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 1nlv_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 0.000 176.117 176.094 0.038 0.000 1.182 3 V CA 0.000 62.337 62.300 0.062 0.000 1.235 3 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 4 E N 3.884 124.116 120.200 0.053 0.000 1.964 4 E HA 0.458 4.805 4.350 -0.004 0.000 0.264 4 E C 0.081 176.617 176.600 -0.106 0.000 1.120 4 E CA -0.352 56.098 56.400 0.084 0.000 1.061 4 E CB 0.202 30.017 29.700 0.193 0.000 1.190 4 E HN 1.228 nan 8.360 nan 0.000 0.459 5 H N 2.337 121.090 119.070 -0.530 0.000 2.707 5 H HA 0.135 4.689 4.556 -0.004 0.000 0.359 5 H C -1.768 173.425 175.328 -0.225 0.000 1.113 5 H CA -1.813 53.941 56.048 -0.490 0.000 1.422 5 H CB 1.810 31.004 29.762 -0.948 0.000 1.443 5 H HN 0.095 nan 8.280 nan 0.000 0.591 6 P HA -0.197 nan 4.420 nan 0.000 0.216 6 P C 1.184 178.588 177.300 0.173 0.000 1.157 6 P CA 1.363 64.443 63.100 -0.033 0.000 0.880 6 P CB 0.358 31.983 31.700 -0.125 0.000 0.791 7 E N -1.850 118.592 120.200 0.404 0.000 2.265 7 E HA -0.118 4.230 4.350 -0.004 0.000 0.196 7 E C 1.828 178.546 176.600 0.196 0.000 0.996 7 E CA 0.811 57.397 56.400 0.311 0.000 0.832 7 E CB -0.706 29.076 29.700 0.136 0.000 0.756 7 E HN 0.301 nan 8.360 nan 0.000 0.491 8 F N 0.471 120.284 119.950 -0.229 0.000 2.259 8 F HA -0.014 4.511 4.527 -0.004 0.000 0.298 8 F C 2.229 177.756 175.800 -0.456 0.000 1.088 8 F CA 0.365 58.008 58.000 -0.594 0.000 1.358 8 F CB -0.683 37.767 39.000 -0.917 0.000 1.040 8 F HN -0.023 nan 8.300 nan 0.000 0.505 9 L N -0.212 121.047 121.223 0.060 0.000 2.079 9 L HA -0.240 4.098 4.340 -0.004 0.000 0.210 9 L C 2.187 179.160 176.870 0.170 0.000 1.081 9 L CA 1.448 56.389 54.840 0.168 0.000 0.752 9 L CB -0.545 41.604 42.059 0.149 0.000 0.896 9 L HN 0.074 nan 8.230 nan 0.000 0.433 10 K N 0.132 120.632 120.400 0.167 0.000 2.305 10 K HA 0.155 4.473 4.320 -0.004 0.000 0.199 10 K C 0.929 177.661 176.600 0.221 0.000 1.047 10 K CA 0.302 56.704 56.287 0.193 0.000 0.976 10 K CB -0.002 32.633 32.500 0.224 0.000 0.765 10 K HN 0.187 nan 8.250 nan 0.000 0.474 11 A N 1.397 124.334 122.820 0.195 0.000 2.540 11 A HA 0.325 4.643 4.320 -0.004 0.000 0.239 11 A C 1.087 178.770 177.584 0.165 0.000 1.061 11 A CA 0.653 52.807 52.037 0.195 0.000 0.758 11 A CB -0.512 18.419 19.000 -0.115 0.000 0.991 11 A HN 0.497 nan 8.150 nan 0.000 0.502 12 G N 2.026 110.952 108.800 0.211 0.000 2.390 12 G HA2 -0.318 3.640 3.960 -0.004 0.000 0.299 12 G HA3 -0.318 3.640 3.960 -0.004 0.000 0.299 12 G C 0.747 175.846 174.900 0.332 0.000 1.002 12 G CA 1.130 46.420 45.100 0.317 0.000 0.979 12 G HN 0.962 nan 8.290 nan 0.000 0.513 13 K N -0.158 120.377 120.400 0.225 0.000 2.116 13 K HA 0.109 4.427 4.320 -0.004 0.000 0.203 13 K C 1.445 178.130 176.600 0.141 0.000 1.052 13 K CA 1.591 57.985 56.287 0.178 0.000 0.952 13 K CB 0.077 32.661 32.500 0.140 0.000 0.729 13 K HN 0.832 nan 8.250 nan 0.000 0.446 14 E N -0.550 119.722 120.200 0.120 0.000 2.446 14 E HA 0.341 4.689 4.350 -0.004 0.000 0.276 14 E C -2.831 173.799 176.600 0.050 0.000 0.969 14 E CA -2.512 53.929 56.400 0.069 0.000 0.800 14 E CB 1.369 31.094 29.700 0.042 0.000 1.341 14 E HN -0.223 nan 8.360 nan 0.000 0.460 15 P HA 0.260 nan 4.420 nan 0.000 0.267 15 P C 0.137 177.423 177.300 -0.023 0.000 1.200 15 P CA 0.754 63.845 63.100 -0.015 0.000 0.772 15 P CB 0.765 32.447 31.700 -0.031 0.000 0.855 16 G N 0.738 109.511 108.800 -0.046 0.000 2.340 16 G HA2 0.249 4.207 3.960 -0.004 0.000 0.282 16 G HA3 0.249 4.207 3.960 -0.004 0.000 0.282 16 G C -2.415 172.418 174.900 -0.111 0.000 1.312 16 G CA -0.712 44.343 45.100 -0.076 0.000 0.942 16 G HN 0.665 nan 8.290 nan 0.000 0.495 17 L N -0.008 121.145 121.223 -0.117 0.000 2.365 17 L HA 0.846 5.184 4.340 -0.004 0.000 0.273 17 L C -0.224 176.617 176.870 -0.049 0.000 1.000 17 L CA -0.381 54.363 54.840 -0.160 0.000 0.819 17 L CB 2.018 43.913 42.059 -0.274 0.000 1.284 17 L HN 0.720 nan 8.230 nan 0.000 0.418 18 Q N 4.565 124.257 119.800 -0.181 0.000 2.347 18 Q HA 0.699 5.037 4.340 -0.004 0.000 0.271 18 Q C -1.547 174.049 176.000 -0.674 0.000 1.064 18 Q CA -0.472 55.078 55.803 -0.421 0.000 0.800 18 Q CB 2.927 31.322 28.738 -0.571 0.000 1.304 18 Q HN 0.561 nan 8.270 nan 0.000 0.438 19 I N 1.352 121.394 120.570 -0.880 0.000 2.582 19 I HA 0.517 4.684 4.170 -0.004 0.000 0.292 19 I C -1.062 174.771 176.117 -0.474 0.000 1.066 19 I CA -0.702 60.258 61.300 -0.567 0.000 1.053 19 I CB 1.713 39.278 38.000 -0.726 0.000 1.241 19 I HN 0.403 nan 8.210 nan 0.000 0.421 20 W N 4.185 125.568 121.300 0.138 0.000 2.950 20 W HA 0.568 5.226 4.660 -0.003 0.000 0.340 20 W C -0.431 176.211 176.519 0.205 0.000 1.139 20 W CA -0.768 56.652 57.345 0.125 0.000 1.188 20 W CB 2.353 31.827 29.460 0.023 0.000 1.426 20 W HN 0.345 nan 8.180 nan 0.000 0.531 21 R N 0.963 121.653 120.500 0.316 0.000 2.589 21 R HA 0.578 4.916 4.340 -0.004 0.000 0.293 21 R C -1.140 175.164 176.300 0.006 0.000 0.963 21 R CA -0.511 55.581 56.100 -0.014 0.000 0.905 21 R CB 1.945 32.141 30.300 -0.172 0.000 1.144 21 R HN 0.278 nan 8.270 nan 0.000 0.459 22 V N 3.892 123.780 119.914 -0.043 0.000 2.488 22 V HA 0.163 4.280 4.120 -0.004 0.000 0.277 22 V C -0.319 175.750 176.094 -0.043 0.000 1.046 22 V CA 0.317 62.634 62.300 0.029 0.000 0.986 22 V CB 1.175 33.048 31.823 0.084 0.000 0.989 22 V HN 0.815 nan 8.190 nan 0.000 0.475 23 E N 4.693 124.884 120.200 -0.016 0.000 2.316 23 E HA 0.348 4.696 4.350 -0.004 0.000 0.254 23 E C -0.827 175.737 176.600 -0.059 0.000 0.902 23 E CA -0.807 55.561 56.400 -0.052 0.000 0.801 23 E CB 1.269 30.961 29.700 -0.013 0.000 1.270 23 E HN 0.592 nan 8.360 nan 0.000 0.414 24 K N 2.377 122.661 120.400 -0.193 0.000 4.007 24 K HA -0.238 4.079 4.320 -0.004 0.000 0.279 24 K C -0.623 175.931 176.600 -0.078 0.000 0.919 24 K CA 0.634 56.756 56.287 -0.275 0.000 0.800 24 K CB -1.570 30.872 32.500 -0.097 0.000 1.572 24 K HN 0.784 nan 8.250 nan 0.000 0.443 25 F N -2.938 117.020 119.950 0.013 0.000 3.006 25 F HA -0.322 4.203 4.527 -0.003 0.000 0.289 25 F C 0.638 176.584 175.800 0.244 0.000 0.772 25 F CA 1.163 59.199 58.000 0.060 0.000 1.162 25 F CB -0.858 38.131 39.000 -0.018 0.000 1.382 25 F HN 0.528 nan 8.300 nan 0.000 0.406 26 D N -0.002 120.604 120.400 0.343 0.000 2.523 26 D HA 0.587 5.225 4.640 -0.004 0.000 0.236 26 D C -1.232 175.066 176.300 -0.004 0.000 1.094 26 D CA -0.617 53.541 54.000 0.263 0.000 0.942 26 D CB 1.517 42.426 40.800 0.182 0.000 1.447 26 D HN -0.070 nan 8.370 nan 0.000 0.479 27 L N 2.472 123.447 121.223 -0.414 0.000 2.259 27 L HA 0.453 4.791 4.340 -0.004 0.000 0.288 27 L C -1.163 175.634 176.870 -0.121 0.000 1.051 27 L CA -0.458 54.050 54.840 -0.553 0.000 0.824 27 L CB 0.863 42.195 42.059 -1.211 0.000 1.206 27 L HN 0.214 nan 8.230 nan 0.000 0.429 28 V N 7.405 127.371 119.914 0.086 0.000 2.417 28 V HA 0.507 4.625 4.120 -0.004 0.000 0.291 28 V C -2.063 174.236 176.094 0.340 0.000 1.024 28 V CA -1.708 60.712 62.300 0.201 0.000 0.861 28 V CB 1.571 33.471 31.823 0.127 0.000 0.985 28 V HN 0.634 nan 8.190 nan 0.000 0.436 29 P HA 0.129 nan 4.420 nan 0.000 0.268 29 P C -0.529 176.849 177.300 0.129 0.000 1.205 29 P CA 0.075 63.296 63.100 0.202 0.000 0.771 29 P CB 0.863 32.654 31.700 0.152 0.000 0.858 30 V N 5.608 125.572 119.914 0.083 0.000 2.465 30 V HA 0.230 4.348 4.120 -0.004 0.000 0.279 30 V C -1.908 174.290 176.094 0.173 0.000 1.045 30 V CA -1.870 60.516 62.300 0.144 0.000 0.938 30 V CB 0.698 32.594 31.823 0.121 0.000 0.986 30 V HN 0.530 nan 8.190 nan 0.000 0.467 31 P HA 0.067 nan 4.420 nan 0.000 0.264 31 P C 1.162 178.454 177.300 -0.015 0.000 1.193 31 P CA 0.134 63.254 63.100 0.032 0.000 0.763 31 P CB 0.356 32.066 31.700 0.016 0.000 0.810 32 T N 0.987 115.397 114.554 -0.239 0.000 2.685 32 T HA -0.293 4.054 4.350 -0.004 0.000 0.268 32 T C 1.286 175.727 174.700 -0.431 0.000 1.034 32 T CA 2.007 63.687 62.100 -0.701 0.000 1.149 32 T CB -1.347 67.170 68.868 -0.586 0.000 0.860 32 T HN 0.520 nan 8.240 nan 0.000 0.449 33 N N 2.000 120.573 118.700 -0.213 0.000 2.364 33 N HA -0.036 4.702 4.740 -0.004 0.000 0.183 33 N C 1.464 176.920 175.510 -0.090 0.000 1.022 33 N CA 0.876 53.844 53.050 -0.136 0.000 0.883 33 N CB -0.776 37.655 38.487 -0.094 0.000 0.965 33 N HN 0.436 nan 8.380 nan 0.000 0.438 34 L N -1.213 119.983 121.223 -0.046 0.000 2.640 34 L HA 0.244 4.582 4.340 -0.004 0.000 0.230 34 L C -0.230 176.611 176.870 -0.048 0.000 1.123 34 L CA -0.528 54.278 54.840 -0.057 0.000 0.900 34 L CB -0.366 41.661 42.059 -0.054 0.000 1.146 34 L HN 0.067 nan 8.230 nan 0.000 0.484 35 Y N 1.569 121.738 120.300 -0.219 0.000 2.721 35 Y HA 0.219 4.766 4.550 -0.003 0.000 0.329 35 Y C 1.503 177.251 175.900 -0.253 0.000 1.211 35 Y CA 0.786 58.748 58.100 -0.229 0.000 1.512 35 Y CB 0.140 38.528 38.460 -0.119 0.000 1.249 35 Y HN 0.265 nan 8.280 nan 0.000 0.549 36 G N 2.557 111.067 108.800 -0.484 0.000 2.259 36 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.217 36 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.217 36 G C -0.247 174.197 174.900 -0.761 0.000 1.001 36 G CA -0.145 44.562 45.100 -0.654 0.000 0.627 36 G HN 0.521 nan 8.290 nan 0.000 0.501 37 D N 1.089 121.054 120.400 -0.726 0.000 2.456 37 D HA 0.557 5.195 4.640 -0.004 0.000 0.219 37 D C -0.361 175.479 176.300 -0.767 0.000 1.126 37 D CA -0.016 53.641 54.000 -0.571 0.000 0.890 37 D CB 0.036 40.586 40.800 -0.416 0.000 1.025 37 D HN 0.198 nan 8.370 nan 0.000 0.511 38 F N 1.528 121.154 119.950 -0.540 0.000 2.415 38 F HA 0.349 4.874 4.527 -0.004 0.000 0.348 38 F C 0.670 176.369 175.800 -0.167 0.000 1.119 38 F CA -0.971 56.642 58.000 -0.646 0.000 1.069 38 F CB 0.847 39.103 39.000 -1.240 0.000 1.124 38 F HN 0.154 nan 8.300 nan 0.000 0.472 39 F N 1.988 122.174 119.950 0.393 0.000 2.472 39 F HA 0.059 4.584 4.527 -0.004 0.000 0.364 39 F C 1.818 177.922 175.800 0.507 0.000 1.090 39 F CA -0.302 57.935 58.000 0.395 0.000 1.188 39 F CB 1.100 40.315 39.000 0.359 0.000 1.105 39 F HN 0.610 nan 8.300 nan 0.000 0.536 40 T N -0.742 114.154 114.554 0.570 0.000 3.051 40 T HA -0.069 4.279 4.350 -0.004 0.000 0.269 40 T C 1.711 176.582 174.700 0.284 0.000 1.127 40 T CA 0.856 63.202 62.100 0.410 0.000 1.107 40 T CB -0.236 68.754 68.868 0.203 0.000 0.898 40 T HN 0.704 nan 8.240 nan 0.000 0.517 41 G N 0.141 109.118 108.800 0.296 0.000 3.284 41 G HA2 0.328 4.285 3.960 -0.004 0.000 0.236 41 G HA3 0.328 4.285 3.960 -0.004 0.000 0.236 41 G C -0.394 174.599 174.900 0.154 0.000 1.158 41 G CA -0.378 44.816 45.100 0.156 0.000 0.774 41 G HN 0.390 nan 8.290 nan 0.000 0.545 42 D N -0.629 119.957 120.400 0.310 0.000 2.585 42 D HA 0.737 5.375 4.640 -0.004 0.000 0.254 42 D C -0.407 176.094 176.300 0.335 0.000 1.067 42 D CA -0.283 53.858 54.000 0.235 0.000 1.090 42 D CB 1.976 42.883 40.800 0.178 0.000 1.408 42 D HN 0.095 nan 8.370 nan 0.000 0.554 43 A N 0.205 123.119 122.820 0.155 0.000 2.414 43 A HA 0.726 5.044 4.320 -0.004 0.000 0.306 43 A C -1.710 176.007 177.584 0.221 0.000 1.054 43 A CA -0.485 51.734 52.037 0.303 0.000 0.724 43 A CB 0.916 20.019 19.000 0.172 0.000 1.267 43 A HN 0.450 nan 8.150 nan 0.000 0.418 44 Y N -0.279 120.319 120.300 0.496 0.000 2.605 44 Y HA 0.634 5.181 4.550 -0.003 0.000 0.343 44 Y C -0.214 175.977 175.900 0.485 0.000 1.036 44 Y CA -0.975 57.418 58.100 0.488 0.000 1.065 44 Y CB 2.359 41.173 38.460 0.591 0.000 1.288 44 Y HN 0.436 nan 8.280 nan 0.000 0.481 45 V N 3.230 123.537 119.914 0.655 0.000 2.531 45 V HA 0.486 4.604 4.120 -0.004 0.000 0.301 45 V C -1.035 175.463 176.094 0.673 0.000 1.034 45 V CA -0.648 62.008 62.300 0.594 0.000 0.865 45 V CB 1.563 33.640 31.823 0.424 0.000 0.995 45 V HN 0.467 nan 8.190 nan 0.000 0.424 46 I N 5.808 126.759 120.570 0.635 0.000 2.436 46 I HA 0.508 4.676 4.170 -0.004 0.000 0.289 46 I C -0.715 175.709 176.117 0.513 0.000 1.010 46 I CA -0.404 61.218 61.300 0.538 0.000 1.098 46 I CB 1.783 40.176 38.000 0.655 0.000 1.266 46 I HN 0.445 nan 8.210 nan 0.000 0.434 47 L N 7.024 128.473 121.223 0.376 0.000 2.319 47 L HA 0.607 4.945 4.340 -0.004 0.000 0.281 47 L C -0.556 176.396 176.870 0.136 0.000 1.005 47 L CA -0.605 54.437 54.840 0.336 0.000 0.828 47 L CB 0.943 43.245 42.059 0.405 0.000 1.227 47 L HN 0.473 nan 8.230 nan 0.000 0.415 48 K N 3.169 123.637 120.400 0.114 0.000 2.281 48 K HA 0.521 4.839 4.320 -0.004 0.000 0.272 48 K C -1.011 175.631 176.600 0.069 0.000 1.048 48 K CA -0.093 56.114 56.287 -0.135 0.000 0.898 48 K CB 0.891 33.106 32.500 -0.475 0.000 1.128 48 K HN 0.662 nan 8.250 nan 0.000 0.460 49 T N 3.934 118.519 114.554 0.053 0.000 2.749 49 T HA 0.379 4.727 4.350 -0.004 0.000 0.287 49 T C -0.753 173.922 174.700 -0.042 0.000 0.970 49 T CA -0.621 61.522 62.100 0.072 0.000 0.980 49 T CB 0.935 69.896 68.868 0.154 0.000 0.924 49 T HN 0.284 nan 8.240 nan 0.000 0.456 50 V N 3.772 123.635 119.914 -0.085 0.000 2.513 50 V HA 0.388 4.505 4.120 -0.004 0.000 0.299 50 V C 0.150 176.187 176.094 -0.095 0.000 1.035 50 V CA -1.006 61.253 62.300 -0.069 0.000 0.889 50 V CB 1.865 33.671 31.823 -0.029 0.000 0.988 50 V HN 0.803 nan 8.190 nan 0.000 0.440 51 Q N 3.633 123.394 119.800 -0.065 0.000 2.297 51 Q HA 0.455 4.793 4.340 -0.004 0.000 0.267 51 Q C -1.132 174.837 176.000 -0.050 0.000 1.006 51 Q CA 0.341 56.108 55.803 -0.059 0.000 0.896 51 Q CB 0.721 29.436 28.738 -0.039 0.000 1.186 51 Q HN 0.648 nan 8.270 nan 0.000 0.392 52 L N 4.072 125.261 121.223 -0.056 0.000 2.358 52 L HA 0.485 4.823 4.340 -0.004 0.000 0.268 52 L C 1.558 178.413 176.870 -0.025 0.000 1.032 52 L CA -1.025 53.791 54.840 -0.040 0.000 0.805 52 L CB 1.186 43.216 42.059 -0.049 0.000 1.253 52 L HN 0.823 nan 8.230 nan 0.000 0.452 53 R N 0.577 121.068 120.500 -0.016 0.000 2.143 53 R HA -0.267 4.070 4.340 -0.004 0.000 0.239 53 R C 1.526 177.820 176.300 -0.009 0.000 1.126 53 R CA 2.043 58.136 56.100 -0.010 0.000 0.927 53 R CB -1.466 28.830 30.300 -0.006 0.000 0.860 53 R HN 0.788 nan 8.270 nan 0.000 0.433 54 N N 0.710 119.404 118.700 -0.009 0.000 2.635 54 N HA 0.063 4.801 4.740 -0.004 0.000 0.191 54 N C 1.674 177.179 175.510 -0.007 0.000 1.155 54 N CA 1.406 54.452 53.050 -0.006 0.000 0.927 54 N CB -0.426 38.059 38.487 -0.004 0.000 0.976 54 N HN 0.708 nan 8.380 nan 0.000 0.448 55 G N -1.064 107.728 108.800 -0.013 0.000 2.241 55 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.244 55 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.244 55 G C 0.178 175.067 174.900 -0.018 0.000 0.998 55 G CA 0.333 45.426 45.100 -0.012 0.000 0.621 55 G HN 0.848 nan 8.290 nan 0.000 0.519 56 N N -0.189 118.496 118.700 -0.024 0.000 2.467 56 N HA 0.603 5.341 4.740 -0.004 0.000 0.262 56 N C 0.370 175.824 175.510 -0.093 0.000 1.234 56 N CA -0.398 52.631 53.050 -0.036 0.000 0.952 56 N CB 0.404 38.878 38.487 -0.022 0.000 1.158 56 N HN 0.309 nan 8.380 nan 0.000 0.463 57 L N 0.968 122.087 121.223 -0.173 0.000 2.343 57 L HA 0.366 4.704 4.340 -0.004 0.000 0.275 57 L C 0.193 176.732 176.870 -0.552 0.000 1.056 57 L CA -0.702 53.927 54.840 -0.353 0.000 0.804 57 L CB 1.298 43.105 42.059 -0.421 0.000 1.203 57 L HN 0.532 nan 8.230 nan 0.000 0.440 58 Q N 1.676 121.217 119.800 -0.432 0.000 2.245 58 Q HA 0.462 4.800 4.340 -0.004 0.000 0.256 58 Q C -1.852 173.937 176.000 -0.352 0.000 0.942 58 Q CA -0.534 55.089 55.803 -0.299 0.000 0.896 58 Q CB 1.285 29.966 28.738 -0.094 0.000 1.272 58 Q HN 0.575 nan 8.270 nan 0.000 0.442 59 Y N 1.007 121.366 120.300 0.098 0.000 2.462 59 Y HA 0.453 5.001 4.550 -0.003 0.000 0.346 59 Y C -0.647 175.358 175.900 0.175 0.000 0.976 59 Y CA -1.018 57.157 58.100 0.124 0.000 1.044 59 Y CB 2.341 40.867 38.460 0.110 0.000 1.230 59 Y HN 0.593 nan 8.280 nan 0.000 0.455 60 D N 3.491 124.141 120.400 0.417 0.000 2.788 60 D HA 0.362 5.000 4.640 -0.004 0.000 0.247 60 D C -1.269 175.316 176.300 0.475 0.000 1.236 60 D CA -0.344 53.929 54.000 0.455 0.000 0.898 60 D CB 2.572 43.730 40.800 0.596 0.000 1.401 60 D HN 0.411 nan 8.370 nan 0.000 0.549 61 L N 2.945 124.377 121.223 0.348 0.000 2.287 61 L HA 0.326 4.664 4.340 -0.004 0.000 0.287 61 L C -0.738 176.328 176.870 0.326 0.000 1.022 61 L CA -0.538 54.514 54.840 0.353 0.000 0.814 61 L CB 0.917 43.107 42.059 0.219 0.000 1.217 61 L HN 0.308 nan 8.230 nan 0.000 0.420 62 H N 2.236 121.606 119.070 0.501 0.000 2.547 62 H HA 0.372 4.926 4.556 -0.003 0.000 0.342 62 H C -1.162 174.431 175.328 0.442 0.000 1.048 62 H CA -0.511 55.799 56.048 0.438 0.000 1.204 62 H CB 1.196 31.241 29.762 0.471 0.000 1.493 62 H HN 0.368 nan 8.280 nan 0.000 0.511 63 Y N 0.172 120.638 120.300 0.277 0.000 2.328 63 Y HA 0.334 4.882 4.550 -0.004 0.000 0.337 63 Y C -0.790 175.229 175.900 0.199 0.000 0.966 63 Y CA -1.557 56.701 58.100 0.264 0.000 1.136 63 Y CB 0.829 39.399 38.460 0.183 0.000 1.170 63 Y HN 0.616 nan 8.280 nan 0.000 0.470 64 W N 6.949 128.313 121.300 0.108 0.000 2.361 64 W HA 0.655 5.313 4.660 -0.003 0.000 0.309 64 W C -1.713 174.833 176.519 0.046 0.000 1.122 64 W CA -1.168 56.103 57.345 -0.123 0.000 1.208 64 W CB 1.099 30.385 29.460 -0.291 0.000 1.246 64 W HN 0.582 nan 8.180 nan 0.000 0.490 65 L N 7.813 128.677 121.223 -0.598 0.000 2.295 65 L HA 0.484 4.821 4.340 -0.004 0.000 0.281 65 L C 0.988 177.286 176.870 -0.954 0.000 1.018 65 L CA -1.002 53.543 54.840 -0.492 0.000 0.841 65 L CB 0.654 42.544 42.059 -0.282 0.000 1.218 65 L HN 0.627 nan 8.230 nan 0.000 0.424 66 G N 1.030 109.414 108.800 -0.693 0.000 2.594 66 G HA2 -0.084 3.874 3.960 -0.004 0.000 0.243 66 G HA3 -0.084 3.874 3.960 -0.004 0.000 0.243 66 G C 0.705 175.421 174.900 -0.306 0.000 1.229 66 G CA -0.206 44.554 45.100 -0.566 0.000 0.843 66 G HN 0.771 nan 8.290 nan 0.000 0.578 67 N N -0.026 118.534 118.700 -0.234 0.000 2.223 67 N HA -0.104 4.633 4.740 -0.004 0.000 0.185 67 N C 1.637 177.112 175.510 -0.057 0.000 1.016 67 N CA 1.596 54.568 53.050 -0.129 0.000 0.863 67 N CB 0.124 38.559 38.487 -0.087 0.000 0.983 67 N HN 0.580 nan 8.380 nan 0.000 0.429 68 E N -0.597 119.592 120.200 -0.017 0.000 2.501 68 E HA 0.159 4.506 4.350 -0.004 0.000 0.200 68 E C -0.158 176.452 176.600 0.017 0.000 1.016 68 E CA -0.293 56.113 56.400 0.010 0.000 0.921 68 E CB 0.015 29.735 29.700 0.034 0.000 1.034 68 E HN 0.459 nan 8.360 nan 0.000 0.468 69 C N 1.087 120.392 119.300 0.009 0.000 2.662 69 C HA 0.478 4.936 4.460 -0.004 0.000 0.420 69 C C 1.109 176.102 174.990 0.004 0.000 1.314 69 C CA -1.241 57.788 59.018 0.017 0.000 1.963 69 C CB -0.003 27.754 27.740 0.029 0.000 2.686 69 C HN 0.354 nan 8.230 nan 0.000 0.609 70 S N 2.373 118.071 115.700 -0.004 0.000 2.603 70 S HA 0.149 4.617 4.470 -0.004 0.000 0.268 70 S C 0.877 175.493 174.600 0.026 0.000 1.317 70 S CA 0.041 58.253 58.200 0.020 0.000 1.012 70 S CB 0.893 64.104 63.200 0.019 0.000 0.926 70 S HN 0.995 nan 8.310 nan 0.000 0.539 71 Q N 1.011 120.879 119.800 0.113 0.000 2.152 71 Q HA -0.251 4.087 4.340 -0.004 0.000 0.206 71 Q C 1.566 177.612 176.000 0.077 0.000 0.985 71 Q CA 2.181 58.068 55.803 0.140 0.000 0.863 71 Q CB -0.359 28.524 28.738 0.241 0.000 0.904 71 Q HN 0.930 nan 8.270 nan 0.000 0.422 72 D N -0.486 119.859 120.400 -0.092 0.000 2.178 72 D HA -0.211 4.427 4.640 -0.004 0.000 0.202 72 D C 1.228 177.369 176.300 -0.265 0.000 0.974 72 D CA 1.276 55.034 54.000 -0.403 0.000 0.841 72 D CB -0.241 39.825 40.800 -1.223 0.000 0.953 72 D HN 0.477 nan 8.370 nan 0.000 0.478 73 E N 0.689 120.761 120.200 -0.212 0.000 2.046 73 E HA -0.115 4.233 4.350 -0.004 0.000 0.190 73 E C 2.454 179.044 176.600 -0.016 0.000 0.982 73 E CA 1.479 57.807 56.400 -0.120 0.000 0.800 73 E CB 0.060 29.705 29.700 -0.092 0.000 0.756 73 E HN 0.401 nan 8.360 nan 0.000 0.449 74 S N 0.246 115.948 115.700 0.004 0.000 2.383 74 S HA -0.072 4.396 4.470 -0.004 0.000 0.227 74 S C 2.187 176.804 174.600 0.028 0.000 1.026 74 S CA 0.908 59.136 58.200 0.047 0.000 0.981 74 S CB -0.595 62.627 63.200 0.038 0.000 0.818 74 S HN 0.308 nan 8.310 nan 0.000 0.472 75 G N 1.562 110.363 108.800 0.002 0.000 2.402 75 G HA2 0.117 4.075 3.960 -0.004 0.000 0.216 75 G HA3 0.117 4.075 3.960 -0.004 0.000 0.216 75 G C 1.662 176.513 174.900 -0.082 0.000 1.162 75 G CA 0.696 45.783 45.100 -0.022 0.000 0.777 75 G HN 0.747 nan 8.290 nan 0.000 0.539 76 A N 1.133 123.904 122.820 -0.081 0.000 1.930 76 A HA 0.315 4.633 4.320 -0.004 0.000 0.217 76 A C 2.787 180.320 177.584 -0.084 0.000 1.175 76 A CA 2.066 53.991 52.037 -0.187 0.000 0.627 76 A CB -0.687 18.260 19.000 -0.087 0.000 0.815 76 A HN 0.728 nan 8.150 nan 0.000 0.443 77 A N 0.019 122.876 122.820 0.062 0.000 1.902 77 A HA 0.123 4.440 4.320 -0.004 0.000 0.217 77 A C 2.507 180.045 177.584 -0.076 0.000 1.181 77 A CA 2.168 54.294 52.037 0.149 0.000 0.623 77 A CB -1.014 18.121 19.000 0.225 0.000 0.818 77 A HN 1.034 nan 8.150 nan 0.000 0.443 78 A N -0.192 122.473 122.820 -0.257 0.000 1.877 78 A HA -0.061 4.257 4.320 -0.004 0.000 0.216 78 A C 2.124 179.509 177.584 -0.332 0.000 1.186 78 A CA 1.548 53.254 52.037 -0.552 0.000 0.620 78 A CB -0.592 18.180 19.000 -0.379 0.000 0.822 78 A HN 0.492 nan 8.150 nan 0.000 0.443 79 I N -1.808 118.620 120.570 -0.236 0.000 2.252 79 I HA -0.216 3.952 4.170 -0.004 0.000 0.245 79 I C 2.265 178.314 176.117 -0.114 0.000 1.102 79 I CA 1.203 62.378 61.300 -0.208 0.000 1.385 79 I CB -0.363 37.467 38.000 -0.284 0.000 1.064 79 I HN 0.346 nan 8.210 nan 0.000 0.414 80 F N 0.650 120.559 119.950 -0.068 0.000 2.171 80 F HA -0.239 4.286 4.527 -0.003 0.000 0.300 80 F C 2.671 178.418 175.800 -0.088 0.000 1.090 80 F CA 1.249 59.227 58.000 -0.036 0.000 1.293 80 F CB -0.455 38.513 39.000 -0.053 0.000 1.013 80 F HN 0.021 nan 8.300 nan 0.000 0.486 81 T N -0.291 114.293 114.554 0.051 0.000 2.708 81 T HA -0.157 4.190 4.350 -0.004 0.000 0.266 81 T C 2.107 176.784 174.700 -0.037 0.000 1.037 81 T CA 1.336 63.421 62.100 -0.024 0.000 1.146 81 T CB -0.493 68.299 68.868 -0.126 0.000 0.865 81 T HN 0.006 nan 8.240 nan 0.000 0.435 82 V N 1.610 121.493 119.914 -0.053 0.000 2.343 82 V HA -0.217 3.901 4.120 -0.004 0.000 0.247 82 V C 2.586 178.694 176.094 0.025 0.000 1.051 82 V CA 1.671 63.956 62.300 -0.025 0.000 1.036 82 V CB -0.688 31.111 31.823 -0.040 0.000 0.654 82 V HN 0.533 nan 8.190 nan 0.000 0.451 83 Q N -0.573 119.277 119.800 0.082 0.000 2.119 83 Q HA -0.132 4.206 4.340 -0.004 0.000 0.201 83 Q C 2.327 178.412 176.000 0.142 0.000 0.972 83 Q CA 1.410 57.334 55.803 0.202 0.000 0.847 83 Q CB -0.208 28.757 28.738 0.377 0.000 0.903 83 Q HN 0.535 nan 8.270 nan 0.000 0.433 84 L N 0.624 121.756 121.223 -0.152 0.000 2.056 84 L HA -0.206 4.132 4.340 -0.004 0.000 0.207 84 L C 2.245 178.995 176.870 -0.200 0.000 1.078 84 L CA 1.077 55.590 54.840 -0.545 0.000 0.749 84 L CB -0.350 41.317 42.059 -0.653 0.000 0.901 84 L HN 0.247 nan 8.230 nan 0.000 0.433 85 D N 0.160 120.502 120.400 -0.096 0.000 2.104 85 D HA -0.229 4.409 4.640 -0.004 0.000 0.194 85 D C 1.730 178.033 176.300 0.005 0.000 0.994 85 D CA 1.456 55.432 54.000 -0.040 0.000 0.830 85 D CB -0.014 40.782 40.800 -0.007 0.000 0.959 85 D HN 0.205 nan 8.370 nan 0.000 0.452 86 D N -0.893 119.532 120.400 0.041 0.000 2.123 86 D HA -0.208 4.430 4.640 -0.004 0.000 0.196 86 D C 1.916 178.268 176.300 0.086 0.000 0.992 86 D CA 0.799 54.838 54.000 0.065 0.000 0.833 86 D CB -0.699 40.155 40.800 0.090 0.000 0.954 86 D HN 0.389 nan 8.370 nan 0.000 0.455 87 Y N 1.055 121.355 120.300 -0.001 0.000 2.207 87 Y HA -0.112 4.435 4.550 -0.004 0.000 0.287 87 Y C 1.661 177.533 175.900 -0.046 0.000 1.156 87 Y CA 1.203 59.312 58.100 0.016 0.000 1.182 87 Y CB -0.119 38.352 38.460 0.017 0.000 0.979 87 Y HN -0.078 nan 8.280 nan 0.000 0.521 88 L N 1.514 122.751 121.223 0.023 0.000 2.715 88 L HA 0.041 4.379 4.340 -0.004 0.000 0.238 88 L C 0.100 176.958 176.870 -0.019 0.000 1.212 88 L CA 0.173 54.969 54.840 -0.073 0.000 1.017 88 L CB -0.742 41.157 42.059 -0.267 0.000 1.269 88 L HN 0.332 nan 8.230 nan 0.000 0.452 89 N N 0.645 119.326 118.700 -0.032 0.000 2.725 89 N HA -0.214 4.524 4.740 -0.004 0.000 0.249 89 N C 1.099 176.625 175.510 0.028 0.000 1.103 89 N CA 0.892 53.940 53.050 -0.003 0.000 0.707 89 N CB -1.335 37.155 38.487 0.005 0.000 1.043 89 N HN 0.683 nan 8.380 nan 0.000 0.553 90 G N -0.230 108.587 108.800 0.028 0.000 2.179 90 G HA2 -0.388 3.570 3.960 -0.004 0.000 0.257 90 G HA3 -0.388 3.570 3.960 -0.004 0.000 0.257 90 G C 0.830 175.769 174.900 0.065 0.000 1.010 90 G CA 0.751 45.873 45.100 0.038 0.000 0.736 90 G HN 0.611 nan 8.290 nan 0.000 0.513 91 R N -0.169 120.393 120.500 0.104 0.000 2.310 91 R HA 0.466 4.804 4.340 -0.004 0.000 0.202 91 R C 1.326 177.762 176.300 0.227 0.000 0.933 91 R CA 0.655 56.859 56.100 0.174 0.000 1.054 91 R CB 0.414 30.871 30.300 0.262 0.000 0.985 91 R HN 0.546 nan 8.270 nan 0.000 0.489 92 A N 0.939 123.858 122.820 0.166 0.000 2.312 92 A HA 0.485 4.803 4.320 -0.004 0.000 0.326 92 A C -0.172 177.473 177.584 0.102 0.000 1.172 92 A CA -0.494 51.651 52.037 0.180 0.000 0.821 92 A CB 1.195 20.265 19.000 0.117 0.000 1.166 92 A HN -0.012 nan 8.150 nan 0.000 0.493 93 V N 3.072 123.046 119.914 0.099 0.000 2.439 93 V HA 0.234 4.351 4.120 -0.004 0.000 0.282 93 V C 0.113 176.121 176.094 -0.144 0.000 1.039 93 V CA -0.295 61.982 62.300 -0.039 0.000 0.913 93 V CB 1.156 32.953 31.823 -0.043 0.000 0.983 93 V HN 0.983 nan 8.190 nan 0.000 0.460 94 Q N 4.278 123.957 119.800 -0.202 0.000 2.241 94 Q HA 0.518 4.856 4.340 -0.004 0.000 0.254 94 Q C -0.991 174.796 176.000 -0.355 0.000 0.917 94 Q CA -0.500 55.234 55.803 -0.115 0.000 0.919 94 Q CB 1.573 30.344 28.738 0.055 0.000 1.237 94 Q HN 0.710 nan 8.270 nan 0.000 0.434 95 H N 1.450 120.475 119.070 -0.076 0.000 2.689 95 H HA 0.294 4.848 4.556 -0.003 0.000 0.346 95 H C -0.928 174.155 175.328 -0.408 0.000 1.037 95 H CA -0.663 55.260 56.048 -0.207 0.000 1.234 95 H CB 1.891 31.427 29.762 -0.377 0.000 1.572 95 H HN 0.461 nan 8.280 nan 0.000 0.524 96 R N 2.628 122.857 120.500 -0.452 0.000 2.221 96 R HA 0.125 4.463 4.340 -0.004 0.000 0.327 96 R C -0.754 175.243 176.300 -0.504 0.000 1.033 96 R CA -0.374 55.129 56.100 -0.995 0.000 0.887 96 R CB 0.580 30.491 30.300 -0.648 0.000 1.057 96 R HN 0.563 nan 8.270 nan 0.000 0.455 97 E N 4.557 124.444 120.200 -0.521 0.000 2.155 97 E HA 0.193 4.541 4.350 -0.004 0.000 0.264 97 E C -0.919 175.389 176.600 -0.487 0.000 0.886 97 E CA -0.696 55.466 56.400 -0.397 0.000 0.752 97 E CB 2.169 31.544 29.700 -0.541 0.000 1.133 97 E HN 0.299 nan 8.360 nan 0.000 0.414 98 V N 3.096 122.801 119.914 -0.349 0.000 2.427 98 V HA 0.101 4.218 4.120 -0.004 0.000 0.286 98 V C 0.641 176.548 176.094 -0.312 0.000 1.034 98 V CA -0.735 61.332 62.300 -0.388 0.000 0.893 98 V CB 1.477 33.171 31.823 -0.215 0.000 0.982 98 V HN 0.645 nan 8.190 nan 0.000 0.452 99 Q N 3.326 122.721 119.800 -0.675 0.000 2.398 99 Q HA 0.081 4.419 4.340 -0.004 0.000 0.329 99 Q C 1.196 177.144 176.000 -0.086 0.000 1.079 99 Q CA 1.317 56.844 55.803 -0.459 0.000 1.041 99 Q CB 0.066 28.392 28.738 -0.687 0.000 1.084 99 Q HN 1.288 nan 8.270 nan 0.000 0.386 100 G N 3.561 112.379 108.800 0.030 0.000 2.162 100 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.260 100 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.260 100 G C 0.030 174.544 174.900 -0.643 0.000 0.976 100 G CA 0.322 45.300 45.100 -0.203 0.000 0.655 100 G HN 0.667 nan 8.290 nan 0.000 0.533 101 F N 0.513 120.469 119.950 0.011 0.000 2.901 101 F HA 0.355 4.880 4.527 -0.003 0.000 0.329 101 F C 0.603 176.396 175.800 -0.012 0.000 1.185 101 F CA -0.736 57.255 58.000 -0.014 0.000 1.114 101 F CB 0.542 39.504 39.000 -0.063 0.000 1.199 101 F HN 0.030 nan 8.300 nan 0.000 0.513 102 E N 1.220 121.509 120.200 0.149 0.000 2.442 102 E HA 0.177 4.525 4.350 -0.004 0.000 0.262 102 E C 0.624 177.303 176.600 0.131 0.000 1.004 102 E CA -0.008 56.471 56.400 0.131 0.000 0.928 102 E CB 0.415 30.282 29.700 0.278 0.000 0.937 102 E HN 0.244 nan 8.360 nan 0.000 0.446 103 S N 1.477 117.246 115.700 0.114 0.000 2.584 103 S HA 0.233 4.701 4.470 -0.004 0.000 0.270 103 S C 1.181 175.827 174.600 0.077 0.000 1.346 103 S CA -0.305 57.952 58.200 0.094 0.000 1.018 103 S CB 1.310 64.564 63.200 0.090 0.000 0.899 103 S HN 0.608 nan 8.310 nan 0.000 0.542 104 A N 1.985 124.827 122.820 0.036 0.000 1.902 104 A HA -0.034 4.284 4.320 -0.004 0.000 0.217 104 A C 2.302 179.845 177.584 -0.068 0.000 1.181 104 A CA 2.061 54.098 52.037 0.001 0.000 0.623 104 A CB -1.970 17.031 19.000 0.002 0.000 0.818 104 A HN 0.910 nan 8.150 nan 0.000 0.443 105 T N -0.651 113.843 114.554 -0.101 0.000 2.635 105 T HA -0.204 4.143 4.350 -0.004 0.000 0.267 105 T C 1.632 175.936 174.700 -0.659 0.000 1.040 105 T CA 1.782 63.721 62.100 -0.269 0.000 1.156 105 T CB -0.478 68.279 68.868 -0.185 0.000 0.863 105 T HN 0.464 nan 8.240 nan 0.000 0.430 106 F N 1.601 121.160 119.950 -0.652 0.000 2.069 106 F HA -0.049 4.476 4.527 -0.003 0.000 0.298 106 F C 2.060 177.668 175.800 -0.318 0.000 1.113 106 F CA 1.185 58.732 58.000 -0.754 0.000 1.214 106 F CB -0.551 38.281 39.000 -0.280 0.000 0.978 106 F HN 0.037 nan 8.300 nan 0.000 0.474 107 L N -0.090 121.135 121.223 0.003 0.000 2.079 107 L HA -0.199 4.138 4.340 -0.004 0.000 0.210 107 L C 2.661 179.527 176.870 -0.007 0.000 1.081 107 L CA 1.390 56.266 54.840 0.060 0.000 0.752 107 L CB -1.544 40.557 42.059 0.071 0.000 0.896 107 L HN 0.348 nan 8.230 nan 0.000 0.433 108 G N -1.642 107.072 108.800 -0.143 0.000 2.586 108 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.215 108 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.215 108 G C 1.125 175.953 174.900 -0.120 0.000 1.128 108 G CA 0.129 45.157 45.100 -0.120 0.000 0.774 108 G HN 0.283 nan 8.290 nan 0.000 0.543 109 Y N -0.233 119.867 120.300 -0.334 0.000 2.457 109 Y HA 0.261 4.809 4.550 -0.004 0.000 0.292 109 Y C 0.453 175.857 175.900 -0.827 0.000 1.125 109 Y CA -1.133 56.575 58.100 -0.653 0.000 1.254 109 Y CB -0.229 37.589 38.460 -1.070 0.000 1.012 109 Y HN 0.115 nan 8.280 nan 0.000 0.555 110 F N -0.015 119.889 119.950 -0.077 0.000 2.313 110 F HA 0.422 4.947 4.527 -0.004 0.000 0.369 110 F C 1.251 177.007 175.800 -0.074 0.000 1.109 110 F CA -0.707 57.238 58.000 -0.091 0.000 1.132 110 F CB 0.371 39.293 39.000 -0.130 0.000 1.291 110 F HN -0.150 nan 8.300 nan 0.000 0.496 111 K N 0.998 121.406 120.400 0.013 0.000 2.015 111 K HA -0.251 4.066 4.320 -0.004 0.000 0.216 111 K C 1.998 178.605 176.600 0.011 0.000 1.052 111 K CA 2.340 58.626 56.287 -0.003 0.000 0.937 111 K CB -1.293 31.193 32.500 -0.024 0.000 0.719 111 K HN 0.663 nan 8.250 nan 0.000 0.446 112 S N -1.156 114.556 115.700 0.020 0.000 2.603 112 S HA 0.404 4.872 4.470 -0.004 0.000 0.220 112 S C 1.085 175.680 174.600 -0.009 0.000 0.967 112 S CA 0.573 58.772 58.200 -0.003 0.000 0.920 112 S CB -0.816 62.374 63.200 -0.016 0.000 0.773 112 S HN 1.954 nan 8.310 nan 0.000 0.529 113 G N 1.228 110.043 108.800 0.026 0.000 3.039 113 G HA2 0.075 4.033 3.960 -0.004 0.000 0.686 113 G HA3 0.075 4.033 3.960 -0.004 0.000 0.686 113 G C -0.684 174.165 174.900 -0.086 0.000 1.066 113 G CA -0.596 44.494 45.100 -0.017 0.000 0.774 113 G HN 1.096 nan 8.290 nan 0.000 0.591 114 L N -0.006 121.103 121.223 -0.189 0.000 2.436 114 L HA 0.893 5.230 4.340 -0.004 0.000 0.265 114 L C 0.465 177.130 176.870 -0.342 0.000 1.168 114 L CA -0.658 53.952 54.840 -0.383 0.000 0.815 114 L CB 0.591 42.257 42.059 -0.655 0.000 1.109 114 L HN 0.653 nan 8.230 nan 0.000 0.462 115 K N 2.108 122.327 120.400 -0.302 0.000 2.340 115 K HA 0.475 4.793 4.320 -0.004 0.000 0.244 115 K C -1.408 175.128 176.600 -0.106 0.000 0.973 115 K CA -0.471 55.646 56.287 -0.284 0.000 0.828 115 K CB 1.768 34.150 32.500 -0.197 0.000 1.226 115 K HN 0.668 nan 8.250 nan 0.000 0.437 116 Y N 1.200 121.485 120.300 -0.025 0.000 2.377 116 Y HA 0.318 4.866 4.550 -0.003 0.000 0.339 116 Y C 0.099 176.016 175.900 0.028 0.000 1.011 116 Y CA -1.146 56.981 58.100 0.046 0.000 1.093 116 Y CB 2.115 40.654 38.460 0.131 0.000 1.201 116 Y HN 0.414 nan 8.280 nan 0.000 0.455 117 K N 2.242 122.765 120.400 0.205 0.000 2.427 117 K HA 0.488 4.806 4.320 -0.004 0.000 0.252 117 K C -1.162 175.624 176.600 0.310 0.000 0.931 117 K CA -1.359 55.022 56.287 0.156 0.000 0.793 117 K CB 2.067 34.555 32.500 -0.019 0.000 1.211 117 K HN 0.268 nan 8.250 nan 0.000 0.426 118 K N 1.311 121.874 120.400 0.272 0.000 2.414 118 K HA 0.329 4.647 4.320 -0.004 0.000 0.272 118 K C 0.715 177.523 176.600 0.347 0.000 0.993 118 K CA 1.286 57.733 56.287 0.267 0.000 0.964 118 K CB 0.707 33.310 32.500 0.172 0.000 0.925 118 K HN 0.993 nan 8.250 nan 0.000 0.487 119 G N -0.415 108.526 108.800 0.236 0.000 2.526 119 G HA2 0.275 4.233 3.960 -0.004 0.000 0.250 119 G HA3 0.275 4.233 3.960 -0.004 0.000 0.250 119 G C -0.163 174.659 174.900 -0.130 0.000 1.289 119 G CA -0.022 45.113 45.100 0.058 0.000 0.947 119 G HN 1.039 nan 8.290 nan 0.000 0.517 120 G N -2.754 105.710 108.800 -0.559 0.000 2.369 120 G HA2 0.573 4.531 3.960 -0.004 0.000 0.293 120 G HA3 0.573 4.531 3.960 -0.004 0.000 0.293 120 G C -0.521 174.137 174.900 -0.403 0.000 1.301 120 G CA 0.620 45.323 45.100 -0.661 0.000 0.913 120 G HN 2.177 nan 8.290 nan 0.000 0.540 121 V N 0.653 120.405 119.914 -0.269 0.000 2.732 121 V HA 0.688 4.806 4.120 -0.004 0.000 0.297 121 V C 1.171 177.188 176.094 -0.129 0.000 1.060 121 V CA 0.596 62.792 62.300 -0.172 0.000 1.038 121 V CB 0.873 32.621 31.823 -0.125 0.000 1.003 121 V HN 2.298 nan 8.190 nan 0.000 0.481 122 A N 4.837 127.596 122.820 -0.102 0.000 2.466 122 A HA 0.425 4.743 4.320 -0.004 0.000 0.238 122 A C 0.730 178.249 177.584 -0.108 0.000 1.074 122 A CA 0.729 52.717 52.037 -0.081 0.000 0.774 122 A CB 0.133 19.102 19.000 -0.052 0.000 1.015 122 A HN 1.422 nan 8.150 nan 0.000 0.498 123 S N 0.236 115.879 115.700 -0.095 0.000 2.566 123 S HA 0.291 4.759 4.470 -0.004 0.000 0.280 123 S C 1.378 175.849 174.600 -0.216 0.000 1.343 123 S CA 0.174 58.277 58.200 -0.161 0.000 1.036 123 S CB 0.500 63.670 63.200 -0.050 0.000 0.866 123 S HN 1.283 nan 8.310 nan 0.000 0.526 124 G N 2.717 111.225 108.800 -0.486 0.000 2.985 124 G HA2 0.170 4.128 3.960 -0.004 0.000 0.209 124 G HA3 0.170 4.128 3.960 -0.004 0.000 0.209 124 G C 0.360 175.237 174.900 -0.037 0.000 1.165 124 G CA -0.385 44.438 45.100 -0.462 0.000 0.776 124 G HN 0.612 nan 8.290 nan 0.000 0.541 125 F N 0.000 119.972 119.950 0.036 0.000 2.286 125 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 125 F CA 0.000 58.091 58.000 0.151 0.000 1.383 125 F CB 0.000 39.054 39.000 0.091 0.000 1.145 125 F HN 0.000 nan 8.300 nan 0.000 0.574