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 1mg3_1_J DATA FIRST_RESID 7 DATA SEQUENCE TDPRAKWVPQ DNDIQAcDYW RHcSIDGNIC DCSGGSLTNC PPGTKLATAS DATA SEQUENCE XVAScYNPTD GQSYLIAYRD CCGYNVSGRC PcLNTEGELP VYRPEFANDI DATA SEQUENCE IWCFGAEDDA MTYHCTISPI VGKAS 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.719 174.700 0.032 0.000 1.109 7 T CA 0.000 62.116 62.100 0.027 0.000 1.349 7 T CB 0.000 68.887 68.868 0.032 0.000 0.612 8 D N 1.867 122.287 120.400 0.034 0.000 2.313 8 D HA 0.408 5.048 4.640 0.000 0.000 0.239 8 D C -0.715 175.615 176.300 0.051 0.000 1.142 8 D CA -2.288 51.734 54.000 0.037 0.000 0.847 8 D CB 1.486 42.305 40.800 0.032 0.000 1.082 8 D HN 0.320 nan 8.370 nan 0.000 0.480 9 P HA -0.082 nan 4.420 nan 0.000 0.218 9 P C 0.929 178.267 177.300 0.064 0.000 1.149 9 P CA 0.669 63.805 63.100 0.060 0.000 0.817 9 P CB 0.532 32.259 31.700 0.044 0.000 0.785 10 R N -0.274 120.256 120.500 0.050 0.000 2.240 10 R HA 0.264 4.604 4.340 0.000 0.000 0.203 10 R C 1.258 177.592 176.300 0.056 0.000 1.011 10 R CA 0.067 56.195 56.100 0.047 0.000 1.007 10 R CB -0.251 30.068 30.300 0.032 0.000 0.911 10 R HN 0.149 nan 8.270 nan 0.000 0.468 11 A N 1.936 124.792 122.820 0.060 0.000 2.425 11 A HA 0.044 4.364 4.320 0.000 0.000 0.242 11 A C -0.005 177.635 177.584 0.093 0.000 1.077 11 A CA -0.245 51.829 52.037 0.062 0.000 0.781 11 A CB 0.207 19.237 19.000 0.050 0.000 1.020 11 A HN 0.171 nan 8.150 nan 0.000 0.494 12 K N 0.465 120.917 120.400 0.087 0.000 2.518 12 K HA -0.061 4.259 4.320 0.000 0.000 0.276 12 K C -0.634 176.079 176.600 0.187 0.000 0.974 12 K CA 0.116 56.477 56.287 0.124 0.000 0.986 12 K CB 0.258 32.809 32.500 0.086 0.000 0.901 12 K HN 0.652 nan 8.250 nan 0.000 0.497 13 W N 4.804 126.126 121.300 0.036 0.000 2.304 13 W HA 0.214 4.874 4.660 0.000 0.000 0.313 13 W C -1.060 175.500 176.519 0.068 0.000 1.323 13 W CA -0.331 57.047 57.345 0.056 0.000 1.223 13 W CB 0.615 30.115 29.460 0.066 0.000 1.237 13 W HN 0.138 nan 8.180 nan 0.000 0.535 14 V N 10.087 129.800 119.914 -0.335 0.000 2.293 14 V HA 0.250 4.370 4.120 0.000 0.000 0.275 14 V C -1.518 174.184 176.094 -0.653 0.000 1.021 14 V CA -1.876 60.230 62.300 -0.325 0.000 0.815 14 V CB 0.590 32.308 31.823 -0.174 0.000 1.025 14 V HN 0.442 nan 8.190 nan 0.000 0.448 15 P HA 0.332 nan 4.420 nan 0.000 0.272 15 P C -1.133 176.027 177.300 -0.233 0.000 1.223 15 P CA -0.289 62.427 63.100 -0.640 0.000 0.784 15 P CB 1.213 32.792 31.700 -0.203 0.000 0.923 16 Q N -0.019 119.713 119.800 -0.114 0.000 2.451 16 Q HA 0.561 4.901 4.340 0.000 0.000 0.281 16 Q C -1.323 174.793 176.000 0.195 0.000 1.099 16 Q CA -0.615 55.201 55.803 0.021 0.000 0.806 16 Q CB 1.191 29.946 28.738 0.028 0.000 1.419 16 Q HN 0.193 nan 8.270 nan 0.000 0.427 17 D N 0.312 120.831 120.400 0.199 0.000 2.963 17 D HA 0.258 4.898 4.640 0.000 0.000 0.361 17 D C -0.711 175.765 176.300 0.294 0.000 1.317 17 D CA -0.140 54.084 54.000 0.372 0.000 0.832 17 D CB -0.145 40.737 40.800 0.137 0.000 1.135 17 D HN 0.708 nan 8.370 nan 0.000 0.476 18 N N -0.699 118.154 118.700 0.256 0.000 2.036 18 N HA 0.136 4.876 4.740 0.000 0.000 0.228 18 N C -0.942 174.601 175.510 0.055 0.000 1.368 18 N CA -0.409 52.715 53.050 0.123 0.000 0.846 18 N CB 0.723 39.255 38.487 0.076 0.000 1.145 18 N HN -0.038 nan 8.380 nan 0.000 0.502 19 D N 0.831 121.253 120.400 0.037 0.000 2.354 19 D HA 0.109 4.749 4.640 0.000 0.000 0.230 19 D C 0.421 176.588 176.300 -0.222 0.000 1.361 19 D CA -0.533 53.428 54.000 -0.064 0.000 0.992 19 D CB 0.954 41.761 40.800 0.010 0.000 1.409 19 D HN 0.233 nan 8.370 nan 0.000 0.573 20 I N 0.249 120.524 120.570 -0.492 0.000 3.334 20 I HA 0.039 4.209 4.170 0.000 0.000 0.282 20 I C 0.910 176.980 176.117 -0.078 0.000 1.313 20 I CA 0.591 61.470 61.300 -0.701 0.000 1.396 20 I CB 0.104 37.665 38.000 -0.731 0.000 1.054 20 I HN 0.183 nan 8.210 nan 0.000 0.495 21 Q N 1.483 121.265 119.800 -0.030 0.000 2.319 21 Q HA 0.402 4.742 4.340 0.000 0.000 0.202 21 Q C 0.656 176.704 176.000 0.080 0.000 0.896 21 Q CA -0.038 55.785 55.803 0.035 0.000 0.942 21 Q CB 0.737 29.476 28.738 0.002 0.000 1.083 21 Q HN 0.684 nan 8.270 nan 0.000 0.510 22 A N -0.397 122.503 122.820 0.133 0.000 2.303 22 A HA 0.206 4.526 4.320 0.000 0.000 0.317 22 A C 0.779 178.536 177.584 0.287 0.000 1.149 22 A CA -0.627 51.507 52.037 0.162 0.000 0.822 22 A CB 0.803 19.885 19.000 0.136 0.000 1.131 22 A HN 0.387 nan 8.150 nan 0.000 0.493 23 c N 0.574 119.319 118.600 0.241 0.000 2.456 23 c HA -0.023 4.547 4.570 0.000 0.000 0.279 23 c C 1.481 175.879 174.090 0.514 0.000 1.427 23 c CA 0.919 57.444 56.329 0.326 0.000 1.778 23 c CB -1.229 41.419 42.510 0.230 0.000 1.842 23 c HN 0.891 nan 8.230 nan 0.000 0.531 24 D N -1.025 119.578 120.400 0.338 0.000 2.325 24 D HA -0.043 4.597 4.640 0.000 0.000 0.225 24 D C 0.320 176.686 176.300 0.110 0.000 1.096 24 D CA -0.360 53.701 54.000 0.103 0.000 0.844 24 D CB -0.659 40.046 40.800 -0.158 0.000 0.925 24 D HN 0.496 nan 8.370 nan 0.000 0.513 25 Y N 2.640 123.083 120.300 0.237 0.000 2.526 25 Y HA 0.047 4.597 4.550 -0.000 0.000 0.330 25 Y C 1.716 177.745 175.900 0.214 0.000 1.156 25 Y CA -1.240 56.932 58.100 0.119 0.000 1.419 25 Y CB 0.520 38.965 38.460 -0.025 0.000 1.250 25 Y HN 0.134 nan 8.280 nan 0.000 0.540 26 W N 6.460 127.457 121.300 -0.505 0.000 2.331 26 W HA -0.220 4.441 4.660 0.000 0.000 0.291 26 W C 0.678 177.125 176.519 -0.120 0.000 1.214 26 W CA 1.674 58.905 57.345 -0.190 0.000 1.228 26 W CB -0.408 28.877 29.460 -0.291 0.000 1.135 26 W HN 0.593 nan 8.180 nan 0.000 0.537 27 R N 0.044 119.659 120.500 -1.474 0.000 2.307 27 R HA -0.050 4.290 4.340 0.000 0.000 0.199 27 R C 1.023 177.210 176.300 -0.188 0.000 1.000 27 R CA 0.709 56.182 56.100 -1.045 0.000 1.023 27 R CB -0.735 28.841 30.300 -1.207 0.000 0.908 27 R HN 0.350 nan 8.270 nan 0.000 0.473 28 H N 0.334 119.470 119.070 0.109 0.000 2.524 28 H HA 0.048 4.604 4.556 0.000 0.000 0.280 28 H C 1.982 177.301 175.328 -0.014 0.000 1.018 28 H CA -0.422 55.768 56.048 0.236 0.000 1.165 28 H CB -0.473 29.468 29.762 0.299 0.000 1.411 28 H HN 0.302 nan 8.280 nan 0.000 0.569 29 c N -0.586 117.944 118.600 -0.116 0.000 2.400 29 c HA -0.012 4.558 4.570 0.000 0.000 0.291 29 c C 1.707 175.451 174.090 -0.577 0.000 1.372 29 c CA 0.896 56.665 56.329 -0.933 0.000 1.800 29 c CB -0.775 41.355 42.510 -0.634 0.000 1.869 29 c HN 0.395 nan 8.230 nan 0.000 0.533 30 S N -0.821 114.692 115.700 -0.312 0.000 2.941 30 S HA 0.429 4.899 4.470 0.000 0.000 0.248 30 S C -0.262 173.780 174.600 -0.930 0.000 0.962 30 S CA -0.539 57.389 58.200 -0.452 0.000 1.092 30 S CB -0.453 62.638 63.200 -0.181 0.000 1.113 30 S HN 0.612 nan 8.310 nan 0.000 0.512 31 I N 1.753 121.877 120.570 -0.743 0.000 2.532 31 I HA 0.479 4.649 4.170 0.000 0.000 0.292 31 I C -0.858 175.052 176.117 -0.345 0.000 1.014 31 I CA -0.169 60.738 61.300 -0.656 0.000 1.340 31 I CB 1.016 38.882 38.000 -0.223 0.000 1.422 31 I HN 0.194 nan 8.210 nan 0.000 0.528 32 D N 4.628 124.872 120.400 -0.260 0.000 2.757 32 D HA 0.667 5.307 4.640 0.000 0.000 0.249 32 D C -0.145 176.044 176.300 -0.184 0.000 1.168 32 D CA 0.664 54.542 54.000 -0.202 0.000 0.870 32 D CB 1.643 42.317 40.800 -0.210 0.000 1.411 32 D HN 0.885 nan 8.370 nan 0.000 0.525 33 G N 3.664 112.383 108.800 -0.134 0.000 2.541 33 G HA2 -0.089 3.871 3.960 0.000 0.000 0.208 33 G HA3 -0.089 3.871 3.960 0.000 0.000 0.208 33 G C -1.081 173.875 174.900 0.093 0.000 1.191 33 G CA -0.668 44.416 45.100 -0.026 0.000 1.217 33 G HN 0.608 nan 8.290 nan 0.000 0.566 34 N N 0.147 118.969 118.700 0.205 0.000 2.240 34 N HA 0.534 5.274 4.740 0.000 0.000 0.302 34 N C -0.649 174.847 175.510 -0.024 0.000 1.106 34 N CA -0.632 52.438 53.050 0.034 0.000 0.778 34 N CB 2.305 40.775 38.487 -0.029 0.000 1.431 34 N HN 0.480 nan 8.380 nan 0.000 0.479 35 I N 1.643 122.167 120.570 -0.076 0.000 2.421 35 I HA 0.019 4.189 4.170 0.000 0.000 0.291 35 I C 1.559 177.645 176.117 -0.051 0.000 1.089 35 I CA -0.461 60.788 61.300 -0.086 0.000 1.354 35 I CB 0.151 38.084 38.000 -0.112 0.000 1.413 35 I HN 0.588 nan 8.210 nan 0.000 0.513 36 C N 3.670 122.951 119.300 -0.031 0.000 2.396 36 C HA -0.233 4.227 4.460 0.000 0.000 0.277 36 C C 2.329 177.313 174.990 -0.010 0.000 1.231 36 C CA 1.341 60.342 59.018 -0.029 0.000 1.775 36 C CB -1.028 26.712 27.740 -0.000 0.000 2.036 36 C HN 0.887 nan 8.230 nan 0.000 0.484 37 D N -0.724 119.676 120.400 -0.000 0.000 2.389 37 D HA -0.116 4.524 4.640 0.000 0.000 0.221 37 D C 1.418 177.714 176.300 -0.006 0.000 0.974 37 D CA 0.891 54.889 54.000 -0.003 0.000 0.923 37 D CB -0.144 40.652 40.800 -0.007 0.000 0.892 37 D HN 0.552 nan 8.370 nan 0.000 0.518 38 C N -0.430 118.862 119.300 -0.012 0.000 2.906 38 C HA 0.289 4.749 4.460 0.000 0.000 0.274 38 C C 1.423 176.413 174.990 0.000 0.000 1.257 38 C CA 0.288 59.300 59.018 -0.010 0.000 1.695 38 C CB -1.010 26.718 27.740 -0.019 0.000 1.958 38 C HN 0.411 nan 8.230 nan 0.000 0.619 39 S N -1.152 114.557 115.700 0.015 0.000 3.031 39 S HA 0.491 4.961 4.470 0.000 0.000 0.253 39 S C 0.863 175.516 174.600 0.088 0.000 0.996 39 S CA 0.633 58.875 58.200 0.069 0.000 1.098 39 S CB 0.100 63.362 63.200 0.103 0.000 1.042 39 S HN 0.827 nan 8.310 nan 0.000 0.593 40 G N -0.066 108.759 108.800 0.042 0.000 2.211 40 G HA2 -0.010 3.950 3.960 0.000 0.000 0.201 40 G HA3 -0.010 3.950 3.960 0.000 0.000 0.201 40 G C 0.535 175.439 174.900 0.007 0.000 0.997 40 G CA -0.128 44.987 45.100 0.026 0.000 0.652 40 G HN 1.075 nan 8.290 nan 0.000 0.500 41 G N -0.145 108.660 108.800 0.009 0.000 2.641 41 G HA2 0.842 4.802 3.960 0.000 0.000 0.239 41 G HA3 0.842 4.802 3.960 0.000 0.000 0.239 41 G C 0.332 175.229 174.900 -0.004 0.000 1.402 41 G CA 0.842 45.940 45.100 -0.003 0.000 1.046 41 G HN 1.657 nan 8.290 nan 0.000 0.565 42 S N -2.090 113.608 115.700 -0.004 0.000 2.732 42 S HA 0.400 4.870 4.470 0.000 0.000 0.293 42 S C 1.201 175.803 174.600 0.003 0.000 1.159 42 S CA -0.609 57.587 58.200 -0.007 0.000 0.847 42 S CB 1.122 64.314 63.200 -0.012 0.000 1.169 42 S HN 0.511 nan 8.310 nan 0.000 0.501 43 L N 0.886 122.106 121.223 -0.006 0.000 2.089 43 L HA -0.106 4.234 4.340 0.000 0.000 0.213 43 L C 1.877 178.761 176.870 0.023 0.000 1.079 43 L CA 2.415 57.263 54.840 0.013 0.000 0.758 43 L CB -0.716 41.327 42.059 -0.027 0.000 0.891 43 L HN 1.089 nan 8.230 nan 0.000 0.433 44 T N -4.946 109.609 114.554 0.001 0.000 3.170 44 T HA 0.241 4.591 4.350 0.000 0.000 0.288 44 T C 0.101 174.798 174.700 -0.005 0.000 0.992 44 T CA -0.547 61.549 62.100 -0.005 0.000 0.909 44 T CB -0.088 68.767 68.868 -0.021 0.000 1.133 44 T HN 0.222 nan 8.240 nan 0.000 0.530 45 N N -0.170 118.528 118.700 -0.003 0.000 2.229 45 N HA 0.598 5.338 4.740 0.000 0.000 0.298 45 N C -1.040 174.463 175.510 -0.012 0.000 1.114 45 N CA -0.759 52.285 53.050 -0.010 0.000 0.776 45 N CB 1.630 40.108 38.487 -0.015 0.000 1.501 45 N HN 0.152 nan 8.380 nan 0.000 0.474 46 C N 1.619 120.905 119.300 -0.024 0.000 2.656 46 C HA 0.380 4.840 4.460 0.000 0.000 0.391 46 C C -1.848 173.107 174.990 -0.058 0.000 1.300 46 C CA -0.665 58.329 59.018 -0.040 0.000 2.302 46 C CB -0.139 27.563 27.740 -0.063 0.000 2.655 46 C HN 0.571 nan 8.230 nan 0.000 0.656 47 P HA 0.285 nan 4.420 nan 0.000 0.276 47 P C -2.577 174.623 177.300 -0.168 0.000 1.244 47 P CA -1.029 62.019 63.100 -0.086 0.000 0.801 47 P CB -0.144 31.533 31.700 -0.038 0.000 1.006 48 P HA 0.002 nan 4.420 nan 0.000 0.263 48 P C 1.026 178.198 177.300 -0.213 0.000 1.175 48 P CA 1.497 64.526 63.100 -0.118 0.000 0.761 48 P CB -0.058 31.612 31.700 -0.050 0.000 0.794 49 G N 1.409 110.097 108.800 -0.185 0.000 2.234 49 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 49 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 49 G C 0.453 175.096 174.900 -0.429 0.000 0.987 49 G CA 0.509 45.485 45.100 -0.208 0.000 0.625 49 G HN 0.831 nan 8.290 nan 0.000 0.532 50 T N -1.226 112.980 114.554 -0.579 0.000 2.847 50 T HA 0.693 5.043 4.350 0.000 0.000 0.279 50 T C -0.215 174.339 174.700 -0.244 0.000 0.984 50 T CA -0.368 61.401 62.100 -0.551 0.000 0.988 50 T CB 1.991 70.515 68.868 -0.573 0.000 1.040 50 T HN 0.161 nan 8.240 nan 0.000 0.528 51 K N 1.325 121.628 120.400 -0.162 0.000 2.244 51 K HA 0.491 4.811 4.320 0.000 0.000 0.260 51 K C -0.901 175.669 176.600 -0.051 0.000 0.951 51 K CA -1.049 55.191 56.287 -0.079 0.000 0.826 51 K CB 1.637 34.111 32.500 -0.043 0.000 1.108 51 K HN 0.598 nan 8.250 nan 0.000 0.433 52 L N 2.567 123.771 121.223 -0.031 0.000 2.281 52 L HA 0.373 4.713 4.340 0.000 0.000 0.285 52 L C -0.141 176.741 176.870 0.021 0.000 1.074 52 L CA -0.138 54.698 54.840 -0.007 0.000 0.817 52 L CB 0.472 42.525 42.059 -0.010 0.000 1.168 52 L HN 0.766 nan 8.230 nan 0.000 0.434 53 A N 3.378 126.225 122.820 0.045 0.000 2.366 53 A HA 0.485 4.805 4.320 0.000 0.000 0.249 53 A C 1.128 178.756 177.584 0.074 0.000 1.084 53 A CA 0.307 52.391 52.037 0.080 0.000 0.794 53 A CB 0.138 19.213 19.000 0.124 0.000 1.034 53 A HN 0.947 nan 8.150 nan 0.000 0.491 54 T N -0.881 113.726 114.554 0.090 0.000 3.004 54 T HA 0.445 4.795 4.350 0.000 0.000 0.243 54 T C 1.011 175.737 174.700 0.044 0.000 1.020 54 T CA 0.742 62.876 62.100 0.057 0.000 1.145 54 T CB -0.552 68.348 68.868 0.054 0.000 0.876 54 T HN 1.217 nan 8.240 nan 0.000 0.449 55 A N 1.511 124.389 122.820 0.098 0.000 2.272 55 A HA 0.776 5.096 4.320 0.000 0.000 0.275 55 A C 0.495 178.051 177.584 -0.047 0.000 1.096 55 A CA 0.048 52.102 52.037 0.029 0.000 0.822 55 A CB 0.387 19.477 19.000 0.150 0.000 1.088 55 A HN 1.331 nan 8.150 nan 0.000 0.495 59 A N 0.219 123.228 122.820 0.315 0.000 2.590 59 A HA 0.838 5.158 4.320 0.000 0.000 0.296 59 A C -0.673 177.031 177.584 0.200 0.000 1.050 59 A CA 0.223 52.439 52.037 0.299 0.000 0.697 59 A CB 1.260 20.459 19.000 0.332 0.000 1.277 59 A HN 2.274 nan 8.150 nan 0.000 0.411 60 S N 0.568 116.357 115.700 0.149 0.000 2.399 60 S HA 0.498 4.968 4.470 0.000 0.000 0.301 60 S C -0.232 174.489 174.600 0.201 0.000 1.093 60 S CA -0.318 57.973 58.200 0.153 0.000 1.077 60 S CB -0.921 62.336 63.200 0.095 0.000 0.980 60 S HN 0.909 nan 8.310 nan 0.000 0.494 61 c N 5.712 124.488 118.600 0.293 0.000 2.319 61 c HA 0.428 4.998 4.570 0.000 0.000 0.335 61 c C -0.166 174.254 174.090 0.550 0.000 1.274 61 c CA -1.043 55.536 56.329 0.417 0.000 1.806 61 c CB -0.539 42.217 42.510 0.411 0.000 2.329 61 c HN 0.875 nan 8.230 nan 0.000 0.524 62 Y N 3.414 123.933 120.300 0.365 0.000 2.335 62 Y HA 0.301 4.851 4.550 -0.000 0.000 0.331 62 Y C 0.331 176.280 175.900 0.081 0.000 1.094 62 Y CA 0.086 58.306 58.100 0.200 0.000 1.253 62 Y CB 0.328 38.871 38.460 0.139 0.000 1.203 62 Y HN 0.733 nan 8.280 nan 0.000 0.508 63 N N 8.761 126.917 118.700 -0.907 0.000 2.527 63 N HA 0.243 4.983 4.740 0.000 0.000 0.236 63 N C -2.066 172.682 175.510 -1.270 0.000 0.999 63 N CA -2.553 49.639 53.050 -1.430 0.000 0.935 63 N CB 1.328 38.832 38.487 -1.639 0.000 1.132 63 N HN 0.448 nan 8.380 nan 0.000 0.511 64 P HA -0.108 nan 4.420 nan 0.000 0.221 64 P C 0.921 177.997 177.300 -0.373 0.000 1.145 64 P CA 1.111 63.912 63.100 -0.498 0.000 0.795 64 P CB 0.435 32.024 31.700 -0.184 0.000 0.775 65 T N 0.900 115.185 114.554 -0.447 0.000 2.701 65 T HA -0.111 4.239 4.350 0.000 0.000 0.263 65 T C 1.089 175.648 174.700 -0.235 0.000 1.040 65 T CA 2.092 64.020 62.100 -0.285 0.000 1.147 65 T CB -0.616 68.089 68.868 -0.272 0.000 0.865 65 T HN 0.361 nan 8.240 nan 0.000 0.426 66 D N -0.739 119.486 120.400 -0.292 0.000 2.431 66 D HA 0.309 4.949 4.640 0.000 0.000 0.213 66 D C 1.312 177.506 176.300 -0.176 0.000 1.130 66 D CA 0.455 54.350 54.000 -0.175 0.000 0.834 66 D CB -0.512 40.228 40.800 -0.100 0.000 0.985 66 D HN 0.370 nan 8.370 nan 0.000 0.504 67 G N -0.010 108.607 108.800 -0.304 0.000 2.186 67 G HA2 -0.314 3.646 3.960 0.000 0.000 0.266 67 G HA3 -0.314 3.646 3.960 0.000 0.000 0.266 67 G C 0.167 175.010 174.900 -0.094 0.000 0.982 67 G CA 0.414 45.405 45.100 -0.180 0.000 0.670 67 G HN 0.386 nan 8.290 nan 0.000 0.533 68 Q N -0.139 119.528 119.800 -0.222 0.000 2.193 68 Q HA 0.689 5.029 4.340 0.000 0.000 0.246 68 Q C -0.164 175.703 176.000 -0.222 0.000 0.959 68 Q CA -0.279 55.398 55.803 -0.209 0.000 0.904 68 Q CB 1.690 30.225 28.738 -0.338 0.000 1.238 68 Q HN 0.221 nan 8.270 nan 0.000 0.469 69 S N 0.788 116.348 115.700 -0.233 0.000 2.473 69 S HA 0.633 5.103 4.470 0.000 0.000 0.307 69 S C -1.164 173.310 174.600 -0.211 0.000 1.094 69 S CA -0.525 57.657 58.200 -0.029 0.000 1.070 69 S CB 0.445 63.704 63.200 0.098 0.000 1.019 69 S HN 0.311 nan 8.310 nan 0.000 0.480 70 Y N 1.065 121.477 120.300 0.186 0.000 2.509 70 Y HA 0.600 5.150 4.550 -0.000 0.000 0.341 70 Y C -0.257 175.725 175.900 0.137 0.000 1.038 70 Y CA -1.281 56.923 58.100 0.172 0.000 1.089 70 Y CB 0.818 39.432 38.460 0.257 0.000 1.241 70 Y HN 0.466 nan 8.280 nan 0.000 0.468 71 L N 3.915 125.269 121.223 0.217 0.000 2.265 71 L HA 0.427 4.767 4.340 0.000 0.000 0.288 71 L C -1.065 175.825 176.870 0.034 0.000 1.058 71 L CA -0.200 54.711 54.840 0.118 0.000 0.809 71 L CB -0.094 42.014 42.059 0.082 0.000 1.179 71 L HN 0.382 nan 8.230 nan 0.000 0.429 72 I N 5.057 125.586 120.570 -0.069 0.000 2.359 72 I HA 0.392 4.562 4.170 0.000 0.000 0.294 72 I C 0.368 176.231 176.117 -0.423 0.000 0.987 72 I CA -0.576 60.527 61.300 -0.329 0.000 1.225 72 I CB 1.255 38.898 38.000 -0.594 0.000 1.366 72 I HN 0.702 nan 8.210 nan 0.000 0.466 73 A N 7.061 129.661 122.820 -0.366 0.000 2.444 73 A HA 0.415 4.735 4.320 0.000 0.000 0.332 73 A C -0.820 176.605 177.584 -0.265 0.000 1.430 73 A CA -0.440 51.442 52.037 -0.259 0.000 0.975 73 A CB -0.445 18.460 19.000 -0.158 0.000 1.147 73 A HN 0.522 nan 8.150 nan 0.000 0.524 74 Y N 2.747 123.030 120.300 -0.029 0.000 2.518 74 Y HA 0.088 4.638 4.550 -0.000 0.000 0.337 74 Y C 1.179 177.111 175.900 0.054 0.000 1.261 74 Y CA 0.358 58.476 58.100 0.030 0.000 1.856 74 Y CB -0.294 38.207 38.460 0.067 0.000 1.798 74 Y HN 0.532 nan 8.280 nan 0.000 0.440 75 R N 1.449 122.027 120.500 0.131 0.000 2.441 75 R HA 0.163 4.503 4.340 0.000 0.000 0.284 75 R C -0.576 175.837 176.300 0.189 0.000 1.070 75 R CA -0.614 55.568 56.100 0.136 0.000 1.047 75 R CB 0.729 31.066 30.300 0.062 0.000 1.016 75 R HN 0.401 nan 8.270 nan 0.000 0.477 76 D N 0.982 121.514 120.400 0.220 0.000 2.229 76 D HA 0.192 4.832 4.640 0.000 0.000 0.249 76 D C -0.417 175.937 176.300 0.090 0.000 1.027 76 D CA -0.277 53.848 54.000 0.208 0.000 0.923 76 D CB 1.510 42.496 40.800 0.310 0.000 1.174 76 D HN 0.412 nan 8.370 nan 0.000 0.443 77 C N 1.982 121.292 119.300 0.017 0.000 2.273 77 C HA 0.567 5.027 4.460 0.000 0.000 0.328 77 C C 0.512 175.469 174.990 -0.055 0.000 1.275 77 C CA -0.739 58.261 59.018 -0.030 0.000 1.704 77 C CB -0.685 27.038 27.740 -0.029 0.000 2.326 77 C HN 0.565 nan 8.230 nan 0.000 0.517 78 C N 0.830 120.098 119.300 -0.054 0.000 3.028 78 C HA 0.953 5.413 4.460 0.000 0.000 0.338 78 C C 1.231 176.196 174.990 -0.042 0.000 1.366 78 C CA 0.381 59.381 59.018 -0.031 0.000 1.610 78 C CB 0.602 28.340 27.740 -0.002 0.000 2.063 78 C HN 1.232 nan 8.230 nan 0.000 0.463 79 G N -0.652 108.166 108.800 0.030 0.000 2.141 79 G HA2 -0.158 3.802 3.960 0.000 0.000 0.231 79 G HA3 -0.158 3.802 3.960 0.000 0.000 0.231 79 G C -0.655 174.399 174.900 0.257 0.000 0.984 79 G CA 0.432 45.584 45.100 0.085 0.000 0.660 79 G HN 0.654 nan 8.290 nan 0.000 0.525 80 Y N -0.334 119.910 120.300 -0.093 0.000 2.553 80 Y HA 0.663 5.213 4.550 0.000 0.000 0.347 80 Y C 0.203 176.115 175.900 0.020 0.000 1.019 80 Y CA -2.128 55.903 58.100 -0.115 0.000 1.032 80 Y CB 1.491 39.693 38.460 -0.430 0.000 1.284 80 Y HN 0.139 nan 8.280 nan 0.000 0.466 81 N N 0.203 118.980 118.700 0.128 0.000 2.482 81 N HA 0.202 4.942 4.740 0.000 0.000 0.260 81 N C -0.941 174.695 175.510 0.210 0.000 1.236 81 N CA -0.123 52.997 53.050 0.116 0.000 0.938 81 N CB 0.794 39.299 38.487 0.030 0.000 1.128 81 N HN 0.353 nan 8.380 nan 0.000 0.448 82 V N 2.043 122.035 119.914 0.131 0.000 2.678 82 V HA -0.127 3.993 4.120 0.000 0.000 0.304 82 V C 1.871 177.968 176.094 0.006 0.000 1.086 82 V CA 0.695 63.033 62.300 0.063 0.000 1.246 82 V CB -0.532 31.360 31.823 0.114 0.000 0.861 82 V HN 0.854 nan 8.190 nan 0.000 0.491 83 S N 3.144 118.702 115.700 -0.236 0.000 2.383 83 S HA -0.073 4.397 4.470 0.000 0.000 0.229 83 S C 1.841 176.412 174.600 -0.050 0.000 1.030 83 S CA 1.504 59.589 58.200 -0.192 0.000 1.002 83 S CB -0.729 62.204 63.200 -0.446 0.000 0.829 83 S HN 2.537 nan 8.310 nan 0.000 0.467 84 G N 0.958 109.731 108.800 -0.044 0.000 2.184 84 G HA2 -0.240 3.720 3.960 0.000 0.000 0.264 84 G HA3 -0.240 3.720 3.960 0.000 0.000 0.264 84 G C 0.125 175.018 174.900 -0.012 0.000 0.975 84 G CA 0.307 45.402 45.100 -0.008 0.000 0.642 84 G HN 0.646 nan 8.290 nan 0.000 0.536 85 R N -0.927 119.555 120.500 -0.031 0.000 2.514 85 R HA 0.535 4.875 4.340 0.000 0.000 0.301 85 R C 0.665 176.949 176.300 -0.027 0.000 0.962 85 R CA -0.016 56.071 56.100 -0.022 0.000 0.882 85 R CB 1.228 31.517 30.300 -0.018 0.000 1.143 85 R HN 0.685 nan 8.270 nan 0.000 0.452 86 C N 2.552 121.844 119.300 -0.013 0.000 3.442 86 C HA -0.083 4.377 4.460 0.000 0.000 0.288 86 C C -1.869 173.110 174.990 -0.018 0.000 1.238 86 C CA -0.663 58.348 59.018 -0.012 0.000 2.320 86 C CB -2.022 25.707 27.740 -0.019 0.000 1.459 86 C HN 0.617 nan 8.230 nan 0.000 0.544 87 P HA 0.601 nan 4.420 nan 0.000 0.284 87 P C -0.321 176.975 177.300 -0.006 0.000 1.253 87 P CA -0.045 63.053 63.100 -0.004 0.000 0.800 87 P CB 1.205 32.907 31.700 0.003 0.000 0.961 88 c N 2.723 121.309 118.600 -0.022 0.000 3.086 88 c HA 0.631 5.201 4.570 0.000 0.000 0.311 88 c C -0.831 173.230 174.090 -0.048 0.000 1.260 88 c CA -0.403 55.915 56.329 -0.017 0.000 1.426 88 c CB 1.545 44.038 42.510 -0.028 0.000 1.826 88 c HN 0.575 nan 8.230 nan 0.000 0.474 89 L N 3.986 125.186 121.223 -0.039 0.000 2.568 89 L HA 0.563 4.903 4.340 0.000 0.000 0.262 89 L C -1.344 175.472 176.870 -0.090 0.000 0.980 89 L CA 0.081 54.873 54.840 -0.080 0.000 0.882 89 L CB 0.540 42.559 42.059 -0.066 0.000 1.198 89 L HN 0.737 nan 8.230 nan 0.000 0.425 90 N N 2.005 120.602 118.700 -0.170 0.000 2.328 90 N HA 0.724 5.464 4.740 0.000 0.000 0.299 90 N C -0.269 175.075 175.510 -0.276 0.000 1.179 90 N CA -0.048 52.839 53.050 -0.272 0.000 0.793 90 N CB 2.220 40.423 38.487 -0.474 0.000 1.366 90 N HN 0.543 nan 8.380 nan 0.000 0.493 91 T N -2.824 111.570 114.554 -0.267 0.000 3.672 91 T HA 0.170 4.520 4.350 0.000 0.000 0.296 91 T C -0.408 174.188 174.700 -0.173 0.000 0.979 91 T CA -0.565 61.421 62.100 -0.189 0.000 1.013 91 T CB -0.013 68.784 68.868 -0.118 0.000 1.184 91 T HN 0.148 nan 8.240 nan 0.000 0.477 92 E N 1.906 121.959 120.200 -0.245 0.000 2.383 92 E HA 0.344 4.694 4.350 0.000 0.000 0.257 92 E C 1.456 177.990 176.600 -0.109 0.000 1.079 92 E CA 1.038 57.337 56.400 -0.167 0.000 0.934 92 E CB 0.255 29.831 29.700 -0.206 0.000 0.978 92 E HN 0.821 nan 8.360 nan 0.000 0.462 93 G N 3.322 112.061 108.800 -0.103 0.000 2.155 93 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 93 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 93 G C 0.300 175.116 174.900 -0.140 0.000 0.983 93 G CA 0.317 45.330 45.100 -0.145 0.000 0.676 93 G HN 0.502 nan 8.290 nan 0.000 0.528 94 E N 0.257 120.410 120.200 -0.078 0.000 2.299 94 E HA 0.392 4.742 4.350 0.000 0.000 0.272 94 E C 0.029 176.611 176.600 -0.030 0.000 1.043 94 E CA -0.236 56.151 56.400 -0.023 0.000 0.895 94 E CB 0.387 30.062 29.700 -0.041 0.000 1.011 94 E HN 0.184 nan 8.360 nan 0.000 0.432 95 L N 6.323 127.554 121.223 0.012 0.000 2.352 95 L HA 0.456 4.796 4.340 0.000 0.000 0.269 95 L C -2.046 174.771 176.870 -0.089 0.000 1.034 95 L CA -2.249 52.561 54.840 -0.051 0.000 0.806 95 L CB 0.723 42.761 42.059 -0.034 0.000 1.244 95 L HN 0.451 nan 8.230 nan 0.000 0.447 96 P HA -0.035 nan 4.420 nan 0.000 0.270 96 P C 0.961 178.139 177.300 -0.203 0.000 1.227 96 P CA -0.098 62.889 63.100 -0.189 0.000 0.788 96 P CB 0.524 32.111 31.700 -0.190 0.000 0.926 97 V N 1.850 121.741 119.914 -0.039 0.000 2.688 97 V HA -0.240 3.880 4.120 0.000 0.000 0.256 97 V C 1.451 177.579 176.094 0.057 0.000 1.084 97 V CA 1.808 64.121 62.300 0.021 0.000 1.103 97 V CB -1.528 30.325 31.823 0.051 0.000 0.688 97 V HN 0.573 nan 8.190 nan 0.000 0.480 98 Y N -0.640 119.694 120.300 0.056 0.000 2.578 98 Y HA 0.342 4.892 4.550 -0.000 0.000 0.297 98 Y C 1.354 177.296 175.900 0.070 0.000 1.176 98 Y CA -0.161 57.970 58.100 0.053 0.000 1.315 98 Y CB -0.162 38.322 38.460 0.039 0.000 1.031 98 Y HN 0.043 nan 8.280 nan 0.000 0.524 99 R N 1.740 122.140 120.500 -0.166 0.000 2.782 99 R HA 0.217 4.557 4.340 0.000 0.000 0.293 99 R C -2.165 174.146 176.300 0.018 0.000 1.333 99 R CA -2.022 54.040 56.100 -0.063 0.000 1.479 99 R CB 0.140 30.363 30.300 -0.128 0.000 1.306 99 R HN 0.215 nan 8.270 nan 0.000 0.654 100 P HA -0.279 nan 4.420 nan 0.000 0.220 100 P C 1.030 178.412 177.300 0.138 0.000 1.155 100 P CA 1.528 64.737 63.100 0.182 0.000 0.880 100 P CB 0.235 32.070 31.700 0.225 0.000 0.790 101 E N -0.198 119.930 120.200 -0.121 0.000 2.339 101 E HA -0.193 4.157 4.350 0.000 0.000 0.201 101 E C 0.781 177.003 176.600 -0.630 0.000 1.015 101 E CA 1.237 57.356 56.400 -0.468 0.000 0.841 101 E CB -0.916 28.358 29.700 -0.710 0.000 0.754 101 E HN 0.338 nan 8.360 nan 0.000 0.508 102 F N 0.275 120.253 119.950 0.047 0.000 2.772 102 F HA 0.442 4.969 4.527 0.000 0.000 0.316 102 F C 0.599 176.441 175.800 0.069 0.000 1.114 102 F CA -0.456 57.569 58.000 0.041 0.000 1.191 102 F CB 0.668 39.667 39.000 -0.002 0.000 1.065 102 F HN 0.001 nan 8.300 nan 0.000 0.534 103 A N 1.223 124.201 122.820 0.264 0.000 2.289 103 A HA 0.401 4.721 4.320 0.000 0.000 0.298 103 A C 0.732 178.483 177.584 0.280 0.000 1.208 103 A CA -0.431 51.731 52.037 0.207 0.000 0.845 103 A CB -0.128 18.961 19.000 0.148 0.000 1.125 103 A HN 0.563 nan 8.150 nan 0.000 0.517 104 N N 1.083 119.860 118.700 0.129 0.000 2.275 104 N HA 0.041 4.781 4.740 0.000 0.000 0.236 104 N C -0.863 174.616 175.510 -0.052 0.000 1.154 104 N CA -0.368 52.734 53.050 0.087 0.000 0.866 104 N CB 0.541 39.016 38.487 -0.020 0.000 1.093 104 N HN 0.499 nan 8.380 nan 0.000 0.515 105 D N 0.731 121.082 120.400 -0.081 0.000 2.367 105 D HA 0.206 4.846 4.640 0.000 0.000 0.207 105 D C 0.604 176.772 176.300 -0.220 0.000 1.034 105 D CA 0.007 53.923 54.000 -0.140 0.000 0.861 105 D CB 0.931 41.671 40.800 -0.099 0.000 0.943 105 D HN 0.384 nan 8.370 nan 0.000 0.515 106 I N 1.801 122.187 120.570 -0.307 0.000 2.575 106 I HA -0.004 4.166 4.170 0.000 0.000 0.285 106 I C 0.530 176.247 176.117 -0.667 0.000 1.085 106 I CA -0.398 60.565 61.300 -0.561 0.000 1.403 106 I CB 1.271 38.700 38.000 -0.953 0.000 1.409 106 I HN -0.254 nan 8.210 nan 0.000 0.557 107 I N 5.719 125.965 120.570 -0.541 0.000 2.311 107 I HA -0.012 4.158 4.170 0.000 0.000 0.297 107 I C -0.295 175.545 176.117 -0.462 0.000 1.131 107 I CA -0.122 60.945 61.300 -0.389 0.000 1.289 107 I CB -0.616 37.222 38.000 -0.270 0.000 1.446 107 I HN 0.574 nan 8.210 nan 0.000 0.524 108 W N 5.700 126.972 121.300 -0.047 0.000 1.564 108 W HA 0.148 4.808 4.660 0.000 0.000 0.480 108 W C 0.784 177.262 176.519 -0.068 0.000 0.699 108 W CA -0.583 56.757 57.345 -0.008 0.000 1.985 108 W CB 0.355 29.873 29.460 0.096 0.000 1.738 108 W HN 0.558 nan 8.180 nan 0.000 0.218 109 C N 0.782 120.004 119.300 -0.130 0.000 3.183 109 C HA 0.199 4.659 4.460 0.000 0.000 0.285 109 C C 0.737 175.669 174.990 -0.097 0.000 1.313 109 C CA -0.715 58.241 59.018 -0.103 0.000 1.711 109 C CB -1.369 26.275 27.740 -0.160 0.000 2.135 109 C HN 0.227 nan 8.230 nan 0.000 0.651 110 F N 1.504 121.566 119.950 0.187 0.000 2.607 110 F HA 0.392 4.919 4.527 -0.000 0.000 0.374 110 F C 1.612 177.478 175.800 0.111 0.000 1.104 110 F CA 1.837 59.924 58.000 0.146 0.000 1.296 110 F CB -0.231 38.885 39.000 0.195 0.000 1.085 110 F HN 0.423 nan 8.300 nan 0.000 0.584 111 G N 1.014 109.965 108.800 0.251 0.000 2.199 111 G HA2 -0.149 3.811 3.960 0.000 0.000 0.254 111 G HA3 -0.149 3.811 3.960 0.000 0.000 0.254 111 G C 0.345 175.301 174.900 0.094 0.000 0.982 111 G CA -0.186 45.004 45.100 0.150 0.000 0.632 111 G HN 1.100 nan 8.290 nan 0.000 0.529 112 A N 0.194 123.063 122.820 0.081 0.000 2.425 112 A HA 0.591 4.911 4.320 0.000 0.000 0.242 112 A C 0.549 178.153 177.584 0.033 0.000 1.077 112 A CA 0.538 52.600 52.037 0.043 0.000 0.781 112 A CB 0.216 19.230 19.000 0.024 0.000 1.020 112 A HN 0.582 nan 8.150 nan 0.000 0.494 113 E N 0.822 121.031 120.200 0.016 0.000 2.415 113 E HA 0.254 4.604 4.350 0.000 0.000 0.262 113 E C -0.151 176.457 176.600 0.012 0.000 1.038 113 E CA 0.679 57.087 56.400 0.013 0.000 0.921 113 E CB 0.157 29.858 29.700 0.002 0.000 0.950 113 E HN 0.568 nan 8.360 nan 0.000 0.438 114 D N 1.755 122.165 120.400 0.016 0.000 3.059 114 D HA -0.201 4.439 4.640 0.000 0.000 0.220 114 D C -0.677 175.636 176.300 0.021 0.000 1.169 114 D CA 1.253 55.263 54.000 0.016 0.000 0.902 114 D CB -1.043 39.764 40.800 0.011 0.000 1.116 114 D HN 0.686 nan 8.370 nan 0.000 0.417 115 D N -2.492 117.925 120.400 0.028 0.000 2.911 115 D HA -0.210 4.430 4.640 0.000 0.000 0.227 115 D C 0.487 176.798 176.300 0.018 0.000 1.164 115 D CA 1.295 55.315 54.000 0.034 0.000 0.782 115 D CB -1.496 39.327 40.800 0.038 0.000 1.094 115 D HN 0.705 nan 8.370 nan 0.000 0.425 116 A N 0.115 122.941 122.820 0.011 0.000 2.566 116 A HA 0.196 4.516 4.320 0.000 0.000 0.245 116 A C 1.335 178.908 177.584 -0.020 0.000 1.056 116 A CA 0.607 52.645 52.037 0.002 0.000 0.757 116 A CB 0.287 19.288 19.000 0.001 0.000 0.979 116 A HN 0.182 nan 8.150 nan 0.000 0.508 117 M N 2.011 121.596 119.600 -0.026 0.000 2.340 117 M HA 0.083 4.563 4.480 0.000 0.000 0.345 117 M C 0.567 176.845 176.300 -0.036 0.000 1.008 117 M CA 0.335 55.592 55.300 -0.071 0.000 0.987 117 M CB -0.444 32.106 32.600 -0.084 0.000 1.598 117 M HN 0.809 nan 8.290 nan 0.000 0.569 118 T N -1.292 113.269 114.554 0.011 0.000 2.882 118 T HA 0.408 4.758 4.350 0.000 0.000 0.287 118 T C -0.619 174.141 174.700 0.100 0.000 0.992 118 T CA -0.473 61.660 62.100 0.054 0.000 1.076 118 T CB 1.621 70.525 68.868 0.060 0.000 0.961 118 T HN 0.165 nan 8.240 nan 0.000 0.490 119 Y N 2.113 122.423 120.300 0.016 0.000 2.335 119 Y HA 0.332 4.882 4.550 -0.000 0.000 0.331 119 Y C 0.935 176.902 175.900 0.112 0.000 1.094 119 Y CA -0.270 57.852 58.100 0.036 0.000 1.253 119 Y CB 0.902 39.357 38.460 -0.009 0.000 1.203 119 Y HN 0.999 nan 8.280 nan 0.000 0.508 120 H N 3.806 122.381 119.070 -0.825 0.000 2.326 120 H HA 0.302 4.858 4.556 0.000 0.000 0.272 120 H C -0.342 174.474 175.328 -0.853 0.000 0.949 120 H CA 0.848 56.555 56.048 -0.568 0.000 1.175 120 H CB 0.455 30.070 29.762 -0.245 0.000 1.462 120 H HN 0.725 nan 8.280 nan 0.000 0.514 121 C N -1.372 117.315 119.300 -1.023 0.000 3.259 121 C HA 0.740 5.200 4.460 0.000 0.000 0.344 121 C C -0.936 173.948 174.990 -0.177 0.000 1.401 121 C CA -0.600 58.063 59.018 -0.591 0.000 1.219 121 C CB 1.394 28.912 27.740 -0.369 0.000 1.521 121 C HN 0.421 nan 8.230 nan 0.000 0.455 122 T N 1.700 116.305 114.554 0.085 0.000 2.876 122 T HA 0.691 5.041 4.350 0.000 0.000 0.289 122 T C -0.114 174.676 174.700 0.150 0.000 1.014 122 T CA -0.329 61.888 62.100 0.195 0.000 0.986 122 T CB 1.276 70.326 68.868 0.303 0.000 1.021 122 T HN 0.991 nan 8.240 nan 0.000 0.458 123 I N -0.883 119.778 120.570 0.152 0.000 2.783 123 I HA 0.763 4.933 4.170 0.000 0.000 0.312 123 I C -0.208 175.996 176.117 0.145 0.000 0.988 123 I CA -0.740 60.632 61.300 0.121 0.000 1.182 123 I CB 1.748 39.782 38.000 0.057 0.000 1.368 123 I HN 0.432 nan 8.210 nan 0.000 0.511 124 S N 3.546 119.303 115.700 0.096 0.000 2.139 124 S HA 0.371 4.841 4.470 0.000 0.000 0.183 124 S C -2.438 172.065 174.600 -0.162 0.000 1.473 124 S CA -0.907 57.271 58.200 -0.036 0.000 1.263 124 S CB -0.065 63.217 63.200 0.136 0.000 1.170 124 S HN 0.575 nan 8.310 nan 0.000 0.430 125 P HA 0.375 nan 4.420 nan 0.000 0.282 125 P C -0.531 176.670 177.300 -0.164 0.000 1.249 125 P CA -0.472 62.549 63.100 -0.132 0.000 0.806 125 P CB 1.028 32.678 31.700 -0.083 0.000 0.984 126 I N 2.671 123.172 120.570 -0.116 0.000 2.395 126 I HA 0.068 4.238 4.170 0.000 0.000 0.289 126 I C 1.502 177.612 176.117 -0.011 0.000 1.023 126 I CA -0.415 60.852 61.300 -0.055 0.000 1.350 126 I CB 1.542 39.528 38.000 -0.023 0.000 1.409 126 I HN 0.189 nan 8.210 nan 0.000 0.507 127 V N 2.202 122.121 119.914 0.008 0.000 3.477 127 V HA 0.703 4.823 4.120 0.000 0.000 0.297 127 V C 0.458 176.578 176.094 0.044 0.000 1.433 127 V CA 0.224 62.529 62.300 0.009 0.000 1.052 127 V CB -0.234 31.573 31.823 -0.025 0.000 0.895 127 V HN 0.952 nan 8.190 nan 0.000 0.438 128 G N -0.251 108.610 108.800 0.101 0.000 2.336 128 G HA2 0.250 4.210 3.960 0.000 0.000 0.300 128 G HA3 0.250 4.210 3.960 0.000 0.000 0.300 128 G C -1.514 173.465 174.900 0.132 0.000 1.375 128 G CA -0.973 44.189 45.100 0.104 0.000 0.885 128 G HN 0.169 nan 8.290 nan 0.000 0.599 129 K N -0.280 120.143 120.400 0.038 0.000 2.118 129 K HA 0.735 5.055 4.320 0.000 0.000 0.264 129 K C 0.508 177.074 176.600 -0.056 0.000 1.000 129 K CA 0.233 56.455 56.287 -0.109 0.000 0.929 129 K CB 1.591 33.986 32.500 -0.175 0.000 1.021 129 K HN 0.861 nan 8.250 nan 0.000 0.463 130 A N 1.232 124.004 122.820 -0.080 0.000 2.793 130 A HA 0.624 4.944 4.320 0.000 0.000 0.236 130 A C -0.535 177.031 177.584 -0.031 0.000 1.242 130 A CA -0.535 51.493 52.037 -0.015 0.000 0.885 130 A CB 0.901 19.925 19.000 0.039 0.000 1.436 130 A HN 0.634 nan 8.150 nan 0.000 0.483 131 S N 0.000 115.698 115.700 -0.004 0.000 2.498 131 S HA 0.000 4.470 4.470 0.000 0.000 0.327 131 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 131 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 131 S HN 0.000 nan 8.310 nan 0.000 0.517