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 2x22_1_A DATA FIRST_RESID 2 DATA SEQUENCE TGLLDGKRIL VSGIITDSSI AFHIARVAQE QGAQLVLTGF DRLRLIQRIT DATA SEQUENCE DRLPAKAPLL ELDVQNEEHL ASLAGRVTEA IGAGNKLDGV VHSIGFMPQT DATA SEQUENCE GMGINPFFDA PYADVSKGIH ISAYSYASMA KALLPIMNPG GSIVGMDFDP DATA SEQUENCE SRAMPAYNWM TVAKSALESV NRFVAREAGK YGVRSNLVAA GPIRTLAMSA DATA SEQUENCE IVGGALGEEA GAQIQLLEEG WDQRAPIGWN MKDATPVAKT VCALLSDWLP DATA SEQUENCE ATTGDIIYAD GGAHTQLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.719 174.700 0.031 0.000 1.109 2 T CA 0.000 62.117 62.100 0.029 0.000 1.349 2 T CB 0.000 68.879 68.868 0.019 0.000 0.612 3 G N 2.440 111.260 108.800 0.034 0.000 2.415 3 G HA2 0.512 4.476 3.960 0.006 0.000 0.269 3 G HA3 0.512 4.476 3.960 0.006 0.000 0.269 3 G C 1.027 175.962 174.900 0.059 0.000 1.209 3 G CA -0.407 44.714 45.100 0.036 0.000 0.835 3 G HN 0.421 nan 8.290 nan 0.000 0.534 4 L N 1.078 122.337 121.223 0.061 0.000 2.129 4 L HA -0.050 4.293 4.340 0.006 0.000 0.212 4 L C 1.179 178.119 176.870 0.117 0.000 1.087 4 L CA 1.268 56.169 54.840 0.101 0.000 0.757 4 L CB 0.031 42.136 42.059 0.077 0.000 0.896 4 L HN 0.317 nan 8.230 nan 0.000 0.434 5 L N -0.493 120.774 121.223 0.075 0.000 3.202 5 L HA 0.281 4.624 4.340 0.006 0.000 0.278 5 L C -0.011 176.884 176.870 0.042 0.000 1.268 5 L CA -0.301 54.575 54.840 0.060 0.000 1.034 5 L CB -0.267 41.820 42.059 0.046 0.000 1.407 5 L HN -0.016 nan 8.230 nan 0.000 0.581 6 D N 0.932 121.360 120.400 0.045 0.000 2.472 6 D HA 0.223 4.867 4.640 0.006 0.000 0.248 6 D C 1.359 177.674 176.300 0.025 0.000 1.174 6 D CA 1.546 55.566 54.000 0.032 0.000 0.883 6 D CB 1.053 41.874 40.800 0.035 0.000 1.149 6 D HN 0.528 nan 8.370 nan 0.000 0.488 7 G N 3.406 112.216 108.800 0.016 0.000 2.184 7 G HA2 -0.309 3.654 3.960 0.006 0.000 0.264 7 G HA3 -0.309 3.654 3.960 0.006 0.000 0.264 7 G C 0.452 175.357 174.900 0.009 0.000 0.975 7 G CA 0.261 45.368 45.100 0.011 0.000 0.642 7 G HN 0.529 nan 8.290 nan 0.000 0.536 8 K N 0.509 120.916 120.400 0.012 0.000 2.270 8 K HA 0.434 4.757 4.320 0.006 0.000 0.276 8 K C 0.500 177.103 176.600 0.004 0.000 1.023 8 K CA -0.301 55.992 56.287 0.010 0.000 0.955 8 K CB 0.700 33.210 32.500 0.017 0.000 0.975 8 K HN 0.213 nan 8.250 nan 0.000 0.471 9 R N 2.911 123.412 120.500 0.001 0.000 2.229 9 R HA 0.395 4.738 4.340 0.006 0.000 0.332 9 R C -0.450 175.848 176.300 -0.004 0.000 0.989 9 R CA -0.314 55.784 56.100 -0.003 0.000 0.842 9 R CB 0.567 30.864 30.300 -0.005 0.000 1.119 9 R HN 0.465 nan 8.270 nan 0.000 0.456 10 I N 4.114 124.681 120.570 -0.005 0.000 2.478 10 I HA 0.246 4.420 4.170 0.006 0.000 0.287 10 I C -0.648 175.465 176.117 -0.007 0.000 1.042 10 I CA -0.810 60.489 61.300 -0.003 0.000 1.067 10 I CB 2.098 40.100 38.000 0.004 0.000 1.233 10 I HN 0.392 nan 8.210 nan 0.000 0.431 11 L N 7.673 128.892 121.223 -0.006 0.000 2.290 11 L HA 0.547 4.890 4.340 0.006 0.000 0.284 11 L C -0.923 175.948 176.870 0.002 0.000 1.078 11 L CA -0.330 54.506 54.840 -0.007 0.000 0.815 11 L CB 0.970 43.022 42.059 -0.011 0.000 1.162 11 L HN 0.356 nan 8.230 nan 0.000 0.435 12 V N 4.521 124.434 119.914 -0.002 0.000 2.407 12 V HA 0.416 4.539 4.120 0.006 0.000 0.291 12 V C 0.045 176.141 176.094 0.003 0.000 1.018 12 V CA -0.467 61.835 62.300 0.005 0.000 0.842 12 V CB 1.534 33.351 31.823 -0.009 0.000 0.996 12 V HN 0.896 nan 8.190 nan 0.000 0.426 13 S N 2.837 118.541 115.700 0.005 0.000 2.654 13 S HA 0.813 5.286 4.470 0.006 0.000 0.283 13 S C 0.885 175.483 174.600 -0.003 0.000 1.180 13 S CA 0.219 58.413 58.200 -0.010 0.000 1.021 13 S CB 1.674 64.844 63.200 -0.051 0.000 1.018 13 S HN 2.142 nan 8.310 nan 0.000 0.532 14 G N 0.552 109.358 108.800 0.010 0.000 2.163 14 G HA2 -0.186 3.777 3.960 0.006 0.000 0.213 14 G HA3 -0.186 3.777 3.960 0.006 0.000 0.213 14 G C -0.088 174.854 174.900 0.070 0.000 0.991 14 G CA -0.210 44.906 45.100 0.027 0.000 0.653 14 G HN 0.805 nan 8.290 nan 0.000 0.518 15 I N 0.715 121.332 120.570 0.077 0.000 2.533 15 I HA 0.300 4.473 4.170 0.006 0.000 0.284 15 I C 1.469 177.644 176.117 0.096 0.000 1.109 15 I CA -0.095 61.273 61.300 0.112 0.000 1.412 15 I CB 0.967 39.044 38.000 0.128 0.000 1.396 15 I HN 0.156 nan 8.210 nan 0.000 0.543 16 I N 4.584 125.208 120.570 0.090 0.000 4.033 16 I HA 0.099 4.272 4.170 0.006 0.000 0.296 16 I C 0.832 176.968 176.117 0.031 0.000 1.210 16 I CA 0.881 62.217 61.300 0.060 0.000 1.341 16 I CB 0.603 38.641 38.000 0.063 0.000 1.369 16 I HN 0.697 nan 8.210 nan 0.000 0.453 17 T N -2.127 112.437 114.554 0.016 0.000 2.831 17 T HA 0.319 4.672 4.350 0.006 0.000 0.287 17 T C 0.105 174.683 174.700 -0.203 0.000 1.070 17 T CA 0.062 62.122 62.100 -0.067 0.000 1.010 17 T CB 1.104 69.932 68.868 -0.067 0.000 1.264 17 T HN 0.196 nan 8.240 nan 0.000 0.532 18 D N -0.232 119.887 120.400 -0.468 0.000 2.338 18 D HA 0.111 4.754 4.640 0.006 0.000 0.239 18 D C 1.169 177.150 176.300 -0.532 0.000 1.095 18 D CA -0.039 53.265 54.000 -1.160 0.000 0.888 18 D CB -0.220 39.799 40.800 -1.303 0.000 0.899 18 D HN 0.331 nan 8.370 nan 0.000 0.525 19 S N -0.720 114.881 115.700 -0.165 0.000 2.524 19 S HA 0.092 4.566 4.470 0.006 0.000 0.215 19 S C 0.584 175.268 174.600 0.141 0.000 0.986 19 S CA -0.456 57.771 58.200 0.046 0.000 0.911 19 S CB 0.242 63.441 63.200 -0.001 0.000 0.805 19 S HN 0.147 nan 8.310 nan 0.000 0.501 20 S N 1.848 117.622 115.700 0.124 0.000 2.552 20 S HA 0.165 4.639 4.470 0.006 0.000 0.289 20 S C 1.431 176.186 174.600 0.258 0.000 1.304 20 S CA -0.155 58.145 58.200 0.165 0.000 1.063 20 S CB 0.261 63.555 63.200 0.156 0.000 0.848 20 S HN 0.296 nan 8.310 nan 0.000 0.499 21 I N 2.605 123.291 120.570 0.193 0.000 2.194 21 I HA -0.309 3.864 4.170 0.006 0.000 0.246 21 I C 2.517 178.755 176.117 0.201 0.000 1.093 21 I CA 1.657 63.077 61.300 0.199 0.000 1.355 21 I CB -0.501 37.583 38.000 0.140 0.000 1.046 21 I HN 0.801 nan 8.210 nan 0.000 0.413 22 A N 0.321 123.236 122.820 0.157 0.000 1.940 22 A HA -0.273 4.051 4.320 0.006 0.000 0.219 22 A C 2.244 179.890 177.584 0.102 0.000 1.176 22 A CA 1.549 53.655 52.037 0.114 0.000 0.631 22 A CB -1.027 18.026 19.000 0.088 0.000 0.814 22 A HN 0.476 nan 8.150 nan 0.000 0.446 23 F N 0.240 120.186 119.950 -0.006 0.000 2.095 23 F HA -0.238 4.292 4.527 0.005 0.000 0.298 23 F C 2.278 177.957 175.800 -0.201 0.000 1.104 23 F CA 2.493 60.420 58.000 -0.121 0.000 1.232 23 F CB -0.321 38.558 39.000 -0.201 0.000 0.987 23 F HN 0.408 nan 8.300 nan 0.000 0.475 24 H N -0.406 118.801 119.070 0.229 0.000 2.428 24 H HA -0.018 4.542 4.556 0.005 0.000 0.296 24 H C 2.286 177.626 175.328 0.019 0.000 1.062 24 H CA 1.727 57.849 56.048 0.123 0.000 1.350 24 H CB -0.231 29.622 29.762 0.153 0.000 1.403 24 H HN 0.276 nan 8.280 nan 0.000 0.533 25 I N 0.393 121.030 120.570 0.111 0.000 2.127 25 I HA -0.338 3.835 4.170 0.006 0.000 0.241 25 I C 2.659 178.762 176.117 -0.023 0.000 1.075 25 I CA 1.155 62.487 61.300 0.053 0.000 1.334 25 I CB -0.416 37.621 38.000 0.061 0.000 1.040 25 I HN 0.344 nan 8.210 nan 0.000 0.405 26 A N 0.773 123.537 122.820 -0.093 0.000 1.873 26 A HA -0.304 4.019 4.320 0.006 0.000 0.218 26 A C 2.439 179.899 177.584 -0.206 0.000 1.193 26 A CA 2.273 54.212 52.037 -0.164 0.000 0.629 26 A CB -0.841 18.012 19.000 -0.246 0.000 0.826 26 A HN 0.410 nan 8.150 nan 0.000 0.447 27 R N -0.444 119.864 120.500 -0.319 0.000 2.094 27 R HA -0.139 4.204 4.340 0.006 0.000 0.239 27 R C 1.966 178.207 176.300 -0.098 0.000 1.137 27 R CA 2.205 58.148 56.100 -0.261 0.000 0.943 27 R CB -0.591 29.535 30.300 -0.290 0.000 0.850 27 R HN 0.298 nan 8.270 nan 0.000 0.433 28 V N 1.193 121.086 119.914 -0.036 0.000 2.343 28 V HA -0.219 3.905 4.120 0.006 0.000 0.247 28 V C 2.560 178.651 176.094 -0.006 0.000 1.051 28 V CA 1.882 64.185 62.300 0.004 0.000 1.036 28 V CB -0.819 31.028 31.823 0.040 0.000 0.654 28 V HN 0.590 nan 8.190 nan 0.000 0.451 29 A N -0.764 122.047 122.820 -0.016 0.000 1.902 29 A HA -0.277 4.046 4.320 0.006 0.000 0.217 29 A C 2.201 179.773 177.584 -0.019 0.000 1.181 29 A CA 1.902 53.933 52.037 -0.009 0.000 0.623 29 A CB -0.437 18.556 19.000 -0.011 0.000 0.818 29 A HN 0.629 nan 8.150 nan 0.000 0.443 30 Q N -0.591 119.182 119.800 -0.044 0.000 2.079 30 Q HA -0.191 4.152 4.340 0.006 0.000 0.200 30 Q C 1.927 177.912 176.000 -0.026 0.000 0.974 30 Q CA 1.518 57.296 55.803 -0.042 0.000 0.840 30 Q CB -0.231 28.466 28.738 -0.069 0.000 0.898 30 Q HN 0.765 nan 8.270 nan 0.000 0.430 31 E N 0.459 120.644 120.200 -0.024 0.000 2.171 31 E HA -0.196 4.157 4.350 0.006 0.000 0.197 31 E C 1.463 178.064 176.600 0.000 0.000 0.997 31 E CA 0.804 57.198 56.400 -0.009 0.000 0.810 31 E CB 0.107 29.806 29.700 -0.003 0.000 0.738 31 E HN 0.257 nan 8.360 nan 0.000 0.467 32 Q N -0.894 118.909 119.800 0.004 0.000 2.246 32 Q HA 0.120 4.463 4.340 0.006 0.000 0.202 32 Q C 0.966 176.976 176.000 0.017 0.000 0.883 32 Q CA 0.625 56.437 55.803 0.015 0.000 0.952 32 Q CB 1.315 30.067 28.738 0.025 0.000 1.078 32 Q HN 0.420 nan 8.270 nan 0.000 0.493 33 G N 0.400 109.205 108.800 0.007 0.000 2.175 33 G HA2 -0.280 3.684 3.960 0.006 0.000 0.244 33 G HA3 -0.280 3.684 3.960 0.006 0.000 0.244 33 G C 0.422 175.325 174.900 0.005 0.000 0.982 33 G CA 0.065 45.169 45.100 0.007 0.000 0.641 33 G HN 0.587 nan 8.290 nan 0.000 0.527 34 A N 0.067 122.889 122.820 0.003 0.000 2.445 34 A HA 0.594 4.918 4.320 0.006 0.000 0.242 34 A C 0.492 178.070 177.584 -0.010 0.000 1.075 34 A CA 0.361 52.398 52.037 -0.000 0.000 0.777 34 A CB 0.317 19.317 19.000 0.000 0.000 1.013 34 A HN 0.374 nan 8.150 nan 0.000 0.493 35 Q N 1.417 121.212 119.800 -0.009 0.000 2.325 35 Q HA 0.504 4.847 4.340 0.006 0.000 0.262 35 Q C -0.896 175.094 176.000 -0.017 0.000 0.968 35 Q CA -0.031 55.764 55.803 -0.014 0.000 0.877 35 Q CB 1.479 30.211 28.738 -0.009 0.000 1.253 35 Q HN 0.642 nan 8.270 nan 0.000 0.448 36 L N 1.423 122.631 121.223 -0.025 0.000 2.344 36 L HA 0.676 5.020 4.340 0.006 0.000 0.272 36 L C -0.162 176.693 176.870 -0.025 0.000 1.035 36 L CA -1.248 53.575 54.840 -0.027 0.000 0.807 36 L CB 1.668 43.702 42.059 -0.042 0.000 1.237 36 L HN 0.192 nan 8.230 nan 0.000 0.442 37 V N 3.124 123.025 119.914 -0.022 0.000 2.487 37 V HA 0.436 4.559 4.120 0.006 0.000 0.298 37 V C -0.091 175.991 176.094 -0.021 0.000 1.028 37 V CA -0.479 61.808 62.300 -0.021 0.000 0.860 37 V CB 1.904 33.716 31.823 -0.019 0.000 0.991 37 V HN 0.487 nan 8.190 nan 0.000 0.427 38 L N 4.419 125.630 121.223 -0.021 0.000 2.322 38 L HA 0.749 5.092 4.340 0.006 0.000 0.279 38 L C 0.450 177.314 176.870 -0.009 0.000 1.036 38 L CA -0.287 54.543 54.840 -0.016 0.000 0.807 38 L CB 2.063 44.111 42.059 -0.018 0.000 1.226 38 L HN 0.812 nan 8.230 nan 0.000 0.433 39 T N -0.765 113.789 114.554 -0.001 0.000 2.885 39 T HA 0.826 5.180 4.350 0.006 0.000 0.285 39 T C -0.204 174.513 174.700 0.029 0.000 1.019 39 T CA -0.689 61.415 62.100 0.007 0.000 1.010 39 T CB 2.083 70.954 68.868 0.005 0.000 1.022 39 T HN 0.743 nan 8.240 nan 0.000 0.466 40 G N 0.982 109.809 108.800 0.045 0.000 2.619 40 G HA2 0.631 4.594 3.960 0.006 0.000 0.296 40 G HA3 0.631 4.594 3.960 0.006 0.000 0.296 40 G C -2.056 172.935 174.900 0.151 0.000 1.334 40 G CA -0.862 44.285 45.100 0.079 0.000 0.934 40 G HN 0.758 nan 8.290 nan 0.000 0.476 41 F N 1.605 121.547 119.950 -0.012 0.000 2.493 41 F HA 0.543 5.074 4.527 0.006 0.000 0.329 41 F C 0.665 176.454 175.800 -0.019 0.000 1.126 41 F CA -0.528 57.465 58.000 -0.011 0.000 0.937 41 F CB 1.973 40.957 39.000 -0.028 0.000 1.146 41 F HN 0.746 nan 8.300 nan 0.000 0.442 42 D N 2.402 122.419 120.400 -0.639 0.000 4.018 42 D HA -0.256 4.388 4.640 0.006 0.000 0.207 42 D C 0.287 176.357 176.300 -0.383 0.000 1.219 42 D CA 1.489 55.001 54.000 -0.814 0.000 2.366 42 D CB -0.624 39.238 40.800 -1.564 0.000 1.202 42 D HN 0.582 nan 8.370 nan 0.000 0.414 43 R N 1.164 121.481 120.500 -0.304 0.000 3.956 43 R HA 0.315 4.659 4.340 0.006 0.000 0.237 43 R C 1.192 177.433 176.300 -0.098 0.000 1.552 43 R CA -0.173 55.827 56.100 -0.167 0.000 1.529 43 R CB -0.536 29.682 30.300 -0.136 0.000 1.376 43 R HN 0.467 nan 8.270 nan 0.000 0.733 44 L N 0.122 121.292 121.223 -0.089 0.000 2.141 44 L HA -0.136 4.207 4.340 0.006 0.000 0.209 44 L C 2.238 179.087 176.870 -0.036 0.000 1.094 44 L CA 1.442 56.251 54.840 -0.052 0.000 0.763 44 L CB -0.135 41.895 42.059 -0.048 0.000 0.908 44 L HN 0.311 nan 8.230 nan 0.000 0.437 45 R N -0.362 120.113 120.500 -0.041 0.000 2.066 45 R HA -0.171 4.172 4.340 0.006 0.000 0.232 45 R C 2.196 178.482 176.300 -0.024 0.000 1.131 45 R CA 1.132 57.213 56.100 -0.031 0.000 0.955 45 R CB -0.503 29.777 30.300 -0.033 0.000 0.851 45 R HN 0.151 nan 8.270 nan 0.000 0.432 46 L N 1.405 122.610 121.223 -0.030 0.000 1.989 46 L HA -0.156 4.187 4.340 0.006 0.000 0.211 46 L C 1.993 178.858 176.870 -0.009 0.000 1.071 46 L CA 1.706 56.532 54.840 -0.023 0.000 0.749 46 L CB -0.418 41.623 42.059 -0.031 0.000 0.890 46 L HN 0.128 nan 8.230 nan 0.000 0.431 47 I N -0.840 119.726 120.570 -0.006 0.000 2.208 47 I HA -0.324 3.849 4.170 0.006 0.000 0.245 47 I C 2.570 178.701 176.117 0.023 0.000 1.097 47 I CA 1.440 62.750 61.300 0.017 0.000 1.363 47 I CB -0.357 37.653 38.000 0.016 0.000 1.051 47 I HN 0.399 nan 8.210 nan 0.000 0.413 48 Q N 1.149 120.954 119.800 0.007 0.000 2.096 48 Q HA -0.232 4.111 4.340 0.006 0.000 0.204 48 Q C 2.217 178.227 176.000 0.016 0.000 0.982 48 Q CA 1.853 57.660 55.803 0.008 0.000 0.850 48 Q CB -0.119 28.617 28.738 -0.004 0.000 0.901 48 Q HN 0.279 nan 8.270 nan 0.000 0.422 49 R N -0.637 119.869 120.500 0.011 0.000 2.073 49 R HA -0.089 4.254 4.340 0.006 0.000 0.234 49 R C 2.143 178.462 176.300 0.031 0.000 1.134 49 R CA 1.521 57.628 56.100 0.012 0.000 0.952 49 R CB -0.352 29.948 30.300 -0.001 0.000 0.850 49 R HN 0.294 nan 8.270 nan 0.000 0.433 50 I N 0.647 121.240 120.570 0.039 0.000 2.179 50 I HA -0.223 3.950 4.170 0.006 0.000 0.242 50 I C 2.315 178.551 176.117 0.198 0.000 1.088 50 I CA 1.975 63.317 61.300 0.071 0.000 1.357 50 I CB -1.483 36.544 38.000 0.046 0.000 1.051 50 I HN 0.349 nan 8.210 nan 0.000 0.409 51 T N -2.447 112.196 114.554 0.148 0.000 3.113 51 T HA -0.087 4.266 4.350 0.006 0.000 0.263 51 T C 1.247 175.992 174.700 0.074 0.000 1.143 51 T CA 0.726 62.898 62.100 0.121 0.000 1.090 51 T CB -0.305 68.589 68.868 0.044 0.000 0.922 51 T HN 0.151 nan 8.240 nan 0.000 0.521 52 D N 1.423 121.867 120.400 0.074 0.000 2.363 52 D HA 0.054 4.698 4.640 0.006 0.000 0.220 52 D C 1.999 178.341 176.300 0.069 0.000 0.994 52 D CA 0.302 54.331 54.000 0.048 0.000 0.890 52 D CB 0.005 40.823 40.800 0.030 0.000 0.906 52 D HN 0.525 nan 8.370 nan 0.000 0.530 53 R N -0.182 120.403 120.500 0.142 0.000 2.300 53 R HA 0.180 4.523 4.340 0.006 0.000 0.199 53 R C 0.832 177.251 176.300 0.198 0.000 0.920 53 R CA -0.135 56.077 56.100 0.186 0.000 1.046 53 R CB 0.536 30.964 30.300 0.215 0.000 0.984 53 R HN 0.144 nan 8.270 nan 0.000 0.493 54 L N 2.152 123.407 121.223 0.053 0.000 2.467 54 L HA 0.063 4.406 4.340 0.006 0.000 0.270 54 L C -1.055 175.769 176.870 -0.076 0.000 1.205 54 L CA -1.430 53.311 54.840 -0.164 0.000 0.828 54 L CB 0.297 42.189 42.059 -0.278 0.000 1.101 54 L HN -0.191 nan 8.230 nan 0.000 0.479 55 P HA -0.118 nan 4.420 nan 0.000 0.217 55 P C -0.359 176.919 177.300 -0.037 0.000 1.148 55 P CA 1.067 64.139 63.100 -0.046 0.000 0.828 55 P CB 0.239 31.909 31.700 -0.050 0.000 0.783 56 A N -1.966 120.822 122.820 -0.053 0.000 2.572 56 A HA 0.498 4.821 4.320 0.006 0.000 0.295 56 A C -0.720 176.839 177.584 -0.042 0.000 1.072 56 A CA -0.821 51.193 52.037 -0.038 0.000 0.691 56 A CB 1.036 20.015 19.000 -0.035 0.000 1.291 56 A HN -0.147 nan 8.150 nan 0.000 0.404 57 K N 0.447 120.830 120.400 -0.028 0.000 2.436 57 K HA 0.504 4.828 4.320 0.006 0.000 0.275 57 K C -0.171 176.412 176.600 -0.029 0.000 0.999 57 K CA 0.662 56.934 56.287 -0.025 0.000 0.980 57 K CB 0.480 32.971 32.500 -0.016 0.000 0.919 57 K HN 1.149 nan 8.250 nan 0.000 0.484 58 A N 4.762 127.565 122.820 -0.029 0.000 2.549 58 A HA 0.491 4.814 4.320 0.006 0.000 0.297 58 A C -2.695 174.875 177.584 -0.023 0.000 1.061 58 A CA -1.462 50.557 52.037 -0.029 0.000 0.690 58 A CB 1.142 20.118 19.000 -0.039 0.000 1.287 58 A HN 0.642 nan 8.150 nan 0.000 0.402 59 P HA 0.339 nan 4.420 nan 0.000 0.268 59 P C -0.966 176.321 177.300 -0.020 0.000 1.205 59 P CA -0.037 63.051 63.100 -0.020 0.000 0.771 59 P CB 0.681 32.369 31.700 -0.019 0.000 0.858 60 L N 3.968 125.180 121.223 -0.019 0.000 2.333 60 L HA 0.474 4.817 4.340 0.006 0.000 0.280 60 L C -1.243 175.612 176.870 -0.025 0.000 1.004 60 L CA -0.692 54.137 54.840 -0.018 0.000 0.820 60 L CB 1.010 43.061 42.059 -0.013 0.000 1.247 60 L HN 0.127 nan 8.230 nan 0.000 0.416 61 L N 3.841 125.047 121.223 -0.027 0.000 2.346 61 L HA 0.517 4.860 4.340 0.006 0.000 0.274 61 L C -0.025 176.814 176.870 -0.051 0.000 1.007 61 L CA -0.315 54.498 54.840 -0.045 0.000 0.818 61 L CB 1.762 43.794 42.059 -0.044 0.000 1.284 61 L HN 0.624 nan 8.230 nan 0.000 0.424 62 E N 2.393 122.536 120.200 -0.094 0.000 2.316 62 E HA 0.417 4.771 4.350 0.006 0.000 0.275 62 E C -1.397 175.117 176.600 -0.144 0.000 1.029 62 E CA -0.374 55.960 56.400 -0.111 0.000 0.871 62 E CB 0.800 30.391 29.700 -0.183 0.000 1.022 62 E HN 0.446 nan 8.360 nan 0.000 0.418 63 L N 5.361 126.605 121.223 0.035 0.000 2.555 63 L HA 0.286 4.630 4.340 0.006 0.000 0.264 63 L C -1.689 175.352 176.870 0.286 0.000 0.972 63 L CA -0.548 54.375 54.840 0.140 0.000 0.876 63 L CB 1.722 43.818 42.059 0.060 0.000 1.216 63 L HN 0.449 nan 8.230 nan 0.000 0.415 64 D N 3.214 123.931 120.400 0.529 0.000 2.347 64 D HA 0.184 4.827 4.640 0.006 0.000 0.235 64 D C 1.315 177.589 176.300 -0.043 0.000 1.149 64 D CA 0.012 54.110 54.000 0.164 0.000 0.850 64 D CB 1.598 42.515 40.800 0.194 0.000 1.061 64 D HN 0.433 nan 8.370 nan 0.000 0.487 65 V N 2.101 121.911 119.914 -0.175 0.000 2.867 65 V HA -0.179 3.944 4.120 0.006 0.000 0.260 65 V C 1.443 177.428 176.094 -0.181 0.000 1.099 65 V CA 1.293 63.524 62.300 -0.114 0.000 1.122 65 V CB -0.734 31.041 31.823 -0.079 0.000 0.708 65 V HN 0.532 nan 8.190 nan 0.000 0.490 66 Q N 0.950 120.545 119.800 -0.341 0.000 2.444 66 Q HA 0.135 4.479 4.340 0.006 0.000 0.206 66 Q C 0.559 176.463 176.000 -0.159 0.000 0.948 66 Q CA 0.241 55.808 55.803 -0.393 0.000 0.946 66 Q CB -0.071 28.398 28.738 -0.448 0.000 1.027 66 Q HN 0.842 nan 8.270 nan 0.000 0.513 67 N N 1.021 119.622 118.700 -0.164 0.000 2.527 67 N HA 0.011 4.754 4.740 0.006 0.000 0.236 67 N C 0.648 176.113 175.510 -0.075 0.000 0.999 67 N CA -0.085 52.838 53.050 -0.212 0.000 0.935 67 N CB 0.705 38.817 38.487 -0.624 0.000 1.132 67 N HN -0.065 nan 8.380 nan 0.000 0.511 68 E N 2.126 122.318 120.200 -0.014 0.000 2.153 68 E HA -0.198 4.155 4.350 0.006 0.000 0.194 68 E C 0.743 177.373 176.600 0.049 0.000 0.988 68 E CA 1.178 57.602 56.400 0.040 0.000 0.811 68 E CB 0.237 29.965 29.700 0.046 0.000 0.746 68 E HN 0.737 nan 8.360 nan 0.000 0.466 69 E N -0.217 120.005 120.200 0.037 0.000 2.047 69 E HA -0.181 4.173 4.350 0.006 0.000 0.191 69 E C 2.035 178.739 176.600 0.173 0.000 0.987 69 E CA 0.851 57.302 56.400 0.086 0.000 0.799 69 E CB -0.156 29.594 29.700 0.083 0.000 0.752 69 E HN 0.312 nan 8.360 nan 0.000 0.449 70 H N 0.332 119.416 119.070 0.023 0.000 2.289 70 H HA -0.147 4.413 4.556 0.006 0.000 0.296 70 H C 1.992 177.330 175.328 0.018 0.000 1.091 70 H CA 0.981 57.041 56.048 0.021 0.000 1.274 70 H CB -0.406 29.371 29.762 0.025 0.000 1.364 70 H HN 0.062 nan 8.280 nan 0.000 0.490 71 L N 0.315 121.635 121.223 0.161 0.000 2.046 71 L HA -0.060 4.283 4.340 0.006 0.000 0.208 71 L C 2.520 179.427 176.870 0.062 0.000 1.077 71 L CA 1.758 56.653 54.840 0.091 0.000 0.747 71 L CB -1.383 40.727 42.059 0.085 0.000 0.896 71 L HN 0.294 nan 8.230 nan 0.000 0.432 72 A N -1.242 121.618 122.820 0.066 0.000 2.015 72 A HA -0.144 4.179 4.320 0.006 0.000 0.219 72 A C 2.332 179.939 177.584 0.038 0.000 1.163 72 A CA 1.713 53.778 52.037 0.047 0.000 0.646 72 A CB -0.540 18.489 19.000 0.048 0.000 0.806 72 A HN 0.549 nan 8.150 nan 0.000 0.448 73 S N -1.351 114.375 115.700 0.044 0.000 2.535 73 S HA 0.124 4.597 4.470 0.006 0.000 0.214 73 S C 1.553 176.159 174.600 0.010 0.000 0.980 73 S CA 0.518 58.734 58.200 0.025 0.000 0.907 73 S CB -0.218 62.998 63.200 0.026 0.000 0.790 73 S HN 0.299 nan 8.310 nan 0.000 0.510 74 L N 2.509 123.740 121.223 0.013 0.000 2.017 74 L HA 0.163 4.506 4.340 0.006 0.000 0.208 74 L C 2.664 179.528 176.870 -0.010 0.000 1.073 74 L CA 1.984 56.823 54.840 -0.001 0.000 0.745 74 L CB -1.249 40.813 42.059 0.006 0.000 0.894 74 L HN 0.355 nan 8.230 nan 0.000 0.432 75 A N -0.623 122.192 122.820 -0.009 0.000 1.908 75 A HA -0.102 4.221 4.320 0.006 0.000 0.218 75 A C 2.331 179.909 177.584 -0.010 0.000 1.181 75 A CA 1.671 53.699 52.037 -0.014 0.000 0.627 75 A CB -1.605 17.386 19.000 -0.015 0.000 0.818 75 A HN 0.549 nan 8.150 nan 0.000 0.445 76 G N -0.655 108.142 108.800 -0.005 0.000 2.421 76 G HA2 -0.219 3.745 3.960 0.006 0.000 0.216 76 G HA3 -0.219 3.745 3.960 0.006 0.000 0.216 76 G C 1.764 176.659 174.900 -0.009 0.000 1.171 76 G CA 0.848 45.946 45.100 -0.004 0.000 0.775 76 G HN 0.561 nan 8.290 nan 0.000 0.543 77 R N -0.274 120.219 120.500 -0.013 0.000 2.096 77 R HA -0.010 4.333 4.340 0.006 0.000 0.235 77 R C 2.636 178.924 176.300 -0.019 0.000 1.127 77 R CA 1.034 57.122 56.100 -0.019 0.000 0.968 77 R CB -0.453 29.829 30.300 -0.030 0.000 0.861 77 R HN 0.308 nan 8.270 nan 0.000 0.440 78 V N 0.414 120.317 119.914 -0.018 0.000 2.358 78 V HA -0.219 3.905 4.120 0.006 0.000 0.246 78 V C 2.115 178.201 176.094 -0.014 0.000 1.047 78 V CA 2.100 64.389 62.300 -0.018 0.000 1.035 78 V CB -0.491 31.320 31.823 -0.020 0.000 0.658 78 V HN 0.384 nan 8.190 nan 0.000 0.452 79 T N -0.334 114.213 114.554 -0.012 0.000 2.720 79 T HA -0.221 4.132 4.350 0.006 0.000 0.268 79 T C 1.784 176.479 174.700 -0.008 0.000 1.037 79 T CA 1.694 63.789 62.100 -0.008 0.000 1.144 79 T CB -0.257 68.608 68.868 -0.005 0.000 0.864 79 T HN 0.592 nan 8.240 nan 0.000 0.444 80 E N 0.860 121.055 120.200 -0.009 0.000 2.153 80 E HA -0.059 4.294 4.350 0.006 0.000 0.194 80 E C 2.461 179.055 176.600 -0.011 0.000 0.988 80 E CA 0.961 57.355 56.400 -0.009 0.000 0.811 80 E CB -0.158 29.535 29.700 -0.011 0.000 0.746 80 E HN 0.497 nan 8.360 nan 0.000 0.466 81 A N 1.283 124.096 122.820 -0.013 0.000 1.970 81 A HA -0.067 4.256 4.320 0.006 0.000 0.216 81 A C 2.163 179.740 177.584 -0.012 0.000 1.170 81 A CA 0.889 52.917 52.037 -0.014 0.000 0.645 81 A CB -0.427 18.563 19.000 -0.017 0.000 0.816 81 A HN 0.388 nan 8.150 nan 0.000 0.447 82 I N -4.981 115.582 120.570 -0.011 0.000 3.854 82 I HA 0.513 4.686 4.170 0.006 0.000 0.312 82 I C 0.806 176.919 176.117 -0.007 0.000 1.273 82 I CA 0.406 61.700 61.300 -0.009 0.000 1.298 82 I CB 0.101 38.096 38.000 -0.009 0.000 1.071 82 I HN 0.380 nan 8.210 nan 0.000 0.428 83 G N 2.167 110.963 108.800 -0.006 0.000 3.055 83 G HA2 0.145 4.108 3.960 0.006 0.000 0.686 83 G HA3 0.145 4.108 3.960 0.006 0.000 0.686 83 G C -0.105 174.793 174.900 -0.003 0.000 1.087 83 G CA -0.539 44.559 45.100 -0.004 0.000 0.779 83 G HN 0.817 nan 8.290 nan 0.000 0.599 84 A N 0.964 123.783 122.820 -0.002 0.000 2.587 84 A HA 0.637 4.960 4.320 0.006 0.000 0.233 84 A C 2.171 179.755 177.584 0.001 0.000 1.049 84 A CA 2.551 54.588 52.037 0.000 0.000 0.754 84 A CB 0.040 19.041 19.000 0.001 0.000 0.977 84 A HN 3.019 nan 8.150 nan 0.000 0.509 85 G N 1.809 110.611 108.800 0.003 0.000 2.284 85 G HA2 -0.238 3.725 3.960 0.006 0.000 0.247 85 G HA3 -0.238 3.725 3.960 0.006 0.000 0.247 85 G C 0.262 175.164 174.900 0.004 0.000 1.012 85 G CA 0.313 45.415 45.100 0.004 0.000 0.618 85 G HN 0.877 nan 8.290 nan 0.000 0.521 86 N N 0.952 119.653 118.700 0.002 0.000 2.509 86 N HA 0.617 5.360 4.740 0.006 0.000 0.287 86 N C -0.022 175.489 175.510 0.001 0.000 1.121 86 N CA 0.099 53.149 53.050 0.001 0.000 0.977 86 N CB 1.329 39.815 38.487 -0.001 0.000 1.167 86 N HN 0.450 nan 8.380 nan 0.000 0.476 87 K N 0.681 121.082 120.400 0.001 0.000 2.400 87 K HA 0.506 4.830 4.320 0.006 0.000 0.246 87 K C -0.449 176.148 176.600 -0.005 0.000 0.995 87 K CA -0.763 55.524 56.287 -0.001 0.000 0.840 87 K CB 1.904 34.408 32.500 0.006 0.000 1.293 87 K HN 0.249 nan 8.250 nan 0.000 0.445 88 L N 1.766 122.982 121.223 -0.012 0.000 2.397 88 L HA 0.086 4.430 4.340 0.006 0.000 0.271 88 L C 0.671 177.534 176.870 -0.011 0.000 1.148 88 L CA 0.084 54.915 54.840 -0.015 0.000 0.825 88 L CB 0.491 42.535 42.059 -0.025 0.000 1.117 88 L HN 0.661 nan 8.230 nan 0.000 0.456 89 D N 1.515 121.912 120.400 -0.006 0.000 2.392 89 D HA 0.156 4.800 4.640 0.006 0.000 0.206 89 D C 0.633 176.934 176.300 0.000 0.000 1.046 89 D CA 0.400 54.399 54.000 -0.002 0.000 0.865 89 D CB 1.150 41.952 40.800 0.003 0.000 0.969 89 D HN 0.659 nan 8.370 nan 0.000 0.509 90 G N 0.118 108.917 108.800 -0.001 0.000 2.706 90 G HA2 0.499 4.463 3.960 0.006 0.000 0.297 90 G HA3 0.499 4.463 3.960 0.006 0.000 0.297 90 G C -1.469 173.432 174.900 0.000 0.000 1.403 90 G CA -0.358 44.745 45.100 0.006 0.000 0.954 90 G HN -0.073 nan 8.290 nan 0.000 0.500 91 V N 0.899 120.816 119.914 0.007 0.000 2.577 91 V HA 0.554 4.677 4.120 0.006 0.000 0.303 91 V C -0.464 175.664 176.094 0.056 0.000 1.042 91 V CA -0.743 61.563 62.300 0.010 0.000 0.872 91 V CB 1.831 33.637 31.823 -0.029 0.000 0.998 91 V HN 0.624 nan 8.190 nan 0.000 0.423 92 V N 4.199 124.153 119.914 0.068 0.000 2.357 92 V HA 0.370 4.493 4.120 0.006 0.000 0.284 92 V C -0.144 176.037 176.094 0.146 0.000 1.018 92 V CA -0.602 61.766 62.300 0.112 0.000 0.841 92 V CB 1.345 33.216 31.823 0.080 0.000 0.991 92 V HN 0.882 nan 8.190 nan 0.000 0.437 93 H N 3.987 123.139 119.070 0.138 0.000 2.705 93 H HA 0.357 4.916 4.556 0.006 0.000 0.291 93 H C -0.248 175.163 175.328 0.138 0.000 1.085 93 H CA 0.124 56.271 56.048 0.165 0.000 1.357 93 H CB 1.425 31.393 29.762 0.342 0.000 1.419 93 H HN 0.610 nan 8.280 nan 0.000 0.462 94 S N 7.147 122.818 115.700 -0.048 0.000 2.204 94 S HA 0.387 4.860 4.470 0.006 0.000 0.178 94 S C -0.649 173.920 174.600 -0.051 0.000 1.493 94 S CA -0.565 57.651 58.200 0.027 0.000 1.266 94 S CB -0.695 62.543 63.200 0.063 0.000 1.232 94 S HN 0.597 nan 8.310 nan 0.000 0.406 95 I N 1.565 122.043 120.570 -0.153 0.000 2.582 95 I HA 0.733 4.907 4.170 0.006 0.000 0.292 95 I C 0.216 176.361 176.117 0.046 0.000 1.066 95 I CA -0.679 60.528 61.300 -0.155 0.000 1.053 95 I CB 2.370 40.105 38.000 -0.443 0.000 1.241 95 I HN 0.525 nan 8.210 nan 0.000 0.421 96 G N 4.591 113.443 108.800 0.086 0.000 2.632 96 G HA2 0.687 4.650 3.960 0.006 0.000 0.292 96 G HA3 0.687 4.650 3.960 0.006 0.000 0.292 96 G C -2.241 172.786 174.900 0.212 0.000 1.465 96 G CA -0.398 44.790 45.100 0.146 0.000 0.824 96 G HN 0.372 nan 8.290 nan 0.000 0.509 97 F N 0.361 120.316 119.950 0.008 0.000 2.688 97 F HA 0.827 5.357 4.527 0.005 0.000 0.308 97 F C -1.508 174.286 175.800 -0.011 0.000 1.117 97 F CA -1.133 56.865 58.000 -0.003 0.000 0.976 97 F CB 2.531 41.516 39.000 -0.024 0.000 1.291 97 F HN 0.662 nan 8.300 nan 0.000 0.439 98 M N 6.819 125.789 119.600 -1.051 0.000 2.284 98 M HA 0.546 5.030 4.480 0.006 0.000 0.281 98 M C -2.912 172.693 176.300 -1.159 0.000 1.083 98 M CA -2.071 52.732 55.300 -0.828 0.000 0.965 98 M CB 2.109 34.481 32.600 -0.380 0.000 1.717 98 M HN 0.224 nan 8.290 nan 0.000 0.479 99 P HA 0.103 nan 4.420 nan 0.000 0.268 99 P C 0.087 177.241 177.300 -0.244 0.000 1.208 99 P CA -0.083 62.788 63.100 -0.382 0.000 0.777 99 P CB 0.529 32.162 31.700 -0.112 0.000 0.875 100 Q N 1.023 120.750 119.800 -0.121 0.000 2.197 100 Q HA -0.168 4.176 4.340 0.006 0.000 0.207 100 Q C 1.841 177.816 176.000 -0.042 0.000 0.984 100 Q CA 2.454 58.219 55.803 -0.064 0.000 0.869 100 Q CB -1.338 27.392 28.738 -0.013 0.000 0.906 100 Q HN 0.685 nan 8.270 nan 0.000 0.426 101 T N -2.748 111.777 114.554 -0.050 0.000 2.849 101 T HA -0.083 4.270 4.350 0.006 0.000 0.270 101 T C 1.671 176.364 174.700 -0.012 0.000 1.066 101 T CA 1.302 63.383 62.100 -0.033 0.000 1.130 101 T CB -0.429 68.402 68.868 -0.061 0.000 0.864 101 T HN 0.333 nan 8.240 nan 0.000 0.481 102 G N 0.612 109.386 108.800 -0.043 0.000 3.141 102 G HA2 0.445 4.408 3.960 0.006 0.000 0.218 102 G HA3 0.445 4.408 3.960 0.006 0.000 0.218 102 G C 0.188 175.171 174.900 0.139 0.000 1.170 102 G CA -0.334 44.808 45.100 0.071 0.000 0.769 102 G HN 0.357 nan 8.290 nan 0.000 0.546 103 M N -0.826 118.813 119.600 0.065 0.000 2.575 103 M HA 0.576 5.059 4.480 0.006 0.000 0.284 103 M C 0.773 177.109 176.300 0.060 0.000 1.253 103 M CA -0.111 55.214 55.300 0.043 0.000 0.861 103 M CB 1.086 33.671 32.600 -0.025 0.000 1.733 103 M HN 0.413 nan 8.290 nan 0.000 0.462 104 G N 1.968 110.808 108.800 0.067 0.000 2.531 104 G HA2 -0.264 3.699 3.960 0.006 0.000 0.274 104 G HA3 -0.264 3.699 3.960 0.006 0.000 0.274 104 G C 0.432 175.369 174.900 0.062 0.000 1.159 104 G CA 0.377 45.512 45.100 0.059 0.000 0.969 104 G HN 1.031 nan 8.290 nan 0.000 0.554 105 I N -0.506 120.094 120.570 0.050 0.000 3.684 105 I HA 0.305 4.478 4.170 0.006 0.000 0.304 105 I C 0.493 176.642 176.117 0.053 0.000 1.278 105 I CA -0.002 61.326 61.300 0.046 0.000 1.272 105 I CB -0.286 37.736 38.000 0.035 0.000 1.029 105 I HN 0.218 nan 8.210 nan 0.000 0.458 106 N N 4.184 122.921 118.700 0.061 0.000 2.468 106 N HA 0.183 4.927 4.740 0.006 0.000 0.265 106 N C -2.283 173.287 175.510 0.100 0.000 1.199 106 N CA -0.898 52.193 53.050 0.070 0.000 0.928 106 N CB 0.144 38.668 38.487 0.060 0.000 1.059 106 N HN 0.110 nan 8.380 nan 0.000 0.467 107 P HA -0.028 nan 4.420 nan 0.000 0.264 107 P C 0.772 178.186 177.300 0.190 0.000 1.193 107 P CA -0.171 62.999 63.100 0.116 0.000 0.763 107 P CB 0.319 32.086 31.700 0.112 0.000 0.810 108 F N 3.611 123.560 119.950 -0.000 0.000 2.087 108 F HA -0.256 4.273 4.527 0.005 0.000 0.299 108 F C 1.629 177.664 175.800 0.392 0.000 1.100 108 F CA 1.815 59.857 58.000 0.070 0.000 1.226 108 F CB -0.426 38.410 39.000 -0.273 0.000 0.983 108 F HN 0.205 nan 8.300 nan 0.000 0.479 109 F N 0.383 120.524 119.950 0.318 0.000 2.451 109 F HA -0.082 4.448 4.527 0.006 0.000 0.299 109 F C 1.965 177.838 175.800 0.122 0.000 1.101 109 F CA 0.885 59.019 58.000 0.224 0.000 1.436 109 F CB -1.036 38.083 39.000 0.198 0.000 1.074 109 F HN 0.013 nan 8.300 nan 0.000 0.553 110 D N -0.233 120.333 120.400 0.277 0.000 2.339 110 D HA 0.147 4.791 4.640 0.006 0.000 0.217 110 D C 0.916 177.246 176.300 0.050 0.000 1.050 110 D CA 0.202 54.289 54.000 0.144 0.000 0.856 110 D CB -0.115 40.758 40.800 0.121 0.000 0.922 110 D HN 0.028 nan 8.370 nan 0.000 0.518 111 A N 2.545 125.371 122.820 0.011 0.000 2.444 111 A HA 0.351 4.674 4.320 0.006 0.000 0.273 111 A C -2.045 175.390 177.584 -0.249 0.000 1.136 111 A CA -0.932 50.991 52.037 -0.190 0.000 0.799 111 A CB 0.008 18.729 19.000 -0.465 0.000 1.081 111 A HN -0.059 nan 8.150 nan 0.000 0.509 112 P HA -0.004 nan 4.420 nan 0.000 0.271 112 P C 0.210 177.380 177.300 -0.217 0.000 1.218 112 P CA -0.059 62.954 63.100 -0.144 0.000 0.780 112 P CB 0.456 32.097 31.700 -0.098 0.000 0.901 113 Y N 3.094 123.239 120.300 -0.259 0.000 2.274 113 Y HA -0.190 4.364 4.550 0.007 0.000 0.290 113 Y C 2.424 178.196 175.900 -0.213 0.000 1.145 113 Y CA 1.992 59.923 58.100 -0.283 0.000 1.203 113 Y CB -0.980 37.359 38.460 -0.202 0.000 0.984 113 Y HN 0.473 nan 8.280 nan 0.000 0.533 114 A N -0.022 122.641 122.820 -0.262 0.000 1.948 114 A HA -0.223 4.101 4.320 0.006 0.000 0.220 114 A C 1.934 179.337 177.584 -0.302 0.000 1.177 114 A CA 2.178 54.056 52.037 -0.265 0.000 0.636 114 A CB -0.730 18.198 19.000 -0.121 0.000 0.815 114 A HN 0.502 nan 8.150 nan 0.000 0.449 115 D N -0.591 119.638 120.400 -0.285 0.000 2.103 115 D HA -0.050 4.593 4.640 0.006 0.000 0.199 115 D C 2.106 178.208 176.300 -0.330 0.000 0.978 115 D CA 1.288 55.142 54.000 -0.244 0.000 0.829 115 D CB -0.501 40.170 40.800 -0.215 0.000 0.981 115 D HN 0.188 nan 8.370 nan 0.000 0.464 116 V N 0.709 120.318 119.914 -0.508 0.000 2.332 116 V HA -0.233 3.890 4.120 0.006 0.000 0.248 116 V C 2.555 178.389 176.094 -0.434 0.000 1.055 116 V CA 1.938 63.919 62.300 -0.531 0.000 1.038 116 V CB -0.625 30.736 31.823 -0.769 0.000 0.651 116 V HN 0.198 nan 8.190 nan 0.000 0.450 117 S N -0.591 114.677 115.700 -0.720 0.000 2.382 117 S HA -0.283 4.191 4.470 0.006 0.000 0.228 117 S C 2.130 176.601 174.600 -0.215 0.000 1.027 117 S CA 2.192 60.041 58.200 -0.586 0.000 0.991 117 S CB -0.274 62.400 63.200 -0.876 0.000 0.823 117 S HN 0.643 nan 8.310 nan 0.000 0.469 118 K N 0.128 120.430 120.400 -0.163 0.000 2.057 118 K HA -0.033 4.290 4.320 0.006 0.000 0.207 118 K C 2.168 178.816 176.600 0.080 0.000 1.049 118 K CA 1.443 57.735 56.287 0.009 0.000 0.931 118 K CB -0.888 31.639 32.500 0.045 0.000 0.714 118 K HN 0.419 nan 8.250 nan 0.000 0.440 119 G N 1.218 110.025 108.800 0.012 0.000 2.422 119 G HA2 -0.203 3.760 3.960 0.006 0.000 0.218 119 G HA3 -0.203 3.760 3.960 0.006 0.000 0.218 119 G C 1.494 176.438 174.900 0.073 0.000 1.146 119 G CA 0.891 46.006 45.100 0.025 0.000 0.769 119 G HN 0.280 nan 8.290 nan 0.000 0.547 120 I N -0.568 120.036 120.570 0.057 0.000 2.286 120 I HA -0.099 4.075 4.170 0.006 0.000 0.245 120 I C 2.397 178.632 176.117 0.197 0.000 1.104 120 I CA 1.048 62.416 61.300 0.113 0.000 1.397 120 I CB -0.456 37.598 38.000 0.090 0.000 1.072 120 I HN 0.298 nan 8.210 nan 0.000 0.417 121 H N 1.300 120.397 119.070 0.045 0.000 2.265 121 H HA -0.219 4.341 4.556 0.007 0.000 0.295 121 H C 2.424 177.840 175.328 0.147 0.000 1.084 121 H CA 2.063 58.155 56.048 0.074 0.000 1.261 121 H CB 0.132 29.878 29.762 -0.026 0.000 1.360 121 H HN 0.185 nan 8.280 nan 0.000 0.487 122 I N -0.180 120.501 120.570 0.187 0.000 2.286 122 I HA -0.204 3.969 4.170 0.006 0.000 0.245 122 I C 2.271 178.504 176.117 0.194 0.000 1.104 122 I CA 1.201 62.549 61.300 0.080 0.000 1.397 122 I CB -0.011 37.995 38.000 0.011 0.000 1.072 122 I HN 0.238 nan 8.210 nan 0.000 0.417 123 S N -0.113 115.709 115.700 0.204 0.000 2.478 123 S HA 0.223 4.696 4.470 0.006 0.000 0.222 123 S C 1.672 176.398 174.600 0.209 0.000 1.008 123 S CA 0.730 59.061 58.200 0.218 0.000 0.928 123 S CB 0.449 63.740 63.200 0.151 0.000 0.781 123 S HN 0.500 nan 8.310 nan 0.000 0.518 124 A N -0.134 122.806 122.820 0.200 0.000 1.971 124 A HA 0.350 4.673 4.320 0.006 0.000 0.200 124 A C 1.617 179.312 177.584 0.186 0.000 1.658 124 A CA -0.043 52.085 52.037 0.153 0.000 0.962 124 A CB -0.924 18.165 19.000 0.148 0.000 1.053 124 A HN 0.368 nan 8.150 nan 0.000 0.533 125 Y N 2.379 122.762 120.300 0.137 0.000 2.274 125 Y HA -0.195 4.357 4.550 0.004 0.000 0.290 125 Y C 2.631 178.628 175.900 0.161 0.000 1.145 125 Y CA 2.102 60.279 58.100 0.128 0.000 1.203 125 Y CB 0.010 38.530 38.460 0.100 0.000 0.984 125 Y HN 0.404 nan 8.280 nan 0.000 0.533 126 S N -1.275 114.598 115.700 0.289 0.000 2.474 126 S HA -0.243 4.230 4.470 0.006 0.000 0.235 126 S C 1.822 176.492 174.600 0.117 0.000 0.997 126 S CA 0.895 59.236 58.200 0.234 0.000 0.949 126 S CB -1.095 62.300 63.200 0.325 0.000 0.766 126 S HN 0.648 nan 8.310 nan 0.000 0.517 127 Y N 2.415 122.609 120.300 -0.177 0.000 2.200 127 Y HA 0.147 4.700 4.550 0.005 0.000 0.290 127 Y C 2.592 178.372 175.900 -0.200 0.000 1.137 127 Y CA 0.726 58.609 58.100 -0.360 0.000 1.163 127 Y CB -0.866 37.297 38.460 -0.496 0.000 0.988 127 Y HN 0.337 nan 8.280 nan 0.000 0.518 128 A N -0.424 122.287 122.820 -0.182 0.000 1.902 128 A HA -0.194 4.130 4.320 0.006 0.000 0.217 128 A C 2.448 179.853 177.584 -0.298 0.000 1.181 128 A CA 2.214 54.088 52.037 -0.271 0.000 0.623 128 A CB -1.311 17.486 19.000 -0.337 0.000 0.818 128 A HN 0.565 nan 8.150 nan 0.000 0.443 129 S N -0.757 114.750 115.700 -0.322 0.000 2.406 129 S HA -0.154 4.319 4.470 0.006 0.000 0.228 129 S C 2.073 176.612 174.600 -0.101 0.000 1.020 129 S CA 1.518 59.609 58.200 -0.181 0.000 0.965 129 S CB -0.547 62.615 63.200 -0.062 0.000 0.798 129 S HN 0.547 nan 8.310 nan 0.000 0.488 130 M N 1.706 121.248 119.600 -0.097 0.000 2.117 130 M HA 0.018 4.501 4.480 0.006 0.000 0.262 130 M C 2.320 178.521 176.300 -0.164 0.000 1.065 130 M CA 1.672 56.921 55.300 -0.085 0.000 1.114 130 M CB -0.516 32.072 32.600 -0.020 0.000 1.361 130 M HN 0.485 nan 8.290 nan 0.000 0.408 131 A N 0.423 123.083 122.820 -0.267 0.000 1.930 131 A HA -0.206 4.117 4.320 0.006 0.000 0.217 131 A C 2.161 179.616 177.584 -0.216 0.000 1.175 131 A CA 1.961 53.826 52.037 -0.286 0.000 0.627 131 A CB -0.768 18.021 19.000 -0.352 0.000 0.815 131 A HN 0.614 nan 8.150 nan 0.000 0.443 132 K N -0.174 120.126 120.400 -0.168 0.000 2.026 132 K HA -0.111 4.213 4.320 0.006 0.000 0.208 132 K C 2.090 178.629 176.600 -0.102 0.000 1.048 132 K CA 1.343 57.560 56.287 -0.116 0.000 0.929 132 K CB -0.329 32.125 32.500 -0.078 0.000 0.713 132 K HN 0.351 nan 8.250 nan 0.000 0.439 133 A N 0.809 123.577 122.820 -0.087 0.000 1.969 133 A HA -0.029 4.294 4.320 0.006 0.000 0.218 133 A C 1.979 179.513 177.584 -0.084 0.000 1.169 133 A CA 1.057 53.058 52.037 -0.060 0.000 0.635 133 A CB -0.200 18.781 19.000 -0.032 0.000 0.810 133 A HN 0.331 nan 8.150 nan 0.000 0.445 134 L N -1.442 119.707 121.223 -0.124 0.000 2.470 134 L HA 0.157 4.501 4.340 0.006 0.000 0.219 134 L C 2.205 178.957 176.870 -0.197 0.000 1.071 134 L CA 0.039 54.801 54.840 -0.130 0.000 0.850 134 L CB -0.309 41.684 42.059 -0.110 0.000 1.040 134 L HN 0.262 nan 8.230 nan 0.000 0.475 135 L N 0.830 121.863 121.223 -0.317 0.000 2.051 135 L HA -0.201 4.142 4.340 0.006 0.000 0.214 135 L C -0.377 176.139 176.870 -0.590 0.000 1.076 135 L CA 1.764 56.247 54.840 -0.595 0.000 0.758 135 L CB -1.449 40.037 42.059 -0.954 0.000 0.890 135 L HN 0.234 nan 8.230 nan 0.000 0.433 136 P HA -0.129 nan 4.420 nan 0.000 0.228 136 P C 0.925 178.228 177.300 0.006 0.000 1.151 136 P CA 1.254 64.343 63.100 -0.019 0.000 0.770 136 P CB -0.099 31.617 31.700 0.026 0.000 0.786 137 I N -6.915 113.624 120.570 -0.051 0.000 3.762 137 I HA 0.358 4.531 4.170 0.006 0.000 0.333 137 I C 0.053 176.151 176.117 -0.032 0.000 1.566 137 I CA -0.294 60.993 61.300 -0.022 0.000 1.129 137 I CB -0.242 37.745 38.000 -0.022 0.000 1.218 137 I HN -0.279 nan 8.210 nan 0.000 0.456 138 M N 1.369 120.940 119.600 -0.048 0.000 2.404 138 M HA 0.391 4.875 4.480 0.006 0.000 0.338 138 M C -0.394 175.919 176.300 0.022 0.000 1.150 138 M CA -0.220 55.061 55.300 -0.033 0.000 1.016 138 M CB 1.660 34.212 32.600 -0.080 0.000 1.672 138 M HN 0.201 nan 8.290 nan 0.000 0.448 139 N N 2.809 121.520 118.700 0.018 0.000 2.525 139 N HA 0.276 5.019 4.740 0.006 0.000 0.271 139 N C -2.443 173.090 175.510 0.038 0.000 1.194 139 N CA -1.082 51.985 53.050 0.029 0.000 0.964 139 N CB 0.477 38.972 38.487 0.013 0.000 1.126 139 N HN 0.324 nan 8.380 nan 0.000 0.452 140 P HA 0.023 nan 4.420 nan 0.000 0.267 140 P C 0.732 178.041 177.300 0.016 0.000 1.200 140 P CA 0.440 63.563 63.100 0.039 0.000 0.772 140 P CB 0.546 32.262 31.700 0.027 0.000 0.855 141 G N 0.842 109.649 108.800 0.011 0.000 2.199 141 G HA2 -0.177 3.787 3.960 0.006 0.000 0.254 141 G HA3 -0.177 3.787 3.960 0.006 0.000 0.254 141 G C 0.609 175.509 174.900 -0.001 0.000 0.982 141 G CA 0.034 45.130 45.100 -0.006 0.000 0.632 141 G HN 0.903 nan 8.290 nan 0.000 0.529 142 G N -0.514 108.291 108.800 0.009 0.000 2.653 142 G HA2 0.552 4.515 3.960 0.006 0.000 0.265 142 G HA3 0.552 4.515 3.960 0.006 0.000 0.265 142 G C 0.073 174.979 174.900 0.010 0.000 1.237 142 G CA 0.963 46.067 45.100 0.006 0.000 0.946 142 G HN 1.444 nan 8.290 nan 0.000 0.522 143 S N -1.060 114.646 115.700 0.011 0.000 2.649 143 S HA 0.511 4.984 4.470 0.006 0.000 0.274 143 S C -0.842 173.774 174.600 0.027 0.000 1.176 143 S CA -0.731 57.484 58.200 0.025 0.000 0.988 143 S CB 0.612 63.834 63.200 0.035 0.000 1.071 143 S HN 0.462 nan 8.310 nan 0.000 0.478 144 I N 4.356 124.949 120.570 0.037 0.000 2.378 144 I HA 0.583 4.757 4.170 0.006 0.000 0.291 144 I C -0.788 175.421 176.117 0.154 0.000 0.992 144 I CA -0.908 60.424 61.300 0.053 0.000 1.154 144 I CB 1.954 39.932 38.000 -0.036 0.000 1.315 144 I HN 0.319 nan 8.210 nan 0.000 0.448 145 V N 4.781 124.808 119.914 0.188 0.000 2.588 145 V HA 0.724 4.847 4.120 0.006 0.000 0.304 145 V C 0.336 176.605 176.094 0.291 0.000 1.042 145 V CA -0.484 61.935 62.300 0.198 0.000 0.877 145 V CB 1.733 33.628 31.823 0.119 0.000 0.996 145 V HN 0.903 nan 8.190 nan 0.000 0.425 146 G N 3.863 112.782 108.800 0.197 0.000 2.568 146 G HA2 0.729 4.692 3.960 0.006 0.000 0.313 146 G HA3 0.729 4.692 3.960 0.006 0.000 0.313 146 G C -0.912 174.013 174.900 0.042 0.000 1.227 146 G CA -0.857 44.318 45.100 0.124 0.000 0.979 146 G HN 0.388 nan 8.290 nan 0.000 0.486 147 M N 1.291 120.955 119.600 0.108 0.000 2.268 147 M HA 0.434 4.918 4.480 0.006 0.000 0.344 147 M C -1.106 175.234 176.300 0.067 0.000 1.106 147 M CA -0.992 54.358 55.300 0.084 0.000 1.010 147 M CB 1.383 34.058 32.600 0.125 0.000 1.649 147 M HN 0.569 nan 8.290 nan 0.000 0.443 148 D N 1.518 121.944 120.400 0.043 0.000 2.477 148 D HA 0.617 5.261 4.640 0.006 0.000 0.234 148 D C -1.976 174.418 176.300 0.157 0.000 1.048 148 D CA -0.308 53.727 54.000 0.057 0.000 0.959 148 D CB 2.026 42.786 40.800 -0.067 0.000 1.408 148 D HN 0.453 nan 8.370 nan 0.000 0.496 149 F N 1.452 121.413 119.950 0.018 0.000 2.536 149 F HA 0.219 4.749 4.527 0.005 0.000 0.322 149 F C -0.533 175.272 175.800 0.007 0.000 1.144 149 F CA -1.022 56.951 58.000 -0.045 0.000 0.924 149 F CB 1.395 40.286 39.000 -0.180 0.000 1.181 149 F HN 0.152 nan 8.300 nan 0.000 0.438 150 D N 8.298 128.425 120.400 -0.454 0.000 2.536 150 D HA 0.003 4.646 4.640 0.006 0.000 0.260 150 D C -1.879 174.324 176.300 -0.162 0.000 1.270 150 D CA -1.007 52.857 54.000 -0.227 0.000 0.934 150 D CB 0.925 41.612 40.800 -0.188 0.000 1.129 150 D HN 0.254 nan 8.370 nan 0.000 0.533 151 P HA 0.048 nan 4.420 nan 0.000 0.266 151 P C 0.700 178.029 177.300 0.049 0.000 1.381 151 P CA -0.081 63.076 63.100 0.095 0.000 0.940 151 P CB 0.080 31.877 31.700 0.163 0.000 1.435 152 S N -0.465 115.243 115.700 0.013 0.000 2.442 152 S HA -0.022 4.451 4.470 0.006 0.000 0.236 152 S C 1.019 175.613 174.600 -0.010 0.000 1.007 152 S CA 0.349 58.552 58.200 0.006 0.000 0.965 152 S CB -0.476 62.724 63.200 -0.001 0.000 0.773 152 S HN 0.159 nan 8.310 nan 0.000 0.504 153 R N 0.294 120.783 120.500 -0.019 0.000 2.750 153 R HA 0.740 5.083 4.340 0.006 0.000 0.281 153 R C -0.547 175.743 176.300 -0.016 0.000 0.972 153 R CA -0.385 55.697 56.100 -0.030 0.000 0.912 153 R CB 1.797 32.069 30.300 -0.047 0.000 1.187 153 R HN 0.245 nan 8.270 nan 0.000 0.464 154 A N 3.106 125.900 122.820 -0.043 0.000 2.346 154 A HA 0.643 4.966 4.320 0.006 0.000 0.252 154 A C 0.063 177.632 177.584 -0.025 0.000 1.089 154 A CA -0.187 51.815 52.037 -0.058 0.000 0.797 154 A CB 0.400 19.311 19.000 -0.148 0.000 1.047 154 A HN 0.823 nan 8.150 nan 0.000 0.494 155 M N -0.669 118.931 119.600 0.001 0.000 2.732 155 M HA 0.602 5.086 4.480 0.006 0.000 0.272 155 M C -3.094 173.232 176.300 0.043 0.000 1.203 155 M CA -1.702 53.621 55.300 0.039 0.000 0.841 155 M CB 0.964 33.631 32.600 0.111 0.000 1.685 155 M HN 0.296 nan 8.290 nan 0.000 0.492 156 P HA 0.444 nan 4.420 nan 0.000 0.270 156 P C 0.409 177.770 177.300 0.101 0.000 1.223 156 P CA 1.071 64.201 63.100 0.049 0.000 0.785 156 P CB 0.834 32.560 31.700 0.043 0.000 0.923 157 A N 0.474 123.350 122.820 0.093 0.000 3.292 157 A HA -0.361 3.962 4.320 0.006 0.000 0.241 157 A C 1.724 179.414 177.584 0.176 0.000 0.569 157 A CA 1.938 54.044 52.037 0.116 0.000 1.149 157 A CB -2.876 16.184 19.000 0.100 0.000 1.321 157 A HN 0.559 nan 8.150 nan 0.000 0.679 158 Y N 1.070 121.402 120.300 0.053 0.000 2.314 158 Y HA 0.013 4.566 4.550 0.005 0.000 0.293 158 Y C 1.486 177.443 175.900 0.096 0.000 1.129 158 Y CA 1.653 59.793 58.100 0.067 0.000 1.201 158 Y CB -0.154 38.381 38.460 0.125 0.000 0.999 158 Y HN 0.730 nan 8.280 nan 0.000 0.541 159 N N -1.696 117.086 118.700 0.138 0.000 1.194 159 N HA -0.381 4.362 4.740 0.006 0.000 0.131 159 N C 0.763 176.330 175.510 0.095 0.000 0.688 159 N CA 2.147 55.274 53.050 0.128 0.000 0.927 159 N CB -1.729 36.885 38.487 0.212 0.000 1.224 159 N HN 0.456 nan 8.380 nan 0.000 0.529 160 W N -0.013 121.355 121.300 0.113 0.000 2.595 160 W HA 0.181 4.844 4.660 0.004 0.000 0.257 160 W C 2.436 178.889 176.519 -0.109 0.000 1.267 160 W CA 0.431 57.793 57.345 0.028 0.000 1.300 160 W CB -0.245 29.148 29.460 -0.112 0.000 1.120 160 W HN 0.376 nan 8.180 nan 0.000 0.618 161 M N 0.301 119.815 119.600 -0.145 0.000 2.213 161 M HA -0.147 4.336 4.480 0.006 0.000 0.263 161 M C 1.924 178.008 176.300 -0.360 0.000 1.062 161 M CA 1.887 56.926 55.300 -0.435 0.000 1.105 161 M CB -0.948 31.054 32.600 -0.996 0.000 1.385 161 M HN -0.167 nan 8.290 nan 0.000 0.417 162 T N -0.835 113.581 114.554 -0.231 0.000 2.720 162 T HA -0.128 4.225 4.350 0.006 0.000 0.268 162 T C 1.862 176.656 174.700 0.156 0.000 1.037 162 T CA 1.752 63.975 62.100 0.204 0.000 1.144 162 T CB -0.798 68.227 68.868 0.261 0.000 0.864 162 T HN 0.250 nan 8.240 nan 0.000 0.444 163 V N 1.870 121.866 119.914 0.137 0.000 2.343 163 V HA -0.148 3.975 4.120 0.006 0.000 0.247 163 V C 2.989 179.197 176.094 0.189 0.000 1.051 163 V CA 1.586 63.998 62.300 0.187 0.000 1.036 163 V CB -1.322 30.680 31.823 0.299 0.000 0.654 163 V HN 0.568 nan 8.190 nan 0.000 0.451 164 A N -0.328 122.594 122.820 0.170 0.000 1.933 164 A HA -0.187 4.136 4.320 0.006 0.000 0.218 164 A C 2.273 179.937 177.584 0.132 0.000 1.175 164 A CA 1.568 53.690 52.037 0.143 0.000 0.628 164 A CB -0.360 18.701 19.000 0.101 0.000 0.814 164 A HN 0.410 nan 8.150 nan 0.000 0.444 165 K N 0.260 120.750 120.400 0.150 0.000 2.103 165 K HA 0.006 4.329 4.320 0.006 0.000 0.204 165 K C 2.239 178.910 176.600 0.119 0.000 1.052 165 K CA 1.310 57.693 56.287 0.159 0.000 0.945 165 K CB -0.679 31.983 32.500 0.270 0.000 0.722 165 K HN 0.447 nan 8.250 nan 0.000 0.443 166 S N 1.360 117.138 115.700 0.129 0.000 2.368 166 S HA -0.142 4.331 4.470 0.006 0.000 0.225 166 S C 2.122 176.781 174.600 0.099 0.000 1.030 166 S CA 1.322 59.585 58.200 0.104 0.000 0.999 166 S CB -0.222 63.041 63.200 0.105 0.000 0.844 166 S HN 0.446 nan 8.310 nan 0.000 0.459 167 A N 1.411 124.300 122.820 0.115 0.000 1.902 167 A HA 0.019 4.342 4.320 0.006 0.000 0.217 167 A C 2.093 179.730 177.584 0.089 0.000 1.181 167 A CA 1.034 53.139 52.037 0.114 0.000 0.623 167 A CB -0.735 18.346 19.000 0.135 0.000 0.818 167 A HN 0.459 nan 8.150 nan 0.000 0.443 168 L N -0.376 120.886 121.223 0.064 0.000 2.042 168 L HA -0.227 4.116 4.340 0.006 0.000 0.210 168 L C 2.523 179.363 176.870 -0.050 0.000 1.076 168 L CA 2.130 56.963 54.840 -0.011 0.000 0.749 168 L CB -0.490 41.541 42.059 -0.047 0.000 0.893 168 L HN 0.543 nan 8.230 nan 0.000 0.432 169 E N -0.968 119.224 120.200 -0.014 0.000 2.085 169 E HA -0.236 4.118 4.350 0.006 0.000 0.194 169 E C 2.241 178.861 176.600 0.033 0.000 0.994 169 E CA 1.453 57.841 56.400 -0.019 0.000 0.801 169 E CB -0.070 29.633 29.700 0.006 0.000 0.743 169 E HN 0.365 nan 8.360 nan 0.000 0.453 170 S N 0.071 115.824 115.700 0.087 0.000 2.355 170 S HA -0.123 4.351 4.470 0.006 0.000 0.222 170 S C 2.139 176.893 174.600 0.256 0.000 1.031 170 S CA 0.753 59.057 58.200 0.173 0.000 0.993 170 S CB -0.074 63.235 63.200 0.182 0.000 0.859 170 S HN 0.055 nan 8.310 nan 0.000 0.453 171 V N 2.596 122.616 119.914 0.177 0.000 2.287 171 V HA -0.222 3.901 4.120 0.006 0.000 0.248 171 V C 2.349 178.583 176.094 0.232 0.000 1.053 171 V CA 2.241 64.661 62.300 0.199 0.000 1.027 171 V CB -1.125 30.775 31.823 0.130 0.000 0.646 171 V HN 0.598 nan 8.190 nan 0.000 0.447 172 N N 0.477 119.242 118.700 0.108 0.000 2.094 172 N HA -0.233 4.511 4.740 0.006 0.000 0.191 172 N C 1.924 177.507 175.510 0.122 0.000 1.023 172 N CA 1.858 54.968 53.050 0.100 0.000 0.857 172 N CB -0.238 38.173 38.487 -0.127 0.000 1.013 172 N HN 0.436 nan 8.380 nan 0.000 0.426 173 R N -1.491 119.052 120.500 0.072 0.000 2.148 173 R HA -0.027 4.316 4.340 0.006 0.000 0.227 173 R C 1.691 177.919 176.300 -0.120 0.000 1.103 173 R CA 1.080 57.157 56.100 -0.038 0.000 0.983 173 R CB -0.303 29.936 30.300 -0.103 0.000 0.874 173 R HN 0.314 nan 8.270 nan 0.000 0.451 174 F N -0.295 119.685 119.950 0.050 0.000 2.293 174 F HA -0.092 4.437 4.527 0.004 0.000 0.297 174 F C 2.269 178.097 175.800 0.046 0.000 1.089 174 F CA 0.660 58.687 58.000 0.044 0.000 1.377 174 F CB -0.126 38.898 39.000 0.040 0.000 1.051 174 F HN -0.247 nan 8.300 nan 0.000 0.511 175 V N -0.106 119.941 119.914 0.221 0.000 2.407 175 V HA -0.299 3.824 4.120 0.006 0.000 0.248 175 V C 2.567 178.715 176.094 0.090 0.000 1.055 175 V CA 1.696 64.074 62.300 0.129 0.000 1.049 175 V CB -1.241 30.656 31.823 0.124 0.000 0.662 175 V HN 0.346 nan 8.190 nan 0.000 0.455 176 A N -0.171 122.700 122.820 0.085 0.000 1.940 176 A HA -0.260 4.064 4.320 0.006 0.000 0.219 176 A C 2.388 179.993 177.584 0.035 0.000 1.176 176 A CA 1.919 53.986 52.037 0.049 0.000 0.631 176 A CB -0.529 18.485 19.000 0.024 0.000 0.814 176 A HN 0.488 nan 8.150 nan 0.000 0.446 177 R N -0.636 119.874 120.500 0.017 0.000 2.083 177 R HA -0.141 4.202 4.340 0.006 0.000 0.237 177 R C 2.117 178.459 176.300 0.070 0.000 1.137 177 R CA 1.583 57.696 56.100 0.021 0.000 0.951 177 R CB -0.270 30.036 30.300 0.010 0.000 0.851 177 R HN 0.544 nan 8.270 nan 0.000 0.434 178 E N 0.262 120.523 120.200 0.102 0.000 2.046 178 E HA -0.092 4.261 4.350 0.006 0.000 0.190 178 E C 1.989 178.712 176.600 0.205 0.000 0.982 178 E CA 1.160 57.646 56.400 0.144 0.000 0.800 178 E CB -0.332 29.444 29.700 0.126 0.000 0.756 178 E HN 0.309 nan 8.360 nan 0.000 0.449 179 A N 1.417 124.315 122.820 0.129 0.000 1.940 179 A HA -0.108 4.216 4.320 0.006 0.000 0.219 179 A C 2.492 180.182 177.584 0.177 0.000 1.176 179 A CA 1.943 54.057 52.037 0.128 0.000 0.631 179 A CB -1.194 17.828 19.000 0.035 0.000 0.814 179 A HN 0.335 nan 8.150 nan 0.000 0.446 180 G N -0.087 108.781 108.800 0.112 0.000 2.469 180 G HA2 -0.278 3.685 3.960 0.006 0.000 0.220 180 G HA3 -0.278 3.685 3.960 0.006 0.000 0.220 180 G C 1.602 176.543 174.900 0.069 0.000 1.136 180 G CA 1.173 46.318 45.100 0.074 0.000 0.759 180 G HN 0.630 nan 8.290 nan 0.000 0.562 181 K N -0.703 119.741 120.400 0.074 0.000 2.209 181 K HA -0.067 4.256 4.320 0.006 0.000 0.204 181 K C 1.729 178.245 176.600 -0.140 0.000 1.048 181 K CA 0.974 57.230 56.287 -0.051 0.000 0.940 181 K CB -0.182 32.253 32.500 -0.108 0.000 0.729 181 K HN 0.495 nan 8.250 nan 0.000 0.451 182 Y N -0.154 120.142 120.300 -0.006 0.000 2.466 182 Y HA 0.160 4.713 4.550 0.005 0.000 0.272 182 Y C 1.344 177.238 175.900 -0.010 0.000 1.169 182 Y CA 0.259 58.354 58.100 -0.008 0.000 1.285 182 Y CB 0.561 39.015 38.460 -0.011 0.000 1.078 182 Y HN 0.194 nan 8.280 nan 0.000 0.523 183 G N 0.531 109.397 108.800 0.110 0.000 2.176 183 G HA2 -0.244 3.719 3.960 0.006 0.000 0.252 183 G HA3 -0.244 3.719 3.960 0.006 0.000 0.252 183 G C -0.369 174.570 174.900 0.064 0.000 1.024 183 G CA 0.253 45.391 45.100 0.063 0.000 0.755 183 G HN 0.145 nan 8.290 nan 0.000 0.507 184 V N -0.057 119.909 119.914 0.087 0.000 2.513 184 V HA 0.662 4.785 4.120 0.006 0.000 0.299 184 V C 0.752 176.871 176.094 0.042 0.000 1.035 184 V CA -0.993 61.339 62.300 0.054 0.000 0.889 184 V CB 1.701 33.546 31.823 0.036 0.000 0.988 184 V HN 0.406 nan 8.190 nan 0.000 0.440 185 R N 1.868 122.386 120.500 0.031 0.000 2.500 185 R HA 0.646 4.989 4.340 0.006 0.000 0.275 185 R C -0.187 176.141 176.300 0.047 0.000 1.051 185 R CA -0.053 56.069 56.100 0.037 0.000 1.088 185 R CB 1.319 31.639 30.300 0.034 0.000 1.063 185 R HN 0.709 nan 8.270 nan 0.000 0.511 186 S N 1.638 117.377 115.700 0.066 0.000 2.672 186 S HA 0.516 4.990 4.470 0.006 0.000 0.291 186 S C -1.319 173.347 174.600 0.110 0.000 1.145 186 S CA -0.781 57.490 58.200 0.119 0.000 1.013 186 S CB 0.353 63.640 63.200 0.145 0.000 1.017 186 S HN 0.608 nan 8.310 nan 0.000 0.487 187 N N 2.706 121.475 118.700 0.115 0.000 2.525 187 N HA 0.521 5.265 4.740 0.006 0.000 0.270 187 N C -1.911 173.594 175.510 -0.010 0.000 1.321 187 N CA -0.635 52.437 53.050 0.036 0.000 0.797 187 N CB 1.459 39.960 38.487 0.024 0.000 1.529 187 N HN 0.372 nan 8.380 nan 0.000 0.491 188 L N 0.929 122.096 121.223 -0.092 0.000 2.334 188 L HA 0.547 4.891 4.340 0.006 0.000 0.273 188 L C -0.331 176.458 176.870 -0.135 0.000 1.013 188 L CA -0.888 53.866 54.840 -0.142 0.000 0.816 188 L CB 1.766 43.698 42.059 -0.211 0.000 1.278 188 L HN 0.262 nan 8.230 nan 0.000 0.431 189 V N 2.332 122.186 119.914 -0.099 0.000 2.357 189 V HA 0.637 4.761 4.120 0.006 0.000 0.284 189 V C 0.096 176.113 176.094 -0.128 0.000 1.018 189 V CA -0.876 61.363 62.300 -0.101 0.000 0.841 189 V CB 1.418 33.239 31.823 -0.004 0.000 0.991 189 V HN 0.847 nan 8.190 nan 0.000 0.437 190 A N 4.846 127.499 122.820 -0.280 0.000 2.391 190 A HA 0.790 5.114 4.320 0.006 0.000 0.316 190 A C 0.509 178.051 177.584 -0.070 0.000 1.381 190 A CA -0.041 51.857 52.037 -0.232 0.000 0.998 190 A CB 0.196 18.901 19.000 -0.492 0.000 1.147 190 A HN 1.136 nan 8.150 nan 0.000 0.545 191 A N 2.592 125.437 122.820 0.042 0.000 2.293 191 A HA 0.725 5.048 4.320 0.006 0.000 0.302 191 A C 0.913 178.501 177.584 0.007 0.000 1.119 191 A CA 0.110 52.204 52.037 0.095 0.000 0.823 191 A CB 0.337 19.435 19.000 0.163 0.000 1.097 191 A HN 1.400 nan 8.150 nan 0.000 0.491 192 G N 0.416 109.037 108.800 -0.299 0.000 2.683 192 G HA2 0.479 4.442 3.960 0.006 0.000 0.260 192 G HA3 0.479 4.442 3.960 0.006 0.000 0.260 192 G C -2.484 172.168 174.900 -0.414 0.000 1.238 192 G CA -1.042 43.453 45.100 -1.009 0.000 0.934 192 G HN 0.590 nan 8.290 nan 0.000 0.534 193 P HA 0.277 nan 4.420 nan 0.000 0.276 193 P C -0.709 176.656 177.300 0.108 0.000 1.235 193 P CA 0.036 62.958 63.100 -0.297 0.000 0.772 193 P CB 1.258 32.708 31.700 -0.416 0.000 0.871 194 I N 3.508 124.093 120.570 0.024 0.000 2.545 194 I HA 0.285 4.458 4.170 0.006 0.000 0.292 194 I C 0.997 177.107 176.117 -0.012 0.000 1.040 194 I CA -1.041 60.281 61.300 0.036 0.000 1.068 194 I CB 2.091 40.121 38.000 0.049 0.000 1.251 194 I HN 0.240 nan 8.210 nan 0.000 0.424 195 R N 3.599 124.087 120.500 -0.021 0.000 2.824 195 R HA 0.137 4.480 4.340 0.006 0.000 0.240 195 R C 0.316 176.610 176.300 -0.010 0.000 1.548 195 R CA 0.005 56.093 56.100 -0.020 0.000 1.119 195 R CB -0.341 29.944 30.300 -0.025 0.000 1.189 195 R HN 0.717 nan 8.270 nan 0.000 0.596 196 T N -2.111 112.443 114.554 0.000 0.000 2.937 196 T HA 0.181 4.534 4.350 0.006 0.000 0.283 196 T C 1.075 175.785 174.700 0.017 0.000 1.012 196 T CA -1.035 61.075 62.100 0.018 0.000 0.997 196 T CB 1.073 69.963 68.868 0.036 0.000 1.136 196 T HN 0.254 nan 8.240 nan 0.000 0.551 197 L N 1.168 122.407 121.223 0.026 0.000 2.042 197 L HA 0.080 4.424 4.340 0.006 0.000 0.210 197 L C 2.738 179.633 176.870 0.042 0.000 1.076 197 L CA 2.542 57.401 54.840 0.031 0.000 0.749 197 L CB -1.389 40.692 42.059 0.037 0.000 0.893 197 L HN 0.913 nan 8.230 nan 0.000 0.432 198 A N -0.778 122.073 122.820 0.052 0.000 1.902 198 A HA -0.250 4.074 4.320 0.006 0.000 0.217 198 A C 2.332 179.933 177.584 0.028 0.000 1.181 198 A CA 2.076 54.148 52.037 0.058 0.000 0.623 198 A CB -0.733 18.310 19.000 0.072 0.000 0.818 198 A HN 0.599 nan 8.150 nan 0.000 0.443 199 M N 1.167 120.771 119.600 0.007 0.000 2.080 199 M HA -0.166 4.318 4.480 0.006 0.000 0.260 199 M C 2.200 178.498 176.300 -0.003 0.000 1.068 199 M CA 2.868 58.158 55.300 -0.017 0.000 1.109 199 M CB -0.539 32.040 32.600 -0.034 0.000 1.342 199 M HN 0.501 nan 8.290 nan 0.000 0.405 200 S N -0.363 115.341 115.700 0.006 0.000 2.371 200 S HA 0.216 4.689 4.470 0.006 0.000 0.221 200 S C 2.101 176.711 174.600 0.017 0.000 1.036 200 S CA 0.593 58.799 58.200 0.009 0.000 0.965 200 S CB -0.978 62.227 63.200 0.007 0.000 0.845 200 S HN 0.568 nan 8.310 nan 0.000 0.475 201 A N 1.551 124.388 122.820 0.027 0.000 1.903 201 A HA 0.339 4.662 4.320 0.006 0.000 0.213 201 A C 2.207 179.814 177.584 0.039 0.000 1.185 201 A CA 0.981 53.041 52.037 0.037 0.000 0.628 201 A CB -0.587 18.445 19.000 0.052 0.000 0.830 201 A HN 0.564 nan 8.150 nan 0.000 0.446 202 I N -0.876 119.716 120.570 0.037 0.000 2.364 202 I HA -0.094 4.079 4.170 0.006 0.000 0.241 202 I C 2.289 178.405 176.117 -0.002 0.000 1.082 202 I CA 0.802 62.109 61.300 0.012 0.000 1.401 202 I CB -0.424 37.572 38.000 -0.006 0.000 1.126 202 I HN 0.103 nan 8.210 nan 0.000 0.429 203 V N 1.228 121.146 119.914 0.006 0.000 2.323 203 V HA -0.121 4.002 4.120 0.006 0.000 0.244 203 V C 2.617 178.720 176.094 0.016 0.000 1.041 203 V CA 2.119 64.428 62.300 0.015 0.000 1.025 203 V CB -1.394 30.437 31.823 0.013 0.000 0.656 203 V HN 0.549 nan 8.190 nan 0.000 0.451 204 G N 0.302 109.110 108.800 0.012 0.000 2.421 204 G HA2 -0.167 3.796 3.960 0.006 0.000 0.216 204 G HA3 -0.167 3.796 3.960 0.006 0.000 0.216 204 G C 1.653 176.564 174.900 0.017 0.000 1.171 204 G CA 0.943 46.051 45.100 0.014 0.000 0.775 204 G HN 0.587 nan 8.290 nan 0.000 0.543 205 G N 0.781 109.592 108.800 0.018 0.000 2.462 205 G HA2 0.069 4.033 3.960 0.006 0.000 0.220 205 G HA3 0.069 4.033 3.960 0.006 0.000 0.220 205 G C 1.761 176.673 174.900 0.019 0.000 1.121 205 G CA 1.417 46.529 45.100 0.020 0.000 0.758 205 G HN 0.713 nan 8.290 nan 0.000 0.559 206 A N -0.315 122.515 122.820 0.017 0.000 2.238 206 A HA 0.469 4.793 4.320 0.006 0.000 0.210 206 A C 2.039 179.639 177.584 0.027 0.000 1.179 206 A CA -0.009 52.039 52.037 0.020 0.000 0.827 206 A CB -0.019 18.990 19.000 0.014 0.000 0.856 206 A HN 0.322 nan 8.150 nan 0.000 0.488 207 L N -1.086 120.153 121.223 0.026 0.000 2.554 207 L HA 0.189 4.532 4.340 0.006 0.000 0.226 207 L C 1.745 178.630 176.870 0.025 0.000 1.137 207 L CA 0.448 55.306 54.840 0.029 0.000 0.863 207 L CB -0.523 41.553 42.059 0.028 0.000 0.985 207 L HN 0.605 nan 8.230 nan 0.000 0.451 208 G N 0.857 109.671 108.800 0.023 0.000 2.556 208 G HA2 -0.303 3.660 3.960 0.006 0.000 0.283 208 G HA3 -0.303 3.660 3.960 0.006 0.000 0.283 208 G C -0.130 174.782 174.900 0.019 0.000 1.177 208 G CA -0.157 44.956 45.100 0.021 0.000 0.978 208 G HN 0.364 nan 8.290 nan 0.000 0.554 209 E N 1.325 121.536 120.200 0.018 0.000 2.204 209 E HA 0.538 4.891 4.350 0.006 0.000 0.276 209 E C 0.228 176.839 176.600 0.017 0.000 0.974 209 E CA -0.138 56.272 56.400 0.016 0.000 0.815 209 E CB 1.131 30.840 29.700 0.015 0.000 1.119 209 E HN 0.501 nan 8.360 nan 0.000 0.393 210 E N 0.153 120.362 120.200 0.016 0.000 3.547 210 E HA -0.295 4.059 4.350 0.006 0.000 0.309 210 E C 0.813 177.425 176.600 0.019 0.000 0.855 210 E CA 0.708 57.119 56.400 0.017 0.000 1.122 210 E CB -1.796 27.915 29.700 0.017 0.000 1.569 210 E HN 0.689 nan 8.360 nan 0.000 0.429 211 A N 0.441 123.272 122.820 0.019 0.000 1.917 211 A HA -0.117 4.206 4.320 0.006 0.000 0.219 211 A C 2.393 179.989 177.584 0.019 0.000 1.182 211 A CA 2.576 54.625 52.037 0.020 0.000 0.633 211 A CB -0.932 18.078 19.000 0.018 0.000 0.819 211 A HN 0.450 nan 8.150 nan 0.000 0.448 212 G N -0.924 107.886 108.800 0.017 0.000 2.422 212 G HA2 0.021 3.984 3.960 0.006 0.000 0.218 212 G HA3 0.021 3.984 3.960 0.006 0.000 0.218 212 G C 1.672 176.584 174.900 0.020 0.000 1.146 212 G CA 1.430 46.540 45.100 0.016 0.000 0.769 212 G HN 0.843 nan 8.290 nan 0.000 0.547 213 A N 0.431 123.263 122.820 0.021 0.000 1.930 213 A HA 0.035 4.358 4.320 0.006 0.000 0.215 213 A C 2.326 179.928 177.584 0.031 0.000 1.176 213 A CA 1.630 53.682 52.037 0.025 0.000 0.632 213 A CB -0.286 18.727 19.000 0.022 0.000 0.819 213 A HN 0.440 nan 8.150 nan 0.000 0.445 214 Q N -0.413 119.406 119.800 0.031 0.000 2.167 214 Q HA -0.026 4.317 4.340 0.006 0.000 0.202 214 Q C 1.866 177.892 176.000 0.044 0.000 0.970 214 Q CA 1.319 57.145 55.803 0.037 0.000 0.855 214 Q CB -0.289 28.470 28.738 0.035 0.000 0.911 214 Q HN 0.714 nan 8.270 nan 0.000 0.438 215 I N 0.675 121.266 120.570 0.035 0.000 2.233 215 I HA -0.275 3.899 4.170 0.006 0.000 0.243 215 I C 2.357 178.503 176.117 0.048 0.000 1.093 215 I CA 1.155 62.475 61.300 0.034 0.000 1.380 215 I CB -0.183 37.828 38.000 0.019 0.000 1.067 215 I HN 0.224 nan 8.210 nan 0.000 0.413 216 Q N 0.307 120.132 119.800 0.043 0.000 2.112 216 Q HA -0.264 4.079 4.340 0.006 0.000 0.206 216 Q C 2.334 178.375 176.000 0.068 0.000 0.987 216 Q CA 1.648 57.481 55.803 0.050 0.000 0.858 216 Q CB -0.217 28.543 28.738 0.038 0.000 0.905 216 Q HN 0.431 nan 8.270 nan 0.000 0.420 217 L N 0.103 121.365 121.223 0.064 0.000 2.046 217 L HA -0.194 4.150 4.340 0.006 0.000 0.208 217 L C 2.159 179.092 176.870 0.106 0.000 1.077 217 L CA 0.874 55.758 54.840 0.073 0.000 0.747 217 L CB -0.297 41.798 42.059 0.059 0.000 0.896 217 L HN 0.264 nan 8.230 nan 0.000 0.432 218 L N -0.389 120.902 121.223 0.114 0.000 2.046 218 L HA -0.247 4.096 4.340 0.006 0.000 0.208 218 L C 2.396 179.405 176.870 0.231 0.000 1.077 218 L CA 2.086 57.026 54.840 0.167 0.000 0.747 218 L CB -0.691 41.439 42.059 0.119 0.000 0.896 218 L HN 0.433 nan 8.230 nan 0.000 0.432 219 E N -0.581 119.731 120.200 0.187 0.000 2.077 219 E HA -0.252 4.101 4.350 0.006 0.000 0.193 219 E C 1.983 178.743 176.600 0.267 0.000 0.989 219 E CA 1.560 58.108 56.400 0.246 0.000 0.800 219 E CB -0.124 29.674 29.700 0.164 0.000 0.746 219 E HN 0.693 nan 8.360 nan 0.000 0.452 220 E N -0.512 119.796 120.200 0.179 0.000 2.107 220 E HA -0.101 4.252 4.350 0.006 0.000 0.191 220 E C 2.053 178.740 176.600 0.145 0.000 0.982 220 E CA 0.747 57.233 56.400 0.143 0.000 0.809 220 E CB -0.138 29.618 29.700 0.093 0.000 0.756 220 E HN 0.412 nan 8.360 nan 0.000 0.459 221 G N 0.915 109.804 108.800 0.149 0.000 2.408 221 G HA2 -0.236 3.727 3.960 0.006 0.000 0.217 221 G HA3 -0.236 3.727 3.960 0.006 0.000 0.217 221 G C 1.197 176.166 174.900 0.116 0.000 1.150 221 G CA 0.162 45.327 45.100 0.107 0.000 0.776 221 G HN 0.276 nan 8.290 nan 0.000 0.542 222 W N 1.291 122.620 121.300 0.047 0.000 2.378 222 W HA -0.078 4.584 4.660 0.005 0.000 0.313 222 W C 2.109 178.678 176.519 0.084 0.000 1.197 222 W CA 1.669 59.023 57.345 0.015 0.000 1.304 222 W CB -0.384 29.061 29.460 -0.025 0.000 1.148 222 W HN 0.340 nan 8.180 nan 0.000 0.494 223 D N 0.011 120.662 120.400 0.419 0.000 2.116 223 D HA -0.306 4.338 4.640 0.006 0.000 0.193 223 D C 2.223 178.616 176.300 0.154 0.000 0.998 223 D CA 2.113 56.303 54.000 0.317 0.000 0.836 223 D CB -0.508 40.443 40.800 0.252 0.000 0.951 223 D HN 0.038 nan 8.370 nan 0.000 0.449 224 Q N 0.316 120.172 119.800 0.092 0.000 2.084 224 Q HA -0.204 4.140 4.340 0.006 0.000 0.202 224 Q C 2.287 178.269 176.000 -0.030 0.000 0.978 224 Q CA 1.323 57.142 55.803 0.027 0.000 0.844 224 Q CB -0.174 28.573 28.738 0.015 0.000 0.898 224 Q HN 0.263 nan 8.270 nan 0.000 0.426 225 R N -0.108 120.332 120.500 -0.099 0.000 2.119 225 R HA 0.130 4.473 4.340 0.006 0.000 0.222 225 R C 0.414 176.607 176.300 -0.179 0.000 1.088 225 R CA 0.669 56.652 56.100 -0.195 0.000 0.984 225 R CB -0.090 29.995 30.300 -0.358 0.000 0.884 225 R HN 0.195 nan 8.270 nan 0.000 0.447 226 A N 1.351 124.099 122.820 -0.119 0.000 2.444 226 A HA 0.205 4.529 4.320 0.006 0.000 0.273 226 A C -1.886 175.711 177.584 0.023 0.000 1.136 226 A CA -1.228 50.797 52.037 -0.020 0.000 0.799 226 A CB 0.390 19.489 19.000 0.165 0.000 1.081 226 A HN 0.131 nan 8.150 nan 0.000 0.509 227 P HA -0.167 nan 4.420 nan 0.000 0.218 227 P C 0.927 178.254 177.300 0.044 0.000 1.148 227 P CA 1.263 64.368 63.100 0.009 0.000 0.822 227 P CB -0.035 31.659 31.700 -0.011 0.000 0.784 228 I N -5.797 114.823 120.570 0.082 0.000 3.891 228 I HA 0.461 4.634 4.170 0.006 0.000 0.331 228 I C 0.704 176.903 176.117 0.136 0.000 1.406 228 I CA -0.341 61.019 61.300 0.099 0.000 1.139 228 I CB -0.695 37.368 38.000 0.106 0.000 1.056 228 I HN -0.074 nan 8.210 nan 0.000 0.399 229 G N 1.278 110.174 108.800 0.161 0.000 2.829 229 G HA2 -0.266 3.697 3.960 0.006 0.000 0.628 229 G HA3 -0.266 3.697 3.960 0.006 0.000 0.628 229 G C -1.253 173.876 174.900 0.381 0.000 1.412 229 G CA -0.156 45.069 45.100 0.209 0.000 0.864 229 G HN 0.533 nan 8.290 nan 0.000 0.544 230 W N 1.214 122.595 121.300 0.134 0.000 3.274 230 W HA 0.560 5.224 4.660 0.006 0.000 0.327 230 W C -1.372 175.205 176.519 0.097 0.000 1.172 230 W CA -0.768 56.675 57.345 0.163 0.000 1.217 230 W CB 2.181 31.849 29.460 0.346 0.000 1.376 230 W HN 0.761 nan 8.180 nan 0.000 0.507 231 N N 4.916 123.203 118.700 -0.687 0.000 2.531 231 N HA 0.246 4.990 4.740 0.006 0.000 0.268 231 N C 0.498 175.615 175.510 -0.655 0.000 1.023 231 N CA -0.202 52.562 53.050 -0.477 0.000 0.896 231 N CB 1.148 39.436 38.487 -0.333 0.000 1.233 231 N HN 0.514 nan 8.380 nan 0.000 0.512 232 M N 1.771 121.192 119.600 -0.297 0.000 2.539 232 M HA -0.061 4.423 4.480 0.006 0.000 0.261 232 M C 0.890 177.098 176.300 -0.154 0.000 1.069 232 M CA 1.250 56.470 55.300 -0.134 0.000 1.081 232 M CB 0.139 32.759 32.600 0.033 0.000 1.412 232 M HN 0.377 nan 8.290 nan 0.000 0.482 233 K N -0.373 119.922 120.400 -0.175 0.000 2.444 233 K HA -0.008 4.316 4.320 0.006 0.000 0.193 233 K C -0.240 176.248 176.600 -0.186 0.000 1.024 233 K CA 0.298 56.501 56.287 -0.140 0.000 1.077 233 K CB 0.212 32.651 32.500 -0.102 0.000 0.833 233 K HN 0.037 nan 8.250 nan 0.000 0.517 234 D N -0.560 119.681 120.400 -0.265 0.000 2.542 234 D HA 0.272 4.915 4.640 0.006 0.000 0.252 234 D C -0.130 175.976 176.300 -0.324 0.000 1.222 234 D CA -0.408 53.417 54.000 -0.291 0.000 0.895 234 D CB 1.517 42.160 40.800 -0.261 0.000 1.207 234 D HN 0.005 nan 8.370 nan 0.000 0.558 235 A N 2.653 125.268 122.820 -0.342 0.000 2.218 235 A HA 0.045 4.368 4.320 0.006 0.000 0.209 235 A C 1.851 179.350 177.584 -0.141 0.000 1.168 235 A CA 0.649 52.552 52.037 -0.223 0.000 0.804 235 A CB -0.212 18.678 19.000 -0.182 0.000 0.834 235 A HN 0.587 nan 8.150 nan 0.000 0.482 236 T N 1.567 116.015 114.554 -0.177 0.000 2.699 236 T HA -0.107 4.246 4.350 0.006 0.000 0.268 236 T C -0.299 174.391 174.700 -0.017 0.000 1.036 236 T CA 2.047 64.114 62.100 -0.056 0.000 1.147 236 T CB -1.082 67.756 68.868 -0.050 0.000 0.862 236 T HN 0.415 nan 8.240 nan 0.000 0.446 237 P HA 0.015 nan 4.420 nan 0.000 0.218 237 P C 1.552 178.897 177.300 0.075 0.000 1.149 237 P CA 0.499 63.604 63.100 0.008 0.000 0.817 237 P CB -0.155 31.527 31.700 -0.029 0.000 0.785 238 V N 0.067 120.031 119.914 0.084 0.000 2.379 238 V HA -0.174 3.949 4.120 0.006 0.000 0.245 238 V C 2.466 178.624 176.094 0.105 0.000 1.044 238 V CA 2.074 64.456 62.300 0.135 0.000 1.036 238 V CB -1.679 30.242 31.823 0.164 0.000 0.664 238 V HN 0.085 nan 8.190 nan 0.000 0.453 239 A N -0.079 122.797 122.820 0.093 0.000 1.902 239 A HA -0.232 4.092 4.320 0.006 0.000 0.217 239 A C 2.278 179.909 177.584 0.078 0.000 1.181 239 A CA 1.912 54.008 52.037 0.098 0.000 0.623 239 A CB -0.425 18.652 19.000 0.129 0.000 0.818 239 A HN 0.534 nan 8.150 nan 0.000 0.443 240 K N -0.793 119.647 120.400 0.067 0.000 2.097 240 K HA -0.102 4.222 4.320 0.006 0.000 0.206 240 K C 2.064 178.703 176.600 0.066 0.000 1.049 240 K CA 1.748 58.070 56.287 0.057 0.000 0.933 240 K CB -0.382 32.145 32.500 0.045 0.000 0.717 240 K HN 0.501 nan 8.250 nan 0.000 0.442 241 T N 0.963 115.564 114.554 0.078 0.000 2.746 241 T HA -0.109 4.244 4.350 0.006 0.000 0.267 241 T C 2.026 176.771 174.700 0.077 0.000 1.039 241 T CA 1.179 63.328 62.100 0.082 0.000 1.142 241 T CB -0.213 68.713 68.868 0.097 0.000 0.866 241 T HN -0.055 nan 8.240 nan 0.000 0.444 242 V N 0.938 120.899 119.914 0.077 0.000 2.343 242 V HA -0.215 3.908 4.120 0.006 0.000 0.247 242 V C 2.842 178.979 176.094 0.073 0.000 1.051 242 V CA 1.376 63.721 62.300 0.074 0.000 1.036 242 V CB -0.787 31.083 31.823 0.079 0.000 0.654 242 V HN 0.606 nan 8.190 nan 0.000 0.451 243 C N 0.070 119.412 119.300 0.070 0.000 2.425 243 C HA -0.078 4.385 4.460 0.006 0.000 0.277 243 C C 3.078 178.120 174.990 0.086 0.000 1.280 243 C CA 0.673 59.732 59.018 0.069 0.000 1.744 243 C CB -1.344 26.430 27.740 0.058 0.000 1.989 243 C HN 0.642 nan 8.230 nan 0.000 0.491 244 A N 0.240 123.112 122.820 0.087 0.000 1.908 244 A HA -0.146 4.177 4.320 0.006 0.000 0.218 244 A C 2.045 179.701 177.584 0.120 0.000 1.181 244 A CA 1.570 53.673 52.037 0.111 0.000 0.627 244 A CB -0.576 18.482 19.000 0.096 0.000 0.818 244 A HN 0.619 nan 8.150 nan 0.000 0.445 245 L N -0.826 120.453 121.223 0.093 0.000 2.291 245 L HA -0.040 4.303 4.340 0.006 0.000 0.214 245 L C 2.195 179.111 176.870 0.076 0.000 1.120 245 L CA 0.445 55.335 54.840 0.082 0.000 0.799 245 L CB -0.246 41.854 42.059 0.067 0.000 0.925 245 L HN 0.351 nan 8.230 nan 0.000 0.446 246 L N -1.019 120.250 121.223 0.077 0.000 2.313 246 L HA -0.025 4.319 4.340 0.006 0.000 0.214 246 L C 1.770 178.680 176.870 0.068 0.000 1.119 246 L CA 0.023 54.902 54.840 0.064 0.000 0.809 246 L CB -0.356 41.738 42.059 0.058 0.000 0.933 246 L HN 0.309 nan 8.230 nan 0.000 0.449 247 S N -1.129 114.633 115.700 0.102 0.000 2.641 247 S HA 0.024 4.497 4.470 0.006 0.000 0.261 247 S C 0.681 175.316 174.600 0.059 0.000 1.257 247 S CA -0.530 57.749 58.200 0.131 0.000 0.983 247 S CB 0.632 63.998 63.200 0.277 0.000 0.990 247 S HN 0.121 nan 8.310 nan 0.000 0.572 248 D N -0.634 119.744 120.400 -0.037 0.000 2.328 248 D HA 0.081 4.724 4.640 0.006 0.000 0.226 248 D C 0.341 176.408 176.300 -0.389 0.000 1.066 248 D CA 0.373 54.228 54.000 -0.240 0.000 0.861 248 D CB -0.194 40.385 40.800 -0.367 0.000 0.912 248 D HN 0.677 nan 8.370 nan 0.000 0.521 249 W N 0.283 121.595 121.300 0.020 0.000 3.197 249 W HA 0.252 4.915 4.660 0.006 0.000 0.274 249 W C 0.710 177.243 176.519 0.023 0.000 1.297 249 W CA -0.100 57.257 57.345 0.021 0.000 1.662 249 W CB 0.439 29.912 29.460 0.021 0.000 1.106 249 W HN -0.167 nan 8.180 nan 0.000 0.663 250 L N 2.397 123.709 121.223 0.149 0.000 2.732 250 L HA 0.240 4.584 4.340 0.006 0.000 0.246 250 L C -1.377 175.519 176.870 0.043 0.000 1.407 250 L CA -1.061 53.840 54.840 0.102 0.000 0.861 250 L CB 0.865 42.987 42.059 0.105 0.000 1.161 250 L HN -0.250 nan 8.230 nan 0.000 0.510 251 P HA -0.031 nan 4.420 nan 0.000 0.231 251 P C 0.898 178.196 177.300 -0.003 0.000 1.168 251 P CA 0.571 63.658 63.100 -0.021 0.000 0.779 251 P CB 0.595 32.255 31.700 -0.066 0.000 0.844 252 A N -0.769 122.058 122.820 0.011 0.000 2.535 252 A HA 0.318 4.641 4.320 0.006 0.000 0.273 252 A C 0.434 178.031 177.584 0.021 0.000 1.267 252 A CA 0.079 52.124 52.037 0.014 0.000 0.940 252 A CB -0.306 18.703 19.000 0.015 0.000 1.101 252 A HN 0.039 nan 8.150 nan 0.000 0.521 253 T N 0.499 115.069 114.554 0.027 0.000 2.770 253 T HA 0.582 4.935 4.350 0.006 0.000 0.283 253 T C -0.506 174.210 174.700 0.027 0.000 0.988 253 T CA -0.131 61.987 62.100 0.030 0.000 0.957 253 T CB 1.375 70.268 68.868 0.041 0.000 0.930 253 T HN 0.197 nan 8.240 nan 0.000 0.443 254 T N 1.026 115.593 114.554 0.021 0.000 2.840 254 T HA 0.547 4.901 4.350 0.006 0.000 0.317 254 T C 0.738 175.445 174.700 0.012 0.000 1.401 254 T CA 0.611 62.724 62.100 0.022 0.000 1.028 254 T CB 1.015 69.897 68.868 0.023 0.000 1.317 254 T HN 1.023 nan 8.240 nan 0.000 0.495 255 G N 2.422 111.231 108.800 0.015 0.000 2.153 255 G HA2 -0.153 3.811 3.960 0.006 0.000 0.252 255 G HA3 -0.153 3.811 3.960 0.006 0.000 0.252 255 G C -0.161 174.734 174.900 -0.010 0.000 0.994 255 G CA 0.601 45.701 45.100 -0.001 0.000 0.698 255 G HN 0.808 nan 8.290 nan 0.000 0.521 256 D N -0.730 119.665 120.400 -0.008 0.000 2.467 256 D HA 0.750 5.394 4.640 0.006 0.000 0.245 256 D C 0.159 176.424 176.300 -0.057 0.000 1.038 256 D CA -0.550 53.441 54.000 -0.015 0.000 1.038 256 D CB 1.420 42.224 40.800 0.007 0.000 1.278 256 D HN 0.130 nan 8.370 nan 0.000 0.564 257 I N 1.589 122.110 120.570 -0.081 0.000 2.466 257 I HA 0.350 4.524 4.170 0.006 0.000 0.289 257 I C -0.348 175.611 176.117 -0.263 0.000 1.026 257 I CA -0.575 60.582 61.300 -0.238 0.000 1.078 257 I CB 2.001 39.785 38.000 -0.360 0.000 1.249 257 I HN 0.129 nan 8.210 nan 0.000 0.429 258 I N 5.985 126.391 120.570 -0.274 0.000 2.354 258 I HA 0.282 4.456 4.170 0.006 0.000 0.292 258 I C -1.067 174.882 176.117 -0.280 0.000 0.989 258 I CA -0.730 60.483 61.300 -0.145 0.000 1.188 258 I CB 1.332 39.323 38.000 -0.015 0.000 1.342 258 I HN 0.429 nan 8.210 nan 0.000 0.457 259 Y N 4.544 124.834 120.300 -0.018 0.000 2.454 259 Y HA 0.406 4.959 4.550 0.005 0.000 0.345 259 Y C 0.689 176.622 175.900 0.056 0.000 0.970 259 Y CA -0.613 57.454 58.100 -0.055 0.000 1.204 259 Y CB 1.262 39.600 38.460 -0.204 0.000 1.122 259 Y HN 0.608 nan 8.280 nan 0.000 0.514 260 A N 2.969 125.879 122.820 0.151 0.000 3.175 260 A HA 0.272 4.595 4.320 0.006 0.000 0.289 260 A C 0.142 177.874 177.584 0.247 0.000 1.429 260 A CA -0.416 51.758 52.037 0.229 0.000 1.155 260 A CB -0.588 18.538 19.000 0.210 0.000 1.169 260 A HN 0.743 nan 8.150 nan 0.000 0.574 261 D N -0.416 120.090 120.400 0.177 0.000 2.620 261 D HA 0.218 4.861 4.640 0.006 0.000 0.260 261 D C 0.902 177.238 176.300 0.061 0.000 1.367 261 D CA 0.386 54.312 54.000 -0.124 0.000 0.805 261 D CB -0.441 40.444 40.800 0.141 0.000 1.096 261 D HN 0.867 nan 8.370 nan 0.000 0.488 262 G N 0.353 109.372 108.800 0.365 0.000 2.155 262 G HA2 -0.162 3.802 3.960 0.006 0.000 0.257 262 G HA3 -0.162 3.802 3.960 0.006 0.000 0.257 262 G C 1.257 176.268 174.900 0.185 0.000 0.983 262 G CA 0.614 45.953 45.100 0.398 0.000 0.676 262 G HN 1.450 nan 8.290 nan 0.000 0.528 263 G N -1.171 107.715 108.800 0.144 0.000 2.148 263 G HA2 0.079 4.042 3.960 0.006 0.000 0.254 263 G HA3 0.079 4.042 3.960 0.006 0.000 0.254 263 G C 1.665 176.500 174.900 -0.109 0.000 0.981 263 G CA 1.302 46.421 45.100 0.031 0.000 0.670 263 G HN 2.086 nan 8.290 nan 0.000 0.528 264 A N 0.533 123.260 122.820 -0.155 0.000 1.948 264 A HA -0.026 4.298 4.320 0.006 0.000 0.220 264 A C 1.813 179.152 177.584 -0.408 0.000 1.177 264 A CA 2.383 54.158 52.037 -0.436 0.000 0.636 264 A CB -0.798 17.575 19.000 -1.047 0.000 0.815 264 A HN 1.739 nan 8.150 nan 0.000 0.449 265 H N -1.037 117.807 119.070 -0.377 0.000 2.561 265 H HA 0.040 4.599 4.556 0.005 0.000 0.278 265 H C 1.450 176.588 175.328 -0.317 0.000 1.014 265 H CA 1.585 57.414 56.048 -0.364 0.000 1.211 265 H CB -0.481 29.051 29.762 -0.382 0.000 1.365 265 H HN 0.430 nan 8.280 nan 0.000 0.594 266 T N -2.922 111.191 114.554 -0.735 0.000 3.086 266 T HA 0.115 4.468 4.350 0.006 0.000 0.250 266 T C 0.419 174.914 174.700 -0.343 0.000 1.074 266 T CA -0.514 61.219 62.100 -0.612 0.000 0.988 266 T CB 0.202 68.750 68.868 -0.534 0.000 0.988 266 T HN 0.227 nan 8.240 nan 0.000 0.530 267 Q N 0.629 120.247 119.800 -0.303 0.000 2.340 267 Q HA 0.463 4.806 4.340 0.006 0.000 0.268 267 Q C 0.238 176.111 176.000 -0.211 0.000 1.031 267 Q CA -0.604 55.065 55.803 -0.223 0.000 0.804 267 Q CB 2.463 31.080 28.738 -0.202 0.000 1.286 267 Q HN 0.157 nan 8.270 nan 0.000 0.448 268 L N 2.253 123.378 121.223 -0.164 0.000 2.095 268 L HA 0.156 4.499 4.340 0.006 0.000 0.204 268 L C 0.011 176.799 176.870 -0.136 0.000 1.080 268 L CA 1.615 56.368 54.840 -0.144 0.000 0.759 268 L CB 0.259 42.251 42.059 -0.111 0.000 0.914 268 L HN 0.601 nan 8.230 nan 0.000 0.439 269 L N 0.000 121.150 121.223 -0.121 0.000 2.949 269 L HA 0.000 4.343 4.340 0.006 0.000 0.249 269 L CA 0.000 54.778 54.840 -0.103 0.000 0.813 269 L CB 0.000 42.013 42.059 -0.077 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502