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 1fxv_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSSEIKIVRD EYGMPHIYAN DTWHLFYGYG YVVAQDRLFQ MEMARRSTQG DATA SEQUENCE TVAEVLGKDF VKFDKDIRRN YWPDAIRAQI AALSPEDMSI LQGYADGMNA DATA SEQUENCE WIDKVNTNPE TLLPKQFNTF GFTPKRWEPF DVAMIFVGTM ANRFSDSTSE DATA SEQUENCE IDNLALLTAL KDKYGVSQGM AVFNQLKWLV NPSAPTTIAV QESNYPLKFN DATA SEQUENCE QQNSQT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.535 174.600 -0.109 0.000 1.055 3 S CA 0.000 58.161 58.200 -0.065 0.000 1.107 3 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 4 S N 2.959 118.587 115.700 -0.120 0.000 2.419 4 S HA -0.099 4.107 4.470 -0.440 0.000 0.233 4 S C 1.709 176.054 174.600 -0.424 0.000 1.016 4 S CA 1.587 59.668 58.200 -0.198 0.000 0.974 4 S CB -0.556 62.574 63.200 -0.117 0.000 0.786 4 S HN 1.397 nan 8.310 nan 0.000 0.492 5 S N 0.251 115.795 115.700 -0.261 0.000 2.575 5 S HA 0.191 4.397 4.470 -0.440 0.000 0.215 5 S C 0.346 174.870 174.600 -0.126 0.000 0.966 5 S CA -0.447 57.639 58.200 -0.190 0.000 0.911 5 S CB -0.371 62.838 63.200 0.014 0.000 0.780 5 S HN 0.684 nan 8.310 nan 0.000 0.514 6 E N 1.088 121.199 120.200 -0.148 0.000 2.259 6 E HA 0.459 4.545 4.350 -0.440 0.000 0.281 6 E C -1.149 175.421 176.600 -0.050 0.000 1.027 6 E CA -0.525 55.832 56.400 -0.071 0.000 0.838 6 E CB 0.608 30.273 29.700 -0.058 0.000 1.066 6 E HN 0.447 nan 8.360 nan 0.000 0.401 7 I N 5.013 125.571 120.570 -0.020 0.000 2.410 7 I HA 0.261 4.167 4.170 -0.440 0.000 0.286 7 I C -0.141 175.983 176.117 0.012 0.000 1.009 7 I CA -0.729 60.572 61.300 0.002 0.000 1.111 7 I CB 1.592 39.578 38.000 -0.024 0.000 1.262 7 I HN 0.376 nan 8.210 nan 0.000 0.443 8 K N 7.567 128.008 120.400 0.067 0.000 2.183 8 K HA 0.639 4.695 4.320 -0.440 0.000 0.274 8 K C -1.170 175.526 176.600 0.159 0.000 1.009 8 K CA -0.497 55.840 56.287 0.084 0.000 0.888 8 K CB 1.283 33.809 32.500 0.044 0.000 1.078 8 K HN 0.581 nan 8.250 nan 0.000 0.459 9 I N 4.611 125.246 120.570 0.110 0.000 2.382 9 I HA 0.218 4.124 4.170 -0.440 0.000 0.285 9 I C -0.954 175.235 176.117 0.121 0.000 1.007 9 I CA -1.026 60.346 61.300 0.119 0.000 1.142 9 I CB 1.929 39.977 38.000 0.080 0.000 1.289 9 I HN 0.223 nan 8.210 nan 0.000 0.453 10 V N 6.874 126.899 119.914 0.186 0.000 2.409 10 V HA 0.457 4.313 4.120 -0.440 0.000 0.291 10 V C 0.035 176.223 176.094 0.156 0.000 1.020 10 V CA -0.665 61.723 62.300 0.146 0.000 0.848 10 V CB 1.726 33.641 31.823 0.154 0.000 0.990 10 V HN 0.648 nan 8.190 nan 0.000 0.430 11 R N 2.795 123.351 120.500 0.094 0.000 2.368 11 R HA 0.467 4.543 4.340 -0.440 0.000 0.302 11 R C -0.380 175.970 176.300 0.084 0.000 1.002 11 R CA -0.735 55.421 56.100 0.094 0.000 0.929 11 R CB 1.396 31.720 30.300 0.039 0.000 1.073 11 R HN 0.885 nan 8.270 nan 0.000 0.464 12 D N 0.882 121.354 120.400 0.121 0.000 2.440 12 D HA -0.072 4.304 4.640 -0.440 0.000 0.269 12 D C 0.506 176.834 176.300 0.047 0.000 1.249 12 D CA -0.429 53.624 54.000 0.090 0.000 1.055 12 D CB 0.391 41.277 40.800 0.144 0.000 1.104 12 D HN 0.594 nan 8.370 nan 0.000 0.561 13 E N -1.481 118.726 120.200 0.011 0.000 2.512 13 E HA -0.095 3.991 4.350 -0.440 0.000 0.195 13 E C 0.219 176.625 176.600 -0.324 0.000 1.083 13 E CA 0.284 56.605 56.400 -0.132 0.000 0.873 13 E CB -0.502 29.095 29.700 -0.171 0.000 0.897 13 E HN 0.485 nan 8.360 nan 0.000 0.514 14 Y N 0.068 120.377 120.300 0.015 0.000 2.531 14 Y HA 0.309 4.596 4.550 -0.437 0.000 0.249 14 Y C 1.583 177.485 175.900 0.004 0.000 1.168 14 Y CA 0.096 58.201 58.100 0.009 0.000 1.226 14 Y CB 1.431 39.898 38.460 0.012 0.000 1.177 14 Y HN 0.233 nan 8.280 nan 0.000 0.527 15 G N 0.814 109.662 108.800 0.080 0.000 2.184 15 G HA2 -0.365 3.331 3.960 -0.440 0.000 0.264 15 G HA3 -0.365 3.331 3.960 -0.440 0.000 0.264 15 G C 0.440 175.369 174.900 0.047 0.000 0.975 15 G CA 0.164 45.291 45.100 0.045 0.000 0.642 15 G HN 0.343 nan 8.290 nan 0.000 0.536 16 M N 2.843 122.495 119.600 0.086 0.000 2.227 16 M HA 0.327 4.543 4.480 -0.440 0.000 0.349 16 M C -1.824 174.488 176.300 0.020 0.000 1.443 16 M CA -1.492 53.828 55.300 0.033 0.000 1.110 16 M CB 0.712 33.342 32.600 0.049 0.000 1.773 16 M HN 0.070 nan 8.290 nan 0.000 0.463 17 P HA 0.197 nan 4.420 nan 0.000 0.281 17 P C -1.641 175.521 177.300 -0.230 0.000 1.252 17 P CA 0.004 63.059 63.100 -0.076 0.000 0.778 17 P CB 0.514 32.153 31.700 -0.101 0.000 0.895 18 H N 2.317 121.337 119.070 -0.082 0.000 2.505 18 H HA 0.426 4.719 4.556 -0.438 0.000 0.338 18 H C 0.083 175.285 175.328 -0.210 0.000 1.057 18 H CA -0.520 55.420 56.048 -0.179 0.000 1.202 18 H CB 1.002 30.703 29.762 -0.102 0.000 1.466 18 H HN 0.237 nan 8.280 nan 0.000 0.499 19 I N 4.058 124.444 120.570 -0.307 0.000 2.354 19 I HA 0.181 4.087 4.170 -0.440 0.000 0.292 19 I C -0.706 175.166 176.117 -0.408 0.000 0.989 19 I CA -0.764 60.395 61.300 -0.236 0.000 1.188 19 I CB 0.485 38.340 38.000 -0.242 0.000 1.342 19 I HN 0.577 nan 8.210 nan 0.000 0.457 20 Y N 4.422 124.695 120.300 -0.045 0.000 2.328 20 Y HA 0.742 5.029 4.550 -0.438 0.000 0.336 20 Y C 0.309 176.182 175.900 -0.046 0.000 0.960 20 Y CA -0.713 57.361 58.100 -0.043 0.000 1.134 20 Y CB 1.959 40.400 38.460 -0.032 0.000 1.166 20 Y HN 0.706 nan 8.280 nan 0.000 0.464 21 A N 2.327 125.182 122.820 0.059 0.000 2.612 21 A HA 0.457 4.513 4.320 -0.440 0.000 0.293 21 A C -0.357 177.240 177.584 0.021 0.000 1.075 21 A CA -0.893 51.164 52.037 0.032 0.000 0.680 21 A CB 1.190 20.217 19.000 0.045 0.000 1.279 21 A HN 0.674 nan 8.150 nan 0.000 0.411 22 N N 0.365 119.063 118.700 -0.003 0.000 2.197 22 N HA -0.010 4.466 4.740 -0.440 0.000 0.184 22 N C 0.036 175.575 175.510 0.048 0.000 1.030 22 N CA 1.823 54.875 53.050 0.004 0.000 0.851 22 N CB -0.104 38.360 38.487 -0.038 0.000 1.003 22 N HN 0.919 nan 8.380 nan 0.000 0.430 23 D N -1.306 119.153 120.400 0.098 0.000 2.442 23 D HA 0.270 4.646 4.640 -0.440 0.000 0.254 23 D C 0.810 177.260 176.300 0.249 0.000 1.069 23 D CA -0.528 53.579 54.000 0.178 0.000 1.017 23 D CB 0.544 41.478 40.800 0.222 0.000 1.172 23 D HN -0.215 nan 8.370 nan 0.000 0.561 24 T N -0.955 113.765 114.554 0.278 0.000 2.674 24 T HA -0.160 3.926 4.350 -0.440 0.000 0.265 24 T C 1.192 176.156 174.700 0.440 0.000 1.039 24 T CA 1.341 63.651 62.100 0.349 0.000 1.150 24 T CB -0.652 68.420 68.868 0.339 0.000 0.864 24 T HN 0.568 nan 8.240 nan 0.000 0.427 25 W N 1.540 122.985 121.300 0.240 0.000 2.338 25 W HA -0.186 4.211 4.660 -0.438 0.000 0.304 25 W C 2.129 178.732 176.519 0.140 0.000 1.212 25 W CA 1.487 58.943 57.345 0.185 0.000 1.264 25 W CB -0.484 29.019 29.460 0.071 0.000 1.142 25 W HN 0.444 nan 8.180 nan 0.000 0.512 26 H N -0.896 118.336 119.070 0.270 0.000 2.389 26 H HA -0.132 4.160 4.556 -0.440 0.000 0.299 26 H C 1.939 177.235 175.328 -0.054 0.000 1.081 26 H CA 1.921 57.982 56.048 0.021 0.000 1.345 26 H CB -0.710 29.103 29.762 0.084 0.000 1.393 26 H HN 0.152 nan 8.280 nan 0.000 0.520 27 L N -0.389 120.880 121.223 0.076 0.000 2.017 27 L HA -0.144 3.932 4.340 -0.440 0.000 0.208 27 L C 1.376 178.090 176.870 -0.260 0.000 1.073 27 L CA 1.695 56.446 54.840 -0.149 0.000 0.745 27 L CB -0.537 41.349 42.059 -0.287 0.000 0.894 27 L HN 0.136 nan 8.230 nan 0.000 0.432 28 F N -2.315 117.659 119.950 0.041 0.000 2.615 28 F HA -0.063 4.199 4.527 -0.442 0.000 0.297 28 F C 2.157 177.884 175.800 -0.121 0.000 1.124 28 F CA 0.802 58.828 58.000 0.044 0.000 1.451 28 F CB -0.753 38.308 39.000 0.102 0.000 1.103 28 F HN 0.145 nan 8.300 nan 0.000 0.569 29 Y N 0.859 120.994 120.300 -0.275 0.000 2.181 29 Y HA -0.099 4.187 4.550 -0.439 0.000 0.288 29 Y C 2.414 178.162 175.900 -0.255 0.000 1.146 29 Y CA 1.535 59.365 58.100 -0.449 0.000 1.164 29 Y CB -0.857 37.095 38.460 -0.846 0.000 0.982 29 Y HN 0.011 nan 8.280 nan 0.000 0.515 30 G N -1.011 107.850 108.800 0.102 0.000 2.408 30 G HA2 -0.309 3.387 3.960 -0.440 0.000 0.217 30 G HA3 -0.309 3.387 3.960 -0.440 0.000 0.217 30 G C 1.567 176.483 174.900 0.027 0.000 1.150 30 G CA 0.879 46.019 45.100 0.067 0.000 0.776 30 G HN 0.487 nan 8.290 nan 0.000 0.542 31 Y N 2.169 122.338 120.300 -0.217 0.000 2.114 31 Y HA -0.051 4.233 4.550 -0.443 0.000 0.284 31 Y C 2.761 178.369 175.900 -0.487 0.000 1.143 31 Y CA 1.208 59.133 58.100 -0.293 0.000 1.135 31 Y CB -0.906 37.422 38.460 -0.221 0.000 0.980 31 Y HN 0.132 nan 8.280 nan 0.000 0.499 32 G N -1.359 107.054 108.800 -0.646 0.000 2.432 32 G HA2 -0.341 3.355 3.960 -0.440 0.000 0.219 32 G HA3 -0.341 3.355 3.960 -0.440 0.000 0.219 32 G C 1.667 176.306 174.900 -0.436 0.000 1.135 32 G CA 0.894 45.437 45.100 -0.929 0.000 0.767 32 G HN 0.514 nan 8.290 nan 0.000 0.550 33 Y N 1.741 121.800 120.300 -0.402 0.000 2.114 33 Y HA -0.209 4.076 4.550 -0.440 0.000 0.284 33 Y C 2.985 178.704 175.900 -0.303 0.000 1.143 33 Y CA 2.174 60.105 58.100 -0.281 0.000 1.135 33 Y CB -0.440 37.923 38.460 -0.162 0.000 0.980 33 Y HN 0.117 nan 8.280 nan 0.000 0.499 34 V N -3.025 116.823 119.914 -0.109 0.000 2.626 34 V HA -0.163 3.693 4.120 -0.440 0.000 0.252 34 V C 2.064 178.015 176.094 -0.239 0.000 1.067 34 V CA 1.536 63.709 62.300 -0.211 0.000 1.081 34 V CB -1.457 30.314 31.823 -0.086 0.000 0.686 34 V HN 0.246 nan 8.190 nan 0.000 0.468 35 V N 1.195 120.992 119.914 -0.196 0.000 2.307 35 V HA -0.146 3.710 4.120 -0.440 0.000 0.245 35 V C 3.091 179.053 176.094 -0.221 0.000 1.045 35 V CA 2.223 64.417 62.300 -0.176 0.000 1.024 35 V CB -1.158 30.524 31.823 -0.235 0.000 0.651 35 V HN 0.642 nan 8.190 nan 0.000 0.449 36 A N -1.133 121.510 122.820 -0.294 0.000 2.019 36 A HA -0.246 3.810 4.320 -0.440 0.000 0.219 36 A C 2.152 179.603 177.584 -0.222 0.000 1.164 36 A CA 1.659 53.581 52.037 -0.193 0.000 0.644 36 A CB -0.355 18.574 19.000 -0.118 0.000 0.805 36 A HN 0.656 nan 8.150 nan 0.000 0.449 37 Q N -0.712 118.739 119.800 -0.580 0.000 2.096 37 Q HA -0.103 3.973 4.340 -0.440 0.000 0.197 37 Q C 1.114 176.946 176.000 -0.280 0.000 0.964 37 Q CA 1.280 56.650 55.803 -0.721 0.000 0.838 37 Q CB -0.052 28.075 28.738 -1.018 0.000 0.906 37 Q HN 0.605 nan 8.270 nan 0.000 0.444 38 D N -0.119 120.159 120.400 -0.203 0.000 2.183 38 D HA -0.011 4.365 4.640 -0.440 0.000 0.205 38 D C 1.000 177.287 176.300 -0.020 0.000 0.962 38 D CA 0.828 54.773 54.000 -0.092 0.000 0.849 38 D CB 0.383 41.138 40.800 -0.074 0.000 0.978 38 D HN 0.029 nan 8.370 nan 0.000 0.488 39 R N 0.483 120.977 120.500 -0.011 0.000 2.615 39 R HA 0.144 4.220 4.340 -0.440 0.000 0.448 39 R C 1.405 177.758 176.300 0.088 0.000 1.009 39 R CA -0.276 55.848 56.100 0.041 0.000 1.111 39 R CB -0.076 30.238 30.300 0.024 0.000 1.461 39 R HN 0.060 nan 8.270 nan 0.000 0.587 40 L N 0.705 122.011 121.223 0.137 0.000 1.997 40 L HA -0.168 3.908 4.340 -0.440 0.000 0.216 40 L C 1.822 178.909 176.870 0.363 0.000 1.074 40 L CA 1.936 56.924 54.840 0.247 0.000 0.763 40 L CB -0.645 41.618 42.059 0.339 0.000 0.890 40 L HN 0.188 nan 8.230 nan 0.000 0.434 41 F N 0.010 120.049 119.950 0.149 0.000 2.146 41 F HA -0.221 4.042 4.527 -0.439 0.000 0.298 41 F C 2.714 178.450 175.800 -0.107 0.000 1.096 41 F CA 2.057 59.944 58.000 -0.188 0.000 1.275 41 F CB -0.494 38.218 39.000 -0.480 0.000 1.008 41 F HN 0.376 nan 8.300 nan 0.000 0.480 42 Q N -0.403 119.398 119.800 0.000 0.000 2.096 42 Q HA -0.233 3.843 4.340 -0.440 0.000 0.204 42 Q C 2.057 178.031 176.000 -0.044 0.000 0.982 42 Q CA 1.924 57.690 55.803 -0.062 0.000 0.850 42 Q CB -0.111 28.644 28.738 0.029 0.000 0.901 42 Q HN 0.333 nan 8.270 nan 0.000 0.422 43 M N 0.260 119.901 119.600 0.067 0.000 2.254 43 M HA -0.102 4.114 4.480 -0.440 0.000 0.265 43 M C 1.979 178.509 176.300 0.384 0.000 1.066 43 M CA 1.305 56.728 55.300 0.205 0.000 1.123 43 M CB -0.785 31.887 32.600 0.119 0.000 1.388 43 M HN 0.240 nan 8.290 nan 0.000 0.425 44 E N 0.857 121.235 120.200 0.298 0.000 2.051 44 E HA -0.145 3.941 4.350 -0.440 0.000 0.192 44 E C 1.836 178.414 176.600 -0.036 0.000 0.991 44 E CA 1.486 58.035 56.400 0.248 0.000 0.799 44 E CB -0.057 29.836 29.700 0.321 0.000 0.748 44 E HN 0.221 nan 8.360 nan 0.000 0.449 45 M N 0.019 119.461 119.600 -0.264 0.000 2.319 45 M HA 0.123 4.339 4.480 -0.440 0.000 0.265 45 M C 2.187 178.378 176.300 -0.180 0.000 1.068 45 M CA 1.326 56.425 55.300 -0.335 0.000 1.118 45 M CB -1.145 31.105 32.600 -0.583 0.000 1.395 45 M HN 0.276 nan 8.290 nan 0.000 0.435 46 A N 0.105 122.868 122.820 -0.095 0.000 1.898 46 A HA -0.162 3.894 4.320 -0.440 0.000 0.216 46 A C 2.368 179.919 177.584 -0.055 0.000 1.181 46 A CA 1.652 53.662 52.037 -0.044 0.000 0.620 46 A CB -0.642 18.365 19.000 0.011 0.000 0.819 46 A HN 0.459 nan 8.150 nan 0.000 0.442 47 R N -0.276 120.191 120.500 -0.055 0.000 2.083 47 R HA -0.145 3.931 4.340 -0.440 0.000 0.237 47 R C 2.310 178.504 176.300 -0.177 0.000 1.137 47 R CA 1.827 57.803 56.100 -0.206 0.000 0.951 47 R CB -0.263 29.725 30.300 -0.521 0.000 0.851 47 R HN 0.500 nan 8.270 nan 0.000 0.434 48 R N -0.325 120.091 120.500 -0.140 0.000 2.115 48 R HA -0.013 4.063 4.340 -0.440 0.000 0.230 48 R C 2.398 178.689 176.300 -0.014 0.000 1.111 48 R CA 1.543 57.584 56.100 -0.099 0.000 0.976 48 R CB -0.031 30.190 30.300 -0.132 0.000 0.870 48 R HN 0.212 nan 8.270 nan 0.000 0.445 49 S N -0.003 115.700 115.700 0.004 0.000 2.368 49 S HA -0.112 4.094 4.470 -0.440 0.000 0.224 49 S C 2.031 176.664 174.600 0.054 0.000 1.029 49 S CA 1.827 60.129 58.200 0.170 0.000 0.988 49 S CB -0.194 63.068 63.200 0.103 0.000 0.838 49 S HN 0.553 nan 8.310 nan 0.000 0.462 50 T N -0.291 114.208 114.554 -0.092 0.000 3.085 50 T HA 0.117 4.203 4.350 -0.440 0.000 0.263 50 T C 1.322 175.833 174.700 -0.314 0.000 1.127 50 T CA 0.547 62.509 62.100 -0.229 0.000 1.103 50 T CB -0.120 68.590 68.868 -0.263 0.000 0.921 50 T HN 0.348 nan 8.240 nan 0.000 0.510 51 Q N 0.236 119.929 119.800 -0.179 0.000 2.246 51 Q HA 0.382 4.458 4.340 -0.440 0.000 0.222 51 Q C 1.115 177.102 176.000 -0.022 0.000 0.851 51 Q CA 0.063 55.815 55.803 -0.085 0.000 0.945 51 Q CB 0.910 29.644 28.738 -0.007 0.000 1.122 51 Q HN 0.646 nan 8.270 nan 0.000 0.508 52 G N 2.131 110.899 108.800 -0.053 0.000 2.256 52 G HA2 -0.256 3.440 3.960 -0.440 0.000 0.272 52 G HA3 -0.256 3.440 3.960 -0.440 0.000 0.272 52 G C 0.390 175.306 174.900 0.026 0.000 1.076 52 G CA 0.682 45.761 45.100 -0.036 0.000 0.882 52 G HN 0.369 nan 8.290 nan 0.000 0.497 53 T N -3.447 111.121 114.554 0.023 0.000 3.266 53 T HA 0.489 4.575 4.350 -0.440 0.000 0.278 53 T C 1.703 176.378 174.700 -0.042 0.000 1.010 53 T CA 0.593 62.687 62.100 -0.010 0.000 0.909 53 T CB 0.979 69.821 68.868 -0.043 0.000 1.122 53 T HN 0.356 nan 8.240 nan 0.000 0.536 54 V N 1.056 120.978 119.914 0.013 0.000 2.591 54 V HA 0.064 3.920 4.120 -0.440 0.000 0.249 54 V C 3.065 179.072 176.094 -0.146 0.000 1.053 54 V CA 1.631 63.854 62.300 -0.129 0.000 1.068 54 V CB -1.009 30.709 31.823 -0.173 0.000 0.689 54 V HN 0.705 nan 8.190 nan 0.000 0.462 55 A N -0.325 122.515 122.820 0.032 0.000 2.019 55 A HA -0.239 3.817 4.320 -0.440 0.000 0.219 55 A C 2.135 179.708 177.584 -0.019 0.000 1.164 55 A CA 1.694 53.773 52.037 0.069 0.000 0.644 55 A CB -0.456 18.623 19.000 0.131 0.000 0.805 55 A HN 0.598 nan 8.150 nan 0.000 0.449 56 E N -0.636 119.528 120.200 -0.060 0.000 2.147 56 E HA -0.201 3.885 4.350 -0.440 0.000 0.199 56 E C 1.870 178.379 176.600 -0.152 0.000 1.005 56 E CA 2.020 58.364 56.400 -0.092 0.000 0.810 56 E CB -0.184 29.451 29.700 -0.107 0.000 0.736 56 E HN 0.722 nan 8.360 nan 0.000 0.460 57 V N -3.045 116.718 119.914 -0.252 0.000 3.570 57 V HA 0.133 3.989 4.120 -0.440 0.000 0.257 57 V C 1.544 177.534 176.094 -0.174 0.000 1.272 57 V CA 0.226 62.325 62.300 -0.336 0.000 1.079 57 V CB 0.118 31.431 31.823 -0.849 0.000 0.829 57 V HN 0.098 nan 8.190 nan 0.000 0.454 58 L N 1.227 122.351 121.223 -0.164 0.000 2.638 58 L HA 0.689 4.766 4.340 -0.440 0.000 0.232 58 L C 1.312 178.234 176.870 0.087 0.000 1.099 58 L CA 0.676 55.471 54.840 -0.075 0.000 0.883 58 L CB 0.043 41.864 42.059 -0.395 0.000 1.136 58 L HN 0.656 nan 8.230 nan 0.000 0.492 59 G N 1.746 110.593 108.800 0.079 0.000 2.627 59 G HA2 -0.287 3.409 3.960 -0.440 0.000 0.214 59 G HA3 -0.287 3.409 3.960 -0.440 0.000 0.214 59 G C 0.570 175.575 174.900 0.175 0.000 1.331 59 G CA 0.065 45.233 45.100 0.114 0.000 0.891 59 G HN 0.297 nan 8.290 nan 0.000 0.539 60 K N -0.735 119.734 120.400 0.115 0.000 2.113 60 K HA -0.142 3.914 4.320 -0.440 0.000 0.208 60 K C 1.395 178.040 176.600 0.076 0.000 1.047 60 K CA 2.286 58.624 56.287 0.085 0.000 0.928 60 K CB -0.224 32.304 32.500 0.047 0.000 0.716 60 K HN 0.375 nan 8.250 nan 0.000 0.446 61 D N 0.101 120.537 120.400 0.060 0.000 2.350 61 D HA -0.090 4.286 4.640 -0.440 0.000 0.216 61 D C 0.703 176.829 176.300 -0.290 0.000 0.968 61 D CA 0.883 54.810 54.000 -0.121 0.000 0.894 61 D CB -0.053 40.620 40.800 -0.212 0.000 0.909 61 D HN 0.311 nan 8.370 nan 0.000 0.520 62 F N -0.450 119.524 119.950 0.040 0.000 2.639 62 F HA 0.102 4.363 4.527 -0.444 0.000 0.302 62 F C 1.913 177.801 175.800 0.146 0.000 1.097 62 F CA -0.215 57.839 58.000 0.089 0.000 1.294 62 F CB 0.217 39.243 39.000 0.043 0.000 1.027 62 F HN -0.231 nan 8.300 nan 0.000 0.550 63 V N 0.577 120.608 119.914 0.195 0.000 2.307 63 V HA -0.313 3.543 4.120 -0.440 0.000 0.245 63 V C 2.630 178.792 176.094 0.113 0.000 1.045 63 V CA 2.137 64.518 62.300 0.136 0.000 1.024 63 V CB -0.406 31.464 31.823 0.078 0.000 0.651 63 V HN 0.329 nan 8.190 nan 0.000 0.449 64 K N -0.266 120.187 120.400 0.088 0.000 2.044 64 K HA -0.273 3.783 4.320 -0.440 0.000 0.210 64 K C 2.172 178.830 176.600 0.096 0.000 1.049 64 K CA 2.274 58.601 56.287 0.066 0.000 0.927 64 K CB -0.441 32.084 32.500 0.042 0.000 0.713 64 K HN 0.364 nan 8.250 nan 0.000 0.443 65 F N 2.411 122.374 119.950 0.021 0.000 2.069 65 F HA -0.264 3.995 4.527 -0.447 0.000 0.298 65 F C 1.738 177.575 175.800 0.062 0.000 1.113 65 F CA 2.134 60.166 58.000 0.053 0.000 1.214 65 F CB -0.414 38.660 39.000 0.123 0.000 0.978 65 F HN 0.158 nan 8.300 nan 0.000 0.474 66 D N 0.482 120.941 120.400 0.099 0.000 2.104 66 D HA -0.180 4.197 4.640 -0.440 0.000 0.194 66 D C 2.263 178.504 176.300 -0.098 0.000 0.994 66 D CA 1.465 55.446 54.000 -0.031 0.000 0.830 66 D CB -0.368 40.495 40.800 0.105 0.000 0.959 66 D HN 0.346 nan 8.370 nan 0.000 0.452 67 K N 0.172 120.550 120.400 -0.036 0.000 2.063 67 K HA -0.188 3.868 4.320 -0.440 0.000 0.208 67 K C 1.772 178.333 176.600 -0.065 0.000 1.048 67 K CA 1.433 57.700 56.287 -0.034 0.000 0.928 67 K CB -0.143 32.352 32.500 -0.007 0.000 0.713 67 K HN 0.081 nan 8.250 nan 0.000 0.442 68 D N 0.633 120.966 120.400 -0.110 0.000 2.117 68 D HA -0.139 4.237 4.640 -0.440 0.000 0.198 68 D C 1.775 177.982 176.300 -0.156 0.000 0.982 68 D CA 0.839 54.768 54.000 -0.117 0.000 0.828 68 D CB 0.140 40.865 40.800 -0.124 0.000 0.967 68 D HN -0.021 nan 8.370 nan 0.000 0.464 69 I N 0.744 121.132 120.570 -0.304 0.000 2.163 69 I HA -0.208 3.698 4.170 -0.440 0.000 0.243 69 I C 2.364 178.465 176.117 -0.025 0.000 1.085 69 I CA 1.317 62.451 61.300 -0.276 0.000 1.347 69 I CB -0.915 36.819 38.000 -0.444 0.000 1.044 69 I HN 0.174 nan 8.210 nan 0.000 0.408 70 R N 0.213 120.728 120.500 0.024 0.000 2.115 70 R HA -0.060 4.016 4.340 -0.440 0.000 0.230 70 R C 2.190 178.557 176.300 0.111 0.000 1.111 70 R CA 0.648 56.839 56.100 0.151 0.000 0.976 70 R CB -0.228 30.096 30.300 0.040 0.000 0.870 70 R HN 0.396 nan 8.270 nan 0.000 0.445 71 R N 0.318 120.854 120.500 0.060 0.000 2.280 71 R HA -0.026 4.050 4.340 -0.440 0.000 0.207 71 R C 1.429 177.796 176.300 0.113 0.000 1.043 71 R CA 0.638 56.780 56.100 0.070 0.000 1.006 71 R CB -0.217 30.105 30.300 0.037 0.000 0.885 71 R HN 0.360 nan 8.270 nan 0.000 0.467 72 N N -0.189 118.594 118.700 0.139 0.000 2.280 72 N HA -0.035 4.441 4.740 -0.440 0.000 0.192 72 N C -0.730 174.935 175.510 0.258 0.000 1.109 72 N CA 0.011 53.144 53.050 0.138 0.000 0.855 72 N CB 0.508 39.024 38.487 0.048 0.000 0.974 72 N HN 0.059 nan 8.380 nan 0.000 0.482 73 Y N -2.562 117.777 120.300 0.066 0.000 2.728 73 Y HA 0.487 4.776 4.550 -0.435 0.000 0.330 73 Y C -2.118 173.917 175.900 0.225 0.000 1.234 73 Y CA -1.790 56.383 58.100 0.121 0.000 1.070 73 Y CB 0.337 38.830 38.460 0.055 0.000 1.300 73 Y HN -0.117 nan 8.280 nan 0.000 0.467 74 W N 5.559 126.660 121.300 -0.332 0.000 2.516 74 W HA 0.308 4.702 4.660 -0.443 0.000 0.293 74 W C -2.241 174.063 176.519 -0.360 0.000 1.006 74 W CA -2.155 54.968 57.345 -0.369 0.000 1.483 74 W CB 2.040 31.419 29.460 -0.136 0.000 1.316 74 W HN 0.569 nan 8.180 nan 0.000 0.411 75 P HA -0.252 nan 4.420 nan 0.000 0.217 75 P C 0.944 178.190 177.300 -0.090 0.000 1.151 75 P CA 1.761 64.715 63.100 -0.244 0.000 0.849 75 P CB 0.451 31.944 31.700 -0.345 0.000 0.787 76 D N 0.108 120.369 120.400 -0.232 0.000 2.144 76 D HA -0.103 4.273 4.640 -0.440 0.000 0.199 76 D C 2.193 178.574 176.300 0.134 0.000 0.984 76 D CA 1.615 55.586 54.000 -0.048 0.000 0.834 76 D CB -0.823 39.974 40.800 -0.005 0.000 0.955 76 D HN 0.167 nan 8.370 nan 0.000 0.465 77 A N 0.697 123.683 122.820 0.277 0.000 1.930 77 A HA -0.124 3.932 4.320 -0.440 0.000 0.217 77 A C 2.132 179.832 177.584 0.194 0.000 1.175 77 A CA 0.739 52.923 52.037 0.244 0.000 0.627 77 A CB -0.378 18.789 19.000 0.278 0.000 0.815 77 A HN 0.113 nan 8.150 nan 0.000 0.443 78 I N -0.234 120.479 120.570 0.238 0.000 2.202 78 I HA -0.175 3.731 4.170 -0.440 0.000 0.242 78 I C 2.526 178.794 176.117 0.251 0.000 1.091 78 I CA 1.353 62.813 61.300 0.268 0.000 1.368 78 I CB -1.274 36.968 38.000 0.403 0.000 1.058 78 I HN 0.361 nan 8.210 nan 0.000 0.410 79 R N 0.764 121.406 120.500 0.237 0.000 2.096 79 R HA -0.096 3.980 4.340 -0.440 0.000 0.235 79 R C 2.354 178.713 176.300 0.099 0.000 1.127 79 R CA 1.411 57.600 56.100 0.148 0.000 0.968 79 R CB -0.354 29.944 30.300 -0.004 0.000 0.861 79 R HN 0.350 nan 8.270 nan 0.000 0.440 80 A N 1.265 124.141 122.820 0.093 0.000 1.933 80 A HA -0.203 3.853 4.320 -0.440 0.000 0.218 80 A C 2.024 179.652 177.584 0.072 0.000 1.175 80 A CA 1.164 53.245 52.037 0.074 0.000 0.628 80 A CB -0.296 18.751 19.000 0.077 0.000 0.814 80 A HN 0.333 nan 8.150 nan 0.000 0.444 81 Q N -0.523 119.329 119.800 0.088 0.000 2.119 81 Q HA -0.057 4.019 4.340 -0.440 0.000 0.201 81 Q C 2.004 178.042 176.000 0.063 0.000 0.972 81 Q CA 1.360 57.206 55.803 0.072 0.000 0.847 81 Q CB -0.310 28.476 28.738 0.080 0.000 0.903 81 Q HN 0.732 nan 8.270 nan 0.000 0.433 82 I N 0.841 121.460 120.570 0.082 0.000 2.226 82 I HA -0.249 3.657 4.170 -0.440 0.000 0.245 82 I C 2.380 178.532 176.117 0.059 0.000 1.100 82 I CA 0.933 62.277 61.300 0.073 0.000 1.374 82 I CB -0.379 37.688 38.000 0.112 0.000 1.057 82 I HN 0.145 nan 8.210 nan 0.000 0.413 83 A N 0.584 123.439 122.820 0.058 0.000 2.019 83 A HA -0.045 4.011 4.320 -0.440 0.000 0.219 83 A C 2.384 179.991 177.584 0.038 0.000 1.164 83 A CA 1.627 53.691 52.037 0.045 0.000 0.644 83 A CB -0.539 18.484 19.000 0.039 0.000 0.805 83 A HN 0.441 nan 8.150 nan 0.000 0.449 84 A N -0.687 122.155 122.820 0.038 0.000 2.178 84 A HA 0.403 4.459 4.320 -0.440 0.000 0.211 84 A C 0.912 178.513 177.584 0.028 0.000 1.157 84 A CA -0.247 51.808 52.037 0.031 0.000 0.780 84 A CB -0.347 18.672 19.000 0.032 0.000 0.828 84 A HN 0.432 nan 8.150 nan 0.000 0.476 85 L N 1.774 123.014 121.223 0.028 0.000 2.485 85 L HA 0.088 4.164 4.340 -0.440 0.000 0.275 85 L C 1.199 178.084 176.870 0.025 0.000 1.207 85 L CA -0.253 54.600 54.840 0.022 0.000 0.855 85 L CB 0.427 42.497 42.059 0.018 0.000 1.114 85 L HN 0.464 nan 8.230 nan 0.000 0.485 86 S N 2.190 117.904 115.700 0.023 0.000 2.580 86 S HA 0.132 4.338 4.470 -0.440 0.000 0.266 86 S C -1.787 172.835 174.600 0.036 0.000 1.354 86 S CA -1.055 57.162 58.200 0.028 0.000 1.008 86 S CB 0.713 63.930 63.200 0.027 0.000 0.898 86 S HN 0.440 nan 8.310 nan 0.000 0.555 87 P HA -0.096 nan 4.420 nan 0.000 0.216 87 P C 1.435 178.775 177.300 0.068 0.000 1.150 87 P CA 1.224 64.354 63.100 0.049 0.000 0.837 87 P CB 0.062 31.787 31.700 0.041 0.000 0.786 88 E N -0.207 120.031 120.200 0.064 0.000 2.028 88 E HA -0.172 3.914 4.350 -0.440 0.000 0.191 88 E C 1.652 178.293 176.600 0.069 0.000 0.988 88 E CA 1.496 57.944 56.400 0.080 0.000 0.799 88 E CB -0.916 28.825 29.700 0.068 0.000 0.755 88 E HN 0.127 nan 8.360 nan 0.000 0.447 89 D N -0.486 119.935 120.400 0.035 0.000 2.144 89 D HA -0.152 4.225 4.640 -0.440 0.000 0.200 89 D C 1.846 178.141 176.300 -0.008 0.000 0.978 89 D CA 1.019 55.016 54.000 -0.004 0.000 0.833 89 D CB -0.287 40.504 40.800 -0.015 0.000 0.961 89 D HN 0.212 nan 8.370 nan 0.000 0.470 90 M N 0.695 120.313 119.600 0.031 0.000 2.159 90 M HA -0.088 4.128 4.480 -0.440 0.000 0.263 90 M C 1.934 178.293 176.300 0.099 0.000 1.063 90 M CA 1.200 56.531 55.300 0.053 0.000 1.110 90 M CB -0.331 32.309 32.600 0.067 0.000 1.374 90 M HN -0.245 nan 8.290 nan 0.000 0.411 91 S N 0.410 116.194 115.700 0.141 0.000 2.400 91 S HA -0.096 4.110 4.470 -0.440 0.000 0.232 91 S C 1.839 176.567 174.600 0.212 0.000 1.025 91 S CA 1.470 59.832 58.200 0.270 0.000 0.993 91 S CB -0.610 62.768 63.200 0.296 0.000 0.808 91 S HN 0.577 nan 8.310 nan 0.000 0.478 92 I N 1.180 121.758 120.570 0.013 0.000 2.099 92 I HA -0.224 3.682 4.170 -0.440 0.000 0.239 92 I C 2.088 178.081 176.117 -0.206 0.000 1.066 92 I CA 1.375 62.478 61.300 -0.328 0.000 1.324 92 I CB -0.438 37.204 38.000 -0.596 0.000 1.037 92 I HN 0.257 nan 8.210 nan 0.000 0.401 93 L N -0.160 120.989 121.223 -0.124 0.000 2.056 93 L HA -0.215 3.861 4.340 -0.440 0.000 0.207 93 L C 2.640 179.556 176.870 0.076 0.000 1.078 93 L CA 1.132 55.932 54.840 -0.065 0.000 0.749 93 L CB -0.537 41.488 42.059 -0.056 0.000 0.901 93 L HN 0.276 nan 8.230 nan 0.000 0.433 94 Q N 0.398 120.287 119.800 0.148 0.000 2.046 94 Q HA -0.107 3.969 4.340 -0.440 0.000 0.200 94 Q C 2.137 178.278 176.000 0.235 0.000 0.975 94 Q CA 1.898 57.853 55.803 0.254 0.000 0.836 94 Q CB -0.469 28.481 28.738 0.353 0.000 0.896 94 Q HN 0.376 nan 8.270 nan 0.000 0.428 95 G N -0.738 108.122 108.800 0.100 0.000 2.418 95 G HA2 -0.314 3.382 3.960 -0.440 0.000 0.217 95 G HA3 -0.314 3.382 3.960 -0.440 0.000 0.217 95 G C 1.256 176.044 174.900 -0.186 0.000 1.158 95 G CA 0.891 45.719 45.100 -0.453 0.000 0.771 95 G HN 0.468 nan 8.290 nan 0.000 0.545 96 Y N 2.029 122.269 120.300 -0.101 0.000 2.128 96 Y HA -0.076 4.211 4.550 -0.439 0.000 0.284 96 Y C 2.968 178.754 175.900 -0.189 0.000 1.154 96 Y CA 1.469 59.493 58.100 -0.127 0.000 1.149 96 Y CB -0.496 37.874 38.460 -0.150 0.000 0.976 96 Y HN 0.250 nan 8.280 nan 0.000 0.505 97 A N -0.114 122.821 122.820 0.192 0.000 1.902 97 A HA -0.185 3.871 4.320 -0.440 0.000 0.217 97 A C 1.962 179.563 177.584 0.028 0.000 1.181 97 A CA 1.958 54.091 52.037 0.159 0.000 0.623 97 A CB -0.795 18.339 19.000 0.223 0.000 0.818 97 A HN 0.532 nan 8.150 nan 0.000 0.443 98 D N -0.276 120.117 120.400 -0.012 0.000 2.144 98 D HA -0.073 4.303 4.640 -0.440 0.000 0.200 98 D C 2.057 178.060 176.300 -0.494 0.000 0.978 98 D CA 1.357 55.321 54.000 -0.059 0.000 0.833 98 D CB -0.673 40.247 40.800 0.201 0.000 0.961 98 D HN 0.444 nan 8.370 nan 0.000 0.470 99 G N 0.885 109.207 108.800 -0.796 0.000 2.421 99 G HA2 -0.248 3.448 3.960 -0.440 0.000 0.216 99 G HA3 -0.248 3.448 3.960 -0.440 0.000 0.216 99 G C 1.695 176.333 174.900 -0.438 0.000 1.171 99 G CA 0.635 45.097 45.100 -1.062 0.000 0.775 99 G HN 0.190 nan 8.290 nan 0.000 0.543 100 M N 0.731 120.118 119.600 -0.355 0.000 2.080 100 M HA -0.095 4.121 4.480 -0.440 0.000 0.260 100 M C 2.439 178.670 176.300 -0.115 0.000 1.068 100 M CA 1.346 56.479 55.300 -0.277 0.000 1.109 100 M CB -0.519 31.793 32.600 -0.481 0.000 1.342 100 M HN 0.120 nan 8.290 nan 0.000 0.405 101 N N 0.935 119.590 118.700 -0.075 0.000 2.149 101 N HA -0.104 4.372 4.740 -0.440 0.000 0.188 101 N C 1.724 177.251 175.510 0.029 0.000 1.019 101 N CA 1.703 54.764 53.050 0.020 0.000 0.857 101 N CB -0.569 37.960 38.487 0.070 0.000 0.997 101 N HN 0.373 nan 8.380 nan 0.000 0.426 102 A N 0.427 123.262 122.820 0.024 0.000 1.940 102 A HA -0.165 3.891 4.320 -0.440 0.000 0.219 102 A C 2.065 179.789 177.584 0.234 0.000 1.176 102 A CA 1.083 53.220 52.037 0.167 0.000 0.631 102 A CB -0.901 18.234 19.000 0.225 0.000 0.814 102 A HN 0.583 nan 8.150 nan 0.000 0.446 103 W N 0.078 121.361 121.300 -0.028 0.000 2.494 103 W HA -0.027 4.370 4.660 -0.440 0.000 0.286 103 W C 1.702 178.141 176.519 -0.134 0.000 1.218 103 W CA 1.040 58.270 57.345 -0.192 0.000 1.313 103 W CB -0.055 29.100 29.460 -0.509 0.000 1.105 103 W HN 0.299 nan 8.180 nan 0.000 0.561 104 I N 1.055 121.551 120.570 -0.122 0.000 2.286 104 I HA -0.332 3.574 4.170 -0.440 0.000 0.248 104 I C 1.988 177.974 176.117 -0.218 0.000 1.115 104 I CA 1.577 62.773 61.300 -0.174 0.000 1.392 104 I CB -0.573 37.409 38.000 -0.030 0.000 1.065 104 I HN -0.167 nan 8.210 nan 0.000 0.418 105 D N 1.113 121.427 120.400 -0.143 0.000 2.117 105 D HA -0.166 4.210 4.640 -0.440 0.000 0.197 105 D C 2.155 178.328 176.300 -0.213 0.000 0.987 105 D CA 1.261 55.187 54.000 -0.123 0.000 0.829 105 D CB -0.194 40.583 40.800 -0.038 0.000 0.961 105 D HN 0.326 nan 8.370 nan 0.000 0.460 106 K N 0.369 120.571 120.400 -0.330 0.000 2.147 106 K HA -0.050 4.006 4.320 -0.440 0.000 0.205 106 K C 2.160 178.422 176.600 -0.564 0.000 1.049 106 K CA 0.435 56.448 56.287 -0.456 0.000 0.936 106 K CB 0.075 32.192 32.500 -0.638 0.000 0.722 106 K HN 0.008 nan 8.250 nan 0.000 0.446 107 V N 2.122 121.625 119.914 -0.685 0.000 2.358 107 V HA -0.199 3.657 4.120 -0.440 0.000 0.246 107 V C 1.504 177.414 176.094 -0.306 0.000 1.047 107 V CA 1.575 63.567 62.300 -0.514 0.000 1.035 107 V CB -0.401 31.140 31.823 -0.469 0.000 0.658 107 V HN 0.338 nan 8.190 nan 0.000 0.452 108 N N -0.293 118.250 118.700 -0.263 0.000 2.515 108 N HA -0.048 4.428 4.740 -0.440 0.000 0.185 108 N C 1.631 177.058 175.510 -0.138 0.000 1.109 108 N CA 1.030 53.971 53.050 -0.181 0.000 0.903 108 N CB 0.205 38.603 38.487 -0.149 0.000 0.969 108 N HN 0.454 nan 8.380 nan 0.000 0.450 109 T N -0.188 114.272 114.554 -0.155 0.000 3.031 109 T HA 0.128 4.214 4.350 -0.440 0.000 0.254 109 T C 0.740 175.378 174.700 -0.102 0.000 1.060 109 T CA 0.415 62.447 62.100 -0.112 0.000 1.135 109 T CB 0.366 69.170 68.868 -0.107 0.000 0.896 109 T HN 0.143 nan 8.240 nan 0.000 0.472 110 N N 1.399 120.019 118.700 -0.133 0.000 2.696 110 N HA 0.176 4.652 4.740 -0.440 0.000 0.308 110 N C -2.173 173.276 175.510 -0.101 0.000 1.915 110 N CA -1.054 51.936 53.050 -0.101 0.000 0.906 110 N CB 1.591 40.020 38.487 -0.096 0.000 1.284 110 N HN 0.261 nan 8.380 nan 0.000 0.488 111 P HA -0.157 nan 4.420 nan 0.000 0.218 111 P C 0.573 177.847 177.300 -0.044 0.000 1.148 111 P CA 1.413 64.463 63.100 -0.083 0.000 0.822 111 P CB 0.400 32.052 31.700 -0.079 0.000 0.784 112 E N 0.114 120.294 120.200 -0.033 0.000 2.409 112 E HA -0.093 3.993 4.350 -0.440 0.000 0.198 112 E C 1.650 178.246 176.600 -0.007 0.000 1.024 112 E CA 1.664 58.055 56.400 -0.015 0.000 0.861 112 E CB -1.453 28.239 29.700 -0.012 0.000 0.788 112 E HN 0.447 nan 8.360 nan 0.000 0.521 113 T N -3.262 111.286 114.554 -0.011 0.000 2.980 113 T HA 0.244 4.330 4.350 -0.440 0.000 0.252 113 T C 1.416 176.129 174.700 0.021 0.000 0.962 113 T CA -0.271 61.833 62.100 0.007 0.000 0.932 113 T CB -0.228 68.646 68.868 0.009 0.000 1.188 113 T HN 0.143 nan 8.240 nan 0.000 0.500 114 L N 0.262 121.482 121.223 -0.005 0.000 2.701 114 L HA 0.524 4.600 4.340 -0.440 0.000 0.238 114 L C 0.295 177.179 176.870 0.023 0.000 1.106 114 L CA -0.350 54.501 54.840 0.018 0.000 0.898 114 L CB 0.352 42.352 42.059 -0.098 0.000 1.188 114 L HN 0.198 nan 8.230 nan 0.000 0.508 115 L N 2.825 124.043 121.223 -0.008 0.000 2.361 115 L HA 0.326 4.402 4.340 -0.440 0.000 0.278 115 L C -2.111 174.821 176.870 0.102 0.000 1.113 115 L CA -1.349 53.496 54.840 0.008 0.000 0.849 115 L CB 0.101 42.142 42.059 -0.030 0.000 1.155 115 L HN -0.206 nan 8.230 nan 0.000 0.452 116 P HA -0.020 nan 4.420 nan 0.000 0.262 116 P C 0.260 177.621 177.300 0.103 0.000 1.182 116 P CA 0.078 63.292 63.100 0.189 0.000 0.761 116 P CB 0.515 32.403 31.700 0.314 0.000 0.795 117 K N 2.860 123.261 120.400 0.002 0.000 2.089 117 K HA -0.304 3.752 4.320 -0.440 0.000 0.210 117 K C 1.475 178.006 176.600 -0.115 0.000 1.048 117 K CA 1.843 58.108 56.287 -0.036 0.000 0.926 117 K CB -0.035 32.439 32.500 -0.044 0.000 0.714 117 K HN 0.369 nan 8.250 nan 0.000 0.448 118 Q N -0.265 119.325 119.800 -0.351 0.000 2.152 118 Q HA -0.155 3.921 4.340 -0.440 0.000 0.206 118 Q C 1.822 177.520 176.000 -0.503 0.000 0.985 118 Q CA 2.000 57.384 55.803 -0.699 0.000 0.863 118 Q CB -0.286 27.250 28.738 -2.004 0.000 0.904 118 Q HN 0.300 nan 8.270 nan 0.000 0.422 119 F N 0.440 120.213 119.950 -0.296 0.000 2.102 119 F HA -0.198 4.066 4.527 -0.439 0.000 0.298 119 F C 2.109 177.886 175.800 -0.038 0.000 1.105 119 F CA 1.415 59.308 58.000 -0.179 0.000 1.239 119 F CB -0.671 38.194 39.000 -0.225 0.000 0.991 119 F HN 0.172 nan 8.300 nan 0.000 0.474 120 N N -0.298 118.490 118.700 0.146 0.000 2.069 120 N HA -0.173 4.303 4.740 -0.440 0.000 0.191 120 N C 1.644 177.217 175.510 0.105 0.000 1.031 120 N CA 2.230 55.344 53.050 0.106 0.000 0.852 120 N CB -0.448 38.073 38.487 0.056 0.000 1.018 120 N HN 0.129 nan 8.380 nan 0.000 0.423 121 T N -0.750 113.850 114.554 0.076 0.000 2.746 121 T HA -0.067 4.019 4.350 -0.440 0.000 0.267 121 T C 1.012 175.718 174.700 0.010 0.000 1.039 121 T CA 1.124 63.230 62.100 0.011 0.000 1.142 121 T CB -0.392 68.449 68.868 -0.045 0.000 0.866 121 T HN 0.211 nan 8.240 nan 0.000 0.444 122 F N 0.864 120.867 119.950 0.088 0.000 2.797 122 F HA 0.378 4.642 4.527 -0.439 0.000 0.302 122 F C 1.792 177.810 175.800 0.363 0.000 1.130 122 F CA -0.217 57.928 58.000 0.243 0.000 1.387 122 F CB -0.435 38.825 39.000 0.433 0.000 1.107 122 F HN 0.285 nan 8.300 nan 0.000 0.577 123 G N 0.956 110.015 108.800 0.431 0.000 2.212 123 G HA2 -0.269 3.427 3.960 -0.440 0.000 0.255 123 G HA3 -0.269 3.427 3.960 -0.440 0.000 0.255 123 G C -0.181 175.018 174.900 0.497 0.000 1.062 123 G CA 0.335 45.644 45.100 0.349 0.000 0.815 123 G HN 0.445 nan 8.290 nan 0.000 0.497 124 F N -2.065 118.038 119.950 0.255 0.000 2.831 124 F HA 0.866 5.128 4.527 -0.442 0.000 0.318 124 F C -0.331 175.650 175.800 0.302 0.000 1.174 124 F CA -0.961 57.181 58.000 0.236 0.000 0.918 124 F CB 0.808 39.940 39.000 0.220 0.000 1.364 124 F HN 0.669 nan 8.300 nan 0.000 0.475 125 T N -0.582 114.005 114.554 0.056 0.000 2.916 125 T HA 0.771 4.857 4.350 -0.440 0.000 0.292 125 T C -3.149 171.383 174.700 -0.280 0.000 1.055 125 T CA -2.076 59.869 62.100 -0.259 0.000 1.009 125 T CB 2.095 70.874 68.868 -0.149 0.000 1.118 125 T HN 0.713 nan 8.240 nan 0.000 0.497 126 P HA 0.360 nan 4.420 nan 0.000 0.275 126 P C -0.835 176.425 177.300 -0.067 0.000 1.228 126 P CA -0.521 62.403 63.100 -0.294 0.000 0.786 126 P CB 0.996 32.390 31.700 -0.511 0.000 0.927 127 K N 1.775 122.213 120.400 0.064 0.000 2.280 127 K HA 0.469 4.525 4.320 -0.440 0.000 0.234 127 K C 0.505 177.199 176.600 0.156 0.000 1.028 127 K CA -0.962 55.366 56.287 0.068 0.000 0.882 127 K CB 1.469 33.997 32.500 0.047 0.000 1.194 127 K HN 0.352 nan 8.250 nan 0.000 0.458 128 R N 0.130 120.717 120.500 0.144 0.000 2.615 128 R HA 0.149 4.225 4.340 -0.440 0.000 0.270 128 R C -0.707 175.762 176.300 0.281 0.000 1.081 128 R CA -0.131 56.115 56.100 0.244 0.000 1.154 128 R CB 0.357 30.749 30.300 0.154 0.000 1.063 128 R HN 0.387 nan 8.270 nan 0.000 0.519 129 W N 0.973 122.305 121.300 0.053 0.000 2.578 129 W HA 0.290 4.683 4.660 -0.445 0.000 0.346 129 W C 0.178 176.745 176.519 0.081 0.000 1.075 129 W CA -0.666 56.720 57.345 0.069 0.000 1.233 129 W CB 0.844 30.344 29.460 0.068 0.000 1.358 129 W HN 0.569 nan 8.180 nan 0.000 0.574 130 E N 0.976 121.348 120.200 0.286 0.000 2.339 130 E HA 0.512 4.598 4.350 -0.440 0.000 0.262 130 E C -2.249 174.492 176.600 0.236 0.000 0.934 130 E CA -1.964 54.574 56.400 0.230 0.000 0.802 130 E CB 2.241 32.045 29.700 0.174 0.000 1.275 130 E HN -0.050 nan 8.360 nan 0.000 0.427 131 P HA -0.167 nan 4.420 nan 0.000 0.217 131 P C 0.916 178.301 177.300 0.141 0.000 1.151 131 P CA 1.101 64.287 63.100 0.143 0.000 0.849 131 P CB -0.065 31.711 31.700 0.127 0.000 0.787 132 F N 1.044 121.019 119.950 0.042 0.000 2.095 132 F HA -0.218 4.048 4.527 -0.435 0.000 0.298 132 F C 1.734 177.544 175.800 0.016 0.000 1.104 132 F CA 1.750 59.765 58.000 0.025 0.000 1.232 132 F CB -0.725 38.282 39.000 0.013 0.000 0.987 132 F HN -0.128 nan 8.300 nan 0.000 0.475 133 D N 0.151 120.565 120.400 0.024 0.000 2.097 133 D HA -0.164 4.212 4.640 -0.440 0.000 0.195 133 D C 2.541 178.831 176.300 -0.017 0.000 0.989 133 D CA 1.892 55.819 54.000 -0.120 0.000 0.827 133 D CB -0.703 40.008 40.800 -0.148 0.000 0.966 133 D HN 0.279 nan 8.370 nan 0.000 0.456 134 V N 1.948 121.935 119.914 0.122 0.000 2.287 134 V HA -0.257 3.600 4.120 -0.440 0.000 0.248 134 V C 2.671 178.670 176.094 -0.158 0.000 1.053 134 V CA 1.912 64.190 62.300 -0.038 0.000 1.027 134 V CB -0.937 30.754 31.823 -0.219 0.000 0.646 134 V HN 0.177 nan 8.190 nan 0.000 0.447 135 A N -0.676 122.045 122.820 -0.164 0.000 1.933 135 A HA -0.203 3.853 4.320 -0.440 0.000 0.218 135 A C 2.183 179.670 177.584 -0.162 0.000 1.175 135 A CA 1.990 53.935 52.037 -0.153 0.000 0.628 135 A CB -0.460 18.465 19.000 -0.126 0.000 0.814 135 A HN 0.408 nan 8.150 nan 0.000 0.444 136 M N -0.360 119.036 119.600 -0.339 0.000 2.394 136 M HA 0.016 4.232 4.480 -0.440 0.000 0.264 136 M C 1.859 178.007 176.300 -0.253 0.000 1.073 136 M CA 0.621 55.687 55.300 -0.390 0.000 1.111 136 M CB -0.986 31.227 32.600 -0.645 0.000 1.401 136 M HN 0.302 nan 8.290 nan 0.000 0.448 137 I N -0.481 119.999 120.570 -0.150 0.000 2.127 137 I HA -0.316 3.590 4.170 -0.440 0.000 0.241 137 I C 2.406 178.465 176.117 -0.097 0.000 1.075 137 I CA 1.618 62.868 61.300 -0.083 0.000 1.334 137 I CB -1.392 36.612 38.000 0.007 0.000 1.040 137 I HN 0.186 nan 8.210 nan 0.000 0.405 138 F N 1.529 121.362 119.950 -0.195 0.000 2.113 138 F HA -0.172 4.100 4.527 -0.425 0.000 0.297 138 F C 2.458 178.140 175.800 -0.196 0.000 1.103 138 F CA 1.502 59.395 58.000 -0.178 0.000 1.248 138 F CB -0.422 38.483 39.000 -0.158 0.000 0.999 138 F HN -0.189 nan 8.300 nan 0.000 0.475 139 V N 0.324 120.144 119.914 -0.156 0.000 2.407 139 V HA -0.212 3.644 4.120 -0.440 0.000 0.248 139 V C 2.628 178.504 176.094 -0.362 0.000 1.055 139 V CA 1.940 64.094 62.300 -0.243 0.000 1.049 139 V CB -1.577 30.181 31.823 -0.108 0.000 0.662 139 V HN 0.556 nan 8.190 nan 0.000 0.455 140 G N -0.454 108.124 108.800 -0.370 0.000 2.623 140 G HA2 -0.103 3.593 3.960 -0.440 0.000 0.214 140 G HA3 -0.103 3.593 3.960 -0.440 0.000 0.214 140 G C 1.462 176.108 174.900 -0.424 0.000 1.138 140 G CA 1.199 46.066 45.100 -0.387 0.000 0.794 140 G HN 0.593 nan 8.290 nan 0.000 0.535 141 T N -3.997 110.250 114.554 -0.513 0.000 3.040 141 T HA 0.356 4.443 4.350 -0.440 0.000 0.266 141 T C 1.527 175.537 174.700 -1.149 0.000 1.005 141 T CA 0.313 61.990 62.100 -0.705 0.000 0.906 141 T CB 0.415 69.015 68.868 -0.446 0.000 1.082 141 T HN 0.065 nan 8.240 nan 0.000 0.531 142 M N 0.474 119.535 119.600 -0.899 0.000 2.227 142 M HA 0.682 4.898 4.480 -0.440 0.000 0.226 142 M C 1.866 177.871 176.300 -0.491 0.000 1.423 142 M CA 0.825 55.673 55.300 -0.753 0.000 1.055 142 M CB -0.037 32.033 32.600 -0.884 0.000 1.572 142 M HN 0.151 nan 8.290 nan 0.000 0.567 143 A N 0.489 123.000 122.820 -0.516 0.000 1.864 143 A HA 0.134 4.190 4.320 -0.440 0.000 0.213 143 A C 1.594 179.070 177.584 -0.179 0.000 1.266 143 A CA 1.228 53.103 52.037 -0.271 0.000 0.612 143 A CB -0.763 18.106 19.000 -0.218 0.000 0.940 143 A HN 0.544 nan 8.150 nan 0.000 0.463 144 N N -0.388 118.186 118.700 -0.210 0.000 2.573 144 N HA -0.039 4.437 4.740 -0.440 0.000 0.187 144 N C 1.183 176.622 175.510 -0.119 0.000 1.107 144 N CA 0.609 53.575 53.050 -0.140 0.000 0.918 144 N CB 0.008 38.390 38.487 -0.174 0.000 0.966 144 N HN 0.302 nan 8.380 nan 0.000 0.448 145 R N -1.335 119.068 120.500 -0.162 0.000 2.576 145 R HA 0.231 4.307 4.340 -0.440 0.000 0.237 145 R C 0.392 176.890 176.300 0.329 0.000 0.917 145 R CA 0.141 56.231 56.100 -0.017 0.000 1.002 145 R CB 0.166 30.376 30.300 -0.151 0.000 1.428 145 R HN 0.078 nan 8.270 nan 0.000 0.603 146 F N -0.585 119.309 119.950 -0.094 0.000 2.706 146 F HA 0.369 4.884 4.527 -0.020 0.000 0.308 146 F C 1.293 177.052 175.800 -0.069 0.000 1.095 146 F CA -0.419 57.533 58.000 -0.079 0.000 1.244 146 F CB 0.336 39.280 39.000 -0.092 0.000 1.063 146 F HN -0.214 nan 8.300 nan 0.000 0.582 147 S N -0.773 114.987 115.700 0.100 0.000 2.952 147 S HA 0.128 4.334 4.470 -0.440 0.000 0.251 147 S C -0.254 174.359 174.600 0.022 0.000 1.021 147 S CA -0.166 58.060 58.200 0.043 0.000 1.067 147 S CB -0.253 62.959 63.200 0.020 0.000 1.002 147 S HN 0.090 nan 8.310 nan 0.000 0.574 148 D N 1.280 121.696 120.400 0.028 0.000 2.957 148 D HA 0.370 4.746 4.640 -0.440 0.000 0.352 148 D C -0.845 175.465 176.300 0.017 0.000 1.352 148 D CA -0.007 54.002 54.000 0.016 0.000 0.831 148 D CB 0.524 41.328 40.800 0.007 0.000 1.147 148 D HN 0.100 nan 8.370 nan 0.000 0.467 149 S N 0.031 115.737 115.700 0.011 0.000 2.442 149 S HA 0.699 4.905 4.470 -0.440 0.000 0.297 149 S C -0.385 174.211 174.600 -0.007 0.000 1.131 149 S CA -0.553 57.648 58.200 0.002 0.000 1.092 149 S CB 1.826 65.023 63.200 -0.005 0.000 0.998 149 S HN 0.243 nan 8.310 nan 0.000 0.478 150 T N 0.769 115.320 114.554 -0.005 0.000 3.047 150 T HA 0.438 4.524 4.350 -0.440 0.000 0.340 150 T C -0.547 174.151 174.700 -0.004 0.000 1.421 150 T CA -0.524 61.571 62.100 -0.008 0.000 1.090 150 T CB 0.981 69.847 68.868 -0.003 0.000 1.292 150 T HN 0.521 nan 8.240 nan 0.000 0.480 151 S N 2.395 118.093 115.700 -0.003 0.000 2.941 151 S HA 0.302 4.508 4.470 -0.440 0.000 0.251 151 S C 0.925 175.536 174.600 0.018 0.000 1.029 151 S CA -0.427 57.776 58.200 0.004 0.000 1.062 151 S CB 0.124 63.323 63.200 -0.003 0.000 0.977 151 S HN 0.754 nan 8.310 nan 0.000 0.552 152 E N 1.517 121.728 120.200 0.018 0.000 2.130 152 E HA -0.112 3.974 4.350 -0.440 0.000 0.196 152 E C 1.351 177.963 176.600 0.020 0.000 0.998 152 E CA 1.666 58.082 56.400 0.027 0.000 0.806 152 E CB -0.327 29.383 29.700 0.017 0.000 0.738 152 E HN 0.659 nan 8.360 nan 0.000 0.459 153 I N 1.286 121.862 120.570 0.011 0.000 2.252 153 I HA -0.251 3.655 4.170 -0.440 0.000 0.245 153 I C 1.876 177.997 176.117 0.006 0.000 1.102 153 I CA 0.929 62.231 61.300 0.003 0.000 1.385 153 I CB -0.212 37.790 38.000 0.002 0.000 1.064 153 I HN 0.041 nan 8.210 nan 0.000 0.414 154 D N 0.856 121.265 120.400 0.016 0.000 2.097 154 D HA -0.139 4.237 4.640 -0.440 0.000 0.197 154 D C 1.819 178.146 176.300 0.046 0.000 0.984 154 D CA 1.248 55.262 54.000 0.023 0.000 0.826 154 D CB -0.539 40.274 40.800 0.022 0.000 0.973 154 D HN 0.445 nan 8.370 nan 0.000 0.460 155 N N 0.556 119.301 118.700 0.075 0.000 2.060 155 N HA -0.190 4.286 4.740 -0.440 0.000 0.195 155 N C 1.859 177.389 175.510 0.034 0.000 1.028 155 N CA 0.575 53.728 53.050 0.171 0.000 0.861 155 N CB -0.156 38.468 38.487 0.228 0.000 1.029 155 N HN 0.032 nan 8.380 nan 0.000 0.428 156 L N 1.147 122.346 121.223 -0.041 0.000 2.131 156 L HA -0.022 4.054 4.340 -0.440 0.000 0.210 156 L C 2.142 178.951 176.870 -0.100 0.000 1.092 156 L CA 1.219 55.983 54.840 -0.126 0.000 0.759 156 L CB -0.601 41.410 42.059 -0.079 0.000 0.903 156 L HN 0.099 nan 8.230 nan 0.000 0.435 157 A N -0.768 122.028 122.820 -0.040 0.000 1.898 157 A HA -0.148 3.908 4.320 -0.440 0.000 0.216 157 A C 2.191 179.769 177.584 -0.011 0.000 1.181 157 A CA 1.658 53.681 52.037 -0.023 0.000 0.620 157 A CB -0.870 18.128 19.000 -0.004 0.000 0.819 157 A HN 0.464 nan 8.150 nan 0.000 0.442 158 L N -0.567 120.670 121.223 0.024 0.000 2.017 158 L HA -0.099 3.977 4.340 -0.440 0.000 0.208 158 L C 2.235 179.133 176.870 0.047 0.000 1.073 158 L CA 2.136 57.023 54.840 0.079 0.000 0.745 158 L CB -0.680 41.491 42.059 0.188 0.000 0.894 158 L HN 0.338 nan 8.230 nan 0.000 0.432 159 L N -0.796 120.353 121.223 -0.124 0.000 2.042 159 L HA -0.192 3.884 4.340 -0.440 0.000 0.210 159 L C 2.286 179.078 176.870 -0.131 0.000 1.076 159 L CA 2.508 57.167 54.840 -0.301 0.000 0.749 159 L CB -1.188 40.372 42.059 -0.832 0.000 0.893 159 L HN 0.368 nan 8.230 nan 0.000 0.432 160 T N -0.177 114.311 114.554 -0.110 0.000 2.746 160 T HA -0.130 3.957 4.350 -0.440 0.000 0.267 160 T C 1.868 176.553 174.700 -0.024 0.000 1.039 160 T CA 1.352 63.415 62.100 -0.062 0.000 1.142 160 T CB -0.476 68.359 68.868 -0.055 0.000 0.866 160 T HN 0.547 nan 8.240 nan 0.000 0.444 161 A N 0.907 123.723 122.820 -0.007 0.000 1.968 161 A HA 0.135 4.191 4.320 -0.440 0.000 0.217 161 A C 2.250 179.851 177.584 0.027 0.000 1.169 161 A CA 0.871 52.911 52.037 0.005 0.000 0.638 161 A CB -0.641 18.367 19.000 0.013 0.000 0.812 161 A HN 0.467 nan 8.150 nan 0.000 0.446 162 L N -0.848 120.423 121.223 0.080 0.000 2.093 162 L HA -0.139 3.937 4.340 -0.440 0.000 0.208 162 L C 2.491 179.463 176.870 0.170 0.000 1.085 162 L CA 1.347 56.299 54.840 0.187 0.000 0.755 162 L CB -0.371 41.834 42.059 0.242 0.000 0.904 162 L HN 0.334 nan 8.230 nan 0.000 0.435 163 K N -0.389 120.059 120.400 0.080 0.000 2.103 163 K HA -0.179 3.877 4.320 -0.440 0.000 0.204 163 K C 1.804 178.424 176.600 0.034 0.000 1.052 163 K CA 1.163 57.486 56.287 0.061 0.000 0.945 163 K CB -0.117 32.392 32.500 0.015 0.000 0.722 163 K HN 0.280 nan 8.250 nan 0.000 0.443 164 D N 1.305 121.707 120.400 0.004 0.000 2.117 164 D HA -0.174 4.202 4.640 -0.440 0.000 0.198 164 D C 1.834 178.100 176.300 -0.056 0.000 0.982 164 D CA 1.141 55.128 54.000 -0.022 0.000 0.828 164 D CB 0.292 41.074 40.800 -0.029 0.000 0.967 164 D HN 0.087 nan 8.370 nan 0.000 0.464 165 K N -0.914 119.423 120.400 -0.104 0.000 2.031 165 K HA -0.147 3.909 4.320 -0.440 0.000 0.205 165 K C 1.359 177.752 176.600 -0.345 0.000 1.049 165 K CA 0.996 57.113 56.287 -0.283 0.000 0.939 165 K CB -0.012 32.212 32.500 -0.460 0.000 0.717 165 K HN 0.144 nan 8.250 nan 0.000 0.438 166 Y N -0.031 120.279 120.300 0.016 0.000 2.467 166 Y HA 0.301 4.587 4.550 -0.440 0.000 0.250 166 Y C 0.649 176.559 175.900 0.016 0.000 1.155 166 Y CA 0.201 58.312 58.100 0.019 0.000 1.249 166 Y CB 1.056 39.533 38.460 0.028 0.000 1.146 166 Y HN 0.341 nan 8.280 nan 0.000 0.524 167 G N -0.300 108.571 108.800 0.118 0.000 2.756 167 G HA2 -0.209 3.487 3.960 -0.440 0.000 0.678 167 G HA3 -0.209 3.487 3.960 -0.440 0.000 0.678 167 G C 0.525 175.473 174.900 0.082 0.000 1.349 167 G CA -0.507 44.641 45.100 0.080 0.000 0.847 167 G HN -0.030 nan 8.290 nan 0.000 0.548 168 V N 1.103 121.048 119.914 0.051 0.000 2.216 168 V HA -0.191 3.665 4.120 -0.440 0.000 0.243 168 V C 3.304 179.427 176.094 0.048 0.000 1.044 168 V CA 3.799 66.123 62.300 0.040 0.000 0.995 168 V CB -1.160 30.677 31.823 0.024 0.000 0.633 168 V HN 1.687 nan 8.190 nan 0.000 0.446 169 S N 0.030 115.758 115.700 0.046 0.000 2.356 169 S HA -0.334 3.872 4.470 -0.440 0.000 0.223 169 S C 1.987 176.616 174.600 0.050 0.000 1.032 169 S CA 1.935 60.161 58.200 0.043 0.000 1.005 169 S CB -0.591 62.630 63.200 0.035 0.000 0.867 169 S HN 0.549 nan 8.310 nan 0.000 0.449 170 Q N 1.929 121.765 119.800 0.059 0.000 2.119 170 Q HA 0.114 4.190 4.340 -0.440 0.000 0.201 170 Q C 2.137 178.165 176.000 0.047 0.000 0.972 170 Q CA 1.759 57.587 55.803 0.042 0.000 0.847 170 Q CB -1.166 27.616 28.738 0.072 0.000 0.903 170 Q HN 0.639 nan 8.270 nan 0.000 0.433 171 G N 0.244 109.118 108.800 0.124 0.000 2.408 171 G HA2 -0.264 3.432 3.960 -0.440 0.000 0.217 171 G HA3 -0.264 3.432 3.960 -0.440 0.000 0.217 171 G C 1.362 176.337 174.900 0.126 0.000 1.150 171 G CA 0.974 46.171 45.100 0.162 0.000 0.776 171 G HN 0.410 nan 8.290 nan 0.000 0.542 172 M N 1.597 121.252 119.600 0.093 0.000 2.132 172 M HA 0.225 4.441 4.480 -0.440 0.000 0.263 172 M C 2.594 178.984 176.300 0.150 0.000 1.065 172 M CA 1.542 56.908 55.300 0.110 0.000 1.122 172 M CB -0.405 32.237 32.600 0.070 0.000 1.365 172 M HN 0.204 nan 8.290 nan 0.000 0.411 173 A N -1.177 121.696 122.820 0.088 0.000 1.969 173 A HA -0.037 4.019 4.320 -0.440 0.000 0.218 173 A C 2.108 179.722 177.584 0.051 0.000 1.169 173 A CA 1.714 53.789 52.037 0.064 0.000 0.635 173 A CB -1.019 17.994 19.000 0.023 0.000 0.810 173 A HN 0.374 nan 8.150 nan 0.000 0.445 174 V N -1.424 118.504 119.914 0.022 0.000 2.548 174 V HA -0.162 3.694 4.120 -0.440 0.000 0.249 174 V C 2.198 178.341 176.094 0.081 0.000 1.055 174 V CA 1.677 63.968 62.300 -0.016 0.000 1.065 174 V CB -0.925 30.808 31.823 -0.152 0.000 0.681 174 V HN 0.615 nan 8.190 nan 0.000 0.462 175 F N 2.010 121.962 119.950 0.003 0.000 2.171 175 F HA -0.156 4.108 4.527 -0.439 0.000 0.300 175 F C 2.145 177.956 175.800 0.018 0.000 1.090 175 F CA 1.579 59.584 58.000 0.008 0.000 1.293 175 F CB -0.269 38.741 39.000 0.017 0.000 1.013 175 F HN 0.201 nan 8.300 nan 0.000 0.486 176 N N 0.192 118.951 118.700 0.099 0.000 2.515 176 N HA -0.137 4.339 4.740 -0.440 0.000 0.185 176 N C 1.696 177.256 175.510 0.085 0.000 1.109 176 N CA 0.717 53.801 53.050 0.057 0.000 0.903 176 N CB -0.267 38.297 38.487 0.129 0.000 0.969 176 N HN 0.575 nan 8.380 nan 0.000 0.450 177 Q N 0.070 119.901 119.800 0.052 0.000 2.297 177 Q HA 0.148 4.224 4.340 -0.440 0.000 0.203 177 Q C 1.543 177.586 176.000 0.073 0.000 0.931 177 Q CA 0.297 56.170 55.803 0.116 0.000 0.885 177 Q CB 0.386 29.155 28.738 0.051 0.000 0.991 177 Q HN 0.266 nan 8.270 nan 0.000 0.498 178 L N -0.166 120.982 121.223 -0.124 0.000 2.357 178 L HA 0.185 4.261 4.340 -0.440 0.000 0.211 178 L C 0.817 177.362 176.870 -0.542 0.000 1.075 178 L CA 0.404 55.087 54.840 -0.262 0.000 0.830 178 L CB 0.472 42.423 42.059 -0.179 0.000 0.996 178 L HN -0.099 nan 8.230 nan 0.000 0.467 179 K N 0.842 120.855 120.400 -0.646 0.000 3.029 179 K HA 0.143 4.199 4.320 -0.440 0.000 0.169 179 K C -0.922 175.318 176.600 -0.599 0.000 1.090 179 K CA -0.645 55.167 56.287 -0.792 0.000 0.883 179 K CB -0.113 31.832 32.500 -0.925 0.000 1.080 179 K HN 0.083 nan 8.250 nan 0.000 0.613 180 W N 1.955 123.117 121.300 -0.230 0.000 2.148 180 W HA 0.185 4.580 4.660 -0.441 0.000 0.347 180 W C 0.729 177.183 176.519 -0.108 0.000 1.288 180 W CA -0.948 56.312 57.345 -0.141 0.000 1.252 180 W CB 0.050 29.457 29.460 -0.088 0.000 1.156 180 W HN 0.234 nan 8.180 nan 0.000 0.580 181 L N 2.844 124.211 121.223 0.240 0.000 2.095 181 L HA 0.129 4.205 4.340 -0.440 0.000 0.204 181 L C 0.634 177.640 176.870 0.227 0.000 1.080 181 L CA 1.439 56.375 54.840 0.161 0.000 0.759 181 L CB -0.514 41.630 42.059 0.142 0.000 0.914 181 L HN 0.464 nan 8.230 nan 0.000 0.439 182 V N -2.947 117.114 119.914 0.246 0.000 3.049 182 V HA 0.569 4.425 4.120 -0.440 0.000 0.309 182 V C -0.991 175.038 176.094 -0.108 0.000 1.148 182 V CA -0.997 61.387 62.300 0.141 0.000 0.990 182 V CB 1.646 33.520 31.823 0.085 0.000 1.039 182 V HN 0.200 nan 8.190 nan 0.000 0.430 183 N N 3.398 121.934 118.700 -0.272 0.000 2.491 183 N HA 0.515 4.991 4.740 -0.440 0.000 0.274 183 N C -1.828 173.523 175.510 -0.264 0.000 1.023 183 N CA -1.729 50.989 53.050 -0.555 0.000 0.902 183 N CB 2.735 40.621 38.487 -1.001 0.000 1.267 183 N HN 0.642 nan 8.380 nan 0.000 0.503 184 P HA -0.056 nan 4.420 nan 0.000 0.230 184 P C 0.751 177.985 177.300 -0.110 0.000 1.158 184 P CA 0.699 63.730 63.100 -0.114 0.000 0.769 184 P CB 0.273 31.920 31.700 -0.087 0.000 0.807 185 S N -1.190 114.416 115.700 -0.155 0.000 2.593 185 S HA 0.304 4.510 4.470 -0.440 0.000 0.217 185 S C 1.109 175.653 174.600 -0.093 0.000 0.966 185 S CA -0.295 57.834 58.200 -0.118 0.000 0.914 185 S CB -0.708 62.410 63.200 -0.135 0.000 0.776 185 S HN 0.185 nan 8.310 nan 0.000 0.523 186 A N 3.149 125.913 122.820 -0.094 0.000 2.522 186 A HA 0.483 4.539 4.320 -0.440 0.000 0.256 186 A C -2.220 175.351 177.584 -0.022 0.000 1.086 186 A CA -1.058 50.954 52.037 -0.043 0.000 0.763 186 A CB -0.611 18.378 19.000 -0.018 0.000 1.024 186 A HN 0.342 nan 8.150 nan 0.000 0.502 187 P HA 0.205 nan 4.420 nan 0.000 0.267 187 P C 0.049 177.348 177.300 -0.003 0.000 1.205 187 P CA 0.433 63.529 63.100 -0.007 0.000 0.765 187 P CB 0.716 32.414 31.700 -0.004 0.000 0.828 188 T N -1.262 113.291 114.554 -0.002 0.000 2.885 188 T HA 0.297 4.383 4.350 -0.440 0.000 0.285 188 T C 1.064 175.765 174.700 0.002 0.000 1.019 188 T CA -0.579 61.522 62.100 0.001 0.000 1.010 188 T CB 1.164 70.034 68.868 0.004 0.000 1.022 188 T HN 0.118 nan 8.240 nan 0.000 0.466 189 T N 1.604 116.160 114.554 0.003 0.000 2.867 189 T HA 0.132 4.218 4.350 -0.440 0.000 0.268 189 T C 0.724 175.429 174.700 0.008 0.000 1.057 189 T CA 0.886 62.989 62.100 0.004 0.000 1.136 189 T CB -0.375 68.495 68.868 0.003 0.000 0.874 189 T HN 0.573 nan 8.240 nan 0.000 0.466 190 I N 1.658 122.235 120.570 0.011 0.000 2.330 190 I HA 0.451 4.357 4.170 -0.440 0.000 0.289 190 I C 0.398 176.524 176.117 0.015 0.000 1.001 190 I CA -1.113 60.196 61.300 0.016 0.000 1.193 190 I CB 1.224 39.239 38.000 0.025 0.000 1.345 190 I HN 0.047 nan 8.210 nan 0.000 0.461 191 A N 5.326 128.154 122.820 0.013 0.000 2.507 191 A HA 0.156 4.212 4.320 -0.440 0.000 0.235 191 A C 1.458 179.051 177.584 0.014 0.000 1.070 191 A CA -0.013 52.030 52.037 0.010 0.000 0.768 191 A CB 0.435 19.439 19.000 0.008 0.000 1.011 191 A HN 0.822 nan 8.150 nan 0.000 0.502 192 V N -0.127 119.793 119.914 0.011 0.000 2.469 192 V HA -0.296 3.561 4.120 -0.440 0.000 0.251 192 V C 1.849 177.951 176.094 0.014 0.000 1.064 192 V CA 2.435 64.744 62.300 0.014 0.000 1.066 192 V CB -1.454 30.374 31.823 0.008 0.000 0.667 192 V HN 0.857 nan 8.190 nan 0.000 0.461 193 Q N 0.571 120.377 119.800 0.010 0.000 2.234 193 Q HA -0.133 3.943 4.340 -0.440 0.000 0.206 193 Q C 2.221 178.228 176.000 0.012 0.000 0.980 193 Q CA 1.904 57.712 55.803 0.009 0.000 0.869 193 Q CB -0.421 28.321 28.738 0.007 0.000 0.912 193 Q HN 0.707 nan 8.270 nan 0.000 0.436 194 E N 0.349 120.558 120.200 0.016 0.000 2.016 194 E HA -0.007 4.080 4.350 -0.440 0.000 0.190 194 E C 0.671 177.285 176.600 0.023 0.000 0.985 194 E CA 1.357 57.768 56.400 0.019 0.000 0.802 194 E CB 0.033 29.746 29.700 0.021 0.000 0.762 194 E HN 0.380 nan 8.360 nan 0.000 0.448 195 S N -0.246 115.472 115.700 0.030 0.000 2.656 195 S HA 0.379 4.585 4.470 -0.440 0.000 0.265 195 S C -1.038 173.593 174.600 0.051 0.000 1.110 195 S CA -1.043 57.179 58.200 0.037 0.000 0.821 195 S CB 1.432 64.659 63.200 0.044 0.000 1.099 195 S HN 0.254 nan 8.310 nan 0.000 0.471 196 N N -0.307 118.430 118.700 0.062 0.000 2.571 196 N HA 0.377 4.853 4.740 -0.440 0.000 0.273 196 N C -1.929 173.667 175.510 0.144 0.000 1.340 196 N CA -0.601 52.505 53.050 0.094 0.000 0.789 196 N CB 1.116 39.644 38.487 0.068 0.000 1.514 196 N HN 0.689 nan 8.380 nan 0.000 0.499 197 Y N 1.763 122.083 120.300 0.033 0.000 2.393 197 Y HA 0.314 4.604 4.550 -0.434 0.000 0.338 197 Y C -1.201 174.724 175.900 0.041 0.000 1.029 197 Y CA -1.557 56.571 58.100 0.046 0.000 1.239 197 Y CB 0.929 39.431 38.460 0.070 0.000 1.170 197 Y HN 0.455 nan 8.280 nan 0.000 0.515 198 P HA -0.086 nan 4.420 nan 0.000 0.222 198 P C -0.187 176.912 177.300 -0.335 0.000 1.153 198 P CA 0.950 63.870 63.100 -0.300 0.000 0.798 198 P CB 0.596 32.135 31.700 -0.268 0.000 0.796 199 L N 0.275 121.138 121.223 -0.601 0.000 2.349 199 L HA 0.231 4.307 4.340 -0.440 0.000 0.275 199 L C 0.311 177.164 176.870 -0.028 0.000 1.115 199 L CA -0.363 54.273 54.840 -0.339 0.000 0.820 199 L CB 0.557 42.410 42.059 -0.344 0.000 1.135 199 L HN -0.242 nan 8.230 nan 0.000 0.445 200 K N 3.383 123.716 120.400 -0.111 0.000 2.376 200 K HA 0.546 4.602 4.320 -0.440 0.000 0.257 200 K C -0.999 175.562 176.600 -0.066 0.000 0.939 200 K CA -0.199 56.113 56.287 0.042 0.000 0.809 200 K CB 1.470 33.986 32.500 0.025 0.000 1.121 200 K HN 0.095 nan 8.250 nan 0.000 0.425 201 F N 0.758 120.760 119.950 0.087 0.000 2.403 201 F HA 0.355 4.621 4.527 -0.436 0.000 0.326 201 F C 1.137 176.978 175.800 0.068 0.000 1.081 201 F CA -0.887 57.159 58.000 0.077 0.000 1.041 201 F CB 0.839 39.893 39.000 0.090 0.000 1.234 201 F HN 0.423 nan 8.300 nan 0.000 0.503 202 N N 1.718 120.564 118.700 0.243 0.000 2.497 202 N HA 0.038 4.514 4.740 -0.440 0.000 0.271 202 N C -0.768 174.848 175.510 0.177 0.000 1.142 202 N CA -0.064 53.083 53.050 0.161 0.000 0.965 202 N CB 0.828 39.384 38.487 0.114 0.000 1.077 202 N HN 0.781 nan 8.380 nan 0.000 0.462 203 Q N 1.902 121.791 119.800 0.149 0.000 2.318 203 Q HA 0.261 4.337 4.340 -0.440 0.000 0.371 203 Q C -0.660 175.426 176.000 0.143 0.000 0.896 203 Q CA -0.493 55.407 55.803 0.161 0.000 1.134 203 Q CB 0.615 29.451 28.738 0.165 0.000 1.329 203 Q HN 0.450 nan 8.270 nan 0.000 0.413 204 Q N 0.912 120.777 119.800 0.109 0.000 2.103 204 Q HA 0.088 4.164 4.340 -0.440 0.000 0.219 204 Q C -0.443 175.586 176.000 0.048 0.000 0.784 204 Q CA -0.217 55.633 55.803 0.078 0.000 1.014 204 Q CB 0.526 29.301 28.738 0.062 0.000 1.183 204 Q HN 0.618 nan 8.270 nan 0.000 0.469 205 N N 0.690 119.422 118.700 0.053 0.000 2.696 205 N HA -0.183 4.293 4.740 -0.440 0.000 0.256 205 N C -0.457 175.062 175.510 0.016 0.000 1.031 205 N CA 0.813 53.875 53.050 0.020 0.000 0.730 205 N CB -1.020 37.444 38.487 -0.038 0.000 0.894 205 N HN -0.001 nan 8.380 nan 0.000 0.544 206 S N -0.121 115.598 115.700 0.032 0.000 2.603 206 S HA -0.080 4.126 4.470 -0.440 0.000 0.220 206 S C 1.537 176.148 174.600 0.020 0.000 0.967 206 S CA 0.497 58.712 58.200 0.025 0.000 0.920 206 S CB 0.039 63.257 63.200 0.031 0.000 0.773 206 S HN 0.738 nan 8.310 nan 0.000 0.529 207 Q N 1.671 121.483 119.800 0.021 0.000 2.466 207 Q HA 0.011 4.087 4.340 -0.440 0.000 0.210 207 Q C 0.564 176.568 176.000 0.005 0.000 0.961 207 Q CA 0.353 56.166 55.803 0.016 0.000 0.953 207 Q CB -0.632 28.119 28.738 0.022 0.000 1.011 207 Q HN 0.527 nan 8.270 nan 0.000 0.516 208 T N 0.000 114.554 114.554 -0.000 0.000 3.816 208 T HA 0.000 4.086 4.350 -0.440 0.000 0.228 208 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 208 T CB 0.000 68.858 68.868 -0.018 0.000 0.612 208 T HN 0.000 nan 8.240 nan 0.000 0.658