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 2r6u_1_D DATA FIRST_RESID -5 DATA SEQUENCE NLYFQGMTGR IVHFEIPFDD GDRARAFYRD AFGWAIAEIP DMDYSMVTTG DATA SEQUENCE PVGESGMPDE PGYINGGMMQ RGEVTTPVVT VDVESIESAL ERIESLGGKT DATA SEQUENCE VTGRTPVGNM GFAAYFTDSE GNVVGLWETA R 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 -5 N HA 0.000 nan 4.740 nan 0.000 0.220 -5 N C 0.000 175.508 175.510 -0.004 0.000 1.280 -5 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 -5 N CB 0.000 38.472 38.487 -0.026 0.000 1.341 -4 L N 2.666 123.894 121.223 0.007 0.000 2.380 -4 L HA 0.266 4.606 4.340 -0.000 0.000 0.273 -4 L C 0.959 177.848 176.870 0.031 0.000 1.138 -4 L CA 0.097 54.956 54.840 0.032 0.000 0.832 -4 L CB 0.346 42.428 42.059 0.039 0.000 1.124 -4 L HN 0.695 nan 8.230 nan 0.000 0.454 -3 Y N 3.307 123.528 120.300 -0.132 0.000 2.201 -3 Y HA 0.079 4.629 4.550 -0.000 0.000 0.292 -3 Y C 0.901 176.642 175.900 -0.265 0.000 1.119 -3 Y CA 0.663 58.600 58.100 -0.272 0.000 1.127 -3 Y CB 0.070 38.252 38.460 -0.463 0.000 1.019 -3 Y HN 0.392 nan 8.280 nan 0.000 0.514 -2 F N 3.928 123.798 119.950 -0.132 0.000 2.626 -2 F HA 0.245 4.772 4.527 -0.000 0.000 0.353 -2 F C 0.132 175.856 175.800 -0.126 0.000 1.230 -2 F CA -0.230 57.645 58.000 -0.209 0.000 1.298 -2 F CB -0.740 38.224 39.000 -0.060 0.000 1.670 -2 F HN 0.175 nan 8.300 nan 0.000 0.633 -1 Q N -0.304 119.476 119.800 -0.033 0.000 2.565 -1 Q HA 0.711 5.051 4.340 -0.000 0.000 0.294 -1 Q C 0.389 176.362 176.000 -0.045 0.000 1.005 -1 Q CA -0.616 55.179 55.803 -0.014 0.000 0.771 -1 Q CB 1.936 30.669 28.738 -0.009 0.000 1.486 -1 Q HN 0.485 nan 8.270 nan 0.000 0.422 0 G N 1.322 110.109 108.800 -0.022 0.000 2.629 0 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.313 0 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.313 0 G C 0.618 175.504 174.900 -0.023 0.000 1.217 0 G CA 0.716 45.802 45.100 -0.022 0.000 0.994 0 G HN 0.635 nan 8.290 nan 0.000 0.549 1 M N 1.595 121.179 119.600 -0.026 0.000 2.556 1 M HA 0.137 4.617 4.480 -0.000 0.000 0.245 1 M C 1.300 177.583 176.300 -0.029 0.000 1.128 1 M CA 0.802 56.094 55.300 -0.012 0.000 1.069 1 M CB -0.955 31.654 32.600 0.015 0.000 1.469 1 M HN 0.400 nan 8.290 nan 0.000 0.494 2 T N 1.779 116.280 114.554 -0.089 0.000 2.822 2 T HA 0.252 4.602 4.350 -0.000 0.000 0.288 2 T C 1.314 175.976 174.700 -0.063 0.000 0.991 2 T CA 1.467 63.471 62.100 -0.160 0.000 1.176 2 T CB 0.321 68.929 68.868 -0.433 0.000 0.951 2 T HN 0.725 nan 8.240 nan 0.000 0.526 3 G N 3.666 112.457 108.800 -0.016 0.000 2.232 3 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.226 3 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.226 3 G C 0.252 175.187 174.900 0.057 0.000 0.996 3 G CA -0.529 44.600 45.100 0.048 0.000 0.626 3 G HN 0.701 nan 8.290 nan 0.000 0.509 4 R N 0.640 121.165 120.500 0.041 0.000 2.522 4 R HA 0.321 4.661 4.340 -0.000 0.000 0.284 4 R C 0.428 176.765 176.300 0.062 0.000 1.032 4 R CA -0.156 55.968 56.100 0.041 0.000 1.049 4 R CB 0.508 30.824 30.300 0.026 0.000 0.956 4 R HN 0.167 nan 8.270 nan 0.000 0.422 5 I N 5.140 125.746 120.570 0.059 0.000 2.363 5 I HA -0.033 4.137 4.170 -0.000 0.000 0.292 5 I C 1.304 177.454 176.117 0.055 0.000 1.075 5 I CA 0.496 61.839 61.300 0.073 0.000 1.333 5 I CB 1.093 39.136 38.000 0.073 0.000 1.415 5 I HN 0.566 nan 8.210 nan 0.000 0.502 6 V N 3.318 123.271 119.914 0.065 0.000 3.502 6 V HA 0.384 4.504 4.120 -0.000 0.000 0.288 6 V C 0.397 176.528 176.094 0.061 0.000 1.461 6 V CA 0.154 62.471 62.300 0.029 0.000 1.029 6 V CB -0.104 31.720 31.823 0.001 0.000 0.843 6 V HN 0.811 nan 8.190 nan 0.000 0.438 7 H N 0.314 119.355 119.070 -0.047 0.000 3.037 7 H HA 0.533 5.089 4.556 -0.000 0.000 0.336 7 H C -2.135 173.209 175.328 0.027 0.000 1.323 7 H CA -0.046 55.933 56.048 -0.116 0.000 1.159 7 H CB 2.619 32.227 29.762 -0.256 0.000 1.882 7 H HN 0.278 nan 8.280 nan 0.000 0.535 8 F N 0.325 119.994 119.950 -0.468 0.000 2.613 8 F HA 0.684 5.211 4.527 -0.000 0.000 0.314 8 F C -1.432 174.179 175.800 -0.316 0.000 1.075 8 F CA -0.865 56.983 58.000 -0.253 0.000 0.945 8 F CB 1.708 40.605 39.000 -0.172 0.000 1.310 8 F HN 0.355 nan 8.300 nan 0.000 0.467 9 E N 2.417 122.663 120.200 0.075 0.000 2.256 9 E HA 0.560 4.910 4.350 -0.000 0.000 0.268 9 E C -1.399 175.319 176.600 0.196 0.000 0.877 9 E CA -0.716 55.718 56.400 0.056 0.000 0.757 9 E CB 3.148 32.907 29.700 0.098 0.000 1.183 9 E HN 0.596 nan 8.360 nan 0.000 0.418 10 I N 4.462 125.153 120.570 0.202 0.000 2.382 10 I HA 0.311 4.481 4.170 -0.000 0.000 0.286 10 I C -2.249 173.952 176.117 0.141 0.000 1.002 10 I CA -2.254 59.169 61.300 0.205 0.000 1.135 10 I CB 1.617 39.769 38.000 0.255 0.000 1.288 10 I HN 0.214 nan 8.210 nan 0.000 0.448 11 P HA 0.336 nan 4.420 nan 0.000 0.281 11 P C -1.238 176.108 177.300 0.077 0.000 1.249 11 P CA -0.152 62.919 63.100 -0.048 0.000 0.810 11 P CB 0.979 32.642 31.700 -0.061 0.000 1.008 12 F N -1.054 118.944 119.950 0.081 0.000 2.603 12 F HA 0.549 5.076 4.527 -0.001 0.000 0.317 12 F C 0.500 176.329 175.800 0.048 0.000 1.066 12 F CA -1.040 57.005 58.000 0.076 0.000 0.941 12 F CB 0.451 39.512 39.000 0.101 0.000 1.291 12 F HN 0.065 nan 8.300 nan 0.000 0.472 13 D N -0.648 119.953 120.400 0.335 0.000 2.262 13 D HA -0.009 4.631 4.640 -0.000 0.000 0.212 13 D C -0.465 175.996 176.300 0.268 0.000 0.964 13 D CA 1.299 55.436 54.000 0.228 0.000 0.875 13 D CB 0.306 41.175 40.800 0.115 0.000 0.996 13 D HN 0.565 nan 8.370 nan 0.000 0.497 14 D N -0.140 120.389 120.400 0.213 0.000 2.469 14 D HA 0.228 4.868 4.640 -0.000 0.000 0.251 14 D C 1.185 177.369 176.300 -0.193 0.000 1.173 14 D CA -0.573 53.461 54.000 0.056 0.000 0.882 14 D CB 1.439 42.249 40.800 0.017 0.000 1.129 14 D HN -0.001 nan 8.370 nan 0.000 0.549 15 G N 3.104 111.622 108.800 -0.469 0.000 2.421 15 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 15 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 15 G C 1.094 175.661 174.900 -0.556 0.000 1.171 15 G CA 0.536 44.890 45.100 -1.243 0.000 0.775 15 G HN 0.451 nan 8.290 nan 0.000 0.543 16 D N -0.098 120.143 120.400 -0.265 0.000 2.117 16 D HA -0.072 4.567 4.640 -0.000 0.000 0.197 16 D C 2.386 178.627 176.300 -0.098 0.000 0.987 16 D CA 0.668 54.584 54.000 -0.139 0.000 0.829 16 D CB -0.250 40.504 40.800 -0.077 0.000 0.961 16 D HN 0.305 nan 8.370 nan 0.000 0.460 17 R N 0.593 121.041 120.500 -0.088 0.000 2.073 17 R HA -0.117 4.222 4.340 -0.000 0.000 0.234 17 R C 2.090 178.394 176.300 0.008 0.000 1.134 17 R CA 1.590 57.670 56.100 -0.034 0.000 0.952 17 R CB -0.167 30.117 30.300 -0.027 0.000 0.850 17 R HN 0.120 nan 8.270 nan 0.000 0.433 18 A N 0.976 123.781 122.820 -0.025 0.000 1.873 18 A HA -0.135 4.184 4.320 -0.000 0.000 0.215 18 A C 2.197 179.928 177.584 0.244 0.000 1.186 18 A CA 1.324 53.438 52.037 0.127 0.000 0.616 18 A CB -0.430 18.652 19.000 0.137 0.000 0.823 18 A HN 0.351 nan 8.150 nan 0.000 0.442 19 R N -0.561 119.983 120.500 0.074 0.000 2.081 19 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 19 R C 2.493 178.865 176.300 0.120 0.000 1.131 19 R CA 1.221 57.397 56.100 0.128 0.000 0.960 19 R CB -0.484 29.826 30.300 0.015 0.000 0.856 19 R HN 0.513 nan 8.270 nan 0.000 0.436 20 A N 0.854 123.705 122.820 0.052 0.000 1.902 20 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 20 A C 1.962 179.530 177.584 -0.027 0.000 1.181 20 A CA 1.222 53.264 52.037 0.009 0.000 0.623 20 A CB -0.657 18.338 19.000 -0.008 0.000 0.818 20 A HN 0.399 nan 8.150 nan 0.000 0.443 21 F N -0.734 119.142 119.950 -0.123 0.000 2.095 21 F HA -0.206 4.321 4.527 -0.001 0.000 0.298 21 F C 2.083 177.653 175.800 -0.383 0.000 1.104 21 F CA 1.937 59.773 58.000 -0.274 0.000 1.232 21 F CB -0.374 38.423 39.000 -0.339 0.000 0.987 21 F HN 0.286 nan 8.300 nan 0.000 0.475 22 Y N 0.231 120.447 120.300 -0.140 0.000 2.337 22 Y HA -0.006 4.544 4.550 -0.000 0.000 0.293 22 Y C 2.559 178.254 175.900 -0.342 0.000 1.123 22 Y CA 1.285 59.178 58.100 -0.346 0.000 1.201 22 Y CB -0.557 37.858 38.460 -0.075 0.000 1.011 22 Y HN -0.071 nan 8.280 nan 0.000 0.545 23 R N 0.105 120.608 120.500 0.004 0.000 2.083 23 R HA -0.170 4.170 4.340 -0.000 0.000 0.237 23 R C 1.536 177.737 176.300 -0.164 0.000 1.137 23 R CA 1.807 57.899 56.100 -0.014 0.000 0.951 23 R CB -0.335 29.979 30.300 0.023 0.000 0.851 23 R HN 0.301 nan 8.270 nan 0.000 0.434 24 D N 0.218 120.455 120.400 -0.271 0.000 2.149 24 D HA -0.068 4.571 4.640 -0.000 0.000 0.201 24 D C 1.763 177.759 176.300 -0.507 0.000 0.972 24 D CA 1.378 55.182 54.000 -0.326 0.000 0.835 24 D CB -0.213 40.399 40.800 -0.314 0.000 0.966 24 D HN 0.252 nan 8.370 nan 0.000 0.476 25 A N -0.283 122.025 122.820 -0.854 0.000 1.872 25 A HA -0.062 4.258 4.320 -0.000 0.000 0.214 25 A C 1.401 178.312 177.584 -1.122 0.000 1.187 25 A CA 1.118 52.401 52.037 -1.257 0.000 0.614 25 A CB -0.349 17.392 19.000 -2.099 0.000 0.826 25 A HN 0.212 nan 8.150 nan 0.000 0.442 26 F N -2.488 117.208 119.950 -0.423 0.000 2.831 26 F HA 0.414 4.941 4.527 -0.000 0.000 0.334 26 F C 1.601 177.331 175.800 -0.118 0.000 1.071 26 F CA -0.036 57.782 58.000 -0.303 0.000 1.172 26 F CB 0.138 38.828 39.000 -0.517 0.000 1.054 26 F HN 0.349 nan 8.300 nan 0.000 0.572 27 G N -0.252 108.564 108.800 0.026 0.000 2.147 27 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.244 27 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.244 27 G C -0.078 174.994 174.900 0.286 0.000 1.005 27 G CA -0.503 44.667 45.100 0.116 0.000 0.713 27 G HN 0.099 nan 8.290 nan 0.000 0.515 28 W N 0.333 121.722 121.300 0.148 0.000 2.231 28 W HA 0.530 5.190 4.660 -0.000 0.000 0.341 28 W C 0.774 177.339 176.519 0.077 0.000 1.298 28 W CA -0.552 56.869 57.345 0.127 0.000 1.266 28 W CB 0.080 29.648 29.460 0.181 0.000 1.172 28 W HN 0.741 nan 8.180 nan 0.000 0.568 29 A N 5.667 128.632 122.820 0.243 0.000 2.347 29 A HA 0.598 4.918 4.320 -0.000 0.000 0.287 29 A C -0.425 177.225 177.584 0.110 0.000 1.199 29 A CA -0.375 51.741 52.037 0.131 0.000 0.851 29 A CB -0.325 18.715 19.000 0.067 0.000 1.118 29 A HN 0.517 nan 8.150 nan 0.000 0.525 30 I N 2.333 122.966 120.570 0.105 0.000 2.418 30 I HA 0.543 4.713 4.170 -0.000 0.000 0.287 30 I C 0.258 176.382 176.117 0.012 0.000 1.008 30 I CA -0.314 61.030 61.300 0.072 0.000 1.104 30 I CB 2.051 40.134 38.000 0.138 0.000 1.264 30 I HN 0.641 nan 8.210 nan 0.000 0.438 31 A N 5.497 128.288 122.820 -0.047 0.000 2.319 31 A HA 0.523 4.842 4.320 -0.000 0.000 0.310 31 A C -0.432 177.076 177.584 -0.126 0.000 1.152 31 A CA -0.600 51.396 52.037 -0.068 0.000 0.783 31 A CB 0.614 19.573 19.000 -0.068 0.000 1.184 31 A HN 0.739 nan 8.150 nan 0.000 0.474 32 E N 2.091 122.242 120.200 -0.083 0.000 2.366 32 E HA 0.172 4.522 4.350 -0.000 0.000 0.266 32 E C -0.543 176.002 176.600 -0.091 0.000 1.015 32 E CA 0.166 56.515 56.400 -0.085 0.000 0.906 32 E CB 0.654 30.340 29.700 -0.024 0.000 0.979 32 E HN 0.448 nan 8.360 nan 0.000 0.443 33 I N 6.341 126.832 120.570 -0.132 0.000 2.442 33 I HA 0.108 4.278 4.170 -0.000 0.000 0.279 33 I C -1.627 174.511 176.117 0.036 0.000 1.081 33 I CA -2.485 58.783 61.300 -0.054 0.000 1.197 33 I CB 0.451 38.413 38.000 -0.063 0.000 1.394 33 I HN 0.324 nan 8.210 nan 0.000 0.488 34 P HA -0.202 nan 4.420 nan 0.000 0.215 34 P C 1.212 178.556 177.300 0.073 0.000 1.157 34 P CA 1.185 64.319 63.100 0.056 0.000 0.868 34 P CB 0.519 32.242 31.700 0.039 0.000 0.788 35 D N -0.491 119.947 120.400 0.065 0.000 2.218 35 D HA -0.188 4.452 4.640 -0.000 0.000 0.194 35 D C 1.561 177.915 176.300 0.090 0.000 1.007 35 D CA 1.400 55.440 54.000 0.067 0.000 0.879 35 D CB -0.240 40.596 40.800 0.060 0.000 0.918 35 D HN 0.242 nan 8.370 nan 0.000 0.449 36 M N -1.155 118.533 119.600 0.147 0.000 2.306 36 M HA 0.050 4.530 4.480 -0.000 0.000 0.292 36 M C 0.030 176.473 176.300 0.239 0.000 1.018 36 M CA -0.109 55.306 55.300 0.191 0.000 1.007 36 M CB 1.141 33.915 32.600 0.290 0.000 1.510 36 M HN -0.211 nan 8.290 nan 0.000 0.537 37 D N 1.888 122.408 120.400 0.200 0.000 2.723 37 D HA -0.214 4.425 4.640 -0.000 0.000 0.236 37 D C -1.196 175.268 176.300 0.272 0.000 1.138 37 D CA 1.154 55.261 54.000 0.179 0.000 0.676 37 D CB -0.584 40.285 40.800 0.115 0.000 1.069 37 D HN 0.633 nan 8.370 nan 0.000 0.430 38 Y N -2.878 117.462 120.300 0.066 0.000 2.689 38 Y HA 0.557 5.106 4.550 -0.000 0.000 0.333 38 Y C -1.394 174.565 175.900 0.099 0.000 1.208 38 Y CA -1.015 57.133 58.100 0.081 0.000 1.055 38 Y CB 0.915 39.403 38.460 0.046 0.000 1.304 38 Y HN -0.177 nan 8.280 nan 0.000 0.455 39 S N 3.794 119.376 115.700 -0.197 0.000 2.474 39 S HA 0.393 4.863 4.470 -0.000 0.000 0.321 39 S C -0.683 173.644 174.600 -0.455 0.000 1.080 39 S CA -0.783 57.244 58.200 -0.288 0.000 1.106 39 S CB 1.037 64.252 63.200 0.025 0.000 0.984 39 S HN 0.765 nan 8.310 nan 0.000 0.464 40 M N 4.578 123.815 119.600 -0.606 0.000 2.200 40 M HA 0.332 4.812 4.480 -0.000 0.000 0.355 40 M C -1.361 174.843 176.300 -0.159 0.000 1.283 40 M CA 0.037 55.126 55.300 -0.352 0.000 1.124 40 M CB 0.285 32.726 32.600 -0.265 0.000 1.625 40 M HN 0.352 nan 8.290 nan 0.000 0.463 41 V N 4.650 124.468 119.914 -0.159 0.000 2.409 41 V HA 0.398 4.518 4.120 -0.000 0.000 0.291 41 V C -0.355 175.603 176.094 -0.226 0.000 1.020 41 V CA -0.622 61.577 62.300 -0.169 0.000 0.848 41 V CB 1.803 33.475 31.823 -0.251 0.000 0.990 41 V HN 0.886 nan 8.190 nan 0.000 0.430 42 T N 2.765 117.225 114.554 -0.156 0.000 2.788 42 T HA 0.299 4.649 4.350 -0.000 0.000 0.296 42 T C 0.962 175.530 174.700 -0.220 0.000 1.009 42 T CA 0.095 62.111 62.100 -0.140 0.000 0.949 42 T CB 1.256 70.093 68.868 -0.052 0.000 0.946 42 T HN 0.934 nan 8.240 nan 0.000 0.453 43 T N 0.269 114.646 114.554 -0.296 0.000 3.014 43 T HA 0.458 4.807 4.350 -0.000 0.000 0.250 43 T C 0.882 175.449 174.700 -0.221 0.000 1.060 43 T CA 0.125 61.991 62.100 -0.391 0.000 1.040 43 T CB 0.350 68.879 68.868 -0.565 0.000 0.971 43 T HN 0.672 nan 8.240 nan 0.000 0.497 44 G N 1.612 110.290 108.800 -0.204 0.000 2.684 44 G HA2 0.630 4.590 3.960 -0.000 0.000 0.290 44 G HA3 0.630 4.590 3.960 -0.000 0.000 0.290 44 G C -3.353 171.463 174.900 -0.139 0.000 1.425 44 G CA -1.549 43.262 45.100 -0.481 0.000 0.822 44 G HN -0.009 nan 8.290 nan 0.000 0.482 45 P HA 0.354 nan 4.420 nan 0.000 0.269 45 P C -0.057 177.337 177.300 0.157 0.000 1.209 45 P CA -0.046 63.074 63.100 0.034 0.000 0.776 45 P CB 1.400 33.106 31.700 0.010 0.000 0.876 46 V N -0.524 119.442 119.914 0.087 0.000 2.876 46 V HA 0.884 5.004 4.120 -0.000 0.000 0.312 46 V C 0.305 176.426 176.094 0.045 0.000 1.085 46 V CA -0.702 61.642 62.300 0.072 0.000 0.945 46 V CB 1.572 33.423 31.823 0.047 0.000 1.017 46 V HN 0.689 nan 8.190 nan 0.000 0.428 47 G N 1.027 109.848 108.800 0.035 0.000 2.508 47 G HA2 0.381 4.341 3.960 -0.000 0.000 0.278 47 G HA3 0.381 4.341 3.960 -0.000 0.000 0.278 47 G C 0.318 175.229 174.900 0.018 0.000 1.389 47 G CA 0.310 45.425 45.100 0.025 0.000 1.050 47 G HN 0.998 nan 8.290 nan 0.000 0.522 48 E N -0.877 119.331 120.200 0.014 0.000 2.204 48 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 48 E C 2.515 179.121 176.600 0.010 0.000 0.989 48 E CA 1.494 57.901 56.400 0.012 0.000 0.824 48 E CB -0.066 29.641 29.700 0.011 0.000 0.756 48 E HN 0.392 nan 8.360 nan 0.000 0.477 49 S N -1.510 114.196 115.700 0.010 0.000 2.603 49 S HA 0.175 4.645 4.470 -0.000 0.000 0.220 49 S C 1.523 176.126 174.600 0.005 0.000 0.967 49 S CA 0.493 58.699 58.200 0.008 0.000 0.920 49 S CB 0.188 63.394 63.200 0.009 0.000 0.773 49 S HN 0.437 nan 8.310 nan 0.000 0.529 50 G N 0.877 109.680 108.800 0.006 0.000 2.157 50 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.248 50 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.248 50 G C 0.035 174.933 174.900 -0.004 0.000 0.979 50 G CA 0.462 45.563 45.100 0.002 0.000 0.650 50 G HN 0.460 nan 8.290 nan 0.000 0.529 51 M N 0.240 119.838 119.600 -0.004 0.000 2.409 51 M HA 0.394 4.873 4.480 -0.000 0.000 0.329 51 M C -2.369 173.930 176.300 -0.002 0.000 1.180 51 M CA -2.479 52.810 55.300 -0.018 0.000 1.053 51 M CB 0.517 33.102 32.600 -0.024 0.000 1.586 51 M HN -0.183 nan 8.290 nan 0.000 0.461 52 P HA -0.031 nan 4.420 nan 0.000 0.264 52 P C -0.118 177.181 177.300 -0.003 0.000 1.183 52 P CA 0.435 63.527 63.100 -0.013 0.000 0.763 52 P CB 0.305 31.821 31.700 -0.307 0.000 0.807 53 D N 1.534 121.987 120.400 0.089 0.000 2.431 53 D HA 0.050 4.690 4.640 -0.000 0.000 0.213 53 D C -0.156 176.195 176.300 0.085 0.000 1.130 53 D CA 0.236 54.274 54.000 0.063 0.000 0.834 53 D CB 0.305 41.141 40.800 0.060 0.000 0.985 53 D HN 0.366 nan 8.370 nan 0.000 0.504 54 E N 0.467 120.756 120.200 0.147 0.000 2.367 54 E HA 0.477 4.827 4.350 -0.000 0.000 0.273 54 E C -2.740 173.912 176.600 0.085 0.000 0.903 54 E CA -2.101 54.399 56.400 0.166 0.000 0.764 54 E CB 2.375 32.232 29.700 0.262 0.000 1.252 54 E HN -0.047 nan 8.360 nan 0.000 0.446 55 P HA 0.251 nan 4.420 nan 0.000 0.276 55 P C 0.322 177.645 177.300 0.038 0.000 1.244 55 P CA -0.000 63.080 63.100 -0.034 0.000 0.801 55 P CB 0.662 32.361 31.700 -0.002 0.000 1.006 56 G N -0.448 108.322 108.800 -0.050 0.000 2.163 56 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.213 56 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.213 56 G C -0.405 174.575 174.900 0.135 0.000 0.991 56 G CA 0.156 45.293 45.100 0.062 0.000 0.653 56 G HN 0.723 nan 8.290 nan 0.000 0.518 57 Y N -1.132 119.164 120.300 -0.008 0.000 2.670 57 Y HA 0.783 5.333 4.550 -0.000 0.000 0.334 57 Y C -0.459 175.437 175.900 -0.007 0.000 1.185 57 Y CA -1.678 56.413 58.100 -0.015 0.000 1.053 57 Y CB 0.888 39.332 38.460 -0.026 0.000 1.298 57 Y HN 0.626 nan 8.280 nan 0.000 0.459 58 I N -0.083 120.544 120.570 0.095 0.000 2.785 58 I HA 0.680 4.849 4.170 -0.000 0.000 0.302 58 I C -1.189 175.036 176.117 0.180 0.000 1.069 58 I CA -1.127 60.210 61.300 0.062 0.000 1.045 58 I CB 2.318 40.362 38.000 0.074 0.000 1.236 58 I HN 0.618 nan 8.210 nan 0.000 0.429 59 N N 1.662 120.388 118.700 0.043 0.000 2.491 59 N HA 0.821 5.561 4.740 -0.000 0.000 0.279 59 N C -0.068 175.092 175.510 -0.583 0.000 1.236 59 N CA -0.233 52.746 53.050 -0.118 0.000 0.982 59 N CB 1.669 40.098 38.487 -0.096 0.000 1.194 59 N HN 1.017 nan 8.380 nan 0.000 0.582 60 G N -2.346 105.849 108.800 -1.007 0.000 2.677 60 G HA2 0.624 4.584 3.960 -0.000 0.000 0.283 60 G HA3 0.624 4.584 3.960 -0.000 0.000 0.283 60 G C -1.344 172.999 174.900 -0.928 0.000 1.221 60 G CA -0.182 43.779 45.100 -1.899 0.000 0.851 60 G HN 0.690 nan 8.290 nan 0.000 0.504 61 G N -1.170 107.158 108.800 -0.787 0.000 2.692 61 G HA2 0.618 4.577 3.960 -0.000 0.000 0.291 61 G HA3 0.618 4.577 3.960 -0.000 0.000 0.291 61 G C -1.324 173.580 174.900 0.007 0.000 1.423 61 G CA -0.699 44.349 45.100 -0.087 0.000 0.843 61 G HN 0.540 nan 8.290 nan 0.000 0.486 62 M N 0.644 120.347 119.600 0.173 0.000 2.464 62 M HA 0.674 5.154 4.480 -0.000 0.000 0.308 62 M C -0.578 175.857 176.300 0.226 0.000 1.127 62 M CA -0.398 55.053 55.300 0.251 0.000 0.913 62 M CB 2.755 35.605 32.600 0.417 0.000 1.689 62 M HN 0.386 nan 8.290 nan 0.000 0.445 63 M N 1.045 120.566 119.600 -0.131 0.000 2.569 63 M HA 0.344 4.824 4.480 -0.000 0.000 0.279 63 M C -0.995 174.596 176.300 -1.181 0.000 1.253 63 M CA -0.938 54.116 55.300 -0.411 0.000 0.867 63 M CB 2.604 35.123 32.600 -0.136 0.000 1.727 63 M HN 0.551 nan 8.290 nan 0.000 0.467 64 Q N 2.248 121.464 119.800 -0.973 0.000 2.274 64 Q HA 0.124 4.464 4.340 -0.000 0.000 0.280 64 Q C -0.388 175.378 176.000 -0.390 0.000 1.047 64 Q CA 0.670 56.038 55.803 -0.726 0.000 0.907 64 Q CB 0.541 29.164 28.738 -0.191 0.000 1.171 64 Q HN 0.447 nan 8.270 nan 0.000 0.381 65 R N 2.474 122.802 120.500 -0.286 0.000 2.538 65 R HA 0.263 4.603 4.340 -0.000 0.000 0.282 65 R C 0.279 176.513 176.300 -0.110 0.000 1.009 65 R CA 1.206 57.212 56.100 -0.157 0.000 1.063 65 R CB -0.069 30.186 30.300 -0.075 0.000 0.945 65 R HN 0.941 nan 8.270 nan 0.000 0.414 66 G N 2.793 111.527 108.800 -0.111 0.000 3.358 66 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.106 66 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.106 66 G C 0.601 175.431 174.900 -0.117 0.000 1.614 66 G CA 0.159 45.205 45.100 -0.090 0.000 1.046 66 G HN 0.596 nan 8.290 nan 0.000 0.320 67 E N 0.132 120.246 120.200 -0.144 0.000 2.110 67 E HA 0.078 4.427 4.350 -0.000 0.000 0.193 67 E C 0.258 176.644 176.600 -0.357 0.000 0.988 67 E CA 1.023 57.287 56.400 -0.227 0.000 0.804 67 E CB 0.055 29.626 29.700 -0.215 0.000 0.745 67 E HN 0.188 nan 8.360 nan 0.000 0.458 68 V N 1.613 121.353 119.914 -0.288 0.000 2.347 68 V HA 0.084 4.204 4.120 -0.000 0.000 0.280 68 V C 0.930 176.934 176.094 -0.150 0.000 1.021 68 V CA 0.258 62.408 62.300 -0.249 0.000 0.847 68 V CB 1.328 33.044 31.823 -0.177 0.000 0.990 68 V HN 0.331 nan 8.190 nan 0.000 0.444 69 T N -0.185 114.298 114.554 -0.118 0.000 2.990 69 T HA 0.157 4.507 4.350 -0.000 0.000 0.249 69 T C 0.701 175.378 174.700 -0.038 0.000 1.039 69 T CA 0.623 62.679 62.100 -0.072 0.000 1.036 69 T CB 0.383 69.214 68.868 -0.062 0.000 0.994 69 T HN 0.725 nan 8.240 nan 0.000 0.489 70 T N -0.981 113.555 114.554 -0.031 0.000 2.841 70 T HA 0.642 4.992 4.350 -0.000 0.000 0.296 70 T C -3.399 171.313 174.700 0.021 0.000 1.166 70 T CA -2.108 59.993 62.100 0.002 0.000 1.007 70 T CB 1.350 70.219 68.868 0.002 0.000 1.253 70 T HN -0.220 nan 8.240 nan 0.000 0.511 71 P HA 0.350 nan 4.420 nan 0.000 0.265 71 P C -1.057 176.286 177.300 0.072 0.000 1.187 71 P CA -0.283 62.867 63.100 0.083 0.000 0.766 71 P CB 0.417 32.172 31.700 0.092 0.000 0.820 72 V N 3.902 123.881 119.914 0.108 0.000 2.656 72 V HA 0.362 4.482 4.120 -0.000 0.000 0.307 72 V C 0.180 176.368 176.094 0.156 0.000 1.051 72 V CA -0.781 61.588 62.300 0.115 0.000 0.893 72 V CB 2.216 34.128 31.823 0.149 0.000 0.999 72 V HN 0.391 nan 8.190 nan 0.000 0.426 73 V N 1.664 121.654 119.914 0.127 0.000 2.612 73 V HA 0.800 4.920 4.120 -0.000 0.000 0.301 73 V C -0.040 176.142 176.094 0.146 0.000 1.046 73 V CA -0.223 62.164 62.300 0.145 0.000 0.946 73 V CB 1.628 33.518 31.823 0.112 0.000 1.003 73 V HN 0.835 nan 8.190 nan 0.000 0.459 74 T N 3.385 118.038 114.554 0.164 0.000 2.792 74 T HA 0.598 4.948 4.350 -0.000 0.000 0.280 74 T C -0.307 174.490 174.700 0.162 0.000 0.990 74 T CA -0.388 61.811 62.100 0.165 0.000 0.960 74 T CB 1.410 70.379 68.868 0.167 0.000 0.939 74 T HN 0.695 nan 8.240 nan 0.000 0.439 75 V N 3.469 123.497 119.914 0.190 0.000 2.407 75 V HA 0.257 4.377 4.120 -0.000 0.000 0.278 75 V C 0.482 176.681 176.094 0.175 0.000 1.037 75 V CA -0.885 61.522 62.300 0.177 0.000 0.900 75 V CB 1.379 33.328 31.823 0.211 0.000 0.983 75 V HN 0.843 nan 8.190 nan 0.000 0.459 76 D N 3.949 124.438 120.400 0.148 0.000 2.351 76 D HA 0.345 4.985 4.640 -0.000 0.000 0.251 76 D C -0.427 175.915 176.300 0.069 0.000 1.137 76 D CA 0.150 54.245 54.000 0.159 0.000 0.879 76 D CB 1.698 42.582 40.800 0.139 0.000 1.181 76 D HN 0.486 nan 8.370 nan 0.000 0.448 77 V N 1.153 121.092 119.914 0.042 0.000 2.876 77 V HA 0.387 4.507 4.120 -0.000 0.000 0.312 77 V C 0.911 176.972 176.094 -0.055 0.000 1.085 77 V CA -0.752 61.529 62.300 -0.031 0.000 0.945 77 V CB 2.051 33.903 31.823 0.048 0.000 1.017 77 V HN 0.398 nan 8.190 nan 0.000 0.428 78 E N 1.507 121.643 120.200 -0.106 0.000 2.204 78 E HA 0.002 4.351 4.350 -0.000 0.000 0.194 78 E C 0.820 177.390 176.600 -0.049 0.000 0.989 78 E CA 1.427 57.781 56.400 -0.077 0.000 0.824 78 E CB 0.435 30.074 29.700 -0.102 0.000 0.756 78 E HN 0.824 nan 8.360 nan 0.000 0.477 79 S N -0.609 115.095 115.700 0.008 0.000 2.720 79 S HA 0.303 4.773 4.470 -0.000 0.000 0.278 79 S C 0.609 175.183 174.600 -0.043 0.000 1.172 79 S CA -0.637 57.538 58.200 -0.042 0.000 1.019 79 S CB 0.547 63.725 63.200 -0.037 0.000 1.049 79 S HN -0.009 nan 8.310 nan 0.000 0.483 80 I N 3.850 124.354 120.570 -0.110 0.000 2.286 80 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 80 I C 2.311 178.341 176.117 -0.144 0.000 1.115 80 I CA 1.390 62.624 61.300 -0.111 0.000 1.392 80 I CB -0.019 37.911 38.000 -0.118 0.000 1.065 80 I HN 0.739 nan 8.210 nan 0.000 0.418 81 E N 0.173 120.276 120.200 -0.162 0.000 2.051 81 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 81 E C 2.312 178.777 176.600 -0.226 0.000 0.991 81 E CA 1.594 57.890 56.400 -0.172 0.000 0.799 81 E CB -0.061 29.543 29.700 -0.160 0.000 0.748 81 E HN 0.330 nan 8.360 nan 0.000 0.449 82 S N 0.495 116.032 115.700 -0.273 0.000 2.382 82 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 82 S C 2.060 176.220 174.600 -0.733 0.000 1.027 82 S CA 0.895 58.795 58.200 -0.500 0.000 0.991 82 S CB -0.193 62.663 63.200 -0.575 0.000 0.823 82 S HN 0.390 nan 8.310 nan 0.000 0.469 83 A N 1.535 124.044 122.820 -0.518 0.000 1.877 83 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 83 A C 2.102 179.470 177.584 -0.359 0.000 1.186 83 A CA 1.209 53.015 52.037 -0.386 0.000 0.620 83 A CB -0.765 18.162 19.000 -0.122 0.000 0.822 83 A HN 0.454 nan 8.150 nan 0.000 0.443 84 L N -0.832 120.220 121.223 -0.285 0.000 2.141 84 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 84 L C 2.572 179.322 176.870 -0.201 0.000 1.094 84 L CA 1.340 56.041 54.840 -0.231 0.000 0.763 84 L CB -0.584 41.385 42.059 -0.151 0.000 0.908 84 L HN 0.498 nan 8.230 nan 0.000 0.437 85 E N 0.108 120.175 120.200 -0.223 0.000 2.070 85 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 85 E C 2.353 178.848 176.600 -0.177 0.000 1.004 85 E CA 1.437 57.723 56.400 -0.190 0.000 0.805 85 E CB -0.026 29.543 29.700 -0.218 0.000 0.744 85 E HN 0.444 nan 8.360 nan 0.000 0.451 86 R N 0.170 120.531 120.500 -0.233 0.000 2.075 86 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 86 R C 2.469 178.695 176.300 -0.122 0.000 1.126 86 R CA 1.000 57.001 56.100 -0.165 0.000 0.963 86 R CB -0.300 29.889 30.300 -0.185 0.000 0.858 86 R HN 0.174 nan 8.270 nan 0.000 0.435 87 I N 1.169 121.630 120.570 -0.182 0.000 2.163 87 I HA -0.259 3.911 4.170 -0.000 0.000 0.243 87 I C 2.102 178.180 176.117 -0.064 0.000 1.085 87 I CA 1.352 62.554 61.300 -0.162 0.000 1.347 87 I CB -0.215 37.563 38.000 -0.370 0.000 1.044 87 I HN 0.157 nan 8.210 nan 0.000 0.408 88 E N 0.328 120.484 120.200 -0.072 0.000 2.418 88 E HA -0.092 4.257 4.350 -0.000 0.000 0.197 88 E C 2.139 178.726 176.600 -0.023 0.000 1.026 88 E CA 0.732 57.114 56.400 -0.030 0.000 0.862 88 E CB -0.012 29.665 29.700 -0.037 0.000 0.799 88 E HN 0.426 nan 8.360 nan 0.000 0.518 89 S N 0.325 116.004 115.700 -0.034 0.000 2.527 89 S HA 0.084 4.554 4.470 -0.000 0.000 0.222 89 S C 1.433 176.032 174.600 -0.001 0.000 0.985 89 S CA 0.283 58.471 58.200 -0.020 0.000 0.921 89 S CB 0.231 63.413 63.200 -0.029 0.000 0.772 89 S HN 0.164 nan 8.310 nan 0.000 0.529 90 L N 1.361 122.589 121.223 0.008 0.000 3.141 90 L HA 0.360 4.700 4.340 -0.000 0.000 0.267 90 L C 0.706 177.601 176.870 0.041 0.000 1.281 90 L CA -0.479 54.377 54.840 0.026 0.000 1.037 90 L CB 0.486 42.565 42.059 0.032 0.000 1.407 90 L HN 0.152 nan 8.230 nan 0.000 0.566 91 G N 0.043 108.867 108.800 0.039 0.000 2.457 91 G HA2 0.455 4.415 3.960 -0.000 0.000 0.316 91 G HA3 0.455 4.415 3.960 -0.000 0.000 0.316 91 G C 0.389 175.325 174.900 0.059 0.000 1.030 91 G CA -0.096 45.025 45.100 0.035 0.000 1.073 91 G HN 0.223 nan 8.290 nan 0.000 0.430 92 G N 1.456 110.301 108.800 0.075 0.000 2.616 92 G HA2 0.537 4.497 3.960 -0.000 0.000 0.268 92 G HA3 0.537 4.497 3.960 -0.000 0.000 0.268 92 G C -0.242 174.724 174.900 0.110 0.000 1.213 92 G CA -0.678 44.502 45.100 0.133 0.000 0.926 92 G HN 0.553 nan 8.290 nan 0.000 0.523 93 K N -0.138 120.352 120.400 0.151 0.000 2.324 93 K HA 0.370 4.690 4.320 -0.000 0.000 0.253 93 K C -0.713 175.985 176.600 0.163 0.000 0.932 93 K CA -0.545 55.811 56.287 0.116 0.000 0.799 93 K CB 2.087 34.640 32.500 0.088 0.000 1.154 93 K HN 0.384 nan 8.250 nan 0.000 0.425 94 T N 1.979 116.604 114.554 0.118 0.000 2.799 94 T HA 0.039 4.389 4.350 -0.000 0.000 0.296 94 T C 1.342 176.117 174.700 0.125 0.000 0.947 94 T CA -0.309 61.873 62.100 0.136 0.000 1.141 94 T CB 0.791 69.705 68.868 0.077 0.000 0.891 94 T HN 0.270 nan 8.240 nan 0.000 0.533 95 V N 2.806 122.817 119.914 0.161 0.000 2.492 95 V HA 0.112 4.232 4.120 -0.000 0.000 0.241 95 V C 1.445 177.614 176.094 0.125 0.000 1.041 95 V CA 1.017 63.390 62.300 0.122 0.000 1.057 95 V CB -0.084 31.807 31.823 0.114 0.000 0.711 95 V HN 1.026 nan 8.190 nan 0.000 0.468 96 T N -1.292 113.374 114.554 0.186 0.000 2.921 96 T HA 0.702 5.051 4.350 -0.000 0.000 0.297 96 T C -0.047 174.735 174.700 0.138 0.000 1.013 96 T CA -0.040 62.160 62.100 0.166 0.000 0.990 96 T CB 1.687 70.696 68.868 0.235 0.000 1.023 96 T HN 0.357 nan 8.240 nan 0.000 0.447 97 G N 1.310 110.161 108.800 0.084 0.000 2.588 97 G HA2 0.436 4.395 3.960 -0.000 0.000 0.278 97 G HA3 0.436 4.395 3.960 -0.000 0.000 0.278 97 G C -0.142 174.780 174.900 0.037 0.000 1.307 97 G CA -1.151 43.976 45.100 0.046 0.000 1.016 97 G HN 1.027 nan 8.290 nan 0.000 0.503 98 R N -0.576 119.923 120.500 -0.000 0.000 2.504 98 R HA 0.175 4.515 4.340 -0.000 0.000 0.291 98 R C -0.737 175.596 176.300 0.056 0.000 0.974 98 R CA 0.720 56.818 56.100 -0.003 0.000 1.077 98 R CB -0.241 30.005 30.300 -0.090 0.000 0.926 98 R HN 0.361 nan 8.270 nan 0.000 0.407 99 T N 7.805 122.424 114.554 0.108 0.000 2.928 99 T HA 0.333 4.683 4.350 -0.000 0.000 0.296 99 T C -2.634 172.140 174.700 0.123 0.000 1.000 99 T CA -1.365 60.803 62.100 0.113 0.000 0.989 99 T CB 1.974 70.890 68.868 0.080 0.000 1.005 99 T HN 0.476 nan 8.240 nan 0.000 0.442 100 P HA 0.263 nan 4.420 nan 0.000 0.268 100 P C -0.842 176.353 177.300 -0.174 0.000 1.205 100 P CA -0.336 62.652 63.100 -0.187 0.000 0.771 100 P CB 0.566 32.195 31.700 -0.119 0.000 0.858 101 V N 3.728 123.480 119.914 -0.270 0.000 2.304 101 V HA 0.478 4.598 4.120 -0.000 0.000 0.278 101 V C 1.170 177.203 176.094 -0.100 0.000 1.018 101 V CA 0.463 62.707 62.300 -0.094 0.000 0.814 101 V CB 0.228 32.102 31.823 0.084 0.000 1.021 101 V HN 1.042 nan 8.190 nan 0.000 0.440 102 G N 5.716 114.470 108.800 -0.076 0.000 2.602 102 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.306 102 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.306 102 G C 0.528 175.357 174.900 -0.118 0.000 1.301 102 G CA 0.810 45.874 45.100 -0.060 0.000 0.974 102 G HN 1.123 nan 8.290 nan 0.000 0.547 103 N N -0.246 118.404 118.700 -0.084 0.000 2.235 103 N HA 0.338 5.078 4.740 -0.000 0.000 0.209 103 N C 1.555 177.000 175.510 -0.108 0.000 1.122 103 N CA 0.999 53.986 53.050 -0.106 0.000 0.845 103 N CB 0.356 38.814 38.487 -0.048 0.000 1.004 103 N HN 0.483 nan 8.380 nan 0.000 0.499 104 M N -0.659 118.893 119.600 -0.079 0.000 2.486 104 M HA 0.376 4.856 4.480 -0.000 0.000 0.264 104 M C 1.026 177.311 176.300 -0.024 0.000 1.125 104 M CA 0.637 55.961 55.300 0.041 0.000 1.144 104 M CB 0.400 33.101 32.600 0.168 0.000 1.353 104 M HN 0.351 nan 8.290 nan 0.000 0.466 105 G N -1.140 107.405 108.800 -0.425 0.000 2.399 105 G HA2 0.390 4.350 3.960 -0.000 0.000 0.256 105 G HA3 0.390 4.350 3.960 -0.000 0.000 0.256 105 G C -1.883 172.127 174.900 -1.485 0.000 1.236 105 G CA -1.070 43.438 45.100 -0.986 0.000 0.914 105 G HN 0.049 nan 8.290 nan 0.000 0.482 106 F N 0.323 119.654 119.950 -1.031 0.000 2.601 106 F HA 0.823 5.350 4.527 -0.000 0.000 0.309 106 F C 0.449 175.929 175.800 -0.533 0.000 1.089 106 F CA -0.248 57.415 58.000 -0.561 0.000 0.940 106 F CB 2.537 41.307 39.000 -0.382 0.000 1.273 106 F HN 0.852 nan 8.300 nan 0.000 0.450 107 A N 1.308 124.093 122.820 -0.058 0.000 2.423 107 A HA 1.027 5.347 4.320 -0.000 0.000 0.304 107 A C -1.343 176.194 177.584 -0.078 0.000 1.104 107 A CA -0.407 51.613 52.037 -0.029 0.000 0.757 107 A CB 1.687 20.697 19.000 0.017 0.000 1.313 107 A HN 1.352 nan 8.150 nan 0.000 0.423 108 A N -0.234 122.468 122.820 -0.197 0.000 2.609 108 A HA 0.791 5.111 4.320 -0.000 0.000 0.291 108 A C -1.987 175.386 177.584 -0.353 0.000 1.096 108 A CA -0.443 51.512 52.037 -0.136 0.000 0.684 108 A CB 0.876 19.875 19.000 -0.001 0.000 1.282 108 A HN 0.999 nan 8.150 nan 0.000 0.412 109 Y N -0.511 119.887 120.300 0.162 0.000 2.477 109 Y HA 0.689 5.238 4.550 -0.000 0.000 0.347 109 Y C -0.367 175.660 175.900 0.212 0.000 0.981 109 Y CA -0.611 57.574 58.100 0.142 0.000 1.033 109 Y CB 2.113 40.600 38.460 0.046 0.000 1.245 109 Y HN 0.827 nan 8.280 nan 0.000 0.455 110 F N -1.334 118.729 119.950 0.188 0.000 2.643 110 F HA 0.867 5.393 4.527 -0.000 0.000 0.314 110 F C -0.802 175.060 175.800 0.103 0.000 1.096 110 F CA -1.261 56.806 58.000 0.111 0.000 0.953 110 F CB 1.376 40.417 39.000 0.069 0.000 1.345 110 F HN 0.379 nan 8.300 nan 0.000 0.468 111 T N -0.445 114.204 114.554 0.159 0.000 2.829 111 T HA 0.501 4.851 4.350 -0.000 0.000 0.282 111 T C -0.611 174.229 174.700 0.233 0.000 0.990 111 T CA -0.643 61.486 62.100 0.049 0.000 1.028 111 T CB 1.379 70.282 68.868 0.058 0.000 0.951 111 T HN 0.808 nan 8.240 nan 0.000 0.460 112 D N 1.411 121.890 120.400 0.132 0.000 2.447 112 D HA 0.143 4.783 4.640 -0.000 0.000 0.265 112 D C 1.576 177.964 176.300 0.146 0.000 1.250 112 D CA -0.298 53.843 54.000 0.236 0.000 1.046 112 D CB 0.094 41.008 40.800 0.191 0.000 1.095 112 D HN 0.510 nan 8.370 nan 0.000 0.555 113 S N -1.308 114.468 115.700 0.127 0.000 2.469 113 S HA -0.143 4.327 4.470 -0.000 0.000 0.238 113 S C 0.873 175.511 174.600 0.063 0.000 0.998 113 S CA 0.574 58.825 58.200 0.085 0.000 0.957 113 S CB -0.368 62.876 63.200 0.073 0.000 0.764 113 S HN 0.516 nan 8.310 nan 0.000 0.514 114 E N 0.536 120.772 120.200 0.060 0.000 2.501 114 E HA 0.296 4.645 4.350 -0.000 0.000 0.201 114 E C 1.322 177.942 176.600 0.033 0.000 1.016 114 E CA 0.439 56.864 56.400 0.042 0.000 0.920 114 E CB 0.068 29.791 29.700 0.039 0.000 1.023 114 E HN 0.621 nan 8.360 nan 0.000 0.474 115 G N 1.782 110.604 108.800 0.037 0.000 2.176 115 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.253 115 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.253 115 G C 0.078 174.980 174.900 0.004 0.000 0.979 115 G CA 0.108 45.222 45.100 0.023 0.000 0.641 115 G HN 0.366 nan 8.290 nan 0.000 0.530 116 N N -0.018 118.678 118.700 -0.005 0.000 2.520 116 N HA 0.443 5.183 4.740 -0.000 0.000 0.273 116 N C 0.214 175.665 175.510 -0.098 0.000 1.155 116 N CA -0.355 52.674 53.050 -0.035 0.000 0.967 116 N CB 1.821 40.292 38.487 -0.027 0.000 1.092 116 N HN 0.098 nan 8.380 nan 0.000 0.457 117 V N 2.745 122.600 119.914 -0.098 0.000 2.555 117 V HA 0.227 4.346 4.120 -0.000 0.000 0.286 117 V C 0.220 176.196 176.094 -0.197 0.000 1.044 117 V CA -0.179 62.032 62.300 -0.148 0.000 1.026 117 V CB 0.770 32.541 31.823 -0.087 0.000 0.981 117 V HN 0.348 nan 8.190 nan 0.000 0.480 118 V N 3.458 123.115 119.914 -0.429 0.000 2.925 118 V HA 0.788 4.907 4.120 -0.000 0.000 0.311 118 V C 0.486 176.417 176.094 -0.272 0.000 1.104 118 V CA -0.443 61.601 62.300 -0.426 0.000 0.954 118 V CB 2.165 33.560 31.823 -0.713 0.000 1.022 118 V HN 0.937 nan 8.190 nan 0.000 0.427 119 G N 2.102 110.921 108.800 0.032 0.000 2.437 119 G HA2 0.753 4.712 3.960 -0.000 0.000 0.319 119 G HA3 0.753 4.712 3.960 -0.000 0.000 0.319 119 G C -1.192 173.806 174.900 0.164 0.000 1.158 119 G CA -0.595 44.522 45.100 0.028 0.000 0.899 119 G HN 0.558 nan 8.290 nan 0.000 0.502 120 L N 0.353 121.623 121.223 0.078 0.000 2.354 120 L HA 0.590 4.929 4.340 -0.000 0.000 0.269 120 L C -0.864 176.091 176.870 0.142 0.000 1.005 120 L CA -0.937 53.989 54.840 0.143 0.000 0.819 120 L CB 2.747 44.869 42.059 0.106 0.000 1.311 120 L HN 0.589 nan 8.230 nan 0.000 0.423 121 W N 3.344 124.618 121.300 -0.042 0.000 2.839 121 W HA 0.428 5.088 4.660 -0.000 0.000 0.334 121 W C -1.486 175.024 176.519 -0.015 0.000 1.064 121 W CA -0.447 56.861 57.345 -0.062 0.000 1.236 121 W CB 2.147 31.547 29.460 -0.100 0.000 1.405 121 W HN 0.590 nan 8.180 nan 0.000 0.478 122 E N 3.907 123.660 120.200 -0.745 0.000 2.191 122 E HA 0.306 4.656 4.350 -0.000 0.000 0.263 122 E C -0.765 175.348 176.600 -0.813 0.000 0.881 122 E CA -0.287 55.794 56.400 -0.532 0.000 0.757 122 E CB 1.723 31.268 29.700 -0.259 0.000 1.147 122 E HN 0.200 nan 8.360 nan 0.000 0.414 123 T N 2.400 116.700 114.554 -0.423 0.000 2.919 123 T HA 0.296 4.646 4.350 -0.000 0.000 0.302 123 T C 0.171 174.825 174.700 -0.076 0.000 1.031 123 T CA -0.236 61.758 62.100 -0.177 0.000 1.127 123 T CB 1.151 70.078 68.868 0.098 0.000 0.952 123 T HN 0.565 nan 8.240 nan 0.000 0.540 124 A N 4.266 127.056 122.820 -0.050 0.000 2.511 124 A HA 0.392 4.712 4.320 -0.000 0.000 0.242 124 A C 0.643 178.252 177.584 0.042 0.000 1.069 124 A CA -0.016 52.051 52.037 0.050 0.000 0.763 124 A CB 0.177 19.160 19.000 -0.029 0.000 1.001 124 A HN 0.853 nan 8.150 nan 0.000 0.498 125 R N 0.000 120.530 120.500 0.050 0.000 2.786 125 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 125 R CA 0.000 56.114 56.100 0.023 0.000 0.921 125 R CB 0.000 30.303 30.300 0.004 0.000 0.687 125 R HN 0.000 nan 8.270 nan 0.000 0.535