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 1nmd_1_G DATA FIRST_RESID 3 DATA SEQUENCE VEHPEFLKAG KEPGLQIWRV EKFDLVPVPT NLYGDFFTGD AYVILKTVQL DATA SEQUENCE RNGNLQYDLH YWLGNECSQD ESGAAAIFTV QLDDYLNGRA VQHREVQGFE DATA SEQUENCE SATFLGYFKS GLKYKKGGVA SGF 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 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.036 176.094 -0.096 0.000 1.182 3 V CA 0.000 62.325 62.300 0.042 0.000 1.235 3 V CB 0.000 31.827 31.823 0.007 0.000 1.184 4 E N 3.031 123.236 120.200 0.008 0.000 2.341 4 E HA 0.265 4.612 4.350 -0.004 0.000 0.256 4 E C -0.029 176.404 176.600 -0.279 0.000 1.125 4 E CA 0.266 56.616 56.400 -0.084 0.000 0.939 4 E CB 0.254 30.050 29.700 0.160 0.000 0.991 4 E HN 1.083 nan 8.360 nan 0.000 0.458 5 H N 3.749 122.358 119.070 -0.769 0.000 2.472 5 H HA 0.284 4.838 4.556 -0.004 0.000 0.335 5 H C -1.922 173.208 175.328 -0.330 0.000 1.136 5 H CA -2.178 53.485 56.048 -0.642 0.000 1.264 5 H CB 2.151 31.244 29.762 -1.115 0.000 1.486 5 H HN 0.189 nan 8.280 nan 0.000 0.517 6 P HA -0.194 nan 4.420 nan 0.000 0.216 6 P C 1.098 178.445 177.300 0.078 0.000 1.154 6 P CA 1.273 64.282 63.100 -0.152 0.000 0.865 6 P CB 0.404 31.965 31.700 -0.232 0.000 0.789 7 E N -1.768 118.614 120.200 0.303 0.000 2.204 7 E HA -0.092 4.256 4.350 -0.004 0.000 0.194 7 E C 1.856 178.604 176.600 0.247 0.000 0.989 7 E CA 0.745 57.344 56.400 0.332 0.000 0.824 7 E CB -0.654 29.192 29.700 0.243 0.000 0.756 7 E HN 0.287 nan 8.360 nan 0.000 0.477 8 F N 0.655 120.479 119.950 -0.210 0.000 2.234 8 F HA -0.038 4.487 4.527 -0.004 0.000 0.299 8 F C 2.258 177.830 175.800 -0.380 0.000 1.087 8 F CA 0.419 58.088 58.000 -0.552 0.000 1.340 8 F CB -0.731 37.663 39.000 -1.010 0.000 1.031 8 F HN -0.018 nan 8.300 nan 0.000 0.500 9 L N -0.301 120.959 121.223 0.062 0.000 2.131 9 L HA -0.219 4.119 4.340 -0.004 0.000 0.210 9 L C 2.233 179.225 176.870 0.202 0.000 1.092 9 L CA 1.317 56.265 54.840 0.180 0.000 0.759 9 L CB -0.471 41.669 42.059 0.134 0.000 0.903 9 L HN 0.085 nan 8.230 nan 0.000 0.435 10 K N 0.184 120.704 120.400 0.201 0.000 2.243 10 K HA 0.145 4.462 4.320 -0.004 0.000 0.201 10 K C 0.988 177.746 176.600 0.264 0.000 1.051 10 K CA 0.389 56.811 56.287 0.225 0.000 0.970 10 K CB -0.022 32.630 32.500 0.253 0.000 0.755 10 K HN 0.173 nan 8.250 nan 0.000 0.465 11 A N 1.420 124.410 122.820 0.283 0.000 2.567 11 A HA 0.295 4.612 4.320 -0.004 0.000 0.240 11 A C 1.112 178.830 177.584 0.222 0.000 1.053 11 A CA 0.834 53.045 52.037 0.290 0.000 0.755 11 A CB -0.629 18.406 19.000 0.058 0.000 0.978 11 A HN 0.541 nan 8.150 nan 0.000 0.507 12 G N 0.796 109.744 108.800 0.247 0.000 2.321 12 G HA2 -0.124 3.834 3.960 -0.004 0.000 0.287 12 G HA3 -0.124 3.834 3.960 -0.004 0.000 0.287 12 G C 0.837 175.935 174.900 0.329 0.000 1.018 12 G CA 1.370 46.671 45.100 0.335 0.000 0.855 12 G HN 1.637 nan 8.290 nan 0.000 0.507 13 K N -1.033 119.504 120.400 0.227 0.000 2.076 13 K HA 0.376 4.693 4.320 -0.004 0.000 0.204 13 K C 1.032 177.714 176.600 0.137 0.000 1.051 13 K CA 1.853 58.245 56.287 0.175 0.000 0.949 13 K CB -0.051 32.534 32.500 0.142 0.000 0.726 13 K HN 0.771 nan 8.250 nan 0.000 0.443 14 E N -0.638 119.633 120.200 0.118 0.000 2.392 14 E HA 0.396 4.744 4.350 -0.004 0.000 0.269 14 E C -2.845 173.788 176.600 0.054 0.000 0.924 14 E CA -2.651 53.790 56.400 0.069 0.000 0.784 14 E CB 1.960 31.686 29.700 0.043 0.000 1.292 14 E HN -0.010 nan 8.360 nan 0.000 0.447 15 P HA 0.263 nan 4.420 nan 0.000 0.266 15 P C -0.194 177.094 177.300 -0.019 0.000 1.195 15 P CA 0.335 63.427 63.100 -0.013 0.000 0.768 15 P CB 0.648 32.329 31.700 -0.032 0.000 0.838 16 G N 0.992 109.768 108.800 -0.040 0.000 2.339 16 G HA2 0.289 4.246 3.960 -0.004 0.000 0.275 16 G HA3 0.289 4.246 3.960 -0.004 0.000 0.275 16 G C -2.429 172.413 174.900 -0.097 0.000 1.323 16 G CA -0.680 44.380 45.100 -0.066 0.000 0.927 16 G HN 0.619 nan 8.290 nan 0.000 0.486 17 L N -0.013 121.156 121.223 -0.090 0.000 2.365 17 L HA 0.852 5.190 4.340 -0.004 0.000 0.273 17 L C -0.350 176.506 176.870 -0.023 0.000 1.000 17 L CA -0.381 54.386 54.840 -0.122 0.000 0.819 17 L CB 2.095 44.031 42.059 -0.206 0.000 1.284 17 L HN 0.714 nan 8.230 nan 0.000 0.418 18 Q N 4.467 124.175 119.800 -0.154 0.000 2.323 18 Q HA 0.695 5.032 4.340 -0.004 0.000 0.271 18 Q C -1.541 174.059 176.000 -0.666 0.000 1.048 18 Q CA -0.393 55.167 55.803 -0.404 0.000 0.792 18 Q CB 2.758 31.177 28.738 -0.532 0.000 1.280 18 Q HN 0.556 nan 8.270 nan 0.000 0.441 19 I N 1.709 121.748 120.570 -0.886 0.000 2.533 19 I HA 0.519 4.686 4.170 -0.004 0.000 0.290 19 I C -0.990 174.844 176.117 -0.472 0.000 1.056 19 I CA -0.735 60.200 61.300 -0.608 0.000 1.057 19 I CB 1.553 39.034 38.000 -0.866 0.000 1.240 19 I HN 0.410 nan 8.210 nan 0.000 0.423 20 W N 4.536 125.917 121.300 0.135 0.000 2.936 20 W HA 0.540 5.198 4.660 -0.003 0.000 0.338 20 W C -0.379 176.241 176.519 0.168 0.000 1.121 20 W CA -0.751 56.665 57.345 0.118 0.000 1.209 20 W CB 2.435 31.914 29.460 0.031 0.000 1.420 20 W HN 0.376 nan 8.180 nan 0.000 0.516 21 R N 1.082 121.745 120.500 0.271 0.000 2.532 21 R HA 0.561 4.899 4.340 -0.004 0.000 0.295 21 R C -1.038 175.257 176.300 -0.009 0.000 0.968 21 R CA -0.525 55.537 56.100 -0.064 0.000 0.916 21 R CB 1.886 32.014 30.300 -0.286 0.000 1.124 21 R HN 0.286 nan 8.270 nan 0.000 0.463 22 V N 4.039 123.930 119.914 -0.039 0.000 2.470 22 V HA 0.119 4.237 4.120 -0.004 0.000 0.276 22 V C -0.277 175.791 176.094 -0.043 0.000 1.040 22 V CA 0.440 62.760 62.300 0.033 0.000 1.008 22 V CB 1.025 32.900 31.823 0.087 0.000 0.990 22 V HN 0.805 nan 8.190 nan 0.000 0.477 23 E N 4.304 124.495 120.200 -0.015 0.000 2.279 23 E HA 0.404 4.752 4.350 -0.004 0.000 0.252 23 E C -0.508 176.064 176.600 -0.047 0.000 0.894 23 E CA -0.882 55.489 56.400 -0.049 0.000 0.785 23 E CB 1.214 30.905 29.700 -0.015 0.000 1.237 23 E HN 0.552 nan 8.360 nan 0.000 0.418 24 K N 2.041 122.342 120.400 -0.164 0.000 3.653 24 K HA -0.238 4.080 4.320 -0.004 0.000 0.275 24 K C -0.651 175.930 176.600 -0.032 0.000 0.962 24 K CA 0.552 56.712 56.287 -0.212 0.000 0.773 24 K CB -1.590 30.881 32.500 -0.048 0.000 1.463 24 K HN 0.793 nan 8.250 nan 0.000 0.450 25 F N -3.146 116.816 119.950 0.020 0.000 2.953 25 F HA -0.356 4.168 4.527 -0.004 0.000 0.292 25 F C 0.653 176.604 175.800 0.250 0.000 0.747 25 F CA 1.123 59.161 58.000 0.064 0.000 1.222 25 F CB -0.876 38.120 39.000 -0.007 0.000 1.457 25 F HN 0.467 nan 8.300 nan 0.000 0.383 26 D N 0.204 120.809 120.400 0.342 0.000 2.490 26 D HA 0.566 5.204 4.640 -0.004 0.000 0.232 26 D C -1.145 175.144 176.300 -0.019 0.000 1.053 26 D CA -0.605 53.541 54.000 0.244 0.000 0.914 26 D CB 1.613 42.515 40.800 0.170 0.000 1.431 26 D HN -0.043 nan 8.370 nan 0.000 0.483 27 L N 2.932 123.879 121.223 -0.460 0.000 2.259 27 L HA 0.437 4.775 4.340 -0.004 0.000 0.288 27 L C -1.153 175.640 176.870 -0.129 0.000 1.051 27 L CA -0.368 54.127 54.840 -0.575 0.000 0.824 27 L CB 0.866 42.180 42.059 -1.241 0.000 1.206 27 L HN 0.208 nan 8.230 nan 0.000 0.429 28 V N 7.421 127.381 119.914 0.078 0.000 2.417 28 V HA 0.510 4.628 4.120 -0.004 0.000 0.291 28 V C -2.060 174.242 176.094 0.346 0.000 1.024 28 V CA -1.679 60.741 62.300 0.200 0.000 0.861 28 V CB 1.496 33.392 31.823 0.121 0.000 0.985 28 V HN 0.644 nan 8.190 nan 0.000 0.436 29 P HA 0.154 nan 4.420 nan 0.000 0.271 29 P C -0.525 176.859 177.300 0.140 0.000 1.216 29 P CA 0.034 63.268 63.100 0.224 0.000 0.776 29 P CB 1.013 32.813 31.700 0.166 0.000 0.881 30 V N 5.333 125.310 119.914 0.106 0.000 2.509 30 V HA 0.215 4.333 4.120 -0.004 0.000 0.284 30 V C -1.930 174.280 176.094 0.194 0.000 1.047 30 V CA -1.840 60.559 62.300 0.166 0.000 0.952 30 V CB 0.575 32.491 31.823 0.154 0.000 0.988 30 V HN 0.528 nan 8.190 nan 0.000 0.469 31 P HA 0.068 nan 4.420 nan 0.000 0.264 31 P C 1.190 178.467 177.300 -0.039 0.000 1.193 31 P CA 0.106 63.223 63.100 0.028 0.000 0.763 31 P CB 0.408 32.116 31.700 0.014 0.000 0.810 32 T N -0.350 114.044 114.554 -0.267 0.000 2.802 32 T HA -0.252 4.096 4.350 -0.004 0.000 0.269 32 T C 1.225 175.648 174.700 -0.461 0.000 1.062 32 T CA 1.580 63.226 62.100 -0.758 0.000 1.133 32 T CB -0.910 67.566 68.868 -0.652 0.000 0.852 32 T HN 0.480 nan 8.240 nan 0.000 0.485 33 N N 0.902 119.472 118.700 -0.216 0.000 2.512 33 N HA -0.023 4.715 4.740 -0.004 0.000 0.183 33 N C 0.977 176.435 175.510 -0.086 0.000 1.073 33 N CA 0.404 53.372 53.050 -0.137 0.000 0.911 33 N CB -0.165 38.265 38.487 -0.096 0.000 0.964 33 N HN 0.341 nan 8.380 nan 0.000 0.447 34 L N 0.150 121.347 121.223 -0.043 0.000 2.693 34 L HA 0.279 4.616 4.340 -0.004 0.000 0.235 34 L C -0.290 176.555 176.870 -0.043 0.000 1.127 34 L CA -0.822 53.987 54.840 -0.051 0.000 0.914 34 L CB -1.143 40.889 42.059 -0.045 0.000 1.193 34 L HN -0.037 nan 8.230 nan 0.000 0.502 35 Y N 0.980 121.158 120.300 -0.203 0.000 2.721 35 Y HA 0.352 4.900 4.550 -0.004 0.000 0.329 35 Y C 1.720 177.475 175.900 -0.241 0.000 1.211 35 Y CA 0.809 58.782 58.100 -0.212 0.000 1.512 35 Y CB 0.006 38.414 38.460 -0.087 0.000 1.249 35 Y HN 0.337 nan 8.280 nan 0.000 0.549 36 G N 2.576 111.097 108.800 -0.465 0.000 2.232 36 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.226 36 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.226 36 G C -0.219 174.275 174.900 -0.677 0.000 0.996 36 G CA -0.102 44.630 45.100 -0.614 0.000 0.626 36 G HN 0.525 nan 8.290 nan 0.000 0.509 37 D N 1.082 121.072 120.400 -0.684 0.000 2.485 37 D HA 0.537 5.174 4.640 -0.004 0.000 0.221 37 D C -0.331 175.535 176.300 -0.725 0.000 1.112 37 D CA -0.156 53.529 54.000 -0.526 0.000 0.911 37 D CB -0.060 40.509 40.800 -0.384 0.000 1.019 37 D HN 0.181 nan 8.370 nan 0.000 0.516 38 F N 1.384 121.001 119.950 -0.555 0.000 2.411 38 F HA 0.322 4.847 4.527 -0.004 0.000 0.355 38 F C 0.820 176.529 175.800 -0.152 0.000 1.117 38 F CA -0.818 56.780 58.000 -0.670 0.000 1.139 38 F CB 0.631 38.809 39.000 -1.369 0.000 1.120 38 F HN 0.144 nan 8.300 nan 0.000 0.493 39 F N 1.853 122.024 119.950 0.368 0.000 2.504 39 F HA 0.061 4.586 4.527 -0.004 0.000 0.369 39 F C 1.822 177.924 175.800 0.503 0.000 1.082 39 F CA -0.262 57.960 58.000 0.371 0.000 1.216 39 F CB 1.095 40.294 39.000 0.332 0.000 1.108 39 F HN 0.603 nan 8.300 nan 0.000 0.554 40 T N -0.893 114.001 114.554 0.566 0.000 3.113 40 T HA -0.023 4.324 4.350 -0.004 0.000 0.263 40 T C 1.685 176.554 174.700 0.281 0.000 1.143 40 T CA 0.746 63.098 62.100 0.420 0.000 1.090 40 T CB -0.201 68.789 68.868 0.203 0.000 0.922 40 T HN 0.716 nan 8.240 nan 0.000 0.521 41 G N 0.137 109.111 108.800 0.290 0.000 3.189 41 G HA2 0.298 4.256 3.960 -0.004 0.000 0.225 41 G HA3 0.298 4.256 3.960 -0.004 0.000 0.225 41 G C -0.316 174.666 174.900 0.138 0.000 1.159 41 G CA -0.351 44.836 45.100 0.144 0.000 0.763 41 G HN 0.395 nan 8.290 nan 0.000 0.549 42 D N -0.568 120.011 120.400 0.298 0.000 2.497 42 D HA 0.717 5.354 4.640 -0.004 0.000 0.243 42 D C -0.382 176.131 176.300 0.355 0.000 1.039 42 D CA -0.288 53.852 54.000 0.233 0.000 1.052 42 D CB 1.971 42.870 40.800 0.165 0.000 1.344 42 D HN 0.086 nan 8.370 nan 0.000 0.553 43 A N 0.275 123.212 122.820 0.195 0.000 2.386 43 A HA 0.722 5.039 4.320 -0.004 0.000 0.311 43 A C -1.667 176.094 177.584 0.294 0.000 1.068 43 A CA -0.486 51.751 52.037 0.332 0.000 0.743 43 A CB 0.869 19.974 19.000 0.176 0.000 1.258 43 A HN 0.449 nan 8.150 nan 0.000 0.429 44 Y N -0.227 120.384 120.300 0.519 0.000 2.576 44 Y HA 0.610 5.157 4.550 -0.004 0.000 0.346 44 Y C -0.234 175.967 175.900 0.501 0.000 1.018 44 Y CA -0.995 57.410 58.100 0.508 0.000 1.050 44 Y CB 2.373 41.206 38.460 0.621 0.000 1.280 44 Y HN 0.423 nan 8.280 nan 0.000 0.474 45 V N 3.536 123.845 119.914 0.658 0.000 2.487 45 V HA 0.481 4.599 4.120 -0.004 0.000 0.298 45 V C -0.950 175.556 176.094 0.686 0.000 1.028 45 V CA -0.658 62.005 62.300 0.605 0.000 0.860 45 V CB 1.477 33.561 31.823 0.435 0.000 0.991 45 V HN 0.479 nan 8.190 nan 0.000 0.427 46 I N 5.838 126.791 120.570 0.638 0.000 2.389 46 I HA 0.488 4.656 4.170 -0.004 0.000 0.288 46 I C -0.668 175.766 176.117 0.527 0.000 0.999 46 I CA -0.390 61.234 61.300 0.540 0.000 1.129 46 I CB 1.751 40.154 38.000 0.671 0.000 1.288 46 I HN 0.450 nan 8.210 nan 0.000 0.444 47 L N 7.144 128.609 121.223 0.403 0.000 2.305 47 L HA 0.615 4.953 4.340 -0.004 0.000 0.284 47 L C -0.528 176.447 176.870 0.175 0.000 1.013 47 L CA -0.568 54.490 54.840 0.363 0.000 0.819 47 L CB 0.960 43.270 42.059 0.419 0.000 1.227 47 L HN 0.467 nan 8.230 nan 0.000 0.417 48 K N 3.178 123.675 120.400 0.161 0.000 2.389 48 K HA 0.517 4.834 4.320 -0.004 0.000 0.261 48 K C -1.078 175.566 176.600 0.073 0.000 1.014 48 K CA -0.152 56.079 56.287 -0.093 0.000 0.920 48 K CB 0.834 33.062 32.500 -0.452 0.000 1.149 48 K HN 0.686 nan 8.250 nan 0.000 0.444 49 T N 3.488 118.078 114.554 0.061 0.000 2.767 49 T HA 0.413 4.761 4.350 -0.004 0.000 0.288 49 T C -0.694 173.976 174.700 -0.051 0.000 0.963 49 T CA -0.626 61.513 62.100 0.065 0.000 1.019 49 T CB 1.052 70.015 68.868 0.158 0.000 0.923 49 T HN 0.268 nan 8.240 nan 0.000 0.468 50 V N 3.641 123.497 119.914 -0.098 0.000 2.604 50 V HA 0.390 4.508 4.120 -0.004 0.000 0.305 50 V C 0.053 176.085 176.094 -0.104 0.000 1.043 50 V CA -0.991 61.261 62.300 -0.080 0.000 0.888 50 V CB 1.935 33.730 31.823 -0.046 0.000 0.995 50 V HN 0.840 nan 8.190 nan 0.000 0.429 51 Q N 3.488 123.245 119.800 -0.072 0.000 2.286 51 Q HA 0.567 4.905 4.340 -0.004 0.000 0.257 51 Q C -1.279 174.688 176.000 -0.056 0.000 0.941 51 Q CA -0.268 55.494 55.803 -0.067 0.000 0.912 51 Q CB 0.996 29.708 28.738 -0.044 0.000 1.192 51 Q HN 0.656 nan 8.270 nan 0.000 0.410 52 L N 3.629 124.815 121.223 -0.061 0.000 2.334 52 L HA 0.410 4.748 4.340 -0.004 0.000 0.275 52 L C 1.262 178.114 176.870 -0.029 0.000 1.036 52 L CA -1.233 53.581 54.840 -0.044 0.000 0.807 52 L CB 0.999 43.027 42.059 -0.052 0.000 1.231 52 L HN 0.677 nan 8.230 nan 0.000 0.438 53 R N 1.884 122.373 120.500 -0.020 0.000 2.134 53 R HA -0.243 4.094 4.340 -0.004 0.000 0.248 53 R C 1.676 177.969 176.300 -0.012 0.000 1.143 53 R CA 2.293 58.385 56.100 -0.013 0.000 0.957 53 R CB -1.377 28.918 30.300 -0.009 0.000 0.867 53 R HN 0.886 nan 8.270 nan 0.000 0.441 54 N N -1.047 117.646 118.700 -0.012 0.000 2.443 54 N HA -0.095 4.643 4.740 -0.004 0.000 0.184 54 N C 1.126 176.631 175.510 -0.009 0.000 1.037 54 N CA 1.396 54.441 53.050 -0.008 0.000 0.896 54 N CB 0.140 38.623 38.487 -0.007 0.000 0.959 54 N HN 0.328 nan 8.380 nan 0.000 0.442 55 G N -0.236 108.556 108.800 -0.014 0.000 2.307 55 G HA2 -0.291 3.666 3.960 -0.004 0.000 0.210 55 G HA3 -0.291 3.666 3.960 -0.004 0.000 0.210 55 G C -0.147 174.742 174.900 -0.018 0.000 1.005 55 G CA -0.047 45.046 45.100 -0.012 0.000 0.634 55 G HN 0.523 nan 8.290 nan 0.000 0.496 56 N N -0.033 118.652 118.700 -0.024 0.000 2.354 56 N HA 0.576 5.314 4.740 -0.004 0.000 0.246 56 N C 0.187 175.642 175.510 -0.093 0.000 1.285 56 N CA -0.195 52.833 53.050 -0.037 0.000 0.925 56 N CB 0.365 38.837 38.487 -0.025 0.000 1.174 56 N HN 0.305 nan 8.380 nan 0.000 0.478 57 L N 0.615 121.733 121.223 -0.175 0.000 2.334 57 L HA 0.381 4.719 4.340 -0.004 0.000 0.270 57 L C -0.007 176.540 176.870 -0.538 0.000 1.018 57 L CA -0.718 53.913 54.840 -0.349 0.000 0.811 57 L CB 1.570 43.372 42.059 -0.429 0.000 1.271 57 L HN 0.547 nan 8.230 nan 0.000 0.443 58 Q N 0.998 120.519 119.800 -0.466 0.000 2.274 58 Q HA 0.479 4.816 4.340 -0.004 0.000 0.260 58 Q C -1.952 173.807 176.000 -0.402 0.000 0.974 58 Q CA -0.547 55.057 55.803 -0.332 0.000 0.876 58 Q CB 1.526 30.197 28.738 -0.111 0.000 1.297 58 Q HN 0.560 nan 8.270 nan 0.000 0.446 59 Y N 1.185 121.539 120.300 0.090 0.000 2.499 59 Y HA 0.438 4.986 4.550 -0.004 0.000 0.347 59 Y C -1.111 174.887 175.900 0.164 0.000 0.987 59 Y CA -0.949 57.221 58.100 0.117 0.000 1.044 59 Y CB 2.517 41.040 38.460 0.105 0.000 1.245 59 Y HN 0.669 nan 8.280 nan 0.000 0.461 60 D N 2.442 123.087 120.400 0.407 0.000 2.855 60 D HA 0.441 5.079 4.640 -0.004 0.000 0.241 60 D C -1.410 175.154 176.300 0.441 0.000 1.277 60 D CA -0.307 53.947 54.000 0.422 0.000 0.918 60 D CB 1.713 42.833 40.800 0.532 0.000 1.462 60 D HN 0.320 nan 8.370 nan 0.000 0.559 61 L N 3.463 124.878 121.223 0.320 0.000 2.272 61 L HA 0.445 4.783 4.340 -0.004 0.000 0.289 61 L C -0.444 176.613 176.870 0.310 0.000 1.032 61 L CA -0.607 54.437 54.840 0.340 0.000 0.810 61 L CB 0.853 43.044 42.059 0.220 0.000 1.205 61 L HN 0.399 nan 8.230 nan 0.000 0.422 62 H N 3.879 123.237 119.070 0.479 0.000 2.547 62 H HA 0.290 4.843 4.556 -0.004 0.000 0.342 62 H C -1.316 174.241 175.328 0.381 0.000 1.048 62 H CA -0.604 55.671 56.048 0.378 0.000 1.204 62 H CB 1.736 31.716 29.762 0.364 0.000 1.493 62 H HN 0.491 nan 8.280 nan 0.000 0.511 63 Y N 0.283 120.740 120.300 0.261 0.000 2.334 63 Y HA 0.279 4.827 4.550 -0.004 0.000 0.336 63 Y C -0.756 175.246 175.900 0.170 0.000 0.960 63 Y CA -1.402 56.846 58.100 0.248 0.000 1.164 63 Y CB 0.763 39.328 38.460 0.176 0.000 1.155 63 Y HN 0.524 nan 8.280 nan 0.000 0.478 64 W N 7.098 128.453 121.300 0.092 0.000 2.361 64 W HA 0.664 5.322 4.660 -0.003 0.000 0.309 64 W C -1.740 174.821 176.519 0.069 0.000 1.122 64 W CA -1.188 56.089 57.345 -0.113 0.000 1.208 64 W CB 1.069 30.367 29.460 -0.270 0.000 1.246 64 W HN 0.586 nan 8.180 nan 0.000 0.490 65 L N 7.786 128.599 121.223 -0.684 0.000 2.294 65 L HA 0.500 4.838 4.340 -0.004 0.000 0.283 65 L C 0.957 177.193 176.870 -1.057 0.000 1.015 65 L CA -1.065 53.436 54.840 -0.564 0.000 0.831 65 L CB 0.785 42.663 42.059 -0.302 0.000 1.217 65 L HN 0.628 nan 8.230 nan 0.000 0.420 66 G N 0.980 109.305 108.800 -0.791 0.000 2.544 66 G HA2 -0.074 3.884 3.960 -0.004 0.000 0.242 66 G HA3 -0.074 3.884 3.960 -0.004 0.000 0.242 66 G C 0.735 175.451 174.900 -0.307 0.000 1.247 66 G CA -0.214 44.536 45.100 -0.585 0.000 0.840 66 G HN 0.784 nan 8.290 nan 0.000 0.578 67 N N 0.376 118.935 118.700 -0.235 0.000 2.192 67 N HA -0.134 4.604 4.740 -0.004 0.000 0.188 67 N C 1.607 177.080 175.510 -0.061 0.000 1.013 67 N CA 1.759 54.731 53.050 -0.130 0.000 0.863 67 N CB 0.115 38.553 38.487 -0.081 0.000 0.990 67 N HN 0.594 nan 8.380 nan 0.000 0.430 68 E N -0.680 119.507 120.200 -0.022 0.000 2.501 68 E HA 0.166 4.514 4.350 -0.004 0.000 0.200 68 E C -0.126 176.478 176.600 0.007 0.000 1.016 68 E CA -0.294 56.108 56.400 0.004 0.000 0.921 68 E CB -0.048 29.669 29.700 0.029 0.000 1.034 68 E HN 0.464 nan 8.360 nan 0.000 0.468 69 C N 0.807 120.105 119.300 -0.003 0.000 2.676 69 C HA 0.525 4.983 4.460 -0.004 0.000 0.416 69 C C 1.109 176.090 174.990 -0.016 0.000 1.299 69 C CA -1.256 57.762 59.018 -0.000 0.000 2.048 69 C CB 0.152 27.899 27.740 0.011 0.000 2.713 69 C HN 0.346 nan 8.230 nan 0.000 0.624 70 S N 1.887 117.567 115.700 -0.032 0.000 2.614 70 S HA 0.173 4.640 4.470 -0.004 0.000 0.265 70 S C 0.843 175.430 174.600 -0.022 0.000 1.303 70 S CA -0.105 58.086 58.200 -0.015 0.000 1.000 70 S CB 0.879 64.059 63.200 -0.033 0.000 0.935 70 S HN 0.975 nan 8.310 nan 0.000 0.551 71 Q N 0.986 120.830 119.800 0.074 0.000 2.152 71 Q HA -0.243 4.095 4.340 -0.004 0.000 0.206 71 Q C 1.609 177.604 176.000 -0.009 0.000 0.985 71 Q CA 2.167 58.032 55.803 0.104 0.000 0.863 71 Q CB -0.349 28.550 28.738 0.269 0.000 0.904 71 Q HN 0.923 nan 8.270 nan 0.000 0.422 72 D N -0.473 119.753 120.400 -0.291 0.000 2.144 72 D HA -0.218 4.420 4.640 -0.004 0.000 0.199 72 D C 1.244 177.330 176.300 -0.357 0.000 0.984 72 D CA 1.305 54.970 54.000 -0.558 0.000 0.834 72 D CB -0.262 39.697 40.800 -1.402 0.000 0.955 72 D HN 0.469 nan 8.370 nan 0.000 0.465 73 E N 0.660 120.685 120.200 -0.292 0.000 2.046 73 E HA -0.117 4.230 4.350 -0.004 0.000 0.190 73 E C 2.473 179.042 176.600 -0.050 0.000 0.982 73 E CA 1.495 57.795 56.400 -0.167 0.000 0.800 73 E CB 0.049 29.671 29.700 -0.131 0.000 0.756 73 E HN 0.409 nan 8.360 nan 0.000 0.449 74 S N 0.278 115.961 115.700 -0.028 0.000 2.383 74 S HA -0.067 4.400 4.470 -0.004 0.000 0.227 74 S C 2.210 176.811 174.600 0.002 0.000 1.026 74 S CA 0.900 59.114 58.200 0.024 0.000 0.981 74 S CB -0.617 62.594 63.200 0.019 0.000 0.818 74 S HN 0.305 nan 8.310 nan 0.000 0.472 75 G N 1.558 110.343 108.800 -0.026 0.000 2.418 75 G HA2 0.087 4.044 3.960 -0.004 0.000 0.217 75 G HA3 0.087 4.044 3.960 -0.004 0.000 0.217 75 G C 1.646 176.482 174.900 -0.106 0.000 1.158 75 G CA 0.770 45.844 45.100 -0.044 0.000 0.771 75 G HN 0.755 nan 8.290 nan 0.000 0.545 76 A N 1.146 123.898 122.820 -0.113 0.000 1.898 76 A HA 0.343 4.661 4.320 -0.004 0.000 0.216 76 A C 2.815 180.318 177.584 -0.136 0.000 1.181 76 A CA 2.049 53.949 52.037 -0.229 0.000 0.620 76 A CB -0.766 18.153 19.000 -0.135 0.000 0.819 76 A HN 0.739 nan 8.150 nan 0.000 0.442 77 A N 0.088 122.935 122.820 0.045 0.000 1.883 77 A HA 0.089 4.407 4.320 -0.004 0.000 0.217 77 A C 2.520 180.050 177.584 -0.089 0.000 1.186 77 A CA 2.319 54.445 52.037 0.149 0.000 0.624 77 A CB -1.086 18.051 19.000 0.228 0.000 0.822 77 A HN 1.066 nan 8.150 nan 0.000 0.444 78 A N -0.152 122.483 122.820 -0.308 0.000 1.877 78 A HA -0.095 4.223 4.320 -0.004 0.000 0.216 78 A C 2.140 179.504 177.584 -0.367 0.000 1.186 78 A CA 1.612 53.261 52.037 -0.647 0.000 0.620 78 A CB -0.629 18.091 19.000 -0.467 0.000 0.822 78 A HN 0.508 nan 8.150 nan 0.000 0.443 79 I N -1.819 118.595 120.570 -0.259 0.000 2.252 79 I HA -0.226 3.942 4.170 -0.004 0.000 0.245 79 I C 2.276 178.318 176.117 -0.124 0.000 1.102 79 I CA 1.264 62.431 61.300 -0.220 0.000 1.385 79 I CB -0.391 37.433 38.000 -0.293 0.000 1.064 79 I HN 0.343 nan 8.210 nan 0.000 0.414 80 F N 0.650 120.555 119.950 -0.076 0.000 2.216 80 F HA -0.216 4.309 4.527 -0.003 0.000 0.300 80 F C 2.666 178.403 175.800 -0.105 0.000 1.085 80 F CA 1.157 59.129 58.000 -0.047 0.000 1.326 80 F CB -0.472 38.491 39.000 -0.062 0.000 1.027 80 F HN 0.015 nan 8.300 nan 0.000 0.497 81 T N -0.340 114.243 114.554 0.048 0.000 2.777 81 T HA -0.141 4.207 4.350 -0.004 0.000 0.266 81 T C 2.113 176.791 174.700 -0.037 0.000 1.040 81 T CA 1.213 63.305 62.100 -0.014 0.000 1.141 81 T CB -0.426 68.395 68.868 -0.079 0.000 0.868 81 T HN 0.012 nan 8.240 nan 0.000 0.444 82 V N 1.561 121.442 119.914 -0.055 0.000 2.358 82 V HA -0.201 3.916 4.120 -0.004 0.000 0.246 82 V C 2.597 178.700 176.094 0.015 0.000 1.047 82 V CA 1.612 63.895 62.300 -0.029 0.000 1.035 82 V CB -0.669 31.128 31.823 -0.043 0.000 0.658 82 V HN 0.515 nan 8.190 nan 0.000 0.452 83 Q N -0.847 118.993 119.800 0.066 0.000 2.050 83 Q HA -0.196 4.142 4.340 -0.004 0.000 0.202 83 Q C 2.310 178.355 176.000 0.074 0.000 0.980 83 Q CA 1.338 57.248 55.803 0.178 0.000 0.840 83 Q CB -0.287 28.678 28.738 0.378 0.000 0.898 83 Q HN 0.383 nan 8.270 nan 0.000 0.424 84 L N 1.452 122.535 121.223 -0.234 0.000 2.017 84 L HA -0.202 4.135 4.340 -0.004 0.000 0.208 84 L C 1.994 178.737 176.870 -0.212 0.000 1.073 84 L CA 1.865 56.349 54.840 -0.592 0.000 0.745 84 L CB -0.915 40.770 42.059 -0.623 0.000 0.894 84 L HN 0.227 nan 8.230 nan 0.000 0.432 85 D N -0.572 119.764 120.400 -0.106 0.000 2.104 85 D HA -0.211 4.426 4.640 -0.004 0.000 0.194 85 D C 1.699 177.994 176.300 -0.008 0.000 0.994 85 D CA 1.328 55.299 54.000 -0.048 0.000 0.830 85 D CB 0.055 40.847 40.800 -0.013 0.000 0.959 85 D HN 0.288 nan 8.370 nan 0.000 0.452 86 D N -0.963 119.456 120.400 0.031 0.000 2.123 86 D HA -0.200 4.438 4.640 -0.004 0.000 0.196 86 D C 1.895 178.246 176.300 0.084 0.000 0.992 86 D CA 0.776 54.812 54.000 0.060 0.000 0.833 86 D CB -0.651 40.203 40.800 0.089 0.000 0.954 86 D HN 0.373 nan 8.370 nan 0.000 0.455 87 Y N 1.016 121.313 120.300 -0.005 0.000 2.224 87 Y HA -0.088 4.460 4.550 -0.004 0.000 0.289 87 Y C 1.595 177.471 175.900 -0.040 0.000 1.146 87 Y CA 1.173 59.284 58.100 0.020 0.000 1.182 87 Y CB -0.164 38.323 38.460 0.044 0.000 0.983 87 Y HN -0.086 nan 8.280 nan 0.000 0.524 88 L N 1.659 122.852 121.223 -0.050 0.000 2.779 88 L HA 0.035 4.372 4.340 -0.004 0.000 0.239 88 L C 0.170 177.001 176.870 -0.065 0.000 1.245 88 L CA 0.226 54.978 54.840 -0.148 0.000 1.064 88 L CB -0.799 41.072 42.059 -0.313 0.000 1.350 88 L HN 0.333 nan 8.230 nan 0.000 0.455 89 N N 0.581 119.243 118.700 -0.063 0.000 2.714 89 N HA -0.219 4.518 4.740 -0.004 0.000 0.250 89 N C 1.089 176.607 175.510 0.014 0.000 1.117 89 N CA 0.920 53.959 53.050 -0.020 0.000 0.719 89 N CB -1.248 37.231 38.487 -0.012 0.000 1.081 89 N HN 0.690 nan 8.380 nan 0.000 0.557 90 G N -0.176 108.634 108.800 0.016 0.000 2.160 90 G HA2 -0.379 3.578 3.960 -0.004 0.000 0.251 90 G HA3 -0.379 3.578 3.960 -0.004 0.000 0.251 90 G C 0.851 175.784 174.900 0.055 0.000 1.008 90 G CA 0.709 45.826 45.100 0.029 0.000 0.724 90 G HN 0.620 nan 8.290 nan 0.000 0.514 91 R N -0.205 120.351 120.500 0.093 0.000 2.300 91 R HA 0.473 4.810 4.340 -0.004 0.000 0.199 91 R C 1.395 177.821 176.300 0.210 0.000 0.920 91 R CA 0.644 56.841 56.100 0.162 0.000 1.046 91 R CB 0.425 30.876 30.300 0.252 0.000 0.984 91 R HN 0.579 nan 8.270 nan 0.000 0.493 92 A N 1.313 124.230 122.820 0.162 0.000 2.327 92 A HA 0.440 4.758 4.320 -0.004 0.000 0.283 92 A C -0.027 177.612 177.584 0.093 0.000 1.127 92 A CA -0.431 51.710 52.037 0.173 0.000 0.810 92 A CB 1.004 20.069 19.000 0.109 0.000 1.066 92 A HN -0.013 nan 8.150 nan 0.000 0.492 93 V N 3.316 123.285 119.914 0.091 0.000 2.407 93 V HA 0.215 4.333 4.120 -0.004 0.000 0.278 93 V C 0.156 176.132 176.094 -0.197 0.000 1.037 93 V CA -0.259 62.007 62.300 -0.057 0.000 0.900 93 V CB 1.141 32.950 31.823 -0.024 0.000 0.983 93 V HN 0.989 nan 8.190 nan 0.000 0.459 94 Q N 4.435 124.081 119.800 -0.256 0.000 2.241 94 Q HA 0.511 4.849 4.340 -0.004 0.000 0.254 94 Q C -0.979 174.766 176.000 -0.424 0.000 0.917 94 Q CA -0.468 55.236 55.803 -0.165 0.000 0.919 94 Q CB 1.486 30.245 28.738 0.034 0.000 1.237 94 Q HN 0.721 nan 8.270 nan 0.000 0.434 95 H N 1.458 120.480 119.070 -0.079 0.000 2.689 95 H HA 0.301 4.855 4.556 -0.004 0.000 0.346 95 H C -0.929 174.143 175.328 -0.427 0.000 1.037 95 H CA -0.695 55.236 56.048 -0.197 0.000 1.234 95 H CB 1.824 31.409 29.762 -0.295 0.000 1.572 95 H HN 0.450 nan 8.280 nan 0.000 0.524 96 R N 2.433 122.659 120.500 -0.456 0.000 2.234 96 R HA 0.109 4.446 4.340 -0.004 0.000 0.324 96 R C -0.699 175.317 176.300 -0.473 0.000 1.054 96 R CA -0.352 55.188 56.100 -0.934 0.000 0.912 96 R CB 0.562 30.522 30.300 -0.567 0.000 1.030 96 R HN 0.559 nan 8.270 nan 0.000 0.455 97 E N 4.494 124.391 120.200 -0.505 0.000 2.145 97 E HA 0.189 4.536 4.350 -0.004 0.000 0.262 97 E C -0.888 175.433 176.600 -0.464 0.000 0.883 97 E CA -0.623 55.542 56.400 -0.392 0.000 0.748 97 E CB 2.032 31.386 29.700 -0.576 0.000 1.140 97 E HN 0.295 nan 8.360 nan 0.000 0.417 98 V N 2.850 122.575 119.914 -0.314 0.000 2.481 98 V HA 0.115 4.232 4.120 -0.004 0.000 0.286 98 V C 0.656 176.582 176.094 -0.281 0.000 1.042 98 V CA -0.732 61.354 62.300 -0.357 0.000 0.928 98 V CB 1.617 33.329 31.823 -0.185 0.000 0.986 98 V HN 0.627 nan 8.190 nan 0.000 0.462 99 Q N 2.884 122.346 119.800 -0.562 0.000 2.304 99 Q HA 0.185 4.523 4.340 -0.004 0.000 0.315 99 Q C 1.175 177.160 176.000 -0.025 0.000 1.075 99 Q CA 1.220 56.814 55.803 -0.348 0.000 0.988 99 Q CB 0.151 28.546 28.738 -0.572 0.000 1.146 99 Q HN 1.238 nan 8.270 nan 0.000 0.383 100 G N 3.473 112.318 108.800 0.073 0.000 2.179 100 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.260 100 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.260 100 G C 0.054 174.550 174.900 -0.673 0.000 0.977 100 G CA 0.282 45.273 45.100 -0.182 0.000 0.641 100 G HN 0.655 nan 8.290 nan 0.000 0.533 101 F N 1.052 121.020 119.950 0.030 0.000 2.802 101 F HA 0.386 4.911 4.527 -0.003 0.000 0.346 101 F C 0.584 176.386 175.800 0.003 0.000 1.229 101 F CA -0.750 57.252 58.000 0.003 0.000 1.142 101 F CB 0.537 39.511 39.000 -0.043 0.000 1.146 101 F HN 0.041 nan 8.300 nan 0.000 0.510 102 E N 0.870 121.161 120.200 0.150 0.000 2.418 102 E HA 0.223 4.571 4.350 -0.004 0.000 0.261 102 E C 0.607 177.287 176.600 0.134 0.000 1.070 102 E CA -0.076 56.410 56.400 0.143 0.000 0.931 102 E CB 0.413 30.292 29.700 0.299 0.000 0.954 102 E HN 0.228 nan 8.360 nan 0.000 0.439 103 S N 0.909 116.683 115.700 0.124 0.000 2.593 103 S HA 0.328 4.795 4.470 -0.004 0.000 0.269 103 S C 1.123 175.763 174.600 0.066 0.000 1.334 103 S CA -0.320 57.936 58.200 0.094 0.000 1.015 103 S CB 1.441 64.695 63.200 0.090 0.000 0.912 103 S HN 0.607 nan 8.310 nan 0.000 0.541 104 A N 2.452 125.289 122.820 0.028 0.000 1.883 104 A HA -0.058 4.260 4.320 -0.004 0.000 0.217 104 A C 2.300 179.836 177.584 -0.080 0.000 1.186 104 A CA 2.245 54.276 52.037 -0.010 0.000 0.624 104 A CB -2.061 16.937 19.000 -0.004 0.000 0.822 104 A HN 0.926 nan 8.150 nan 0.000 0.444 105 T N -0.666 113.829 114.554 -0.099 0.000 2.597 105 T HA -0.225 4.123 4.350 -0.004 0.000 0.267 105 T C 1.628 175.925 174.700 -0.672 0.000 1.053 105 T CA 1.852 63.806 62.100 -0.243 0.000 1.165 105 T CB -0.500 68.288 68.868 -0.134 0.000 0.863 105 T HN 0.474 nan 8.240 nan 0.000 0.427 106 F N 1.579 121.103 119.950 -0.711 0.000 2.069 106 F HA -0.035 4.490 4.527 -0.003 0.000 0.298 106 F C 2.051 177.597 175.800 -0.422 0.000 1.113 106 F CA 1.124 58.594 58.000 -0.884 0.000 1.214 106 F CB -0.578 38.208 39.000 -0.356 0.000 0.978 106 F HN 0.048 nan 8.300 nan 0.000 0.474 107 L N -0.132 121.010 121.223 -0.134 0.000 2.079 107 L HA -0.180 4.157 4.340 -0.004 0.000 0.210 107 L C 2.672 179.491 176.870 -0.085 0.000 1.081 107 L CA 1.309 56.127 54.840 -0.036 0.000 0.752 107 L CB -1.485 40.586 42.059 0.020 0.000 0.896 107 L HN 0.349 nan 8.230 nan 0.000 0.433 108 G N -1.429 107.239 108.800 -0.221 0.000 2.559 108 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.216 108 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.216 108 G C 1.092 175.895 174.900 -0.162 0.000 1.126 108 G CA 0.145 45.145 45.100 -0.167 0.000 0.778 108 G HN 0.301 nan 8.290 nan 0.000 0.543 109 Y N -0.281 119.755 120.300 -0.440 0.000 2.561 109 Y HA 0.271 4.818 4.550 -0.004 0.000 0.291 109 Y C 0.345 175.668 175.900 -0.962 0.000 1.141 109 Y CA -1.217 56.426 58.100 -0.762 0.000 1.303 109 Y CB -0.389 37.377 38.460 -1.156 0.000 1.015 109 Y HN 0.113 nan 8.280 nan 0.000 0.547 110 F N -0.226 119.670 119.950 -0.089 0.000 2.308 110 F HA 0.450 4.975 4.527 -0.004 0.000 0.370 110 F C 1.235 176.987 175.800 -0.080 0.000 1.100 110 F CA -0.795 57.148 58.000 -0.096 0.000 1.108 110 F CB 0.470 39.384 39.000 -0.142 0.000 1.293 110 F HN -0.151 nan 8.300 nan 0.000 0.478 111 K N 0.859 121.264 120.400 0.009 0.000 2.034 111 K HA -0.226 4.092 4.320 -0.004 0.000 0.214 111 K C 1.723 178.327 176.600 0.006 0.000 1.051 111 K CA 2.311 58.594 56.287 -0.007 0.000 0.931 111 K CB -1.223 31.263 32.500 -0.024 0.000 0.715 111 K HN 0.653 nan 8.250 nan 0.000 0.446 112 S N -0.824 114.886 115.700 0.018 0.000 2.660 112 S HA 0.453 4.921 4.470 -0.004 0.000 0.227 112 S C 0.977 175.572 174.600 -0.008 0.000 0.948 112 S CA 0.254 58.452 58.200 -0.003 0.000 0.948 112 S CB -0.888 62.303 63.200 -0.015 0.000 0.779 112 S HN 1.822 nan 8.310 nan 0.000 0.487 113 G N 2.110 110.925 108.800 0.024 0.000 2.850 113 G HA2 -0.124 3.834 3.960 -0.004 0.000 0.686 113 G HA3 -0.124 3.834 3.960 -0.004 0.000 0.686 113 G C -0.402 174.457 174.900 -0.068 0.000 1.164 113 G CA -0.415 44.678 45.100 -0.012 0.000 0.826 113 G HN 0.974 nan 8.290 nan 0.000 0.586 114 L N 0.327 121.447 121.223 -0.172 0.000 2.453 114 L HA 0.851 5.189 4.340 -0.004 0.000 0.261 114 L C -0.127 176.557 176.870 -0.311 0.000 1.179 114 L CA -0.509 54.119 54.840 -0.354 0.000 0.813 114 L CB 1.043 42.702 42.059 -0.667 0.000 1.110 114 L HN 0.619 nan 8.230 nan 0.000 0.466 115 K N 2.912 123.154 120.400 -0.264 0.000 2.385 115 K HA 0.452 4.769 4.320 -0.004 0.000 0.248 115 K C -1.382 175.180 176.600 -0.065 0.000 0.955 115 K CA -0.479 55.664 56.287 -0.240 0.000 0.816 115 K CB 1.711 34.112 32.500 -0.166 0.000 1.250 115 K HN 0.685 nan 8.250 nan 0.000 0.434 116 Y N 1.260 121.541 120.300 -0.031 0.000 2.342 116 Y HA 0.341 4.889 4.550 -0.004 0.000 0.334 116 Y C 0.396 176.312 175.900 0.026 0.000 1.067 116 Y CA -1.054 57.069 58.100 0.037 0.000 1.128 116 Y CB 2.069 40.597 38.460 0.114 0.000 1.200 116 Y HN 0.433 nan 8.280 nan 0.000 0.464 117 K N 2.370 122.898 120.400 0.213 0.000 2.482 117 K HA 0.428 4.745 4.320 -0.004 0.000 0.251 117 K C -1.269 175.511 176.600 0.299 0.000 0.936 117 K CA -1.277 55.102 56.287 0.154 0.000 0.791 117 K CB 1.956 34.437 32.500 -0.031 0.000 1.213 117 K HN 0.301 nan 8.250 nan 0.000 0.428 118 K N 1.577 122.134 120.400 0.263 0.000 2.485 118 K HA 0.284 4.602 4.320 -0.004 0.000 0.277 118 K C 0.631 177.444 176.600 0.355 0.000 0.990 118 K CA 1.471 57.915 56.287 0.262 0.000 0.994 118 K CB 0.725 33.326 32.500 0.168 0.000 0.906 118 K HN 1.006 nan 8.250 nan 0.000 0.488 119 G N -0.168 108.783 108.800 0.252 0.000 2.422 119 G HA2 0.300 4.258 3.960 -0.004 0.000 0.607 119 G HA3 0.300 4.258 3.960 -0.004 0.000 0.607 119 G C -0.286 174.496 174.900 -0.196 0.000 1.270 119 G CA -0.105 45.028 45.100 0.055 0.000 0.992 119 G HN 0.993 nan 8.290 nan 0.000 0.499 120 G N -2.632 105.749 108.800 -0.698 0.000 2.369 120 G HA2 0.582 4.539 3.960 -0.004 0.000 0.293 120 G HA3 0.582 4.539 3.960 -0.004 0.000 0.293 120 G C -0.443 174.188 174.900 -0.448 0.000 1.301 120 G CA 0.607 45.248 45.100 -0.765 0.000 0.913 120 G HN 2.179 nan 8.290 nan 0.000 0.540 121 V N 0.566 120.301 119.914 -0.298 0.000 2.881 121 V HA 0.677 4.795 4.120 -0.004 0.000 0.303 121 V C 1.210 177.219 176.094 -0.142 0.000 1.070 121 V CA 0.637 62.826 62.300 -0.186 0.000 1.074 121 V CB 0.940 32.684 31.823 -0.133 0.000 1.012 121 V HN 2.333 nan 8.190 nan 0.000 0.482 122 A N 4.627 127.381 122.820 -0.111 0.000 2.425 122 A HA 0.433 4.750 4.320 -0.004 0.000 0.242 122 A C 0.704 178.219 177.584 -0.116 0.000 1.077 122 A CA 0.684 52.667 52.037 -0.089 0.000 0.781 122 A CB 0.138 19.103 19.000 -0.057 0.000 1.020 122 A HN 1.401 nan 8.150 nan 0.000 0.494 123 S N 0.167 115.805 115.700 -0.105 0.000 2.566 123 S HA 0.284 4.752 4.470 -0.004 0.000 0.280 123 S C 1.425 175.899 174.600 -0.210 0.000 1.343 123 S CA 0.189 58.285 58.200 -0.174 0.000 1.036 123 S CB 0.499 63.655 63.200 -0.074 0.000 0.866 123 S HN 1.227 nan 8.310 nan 0.000 0.526 124 G N 3.001 111.525 108.800 -0.460 0.000 2.777 124 G HA2 0.150 4.108 3.960 -0.004 0.000 0.211 124 G HA3 0.150 4.108 3.960 -0.004 0.000 0.211 124 G C 0.424 175.336 174.900 0.021 0.000 1.149 124 G CA -0.349 44.498 45.100 -0.422 0.000 0.785 124 G HN 0.626 nan 8.290 nan 0.000 0.536 125 F N 0.000 119.985 119.950 0.058 0.000 2.286 125 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 125 F CA 0.000 58.097 58.000 0.162 0.000 1.383 125 F CB 0.000 39.055 39.000 0.091 0.000 1.145 125 F HN 0.000 nan 8.300 nan 0.000 0.574