000 2.841 56 T HA 0.531 4.883 4.350 0.003 0.000 0.283 56 T C -0.393 174.482 174.700 0.290 0.000 1.000 56 T CA -0.648 61.618 62.100 0.278 0.000 0.977 56 T CB 1.692 70.830 68.868 0.451 0.000 0.979 56 T HN 0.379 nan 8.240 nan 0.000 0.446 57 T N 3.078 117.826 114.554 0.323 0.000 2.952 57 T HA 0.711 5.063 4.350 0.003 0.000 0.305 57 T C -1.319 173.598 174.700 0.361 0.000 1.064 57 T CA -0.970 61.231 62.100 0.169 0.000 1.008 57 T CB 1.029 69.937 68.868 0.066 0.000 1.078 57 T HN 0.809 nan 8.240 nan 0.000 0.459 58 W N 0.619 121.984 121.300 0.108 0.000 2.959 58 W HA 0.804 5.466 4.660 0.003 0.000 0.358 58 W C -1.367 175.215 176.519 0.107 0.000 1.228 58 W CA -1.029 56.389 57.345 0.123 0.000 1.183 58 W CB 0.930 30.510 29.460 0.200 0.000 1.467 58 W HN 0.600 nan 8.180 nan 0.000 0.578 59 S N 1.124 116.988 115.700 0.274 0.000 2.500 59 S HA 0.422 4.894 4.470 0.003 0.000 0.301 59 S C -1.795 172.946 174.600 0.235 0.000 1.092 59 S CA -0.438 57.839 58.200 0.127 0.000 1.030 59 S CB 1.036 64.282 63.200 0.077 0.000 1.031 59 S HN 0.516 nan 8.310 nan 0.000 0.483 60 D N 3.123 123.623 120.400 0.167 0.000 2.421 60 D HA 0.326 4.968 4.640 0.003 0.000 0.254 60 D C 0.850 177.208 176.300 0.097 0.000 1.238 60 D CA -0.527 53.576 54.000 0.171 0.000 0.919 60 D CB 0.875 41.838 40.800 0.272 0.000 1.152 60 D HN 0.430 nan 8.370 nan 0.000 0.552 61 R N 1.069 121.605 120.500 0.060 0.000 2.120 61 R HA -0.073 4.269 4.340 0.003 0.000 0.234 61 R C 1.871 178.205 176.300 0.056 0.000 1.123 61 R CA 1.264 57.390 56.100 0.044 0.000 0.975 61 R CB -1.548 28.765 30.300 0.022 0.000 0.866 61 R HN 0.542 nan 8.270 nan 0.000 0.446 62 T N -1.455 113.131 114.554 0.055 0.000 3.077 62 T HA 0.001 4.353 4.350 0.003 0.000 0.269 62 T C 1.759 176.509 174.700 0.083 0.000 1.146 62 T CA 0.795 62.927 62.100 0.054 0.000 1.091 62 T CB -0.193 68.697 68.868 0.036 0.000 0.892 62 T HN 0.169 nan 8.240 nan 0.000 0.533 63 L N 0.007 121.301 121.223 0.117 0.000 2.515 63 L HA 0.475 4.817 4.340 0.003 0.000 0.223 63 L C 1.846 178.893 176.870 0.296 0.000 1.079 63 L CA -0.208 54.736 54.840 0.174 0.000 0.857 63 L CB -0.479 41.685 42.059 0.176 0.000 1.050 63 L HN 0.277 nan 8.230 nan 0.000 0.476 64 A N 0.801 123.740 122.820 0.198 0.000 2.547 64 A HA 0.164 4.486 4.320 0.003 0.000 0.233 64 A C -0.710 177.053 177.584 0.299 0.000 1.067 64 A CA 0.431 52.561 52.037 0.155 0.000 0.763 64 A CB -0.239 18.777 19.000 0.027 0.000 1.007 64 A HN 0.444 nan 8.150 nan 0.000 0.506 65 W N 0.474 121.770 121.300 -0.006 0.000 3.059 65 W HA 0.540 5.202 4.660 0.003 0.000 0.329 65 W C -1.250 175.266 176.519 -0.006 0.000 1.246 65 W CA -0.837 56.507 57.345 -0.001 0.000 1.190 65 W CB 0.644 30.106 29.460 0.005 0.000 1.423 65 W HN 0.574 nan 8.180 nan 0.000 0.571 66 D N 1.385 121.862 120.400 0.127 0.000 2.383 66 D HA 0.197 4.839 4.640 0.003 0.000 0.252 66 D C 0.530 176.824 176.300 -0.011 0.000 1.166 66 D CA 0.714 54.716 54.000 0.002 0.000 0.879 66 D CB 1.338 42.181 40.800 0.071 0.000 1.164 66 D HN 0.523 nan 8.370 nan 0.000 0.462 67 S N 0.987 116.584 115.700 -0.172 0.000 2.741 67 S HA 0.066 4.538 4.470 0.003 0.000 0.247 67 S C 1.259 175.796 174.600 -0.105 0.000 1.050 67 S CA -0.023 58.106 58.200 -0.118 0.000 1.025 67 S CB -0.129 62.898 63.200 -0.287 0.000 0.897 67 S HN 0.305 nan 8.310 nan 0.000 0.508 68 S N 0.983 116.596 115.700 -0.145 0.000 2.395 68 S HA 0.027 4.499 4.470 0.003 0.000 0.225 68 S C 0.796 175.137 174.600 -0.432 0.000 1.027 68 S CA 0.452 58.467 58.200 -0.309 0.000 0.965 68 S CB -0.576 62.393 63.200 -0.385 0.000 0.812 68 S HN 0.695 nan 8.310 nan 0.000 0.482 69 H N 1.480 120.574 119.070 0.040 0.000 2.676 69 H HA 0.565 5.123 4.556 0.003 0.000 0.238 69 H C -0.273 175.096 175.328 0.068 0.000 1.276 69 H CA 0.004 56.079 56.048 0.045 0.000 0.983 69 H CB 0.086 29.870 29.762 0.037 0.000 2.000 69 H HN 0.545 nan 8.280 nan 0.000 0.584 70 S N -0.976 114.822 115.700 0.163 0.000 2.595 70 S HA 0.426 4.898 4.470 0.003 0.000 0.270 70 S C -3.291 171.429 174.600 0.200 0.000 1.145 70 S CA -1.536 56.774 58.200 0.183 0.000 0.825 70 S CB 2.323 65.657 63.200 0.223 0.000 1.107 70 S HN -0.155 nan 8.310 nan 0.000 0.461 71 P HA 0.143 nan 4.420 nan 0.000 0.264 71 P C -0.018 177.510 177.300 0.381 0.000 1.183 71 P CA 0.204 63.441 63.100 0.229 0.000 0.763 71 P CB 0.252 32.064 31.700 0.187 0.000 0.807 72 D N 1.939 122.455 120.400 0.194 0.000 2.369 72 D HA 0.013 4.655 4.640 0.003 0.000 0.211 72 D C 0.010 176.346 176.300 0.060 0.000 1.077 72 D CA 0.337 54.336 54.000 -0.002 0.000 0.842 72 D CB 0.452 41.163 40.800 -0.147 0.000 0.947 72 D HN 0.418 nan 8.370 nan 0.000 0.509 73 Q N -0.052 119.920 119.800 0.286 0.000 2.391 73 Q HA 0.533 4.875 4.340 0.003 0.000 0.279 73 Q C -1.252 174.891 176.000 0.239 0.000 1.028 73 Q CA -0.952 55.008 55.803 0.262 0.000 0.836 73 Q CB 3.346 32.142 28.738 0.097 0.000 1.414 73 Q HN 0.075 nan 8.270 nan 0.000 0.397 74 V N -2.163 117.868 119.914 0.195 0.000 3.232 74 V HA 0.711 4.833 4.120 0.003 0.000 0.303 74 V C -0.825 175.296 176.094 0.045 0.000 1.311 74 V CA -0.897 61.451 62.300 0.080 0.000 1.061 74 V CB 2.179 34.004 31.823 0.003 0.000 1.085 74 V HN 0.641 nan 8.190 nan 0.000 0.447 75 S N 0.770 116.478 115.700 0.013 0.000 2.433 75 S HA 0.811 5.283 4.470 0.003 0.000 0.310 75 S C -0.520 174.077 174.600 -0.005 0.000 1.097 75 S CA -0.469 57.735 58.200 0.006 0.000 1.103 75 S CB 1.293 64.493 63.200 -0.001 0.000 0.992 75 S HN 0.762 nan 8.310 nan 0.000 0.469 76 V N 5.466 125.378 119.914 -0.002 0.000 2.656 76 V HA 0.447 4.569 4.120 0.003 0.000 0.307 76 V C -2.502 173.585 176.094 -0.012 0.000 1.051 76 V CA -2.444 59.849 62.300 -0.011 0.000 0.893 76 V CB 1.754 33.570 31.823 -0.011 0.000 0.999 76 V HN 0.566 nan 8.190 nan 0.000 0.426 77 P HA 0.147 nan 4.420 nan 0.000 0.265 77 P C 1.086 178.356 177.300 -0.051 0.000 1.193 77 P CA -0.062 63.022 63.100 -0.027 0.000 0.765 77 P CB 0.372 32.059 31.700 -0.022 0.000 0.823 78 I N 0.971 121.479 120.570 -0.103 0.000 2.657 78 I HA -0.223 3.949 4.170 0.003 0.000 0.261 78 I C 1.453 177.499 176.117 -0.118 0.000 1.212 78 I CA 1.773 62.966 61.300 -0.178 0.000 1.453 78 I CB -0.914 36.838 38.000 -0.413 0.000 1.092 78 I HN 0.189 nan 8.210 nan 0.000 0.452 79 S N -0.384 115.270 115.700 -0.077 0.000 2.522 79 S HA 0.073 4.545 4.470 0.003 0.000 0.227 79 S C 1.701 176.288 174.600 -0.021 0.000 0.986 79 S CA 0.634 58.804 58.200 -0.050 0.000 0.929 79 S CB -0.430 62.748 63.200 -0.038 0.000 0.769 79 S HN 0.480 nan 8.310 nan 0.000 0.529 80 S N 1.108 116.799 115.700 -0.015 0.000 2.575 80 S HA 0.438 4.910 4.470 0.003 0.000 0.215 80 S C 0.109 174.727 174.600 0.030 0.000 0.966 80 S CA -0.274 57.927 58.200 0.002 0.000 0.911 80 S CB -0.436 62.760 63.200 -0.006 0.000 0.780 80 S HN 0.648 nan 8.310 nan 0.000 0.514 81 L N -3.895 117.355 121.223 0.046 0.000 2.510 81 L HA 0.758 5.100 4.340 0.003 0.000 0.252 81 L C -1.043 175.921 176.870 0.157 0.000 1.091 81 L CA -1.344 53.570 54.840 0.124 0.000 0.888 81 L CB 0.333 42.486 42.059 0.157 0.000 1.507 81 L HN 0.095 nan 8.230 nan 0.000 0.407 82 W N 0.897 122.240 121.300 0.072 0.000 2.261 82 W HA 0.722 5.384 4.660 0.003 0.000 0.323 82 W C -1.232 175.280 176.519 -0.011 0.000 1.243 82 W CA -0.191 57.160 57.345 0.011 0.000 1.210 82 W CB 1.214 30.668 29.460 -0.010 0.000 1.149 82 W HN 0.394 nan 8.180 nan 0.000 0.562 83 V N 7.861 127.024 119.914 -1.253 0.000 2.760 83 V HA 0.334 4.456 4.120 0.003 0.000 0.309 83 V C -2.004 172.890 176.094 -2.000 0.000 1.077 83 V CA -2.210 59.255 62.300 -1.392 0.000 0.910 83 V CB 2.084 33.511 31.823 -0.659 0.000 1.008 83 V HN 0.454 nan 8.190 nan 0.000 0.424 84 P HA 0.098 nan 4.420 nan 0.000 0.265 84 P C -0.436 176.554 177.300 -0.517 0.000 1.193 84 P CA -0.062 62.386 63.100 -1.086 0.000 0.765 84 P CB 0.293 31.599 31.700 -0.657 0.000 0.823 85 D N 4.332 124.608 120.400 -0.208 0.000 2.994 85 D HA 0.029 4.671 4.640 0.003 0.000 0.240 85 D C 0.005 176.372 176.300 0.111 0.000 1.195 85 D CA -0.006 53.991 54.000 -0.005 0.000 0.957 85 D CB -0.458 40.444 40.800 0.169 0.000 1.105 85 D HN 0.258 nan 8.370 nan 0.000 0.477 86 L N 0.301 121.552 121.223 0.047 0.000 2.473 86 L HA 0.466 4.808 4.340 0.003 0.000 0.268 86 L C 0.650 177.597 176.870 0.128 0.000 1.215 86 L CA -0.271 54.640 54.840 0.117 0.000 0.823 86 L CB 0.652 42.756 42.059 0.075 0.000 1.099 86 L HN 0.314 nan 8.230 nan 0.000 0.483 87 A N 1.271 124.196 122.820 0.176 0.000 2.589 87 A HA 0.739 5.060 4.320 0.003 0.000 0.296 87 A C -0.996 176.682 177.584 0.157 0.000 1.062 87 A CA -0.441 51.679 52.037 0.138 0.000 0.686 87 A CB 1.424 20.463 19.000 0.064 0.000 1.282 87 A HN 0.726 nan 8.150 nan 0.000 0.404 88 A N 0.952 123.871 122.820 0.165 0.000 2.279 88 A HA 0.569 4.891 4.320 0.003 0.000 0.306 88 A C 0.295 178.070 177.584 0.318 0.000 1.300 88 A CA -0.413 51.755 52.037 0.219 0.000 0.925 88 A CB -0.531 18.759 19.000 0.483 0.000 1.152 88 A HN 0.890 nan 8.150 nan 0.000 0.544 89 Y N 1.988 122.420 120.300 0.219 0.000 2.256 89 Y HA -0.204 4.347 4.550 0.002 0.000 0.288 89 Y C 1.882 177.898 175.900 0.193 0.000 1.155 89 Y CA 0.989 59.233 58.100 0.241 0.000 1.203 89 Y CB 0.059 38.672 38.460 0.255 0.000 0.980 89 Y HN 0.844 nan 8.280 nan 0.000 0.530 90 N N 0.582 119.500 118.700 0.363 0.000 2.273 90 N HA 0.189 4.931 4.740 0.003 0.000 0.231 90 N C -0.267 175.443 175.510 0.334 0.000 1.134 90 N CA 0.096 53.324 53.050 0.296 0.000 0.856 90 N CB 0.066 38.697 38.487 0.240 0.000 1.068 90 N HN 0.020 nan 8.380 nan 0.000 0.510 91 A N 1.186 124.163 122.820 0.262 0.000 2.388 91 A HA 0.469 4.791 4.320 0.003 0.000 0.257 91 A C 1.102 178.653 177.584 -0.055 0.000 1.095 91 A CA -0.695 51.324 52.037 -0.030 0.000 0.791 91 A CB 0.053 18.965 19.000 -0.146 0.000 1.029 91 A HN 0.478 nan 8.150 nan 0.000 0.489 92 I N -0.027 120.468 120.570 -0.124 0.000 4.009 92 I HA 0.309 4.481 4.170 0.003 0.000 0.331 92 I C 0.289 176.346 176.117 -0.099 0.000 1.462 92 I CA 0.187 61.447 61.300 -0.067 0.000 1.117 92 I CB -0.077 37.910 38.000 -0.022 0.000 1.091 92 I HN 0.435 nan 8.210 nan 0.000 0.410 93 S N 0.992 116.595 115.700 -0.162 0.000 2.541 93 S HA 0.484 4.956 4.470 0.003 0.000 0.271 93 S C -0.630 173.877 174.600 -0.156 0.000 1.133 93 S CA -0.948 57.169 58.200 -0.140 0.000 0.876 93 S CB 1.849 64.968 63.200 -0.134 0.000 1.105 93 S HN 0.327 nan 8.310 nan 0.000 0.470 94 K N 1.765 122.096 120.400 -0.115 0.000 2.355 94 K HA 0.351 4.673 4.320 0.003 0.000 0.270 94 K C -2.495 174.045 176.600 -0.100 0.000 1.003 94 K CA -1.366 54.858 56.287 -0.106 0.000 0.957 94 K CB -0.544 31.905 32.500 -0.086 0.000 0.939 94 K HN 0.459 nan 8.250 nan 0.000 0.482 95 P HA -0.037 nan 4.420 nan 0.000 0.267 95 P C -1.007 176.256 177.300 -0.061 0.000 1.205 95 P CA 0.231 63.294 63.100 -0.062 0.000 0.765 95 P CB 0.674 32.361 31.700 -0.022 0.000 0.828 96 E N 2.584 122.741 120.200 -0.071 0.000 2.113 96 E HA 0.308 4.660 4.350 0.003 0.000 0.273 96 E C -0.947 175.611 176.600 -0.071 0.000 0.924 96 E CA -0.894 55.470 56.400 -0.060 0.000 0.764 96 E CB 0.944 30.612 29.700 -0.054 0.000 1.104 96 E HN 0.141 nan 8.360 nan 0.000 0.406 97 V N 7.170 127.054 119.914 -0.049 0.000 2.385 97 V HA 0.078 4.200 4.120 0.003 0.000 0.269 97 V C 1.134 177.202 176.094 -0.044 0.000 1.043 97 V CA -0.074 62.196 62.300 -0.050 0.000 0.906 97 V CB 0.871 32.690 31.823 -0.007 0.000 0.995 97 V HN 0.849 nan 8.190 nan 0.000 0.467 98 L N 3.498 124.688 121.223 -0.055 0.000 2.127 98 L HA 0.048 4.390 4.340 0.003 0.000 0.203 98 L C 1.596 178.444 176.870 -0.036 0.000 1.080 98 L CA 0.862 55.679 54.840 -0.037 0.000 0.768 98 L CB -0.301 41.742 42.059 -0.028 0.000 0.924 98 L HN 0.832 nan 8.230 nan 0.000 0.444 99 T N -2.429 112.092 114.554 -0.055 0.000 2.899 99 T HA 0.388 4.740 4.350 0.003 0.000 0.284 99 T C -2.413 172.265 174.700 -0.037 0.000 1.004 99 T CA -1.870 60.191 62.100 -0.064 0.000 1.043 99 T CB 0.669 69.464 68.868 -0.121 0.000 1.013 99 T HN -0.187 nan 8.240 nan 0.000 0.518 100 P HA 0.094 nan 4.420 nan 0.000 0.264 100 P C -0.440 176.881 177.300 0.035 0.000 1.183 100 P CA 0.014 63.111 63.100 -0.005 0.000 0.763 100 P CB 0.119 31.809 31.700 -0.016 0.000 0.807 101 Q N 2.411 122.248 119.800 0.062 0.000 3.027 101 Q HA 0.254 4.596 4.340 0.003 0.000 0.260 101 Q C -0.459 175.604 176.000 0.104 0.000 1.379 101 Q CA 0.009 55.896 55.803 0.139 0.000 1.038 101 Q CB -0.325 28.466 28.738 0.090 0.000 1.578 101 Q HN 0.406 nan 8.270 nan 0.000 0.571 102 L N 0.203 121.514 121.223 0.147 0.000 2.362 102 L HA 0.842 5.184 4.340 0.003 0.000 0.271 102 L C -0.343 176.624 176.870 0.161 0.000 1.002 102 L CA -1.079 53.812 54.840 0.085 0.000 0.818 102 L CB 1.746 43.827 42.059 0.037 0.000 1.298 102 L HN 0.261 nan 8.230 nan 0.000 0.420 103 A N 1.792 124.662 122.820 0.084 0.000 2.299 103 A HA 0.850 5.172 4.320 0.003 0.000 0.332 103 A C -0.804 176.796 177.584 0.028 0.000 1.131 103 A CA -0.609 51.490 52.037 0.103 0.000 0.844 103 A CB 1.514 20.529 19.000 0.026 0.000 1.251 103 A HN 0.665 nan 8.150 nan 0.000 0.486 104 R N 0.261 120.758 120.500 -0.006 0.000 2.255 104 R HA 0.556 4.898 4.340 0.003 0.000 0.326 104 R C -1.648 174.630 176.300 -0.036 0.000 0.986 104 R CA -0.108 55.981 56.100 -0.018 0.000 0.847 104 R CB 0.899 31.178 30.300 -0.035 0.000 1.111 104 R HN 0.406 nan 8.270 nan 0.000 0.452 105 V N 5.994 125.928 119.914 0.034 0.000 2.378 105 V HA 0.380 4.502 4.120 0.003 0.000 0.288 105 V C -0.196 176.014 176.094 0.193 0.000 1.016 105 V CA -0.829 61.525 62.300 0.089 0.000 0.840 105 V CB 1.613 33.529 31.823 0.155 0.000 0.994 105 V HN 0.522 nan 8.190 nan 0.000 0.431 106 V N 3.815 123.752 119.914 0.038 0.000 2.863 106 V HA 0.235 4.357 4.120 0.003 0.000 0.307 106 V C 1.587 177.436 176.094 -0.409 0.000 1.061 106 V CA 0.328 62.562 62.300 -0.111 0.000 1.024 106 V CB 1.711 33.447 31.823 -0.146 0.000 1.049 106 V HN 1.003 nan 8.190 nan 0.000 0.471 107 S N 0.900 116.012 115.700 -0.980 0.000 2.500 107 S HA -0.159 4.313 4.470 0.003 0.000 0.239 107 S C 1.057 175.261 174.600 -0.661 0.000 0.989 107 S CA 1.115 58.355 58.200 -1.601 0.000 0.951 107 S CB -0.475 61.697 63.200 -1.712 0.000 0.759 107 S HN 0.957 nan 8.310 nan 0.000 0.523 108 D N 0.218 120.390 120.400 -0.381 0.000 2.336 108 D HA 0.228 4.870 4.640 0.003 0.000 0.228 108 D C 1.352 177.584 176.300 -0.114 0.000 1.120 108 D CA 0.477 54.353 54.000 -0.206 0.000 0.839 108 D CB -0.488 40.215 40.800 -0.162 0.000 0.932 108 D HN 0.535 nan 8.370 nan 0.000 0.509 109 G N 0.252 109.000 108.800 -0.086 0.000 2.205 109 G HA2 -0.286 3.676 3.960 0.003 0.000 0.261 109 G HA3 -0.286 3.676 3.960 0.003 0.000 0.261 109 G C 0.160 175.038 174.900 -0.037 0.000 0.980 109 G CA -0.042 45.055 45.100 -0.004 0.000 0.632 109 G HN 0.379 nan 8.290 nan 0.000 0.533 110 E N 0.527 120.675 120.200 -0.085 0.000 2.417 110 E HA 0.395 4.747 4.350 0.003 0.000 0.261 110 E C 0.237 176.711 176.600 -0.209 0.000 1.000 110 E CA 0.154 56.474 56.400 -0.132 0.000 0.919 110 E CB 1.391 31.023 29.700 -0.114 0.000 0.955 110 E HN 0.265 nan 8.360 nan 0.000 0.455 111 V N 5.059 124.716 119.914 -0.428 0.000 2.555 111 V HA 0.359 4.481 4.120 0.003 0.000 0.302 111 V C -0.348 175.303 176.094 -0.738 0.000 1.038 111 V CA -0.917 60.995 62.300 -0.647 0.000 0.887 111 V CB 1.746 32.922 31.823 -1.078 0.000 0.991 111 V HN 0.427 nan 8.190 nan 0.000 0.434 112 L N 5.279 126.240 121.223 -0.438 0.000 2.381 112 L HA 0.671 5.013 4.340 0.003 0.000 0.274 112 L C -1.670 175.157 176.870 -0.072 0.000 0.988 112 L CA -0.453 54.233 54.840 -0.255 0.000 0.824 112 L CB 1.686 43.666 42.059 -0.132 0.000 1.263 112 L HN 0.633 nan 8.230 nan 0.000 0.410 113 Y N 6.000 126.232 120.300 -0.114 0.000 2.329 113 Y HA 0.623 5.175 4.550 0.003 0.000 0.328 113 Y C -1.092 174.823 175.900 0.025 0.000 0.992 113 Y CA -1.197 56.908 58.100 0.009 0.000 1.151 113 Y CB 1.824 40.397 38.460 0.189 0.000 1.150 113 Y HN 0.735 nan 8.280 nan 0.000 0.450 114 M N 10.511 129.881 119.600 -0.382 0.000 2.389 114 M HA 0.402 4.884 4.480 0.003 0.000 0.206 114 M C -3.014 172.983 176.300 -0.505 0.000 0.976 114 M CA -1.630 53.440 55.300 -0.384 0.000 0.648 114 M CB 0.820 33.272 32.600 -0.247 0.000 1.474 114 M HN 0.356 nan 8.290 nan 0.000 0.398 115 P HA 0.192 nan 4.420 nan 0.000 0.282 115 P C -0.820 176.321 177.300 -0.265 0.000 1.249 115 P CA -0.205 62.611 63.100 -0.475 0.000 0.806 115 P CB 1.633 33.008 31.700 -0.542 0.000 0.984 116 S N 2.554 118.149 115.700 -0.176 0.000 2.465 116 S HA 0.418 4.890 4.470 0.003 0.000 0.279 116 S C -0.091 174.408 174.600 -0.169 0.000 1.201 116 S CA -0.618 57.579 58.200 -0.005 0.000 1.053 116 S CB -0.807 62.466 63.200 0.122 0.000 0.953 116 S HN 0.270 nan 8.310 nan 0.000 0.488 117 I N 3.901 124.235 120.570 -0.394 0.000 2.530 117 I HA 0.532 4.704 4.170 0.003 0.000 0.297 117 I C -0.118 175.713 176.117 -0.476 0.000 1.011 117 I CA -0.931 60.083 61.300 -0.477 0.000 1.107 117 I CB 2.003 39.636 38.000 -0.613 0.000 1.285 117 I HN 0.504 nan 8.210 nan 0.000 0.436 118 R N 5.120 125.490 120.500 -0.217 0.000 2.388 118 R HA 0.500 4.842 4.340 0.003 0.000 0.314 118 R C -1.240 175.035 176.300 -0.041 0.000 0.959 118 R CA -0.327 55.727 56.100 -0.076 0.000 0.851 118 R CB 1.030 31.303 30.300 -0.044 0.000 1.168 118 R HN 0.682 nan 8.270 nan 0.000 0.472 119 Q N 2.557 122.392 119.800 0.058 0.000 2.416 119 Q HA 0.459 4.801 4.340 0.003 0.000 0.281 119 Q C -1.363 174.511 176.000 -0.210 0.000 1.067 119 Q CA -1.078 54.666 55.803 -0.100 0.000 0.809 119 Q CB 1.969 30.628 28.738 -0.132 0.000 1.418 119 Q HN 0.593 nan 8.270 nan 0.000 0.411 120 R N 1.960 122.233 120.500 -0.379 0.000 2.460 120 R HA 0.567 4.909 4.340 0.003 0.000 0.303 120 R C -1.456 174.520 176.300 -0.540 0.000 0.968 120 R CA -0.120 55.811 56.100 -0.282 0.000 0.889 120 R CB 0.735 30.962 30.300 -0.122 0.000 1.123 120 R HN 0.450 nan 8.270 nan 0.000 0.455 121 F N 0.365 120.340 119.950 0.042 0.000 2.598 121 F HA 0.389 4.917 4.527 0.002 0.000 0.327 121 F C 0.232 176.050 175.800 0.030 0.000 1.057 121 F CA -0.779 57.242 58.000 0.035 0.000 0.957 121 F CB 2.303 41.316 39.000 0.022 0.000 1.278 121 F HN 0.327 nan 8.300 nan 0.000 0.484 122 S N 1.781 117.639 115.700 0.264 0.000 2.498 122 S HA 0.774 5.246 4.470 0.003 0.000 0.324 122 S C -0.756 173.932 174.600 0.147 0.000 1.071 122 S CA -0.350 57.946 58.200 0.159 0.000 1.113 122 S CB -0.288 62.984 63.200 0.120 0.000 0.976 122 S HN 0.851 nan 8.310 nan 0.000 0.462 123 c N 2.039 120.705 118.600 0.111 0.000 3.293 123 c HA 0.600 5.172 4.570 0.003 0.000 0.362 123 c C -0.677 173.448 174.090 0.059 0.000 1.539 123 c CA -0.967 55.406 56.329 0.072 0.000 1.201 123 c CB 0.613 43.148 42.510 0.041 0.000 1.770 123 c HN 0.642 nan 8.230 nan 0.000 0.440 124 D N 0.938 121.361 120.400 0.039 0.000 2.359 124 D HA 0.312 4.954 4.640 0.003 0.000 0.250 124 D C 0.832 177.149 176.300 0.028 0.000 1.264 124 D CA 0.367 54.382 54.000 0.026 0.000 0.911 124 D CB 1.192 41.996 40.800 0.008 0.000 1.056 124 D HN 0.456 nan 8.370 nan 0.000 0.499 125 V N 2.633 122.566 119.914 0.033 0.000 3.590 125 V HA -0.054 4.068 4.120 0.003 0.000 0.265 125 V C 1.202 177.275 176.094 -0.036 0.000 1.239 125 V CA 0.144 62.459 62.300 0.024 0.000 1.117 125 V CB -0.375 31.491 31.823 0.072 0.000 0.818 125 V HN 0.605 nan 8.190 nan 0.000 0.451 126 S N 1.525 117.210 115.700 -0.024 0.000 2.563 126 S HA 0.347 4.819 4.470 0.003 0.000 0.294 126 S C 1.322 175.879 174.600 -0.072 0.000 1.279 126 S CA 0.564 58.743 58.200 -0.035 0.000 1.069 126 S CB 0.506 63.693 63.200 -0.021 0.000 0.828 126 S HN 1.392 nan 8.310 nan 0.000 0.497 127 G N 1.453 110.209 108.800 -0.073 0.000 2.175 127 G HA2 -0.304 3.658 3.960 0.003 0.000 0.244 127 G HA3 -0.304 3.658 3.960 0.003 0.000 0.244 127 G C 0.624 175.435 174.900 -0.149 0.000 0.982 127 G CA 0.234 45.277 45.100 -0.094 0.000 0.641 127 G HN 1.508 nan 8.290 nan 0.000 0.527 128 V N 0.738 120.542 119.914 -0.183 0.000 2.380 128 V HA -0.049 4.073 4.120 0.003 0.000 0.251 128 V C 1.574 177.584 176.094 -0.141 0.000 1.063 128 V CA 2.959 65.087 62.300 -0.287 0.000 1.055 128 V CB -0.015 31.683 31.823 -0.208 0.000 0.657 128 V HN 0.431 nan 8.190 nan 0.000 0.455 129 D N 0.555 120.916 120.400 -0.065 0.000 3.179 129 D HA 0.222 4.864 4.640 0.003 0.000 0.267 129 D C 0.164 176.437 176.300 -0.045 0.000 1.348 129 D CA 0.557 54.536 54.000 -0.035 0.000 0.897 129 D CB -0.356 40.438 40.800 -0.010 0.000 1.062 129 D HN 0.739 nan 8.370 nan 0.000 0.494 130 T N -3.877 110.638 114.554 -0.065 0.000 2.865 130 T HA 0.297 4.649 4.350 0.003 0.000 0.294 130 T C 1.080 175.746 174.700 -0.058 0.000 1.119 130 T CA -0.740 61.327 62.100 -0.055 0.000 1.007 130 T CB 1.747 70.582 68.868 -0.056 0.000 1.225 130 T HN -0.018 nan 8.240 nan 0.000 0.515 131 E N 0.729 120.902 120.200 -0.045 0.000 2.058 131 E HA -0.187 4.165 4.350 0.003 0.000 0.194 131 E C 2.002 178.571 176.600 -0.052 0.000 0.997 131 E CA 2.066 58.441 56.400 -0.042 0.000 0.801 131 E CB -0.297 29.384 29.700 -0.032 0.000 0.746 131 E HN 0.731 nan 8.360 nan 0.000 0.450 132 S N -0.346 115.320 115.700 -0.057 0.000 2.402 132 S HA 0.102 4.574 4.470 0.003 0.000 0.229 132 S C 1.220 175.764 174.600 -0.093 0.000 1.021 132 S CA 0.589 58.751 58.200 -0.064 0.000 0.974 132 S CB -0.527 62.639 63.200 -0.057 0.000 0.800 132 S HN 0.671 nan 8.310 nan 0.000 0.484 133 G N 0.984 109.714 108.800 -0.117 0.000 2.782 133 G HA2 0.261 4.223 3.960 0.003 0.000 0.228 133 G HA3 0.261 4.223 3.960 0.003 0.000 0.228 133 G C -0.147 174.612 174.900 -0.234 0.000 1.372 133 G CA -0.461 44.522 45.100 -0.195 0.000 0.862 133 G HN 1.369 nan 8.290 nan 0.000 0.547 134 A N -1.101 121.476 122.820 -0.406 0.000 2.269 134 A HA 0.900 5.222 4.320 0.003 0.000 0.319 134 A C 0.401 177.860 177.584 -0.208 0.000 1.110 134 A CA 0.626 52.465 52.037 -0.329 0.000 0.847 134 A CB 1.308 20.043 19.000 -0.440 0.000 1.161 134 A HN 1.622 nan 8.150 nan 0.000 0.497 135 T N 0.926 115.428 114.554 -0.086 0.000 2.892 135 T HA 0.333 4.685 4.350 0.003 0.000 0.311 135 T C -0.887 173.814 174.700 0.001 0.000 1.033 135 T CA -0.177 61.905 62.100 -0.030 0.000 0.991 135 T CB 0.419 69.260 68.868 -0.045 0.000 0.981 135 T HN 0.769 nan 8.240 nan 0.000 0.457 136 c N 5.767 124.385 118.600 0.031 0.000 2.285 136 c HA 0.554 5.126 4.570 0.003 0.000 0.335 136 c C 0.268 174.293 174.090 -0.107 0.000 1.267 136 c CA -0.760 55.557 56.329 -0.021 0.000 1.762 136 c CB -0.837 41.651 42.510 -0.037 0.000 2.365 136 c HN 0.812 nan 8.230 nan 0.000 0.527 137 R N 5.807 126.254 120.500 -0.087 0.000 2.255 137 R HA 0.614 4.956 4.340 0.003 0.000 0.326 137 R C -1.034 175.176 176.300 -0.149 0.000 0.986 137 R CA -0.289 55.750 56.100 -0.102 0.000 0.847 137 R CB 1.235 31.506 30.300 -0.048 0.000 1.111 137 R HN 0.690 nan 8.270 nan 0.000 0.452 138 I N 3.091 123.528 120.570 -0.222 0.000 2.389 138 I HA 0.258 4.430 4.170 0.003 0.000 0.288 138 I C -0.016 175.985 176.117 -0.192 0.000 0.999 138 I CA -0.582 60.529 61.300 -0.314 0.000 1.129 138 I CB 1.647 39.256 38.000 -0.653 0.000 1.288 138 I HN 0.272 nan 8.210 nan 0.000 0.444 139 K N 7.518 127.842 120.400 -0.126 0.000 2.253 139 K HA 0.602 4.924 4.320 0.003 0.000 0.277 139 K C -0.830 175.541 176.600 -0.381 0.000 1.053 139 K CA -0.403 55.767 56.287 -0.195 0.000 0.892 139 K CB 1.606 34.053 32.500 -0.089 0.000 1.102 139 K HN 0.521 nan 8.250 nan 0.000 0.469 140 I N 2.152 122.519 120.570 -0.339 0.000 2.418 140 I HA 0.436 4.608 4.170 0.003 0.000 0.287 140 I C 0.302 176.263 176.117 -0.260 0.000 1.008 140 I CA -0.538 60.595 61.300 -0.279 0.000 1.104 140 I CB 1.990 39.935 38.000 -0.091 0.000 1.264 140 I HN 0.719 nan 8.210 nan 0.000 0.438 141 G N 3.059 111.720 108.800 -0.233 0.000 2.663 141 G HA2 0.362 4.324 3.960 0.003 0.000 0.299 141 G HA3 0.362 4.324 3.960 0.003 0.000 0.299 141 G C -1.376 173.708 174.900 0.307 0.000 1.372 141 G CA -0.476 44.662 45.100 0.064 0.000 0.781 141 G HN 0.445 nan 8.290 nan 0.000 0.491 142 S N -0.878 115.049 115.700 0.378 0.000 2.572 142 S HA 0.172 4.644 4.470 0.003 0.000 0.279 142 S C 0.700 175.638 174.600 0.565 0.000 1.341 142 S CA -0.172 58.289 58.200 0.436 0.000 1.043 142 S CB 0.459 63.917 63.200 0.430 0.000 0.887 142 S HN 0.589 nan 8.310 nan 0.000 0.516 143 W N 3.031 124.485 121.300 0.256 0.000 2.683 143 W HA 0.018 4.679 4.660 0.002 0.000 0.267 143 W C 1.419 177.951 176.519 0.020 0.000 1.243 143 W CA 1.029 58.446 57.345 0.120 0.000 1.380 143 W CB -0.043 29.468 29.460 0.086 0.000 1.063 143 W HN 0.907 nan 8.180 nan 0.000 0.599 144 T N -3.600 111.066 114.554 0.186 0.000 3.016 144 T HA 0.171 4.523 4.350 0.003 0.000 0.271 144 T C -0.642 174.056 174.700 -0.003 0.000 0.968 144 T CA -0.059 62.037 62.100 -0.006 0.000 0.891 144 T CB -0.279 68.535 68.868 -0.091 0.000 1.149 144 T HN -0.071 nan 8.240 nan 0.000 0.524 145 H N 2.882 122.132 119.070 0.299 0.000 2.597 145 H HA 0.508 5.066 4.556 0.003 0.000 0.303 145 H C 0.245 175.581 175.328 0.013 0.000 1.057 145 H CA -0.786 55.315 56.048 0.088 0.000 1.261 145 H CB 0.440 30.248 29.762 0.078 0.000 1.397 145 H HN 0.547 nan 8.280 nan 0.000 0.461 146 H N -0.394 118.575 119.070 -0.169 0.000 2.581 146 H HA 0.113 4.670 4.556 0.003 0.000 0.369 146 H C 1.261 176.477 175.328 -0.187 0.000 1.351 146 H CA -0.350 55.333 56.048 -0.609 0.000 1.434 146 H CB 0.557 29.821 29.762 -0.830 0.000 1.558 146 H HN 0.530 nan 8.280 nan 0.000 0.608 147 S N 0.098 115.833 115.700 0.058 0.000 2.423 147 S HA -0.278 4.194 4.470 0.003 0.000 0.238 147 S C 1.653 176.329 174.600 0.126 0.000 1.028 147 S CA 1.494 59.748 58.200 0.090 0.000 1.000 147 S CB -0.444 62.785 63.200 0.047 0.000 0.797 147 S HN 0.714 nan 8.310 nan 0.000 0.487 148 R N 0.838 121.508 120.500 0.283 0.000 2.240 148 R HA 0.168 4.510 4.340 0.003 0.000 0.203 148 R C 2.077 178.413 176.300 0.059 0.000 1.011 148 R CA 1.042 57.248 56.100 0.176 0.000 1.007 148 R CB -0.049 30.399 30.300 0.247 0.000 0.911 148 R HN 0.636 nan 8.270 nan 0.000 0.468 149 E N -0.074 120.091 120.200 -0.058 0.000 2.132 149 E HA 0.180 4.532 4.350 0.003 0.000 0.193 149 E C 0.327 176.896 176.600 -0.052 0.000 0.951 149 E CA 0.488 56.825 56.400 -0.104 0.000 0.843 149 E CB 0.711 30.306 29.700 -0.175 0.000 0.807 149 E HN 0.079 nan 8.360 nan 0.000 0.467 150 I N 1.226 121.802 120.570 0.010 0.000 2.533 150 I HA 0.158 4.330 4.170 0.003 0.000 0.290 150 I C -0.843 175.327 176.117 0.087 0.000 1.056 150 I CA -0.755 60.578 61.300 0.055 0.000 1.057 150 I CB 2.213 40.280 38.000 0.111 0.000 1.240 150 I HN -0.047 nan 8.210 nan 0.000 0.423 151 S N 5.906 121.657 115.700 0.085 0.000 2.502 151 S HA 0.758 5.230 4.470 0.003 0.000 0.304 151 S C -0.697 173.964 174.600 0.103 0.000 1.097 151 S CA -0.643 57.611 58.200 0.090 0.000 1.045 151 S CB 1.706 64.949 63.200 0.071 0.000 1.019 151 S HN 0.439 nan 8.310 nan 0.000 0.481 152 V N -0.113 119.865 119.914 0.106 0.000 2.417 152 V HA 0.774 4.896 4.120 0.003 0.000 0.291 152 V C -1.345 174.799 176.094 0.083 0.000 1.024 152 V CA -0.604 61.758 62.300 0.103 0.000 0.861 152 V CB 1.023 32.910 31.823 0.106 0.000 0.985 152 V HN 0.819 nan 8.190 nan 0.000 0.436 153 D N 6.035 126.483 120.400 0.081 0.000 2.757 153 D HA 0.572 5.214 4.640 0.003 0.000 0.249 153 D C -2.775 173.562 176.300 0.062 0.000 1.168 153 D CA -0.934 53.105 54.000 0.064 0.000 0.870 153 D CB 2.908 43.744 40.800 0.061 0.000 1.411 153 D HN 0.532 nan 8.370 nan 0.000 0.525 154 P HA 0.112 nan 4.420 nan 0.000 0.272 154 P C -0.409 176.919 177.300 0.046 0.000 1.223 154 P CA -0.413 62.713 63.100 0.044 0.000 0.784 154 P CB 0.648 32.365 31.700 0.029 0.000 0.923 155 T N 0.232 114.815 114.554 0.049 0.000 3.855 155 T HA 0.137 4.489 4.350 0.003 0.000 0.306 155 T C 0.538 175.262 174.700 0.041 0.000 1.575 155 T CA -0.287 61.841 62.100 0.048 0.000 1.214 155 T CB -1.443 67.459 68.868 0.055 0.000 1.262 155 T HN 0.435 nan 8.240 nan 0.000 0.883 156 T N 0.829 115.403 114.554 0.033 0.000 2.891 156 T HA 0.132 4.484 4.350 0.003 0.000 0.258 156 T C -0.057 174.659 174.700 0.026 0.000 0.942 156 T CA -0.503 61.613 62.100 0.028 0.000 1.200 156 T CB 0.187 69.068 68.868 0.021 0.000 0.922 156 T HN 0.536 nan 8.240 nan 0.000 0.585 157 E N 3.227 123.444 120.200 0.029 0.000 2.212 157 E HA 0.151 4.503 4.350 0.003 0.000 0.268 157 E C -0.589 176.024 176.600 0.022 0.000 0.902 157 E CA -0.978 55.438 56.400 0.027 0.000 0.779 157 E CB 1.019 30.740 29.700 0.034 0.000 1.172 157 E HN 0.403 nan 8.360 nan 0.000 0.409 158 N N 2.704 121.413 118.700 0.016 0.000 2.394 158 N HA -0.004 4.738 4.740 0.003 0.000 0.288 158 N C -0.513 175.002 175.510 0.009 0.000 1.272 158 N CA 0.437 53.493 53.050 0.009 0.000 1.004 158 N CB 0.132 38.622 38.487 0.006 0.000 1.393 158 N HN 0.442 nan 8.380 nan 0.000 0.488 159 S N 0.337 116.041 115.700 0.007 0.000 2.851 159 S HA 0.413 4.885 4.470 0.003 0.000 0.317 159 S C -0.795 173.794 174.600 -0.018 0.000 1.144 159 S CA -0.980 57.220 58.200 -0.000 0.000 0.862 159 S CB 2.314 65.525 63.200 0.019 0.000 1.259 159 S HN 0.211 nan 8.310 nan 0.000 0.564 160 D N -0.043 120.331 120.400 -0.043 0.000 2.193 160 D HA 0.378 5.020 4.640 0.003 0.000 0.244 160 D C -0.101 176.167 176.300 -0.053 0.000 1.064 160 D CA -0.260 53.704 54.000 -0.061 0.000 0.845 160 D CB 1.671 42.410 40.800 -0.101 0.000 1.148 160 D HN 0.419 nan 8.370 nan 0.000 0.464 161 D N 0.941 121.320 120.400 -0.036 0.000 2.120 161 D HA -0.131 4.511 4.640 0.003 0.000 0.202 161 D C 1.488 177.778 176.300 -0.017 0.000 0.972 161 D CA 1.044 55.035 54.000 -0.014 0.000 0.837 161 D CB 0.078 40.859 40.800 -0.033 0.000 0.989 161 D HN 0.423 nan 8.370 nan 0.000 0.469 162 S N 0.049 115.723 115.700 -0.043 0.000 2.660 162 S HA 0.056 4.528 4.470 0.003 0.000 0.227 162 S C 1.403 176.011 174.600 0.014 0.000 0.948 162 S CA -0.183 58.020 58.200 0.005 0.000 0.948 162 S CB 0.402 63.595 63.200 -0.013 0.000 0.779 162 S HN 0.178 nan 8.310 nan 0.000 0.487 163 E N 0.766 120.906 120.200 -0.101 0.000 2.097 163 E HA -0.226 4.126 4.350 0.003 0.000 0.196 163 E C 0.507 176.923 176.600 -0.307 0.000 1.000 163 E CA 1.477 57.711 56.400 -0.275 0.000 0.804 163 E CB -0.118 29.289 29.700 -0.489 0.000 0.740 163 E HN 0.781 nan 8.360 nan 0.000 0.454 164 Y N -1.437 118.866 120.300 0.006 0.000 2.467 164 Y HA 0.195 4.746 4.550 0.003 0.000 0.250 164 Y C 0.052 175.912 175.900 -0.067 0.000 1.155 164 Y CA -0.674 57.372 58.100 -0.090 0.000 1.249 164 Y CB 0.096 38.346 38.460 -0.350 0.000 1.146 164 Y HN -0.012 nan 8.280 nan 0.000 0.524 165 F N 1.211 121.155 119.950 -0.009 0.000 2.529 165 F HA 0.176 4.705 4.527 0.003 0.000 0.365 165 F C 1.054 176.846 175.800 -0.012 0.000 1.102 165 F CA -0.424 57.569 58.000 -0.011 0.000 1.271 165 F CB 0.590 39.592 39.000 0.003 0.000 1.120 165 F HN -0.194 nan 8.300 nan 0.000 0.579 166 S N 4.257 119.629 115.700 -0.546 0.000 2.549 166 S HA 0.008 4.480 4.470 0.003 0.000 0.286 166 S C 0.970 175.346 174.600 -0.373 0.000 1.314 166 S CA -0.107 57.863 58.200 -0.384 0.000 1.062 166 S CB 0.516 63.523 63.200 -0.321 0.000 0.865 166 S HN 0.808 nan 8.310 nan 0.000 0.498 167 Q N 3.383 122.971 119.800 -0.355 0.000 2.432 167 Q HA 0.002 4.344 4.340 0.003 0.000 0.205 167 Q C 0.039 175.804 176.000 -0.391 0.000 0.945 167 Q CA 1.028 56.606 55.803 -0.375 0.000 0.924 167 Q CB -0.209 28.217 28.738 -0.521 0.000 1.016 167 Q HN 0.877 nan 8.270 nan 0.000 0.503 168 Y N 0.935 121.197 120.300 -0.063 0.000 2.532 168 Y HA 0.322 4.874 4.550 0.003 0.000 0.283 168 Y C 0.570 176.440 175.900 -0.050 0.000 1.181 168 Y CA -0.608 57.465 58.100 -0.044 0.000 1.256 168 Y CB 0.505 38.941 38.460 -0.039 0.000 1.112 168 Y HN 0.029 nan 8.280 nan 0.000 0.521 169 S N 0.276 115.986 115.700 0.017 0.000 2.586 169 S HA 0.237 4.709 4.470 0.003 0.000 0.274 169 S C 1.310 175.966 174.600 0.093 0.000 1.281 169 S CA -0.587 57.644 58.200 0.051 0.000 1.035 169 S CB 0.914 64.066 63.200 -0.079 0.000 0.962 169 S HN 0.470 nan 8.310 nan 0.000 0.512 170 R N 1.481 121.989 120.500 0.014 0.000 2.280 170 R HA 0.084 4.426 4.340 0.003 0.000 0.207 170 R C -0.487 175.620 176.300 -0.323 0.000 1.043 170 R CA 0.762 56.720 56.100 -0.237 0.000 1.006 170 R CB -0.061 29.941 30.300 -0.496 0.000 0.885 170 R HN 0.525 nan 8.270 nan 0.000 0.467 171 F N 0.289 120.382 119.950 0.237 0.000 2.541 171 F HA 0.292 4.821 4.527 0.002 0.000 0.331 171 F C 0.244 176.263 175.800 0.364 0.000 1.057 171 F CA -1.242 56.941 58.000 0.306 0.000 0.975 171 F CB 1.131 40.391 39.000 0.433 0.000 1.246 171 F HN -0.102 nan 8.300 nan 0.000 0.484 172 E N 0.728 121.171 120.200 0.405 0.000 2.293 172 E HA 0.550 4.901 4.350 0.003 0.000 0.270 172 E C -1.525 175.065 176.600 -0.017 0.000 0.879 172 E CA -0.751 55.762 56.400 0.189 0.000 0.756 172 E CB 2.404 32.179 29.700 0.126 0.000 1.208 172 E HN 0.542 nan 8.360 nan 0.000 0.428 173 I N 3.666 124.073 120.570 -0.271 0.000 2.352 173 I HA 0.049 4.221 4.170 0.003 0.000 0.290 173 I C 1.049 177.081 176.117 -0.142 0.000 1.036 173 I CA -0.318 60.801 61.300 -0.301 0.000 1.336 173 I CB 0.745 38.437 38.000 -0.513 0.000 1.407 173 I HN 0.587 nan 8.210 nan 0.000 0.497 174 L N 4.306 125.472 121.223 -0.096 0.000 2.249 174 L HA 0.210 4.552 4.340 0.003 0.000 0.207 174 L C 0.105 176.930 176.870 -0.075 0.000 1.090 174 L CA 0.641 55.439 54.840 -0.070 0.000 0.802 174 L CB -0.037 41.987 42.059 -0.059 0.000 0.947 174 L HN 0.674 nan 8.230 nan 0.000 0.453 175 D N -2.021 118.322 120.400 -0.095 0.000 2.884 175 D HA 0.305 4.947 4.640 0.003 0.000 0.255 175 D C -1.594 174.649 176.300 -0.096 0.000 1.142 175 D CA -0.250 53.701 54.000 -0.081 0.000 0.726 175 D CB 1.718 42.483 40.800 -0.058 0.000 1.436 175 D HN -0.291 nan 8.370 nan 0.000 0.441 176 V N 1.812 121.687 119.914 -0.066 0.000 2.623 176 V HA 0.758 4.880 4.120 0.003 0.000 0.304 176 V C -0.335 175.752 176.094 -0.011 0.000 1.054 176 V CA -0.495 61.778 62.300 -0.044 0.000 0.882 176 V CB 1.720 33.550 31.823 0.012 0.000 1.002 176 V HN 0.754 nan 8.190 nan 0.000 0.424 177 T N 1.612 116.158 114.554 -0.013 0.000 2.848 177 T HA 0.663 5.015 4.350 0.003 0.000 0.285 177 T C -0.866 173.834 174.700 -0.000 0.000 0.995 177 T CA -0.796 61.300 62.100 -0.006 0.000 0.970 177 T CB 1.949 70.808 68.868 -0.015 0.000 0.976 177 T HN 0.576 nan 8.240 nan 0.000 0.441 178 Q N 2.175 121.978 119.800 0.006 0.000 2.456 178 Q HA 0.342 4.684 4.340 0.003 0.000 0.252 178 Q C -0.737 175.265 176.000 0.004 0.000 1.042 178 Q CA -0.632 55.173 55.803 0.003 0.000 0.766 178 Q CB 1.989 30.732 28.738 0.009 0.000 1.196 178 Q HN 0.621 nan 8.270 nan 0.000 0.504 179 K N 3.091 123.490 120.400 -0.001 0.000 2.213 179 K HA 0.242 4.564 4.320 0.003 0.000 0.270 179 K C -0.506 176.100 176.600 0.009 0.000 1.002 179 K CA -0.524 55.766 56.287 0.005 0.000 0.868 179 K CB 1.130 33.631 32.500 0.002 0.000 1.093 179 K HN 0.331 nan 8.250 nan 0.000 0.454 180 K N 3.631 124.041 120.400 0.017 0.000 2.414 180 K HA 0.008 4.330 4.320 0.003 0.000 0.272 180 K C -0.624 175.993 176.600 0.028 0.000 0.993 180 K CA 0.125 56.428 56.287 0.026 0.000 0.964 180 K CB 0.526 33.045 32.500 0.032 0.000 0.925 180 K HN 0.672 nan 8.250 nan 0.000 0.487 181 N N 0.191 118.914 118.700 0.039 0.000 3.020 181 N HA 0.194 4.936 4.740 0.003 0.000 0.248 181 N C -1.979 173.571 175.510 0.068 0.000 1.480 181 N CA -0.472 52.605 53.050 0.044 0.000 0.874 181 N CB 2.059 40.570 38.487 0.040 0.000 1.433 181 N HN 0.694 nan 8.380 nan 0.000 0.530 182 S N -0.373 115.365 115.700 0.064 0.000 2.570 182 S HA 0.754 5.226 4.470 0.003 0.000 0.286 182 S C -1.388 173.247 174.600 0.058 0.000 1.099 182 S CA -0.445 57.803 58.200 0.081 0.000 0.913 182 S CB 1.534 64.765 63.200 0.053 0.000 1.085 182 S HN 0.188 nan 8.310 nan 0.000 0.480 183 V N 2.579 122.532 119.914 0.066 0.000 2.483 183 V HA 0.643 4.765 4.120 0.003 0.000 0.297 183 V C -0.219 175.717 176.094 -0.262 0.000 1.027 183 V CA -0.347 61.894 62.300 -0.099 0.000 0.855 183 V CB 1.637 33.416 31.823 -0.072 0.000 0.995 183 V HN 1.105 nan 8.190 nan 0.000 0.424 184 T N 3.618 117.937 114.554 -0.393 0.000 2.926 184 T HA 0.778 5.130 4.350 0.003 0.000 0.289 184 T C -1.400 172.918 174.700 -0.637 0.000 1.054 184 T CA -0.492 61.396 62.100 -0.353 0.000 1.015 184 T CB 1.639 70.444 68.868 -0.104 0.000 1.167 184 T HN 0.416 nan 8.240 nan 0.000 0.526 185 Y N -0.019 120.292 120.300 0.018 0.000 2.462 185 Y HA 0.380 4.931 4.550 0.003 0.000 0.346 185 Y C 1.099 176.992 175.900 -0.012 0.000 0.976 185 Y CA -1.327 56.763 58.100 -0.017 0.000 1.044 185 Y CB 1.446 39.874 38.460 -0.053 0.000 1.230 185 Y HN 0.671 nan 8.280 nan 0.000 0.455 186 S N -0.976 114.794 115.700 0.117 0.000 3.110 186 S HA -0.007 4.465 4.470 0.003 0.000 0.253 186 S C 0.824 175.460 174.600 0.060 0.000 1.074 186 S CA 0.406 58.644 58.200 0.064 0.000 1.201 186 S CB -1.349 61.874 63.200 0.039 0.000 0.889 186 S HN 0.860 nan 8.310 nan 0.000 0.490 187 C N -1.712 117.636 119.300 0.080 0.000 3.060 187 C HA 0.557 5.019 4.460 0.003 0.000 0.548 187 C C 0.576 175.589 174.990 0.039 0.000 1.317 187 C CA -0.233 58.810 59.018 0.042 0.000 2.592 187 C CB -0.196 27.554 27.740 0.015 0.000 3.519 187 C HN 0.609 nan 8.230 nan 0.000 0.524 188 C N 2.346 121.692 119.300 0.076 0.000 2.634 188 C HA 0.613 5.075 4.460 0.003 0.000 0.313 188 C C -0.991 174.042 174.990 0.072 0.000 1.198 188 C CA -0.715 58.342 59.018 0.065 0.000 1.605 188 C CB 1.643 29.423 27.740 0.067 0.000 2.196 188 C HN 0.475 nan 8.230 nan 0.000 0.486 189 P HA -0.064 nan 4.420 nan 0.000 0.222 189 P C 0.186 177.456 177.300 -0.050 0.000 1.153 189 P CA 1.289 64.378 63.100 -0.018 0.000 0.798 189 P CB 0.085 31.758 31.700 -0.045 0.000 0.796 190 E N 1.345 121.498 120.200 -0.079 0.000 2.392 190 E HA 0.348 4.700 4.350 0.003 0.000 0.264 190 E C -0.175 176.384 176.600 -0.068 0.000 1.024 190 E CA -0.384 55.891 56.400 -0.209 0.000 0.903 190 E CB 0.613 30.076 29.700 -0.395 0.000 0.963 190 E HN 0.063 nan 8.360 nan 0.000 0.432 191 A N 3.339 126.075 122.820 -0.140 0.000 2.317 191 A HA 0.518 4.840 4.320 0.003 0.000 0.327 191 A C -1.383 176.161 177.584 -0.067 0.000 1.178 191 A CA -0.753 51.273 52.037 -0.018 0.000 0.817 191 A CB 0.490 19.480 19.000 -0.017 0.000 1.189 191 A HN 0.538 nan 8.150 nan 0.000 0.489 192 Y N 1.249 121.617 120.300 0.114 0.000 2.331 192 Y HA 0.327 4.879 4.550 0.004 0.000 0.338 192 Y C 0.675 176.675 175.900 0.166 0.000 0.976 192 Y CA -0.300 57.907 58.100 0.178 0.000 1.137 192 Y CB 1.246 39.840 38.460 0.223 0.000 1.172 192 Y HN 0.709 nan 8.280 nan 0.000 0.478 193 E N 2.643 122.998 120.200 0.259 0.000 2.383 193 E HA 0.246 4.598 4.350 0.003 0.000 0.264 193 E C -0.894 175.838 176.600 0.221 0.000 1.050 193 E CA -0.004 56.514 56.400 0.196 0.000 0.896 193 E CB 0.769 30.552 29.700 0.137 0.000 0.982 193 E HN 0.741 nan 8.360 nan 0.000 0.424 194 D N -1.336 119.151 120.400 0.146 0.000 2.759 194 D HA 0.432 5.074 4.640 0.003 0.000 0.321 194 D C -1.500 174.814 176.300 0.024 0.000 1.267 194 D CA -0.727 53.315 54.000 0.070 0.000 0.933 194 D CB 0.916 41.736 40.800 0.034 0.000 1.431 194 D HN 0.148 nan 8.370 nan 0.000 0.504 195 V N 0.012 119.906 119.914 -0.033 0.000 2.482 195 V HA 0.364 4.486 4.120 0.003 0.000 0.295 195 V C -0.802 175.259 176.094 -0.054 0.000 1.026 195 V CA -0.730 61.556 62.300 -0.024 0.000 0.856 195 V CB 1.373 33.187 31.823 -0.015 0.000 1.001 195 V HN 0.524 nan 8.190 nan 0.000 0.424 196 E N 3.280 123.461 120.200 -0.032 0.000 2.052 196 E HA 0.381 4.732 4.350 0.003 0.000 0.283 196 E C -0.829 175.745 176.600 -0.044 0.000 1.071 196 E CA -0.237 56.138 56.400 -0.042 0.000 0.851 196 E CB 1.694 31.383 29.700 -0.018 0.000 1.066 196 E HN 0.465 nan 8.360 nan 0.000 0.396 197 V N 3.608 123.482 119.914 -0.068 0.000 2.348 197 V HA 0.130 4.252 4.120 0.003 0.000 0.270 197 V C -0.143 175.916 176.094 -0.059 0.000 1.037 197 V CA -0.365 61.908 62.300 -0.045 0.000 0.872 197 V CB 1.413 33.208 31.823 -0.046 0.000 1.002 197 V HN 0.566 nan 8.190 nan 0.000 0.464 198 S N 6.005 121.677 115.700 -0.048 0.000 2.422 198 S HA 0.547 5.019 4.470 0.003 0.000 0.308 198 S C -0.484 174.050 174.600 -0.110 0.000 1.097 198 S CA -0.355 57.800 58.200 -0.074 0.000 1.099 198 S CB 1.021 64.190 63.200 -0.052 0.000 0.976 198 S HN 0.555 nan 8.310 nan 0.000 0.471 199 L N 4.970 126.078 121.223 -0.191 0.000 2.280 199 L HA 0.457 4.799 4.340 0.003 0.000 0.287 199 L C -0.223 176.572 176.870 -0.125 0.000 1.023 199 L CA -0.132 54.516 54.840 -0.319 0.000 0.819 199 L CB 0.704 42.316 42.059 -0.746 0.000 1.212 199 L HN 0.636 nan 8.230 nan 0.000 0.420 200 N N 5.274 123.916 118.700 -0.096 0.000 2.457 200 N HA 0.500 5.242 4.740 0.003 0.000 0.250 200 N C -1.400 174.121 175.510 0.020 0.000 0.982 200 N CA -0.471 52.560 53.050 -0.031 0.000 0.941 200 N CB 0.710 39.157 38.487 -0.067 0.000 1.120 200 N HN 0.503 nan 8.380 nan 0.000 0.505 201 F N 1.777 121.608 119.950 -0.198 0.000 2.664 201 F HA 0.683 5.213 4.527 0.004 0.000 0.317 201 F C -1.118 174.656 175.800 -0.045 0.000 1.108 201 F CA -1.231 56.671 58.000 -0.163 0.000 0.957 201 F CB 1.054 39.904 39.000 -0.251 0.000 1.365 201 F HN 0.436 nan 8.300 nan 0.000 0.475 202 R N 0.644 121.101 120.500 -0.072 0.000 2.692 202 R HA 0.495 4.837 4.340 0.003 0.000 0.269 202 R C -1.812 174.609 176.300 0.202 0.000 1.030 202 R CA -1.220 54.833 56.100 -0.079 0.000 0.882 202 R CB 1.584 31.830 30.300 -0.089 0.000 1.250 202 R HN 0.711 nan 8.270 nan 0.000 0.465 203 K N 1.692 122.172 120.400 0.132 0.000 2.382 203 K HA 0.132 4.454 4.320 0.003 0.000 0.275 203 K C -0.354 176.235 176.600 -0.019 0.000 1.009 203 K CA 0.024 56.304 56.287 -0.013 0.000 0.970 203 K CB 0.700 33.147 32.500 -0.089 0.000 0.934 203 K HN 0.368 nan 8.250 nan 0.000 0.479 204 K N 0.091 120.460 120.400 -0.051 0.000 2.090 204 K HA 0.216 4.538 4.320 0.003 0.000 0.250 204 K C 0.635 177.214 176.600 -0.035 0.000 1.004 204 K CA -0.066 56.212 56.287 -0.017 0.000 0.919 204 K CB 1.090 33.593 32.500 0.005 0.000 1.045 204 K HN 0.825 nan 8.250 nan 0.000 0.471 205 G N 1.718 110.508 108.800 -0.018 0.000 2.198 205 G HA2 -0.293 3.669 3.960 0.003 0.000 0.257 205 G HA3 -0.293 3.669 3.960 0.003 0.000 0.257 205 G C -0.044 174.843 174.900 -0.022 0.000 1.042 205 G CA 0.196 45.285 45.100 -0.019 0.000 0.791 205 G HN 0.539 nan 8.290 nan 0.000 0.502 206 R N -0.026 120.461 120.500 -0.021 0.000 2.652 206 R HA 0.632 4.974 4.340 0.003 0.000 0.271 206 R C 1.254 177.545 176.300 -0.016 0.000 1.129 206 R CA 0.265 56.353 56.100 -0.020 0.000 1.200 206 R CB 0.513 30.800 30.300 -0.022 0.000 1.146 206 R HN 0.500 nan 8.270 nan 0.000 0.581 207 S N -0.701 114.991 115.700 -0.015 0.000 2.748 207 S HA 0.343 4.815 4.470 0.003 0.000 0.299 207 S C -0.121 174.472 174.600 -0.011 0.000 1.119 207 S CA -0.751 57.442 58.200 -0.012 0.000 0.997 207 S CB 1.598 64.791 63.200 -0.011 0.000 1.223 207 S HN 0.769 nan 8.310 nan 0.000 0.541 208 E N 0.000 120.194 120.200 -0.010 0.000 2.725 208 E HA 0.000 4.352 4.350 0.003 0.000 0.291 208 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 208 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 208 E HN 0.000 nan 8.360 nan 0.000 0.440