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 1s5i_1_H DATA FIRST_RESID 1 DATA SEQUENCE GVQLQESGPG LVKPSQSLSL TcTVTGYSIT SDYANWIRQF PGNKLEWMGY DATA SEQUENCE ITYSGSTGYN PSLKSRISIT RDTSKNQFFL QVTTEDTATY YcASYDDYTF DATA SEQUENCE TYWGQGTLVT VSAAKTTPPS VYPLAPGSAA XXQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVPSSXXPR DATA SEQUENCE XPSETVTcNV AHPASSTKVD KKIXXVPRDC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.876 174.900 -0.040 0.000 0.946 1 G CA 0.000 45.104 45.100 0.006 0.000 0.502 2 V N 1.240 121.067 119.914 -0.144 0.000 2.743 2 V HA 0.816 4.937 4.120 0.001 0.000 0.301 2 V C 0.339 176.260 176.094 -0.290 0.000 1.057 2 V CA -0.235 61.873 62.300 -0.320 0.000 1.006 2 V CB 1.632 32.929 31.823 -0.877 0.000 1.024 2 V HN 0.971 nan 8.190 nan 0.000 0.473 3 Q N 2.226 121.903 119.800 -0.205 0.000 2.541 3 Q HA 0.487 4.828 4.340 0.001 0.000 0.259 3 Q C -2.508 173.474 176.000 -0.030 0.000 0.974 3 Q CA -0.663 55.087 55.803 -0.087 0.000 0.955 3 Q CB 1.772 30.492 28.738 -0.029 0.000 1.517 3 Q HN 0.555 nan 8.270 nan 0.000 0.412 4 L N 2.517 123.745 121.223 0.008 0.000 2.342 4 L HA 0.649 4.989 4.340 0.001 0.000 0.271 4 L C -0.734 176.143 176.870 0.012 0.000 1.008 4 L CA -0.448 54.398 54.840 0.010 0.000 0.818 4 L CB 1.966 44.036 42.059 0.019 0.000 1.296 4 L HN 0.532 nan 8.230 nan 0.000 0.427 5 Q N 1.514 121.301 119.800 -0.022 0.000 2.268 5 Q HA 0.413 4.753 4.340 0.001 0.000 0.266 5 Q C -1.286 174.706 176.000 -0.013 0.000 1.006 5 Q CA -0.767 55.036 55.803 -0.000 0.000 0.824 5 Q CB 2.622 31.367 28.738 0.011 0.000 1.306 5 Q HN 0.518 nan 8.270 nan 0.000 0.424 6 E N 1.011 121.227 120.200 0.028 0.000 2.313 6 E HA 0.604 4.954 4.350 0.001 0.000 0.272 6 E C -0.516 176.121 176.600 0.063 0.000 1.038 6 E CA -0.292 56.160 56.400 0.086 0.000 0.863 6 E CB 1.206 31.004 29.700 0.164 0.000 1.060 6 E HN 0.539 nan 8.360 nan 0.000 0.402 7 S N 0.252 115.996 115.700 0.072 0.000 2.564 7 S HA 0.944 5.414 4.470 0.001 0.000 0.274 7 S C -0.112 174.496 174.600 0.013 0.000 1.124 7 S CA -0.476 57.743 58.200 0.032 0.000 0.869 7 S CB 2.024 65.243 63.200 0.032 0.000 1.105 7 S HN 0.858 nan 8.310 nan 0.000 0.472 8 G N 0.794 109.581 108.800 -0.022 0.000 2.352 8 G HA2 0.451 4.411 3.960 0.001 0.000 0.302 8 G HA3 0.451 4.411 3.960 0.001 0.000 0.302 8 G C -3.486 171.372 174.900 -0.070 0.000 1.370 8 G CA -0.874 44.191 45.100 -0.058 0.000 0.918 8 G HN 0.749 nan 8.290 nan 0.000 0.610 9 P HA 0.385 nan 4.420 nan 0.000 0.268 9 P C 0.973 178.226 177.300 -0.079 0.000 1.208 9 P CA 0.664 63.718 63.100 -0.076 0.000 0.777 9 P CB 0.956 32.609 31.700 -0.077 0.000 0.875 10 G N 0.320 109.082 108.800 -0.064 0.000 2.850 10 G HA2 0.215 4.176 3.960 0.001 0.000 0.211 10 G HA3 0.215 4.176 3.960 0.001 0.000 0.211 10 G C -0.370 174.502 174.900 -0.047 0.000 1.124 10 G CA 0.282 45.345 45.100 -0.060 0.000 0.769 10 G HN 0.405 nan 8.290 nan 0.000 0.535 11 L N 1.188 122.391 121.223 -0.034 0.000 2.386 11 L HA 0.811 5.151 4.340 0.001 0.000 0.271 11 L C -1.213 175.660 176.870 0.005 0.000 0.993 11 L CA -1.236 53.607 54.840 0.005 0.000 0.819 11 L CB 2.347 44.428 42.059 0.037 0.000 1.294 11 L HN -0.142 nan 8.230 nan 0.000 0.414 12 V N 4.249 124.177 119.914 0.024 0.000 2.932 12 V HA 0.463 4.584 4.120 0.001 0.000 0.307 12 V C -0.444 175.670 176.094 0.034 0.000 1.147 12 V CA -1.036 61.268 62.300 0.006 0.000 0.951 12 V CB 2.401 34.204 31.823 -0.033 0.000 1.031 12 V HN 0.686 nan 8.190 nan 0.000 0.426 13 K N 4.882 125.296 120.400 0.023 0.000 2.185 13 K HA 0.396 4.717 4.320 0.001 0.000 0.271 13 K C -2.445 174.167 176.600 0.020 0.000 1.013 13 K CA -1.463 54.842 56.287 0.030 0.000 0.943 13 K CB 0.973 33.484 32.500 0.018 0.000 0.998 13 K HN 0.409 nan 8.250 nan 0.000 0.468 14 P HA -0.111 nan 4.420 nan 0.000 0.269 14 P C 0.193 177.498 177.300 0.007 0.000 1.209 14 P CA 0.438 63.550 63.100 0.021 0.000 0.776 14 P CB 1.466 33.181 31.700 0.025 0.000 0.876 15 S N 0.077 115.778 115.700 0.002 0.000 2.000 15 S HA -0.186 4.284 4.470 0.001 0.000 0.243 15 S C 0.550 175.141 174.600 -0.016 0.000 1.092 15 S CA 1.037 59.233 58.200 -0.007 0.000 1.426 15 S CB -1.844 61.353 63.200 -0.005 0.000 1.779 15 S HN 0.669 nan 8.310 nan 0.000 0.565 16 Q N 1.257 121.046 119.800 -0.018 0.000 2.697 16 Q HA 0.461 4.801 4.340 0.001 0.000 0.196 16 Q C 0.264 176.237 176.000 -0.045 0.000 1.121 16 Q CA 0.642 56.427 55.803 -0.030 0.000 1.151 16 Q CB 0.535 29.256 28.738 -0.029 0.000 1.250 16 Q HN 0.513 nan 8.270 nan 0.000 0.658 17 S N 0.229 115.893 115.700 -0.061 0.000 2.498 17 S HA 0.369 4.840 4.470 0.001 0.000 0.317 17 S C -0.811 173.722 174.600 -0.112 0.000 1.090 17 S CA -0.812 57.338 58.200 -0.083 0.000 1.089 17 S CB 0.481 63.633 63.200 -0.080 0.000 0.997 17 S HN 0.518 nan 8.310 nan 0.000 0.470 18 L N 4.337 125.473 121.223 -0.146 0.000 2.380 18 L HA 0.545 4.886 4.340 0.001 0.000 0.273 18 L C -0.246 176.481 176.870 -0.238 0.000 1.138 18 L CA -0.074 54.640 54.840 -0.210 0.000 0.832 18 L CB 1.399 43.288 42.059 -0.284 0.000 1.124 18 L HN 0.795 nan 8.230 nan 0.000 0.454 19 S N 5.727 121.286 115.700 -0.236 0.000 2.779 19 S HA 0.571 5.042 4.470 0.001 0.000 0.293 19 S C -0.880 173.584 174.600 -0.227 0.000 1.150 19 S CA -0.666 57.402 58.200 -0.220 0.000 1.057 19 S CB 0.621 63.728 63.200 -0.155 0.000 1.021 19 S HN 0.544 nan 8.310 nan 0.000 0.485 20 L N 3.202 124.241 121.223 -0.307 0.000 2.333 20 L HA 0.684 5.024 4.340 0.001 0.000 0.269 20 L C -0.090 176.764 176.870 -0.027 0.000 1.010 20 L CA -0.788 53.901 54.840 -0.253 0.000 0.818 20 L CB 2.472 44.225 42.059 -0.510 0.000 1.306 20 L HN 0.464 nan 8.230 nan 0.000 0.430 21 T N 0.386 115.029 114.554 0.149 0.000 2.841 21 T HA 0.337 4.687 4.350 0.001 0.000 0.283 21 T C -1.199 173.614 174.700 0.188 0.000 1.000 21 T CA -0.355 61.906 62.100 0.269 0.000 0.977 21 T CB 1.696 70.727 68.868 0.273 0.000 0.979 21 T HN 0.623 nan 8.240 nan 0.000 0.446 22 c N 3.659 122.211 118.600 -0.079 0.000 2.340 22 c HA 0.740 5.311 4.570 0.001 0.000 0.323 22 c C 0.025 173.900 174.090 -0.358 0.000 1.260 22 c CA -0.212 55.883 56.329 -0.390 0.000 1.464 22 c CB -0.359 41.438 42.510 -1.189 0.000 2.156 22 c HN 0.926 nan 8.230 nan 0.000 0.476 23 T N 5.273 119.735 114.554 -0.152 0.000 2.824 23 T HA 0.579 4.930 4.350 0.001 0.000 0.280 23 T C -0.461 174.227 174.700 -0.019 0.000 0.995 23 T CA -0.329 61.736 62.100 -0.059 0.000 1.009 23 T CB 1.409 70.273 68.868 -0.006 0.000 0.955 23 T HN 0.592 nan 8.240 nan 0.000 0.452 24 V N 3.593 123.529 119.914 0.037 0.000 2.495 24 V HA 0.737 4.858 4.120 0.001 0.000 0.298 24 V C 0.240 176.370 176.094 0.059 0.000 1.031 24 V CA -0.918 61.424 62.300 0.071 0.000 0.871 24 V CB 1.724 33.639 31.823 0.152 0.000 0.988 24 V HN 1.093 nan 8.190 nan 0.000 0.432 25 T N 0.060 114.638 114.554 0.040 0.000 2.879 25 T HA 0.695 5.046 4.350 0.001 0.000 0.290 25 T C 0.509 175.229 174.700 0.034 0.000 0.993 25 T CA 0.133 62.253 62.100 0.034 0.000 0.975 25 T CB 1.476 70.355 68.868 0.019 0.000 0.981 25 T HN 1.750 nan 8.240 nan 0.000 0.439 26 G N 0.813 109.647 108.800 0.056 0.000 2.192 26 G HA2 -0.092 3.869 3.960 0.001 0.000 0.193 26 G HA3 -0.092 3.869 3.960 0.001 0.000 0.193 26 G C -0.433 174.581 174.900 0.191 0.000 0.999 26 G CA -0.037 45.110 45.100 0.077 0.000 0.659 26 G HN 1.175 nan 8.290 nan 0.000 0.503 27 Y N 0.202 120.512 120.300 0.016 0.000 2.573 27 Y HA 0.561 5.112 4.550 0.001 0.000 0.328 27 Y C -0.447 175.469 175.900 0.026 0.000 1.170 27 Y CA -0.344 57.778 58.100 0.036 0.000 1.078 27 Y CB 1.475 39.998 38.460 0.106 0.000 1.341 27 Y HN 0.517 nan 8.280 nan 0.000 0.459 28 S N 5.397 120.811 115.700 -0.478 0.000 2.465 28 S HA 0.273 4.744 4.470 0.001 0.000 0.279 28 S C 1.208 175.739 174.600 -0.116 0.000 1.201 28 S CA -0.413 57.633 58.200 -0.257 0.000 1.053 28 S CB -0.131 62.880 63.200 -0.316 0.000 0.953 28 S HN 0.681 nan 8.310 nan 0.000 0.488 29 I N 3.079 123.671 120.570 0.037 0.000 3.164 29 I HA -0.009 4.162 4.170 0.001 0.000 0.278 29 I C 1.442 177.595 176.117 0.060 0.000 1.320 29 I CA 1.171 62.520 61.300 0.082 0.000 1.422 29 I CB -1.015 37.018 38.000 0.055 0.000 1.066 29 I HN 0.692 nan 8.210 nan 0.000 0.503 30 T N -3.413 111.142 114.554 0.002 0.000 3.037 30 T HA 0.194 4.545 4.350 0.001 0.000 0.251 30 T C 1.711 176.385 174.700 -0.043 0.000 1.079 30 T CA 0.501 62.627 62.100 0.043 0.000 1.067 30 T CB 0.092 68.966 68.868 0.010 0.000 0.948 30 T HN 0.317 nan 8.240 nan 0.000 0.496 31 S N 1.851 117.407 115.700 -0.239 0.000 2.380 31 S HA 0.071 4.542 4.470 0.001 0.000 0.213 31 S C 0.599 174.725 174.600 -0.789 0.000 1.037 31 S CA 1.307 59.241 58.200 -0.442 0.000 1.034 31 S CB -0.302 62.544 63.200 -0.590 0.000 1.022 31 S HN 0.727 nan 8.310 nan 0.000 0.418 32 D N -2.385 117.608 120.400 -0.678 0.000 2.596 32 D HA 0.560 5.200 4.640 0.001 0.000 0.262 32 D C -1.470 174.518 176.300 -0.519 0.000 1.210 32 D CA -0.626 52.724 54.000 -1.082 0.000 0.873 32 D CB 0.684 40.778 40.800 -1.177 0.000 1.408 32 D HN 0.283 nan 8.370 nan 0.000 0.441 33 Y N -2.100 118.214 120.300 0.024 0.000 2.509 33 Y HA 0.080 4.631 4.550 0.001 0.000 0.287 33 Y C -0.124 175.786 175.900 0.017 0.000 1.674 33 Y CA -0.314 57.781 58.100 -0.009 0.000 1.427 33 Y CB -1.304 37.045 38.460 -0.185 0.000 2.061 33 Y HN 0.537 nan 8.280 nan 0.000 0.279 34 A N 0.645 123.483 122.820 0.031 0.000 3.184 34 A HA 0.957 5.278 4.320 0.001 0.000 0.206 34 A C -0.628 176.806 177.584 -0.251 0.000 1.262 34 A CA -0.269 51.648 52.037 -0.200 0.000 0.891 34 A CB 1.576 20.311 19.000 -0.443 0.000 1.526 34 A HN 0.715 nan 8.150 nan 0.000 0.508 35 N N -2.700 115.871 118.700 -0.215 0.000 3.521 35 N HA 0.150 4.891 4.740 0.001 0.000 0.228 35 N C -2.305 173.147 175.510 -0.097 0.000 1.328 35 N CA -0.231 52.825 53.050 0.010 0.000 0.907 35 N CB 0.720 39.305 38.487 0.163 0.000 1.487 35 N HN 0.646 nan 8.380 nan 0.000 0.503 36 W N 1.593 122.952 121.300 0.098 0.000 2.538 36 W HA 0.675 5.336 4.660 0.001 0.000 0.322 36 W C -0.276 176.207 176.519 -0.061 0.000 1.028 36 W CA -0.400 56.982 57.345 0.062 0.000 1.228 36 W CB 1.094 30.599 29.460 0.075 0.000 1.356 36 W HN 0.250 nan 8.180 nan 0.000 0.452 37 I N 4.119 124.830 120.570 0.235 0.000 2.689 37 I HA 0.582 4.752 4.170 0.001 0.000 0.299 37 I C -0.269 175.938 176.117 0.149 0.000 1.059 37 I CA -1.530 59.856 61.300 0.143 0.000 1.055 37 I CB 2.211 40.281 38.000 0.117 0.000 1.243 37 I HN 0.362 nan 8.210 nan 0.000 0.425 38 R N 3.653 124.120 120.500 -0.055 0.000 2.686 38 R HA 0.618 4.959 4.340 0.001 0.000 0.286 38 R C -1.260 174.847 176.300 -0.321 0.000 0.969 38 R CA -0.925 54.958 56.100 -0.361 0.000 0.898 38 R CB 2.093 31.788 30.300 -1.008 0.000 1.183 38 R HN 0.604 nan 8.270 nan 0.000 0.456 39 Q N 2.911 122.573 119.800 -0.230 0.000 2.348 39 Q HA 0.327 4.667 4.340 0.001 0.000 0.265 39 Q C -1.528 174.335 176.000 -0.228 0.000 0.998 39 Q CA -0.714 55.031 55.803 -0.095 0.000 0.831 39 Q CB 0.992 29.863 28.738 0.221 0.000 1.251 39 Q HN 0.544 nan 8.270 nan 0.000 0.456 40 F N 4.916 124.894 119.950 0.046 0.000 2.382 40 F HA 0.383 4.910 4.527 0.001 0.000 0.331 40 F C -1.665 174.169 175.800 0.056 0.000 1.121 40 F CA -2.192 55.831 58.000 0.037 0.000 1.183 40 F CB 0.443 39.465 39.000 0.037 0.000 1.207 40 F HN 0.482 nan 8.300 nan 0.000 0.555 41 P HA 0.168 nan 4.420 nan 0.000 0.267 41 P C 0.516 177.916 177.300 0.166 0.000 1.205 41 P CA 0.679 63.883 63.100 0.173 0.000 0.765 41 P CB 0.918 32.712 31.700 0.157 0.000 0.828 42 G N 3.038 111.916 108.800 0.129 0.000 2.255 42 G HA2 -0.216 3.745 3.960 0.001 0.000 0.196 42 G HA3 -0.216 3.745 3.960 0.001 0.000 0.196 42 G C 0.620 175.584 174.900 0.107 0.000 0.998 42 G CA 0.152 45.316 45.100 0.107 0.000 0.656 42 G HN 0.452 nan 8.290 nan 0.000 0.490 43 N N -0.864 117.913 118.700 0.128 0.000 2.980 43 N HA -0.136 4.605 4.740 0.001 0.000 0.213 43 N C 0.617 176.205 175.510 0.131 0.000 0.892 43 N CA 1.901 55.018 53.050 0.112 0.000 1.025 43 N CB -1.267 37.264 38.487 0.073 0.000 1.030 43 N HN 1.117 nan 8.380 nan 0.000 0.585 44 K N 1.626 122.134 120.400 0.181 0.000 2.412 44 K HA 0.350 4.670 4.320 0.001 0.000 0.281 44 K C 0.095 176.841 176.600 0.242 0.000 1.027 44 K CA 0.035 56.445 56.287 0.205 0.000 0.989 44 K CB 0.845 33.477 32.500 0.220 0.000 0.935 44 K HN 0.153 nan 8.250 nan 0.000 0.475 45 L N 1.952 123.285 121.223 0.184 0.000 2.360 45 L HA 0.353 4.694 4.340 0.001 0.000 0.271 45 L C -0.036 176.960 176.870 0.210 0.000 1.057 45 L CA -0.420 54.519 54.840 0.165 0.000 0.803 45 L CB 1.340 43.496 42.059 0.162 0.000 1.207 45 L HN 0.822 nan 8.230 nan 0.000 0.445 46 E N 1.493 121.795 120.200 0.171 0.000 2.317 46 E HA 0.100 4.451 4.350 0.001 0.000 0.270 46 E C -1.732 174.996 176.600 0.212 0.000 0.899 46 E CA -0.703 55.833 56.400 0.227 0.000 0.814 46 E CB 1.046 30.914 29.700 0.280 0.000 1.296 46 E HN 0.495 nan 8.360 nan 0.000 0.404 47 W N 7.000 128.393 121.300 0.155 0.000 2.308 47 W HA 0.103 4.764 4.660 0.002 0.000 0.324 47 W C 0.218 176.845 176.519 0.180 0.000 1.387 47 W CA 0.309 57.759 57.345 0.175 0.000 1.250 47 W CB 0.618 30.188 29.460 0.185 0.000 1.257 47 W HN 0.715 nan 8.180 nan 0.000 0.554 48 M N 4.469 123.646 119.600 -0.704 0.000 2.718 48 M HA 0.360 4.841 4.480 0.001 0.000 0.259 48 M C 1.064 176.793 176.300 -0.952 0.000 1.240 48 M CA 1.133 56.097 55.300 -0.559 0.000 1.210 48 M CB 0.076 32.561 32.600 -0.191 0.000 1.281 48 M HN 0.540 nan 8.290 nan 0.000 0.515 49 G N -0.779 107.310 108.800 -1.184 0.000 2.342 49 G HA2 0.459 4.419 3.960 0.001 0.000 0.297 49 G HA3 0.459 4.419 3.960 0.001 0.000 0.297 49 G C -2.288 172.555 174.900 -0.094 0.000 1.313 49 G CA -0.690 43.971 45.100 -0.731 0.000 0.830 49 G HN 0.258 nan 8.290 nan 0.000 0.506 50 Y N -1.765 118.658 120.300 0.204 0.000 2.705 50 Y HA 0.873 5.423 4.550 0.001 0.000 0.332 50 Y C -1.399 174.537 175.900 0.061 0.000 1.221 50 Y CA -2.206 55.998 58.100 0.173 0.000 1.059 50 Y CB 1.482 40.089 38.460 0.244 0.000 1.298 50 Y HN 0.868 nan 8.280 nan 0.000 0.459 51 I N 2.222 122.991 120.570 0.332 0.000 2.610 51 I HA 0.480 4.651 4.170 0.001 0.000 0.289 51 I C -0.643 175.480 176.117 0.009 0.000 1.163 51 I CA -0.504 60.891 61.300 0.159 0.000 1.044 51 I CB 2.064 40.100 38.000 0.060 0.000 1.251 51 I HN 1.004 nan 8.210 nan 0.000 0.424 52 T N 2.818 117.356 114.554 -0.027 0.000 2.849 52 T HA 0.172 4.523 4.350 0.001 0.000 0.284 52 T C 0.974 175.555 174.700 -0.198 0.000 1.004 52 T CA -0.107 61.875 62.100 -0.198 0.000 1.021 52 T CB 0.585 69.253 68.868 -0.333 0.000 1.013 52 T HN 0.608 nan 8.240 nan 0.000 0.527 53 Y N -0.586 119.656 120.300 -0.097 0.000 2.651 53 Y HA 0.158 4.708 4.550 0.001 0.000 0.296 53 Y C 1.814 177.675 175.900 -0.066 0.000 1.150 53 Y CA 0.309 58.357 58.100 -0.086 0.000 1.348 53 Y CB -0.959 37.439 38.460 -0.102 0.000 0.983 53 Y HN 0.462 nan 8.280 nan 0.000 0.555 54 S N -0.528 114.865 115.700 -0.511 0.000 2.517 54 S HA 0.361 4.831 4.470 0.001 0.000 0.214 54 S C 1.783 176.296 174.600 -0.144 0.000 0.991 54 S CA 0.398 58.402 58.200 -0.327 0.000 0.906 54 S CB 0.224 63.143 63.200 -0.469 0.000 0.789 54 S HN 0.882 nan 8.310 nan 0.000 0.513 55 G N 1.908 110.640 108.800 -0.113 0.000 2.195 55 G HA2 -0.246 3.715 3.960 0.001 0.000 0.224 55 G HA3 -0.246 3.715 3.960 0.001 0.000 0.224 55 G C 0.196 175.079 174.900 -0.028 0.000 0.990 55 G CA 0.032 45.109 45.100 -0.039 0.000 0.639 55 G HN 0.709 nan 8.290 nan 0.000 0.514 56 S N 0.498 116.163 115.700 -0.058 0.000 2.584 56 S HA 0.733 5.204 4.470 0.001 0.000 0.273 56 S C 0.171 174.782 174.600 0.019 0.000 1.311 56 S CA 0.524 58.707 58.200 -0.028 0.000 1.034 56 S CB 1.968 65.145 63.200 -0.038 0.000 0.939 56 S HN 1.503 nan 8.310 nan 0.000 0.513 57 T N -1.681 112.833 114.554 -0.067 0.000 2.924 57 T HA 0.818 5.169 4.350 0.001 0.000 0.291 57 T C -0.146 174.224 174.700 -0.550 0.000 1.045 57 T CA -0.799 61.151 62.100 -0.249 0.000 1.015 57 T CB 1.573 70.192 68.868 -0.415 0.000 1.103 57 T HN 1.040 nan 8.240 nan 0.000 0.496 58 G N 0.848 109.010 108.800 -1.064 0.000 2.687 58 G HA2 0.614 4.574 3.960 0.001 0.000 0.301 58 G HA3 0.614 4.574 3.960 0.001 0.000 0.301 58 G C -1.998 172.442 174.900 -0.767 0.000 1.416 58 G CA -0.719 43.780 45.100 -1.002 0.000 1.005 58 G HN 0.572 nan 8.290 nan 0.000 0.509 59 Y N 0.260 120.487 120.300 -0.123 0.000 2.499 59 Y HA 0.446 4.997 4.550 0.001 0.000 0.347 59 Y C 0.281 176.213 175.900 0.053 0.000 0.987 59 Y CA -2.029 56.002 58.100 -0.114 0.000 1.044 59 Y CB 1.986 40.392 38.460 -0.090 0.000 1.245 59 Y HN 0.549 nan 8.280 nan 0.000 0.461 60 N N 3.454 122.252 118.700 0.164 0.000 2.452 60 N HA 0.124 4.865 4.740 0.001 0.000 0.266 60 N C -1.983 173.638 175.510 0.185 0.000 1.209 60 N CA -1.361 51.847 53.050 0.264 0.000 0.929 60 N CB 0.915 39.500 38.487 0.164 0.000 1.063 60 N HN 0.259 nan 8.380 nan 0.000 0.472 61 P HA -0.261 nan 4.420 nan 0.000 0.219 61 P C 0.983 178.341 177.300 0.098 0.000 1.158 61 P CA 1.841 65.019 63.100 0.131 0.000 0.895 61 P CB 0.013 31.786 31.700 0.122 0.000 0.792 62 S N -2.088 113.673 115.700 0.101 0.000 2.507 62 S HA -0.063 4.408 4.470 0.001 0.000 0.235 62 S C 1.689 176.323 174.600 0.057 0.000 0.988 62 S CA 0.944 59.190 58.200 0.077 0.000 0.944 62 S CB -1.126 62.127 63.200 0.088 0.000 0.762 62 S HN 0.118 nan 8.310 nan 0.000 0.526 63 L N -0.486 120.767 121.223 0.049 0.000 2.537 63 L HA 0.222 4.562 4.340 0.001 0.000 0.224 63 L C 2.202 179.051 176.870 -0.036 0.000 1.065 63 L CA -0.120 54.720 54.840 0.000 0.000 0.860 63 L CB -0.196 41.845 42.059 -0.030 0.000 1.086 63 L HN 0.047 nan 8.230 nan 0.000 0.482 64 K N 1.035 121.441 120.400 0.010 0.000 2.067 64 K HA -0.332 3.988 4.320 0.001 0.000 0.226 64 K C 2.137 178.719 176.600 -0.030 0.000 1.046 64 K CA 2.404 58.704 56.287 0.022 0.000 0.967 64 K CB -1.207 31.343 32.500 0.082 0.000 0.749 64 K HN 0.470 nan 8.250 nan 0.000 0.456 65 S N 0.909 116.603 115.700 -0.010 0.000 2.428 65 S HA -0.223 4.248 4.470 0.001 0.000 0.240 65 S C 1.624 176.196 174.600 -0.047 0.000 1.036 65 S CA 1.832 60.022 58.200 -0.017 0.000 1.009 65 S CB -0.403 62.794 63.200 -0.005 0.000 0.803 65 S HN 0.553 nan 8.310 nan 0.000 0.486 66 R N -0.508 119.944 120.500 -0.080 0.000 2.549 66 R HA 0.547 4.888 4.340 0.001 0.000 0.399 66 R C -0.084 176.115 176.300 -0.168 0.000 0.964 66 R CA -0.337 55.703 56.100 -0.100 0.000 1.173 66 R CB -0.172 30.088 30.300 -0.066 0.000 1.535 66 R HN 0.469 nan 8.270 nan 0.000 0.551 67 I N 1.330 121.734 120.570 -0.277 0.000 2.607 67 I HA 0.447 4.618 4.170 0.001 0.000 0.305 67 I C -1.058 174.701 176.117 -0.597 0.000 0.995 67 I CA -0.726 60.316 61.300 -0.428 0.000 1.148 67 I CB 2.185 39.870 38.000 -0.525 0.000 1.323 67 I HN 0.159 nan 8.210 nan 0.000 0.461 68 S N 7.129 122.561 115.700 -0.447 0.000 2.566 68 S HA 0.584 5.055 4.470 0.001 0.000 0.273 68 S C -0.871 173.713 174.600 -0.026 0.000 1.157 68 S CA -0.515 57.541 58.200 -0.240 0.000 0.938 68 S CB 1.594 64.740 63.200 -0.089 0.000 1.087 68 S HN 0.419 nan 8.310 nan 0.000 0.474 69 I N 2.959 123.677 120.570 0.247 0.000 2.478 69 I HA 0.511 4.682 4.170 0.001 0.000 0.287 69 I C 0.186 176.510 176.117 0.345 0.000 1.042 69 I CA -0.340 61.175 61.300 0.358 0.000 1.067 69 I CB 2.161 40.472 38.000 0.519 0.000 1.233 69 I HN 0.798 nan 8.210 nan 0.000 0.431 70 T N 3.315 118.086 114.554 0.362 0.000 2.773 70 T HA 0.842 5.193 4.350 0.001 0.000 0.278 70 T C -0.488 174.418 174.700 0.344 0.000 1.011 70 T CA -0.906 61.395 62.100 0.336 0.000 1.014 70 T CB 2.473 71.546 68.868 0.341 0.000 1.293 70 T HN 0.769 nan 8.240 nan 0.000 0.554 71 R N -0.659 120.019 120.500 0.296 0.000 2.795 71 R HA 0.684 5.024 4.340 0.001 0.000 0.268 71 R C -1.954 174.518 176.300 0.286 0.000 1.041 71 R CA -0.939 55.240 56.100 0.132 0.000 0.927 71 R CB 1.190 31.544 30.300 0.092 0.000 1.235 71 R HN 0.604 nan 8.270 nan 0.000 0.463 72 D N 1.100 121.609 120.400 0.181 0.000 2.363 72 D HA 0.076 4.716 4.640 0.001 0.000 0.258 72 D C 0.446 176.823 176.300 0.128 0.000 1.259 72 D CA -0.268 53.881 54.000 0.249 0.000 0.921 72 D CB 1.570 42.624 40.800 0.423 0.000 1.201 72 D HN 0.703 nan 8.370 nan 0.000 0.524 73 T N -0.768 113.845 114.554 0.098 0.000 2.869 73 T HA -0.209 4.142 4.350 0.001 0.000 0.270 73 T C 1.742 176.475 174.700 0.055 0.000 1.082 73 T CA 1.626 63.765 62.100 0.064 0.000 1.123 73 T CB -0.160 68.738 68.868 0.050 0.000 0.856 73 T HN 0.249 nan 8.240 nan 0.000 0.499 74 S N 1.158 116.898 115.700 0.068 0.000 2.470 74 S HA 0.137 4.607 4.470 0.001 0.000 0.225 74 S C 1.771 176.406 174.600 0.059 0.000 1.006 74 S CA 0.044 58.276 58.200 0.054 0.000 0.934 74 S CB -0.203 63.029 63.200 0.054 0.000 0.778 74 S HN 0.601 nan 8.310 nan 0.000 0.517 75 K N 1.007 121.456 120.400 0.082 0.000 2.355 75 K HA 0.268 4.589 4.320 0.001 0.000 0.198 75 K C 0.005 176.645 176.600 0.067 0.000 1.039 75 K CA -0.054 56.283 56.287 0.084 0.000 1.075 75 K CB -0.022 32.556 32.500 0.130 0.000 0.870 75 K HN 0.444 nan 8.250 nan 0.000 0.540 76 N N 2.455 121.191 118.700 0.061 0.000 2.746 76 N HA -0.189 4.552 4.740 0.001 0.000 0.250 76 N C -1.412 174.134 175.510 0.060 0.000 1.055 76 N CA 0.289 53.374 53.050 0.058 0.000 0.699 76 N CB -0.465 38.050 38.487 0.048 0.000 0.919 76 N HN 0.395 nan 8.380 nan 0.000 0.548 77 Q N 0.210 120.018 119.800 0.014 0.000 2.309 77 Q HA 0.538 4.879 4.340 0.001 0.000 0.273 77 Q C -1.048 174.718 176.000 -0.390 0.000 1.040 77 Q CA -1.034 54.702 55.803 -0.112 0.000 0.834 77 Q CB 1.057 29.732 28.738 -0.105 0.000 1.345 77 Q HN 0.191 nan 8.270 nan 0.000 0.414 78 F N -0.152 119.490 119.950 -0.514 0.000 2.492 78 F HA 0.844 5.372 4.527 0.001 0.000 0.327 78 F C -1.296 174.221 175.800 -0.472 0.000 1.079 78 F CA -1.530 56.119 58.000 -0.585 0.000 0.967 78 F CB 0.803 39.717 39.000 -0.143 0.000 1.169 78 F HN 0.414 nan 8.300 nan 0.000 0.472 79 F N 2.120 122.300 119.950 0.383 0.000 2.507 79 F HA 0.711 5.239 4.527 0.001 0.000 0.327 79 F C -0.681 175.203 175.800 0.141 0.000 1.068 79 F CA -1.276 56.858 58.000 0.223 0.000 0.965 79 F CB 1.674 40.722 39.000 0.080 0.000 1.192 79 F HN 0.563 nan 8.300 nan 0.000 0.476 80 L N 2.232 123.357 121.223 -0.163 0.000 2.341 80 L HA 0.541 4.882 4.340 0.001 0.000 0.278 80 L C -0.945 175.699 176.870 -0.378 0.000 1.005 80 L CA -0.207 54.281 54.840 -0.586 0.000 0.818 80 L CB 1.657 42.704 42.059 -1.687 0.000 1.259 80 L HN 0.754 nan 8.230 nan 0.000 0.418 81 Q N 4.370 124.016 119.800 -0.258 0.000 2.375 81 Q HA 0.845 5.186 4.340 0.001 0.000 0.271 81 Q C -1.885 173.984 176.000 -0.218 0.000 1.074 81 Q CA -0.734 54.941 55.803 -0.212 0.000 0.808 81 Q CB 2.523 31.184 28.738 -0.127 0.000 1.327 81 Q HN 0.777 nan 8.270 nan 0.000 0.441 82 V N -0.976 118.932 119.914 -0.010 0.000 2.946 82 V HA 0.579 4.700 4.120 0.001 0.000 0.258 82 V C -0.894 175.214 176.094 0.025 0.000 1.726 82 V CA -0.392 61.914 62.300 0.010 0.000 0.940 82 V CB 0.906 32.728 31.823 -0.001 0.000 1.309 82 V HN 0.916 nan 8.190 nan 0.000 0.458 83 T N -1.280 113.301 114.554 0.045 0.000 2.927 83 T HA 0.607 4.958 4.350 0.001 0.000 0.286 83 T C 1.227 175.968 174.700 0.068 0.000 1.040 83 T CA 0.068 62.195 62.100 0.045 0.000 1.010 83 T CB 1.468 70.358 68.868 0.037 0.000 1.177 83 T HN 2.027 nan 8.240 nan 0.000 0.546 84 T N -1.951 112.641 114.554 0.065 0.000 3.025 84 T HA -0.032 4.318 4.350 0.001 0.000 0.270 84 T C 1.112 175.873 174.700 0.102 0.000 1.126 84 T CA 1.039 63.191 62.100 0.086 0.000 1.105 84 T CB -0.665 68.246 68.868 0.072 0.000 0.884 84 T HN 0.759 nan 8.240 nan 0.000 0.522 85 E N 0.856 121.106 120.200 0.084 0.000 2.511 85 E HA -0.003 4.347 4.350 0.001 0.000 0.196 85 E C 0.868 177.579 176.600 0.186 0.000 1.066 85 E CA 0.223 56.671 56.400 0.079 0.000 0.871 85 E CB 0.090 29.799 29.700 0.015 0.000 0.863 85 E HN 0.560 nan 8.360 nan 0.000 0.520 86 D N 0.663 121.191 120.400 0.214 0.000 2.369 86 D HA 0.008 4.649 4.640 0.001 0.000 0.211 86 D C -0.105 176.398 176.300 0.338 0.000 1.077 86 D CA 0.289 54.473 54.000 0.307 0.000 0.842 86 D CB 0.527 41.455 40.800 0.213 0.000 0.947 86 D HN -0.024 nan 8.370 nan 0.000 0.509 87 T N 1.467 116.188 114.554 0.279 0.000 2.853 87 T HA 0.469 4.820 4.350 0.001 0.000 0.298 87 T C 0.276 175.131 174.700 0.259 0.000 0.978 87 T CA -0.052 62.197 62.100 0.248 0.000 1.152 87 T CB 1.257 70.247 68.868 0.203 0.000 0.914 87 T HN 0.149 nan 8.240 nan 0.000 0.539 88 A N 2.968 125.903 122.820 0.192 0.000 2.490 88 A HA 0.622 4.943 4.320 0.001 0.000 0.292 88 A C -0.455 177.112 177.584 -0.030 0.000 1.047 88 A CA -1.056 50.963 52.037 -0.031 0.000 0.632 88 A CB 0.652 19.368 19.000 -0.474 0.000 1.323 88 A HN 0.558 nan 8.150 nan 0.000 0.448 89 T N 1.421 115.880 114.554 -0.158 0.000 2.767 89 T HA 0.577 4.928 4.350 0.001 0.000 0.288 89 T C -1.259 173.276 174.700 -0.275 0.000 0.963 89 T CA 0.515 62.525 62.100 -0.150 0.000 1.019 89 T CB -0.077 68.669 68.868 -0.204 0.000 0.923 89 T HN 0.327 nan 8.240 nan 0.000 0.468 90 Y N 2.361 122.554 120.300 -0.177 0.000 2.330 90 Y HA 0.509 5.059 4.550 0.001 0.000 0.336 90 Y C -0.279 175.615 175.900 -0.010 0.000 1.036 90 Y CA -1.030 57.061 58.100 -0.014 0.000 1.125 90 Y CB 0.842 39.318 38.460 0.028 0.000 1.194 90 Y HN 0.580 nan 8.280 nan 0.000 0.469 91 Y N 1.320 121.809 120.300 0.316 0.000 2.524 91 Y HA 0.601 5.152 4.550 0.001 0.000 0.344 91 Y C -0.160 175.780 175.900 0.065 0.000 1.012 91 Y CA -1.326 56.905 58.100 0.219 0.000 1.068 91 Y CB 1.597 40.210 38.460 0.254 0.000 1.249 91 Y HN 0.678 nan 8.280 nan 0.000 0.468 92 c N 0.728 119.306 118.600 -0.037 0.000 2.417 92 c HA 1.025 5.596 4.570 0.001 0.000 0.324 92 c C -0.235 173.679 174.090 -0.294 0.000 1.240 92 c CA -0.789 55.247 56.329 -0.488 0.000 1.632 92 c CB 0.093 41.955 42.510 -1.081 0.000 2.241 92 c HN 1.007 nan 8.230 nan 0.000 0.499 93 A N 2.164 124.774 122.820 -0.351 0.000 2.556 93 A HA 0.917 5.237 4.320 0.001 0.000 0.294 93 A C -0.737 176.662 177.584 -0.308 0.000 1.091 93 A CA -0.197 51.593 52.037 -0.411 0.000 0.704 93 A CB 1.715 20.076 19.000 -1.066 0.000 1.300 93 A HN 1.478 nan 8.150 nan 0.000 0.406 94 S N -0.024 115.548 115.700 -0.213 0.000 2.547 94 S HA 0.870 5.341 4.470 0.001 0.000 0.281 94 S C -1.443 173.063 174.600 -0.156 0.000 1.118 94 S CA -0.364 57.688 58.200 -0.247 0.000 0.947 94 S CB 0.827 64.053 63.200 0.042 0.000 1.053 94 S HN 1.638 nan 8.310 nan 0.000 0.482 95 Y N 0.579 120.883 120.300 0.007 0.000 2.741 95 Y HA 0.730 5.281 4.550 0.001 0.000 0.339 95 Y C -1.691 174.217 175.900 0.013 0.000 1.226 95 Y CA -1.366 56.729 58.100 -0.008 0.000 1.072 95 Y CB 0.550 38.992 38.460 -0.030 0.000 1.331 95 Y HN 0.480 nan 8.280 nan 0.000 0.453 96 D N 0.328 120.893 120.400 0.274 0.000 2.696 96 D HA 0.282 4.922 4.640 0.001 0.000 0.251 96 D C -0.420 176.021 176.300 0.236 0.000 1.188 96 D CA -0.433 53.715 54.000 0.247 0.000 0.876 96 D CB 1.524 42.474 40.800 0.250 0.000 1.334 96 D HN 0.628 nan 8.370 nan 0.000 0.540 97 D N 2.416 122.948 120.400 0.221 0.000 2.392 97 D HA -0.105 4.536 4.640 0.001 0.000 0.228 97 D C 0.517 176.918 176.300 0.169 0.000 1.003 97 D CA 0.602 54.687 54.000 0.141 0.000 0.917 97 D CB 0.351 41.212 40.800 0.103 0.000 0.890 97 D HN 0.503 nan 8.370 nan 0.000 0.532 98 Y N -0.119 120.218 120.300 0.061 0.000 2.569 98 Y HA 0.042 4.593 4.550 0.001 0.000 0.278 98 Y C 2.016 177.949 175.900 0.054 0.000 1.130 98 Y CA 0.788 58.916 58.100 0.047 0.000 1.280 98 Y CB -0.163 38.325 38.460 0.048 0.000 1.379 98 Y HN -0.200 nan 8.280 nan 0.000 0.508 99 T N -0.427 114.193 114.554 0.111 0.000 4.128 99 T HA 0.038 4.389 4.350 0.001 0.000 0.196 99 T C -0.695 174.002 174.700 -0.006 0.000 0.785 99 T CA 1.006 63.122 62.100 0.026 0.000 2.485 99 T CB -0.800 68.190 68.868 0.203 0.000 1.654 99 T HN 0.281 nan 8.240 nan 0.000 0.306 100 F N 0.368 120.233 119.950 -0.141 0.000 2.117 100 F HA -0.036 4.491 4.527 0.001 0.000 0.474 100 F C -0.621 175.018 175.800 -0.269 0.000 1.237 100 F CA 0.803 58.648 58.000 -0.258 0.000 1.530 100 F CB -0.589 38.113 39.000 -0.497 0.000 2.435 100 F HN 0.517 nan 8.300 nan 0.000 0.727 101 T N 6.082 120.153 114.554 -0.805 0.000 3.395 101 T HA 0.652 5.002 4.350 0.001 0.000 0.330 101 T C -1.789 172.378 174.700 -0.888 0.000 1.076 101 T CA -0.433 61.354 62.100 -0.522 0.000 1.070 101 T CB 0.505 69.240 68.868 -0.221 0.000 1.119 101 T HN 0.583 nan 8.240 nan 0.000 0.462 102 Y N 2.522 122.701 120.300 -0.201 0.000 2.441 102 Y HA 0.671 5.222 4.550 0.001 0.000 0.334 102 Y C -1.037 174.918 175.900 0.091 0.000 1.061 102 Y CA -0.949 57.094 58.100 -0.095 0.000 1.032 102 Y CB 1.558 39.846 38.460 -0.287 0.000 1.266 102 Y HN 0.629 nan 8.280 nan 0.000 0.441 103 W N 1.261 122.613 121.300 0.086 0.000 2.761 103 W HA 0.714 5.375 4.660 0.001 0.000 0.340 103 W C 0.482 177.069 176.519 0.113 0.000 1.072 103 W CA -0.907 56.489 57.345 0.085 0.000 1.215 103 W CB 1.774 31.239 29.460 0.008 0.000 1.420 103 W HN 0.689 nan 8.180 nan 0.000 0.519 104 G N 0.401 109.402 108.800 0.336 0.000 2.516 104 G HA2 0.253 4.214 3.960 0.001 0.000 0.276 104 G HA3 0.253 4.214 3.960 0.001 0.000 0.276 104 G C 0.448 175.557 174.900 0.349 0.000 1.390 104 G CA -0.184 45.068 45.100 0.253 0.000 1.050 104 G HN 0.614 nan 8.290 nan 0.000 0.519 105 Q N -1.784 118.156 119.800 0.233 0.000 2.376 105 Q HA 0.410 4.750 4.340 0.001 0.000 0.206 105 Q C 0.968 177.073 176.000 0.174 0.000 0.921 105 Q CA 0.551 56.481 55.803 0.211 0.000 0.911 105 Q CB 0.178 28.981 28.738 0.108 0.000 1.032 105 Q HN 1.506 nan 8.270 nan 0.000 0.510 106 G N -0.097 108.741 108.800 0.062 0.000 2.692 106 G HA2 -0.112 3.849 3.960 0.001 0.000 0.686 106 G HA3 -0.112 3.849 3.960 0.001 0.000 0.686 106 G C -0.851 173.946 174.900 -0.173 0.000 1.243 106 G CA -0.232 44.657 45.100 -0.351 0.000 0.782 106 G HN 0.279 nan 8.290 nan 0.000 0.625 107 T N 0.608 115.074 114.554 -0.148 0.000 2.921 107 T HA 0.558 4.908 4.350 0.001 0.000 0.297 107 T C -0.353 174.330 174.700 -0.029 0.000 1.013 107 T CA -0.394 61.675 62.100 -0.052 0.000 0.990 107 T CB 1.198 70.068 68.868 0.003 0.000 1.023 107 T HN 1.615 nan 8.240 nan 0.000 0.447 108 L N 6.202 127.407 121.223 -0.031 0.000 2.331 108 L HA 0.723 5.064 4.340 0.001 0.000 0.278 108 L C -1.011 175.874 176.870 0.025 0.000 1.106 108 L CA 0.103 54.944 54.840 0.001 0.000 0.824 108 L CB 0.907 42.952 42.059 -0.024 0.000 1.142 108 L HN 0.456 nan 8.230 nan 0.000 0.443 109 V N 4.461 124.430 119.914 0.091 0.000 2.443 109 V HA 0.470 4.591 4.120 0.001 0.000 0.293 109 V C -0.221 175.928 176.094 0.092 0.000 1.021 109 V CA -0.487 61.848 62.300 0.058 0.000 0.848 109 V CB 1.839 33.659 31.823 -0.005 0.000 0.998 109 V HN 0.891 nan 8.190 nan 0.000 0.424 110 T N 4.456 119.039 114.554 0.049 0.000 2.771 110 T HA 0.554 4.905 4.350 0.001 0.000 0.281 110 T C -0.289 174.470 174.700 0.098 0.000 0.982 110 T CA -0.427 61.723 62.100 0.083 0.000 0.978 110 T CB 1.673 70.560 68.868 0.033 0.000 0.930 110 T HN 0.303 nan 8.240 nan 0.000 0.447 111 V N 3.231 123.221 119.914 0.127 0.000 2.350 111 V HA 0.776 4.896 4.120 0.001 0.000 0.276 111 V C 0.143 176.324 176.094 0.144 0.000 1.028 111 V CA -0.261 62.105 62.300 0.110 0.000 0.860 111 V CB 1.097 32.978 31.823 0.096 0.000 0.990 111 V HN 0.985 nan 8.190 nan 0.000 0.453 112 S N 3.178 118.967 115.700 0.149 0.000 2.597 112 S HA 0.619 5.090 4.470 0.001 0.000 0.274 112 S C 0.534 175.201 174.600 0.112 0.000 1.132 112 S CA 0.287 58.580 58.200 0.156 0.000 0.835 112 S CB 1.688 65.064 63.200 0.293 0.000 1.092 112 S HN 0.925 nan 8.310 nan 0.000 0.457 113 A N 2.045 124.892 122.820 0.045 0.000 2.021 113 A HA 0.651 4.972 4.320 0.001 0.000 0.216 113 A C 1.330 178.903 177.584 -0.020 0.000 1.163 113 A CA 1.053 53.097 52.037 0.011 0.000 0.676 113 A CB -1.125 17.866 19.000 -0.014 0.000 0.818 113 A HN 1.660 nan 8.150 nan 0.000 0.453 114 A N 0.782 123.539 122.820 -0.105 0.000 2.583 114 A HA 0.325 4.646 4.320 0.001 0.000 0.231 114 A C 0.461 177.998 177.584 -0.079 0.000 1.065 114 A CA 0.686 52.555 52.037 -0.281 0.000 0.760 114 A CB -0.171 18.283 19.000 -0.910 0.000 1.001 114 A HN 0.662 nan 8.150 nan 0.000 0.509 115 K N 0.958 121.318 120.400 -0.067 0.000 2.123 115 K HA 0.536 4.857 4.320 0.001 0.000 0.259 115 K C -0.435 176.299 176.600 0.223 0.000 0.960 115 K CA -0.463 55.875 56.287 0.085 0.000 0.872 115 K CB 0.921 33.446 32.500 0.041 0.000 1.079 115 K HN 0.415 nan 8.250 nan 0.000 0.440 116 T N 2.445 117.163 114.554 0.272 0.000 2.905 116 T HA 0.030 4.381 4.350 0.001 0.000 0.299 116 T C -0.478 174.385 174.700 0.270 0.000 1.024 116 T CA 0.321 62.615 62.100 0.322 0.000 1.151 116 T CB 0.093 69.076 68.868 0.192 0.000 0.987 116 T HN 0.620 nan 8.240 nan 0.000 0.535 117 T N 6.414 121.179 114.554 0.352 0.000 3.011 117 T HA 0.411 4.762 4.350 0.001 0.000 0.303 117 T C -2.599 172.274 174.700 0.289 0.000 0.997 117 T CA -1.148 61.104 62.100 0.255 0.000 1.007 117 T CB 1.946 70.929 68.868 0.191 0.000 1.017 117 T HN 0.328 nan 8.240 nan 0.000 0.443 118 P HA 0.238 nan 4.420 nan 0.000 0.269 118 P C -2.668 174.698 177.300 0.111 0.000 1.215 118 P CA -1.261 61.969 63.100 0.217 0.000 0.780 118 P CB -0.056 31.730 31.700 0.143 0.000 0.898 119 P HA 0.173 nan 4.420 nan 0.000 0.278 119 P C -0.603 176.672 177.300 -0.041 0.000 1.258 119 P CA -0.317 62.798 63.100 0.025 0.000 0.811 119 P CB 0.794 32.435 31.700 -0.097 0.000 1.063 120 S N -0.112 115.541 115.700 -0.079 0.000 2.475 120 S HA 0.467 4.938 4.470 0.001 0.000 0.298 120 S C -0.271 174.054 174.600 -0.460 0.000 1.119 120 S CA -0.576 57.461 58.200 -0.271 0.000 1.085 120 S CB 0.921 63.982 63.200 -0.232 0.000 1.028 120 S HN 0.207 nan 8.310 nan 0.000 0.489 121 V N 3.986 123.556 119.914 -0.573 0.000 2.540 121 V HA 0.528 4.649 4.120 0.001 0.000 0.302 121 V C -1.571 174.182 176.094 -0.570 0.000 1.035 121 V CA -0.695 61.330 62.300 -0.458 0.000 0.873 121 V CB 1.008 32.688 31.823 -0.238 0.000 0.992 121 V HN 0.830 nan 8.190 nan 0.000 0.428 122 Y N 5.153 125.467 120.300 0.023 0.000 2.391 122 Y HA 0.569 5.120 4.550 0.001 0.000 0.341 122 Y C -2.400 173.528 175.900 0.046 0.000 0.965 122 Y CA -3.048 55.071 58.100 0.032 0.000 1.067 122 Y CB 2.266 40.750 38.460 0.039 0.000 1.199 122 Y HN 0.413 nan 8.280 nan 0.000 0.450 123 P HA 0.249 nan 4.420 nan 0.000 0.280 123 P C -0.923 176.479 177.300 0.169 0.000 1.244 123 P CA -0.132 63.066 63.100 0.164 0.000 0.784 123 P CB 1.480 33.257 31.700 0.129 0.000 0.913 124 L N 2.889 124.221 121.223 0.182 0.000 2.283 124 L HA 0.555 4.896 4.340 0.001 0.000 0.281 124 L C 0.666 177.610 176.870 0.123 0.000 1.033 124 L CA -0.648 54.278 54.840 0.144 0.000 0.848 124 L CB 1.104 43.255 42.059 0.153 0.000 1.226 124 L HN 0.385 nan 8.230 nan 0.000 0.429 125 A N 4.858 127.733 122.820 0.091 0.000 2.294 125 A HA 0.885 5.206 4.320 0.001 0.000 0.330 125 A C -2.352 175.262 177.584 0.050 0.000 1.133 125 A CA -1.442 50.638 52.037 0.071 0.000 0.836 125 A CB 0.531 19.570 19.000 0.064 0.000 1.190 125 A HN 0.416 nan 8.150 nan 0.000 0.492 126 P HA 0.236 nan 4.420 nan 0.000 0.272 126 P C 0.934 178.247 177.300 0.022 0.000 1.248 126 P CA 0.455 63.570 63.100 0.026 0.000 0.799 126 P CB 0.558 32.270 31.700 0.020 0.000 0.997 127 G N -1.000 107.809 108.800 0.015 0.000 2.762 127 G HA2 0.144 4.105 3.960 0.001 0.000 0.209 127 G HA3 0.144 4.105 3.960 0.001 0.000 0.209 127 G C 0.342 175.248 174.900 0.010 0.000 1.134 127 G CA 0.674 45.781 45.100 0.012 0.000 0.781 127 G HN 0.616 nan 8.290 nan 0.000 0.528 128 S N -2.307 113.399 115.700 0.010 0.000 4.487 128 S HA 0.291 4.761 4.470 0.001 0.000 0.061 128 S C 1.388 175.992 174.600 0.007 0.000 0.856 128 S CA 0.817 59.022 58.200 0.008 0.000 0.965 128 S CB -1.070 62.133 63.200 0.006 0.000 0.573 128 S HN 0.724 nan 8.310 nan 0.000 0.780 129 A N 2.426 125.251 122.820 0.008 0.000 1.845 129 A HA 0.555 4.876 4.320 0.001 0.000 0.215 129 A C 1.789 179.375 177.584 0.005 0.000 1.195 129 A CA 1.431 53.472 52.037 0.006 0.000 0.616 129 A CB -1.354 17.650 19.000 0.007 0.000 0.832 129 A HN 1.745 nan 8.150 nan 0.000 0.443 134 T N 0.582 115.136 114.554 0.000 0.000 3.556 134 T HA 0.170 4.520 4.350 0.001 0.000 0.204 134 T C 0.748 175.447 174.700 -0.001 0.000 0.896 134 T CA 0.338 62.438 62.100 -0.000 0.000 1.380 134 T CB -1.178 67.689 68.868 -0.000 0.000 1.584 134 T HN 0.482 nan 8.240 nan 0.000 0.411 135 N N 3.001 121.700 118.700 -0.002 0.000 2.024 135 N HA -0.124 4.616 4.740 0.001 0.000 0.282 135 N C 0.980 176.488 175.510 -0.003 0.000 1.234 135 N CA 0.888 53.936 53.050 -0.002 0.000 0.817 135 N CB 0.300 38.785 38.487 -0.003 0.000 1.051 135 N HN 0.697 nan 8.380 nan 0.000 0.478 136 S N 0.268 115.966 115.700 -0.004 0.000 2.555 136 S HA -0.007 4.464 4.470 0.001 0.000 0.230 136 S C 0.821 175.417 174.600 -0.008 0.000 0.978 136 S CA 0.214 58.411 58.200 -0.005 0.000 0.934 136 S CB -0.029 63.168 63.200 -0.005 0.000 0.766 136 S HN 0.544 nan 8.310 nan 0.000 0.533 137 M N 1.577 121.172 119.600 -0.009 0.000 2.578 137 M HA 0.579 5.060 4.480 0.001 0.000 0.321 137 M C -0.964 175.327 176.300 -0.014 0.000 1.182 137 M CA -0.859 54.433 55.300 -0.013 0.000 0.965 137 M CB 1.752 34.345 32.600 -0.012 0.000 1.694 137 M HN -0.086 nan 8.290 nan 0.000 0.461 138 V N 1.089 120.990 119.914 -0.022 0.000 2.638 138 V HA 0.490 4.611 4.120 0.001 0.000 0.306 138 V C -0.322 175.750 176.094 -0.037 0.000 1.052 138 V CA -0.648 61.639 62.300 -0.021 0.000 0.885 138 V CB 2.251 34.064 31.823 -0.018 0.000 0.999 138 V HN 0.898 nan 8.190 nan 0.000 0.424 139 T N 6.344 120.882 114.554 -0.027 0.000 2.794 139 T HA 0.750 5.100 4.350 0.001 0.000 0.280 139 T C -0.299 174.383 174.700 -0.029 0.000 0.987 139 T CA -0.204 61.873 62.100 -0.037 0.000 0.993 139 T CB 0.904 69.766 68.868 -0.010 0.000 0.939 139 T HN 0.364 nan 8.240 nan 0.000 0.449 140 L N 1.427 122.607 121.223 -0.072 0.000 2.235 140 L HA 0.989 5.330 4.340 0.001 0.000 0.260 140 L C 0.571 177.466 176.870 0.040 0.000 1.025 140 L CA -1.103 53.729 54.840 -0.014 0.000 0.836 140 L CB 2.057 44.093 42.059 -0.039 0.000 1.395 140 L HN 0.809 nan 8.230 nan 0.000 0.443 141 G N -1.060 107.880 108.800 0.234 0.000 2.559 141 G HA2 0.525 4.486 3.960 0.001 0.000 0.291 141 G HA3 0.525 4.486 3.960 0.001 0.000 0.291 141 G C -2.398 172.795 174.900 0.489 0.000 1.424 141 G CA -0.307 45.033 45.100 0.400 0.000 0.786 141 G HN 0.574 nan 8.290 nan 0.000 0.485 142 c N -0.121 118.733 118.600 0.424 0.000 2.535 142 c HA 0.709 5.279 4.570 0.001 0.000 0.319 142 c C -0.938 173.267 174.090 0.192 0.000 1.171 142 c CA -0.631 55.830 56.329 0.220 0.000 1.394 142 c CB 0.897 43.409 42.510 0.004 0.000 1.990 142 c HN 0.795 nan 8.230 nan 0.000 0.466 143 L N 5.619 126.945 121.223 0.172 0.000 2.287 143 L HA 0.724 5.064 4.340 0.001 0.000 0.287 143 L C -0.671 176.270 176.870 0.119 0.000 1.022 143 L CA 0.049 55.001 54.840 0.188 0.000 0.814 143 L CB 1.436 43.653 42.059 0.263 0.000 1.217 143 L HN 0.473 nan 8.230 nan 0.000 0.420 144 V N 6.222 126.209 119.914 0.121 0.000 2.293 144 V HA 0.496 4.617 4.120 0.001 0.000 0.275 144 V C -0.160 176.065 176.094 0.218 0.000 1.021 144 V CA -0.628 61.725 62.300 0.089 0.000 0.815 144 V CB 0.684 32.528 31.823 0.034 0.000 1.025 144 V HN 0.832 nan 8.190 nan 0.000 0.448 145 K N 2.460 122.965 120.400 0.175 0.000 2.435 145 K HA 0.832 5.153 4.320 0.001 0.000 0.251 145 K C 0.427 177.120 176.600 0.155 0.000 0.954 145 K CA -0.282 56.121 56.287 0.194 0.000 0.820 145 K CB 2.274 34.882 32.500 0.180 0.000 1.292 145 K HN 0.804 nan 8.250 nan 0.000 0.436 146 G N 0.975 109.828 108.800 0.089 0.000 2.132 146 G HA2 -0.264 3.697 3.960 0.001 0.000 0.228 146 G HA3 -0.264 3.697 3.960 0.001 0.000 0.228 146 G C -0.534 174.420 174.900 0.091 0.000 1.000 146 G CA 0.668 45.803 45.100 0.059 0.000 0.693 146 G HN 0.815 nan 8.290 nan 0.000 0.515 147 Y N -1.593 118.741 120.300 0.056 0.000 2.519 147 Y HA 0.878 5.428 4.550 0.001 0.000 0.324 147 Y C -0.379 175.677 175.900 0.260 0.000 1.214 147 Y CA -2.744 55.360 58.100 0.006 0.000 1.260 147 Y CB 1.352 39.611 38.460 -0.334 0.000 1.311 147 Y HN 0.496 nan 8.280 nan 0.000 0.505 148 F N 2.630 122.731 119.950 0.253 0.000 2.680 148 F HA 0.493 5.021 4.527 0.001 0.000 0.315 148 F C -3.063 173.006 175.800 0.447 0.000 1.099 148 F CA -1.693 56.506 58.000 0.332 0.000 1.033 148 F CB 1.978 41.067 39.000 0.148 0.000 1.285 148 F HN 0.484 nan 8.300 nan 0.000 0.457 149 P HA 0.289 nan 4.420 nan 0.000 0.325 149 P C -1.035 176.255 177.300 -0.016 0.000 1.298 149 P CA -0.271 62.423 63.100 -0.676 0.000 0.771 149 P CB 1.336 32.503 31.700 -0.888 0.000 1.389 150 E N 0.216 120.281 120.200 -0.224 0.000 2.390 150 E HA 0.270 4.621 4.350 0.001 0.000 0.261 150 E C -1.754 174.813 176.600 -0.054 0.000 1.076 150 E CA -0.825 55.484 56.400 -0.151 0.000 0.905 150 E CB 0.054 29.555 29.700 -0.331 0.000 0.984 150 E HN 0.439 nan 8.360 nan 0.000 0.427 151 P HA 0.405 nan 4.420 nan 0.000 0.320 151 P C -1.129 176.139 177.300 -0.053 0.000 1.236 151 P CA -0.590 62.481 63.100 -0.048 0.000 0.892 151 P CB 1.465 33.124 31.700 -0.067 0.000 1.360 152 V N -4.435 115.369 119.914 -0.182 0.000 2.914 152 V HA 0.780 4.900 4.120 0.001 0.000 0.314 152 V C -0.579 175.425 176.094 -0.150 0.000 1.084 152 V CA -0.550 61.611 62.300 -0.233 0.000 0.963 152 V CB 1.416 32.918 31.823 -0.534 0.000 1.025 152 V HN 0.488 nan 8.190 nan 0.000 0.432 153 T N 2.669 117.148 114.554 -0.126 0.000 2.786 153 T HA 0.724 5.074 4.350 0.001 0.000 0.283 153 T C -0.188 174.442 174.700 -0.117 0.000 0.992 153 T CA -0.287 61.755 62.100 -0.097 0.000 0.954 153 T CB 1.407 70.230 68.868 -0.075 0.000 0.934 153 T HN 0.712 nan 8.240 nan 0.000 0.440 163 S N -0.558 115.155 115.700 0.021 0.000 3.476 163 S HA -0.193 4.278 4.470 0.001 0.000 0.309 163 S C 1.302 175.912 174.600 0.018 0.000 1.222 163 S CA 1.952 60.155 58.200 0.004 0.000 0.922 163 S CB -1.339 61.861 63.200 0.001 0.000 1.023 163 S HN 1.054 nan 8.310 nan 0.000 0.591 164 G N -0.113 108.713 108.800 0.043 0.000 2.259 164 G HA2 -0.321 3.640 3.960 0.001 0.000 0.217 164 G HA3 -0.321 3.640 3.960 0.001 0.000 0.217 164 G C 0.990 175.919 174.900 0.048 0.000 1.001 164 G CA 1.043 46.169 45.100 0.043 0.000 0.627 164 G HN 1.397 nan 8.290 nan 0.000 0.501 165 S N -0.743 114.986 115.700 0.048 0.000 2.407 165 S HA 0.007 4.478 4.470 0.001 0.000 0.235 165 S C 1.054 175.683 174.600 0.048 0.000 1.036 165 S CA 1.948 60.173 58.200 0.042 0.000 1.013 165 S CB -0.140 63.086 63.200 0.044 0.000 0.820 165 S HN 1.356 nan 8.310 nan 0.000 0.476 166 L N 1.267 122.538 121.223 0.080 0.000 2.325 166 L HA 0.630 4.971 4.340 0.001 0.000 0.281 166 L C 0.320 177.234 176.870 0.072 0.000 1.004 166 L CA 0.604 55.485 54.840 0.069 0.000 0.823 166 L CB 1.816 43.932 42.059 0.094 0.000 1.236 166 L HN 0.192 nan 8.230 nan 0.000 0.415 167 S N -0.033 115.675 115.700 0.012 0.000 2.456 167 S HA 0.017 4.488 4.470 0.001 0.000 0.282 167 S C 1.360 175.922 174.600 -0.063 0.000 1.057 167 S CA 0.293 58.489 58.200 -0.007 0.000 1.321 167 S CB -0.109 63.093 63.200 0.004 0.000 1.117 167 S HN 0.484 nan 8.310 nan 0.000 0.584 168 S N 2.053 117.718 115.700 -0.058 0.000 2.407 168 S HA 0.036 4.506 4.470 0.001 0.000 0.244 168 S C 1.240 175.777 174.600 -0.106 0.000 1.077 168 S CA 1.875 60.034 58.200 -0.069 0.000 1.159 168 S CB -0.998 62.169 63.200 -0.054 0.000 1.045 168 S HN 1.025 nan 8.310 nan 0.000 0.438 172 H N 1.207 120.181 119.070 -0.159 0.000 2.800 172 H HA 0.630 5.187 4.556 0.001 0.000 0.322 172 H C -0.357 174.715 175.328 -0.427 0.000 0.979 172 H CA -0.300 55.553 56.048 -0.326 0.000 1.277 172 H CB 1.876 31.390 29.762 -0.414 0.000 1.484 172 H HN 0.558 nan 8.280 nan 0.000 0.512 173 T N 4.708 119.116 114.554 -0.245 0.000 2.770 173 T HA 0.252 4.602 4.350 0.001 0.000 0.297 173 T C -0.197 174.372 174.700 -0.218 0.000 0.997 173 T CA -0.608 61.416 62.100 -0.127 0.000 0.949 173 T CB -0.124 68.752 68.868 0.014 0.000 0.941 173 T HN 0.239 nan 8.240 nan 0.000 0.457 174 F N 4.205 124.234 119.950 0.131 0.000 2.429 174 F HA 0.339 4.867 4.527 0.001 0.000 0.348 174 F C -1.712 174.147 175.800 0.098 0.000 1.109 174 F CA -2.473 55.592 58.000 0.108 0.000 1.232 174 F CB -0.083 38.979 39.000 0.103 0.000 1.157 174 F HN 0.327 nan 8.300 nan 0.000 0.564 175 P HA 0.101 nan 4.420 nan 0.000 0.264 175 P C -0.744 176.673 177.300 0.195 0.000 1.193 175 P CA -0.139 63.066 63.100 0.176 0.000 0.763 175 P CB 0.455 32.245 31.700 0.152 0.000 0.810 176 A N 3.444 126.366 122.820 0.170 0.000 2.498 176 A HA 0.285 4.605 4.320 0.001 0.000 0.239 176 A C -0.021 177.709 177.584 0.244 0.000 1.068 176 A CA 0.097 52.262 52.037 0.213 0.000 0.766 176 A CB -0.035 19.062 19.000 0.162 0.000 1.003 176 A HN 0.395 nan 8.150 nan 0.000 0.497 177 V N 3.094 123.156 119.914 0.246 0.000 2.555 177 V HA 0.337 4.457 4.120 0.001 0.000 0.302 177 V C -0.360 175.831 176.094 0.161 0.000 1.038 177 V CA -0.604 61.810 62.300 0.191 0.000 0.887 177 V CB 1.520 33.407 31.823 0.106 0.000 0.991 177 V HN 0.794 nan 8.190 nan 0.000 0.434 178 L N 4.573 125.836 121.223 0.066 0.000 2.260 178 L HA 0.506 4.847 4.340 0.001 0.000 0.289 178 L C -0.132 176.659 176.870 -0.133 0.000 1.057 178 L CA 0.648 55.358 54.840 -0.215 0.000 0.811 178 L CB 0.769 42.679 42.059 -0.249 0.000 1.184 178 L HN 0.648 nan 8.230 nan 0.000 0.429 179 Q N 4.334 124.042 119.800 -0.154 0.000 2.891 179 Q HA 0.417 4.758 4.340 0.001 0.000 0.242 179 Q C -0.610 175.322 176.000 -0.114 0.000 0.959 179 Q CA 0.204 55.949 55.803 -0.096 0.000 0.707 179 Q CB 1.026 29.734 28.738 -0.051 0.000 1.283 179 Q HN 0.912 nan 8.270 nan 0.000 0.480 184 L N 0.490 121.518 121.223 -0.326 0.000 2.434 184 L HA 0.491 4.832 4.340 0.001 0.000 0.260 184 L C -1.074 175.572 176.870 -0.373 0.000 0.983 184 L CA -0.934 53.756 54.840 -0.250 0.000 0.820 184 L CB 2.018 43.993 42.059 -0.141 0.000 1.361 184 L HN -0.197 nan 8.230 nan 0.000 0.410 185 Y N -0.017 120.086 120.300 -0.329 0.000 2.387 185 Y HA 0.598 5.149 4.550 0.001 0.000 0.330 185 Y C 0.263 175.909 175.900 -0.423 0.000 1.133 185 Y CA -0.417 57.386 58.100 -0.494 0.000 1.152 185 Y CB 2.190 40.061 38.460 -0.982 0.000 1.215 185 Y HN 0.348 nan 8.280 nan 0.000 0.466 186 T N 4.466 119.047 114.554 0.044 0.000 2.881 186 T HA 0.630 4.981 4.350 0.001 0.000 0.290 186 T C -1.459 173.374 174.700 0.221 0.000 1.000 186 T CA -0.664 61.518 62.100 0.136 0.000 0.978 186 T CB 1.058 69.984 68.868 0.096 0.000 0.997 186 T HN 0.576 nan 8.240 nan 0.000 0.443 187 L N 2.403 123.793 121.223 0.279 0.000 2.415 187 L HA 0.899 5.239 4.340 0.001 0.000 0.256 187 L C -1.059 175.953 176.870 0.236 0.000 1.010 187 L CA -0.490 54.509 54.840 0.266 0.000 0.826 187 L CB 2.124 44.361 42.059 0.298 0.000 1.405 187 L HN 0.808 nan 8.230 nan 0.000 0.410 188 S N 1.041 116.911 115.700 0.282 0.000 2.588 188 S HA 0.791 5.262 4.470 0.001 0.000 0.275 188 S C -1.028 173.845 174.600 0.455 0.000 1.130 188 S CA -0.690 57.697 58.200 0.312 0.000 0.855 188 S CB 1.789 65.133 63.200 0.240 0.000 1.116 188 S HN 0.695 nan 8.310 nan 0.000 0.472 189 S N 0.915 116.879 115.700 0.440 0.000 2.619 189 S HA 0.724 5.194 4.470 0.001 0.000 0.280 189 S C -0.842 174.082 174.600 0.540 0.000 1.150 189 S CA -0.454 58.032 58.200 0.476 0.000 0.978 189 S CB 1.071 64.538 63.200 0.445 0.000 1.041 189 S HN 1.325 nan 8.310 nan 0.000 0.485 190 S N 2.843 118.782 115.700 0.400 0.000 2.537 190 S HA 0.859 5.329 4.470 0.001 0.000 0.301 190 S C -0.747 173.792 174.600 -0.103 0.000 1.092 190 S CA -0.761 57.563 58.200 0.207 0.000 1.048 190 S CB 1.655 65.018 63.200 0.272 0.000 1.053 190 S HN 1.046 nan 8.310 nan 0.000 0.501 191 V N 1.868 121.541 119.914 -0.402 0.000 2.623 191 V HA 0.660 4.780 4.120 0.001 0.000 0.304 191 V C -1.031 174.863 176.094 -0.334 0.000 1.054 191 V CA -0.123 61.816 62.300 -0.602 0.000 0.882 191 V CB 2.064 33.031 31.823 -1.426 0.000 1.002 191 V HN 1.119 nan 8.190 nan 0.000 0.424 192 T N 6.630 121.067 114.554 -0.196 0.000 2.770 192 T HA 0.662 5.013 4.350 0.001 0.000 0.283 192 T C -0.418 174.216 174.700 -0.110 0.000 0.988 192 T CA -0.238 61.795 62.100 -0.111 0.000 0.957 192 T CB 1.261 70.108 68.868 -0.037 0.000 0.930 192 T HN 1.123 nan 8.240 nan 0.000 0.443 193 V N 1.826 121.684 119.914 -0.092 0.000 3.001 193 V HA 0.845 4.966 4.120 0.001 0.000 0.314 193 V C -2.809 173.261 176.094 -0.040 0.000 1.099 193 V CA -3.145 59.114 62.300 -0.069 0.000 0.989 193 V CB 1.993 33.774 31.823 -0.070 0.000 1.040 193 V HN 0.526 nan 8.190 nan 0.000 0.434 194 P HA 0.177 nan 4.420 nan 0.000 0.271 194 P C 0.525 177.817 177.300 -0.015 0.000 1.233 194 P CA 0.035 63.124 63.100 -0.018 0.000 0.789 194 P CB 0.850 32.541 31.700 -0.014 0.000 0.951 195 S N -0.741 114.953 115.700 -0.010 0.000 2.595 195 S HA -0.005 4.465 4.470 0.001 0.000 0.235 195 S C 1.019 175.617 174.600 -0.002 0.000 0.974 195 S CA 0.480 58.677 58.200 -0.006 0.000 0.942 195 S CB -0.484 62.714 63.200 -0.003 0.000 0.766 195 S HN 0.446 nan 8.310 nan 0.000 0.536 203 S N 1.107 116.817 115.700 0.018 0.000 2.398 203 S HA -0.107 4.364 4.470 0.001 0.000 0.220 203 S C 0.718 175.330 174.600 0.019 0.000 1.038 203 S CA 1.340 59.550 58.200 0.016 0.000 1.080 203 S CB -0.128 63.079 63.200 0.012 0.000 1.039 203 S HN 0.389 nan 8.310 nan 0.000 0.419 204 E N 1.246 121.458 120.200 0.020 0.000 2.175 204 E HA 0.372 4.722 4.350 0.001 0.000 0.278 204 E C -0.622 175.998 176.600 0.034 0.000 0.969 204 E CA -0.111 56.303 56.400 0.024 0.000 0.796 204 E CB 1.061 30.774 29.700 0.020 0.000 1.104 204 E HN 0.102 nan 8.360 nan 0.000 0.395 205 T N 1.885 116.462 114.554 0.039 0.000 2.903 205 T HA 0.082 4.433 4.350 0.001 0.000 0.299 205 T C -0.340 174.405 174.700 0.075 0.000 1.041 205 T CA 0.169 62.301 62.100 0.053 0.000 1.138 205 T CB 0.123 69.019 68.868 0.047 0.000 1.040 205 T HN 0.129 nan 8.240 nan 0.000 0.524 206 V N 4.050 124.027 119.914 0.105 0.000 2.483 206 V HA 0.471 4.592 4.120 0.001 0.000 0.297 206 V C 0.161 176.385 176.094 0.218 0.000 1.027 206 V CA -0.757 61.646 62.300 0.173 0.000 0.855 206 V CB 2.248 34.174 31.823 0.172 0.000 0.995 206 V HN 0.985 nan 8.190 nan 0.000 0.424 207 T N 3.400 118.086 114.554 0.221 0.000 2.887 207 T HA 0.469 4.819 4.350 0.001 0.000 0.288 207 T C -0.544 174.134 174.700 -0.037 0.000 1.021 207 T CA -0.409 61.750 62.100 0.099 0.000 1.000 207 T CB 1.550 70.435 68.868 0.028 0.000 1.034 207 T HN 0.951 nan 8.240 nan 0.000 0.467 208 c N 3.408 121.799 118.600 -0.349 0.000 2.345 208 c HA 0.744 5.315 4.570 0.001 0.000 0.323 208 c C -0.460 173.342 174.090 -0.481 0.000 1.276 208 c CA -1.000 54.797 56.329 -0.887 0.000 1.543 208 c CB -0.968 40.653 42.510 -1.482 0.000 2.211 208 c HN 0.916 nan 8.230 nan 0.000 0.493 209 N N 2.783 121.232 118.700 -0.419 0.000 2.421 209 N HA 0.676 5.416 4.740 0.001 0.000 0.285 209 N C -1.082 174.278 175.510 -0.250 0.000 1.027 209 N CA -0.517 52.383 53.050 -0.251 0.000 0.918 209 N CB 1.932 40.319 38.487 -0.168 0.000 1.152 209 N HN 0.631 nan 8.380 nan 0.000 0.485 210 V N 0.812 120.609 119.914 -0.195 0.000 2.588 210 V HA 0.822 4.943 4.120 0.001 0.000 0.304 210 V C -0.656 175.361 176.094 -0.130 0.000 1.042 210 V CA -0.831 61.362 62.300 -0.179 0.000 0.877 210 V CB 1.535 33.243 31.823 -0.193 0.000 0.996 210 V HN 0.814 nan 8.190 nan 0.000 0.425 211 A N 2.845 125.595 122.820 -0.117 0.000 2.343 211 A HA 0.666 4.986 4.320 0.001 0.000 0.308 211 A C -0.794 176.762 177.584 -0.046 0.000 1.092 211 A CA -0.476 51.515 52.037 -0.076 0.000 0.751 211 A CB 0.766 19.721 19.000 -0.074 0.000 1.203 211 A HN 1.000 nan 8.150 nan 0.000 0.452 212 H N 4.812 123.793 119.070 -0.150 0.000 2.697 212 H HA 0.269 4.826 4.556 0.001 0.000 0.270 212 H C -2.170 173.101 175.328 -0.096 0.000 1.188 212 H CA -2.077 53.875 56.048 -0.160 0.000 1.322 212 H CB 1.348 31.015 29.762 -0.159 0.000 1.405 212 H HN 0.381 nan 8.280 nan 0.000 0.502 213 P HA -0.266 nan 4.420 nan 0.000 0.214 213 P C 1.485 178.591 177.300 -0.322 0.000 1.172 213 P CA 2.490 65.452 63.100 -0.230 0.000 0.925 213 P CB 0.122 31.724 31.700 -0.163 0.000 0.793 214 A N -0.332 122.198 122.820 -0.483 0.000 1.971 214 A HA -0.262 4.059 4.320 0.001 0.000 0.222 214 A C 2.158 179.570 177.584 -0.287 0.000 1.182 214 A CA 2.797 54.611 52.037 -0.373 0.000 0.649 214 A CB -1.652 17.129 19.000 -0.365 0.000 0.818 214 A HN 0.402 nan 8.150 nan 0.000 0.458 215 S N -1.871 113.600 115.700 -0.382 0.000 2.572 215 S HA 0.310 4.780 4.470 0.001 0.000 0.228 215 S C 0.457 175.019 174.600 -0.064 0.000 0.963 215 S CA 0.728 58.869 58.200 -0.098 0.000 0.939 215 S CB -0.487 62.775 63.200 0.103 0.000 0.804 215 S HN 0.896 nan 8.310 nan 0.000 0.480 216 S N 0.927 116.563 115.700 -0.108 0.000 3.550 216 S HA -0.133 4.338 4.470 0.001 0.000 0.372 216 S C 0.056 174.634 174.600 -0.036 0.000 0.966 216 S CA 0.921 59.082 58.200 -0.066 0.000 1.229 216 S CB -2.272 60.901 63.200 -0.045 0.000 0.917 216 S HN 0.746 nan 8.310 nan 0.000 0.496 217 T N 2.344 116.881 114.554 -0.028 0.000 2.824 217 T HA 0.530 4.880 4.350 0.001 0.000 0.280 217 T C -0.085 174.601 174.700 -0.024 0.000 0.995 217 T CA -0.582 61.517 62.100 -0.003 0.000 1.009 217 T CB 1.168 70.065 68.868 0.049 0.000 0.955 217 T HN 0.045 nan 8.240 nan 0.000 0.452 218 K N 2.821 123.202 120.400 -0.032 0.000 2.637 218 K HA 0.552 4.872 4.320 0.001 0.000 0.248 218 K C -1.759 174.810 176.600 -0.052 0.000 0.971 218 K CA -0.482 55.778 56.287 -0.046 0.000 0.858 218 K CB 1.960 34.435 32.500 -0.041 0.000 1.170 218 K HN 0.452 nan 8.250 nan 0.000 0.443 219 V N 3.379 123.250 119.914 -0.072 0.000 2.709 219 V HA 0.494 4.615 4.120 0.001 0.000 0.308 219 V C -1.479 174.556 176.094 -0.098 0.000 1.062 219 V CA -0.633 61.620 62.300 -0.078 0.000 0.901 219 V CB 1.967 33.738 31.823 -0.087 0.000 1.003 219 V HN 0.620 nan 8.190 nan 0.000 0.425 220 D N 4.596 124.947 120.400 -0.082 0.000 2.362 220 D HA 0.578 5.218 4.640 0.001 0.000 0.247 220 D C -0.940 175.315 176.300 -0.075 0.000 1.050 220 D CA -0.471 53.475 54.000 -0.089 0.000 0.839 220 D CB 2.221 42.984 40.800 -0.061 0.000 1.283 220 D HN 0.360 nan 8.370 nan 0.000 0.477 221 K N 1.159 121.506 120.400 -0.089 0.000 2.507 221 K HA 0.249 4.570 4.320 0.001 0.000 0.252 221 K C -0.637 175.953 176.600 -0.017 0.000 0.943 221 K CA -0.662 55.596 56.287 -0.048 0.000 0.808 221 K CB 2.012 34.479 32.500 -0.056 0.000 1.142 221 K HN 0.131 nan 8.250 nan 0.000 0.426 222 K N 4.525 124.936 120.400 0.018 0.000 2.185 222 K HA 0.321 4.642 4.320 0.001 0.000 0.271 222 K C -0.139 176.508 176.600 0.079 0.000 1.013 222 K CA -0.564 55.753 56.287 0.051 0.000 0.943 222 K CB 0.569 33.095 32.500 0.044 0.000 0.998 222 K HN 0.421 nan 8.250 nan 0.000 0.468 227 P HA 0.382 nan 4.420 nan 0.000 0.272 227 P C -1.037 176.282 177.300 0.032 0.000 1.230 227 P CA -0.293 62.829 63.100 0.037 0.000 0.788 227 P CB 0.549 32.267 31.700 0.030 0.000 0.949 228 R N 0.915 121.432 120.500 0.028 0.000 2.357 228 R HA 0.165 4.506 4.340 0.001 0.000 0.296 228 R C 0.944 177.255 176.300 0.019 0.000 1.052 228 R CA -0.264 55.850 56.100 0.023 0.000 0.988 228 R CB 0.049 30.361 30.300 0.020 0.000 1.025 228 R HN 0.448 nan 8.270 nan 0.000 0.469 229 D N 0.396 120.806 120.400 0.016 0.000 2.234 229 D HA -0.002 4.639 4.640 0.001 0.000 0.205 229 D C -0.046 176.261 176.300 0.011 0.000 0.962 229 D CA 0.069 54.078 54.000 0.014 0.000 0.855 229 D CB -0.028 40.779 40.800 0.013 0.000 0.951 229 D HN 0.422 nan 8.370 nan 0.000 0.500 230 C N 0.000 119.306 119.300 0.010 0.000 2.653 230 C HA 0.000 4.461 4.460 0.001 0.000 0.325 230 C CA 0.000 59.023 59.018 0.008 0.000 1.963 230 C CB 0.000 27.744 27.740 0.007 0.000 2.134 230 C HN 0.000 nan 8.230 nan 0.000 0.568