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 2zjq_1_P DATA FIRST_RESID 8 DATA SEQUENCE FRNKKQRKQQ VKLRKPGFAV AKYVRMSPRK VRLVVDVIRG KSVQDAEDLL DATA SEQUENCE RFIPRSASEP VAKVLNSAKA NALHNDEMLE DRLFVKEAYV DAGPTLKRLI DATA SEQUENCE PRARGSANII KKRTSHITII VAEKGNK 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 8 F HA 0.000 nan 4.527 nan 0.000 0.279 8 F C 0.000 175.798 175.800 -0.003 0.000 0.967 8 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 8 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 9 R N 0.776 121.185 120.500 -0.151 0.000 2.418 9 R HA -0.145 4.195 4.340 -0.000 0.000 0.061 9 R C -1.511 174.405 176.300 -0.640 0.000 0.916 9 R CA 1.285 57.246 56.100 -0.233 0.000 1.698 9 R CB -2.187 28.008 30.300 -0.175 0.000 0.504 9 R HN 1.313 nan 8.270 nan 0.000 0.694 10 N N 0.605 118.914 118.700 -0.651 0.000 4.937 10 N HA 0.102 4.842 4.740 -0.000 0.000 0.165 10 N C 0.071 175.382 175.510 -0.331 0.000 1.017 10 N CA 0.412 53.126 53.050 -0.559 0.000 1.167 10 N CB 0.719 39.043 38.487 -0.271 0.000 1.558 10 N HN 0.398 nan 8.380 nan 0.000 0.908 11 K N 1.443 121.671 120.400 -0.286 0.000 2.152 11 K HA -0.418 3.902 4.320 -0.000 0.000 0.206 11 K C 1.380 177.902 176.600 -0.130 0.000 0.754 11 K CA 2.905 59.092 56.287 -0.166 0.000 1.053 11 K CB -0.560 31.876 32.500 -0.108 0.000 0.869 11 K HN 0.787 nan 8.250 nan 0.000 0.660 12 K N 0.618 120.957 120.400 -0.102 0.000 2.137 12 K HA -0.355 3.965 4.320 -0.000 0.000 0.216 12 K C 2.192 178.746 176.600 -0.077 0.000 1.052 12 K CA 2.405 58.647 56.287 -0.076 0.000 0.939 12 K CB -0.102 32.359 32.500 -0.064 0.000 0.724 12 K HN 0.293 nan 8.250 nan 0.000 0.465 13 Q N 0.063 119.803 119.800 -0.101 0.000 1.990 13 Q HA -0.166 4.174 4.340 -0.000 0.000 0.200 13 Q C 2.335 178.288 176.000 -0.080 0.000 0.980 13 Q CA 1.464 57.215 55.803 -0.087 0.000 0.832 13 Q CB -0.490 28.185 28.738 -0.105 0.000 0.897 13 Q HN 0.440 nan 8.270 nan 0.000 0.427 14 R N 1.383 121.820 120.500 -0.105 0.000 2.112 14 R HA -0.192 4.148 4.340 -0.000 0.000 0.242 14 R C 2.109 178.374 176.300 -0.057 0.000 1.137 14 R CA 1.902 57.954 56.100 -0.080 0.000 0.944 14 R CB -0.068 30.174 30.300 -0.096 0.000 0.857 14 R HN 0.160 nan 8.270 nan 0.000 0.435 15 K N -0.095 120.269 120.400 -0.059 0.000 2.293 15 K HA -0.240 4.080 4.320 -0.000 0.000 0.204 15 K C 2.158 178.736 176.600 -0.037 0.000 1.045 15 K CA 2.159 58.418 56.287 -0.045 0.000 0.933 15 K CB -0.048 32.425 32.500 -0.045 0.000 0.736 15 K HN 0.555 nan 8.250 nan 0.000 0.463 16 Q N 0.261 120.039 119.800 -0.037 0.000 2.200 16 Q HA -0.111 4.229 4.340 -0.000 0.000 0.197 16 Q C 2.084 178.069 176.000 -0.024 0.000 0.953 16 Q CA 0.616 56.402 55.803 -0.029 0.000 0.851 16 Q CB -0.192 28.528 28.738 -0.029 0.000 0.938 16 Q HN 0.401 nan 8.270 nan 0.000 0.488 17 Q N 0.833 120.616 119.800 -0.027 0.000 2.234 17 Q HA -0.032 4.308 4.340 -0.000 0.000 0.206 17 Q C 0.459 176.449 176.000 -0.017 0.000 0.980 17 Q CA 0.844 56.635 55.803 -0.020 0.000 0.869 17 Q CB -0.104 28.622 28.738 -0.020 0.000 0.912 17 Q HN 0.085 nan 8.270 nan 0.000 0.436 18 V N 0.427 120.328 119.914 -0.021 0.000 2.994 18 V HA 0.223 4.343 4.120 -0.000 0.000 0.318 18 V C 0.500 176.581 176.094 -0.021 0.000 1.085 18 V CA -0.762 61.526 62.300 -0.019 0.000 0.998 18 V CB 1.834 33.644 31.823 -0.021 0.000 1.063 18 V HN 0.128 nan 8.190 nan 0.000 0.447 19 K N 0.709 121.097 120.400 -0.020 0.000 2.436 19 K HA 0.344 4.664 4.320 -0.000 0.000 0.198 19 K C -0.553 176.029 176.600 -0.029 0.000 1.174 19 K CA -0.210 56.064 56.287 -0.021 0.000 0.951 19 K CB 0.540 33.031 32.500 -0.015 0.000 1.040 19 K HN 0.418 nan 8.250 nan 0.000 0.536 20 L N 1.622 122.827 121.223 -0.030 0.000 2.768 20 L HA -0.182 4.158 4.340 -0.000 0.000 0.566 20 L C -1.450 175.390 176.870 -0.050 0.000 1.001 20 L CA 1.048 55.863 54.840 -0.041 0.000 1.287 20 L CB -0.304 41.726 42.059 -0.048 0.000 1.674 20 L HN 0.262 nan 8.230 nan 0.000 0.827 21 R N 4.054 124.524 120.500 -0.050 0.000 2.912 21 R HA 0.743 5.083 4.340 -0.000 0.000 0.262 21 R C -0.799 175.451 176.300 -0.082 0.000 1.057 21 R CA -1.141 54.926 56.100 -0.055 0.000 0.981 21 R CB 1.683 31.970 30.300 -0.023 0.000 1.201 21 R HN 0.469 nan 8.270 nan 0.000 0.484 22 K N 1.886 122.228 120.400 -0.098 0.000 2.464 22 K HA 0.337 4.657 4.320 -0.000 0.000 0.252 22 K C -2.593 174.014 176.600 0.012 0.000 1.000 22 K CA -1.794 54.416 56.287 -0.130 0.000 0.951 22 K CB 1.629 33.882 32.500 -0.412 0.000 1.183 22 K HN 0.203 nan 8.250 nan 0.000 0.445 23 P HA 0.048 nan 4.420 nan 0.000 0.276 23 P C 0.466 177.823 177.300 0.096 0.000 1.235 23 P CA 0.137 63.273 63.100 0.059 0.000 0.772 23 P CB 0.816 32.540 31.700 0.040 0.000 0.871 24 G N 2.319 111.171 108.800 0.088 0.000 2.395 24 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.300 24 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.300 24 G C -0.391 174.576 174.900 0.111 0.000 0.998 24 G CA -0.160 44.981 45.100 0.069 0.000 1.046 24 G HN 0.500 nan 8.290 nan 0.000 0.513 25 F N 0.478 120.408 119.950 -0.033 0.000 2.546 25 F HA 0.799 5.326 4.527 -0.000 0.000 0.320 25 F C -0.047 175.723 175.800 -0.050 0.000 1.076 25 F CA -0.289 57.685 58.000 -0.043 0.000 0.928 25 F CB 2.057 41.041 39.000 -0.027 0.000 1.189 25 F HN 0.734 nan 8.300 nan 0.000 0.465 26 A N 4.052 126.345 122.820 -0.878 0.000 2.594 26 A HA 0.677 4.997 4.320 -0.000 0.000 0.296 26 A C -2.238 174.838 177.584 -0.847 0.000 1.061 26 A CA -0.542 51.133 52.037 -0.604 0.000 0.689 26 A CB 1.447 20.275 19.000 -0.287 0.000 1.280 26 A HN 1.357 nan 8.150 nan 0.000 0.406 27 V N 0.986 120.591 119.914 -0.514 0.000 2.777 27 V HA 0.793 4.913 4.120 -0.000 0.000 0.306 27 V C -0.470 175.509 176.094 -0.192 0.000 1.112 27 V CA 0.199 62.267 62.300 -0.388 0.000 0.917 27 V CB 1.714 33.345 31.823 -0.319 0.000 1.018 27 V HN 2.177 nan 8.190 nan 0.000 0.426 28 A N 6.639 129.371 122.820 -0.147 0.000 2.249 28 A HA 0.727 5.047 4.320 -0.000 0.000 0.314 28 A C -0.192 177.376 177.584 -0.027 0.000 1.290 28 A CA -0.552 51.443 52.037 -0.069 0.000 0.893 28 A CB 0.484 19.454 19.000 -0.051 0.000 1.165 28 A HN 0.806 nan 8.150 nan 0.000 0.530 29 K N 1.432 121.811 120.400 -0.036 0.000 2.123 29 K HA 0.452 4.772 4.320 -0.000 0.000 0.259 29 K C -1.009 175.670 176.600 0.131 0.000 0.960 29 K CA -0.612 55.636 56.287 -0.067 0.000 0.872 29 K CB 0.879 33.091 32.500 -0.481 0.000 1.079 29 K HN 0.622 nan 8.250 nan 0.000 0.440 30 Y N -1.563 118.953 120.300 0.360 0.000 4.272 30 Y HA -0.219 4.331 4.550 -0.000 0.000 0.232 30 Y C -0.094 175.834 175.900 0.047 0.000 1.149 30 Y CA -0.223 57.958 58.100 0.135 0.000 1.961 30 Y CB -2.507 36.022 38.460 0.115 0.000 1.611 30 Y HN 0.245 nan 8.280 nan 0.000 0.682 31 V N 1.778 121.776 119.914 0.140 0.000 2.425 31 V HA -0.011 4.109 4.120 -0.000 0.000 0.276 31 V C 1.421 177.543 176.094 0.046 0.000 1.017 31 V CA -0.449 61.895 62.300 0.074 0.000 1.062 31 V CB 0.761 32.604 31.823 0.034 0.000 0.997 31 V HN 0.208 nan 8.190 nan 0.000 0.476 32 R N 6.320 126.847 120.500 0.045 0.000 3.097 32 R HA 0.224 4.564 4.340 -0.000 0.000 0.212 32 R C -0.495 175.811 176.300 0.010 0.000 1.651 32 R CA 0.599 56.714 56.100 0.025 0.000 1.134 32 R CB -0.684 29.627 30.300 0.019 0.000 1.241 32 R HN 0.708 nan 8.270 nan 0.000 0.640 33 M N -0.214 119.387 119.600 0.003 0.000 2.490 33 M HA 0.034 4.514 4.480 -0.000 0.000 0.286 33 M C -0.271 176.024 176.300 -0.009 0.000 1.185 33 M CA -0.610 54.688 55.300 -0.003 0.000 0.912 33 M CB 2.234 34.832 32.600 -0.003 0.000 1.744 33 M HN 0.115 nan 8.290 nan 0.000 0.494 34 S N 2.054 117.750 115.700 -0.007 0.000 2.537 34 S HA 0.167 4.637 4.470 -0.000 0.000 0.286 34 S C -1.889 172.706 174.600 -0.010 0.000 1.299 34 S CA -0.677 57.517 58.200 -0.009 0.000 1.067 34 S CB 0.556 63.753 63.200 -0.005 0.000 0.864 34 S HN 0.402 nan 8.310 nan 0.000 0.494 35 P HA -0.126 nan 4.420 nan 0.000 0.216 35 P C 1.554 178.855 177.300 0.002 0.000 1.150 35 P CA 0.988 64.084 63.100 -0.008 0.000 0.843 35 P CB 0.038 31.733 31.700 -0.008 0.000 0.787 36 R N 0.438 120.939 120.500 0.001 0.000 2.105 36 R HA -0.206 4.134 4.340 -0.000 0.000 0.239 36 R C 2.202 178.505 176.300 0.005 0.000 1.135 36 R CA 1.791 57.893 56.100 0.005 0.000 0.967 36 R CB -0.327 29.975 30.300 0.003 0.000 0.861 36 R HN 0.124 nan 8.270 nan 0.000 0.442 37 K N 0.110 120.511 120.400 0.002 0.000 1.967 37 K HA -0.109 4.211 4.320 -0.000 0.000 0.212 37 K C 1.896 178.497 176.600 0.002 0.000 1.044 37 K CA 1.844 58.132 56.287 0.002 0.000 0.942 37 K CB -0.300 32.200 32.500 -0.000 0.000 0.726 37 K HN 0.039 nan 8.250 nan 0.000 0.440 38 V N 1.756 121.670 119.914 -0.000 0.000 2.277 38 V HA -0.319 3.801 4.120 -0.000 0.000 0.253 38 V C 2.545 178.640 176.094 0.001 0.000 1.067 38 V CA 2.394 64.693 62.300 -0.003 0.000 1.047 38 V CB -0.783 31.035 31.823 -0.007 0.000 0.649 38 V HN 0.381 nan 8.190 nan 0.000 0.447 39 R N -0.264 120.241 120.500 0.008 0.000 2.133 39 R HA -0.158 4.182 4.340 -0.000 0.000 0.247 39 R C 2.143 178.451 176.300 0.013 0.000 1.151 39 R CA 1.492 57.602 56.100 0.016 0.000 0.971 39 R CB -0.871 29.443 30.300 0.024 0.000 0.866 39 R HN 0.489 nan 8.270 nan 0.000 0.447 40 L N -0.509 120.720 121.223 0.010 0.000 2.013 40 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 40 L C 2.122 178.998 176.870 0.010 0.000 1.073 40 L CA 1.443 56.289 54.840 0.010 0.000 0.753 40 L CB -0.639 41.425 42.059 0.009 0.000 0.890 40 L HN 0.060 nan 8.230 nan 0.000 0.432 41 V N -1.052 118.866 119.914 0.006 0.000 2.221 41 V HA -0.243 3.877 4.120 -0.000 0.000 0.242 41 V C 2.361 178.456 176.094 0.001 0.000 1.041 41 V CA 1.592 63.895 62.300 0.005 0.000 0.995 41 V CB -0.466 31.357 31.823 0.000 0.000 0.635 41 V HN 0.157 nan 8.190 nan 0.000 0.448 42 V N 0.657 120.566 119.914 -0.008 0.000 2.357 42 V HA -0.371 3.749 4.120 -0.000 0.000 0.257 42 V C 2.274 178.366 176.094 -0.003 0.000 1.082 42 V CA 2.399 64.689 62.300 -0.016 0.000 1.078 42 V CB -0.890 30.918 31.823 -0.025 0.000 0.663 42 V HN 0.599 nan 8.190 nan 0.000 0.455 43 D N -0.161 120.244 120.400 0.008 0.000 2.221 43 D HA -0.128 4.512 4.640 -0.000 0.000 0.204 43 D C 2.031 178.340 176.300 0.015 0.000 0.982 43 D CA 1.713 55.722 54.000 0.015 0.000 0.857 43 D CB -0.175 40.636 40.800 0.018 0.000 0.934 43 D HN 0.584 nan 8.370 nan 0.000 0.475 44 V N -1.717 118.205 119.914 0.012 0.000 2.878 44 V HA 0.042 4.162 4.120 -0.000 0.000 0.250 44 V C 2.235 178.337 176.094 0.014 0.000 1.075 44 V CA 0.529 62.838 62.300 0.014 0.000 1.096 44 V CB -0.408 31.424 31.823 0.015 0.000 0.724 44 V HN 0.058 nan 8.190 nan 0.000 0.467 45 I N 0.094 120.669 120.570 0.008 0.000 2.500 45 I HA 0.018 4.188 4.170 -0.000 0.000 0.252 45 I C 1.698 177.817 176.117 0.004 0.000 1.142 45 I CA 0.260 61.563 61.300 0.004 0.000 1.451 45 I CB -0.030 37.964 38.000 -0.009 0.000 1.093 45 I HN 0.248 nan 8.210 nan 0.000 0.430 46 R N 1.594 122.096 120.500 0.002 0.000 2.494 46 R HA 0.036 4.376 4.340 -0.000 0.000 0.291 46 R C 0.594 176.912 176.300 0.031 0.000 0.953 46 R CA 1.137 57.240 56.100 0.005 0.000 1.098 46 R CB -0.095 30.216 30.300 0.017 0.000 0.911 46 R HN 0.410 nan 8.270 nan 0.000 0.407 47 G N 3.985 112.806 108.800 0.034 0.000 2.326 47 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.286 47 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.286 47 G C -0.664 174.346 174.900 0.183 0.000 1.096 47 G CA 0.519 45.690 45.100 0.117 0.000 1.003 47 G HN 0.797 nan 8.290 nan 0.000 0.503 48 K N -2.354 118.159 120.400 0.189 0.000 2.614 48 K HA 0.691 5.011 4.320 -0.000 0.000 0.293 48 K C 0.052 176.766 176.600 0.189 0.000 1.045 48 K CA -0.350 56.047 56.287 0.183 0.000 0.880 48 K CB 0.269 32.824 32.500 0.092 0.000 1.552 48 K HN 0.837 nan 8.250 nan 0.000 0.404 49 S N 0.580 116.356 115.700 0.126 0.000 2.737 49 S HA -0.057 4.413 4.470 -0.000 0.000 0.315 49 S C 1.132 175.785 174.600 0.088 0.000 1.236 49 S CA -0.009 58.254 58.200 0.104 0.000 1.093 49 S CB 0.119 63.350 63.200 0.052 0.000 0.832 49 S HN 0.548 nan 8.310 nan 0.000 0.507 50 V N 5.570 125.543 119.914 0.099 0.000 2.660 50 V HA -0.220 3.900 4.120 -0.000 0.000 0.257 50 V C 2.184 178.301 176.094 0.039 0.000 1.088 50 V CA 2.562 64.895 62.300 0.055 0.000 1.106 50 V CB -0.707 31.144 31.823 0.047 0.000 0.686 50 V HN 1.025 nan 8.190 nan 0.000 0.481 51 Q N -0.490 119.335 119.800 0.042 0.000 2.030 51 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 51 Q C 2.016 178.031 176.000 0.025 0.000 0.986 51 Q CA 2.212 58.033 55.803 0.030 0.000 0.843 51 Q CB -0.319 28.434 28.738 0.025 0.000 0.904 51 Q HN 0.642 nan 8.270 nan 0.000 0.420 52 D N 0.612 121.027 120.400 0.025 0.000 2.103 52 D HA -0.188 4.452 4.640 -0.000 0.000 0.190 52 D C 1.839 178.152 176.300 0.021 0.000 0.997 52 D CA 1.556 55.566 54.000 0.017 0.000 0.833 52 D CB -0.557 40.253 40.800 0.018 0.000 0.961 52 D HN 0.298 nan 8.370 nan 0.000 0.447 53 A N 1.130 123.964 122.820 0.024 0.000 1.915 53 A HA -0.333 3.987 4.320 -0.000 0.000 0.220 53 A C 2.064 179.662 177.584 0.023 0.000 1.198 53 A CA 2.251 54.298 52.037 0.018 0.000 0.647 53 A CB -0.815 18.189 19.000 0.007 0.000 0.825 53 A HN 0.304 nan 8.150 nan 0.000 0.456 54 E N -0.413 119.802 120.200 0.025 0.000 2.049 54 E HA -0.234 4.116 4.350 -0.000 0.000 0.198 54 E C 1.720 178.356 176.600 0.059 0.000 1.007 54 E CA 1.403 57.823 56.400 0.033 0.000 0.809 54 E CB -0.358 29.360 29.700 0.030 0.000 0.749 54 E HN 0.650 nan 8.360 nan 0.000 0.450 55 D N 0.885 121.318 120.400 0.055 0.000 2.104 55 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 55 D C 2.205 178.565 176.300 0.100 0.000 0.994 55 D CA 0.813 54.855 54.000 0.071 0.000 0.830 55 D CB -0.497 40.306 40.800 0.005 0.000 0.959 55 D HN 0.152 nan 8.370 nan 0.000 0.452 56 L N 0.377 121.633 121.223 0.054 0.000 1.970 56 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 56 L C 2.699 179.645 176.870 0.128 0.000 1.071 56 L CA 0.898 55.775 54.840 0.063 0.000 0.751 56 L CB -0.542 41.537 42.059 0.033 0.000 0.889 56 L HN 0.057 nan 8.230 nan 0.000 0.432 57 L N -0.624 120.655 121.223 0.093 0.000 1.963 57 L HA -0.328 4.012 4.340 -0.000 0.000 0.220 57 L C 2.825 179.757 176.870 0.103 0.000 1.076 57 L CA 1.567 56.454 54.840 0.078 0.000 0.772 57 L CB -0.696 41.387 42.059 0.041 0.000 0.892 57 L HN 0.307 nan 8.230 nan 0.000 0.435 58 R N -0.793 119.783 120.500 0.127 0.000 2.198 58 R HA -0.247 4.093 4.340 -0.000 0.000 0.258 58 R C 2.112 178.388 176.300 -0.040 0.000 1.173 58 R CA 2.060 58.197 56.100 0.061 0.000 0.991 58 R CB -0.164 30.210 30.300 0.124 0.000 0.879 58 R HN 0.233 nan 8.270 nan 0.000 0.460 59 F N -0.024 119.924 119.950 -0.004 0.000 2.343 59 F HA 0.211 4.738 4.527 -0.000 0.000 0.286 59 F C 1.169 176.968 175.800 -0.003 0.000 1.057 59 F CA -0.270 57.728 58.000 -0.003 0.000 1.365 59 F CB -0.255 38.744 39.000 -0.001 0.000 1.114 59 F HN -0.176 nan 8.300 nan 0.000 0.545 60 I N 2.894 123.574 120.570 0.184 0.000 3.163 60 I HA -0.203 3.967 4.170 -0.000 0.000 0.332 60 I C -1.391 174.757 176.117 0.051 0.000 1.205 60 I CA -0.432 60.925 61.300 0.094 0.000 1.473 60 I CB 0.242 38.280 38.000 0.063 0.000 1.300 60 I HN 0.011 nan 8.210 nan 0.000 0.532 61 P HA -0.071 nan 4.420 nan 0.000 0.219 61 P C 0.011 177.315 177.300 0.006 0.000 1.150 61 P CA 0.834 63.944 63.100 0.016 0.000 0.814 61 P CB 0.140 31.852 31.700 0.020 0.000 0.787 62 R N 0.582 121.088 120.500 0.010 0.000 2.538 62 R HA 0.025 4.365 4.340 -0.000 0.000 0.282 62 R C 1.397 177.696 176.300 -0.001 0.000 1.009 62 R CA 0.595 56.697 56.100 0.005 0.000 1.063 62 R CB -0.371 29.933 30.300 0.007 0.000 0.945 62 R HN 0.231 nan 8.270 nan 0.000 0.414 63 S N 1.312 117.009 115.700 -0.004 0.000 2.603 63 S HA -0.065 4.405 4.470 -0.000 0.000 0.229 63 S C 1.521 176.117 174.600 -0.007 0.000 0.972 63 S CA 0.574 58.769 58.200 -0.007 0.000 0.935 63 S CB 0.119 63.315 63.200 -0.008 0.000 0.769 63 S HN 0.636 nan 8.310 nan 0.000 0.536 64 A N 1.142 123.959 122.820 -0.005 0.000 2.167 64 A HA 0.219 4.539 4.320 -0.000 0.000 0.214 64 A C 2.260 179.838 177.584 -0.009 0.000 1.151 64 A CA 0.848 52.882 52.037 -0.007 0.000 0.735 64 A CB -0.706 18.291 19.000 -0.005 0.000 0.802 64 A HN 0.524 nan 8.150 nan 0.000 0.467 65 S N -0.277 115.420 115.700 -0.006 0.000 2.348 65 S HA -0.176 4.294 4.470 -0.000 0.000 0.221 65 S C 1.906 176.500 174.600 -0.011 0.000 1.033 65 S CA 1.408 59.605 58.200 -0.005 0.000 1.010 65 S CB -0.272 62.930 63.200 0.002 0.000 0.891 65 S HN 0.764 nan 8.310 nan 0.000 0.442 66 E N 1.146 121.338 120.200 -0.014 0.000 2.026 66 E HA -0.182 4.168 4.350 -0.000 0.000 0.206 66 E C -0.841 175.747 176.600 -0.019 0.000 1.028 66 E CA 1.692 58.081 56.400 -0.017 0.000 0.845 66 E CB -0.896 28.794 29.700 -0.017 0.000 0.772 66 E HN 0.262 nan 8.360 nan 0.000 0.462 67 P HA -0.221 nan 4.420 nan 0.000 0.214 67 P C 1.443 178.722 177.300 -0.036 0.000 1.172 67 P CA 1.853 64.939 63.100 -0.024 0.000 0.925 67 P CB -0.085 31.604 31.700 -0.018 0.000 0.793 68 V N -0.949 118.943 119.914 -0.036 0.000 2.876 68 V HA -0.302 3.818 4.120 -0.000 0.000 0.265 68 V C 2.113 178.178 176.094 -0.048 0.000 1.135 68 V CA 1.992 64.262 62.300 -0.049 0.000 1.152 68 V CB -1.887 29.912 31.823 -0.040 0.000 0.727 68 V HN 0.161 nan 8.190 nan 0.000 0.511 69 A N 0.008 122.807 122.820 -0.035 0.000 1.865 69 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 69 A C 2.172 179.732 177.584 -0.039 0.000 1.315 69 A CA 1.185 53.204 52.037 -0.030 0.000 0.605 69 A CB -0.531 18.458 19.000 -0.018 0.000 0.984 69 A HN 0.384 nan 8.150 nan 0.000 0.470 70 K N -0.321 120.058 120.400 -0.035 0.000 2.277 70 K HA -0.206 4.114 4.320 -0.000 0.000 0.206 70 K C 1.662 178.228 176.600 -0.056 0.000 1.044 70 K CA 1.696 57.960 56.287 -0.038 0.000 0.932 70 K CB -0.478 32.002 32.500 -0.032 0.000 0.726 70 K HN 0.352 nan 8.250 nan 0.000 0.473 71 V N 0.305 120.175 119.914 -0.073 0.000 2.599 71 V HA -0.138 3.982 4.120 -0.000 0.000 0.245 71 V C 1.929 177.955 176.094 -0.113 0.000 1.046 71 V CA 0.866 63.101 62.300 -0.109 0.000 1.065 71 V CB -0.212 31.527 31.823 -0.141 0.000 0.703 71 V HN 0.202 nan 8.190 nan 0.000 0.464 72 L N 1.016 122.184 121.223 -0.091 0.000 2.093 72 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 72 L C 1.695 178.529 176.870 -0.059 0.000 1.085 72 L CA 1.744 56.535 54.840 -0.081 0.000 0.755 72 L CB -0.747 41.276 42.059 -0.061 0.000 0.904 72 L HN 0.373 nan 8.230 nan 0.000 0.435 73 N N -1.570 117.103 118.700 -0.045 0.000 2.509 73 N HA -0.011 4.729 4.740 -0.000 0.000 0.239 73 N C 0.874 176.362 175.510 -0.037 0.000 1.215 73 N CA 0.652 53.683 53.050 -0.031 0.000 0.882 73 N CB 0.069 38.544 38.487 -0.021 0.000 1.189 73 N HN 0.292 nan 8.380 nan 0.000 0.490 74 S N -1.958 113.711 115.700 -0.052 0.000 2.699 74 S HA 0.282 4.752 4.470 -0.000 0.000 0.277 74 S C 1.458 176.023 174.600 -0.057 0.000 1.062 74 S CA 0.309 58.477 58.200 -0.053 0.000 1.116 74 S CB -0.368 62.793 63.200 -0.065 0.000 0.977 74 S HN 0.327 nan 8.310 nan 0.000 0.498 75 A N 1.608 124.378 122.820 -0.083 0.000 2.172 75 A HA 0.093 4.413 4.320 -0.000 0.000 0.216 75 A C 1.829 179.389 177.584 -0.040 0.000 1.154 75 A CA 1.463 53.447 52.037 -0.089 0.000 0.701 75 A CB -0.324 18.592 19.000 -0.140 0.000 0.789 75 A HN 0.521 nan 8.150 nan 0.000 0.465 76 K N -0.512 119.870 120.400 -0.030 0.000 2.102 76 K HA 0.203 4.523 4.320 -0.000 0.000 0.206 76 K C 2.093 178.700 176.600 0.011 0.000 1.031 76 K CA 0.784 57.068 56.287 -0.005 0.000 0.962 76 K CB -0.331 32.166 32.500 -0.005 0.000 0.811 76 K HN 0.216 nan 8.250 nan 0.000 0.453 77 A N 1.535 124.357 122.820 0.003 0.000 2.148 77 A HA -0.226 4.094 4.320 -0.000 0.000 0.222 77 A C 1.474 179.076 177.584 0.031 0.000 1.161 77 A CA 2.021 54.066 52.037 0.013 0.000 0.662 77 A CB -0.821 18.170 19.000 -0.014 0.000 0.799 77 A HN 0.585 nan 8.150 nan 0.000 0.466 78 N N -0.807 117.909 118.700 0.026 0.000 2.436 78 N HA 0.137 4.877 4.740 -0.000 0.000 0.178 78 N C 1.980 177.532 175.510 0.071 0.000 1.026 78 N CA 0.621 53.702 53.050 0.052 0.000 0.880 78 N CB -0.162 38.352 38.487 0.044 0.000 1.061 78 N HN 0.425 nan 8.380 nan 0.000 0.434 79 A N 1.519 124.369 122.820 0.051 0.000 2.032 79 A HA -0.130 4.190 4.320 -0.000 0.000 0.221 79 A C 1.907 179.526 177.584 0.058 0.000 1.165 79 A CA 1.231 53.298 52.037 0.050 0.000 0.645 79 A CB -0.488 18.533 19.000 0.035 0.000 0.807 79 A HN 0.147 nan 8.150 nan 0.000 0.453 80 L N -3.088 118.176 121.223 0.068 0.000 2.255 80 L HA 0.106 4.446 4.340 -0.000 0.000 0.196 80 L C 2.245 179.174 176.870 0.098 0.000 1.202 80 L CA 0.805 55.688 54.840 0.071 0.000 0.819 80 L CB -1.353 40.746 42.059 0.067 0.000 1.006 80 L HN 0.502 nan 8.230 nan 0.000 0.480 81 H N 1.310 120.387 119.070 0.013 0.000 2.907 81 H HA -0.264 4.292 4.556 -0.000 0.000 0.283 81 H C 1.831 177.168 175.328 0.014 0.000 1.035 81 H CA 2.602 58.657 56.048 0.012 0.000 1.141 81 H CB -0.122 29.646 29.762 0.011 0.000 1.632 81 H HN 0.262 nan 8.280 nan 0.000 0.861 82 N N 0.562 119.452 118.700 0.317 0.000 2.580 82 N HA -0.125 4.615 4.740 -0.000 0.000 0.193 82 N C 0.168 175.729 175.510 0.085 0.000 1.075 82 N CA 1.519 54.679 53.050 0.183 0.000 0.921 82 N CB -0.032 38.551 38.487 0.159 0.000 0.950 82 N HN 0.558 nan 8.380 nan 0.000 0.449 83 D N -0.454 119.988 120.400 0.069 0.000 2.525 83 D HA 0.031 4.670 4.640 -0.000 0.000 0.231 83 D C -0.301 176.017 176.300 0.030 0.000 1.216 83 D CA -0.059 53.968 54.000 0.046 0.000 0.813 83 D CB 0.401 41.232 40.800 0.052 0.000 1.108 83 D HN 0.171 nan 8.370 nan 0.000 0.524 84 E N 0.713 120.926 120.200 0.021 0.000 2.297 84 E HA -0.213 4.137 4.350 -0.000 0.000 0.228 84 E C 0.043 176.655 176.600 0.020 0.000 1.213 84 E CA 0.410 56.815 56.400 0.008 0.000 0.712 84 E CB -1.530 28.168 29.700 -0.003 0.000 1.202 84 E HN 0.397 nan 8.360 nan 0.000 0.376 85 M N -0.146 119.473 119.600 0.031 0.000 2.116 85 M HA 0.343 4.823 4.480 -0.000 0.000 0.235 85 M C 0.477 176.797 176.300 0.033 0.000 1.193 85 M CA -0.675 54.646 55.300 0.036 0.000 0.959 85 M CB 0.349 32.977 32.600 0.046 0.000 1.313 85 M HN 0.034 nan 8.290 nan 0.000 0.530 86 L N 1.496 122.742 121.223 0.038 0.000 2.825 86 L HA 0.159 4.499 4.340 -0.000 0.000 0.236 86 L C 1.229 178.123 176.870 0.040 0.000 1.301 86 L CA 0.252 55.112 54.840 0.034 0.000 0.977 86 L CB -0.819 41.258 42.059 0.030 0.000 1.300 86 L HN 0.772 nan 8.230 nan 0.000 0.486 87 E N -1.129 119.095 120.200 0.041 0.000 2.301 87 E HA -0.333 4.017 4.350 -0.000 0.000 0.224 87 E C -0.011 176.616 176.600 0.045 0.000 1.092 87 E CA 2.347 58.773 56.400 0.044 0.000 0.913 87 E CB -0.099 29.622 29.700 0.036 0.000 0.776 87 E HN 0.481 nan 8.360 nan 0.000 0.465 88 D N 0.437 120.859 120.400 0.036 0.000 2.494 88 D HA 0.043 4.683 4.640 -0.000 0.000 0.249 88 D C 0.875 177.194 176.300 0.032 0.000 1.223 88 D CA 0.500 54.518 54.000 0.031 0.000 0.865 88 D CB 0.070 40.883 40.800 0.021 0.000 0.974 88 D HN 0.363 nan 8.370 nan 0.000 0.491 89 R N -0.196 120.334 120.500 0.050 0.000 2.451 89 R HA 0.127 4.467 4.340 -0.000 0.000 0.320 89 R C -0.755 175.619 176.300 0.123 0.000 0.731 89 R CA -0.222 55.910 56.100 0.053 0.000 0.978 89 R CB 0.014 30.332 30.300 0.030 0.000 1.654 89 R HN 0.002 nan 8.270 nan 0.000 0.520 90 L N 3.918 125.221 121.223 0.133 0.000 2.295 90 L HA 0.370 4.710 4.340 -0.000 0.000 0.288 90 L C -0.333 176.682 176.870 0.243 0.000 1.079 90 L CA -0.695 54.251 54.840 0.177 0.000 0.830 90 L CB 0.226 42.340 42.059 0.093 0.000 1.200 90 L HN 0.088 nan 8.230 nan 0.000 0.438 91 F N 2.778 122.733 119.950 0.008 0.000 2.509 91 F HA 0.564 5.091 4.527 -0.000 0.000 0.334 91 F C -0.136 175.667 175.800 0.006 0.000 1.060 91 F CA -1.610 56.394 58.000 0.006 0.000 0.997 91 F CB 0.510 39.514 39.000 0.007 0.000 1.271 91 F HN -0.108 nan 8.300 nan 0.000 0.488 92 V N 3.340 123.163 119.914 -0.151 0.000 2.381 92 V HA 0.066 4.186 4.120 -0.000 0.000 0.257 92 V C 1.358 177.108 176.094 -0.572 0.000 1.057 92 V CA -0.034 62.093 62.300 -0.287 0.000 1.013 92 V CB 0.143 31.898 31.823 -0.113 0.000 1.069 92 V HN 0.949 nan 8.190 nan 0.000 0.484 93 K N 4.759 124.711 120.400 -0.747 0.000 1.985 93 K HA -0.076 4.244 4.320 -0.000 0.000 0.210 93 K C 0.612 177.052 176.600 -0.266 0.000 1.047 93 K CA 1.524 57.394 56.287 -0.696 0.000 0.932 93 K CB 0.310 32.538 32.500 -0.453 0.000 0.716 93 K HN 0.882 nan 8.250 nan 0.000 0.439 94 E N -1.084 119.019 120.200 -0.162 0.000 2.366 94 E HA 0.602 4.952 4.350 -0.000 0.000 0.278 94 E C -1.796 174.763 176.600 -0.069 0.000 0.923 94 E CA -1.177 55.201 56.400 -0.037 0.000 0.761 94 E CB 2.083 31.826 29.700 0.072 0.000 1.231 94 E HN 0.190 nan 8.360 nan 0.000 0.443 95 A N 1.792 124.587 122.820 -0.042 0.000 2.556 95 A HA 0.867 5.187 4.320 -0.000 0.000 0.294 95 A C -1.798 175.754 177.584 -0.055 0.000 1.091 95 A CA -0.706 51.220 52.037 -0.186 0.000 0.704 95 A CB 1.215 20.129 19.000 -0.142 0.000 1.300 95 A HN 0.989 nan 8.150 nan 0.000 0.406 96 Y N -2.624 117.659 120.300 -0.029 0.000 2.717 96 Y HA 0.585 5.135 4.550 -0.000 0.000 0.345 96 Y C -1.721 174.173 175.900 -0.010 0.000 1.187 96 Y CA -1.497 56.595 58.100 -0.013 0.000 1.128 96 Y CB 0.202 38.662 38.460 -0.001 0.000 1.360 96 Y HN 0.681 nan 8.280 nan 0.000 0.467 97 V N 2.550 122.612 119.914 0.248 0.000 2.656 97 V HA 0.596 4.716 4.120 -0.000 0.000 0.307 97 V C -1.011 175.199 176.094 0.195 0.000 1.051 97 V CA -0.639 61.757 62.300 0.159 0.000 0.893 97 V CB 1.833 33.690 31.823 0.056 0.000 0.999 97 V HN 0.835 nan 8.190 nan 0.000 0.426 98 D N 1.854 122.359 120.400 0.176 0.000 2.423 98 D HA 0.695 5.335 4.640 -0.000 0.000 0.235 98 D C -0.364 175.926 176.300 -0.017 0.000 1.011 98 D CA -0.365 53.706 54.000 0.117 0.000 0.963 98 D CB 2.564 43.485 40.800 0.201 0.000 1.349 98 D HN 0.707 nan 8.370 nan 0.000 0.508 99 A N 0.463 123.251 122.820 -0.053 0.000 2.274 99 A HA 0.621 4.941 4.320 -0.000 0.000 0.309 99 A C 0.654 178.087 177.584 -0.251 0.000 1.226 99 A CA -0.206 51.749 52.037 -0.136 0.000 0.853 99 A CB 0.845 19.810 19.000 -0.057 0.000 1.146 99 A HN 0.524 nan 8.150 nan 0.000 0.518 100 G N 2.343 110.883 108.800 -0.433 0.000 2.735 100 G HA2 0.479 4.439 3.960 -0.000 0.000 0.192 100 G HA3 0.479 4.439 3.960 -0.000 0.000 0.192 100 G C -2.025 172.856 174.900 -0.032 0.000 1.547 100 G CA -0.722 44.145 45.100 -0.388 0.000 1.080 100 G HN 0.551 nan 8.290 nan 0.000 0.569 101 P HA 0.304 nan 4.420 nan 0.000 0.300 101 P C -0.380 176.937 177.300 0.029 0.000 1.294 101 P CA 0.157 63.305 63.100 0.080 0.000 0.757 101 P CB 0.385 32.138 31.700 0.089 0.000 1.377 102 T N 0.074 114.640 114.554 0.020 0.000 3.032 102 T HA 0.347 4.697 4.350 -0.000 0.000 0.312 102 T C -0.530 174.172 174.700 0.004 0.000 1.078 102 T CA -0.455 61.649 62.100 0.007 0.000 1.028 102 T CB 0.344 69.215 68.868 0.005 0.000 1.091 102 T HN 0.115 nan 8.240 nan 0.000 0.457 103 L N 4.092 125.315 121.223 -0.000 0.000 2.536 103 L HA 0.275 4.615 4.340 -0.000 0.000 0.242 103 L C 0.421 177.289 176.870 -0.004 0.000 1.280 103 L CA -0.867 53.970 54.840 -0.004 0.000 1.221 103 L CB -0.255 41.800 42.059 -0.007 0.000 1.449 103 L HN 0.358 nan 8.230 nan 0.000 0.405 104 K N 2.556 122.955 120.400 -0.002 0.000 2.543 104 K HA -0.023 4.297 4.320 -0.000 0.000 0.279 104 K C 0.070 176.668 176.600 -0.003 0.000 1.001 104 K CA 0.649 56.935 56.287 -0.002 0.000 1.088 104 K CB 0.534 33.034 32.500 -0.001 0.000 0.863 104 K HN 0.434 nan 8.250 nan 0.000 0.488 105 R N 2.534 123.032 120.500 -0.003 0.000 2.604 105 R HA 0.352 4.692 4.340 -0.000 0.000 0.281 105 R C -1.109 175.190 176.300 -0.003 0.000 1.020 105 R CA -0.655 55.443 56.100 -0.004 0.000 0.899 105 R CB 1.228 31.525 30.300 -0.004 0.000 1.205 105 R HN 0.618 nan 8.270 nan 0.000 0.450 106 L N 5.902 127.123 121.223 -0.003 0.000 2.326 106 L HA 0.553 4.893 4.340 -0.000 0.000 0.278 106 L C -0.721 176.148 176.870 -0.002 0.000 1.092 106 L CA -0.585 54.253 54.840 -0.002 0.000 0.810 106 L CB 1.065 43.123 42.059 -0.002 0.000 1.153 106 L HN 0.711 nan 8.230 nan 0.000 0.439 107 I N 6.249 126.817 120.570 -0.002 0.000 2.512 107 I HA 0.453 4.623 4.170 -0.000 0.000 0.287 107 I C -2.323 173.793 176.117 -0.002 0.000 1.069 107 I CA -2.132 59.167 61.300 -0.002 0.000 1.056 107 I CB 2.286 40.285 38.000 -0.002 0.000 1.229 107 I HN 0.506 nan 8.210 nan 0.000 0.429 108 P HA 0.147 nan 4.420 nan 0.000 0.271 108 P C -1.073 176.226 177.300 -0.001 0.000 1.228 108 P CA 0.022 63.121 63.100 -0.001 0.000 0.797 108 P CB 0.452 32.151 31.700 -0.002 0.000 0.914 109 R N -0.262 120.237 120.500 -0.001 0.000 2.907 109 R HA 0.688 5.028 4.340 -0.000 0.000 0.266 109 R C -1.516 174.784 176.300 -0.001 0.000 1.031 109 R CA -0.686 55.413 56.100 -0.001 0.000 0.904 109 R CB 0.179 30.478 30.300 -0.001 0.000 1.358 109 R HN 0.400 nan 8.270 nan 0.000 0.438 110 A N 1.698 124.518 122.820 -0.001 0.000 2.491 110 A HA 0.406 4.726 4.320 -0.000 0.000 0.261 110 A C -0.665 176.918 177.584 -0.001 0.000 1.101 110 A CA 0.436 52.473 52.037 -0.001 0.000 0.772 110 A CB -0.415 18.585 19.000 -0.000 0.000 1.043 110 A HN 0.699 nan 8.150 nan 0.000 0.501 111 R N 1.840 122.339 120.500 -0.001 0.000 2.190 111 R HA -0.217 4.123 4.340 -0.000 0.000 0.331 111 R C 1.396 177.696 176.300 -0.001 0.000 1.136 111 R CA 0.660 56.759 56.100 -0.001 0.000 1.036 111 R CB -1.765 28.535 30.300 -0.000 0.000 2.930 111 R HN 2.333 nan 8.270 nan 0.000 0.501 112 G N 1.488 110.288 108.800 -0.001 0.000 3.504 112 G HA2 -0.511 3.449 3.960 -0.000 0.000 0.225 112 G HA3 -0.511 3.449 3.960 -0.000 0.000 0.225 112 G C 0.419 175.319 174.900 -0.001 0.000 1.582 112 G CA 1.112 46.212 45.100 -0.001 0.000 1.579 112 G HN 1.175 nan 8.290 nan 0.000 0.706 113 S N 0.590 116.290 115.700 -0.001 0.000 2.537 113 S HA 0.454 4.924 4.470 -0.000 0.000 0.280 113 S C 0.319 174.918 174.600 -0.001 0.000 1.335 113 S CA 0.769 58.969 58.200 -0.000 0.000 1.025 113 S CB 1.304 64.504 63.200 -0.000 0.000 0.836 113 S HN 2.059 nan 8.310 nan 0.000 0.523 114 A N 1.355 124.175 122.820 -0.001 0.000 2.486 114 A HA 0.859 5.179 4.320 -0.000 0.000 0.289 114 A C -0.560 177.024 177.584 -0.001 0.000 1.176 114 A CA -1.002 51.035 52.037 -0.001 0.000 0.757 114 A CB 1.192 20.192 19.000 -0.001 0.000 1.337 114 A HN 0.762 nan 8.150 nan 0.000 0.423 115 N N -1.119 117.581 118.700 -0.001 0.000 2.647 115 N HA 0.668 5.408 4.740 -0.000 0.000 0.266 115 N C -1.623 173.886 175.510 -0.001 0.000 1.373 115 N CA -0.323 52.726 53.050 -0.001 0.000 0.807 115 N CB 1.578 40.064 38.487 -0.001 0.000 1.513 115 N HN 0.556 nan 8.380 nan 0.000 0.505 116 I N 1.328 121.897 120.570 -0.001 0.000 2.447 116 I HA 0.394 4.564 4.170 -0.000 0.000 0.287 116 I C -0.378 175.738 176.117 -0.001 0.000 1.023 116 I CA -0.728 60.571 61.300 -0.001 0.000 1.083 116 I CB 1.761 39.761 38.000 -0.001 0.000 1.245 116 I HN 0.188 nan 8.210 nan 0.000 0.434 117 I N 4.851 125.421 120.570 -0.002 0.000 2.532 117 I HA 0.272 4.442 4.170 -0.000 0.000 0.292 117 I C 0.212 176.328 176.117 -0.002 0.000 1.014 117 I CA -0.578 60.721 61.300 -0.002 0.000 1.340 117 I CB 1.250 39.249 38.000 -0.002 0.000 1.422 117 I HN 0.530 nan 8.210 nan 0.000 0.528 118 K N 5.178 125.577 120.400 -0.002 0.000 2.334 118 K HA 0.291 4.611 4.320 -0.000 0.000 0.265 118 K C -0.497 176.102 176.600 -0.002 0.000 1.039 118 K CA -0.368 55.918 56.287 -0.002 0.000 0.920 118 K CB 0.893 33.392 32.500 -0.001 0.000 1.160 118 K HN 0.318 nan 8.250 nan 0.000 0.451 119 K N 4.361 124.759 120.400 -0.003 0.000 2.231 119 K HA 0.204 4.524 4.320 -0.000 0.000 0.255 119 K C -0.049 176.549 176.600 -0.003 0.000 1.108 119 K CA -0.394 55.892 56.287 -0.003 0.000 0.997 119 K CB 0.692 33.191 32.500 -0.003 0.000 1.549 119 K HN 0.355 nan 8.250 nan 0.000 0.419 120 R N 0.718 121.216 120.500 -0.005 0.000 2.896 120 R HA 0.199 4.539 4.340 -0.000 0.000 0.283 120 R C 0.715 177.008 176.300 -0.011 0.000 1.201 120 R CA 0.080 56.175 56.100 -0.009 0.000 1.178 120 R CB 0.140 30.433 30.300 -0.013 0.000 1.152 120 R HN 0.524 nan 8.270 nan 0.000 0.590 121 T N -3.139 111.400 114.554 -0.026 0.000 2.816 121 T HA 0.536 4.886 4.350 -0.000 0.000 0.299 121 T C -0.839 173.803 174.700 -0.096 0.000 1.230 121 T CA -0.969 61.112 62.100 -0.032 0.000 1.007 121 T CB 1.958 70.830 68.868 0.006 0.000 1.289 121 T HN 0.450 nan 8.240 nan 0.000 0.508 122 S N 0.154 115.792 115.700 -0.103 0.000 2.546 122 S HA 0.588 5.058 4.470 -0.000 0.000 0.274 122 S C -1.638 172.890 174.600 -0.120 0.000 1.121 122 S CA -0.940 57.173 58.200 -0.144 0.000 0.887 122 S CB 1.088 64.259 63.200 -0.049 0.000 1.094 122 S HN 0.779 nan 8.310 nan 0.000 0.474 123 H N 1.761 120.817 119.070 -0.024 0.000 2.581 123 H HA 0.464 5.020 4.556 -0.000 0.000 0.308 123 H C -0.589 174.703 175.328 -0.061 0.000 1.040 123 H CA -0.611 55.400 56.048 -0.062 0.000 1.231 123 H CB 0.268 29.998 29.762 -0.053 0.000 1.396 123 H HN 0.437 nan 8.280 nan 0.000 0.467 124 I N 3.386 123.960 120.570 0.007 0.000 2.307 124 I HA 0.151 4.321 4.170 -0.000 0.000 0.289 124 I C 0.583 176.560 176.117 -0.232 0.000 1.021 124 I CA -0.593 60.642 61.300 -0.108 0.000 1.224 124 I CB 1.035 38.976 38.000 -0.098 0.000 1.376 124 I HN 0.408 nan 8.210 nan 0.000 0.470 125 T N 4.530 118.831 114.554 -0.422 0.000 2.823 125 T HA 0.733 5.083 4.350 -0.000 0.000 0.279 125 T C -0.753 173.533 174.700 -0.691 0.000 0.998 125 T CA -0.671 61.073 62.100 -0.594 0.000 0.994 125 T CB 2.115 70.619 68.868 -0.607 0.000 0.960 125 T HN 0.385 nan 8.240 nan 0.000 0.448 126 I N 3.006 123.238 120.570 -0.563 0.000 2.533 126 I HA 0.660 4.830 4.170 -0.000 0.000 0.290 126 I C -1.667 174.246 176.117 -0.340 0.000 1.056 126 I CA -1.850 59.205 61.300 -0.409 0.000 1.057 126 I CB 1.636 39.466 38.000 -0.282 0.000 1.240 126 I HN 0.850 nan 8.210 nan 0.000 0.423 127 I N 8.168 128.605 120.570 -0.221 0.000 2.410 127 I HA 0.426 4.596 4.170 -0.000 0.000 0.286 127 I C -0.455 175.576 176.117 -0.143 0.000 1.009 127 I CA -1.030 60.201 61.300 -0.114 0.000 1.111 127 I CB 1.764 39.776 38.000 0.020 0.000 1.262 127 I HN 0.501 nan 8.210 nan 0.000 0.443 128 V N 3.429 123.273 119.914 -0.117 0.000 2.617 128 V HA 0.976 5.096 4.120 -0.000 0.000 0.298 128 V C 0.003 176.030 176.094 -0.111 0.000 1.048 128 V CA -0.265 61.949 62.300 -0.144 0.000 0.964 128 V CB 1.423 33.202 31.823 -0.074 0.000 1.004 128 V HN 0.802 nan 8.190 nan 0.000 0.466 129 A N 2.741 125.466 122.820 -0.159 0.000 2.556 129 A HA 0.702 5.022 4.320 -0.000 0.000 0.294 129 A C -0.532 177.183 177.584 0.219 0.000 1.091 129 A CA -0.895 51.141 52.037 -0.002 0.000 0.704 129 A CB 1.348 20.323 19.000 -0.042 0.000 1.300 129 A HN 0.908 nan 8.150 nan 0.000 0.406 130 E N 1.455 121.786 120.200 0.218 0.000 2.290 130 E HA 0.114 4.464 4.350 -0.000 0.000 0.277 130 E C 0.391 177.156 176.600 0.274 0.000 1.035 130 E CA -0.211 56.318 56.400 0.215 0.000 0.873 130 E CB 1.504 31.273 29.700 0.115 0.000 1.029 130 E HN 0.624 nan 8.360 nan 0.000 0.419 131 K N 2.737 123.234 120.400 0.161 0.000 1.996 131 K HA 0.009 4.329 4.320 -0.000 0.000 0.216 131 K C 0.587 177.110 176.600 -0.129 0.000 1.022 131 K CA 1.324 57.474 56.287 -0.229 0.000 1.007 131 K CB -0.320 31.884 32.500 -0.493 0.000 0.946 131 K HN 0.696 nan 8.250 nan 0.000 0.447 132 G N -0.399 108.322 108.800 -0.132 0.000 2.758 132 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.686 132 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.686 132 G C -0.395 174.444 174.900 -0.100 0.000 1.389 132 G CA 0.123 45.176 45.100 -0.079 0.000 0.845 132 G HN 0.691 nan 8.290 nan 0.000 0.572 133 N N -0.236 118.424 118.700 -0.067 0.000 2.564 133 N HA 0.131 4.871 4.740 -0.000 0.000 0.202 133 N C 0.932 176.420 175.510 -0.036 0.000 1.052 133 N CA 0.445 53.459 53.050 -0.061 0.000 0.872 133 N CB 0.618 39.074 38.487 -0.053 0.000 1.303 133 N HN 0.651 nan 8.380 nan 0.000 0.440 134 K N 0.000 120.385 120.400 -0.025 0.000 2.780 134 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 134 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 134 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543