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 1gg6_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVNGEEAVPG SWPWQVSLQD KTGFHFcGGS LINENWVVTA AHcGVTTSDV DATA SEQUENCE VVAGEFDQGS SSEKIQKLKI AKVFKNSKYN SLTINNDITL LKLSTAASFS DATA SEQUENCE QTVSAVCLPS ASDDFAAGTT CVTTGWGLTR Y 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.118 176.117 0.001 0.000 1.063 16 I CA 0.000 61.292 61.300 -0.014 0.000 1.566 16 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 17 V N 6.292 126.214 119.914 0.013 0.000 2.498 17 V HA 0.338 4.459 4.120 0.003 0.000 0.279 17 V C 0.644 176.744 176.094 0.009 0.000 1.048 17 V CA -0.067 62.246 62.300 0.022 0.000 0.967 17 V CB 1.141 32.984 31.823 0.033 0.000 0.988 17 V HN 0.959 nan 8.190 nan 0.000 0.473 18 N N 2.530 121.237 118.700 0.011 0.000 2.782 18 N HA -0.143 4.599 4.740 0.003 0.000 0.251 18 N C 0.422 175.933 175.510 0.002 0.000 1.101 18 N CA 1.196 54.251 53.050 0.008 0.000 0.764 18 N CB -1.144 37.348 38.487 0.008 0.000 1.122 18 N HN 0.932 nan 8.380 nan 0.000 0.561 19 G N -0.160 108.637 108.800 -0.004 0.000 2.630 19 G HA2 0.588 4.549 3.960 0.003 0.000 0.223 19 G HA3 0.588 4.549 3.960 0.003 0.000 0.223 19 G C -0.108 174.793 174.900 0.000 0.000 1.434 19 G CA 0.207 45.300 45.100 -0.010 0.000 1.057 19 G HN 0.389 nan 8.290 nan 0.000 0.570 20 E N -1.359 118.843 120.200 0.004 0.000 2.430 20 E HA 0.336 4.688 4.350 0.003 0.000 0.279 20 E C -1.179 175.440 176.600 0.032 0.000 1.003 20 E CA -0.760 55.652 56.400 0.021 0.000 0.801 20 E CB 1.609 31.328 29.700 0.032 0.000 1.313 20 E HN 0.402 nan 8.360 nan 0.000 0.459 21 E N 0.842 121.074 120.200 0.052 0.000 2.384 21 E HA 0.336 4.687 4.350 0.003 0.000 0.266 21 E C -0.680 176.004 176.600 0.141 0.000 1.012 21 E CA -0.081 56.379 56.400 0.100 0.000 0.901 21 E CB 0.825 30.605 29.700 0.134 0.000 0.967 21 E HN 0.544 nan 8.360 nan 0.000 0.435 22 A N 3.528 126.478 122.820 0.215 0.000 2.271 22 A HA 0.317 4.639 4.320 0.003 0.000 0.288 22 A C -0.426 177.183 177.584 0.041 0.000 1.094 22 A CA -0.687 51.468 52.037 0.198 0.000 0.828 22 A CB 1.009 20.211 19.000 0.337 0.000 1.091 22 A HN 0.504 nan 8.150 nan 0.000 0.493 23 V N 2.723 122.560 119.914 -0.128 0.000 2.572 23 V HA 0.148 4.270 4.120 0.003 0.000 0.291 23 V C -1.993 173.824 176.094 -0.462 0.000 1.039 23 V CA -0.777 61.353 62.300 -0.284 0.000 1.055 23 V CB 0.626 32.280 31.823 -0.282 0.000 0.969 23 V HN 0.737 nan 8.190 nan 0.000 0.482 24 P HA 0.134 nan 4.420 nan 0.000 0.261 24 P C 0.911 177.943 177.300 -0.447 0.000 1.183 24 P CA 1.340 63.872 63.100 -0.947 0.000 0.761 24 P CB 0.347 31.429 31.700 -1.030 0.000 0.785 25 G N 2.911 111.542 108.800 -0.282 0.000 2.168 25 G HA2 -0.318 3.644 3.960 0.003 0.000 0.263 25 G HA3 -0.318 3.644 3.960 0.003 0.000 0.263 25 G C 1.013 175.714 174.900 -0.332 0.000 0.977 25 G CA 0.585 45.554 45.100 -0.219 0.000 0.659 25 G HN 0.612 nan 8.290 nan 0.000 0.533 26 S N -1.834 113.585 115.700 -0.468 0.000 2.603 26 S HA 0.205 4.677 4.470 0.003 0.000 0.220 26 S C 0.612 174.564 174.600 -1.079 0.000 0.967 26 S CA 0.458 58.215 58.200 -0.738 0.000 0.920 26 S CB -0.226 62.471 63.200 -0.838 0.000 0.773 26 S HN 0.621 nan 8.310 nan 0.000 0.529 27 W N 2.189 123.176 121.300 -0.521 0.000 1.950 27 W HA 0.418 5.080 4.660 0.003 0.000 0.289 27 W C -2.117 173.845 176.519 -0.928 0.000 0.883 27 W CA -2.223 54.575 57.345 -0.912 0.000 2.031 27 W CB 1.124 30.227 29.460 -0.595 0.000 2.266 27 W HN 0.076 nan 8.180 nan 0.000 0.400 28 P HA -0.217 nan 4.420 nan 0.000 0.220 28 P C 0.916 178.082 177.300 -0.223 0.000 1.144 28 P CA 1.771 64.633 63.100 -0.397 0.000 0.800 28 P CB 0.023 31.527 31.700 -0.326 0.000 0.772 29 W N -0.139 121.185 121.300 0.041 0.000 2.863 29 W HA 0.296 4.958 4.660 0.002 0.000 0.258 29 W C 0.801 177.371 176.519 0.085 0.000 1.298 29 W CA -0.434 56.934 57.345 0.038 0.000 1.451 29 W CB -1.604 27.882 29.460 0.042 0.000 1.107 29 W HN -0.136 nan 8.180 nan 0.000 0.641 30 Q N 3.021 122.845 119.800 0.040 0.000 2.262 30 Q HA 0.274 4.616 4.340 0.003 0.000 0.272 30 Q C -0.181 175.953 176.000 0.224 0.000 1.076 30 Q CA -0.055 55.836 55.803 0.147 0.000 0.905 30 Q CB 0.754 29.495 28.738 0.004 0.000 1.182 30 Q HN 0.253 nan 8.270 nan 0.000 0.390 31 V N 1.081 121.143 119.914 0.248 0.000 3.019 31 V HA 0.836 4.958 4.120 0.003 0.000 0.317 31 V C -0.495 175.744 176.094 0.242 0.000 1.094 31 V CA -0.765 61.665 62.300 0.217 0.000 1.000 31 V CB 1.971 33.872 31.823 0.131 0.000 1.060 31 V HN 0.702 nan 8.190 nan 0.000 0.443 32 S N 2.236 117.988 115.700 0.087 0.000 2.454 32 S HA 0.693 5.165 4.470 0.003 0.000 0.306 32 S C -0.734 173.732 174.600 -0.222 0.000 1.100 32 S CA -0.751 57.424 58.200 -0.041 0.000 1.087 32 S CB 0.683 63.700 63.200 -0.304 0.000 1.019 32 S HN 0.773 nan 8.310 nan 0.000 0.480 33 L N 4.780 125.712 121.223 -0.486 0.000 2.264 33 L HA 0.495 4.837 4.340 0.003 0.000 0.289 33 L C 0.078 176.408 176.870 -0.900 0.000 1.044 33 L CA -0.405 54.023 54.840 -0.686 0.000 0.807 33 L CB 1.169 42.649 42.059 -0.965 0.000 1.192 33 L HN 0.670 nan 8.230 nan 0.000 0.425 34 Q N 1.612 121.195 119.800 -0.361 0.000 2.377 34 Q HA 0.304 4.646 4.340 0.003 0.000 0.271 34 Q C -1.007 175.155 176.000 0.270 0.000 1.077 34 Q CA -1.023 54.737 55.803 -0.072 0.000 0.820 34 Q CB 2.784 31.481 28.738 -0.069 0.000 1.347 34 Q HN 0.621 nan 8.270 nan 0.000 0.444 35 D N 0.107 120.754 120.400 0.412 0.000 2.447 35 D HA 0.008 4.649 4.640 0.003 0.000 0.265 35 D C 0.565 176.955 176.300 0.149 0.000 1.250 35 D CA -0.495 53.669 54.000 0.273 0.000 1.046 35 D CB 0.604 41.506 40.800 0.170 0.000 1.095 35 D HN 0.543 nan 8.370 nan 0.000 0.555 36 K N -1.748 118.705 120.400 0.088 0.000 2.360 36 K HA -0.149 4.173 4.320 0.003 0.000 0.201 36 K C 1.361 177.994 176.600 0.055 0.000 1.046 36 K CA 1.548 57.868 56.287 0.056 0.000 0.940 36 K CB -0.713 31.804 32.500 0.029 0.000 0.748 36 K HN 0.523 nan 8.250 nan 0.000 0.465 37 T N -3.398 111.203 114.554 0.078 0.000 3.107 37 T HA 0.261 4.613 4.350 0.003 0.000 0.249 37 T C 1.387 176.145 174.700 0.097 0.000 1.096 37 T CA 0.159 62.302 62.100 0.072 0.000 1.012 37 T CB 0.219 69.124 68.868 0.060 0.000 0.977 37 T HN 0.473 nan 8.240 nan 0.000 0.527 38 G N 1.039 109.906 108.800 0.112 0.000 2.157 38 G HA2 -0.218 3.744 3.960 0.003 0.000 0.248 38 G HA3 -0.218 3.744 3.960 0.003 0.000 0.248 38 G C -0.222 174.759 174.900 0.134 0.000 0.979 38 G CA -0.080 45.072 45.100 0.086 0.000 0.650 38 G HN 0.661 nan 8.290 nan 0.000 0.529 39 F N 2.684 122.665 119.950 0.052 0.000 2.438 39 F HA 0.610 5.139 4.527 0.003 0.000 0.356 39 F C 0.768 176.645 175.800 0.128 0.000 1.099 39 F CA -1.319 56.729 58.000 0.081 0.000 1.185 39 F CB 0.384 39.436 39.000 0.087 0.000 1.115 39 F HN 0.314 nan 8.300 nan 0.000 0.526 40 H N 6.935 125.594 119.070 -0.686 0.000 2.819 40 H HA 0.216 4.774 4.556 0.002 0.000 0.303 40 H C 0.007 174.829 175.328 -0.843 0.000 1.058 40 H CA 0.166 55.816 56.048 -0.665 0.000 1.471 40 H CB 0.319 29.732 29.762 -0.582 0.000 1.480 40 H HN 0.603 nan 8.280 nan 0.000 0.517 41 F N 1.384 120.789 119.950 -0.908 0.000 2.767 41 F HA 0.455 4.984 4.527 0.003 0.000 0.323 41 F C -0.558 174.973 175.800 -0.448 0.000 1.091 41 F CA -0.771 56.905 58.000 -0.540 0.000 1.192 41 F CB -0.131 38.768 39.000 -0.168 0.000 1.056 41 F HN 0.456 nan 8.300 nan 0.000 0.571 42 c N 0.296 118.231 118.600 -1.109 0.000 3.292 42 c HA 0.716 5.287 4.570 0.003 0.000 0.338 42 c C 0.542 174.335 174.090 -0.495 0.000 1.323 42 c CA -0.606 55.374 56.329 -0.582 0.000 1.232 42 c CB 1.150 43.418 42.510 -0.404 0.000 1.517 42 c HN 0.704 nan 8.230 nan 0.000 0.470 43 G N -0.002 108.732 108.800 -0.110 0.000 2.552 43 G HA2 0.828 4.789 3.960 0.003 0.000 0.318 43 G HA3 0.828 4.789 3.960 0.003 0.000 0.318 43 G C -0.301 174.597 174.900 -0.004 0.000 1.240 43 G CA 0.191 45.330 45.100 0.065 0.000 1.002 43 G HN 1.475 nan 8.290 nan 0.000 0.493 44 G N -1.790 107.053 108.800 0.072 0.000 2.576 44 G HA2 0.526 4.488 3.960 0.003 0.000 0.290 44 G HA3 0.526 4.488 3.960 0.003 0.000 0.290 44 G C -1.412 173.572 174.900 0.140 0.000 1.442 44 G CA -0.300 44.840 45.100 0.067 0.000 0.792 44 G HN 0.842 nan 8.290 nan 0.000 0.491 45 S N -0.349 115.437 115.700 0.143 0.000 2.594 45 S HA 0.521 4.992 4.470 0.003 0.000 0.296 45 S C -0.329 174.391 174.600 0.201 0.000 1.124 45 S CA -0.496 57.830 58.200 0.211 0.000 1.011 45 S CB 1.422 64.701 63.200 0.131 0.000 1.016 45 S HN 0.555 nan 8.310 nan 0.000 0.485 46 L N 3.910 125.297 121.223 0.274 0.000 2.367 46 L HA 0.371 4.712 4.340 0.003 0.000 0.275 46 L C 1.200 178.220 176.870 0.249 0.000 1.129 46 L CA -0.049 54.960 54.840 0.282 0.000 0.839 46 L CB 0.446 42.707 42.059 0.336 0.000 1.133 46 L HN 0.780 nan 8.230 nan 0.000 0.453 47 I N -0.464 120.247 120.570 0.235 0.000 4.057 47 I HA 0.327 4.498 4.170 0.003 0.000 0.334 47 I C 0.068 176.322 176.117 0.228 0.000 1.308 47 I CA -0.184 61.213 61.300 0.162 0.000 1.125 47 I CB 0.195 38.242 38.000 0.079 0.000 1.034 47 I HN 0.740 nan 8.210 nan 0.000 0.401 48 N N -0.134 118.771 118.700 0.341 0.000 3.413 48 N HA 0.062 4.804 4.740 0.003 0.000 0.273 48 N C -0.277 175.363 175.510 0.217 0.000 1.458 48 N CA -0.568 52.669 53.050 0.312 0.000 0.860 48 N CB 0.522 39.114 38.487 0.174 0.000 1.556 48 N HN -0.115 nan 8.380 nan 0.000 0.475 49 E N -0.632 119.435 120.200 -0.221 0.000 2.333 49 E HA 0.061 4.413 4.350 0.003 0.000 0.198 49 E C 0.252 176.811 176.600 -0.069 0.000 1.007 49 E CA 1.086 57.269 56.400 -0.362 0.000 0.845 49 E CB -0.225 29.141 29.700 -0.557 0.000 0.766 49 E HN 0.489 nan 8.360 nan 0.000 0.507 50 N N -1.249 117.471 118.700 0.034 0.000 2.171 50 N HA 0.067 4.808 4.740 0.003 0.000 0.212 50 N C -0.757 174.615 175.510 -0.230 0.000 1.184 50 N CA 0.064 53.061 53.050 -0.087 0.000 0.888 50 N CB 0.635 39.047 38.487 -0.125 0.000 1.038 50 N HN 0.071 nan 8.380 nan 0.000 0.517 51 W N 0.869 122.195 121.300 0.044 0.000 2.915 51 W HA 0.543 5.205 4.660 0.003 0.000 0.337 51 W C -0.598 175.966 176.519 0.076 0.000 1.102 51 W CA -0.549 56.826 57.345 0.050 0.000 1.224 51 W CB 1.340 30.809 29.460 0.014 0.000 1.416 51 W HN -0.423 nan 8.180 nan 0.000 0.503 52 V N 3.739 123.834 119.914 0.302 0.000 2.604 52 V HA 0.566 4.688 4.120 0.003 0.000 0.305 52 V C -0.374 175.836 176.094 0.193 0.000 1.043 52 V CA -1.187 61.240 62.300 0.211 0.000 0.888 52 V CB 1.647 33.553 31.823 0.138 0.000 0.995 52 V HN 0.355 nan 8.190 nan 0.000 0.429 53 V N 1.834 121.830 119.914 0.137 0.000 2.427 53 V HA 0.923 5.045 4.120 0.003 0.000 0.286 53 V C -0.190 175.936 176.094 0.054 0.000 1.034 53 V CA -0.010 62.343 62.300 0.088 0.000 0.893 53 V CB 1.204 33.053 31.823 0.044 0.000 0.982 53 V HN 0.920 nan 8.190 nan 0.000 0.452 54 T N 2.541 117.113 114.554 0.029 0.000 2.647 54 T HA 0.783 5.135 4.350 0.003 0.000 0.295 54 T C -0.464 174.208 174.700 -0.046 0.000 1.126 54 T CA 0.062 62.156 62.100 -0.011 0.000 1.040 54 T CB 1.768 70.620 68.868 -0.026 0.000 1.472 54 T HN 1.499 nan 8.240 nan 0.000 0.500 55 A N 0.520 123.280 122.820 -0.100 0.000 2.327 55 A HA 0.724 5.046 4.320 0.003 0.000 0.283 55 A C 1.446 178.891 177.584 -0.233 0.000 1.127 55 A CA 0.230 52.182 52.037 -0.141 0.000 0.810 55 A CB 0.332 19.226 19.000 -0.176 0.000 1.066 55 A HN 1.170 nan 8.150 nan 0.000 0.492 56 A N 1.245 123.871 122.820 -0.323 0.000 1.933 56 A HA -0.156 4.165 4.320 0.003 0.000 0.218 56 A C 1.765 179.111 177.584 -0.397 0.000 1.175 56 A CA 1.745 53.451 52.037 -0.551 0.000 0.628 56 A CB -0.973 17.209 19.000 -1.363 0.000 0.814 56 A HN 1.102 nan 8.150 nan 0.000 0.444 57 H N -1.796 117.137 119.070 -0.229 0.000 2.561 57 H HA -0.037 4.521 4.556 0.003 0.000 0.278 57 H C 1.478 176.845 175.328 0.065 0.000 1.014 57 H CA 1.208 57.284 56.048 0.046 0.000 1.211 57 H CB -0.757 29.094 29.762 0.147 0.000 1.365 57 H HN 0.400 nan 8.280 nan 0.000 0.594 58 c N 1.144 119.546 118.600 -0.329 0.000 2.472 58 c HA 0.151 4.722 4.570 0.003 0.000 0.278 58 c C 1.985 176.101 174.090 0.045 0.000 1.447 58 c CA 0.777 57.041 56.329 -0.107 0.000 1.773 58 c CB -1.292 41.184 42.510 -0.057 0.000 1.793 58 c HN 0.902 nan 8.230 nan 0.000 0.544 59 G N 1.351 110.153 108.800 0.005 0.000 2.341 59 G HA2 -0.229 3.733 3.960 0.003 0.000 0.292 59 G HA3 -0.229 3.733 3.960 0.003 0.000 0.292 59 G C 0.104 174.998 174.900 -0.009 0.000 1.021 59 G CA 0.411 45.513 45.100 0.004 0.000 0.905 59 G HN 0.444 nan 8.290 nan 0.000 0.508 60 V N 0.729 120.679 119.914 0.059 0.000 2.763 60 V HA 0.519 4.641 4.120 0.003 0.000 0.306 60 V C 1.181 177.297 176.094 0.036 0.000 1.059 60 V CA 0.778 63.141 62.300 0.105 0.000 1.138 60 V CB 1.009 32.917 31.823 0.143 0.000 0.940 60 V HN 0.934 nan 8.190 nan 0.000 0.489 61 T N -0.407 114.165 114.554 0.029 0.000 2.888 61 T HA 0.338 4.690 4.350 0.003 0.000 0.288 61 T C 0.874 175.580 174.700 0.010 0.000 1.063 61 T CA 0.078 62.178 62.100 0.000 0.000 1.010 61 T CB 1.618 70.473 68.868 -0.022 0.000 1.214 61 T HN 0.742 nan 8.240 nan 0.000 0.533 62 T N -1.455 113.092 114.554 -0.011 0.000 3.163 62 T HA 0.020 4.372 4.350 0.003 0.000 0.260 62 T C 1.785 176.484 174.700 -0.001 0.000 1.156 62 T CA 0.783 62.876 62.100 -0.012 0.000 1.072 62 T CB -0.589 68.261 68.868 -0.030 0.000 0.937 62 T HN 0.769 nan 8.240 nan 0.000 0.528 63 S N 0.145 115.848 115.700 0.005 0.000 2.548 63 S HA 0.105 4.577 4.470 0.003 0.000 0.215 63 S C 0.261 174.883 174.600 0.036 0.000 0.976 63 S CA -0.546 57.660 58.200 0.010 0.000 0.908 63 S CB -0.115 63.084 63.200 -0.002 0.000 0.781 63 S HN 0.403 nan 8.310 nan 0.000 0.519 64 D N 1.043 121.481 120.400 0.064 0.000 2.387 64 D HA 0.532 5.173 4.640 0.003 0.000 0.251 64 D C -0.492 175.859 176.300 0.083 0.000 1.141 64 D CA -0.211 53.870 54.000 0.134 0.000 0.987 64 D CB 1.833 42.795 40.800 0.271 0.000 1.116 64 D HN 0.089 nan 8.370 nan 0.000 0.491 65 V N 0.573 120.530 119.914 0.072 0.000 2.914 65 V HA 0.298 4.420 4.120 0.003 0.000 0.314 65 V C -0.157 175.925 176.094 -0.021 0.000 1.084 65 V CA -0.895 61.416 62.300 0.018 0.000 0.963 65 V CB 2.435 34.264 31.823 0.011 0.000 1.025 65 V HN 0.229 nan 8.190 nan 0.000 0.432 66 V N 3.662 123.565 119.914 -0.018 0.000 2.370 66 V HA 0.416 4.538 4.120 0.003 0.000 0.279 66 V C -0.300 175.785 176.094 -0.014 0.000 1.029 66 V CA -0.384 61.902 62.300 -0.024 0.000 0.870 66 V CB 1.706 33.533 31.823 0.006 0.000 0.984 66 V HN 0.597 nan 8.190 nan 0.000 0.451 67 V N 5.083 124.979 119.914 -0.031 0.000 2.357 67 V HA 0.763 4.885 4.120 0.003 0.000 0.284 67 V C 0.407 176.518 176.094 0.027 0.000 1.018 67 V CA -0.422 61.866 62.300 -0.020 0.000 0.841 67 V CB 1.356 33.134 31.823 -0.076 0.000 0.991 67 V HN 0.950 nan 8.190 nan 0.000 0.437 68 A N 3.316 126.169 122.820 0.055 0.000 2.320 68 A HA 0.812 5.134 4.320 0.003 0.000 0.334 68 A C 1.100 178.735 177.584 0.085 0.000 1.147 68 A CA 0.039 52.131 52.037 0.092 0.000 0.820 68 A CB 1.148 20.215 19.000 0.112 0.000 1.218 68 A HN 2.023 nan 8.150 nan 0.000 0.482 69 G N -0.105 108.753 108.800 0.098 0.000 2.143 69 G HA2 -0.209 3.753 3.960 0.003 0.000 0.248 69 G HA3 -0.209 3.753 3.960 0.003 0.000 0.248 69 G C 0.072 175.046 174.900 0.125 0.000 0.991 69 G CA 0.720 45.871 45.100 0.086 0.000 0.689 69 G HN 1.058 nan 8.290 nan 0.000 0.522 70 E N -1.269 119.039 120.200 0.180 0.000 2.242 70 E HA 0.723 5.075 4.350 0.003 0.000 0.275 70 E C 0.606 177.486 176.600 0.466 0.000 1.002 70 E CA -0.923 55.608 56.400 0.219 0.000 0.841 70 E CB 0.595 30.324 29.700 0.048 0.000 1.109 70 E HN 0.262 nan 8.360 nan 0.000 0.394 71 F N 2.176 122.284 119.950 0.263 0.000 2.102 71 F HA 0.283 4.811 4.527 0.002 0.000 0.254 71 F C -0.223 175.797 175.800 0.367 0.000 0.975 71 F CA -0.148 58.035 58.000 0.305 0.000 1.176 71 F CB 0.498 39.571 39.000 0.122 0.000 1.358 71 F HN 0.416 nan 8.300 nan 0.000 0.728 72 D N 1.539 121.907 120.400 -0.053 0.000 2.443 72 D HA 0.188 4.830 4.640 0.003 0.000 0.221 72 D C 0.360 176.605 176.300 -0.092 0.000 1.097 72 D CA 0.054 53.938 54.000 -0.192 0.000 0.865 72 D CB 1.401 42.152 40.800 -0.081 0.000 1.034 72 D HN 0.435 nan 8.370 nan 0.000 0.511 73 Q N 1.802 121.498 119.800 -0.174 0.000 2.488 73 Q HA 0.036 4.378 4.340 0.003 0.000 0.211 73 Q C 1.480 177.395 176.000 -0.141 0.000 0.967 73 Q CA 0.564 56.219 55.803 -0.246 0.000 0.926 73 Q CB 0.478 28.933 28.738 -0.470 0.000 0.992 73 Q HN 0.525 nan 8.270 nan 0.000 0.506 74 G N -0.000 108.743 108.800 -0.095 0.000 3.088 74 G HA2 0.011 3.973 3.960 0.003 0.000 0.217 74 G HA3 0.011 3.973 3.960 0.003 0.000 0.217 74 G C 0.204 175.087 174.900 -0.029 0.000 1.159 74 G CA -0.166 44.901 45.100 -0.054 0.000 0.760 74 G HN 0.130 nan 8.290 nan 0.000 0.550 75 S N 0.024 115.711 115.700 -0.023 0.000 2.541 75 S HA 0.443 4.915 4.470 0.003 0.000 0.283 75 S C 1.369 175.971 174.600 0.003 0.000 1.196 75 S CA 0.219 58.422 58.200 0.005 0.000 1.062 75 S CB 1.545 64.768 63.200 0.039 0.000 1.009 75 S HN 0.260 nan 8.310 nan 0.000 0.502 76 S N 1.972 117.677 115.700 0.009 0.000 2.539 76 S HA 0.066 4.538 4.470 0.003 0.000 0.221 76 S C 1.123 175.732 174.600 0.014 0.000 0.987 76 S CA 0.284 58.488 58.200 0.007 0.000 0.929 76 S CB -0.120 63.083 63.200 0.004 0.000 0.832 76 S HN 0.781 nan 8.310 nan 0.000 0.492 77 S N 0.635 116.349 115.700 0.024 0.000 2.597 77 S HA 0.271 4.742 4.470 0.003 0.000 0.224 77 S C 0.016 174.637 174.600 0.034 0.000 0.955 77 S CA -0.619 57.597 58.200 0.026 0.000 0.933 77 S CB -0.307 62.910 63.200 0.028 0.000 0.788 77 S HN 0.539 nan 8.310 nan 0.000 0.488 78 E N 1.582 121.806 120.200 0.040 0.000 2.249 78 E HA 0.270 4.622 4.350 0.003 0.000 0.280 78 E C -0.635 175.986 176.600 0.035 0.000 1.016 78 E CA -0.500 55.930 56.400 0.050 0.000 0.830 78 E CB 0.900 30.646 29.700 0.077 0.000 1.081 78 E HN 0.243 nan 8.360 nan 0.000 0.395 79 K N 3.829 124.249 120.400 0.033 0.000 2.307 79 K HA 0.117 4.439 4.320 0.003 0.000 0.240 79 K C 0.356 176.975 176.600 0.033 0.000 1.214 79 K CA -0.207 56.097 56.287 0.027 0.000 1.149 79 K CB -0.266 32.248 32.500 0.023 0.000 1.668 79 K HN 0.408 nan 8.250 nan 0.000 0.314 80 I N -1.474 119.115 120.570 0.031 0.000 3.021 80 I HA 0.181 4.352 4.170 0.003 0.000 0.303 80 I C -0.443 175.692 176.117 0.030 0.000 1.044 80 I CA -0.475 60.845 61.300 0.033 0.000 1.266 80 I CB 0.625 38.637 38.000 0.020 0.000 1.447 80 I HN 0.351 nan 8.210 nan 0.000 0.593 81 Q N 2.407 122.228 119.800 0.035 0.000 2.339 81 Q HA 0.371 4.713 4.340 0.003 0.000 0.268 81 Q C -0.939 175.076 176.000 0.024 0.000 1.027 81 Q CA -0.493 55.331 55.803 0.035 0.000 0.759 81 Q CB 2.095 30.866 28.738 0.055 0.000 1.244 81 Q HN 0.484 nan 8.270 nan 0.000 0.464 82 K N 4.063 124.470 120.400 0.012 0.000 2.250 82 K HA 0.319 4.640 4.320 0.003 0.000 0.280 82 K C -1.052 175.552 176.600 0.006 0.000 1.098 82 K CA -0.196 56.093 56.287 0.003 0.000 0.916 82 K CB 0.300 32.799 32.500 -0.002 0.000 1.209 82 K HN 0.495 nan 8.250 nan 0.000 0.461 83 L N 4.477 125.704 121.223 0.007 0.000 2.295 83 L HA 0.381 4.723 4.340 0.003 0.000 0.285 83 L C 0.164 177.031 176.870 -0.006 0.000 1.035 83 L CA -0.794 54.048 54.840 0.002 0.000 0.806 83 L CB 1.343 43.409 42.059 0.010 0.000 1.214 83 L HN 0.337 nan 8.230 nan 0.000 0.426 84 K N 3.288 123.681 120.400 -0.013 0.000 2.202 84 K HA 0.454 4.776 4.320 0.003 0.000 0.264 84 K C -0.617 175.965 176.600 -0.030 0.000 1.010 84 K CA -0.298 55.979 56.287 -0.016 0.000 0.940 84 K CB 1.177 33.666 32.500 -0.018 0.000 0.983 84 K HN 0.442 nan 8.250 nan 0.000 0.475 85 I N 2.198 122.752 120.570 -0.026 0.000 2.321 85 I HA 0.077 4.249 4.170 0.003 0.000 0.291 85 I C 0.934 177.019 176.117 -0.053 0.000 0.998 85 I CA -0.111 61.165 61.300 -0.041 0.000 1.227 85 I CB 1.679 39.669 38.000 -0.016 0.000 1.368 85 I HN 0.777 nan 8.210 nan 0.000 0.466 86 A N 6.033 128.805 122.820 -0.080 0.000 1.903 86 A HA 0.097 4.419 4.320 0.003 0.000 0.213 86 A C 0.950 178.484 177.584 -0.084 0.000 1.185 86 A CA 1.075 53.066 52.037 -0.077 0.000 0.628 86 A CB 0.180 19.126 19.000 -0.089 0.000 0.830 86 A HN 0.681 nan 8.150 nan 0.000 0.446 87 K N -1.174 119.168 120.400 -0.097 0.000 2.527 87 K HA 0.557 4.878 4.320 0.003 0.000 0.260 87 K C -2.028 174.491 176.600 -0.134 0.000 0.937 87 K CA -0.515 55.675 56.287 -0.162 0.000 0.826 87 K CB 2.456 34.826 32.500 -0.216 0.000 1.359 87 K HN -0.057 nan 8.250 nan 0.000 0.434 88 V N 4.298 124.076 119.914 -0.227 0.000 2.357 88 V HA 0.458 4.579 4.120 0.003 0.000 0.284 88 V C -1.121 174.854 176.094 -0.198 0.000 1.018 88 V CA -0.568 61.677 62.300 -0.091 0.000 0.841 88 V CB 0.807 32.600 31.823 -0.051 0.000 0.991 88 V HN 0.573 nan 8.190 nan 0.000 0.437 89 F N 3.918 123.929 119.950 0.103 0.000 2.311 89 F HA 0.459 4.988 4.527 0.002 0.000 0.371 89 F C 0.457 176.301 175.800 0.074 0.000 1.083 89 F CA -0.578 57.490 58.000 0.112 0.000 1.113 89 F CB 1.188 40.298 39.000 0.183 0.000 1.349 89 F HN 0.309 nan 8.300 nan 0.000 0.470 90 K N 2.890 123.393 120.400 0.172 0.000 2.276 90 K HA 0.126 4.448 4.320 0.003 0.000 0.285 90 K C 0.295 176.983 176.600 0.147 0.000 1.062 90 K CA -0.595 55.757 56.287 0.109 0.000 0.918 90 K CB 0.446 32.998 32.500 0.087 0.000 1.055 90 K HN 0.422 nan 8.250 nan 0.000 0.477 91 N N 2.332 121.105 118.700 0.121 0.000 2.365 91 N HA -0.108 4.634 4.740 0.003 0.000 0.265 91 N C 0.741 176.350 175.510 0.166 0.000 1.288 91 N CA 0.526 53.655 53.050 0.131 0.000 0.869 91 N CB 0.856 39.406 38.487 0.105 0.000 1.071 91 N HN 0.718 nan 8.380 nan 0.000 0.480 92 S N 3.856 119.636 115.700 0.135 0.000 2.440 92 S HA -0.093 4.379 4.470 0.003 0.000 0.238 92 S C 1.297 175.965 174.600 0.114 0.000 1.010 92 S CA 0.756 59.028 58.200 0.120 0.000 0.972 92 S CB 0.020 63.274 63.200 0.089 0.000 0.774 92 S HN 0.541 nan 8.310 nan 0.000 0.501 93 K N 0.362 120.832 120.400 0.116 0.000 2.432 93 K HA 0.091 4.412 4.320 0.003 0.000 0.196 93 K C 0.251 176.933 176.600 0.136 0.000 1.038 93 K CA -0.075 56.272 56.287 0.099 0.000 0.986 93 K CB -0.453 32.096 32.500 0.082 0.000 0.782 93 K HN 0.616 nan 8.250 nan 0.000 0.485 94 Y N 2.999 123.325 120.300 0.043 0.000 2.805 94 Y HA -0.090 4.462 4.550 0.003 0.000 0.331 94 Y C 0.047 175.972 175.900 0.041 0.000 1.241 94 Y CA -0.388 57.740 58.100 0.048 0.000 1.546 94 Y CB 0.038 38.534 38.460 0.060 0.000 1.248 94 Y HN -0.065 nan 8.280 nan 0.000 0.559 95 N N 3.836 122.288 118.700 -0.414 0.000 2.569 95 N HA 0.074 4.816 4.740 0.003 0.000 0.254 95 N C 0.259 175.341 175.510 -0.714 0.000 1.004 95 N CA 0.282 53.056 53.050 -0.459 0.000 0.904 95 N CB 1.184 39.564 38.487 -0.179 0.000 1.165 95 N HN 0.732 nan 8.380 nan 0.000 0.513 96 S N 3.360 118.504 115.700 -0.927 0.000 2.447 96 S HA -0.039 4.433 4.470 0.003 0.000 0.233 96 S C 1.695 176.183 174.600 -0.187 0.000 1.006 96 S CA 0.428 58.286 58.200 -0.571 0.000 0.957 96 S CB -0.183 62.831 63.200 -0.310 0.000 0.773 96 S HN 0.583 nan 8.310 nan 0.000 0.507 97 L N 1.566 122.688 121.223 -0.169 0.000 2.270 97 L HA 0.065 4.407 4.340 0.003 0.000 0.210 97 L C 2.619 179.451 176.870 -0.064 0.000 1.104 97 L CA 1.398 56.187 54.840 -0.085 0.000 0.804 97 L CB -0.909 41.107 42.059 -0.072 0.000 0.937 97 L HN 0.572 nan 8.230 nan 0.000 0.450 98 T N -3.998 110.511 114.554 -0.076 0.000 3.054 98 T HA 0.262 4.613 4.350 0.003 0.000 0.255 98 T C 0.996 175.684 174.700 -0.020 0.000 1.035 98 T CA -0.374 61.701 62.100 -0.042 0.000 0.941 98 T CB 0.107 68.954 68.868 -0.036 0.000 1.026 98 T HN 0.192 nan 8.240 nan 0.000 0.533 99 I N 1.080 121.637 120.570 -0.021 0.000 6.532 99 I HA -0.227 3.944 4.170 0.003 0.000 0.126 99 I C -0.121 176.071 176.117 0.124 0.000 1.811 99 I CA 0.075 61.426 61.300 0.085 0.000 2.115 99 I CB -2.188 35.836 38.000 0.040 0.000 3.474 99 I HN 0.340 nan 8.210 nan 0.000 0.192 100 N N 2.447 121.201 118.700 0.089 0.000 2.466 100 N HA 0.362 5.104 4.740 0.003 0.000 0.294 100 N C 0.516 176.143 175.510 0.195 0.000 1.129 100 N CA -0.207 52.906 53.050 0.103 0.000 0.931 100 N CB 0.733 39.246 38.487 0.044 0.000 1.193 100 N HN 0.230 nan 8.380 nan 0.000 0.500 101 N N 0.886 119.681 118.700 0.159 0.000 2.727 101 N HA -0.221 4.520 4.740 0.003 0.000 0.249 101 N C -1.194 174.464 175.510 0.245 0.000 1.048 101 N CA 0.504 53.654 53.050 0.168 0.000 0.714 101 N CB -0.978 37.603 38.487 0.156 0.000 0.959 101 N HN 0.626 nan 8.380 nan 0.000 0.544 102 D N 1.209 121.739 120.400 0.216 0.000 2.597 102 D HA 0.309 4.950 4.640 0.003 0.000 0.228 102 D C 0.087 176.374 176.300 -0.023 0.000 1.120 102 D CA 0.202 54.277 54.000 0.126 0.000 1.083 102 D CB -0.326 40.602 40.800 0.213 0.000 1.116 102 D HN 0.502 nan 8.370 nan 0.000 0.487 103 I N 0.637 121.155 120.570 -0.087 0.000 2.722 103 I HA 0.360 4.532 4.170 0.003 0.000 0.295 103 I C -1.172 174.901 176.117 -0.074 0.000 1.161 103 I CA -0.333 60.931 61.300 -0.061 0.000 1.032 103 I CB 2.183 40.180 38.000 -0.005 0.000 1.244 103 I HN -0.100 nan 8.210 nan 0.000 0.421 104 T N 7.051 121.582 114.554 -0.038 0.000 2.912 104 T HA 0.553 4.905 4.350 0.003 0.000 0.299 104 T C -0.965 173.797 174.700 0.104 0.000 1.052 104 T CA -0.441 61.675 62.100 0.025 0.000 0.996 104 T CB 1.776 70.634 68.868 -0.016 0.000 1.070 104 T HN 0.351 nan 8.240 nan 0.000 0.465 105 L N 3.193 124.546 121.223 0.216 0.000 2.325 105 L HA 0.647 4.988 4.340 0.003 0.000 0.278 105 L C -0.910 176.209 176.870 0.415 0.000 1.023 105 L CA -0.903 54.131 54.840 0.322 0.000 0.811 105 L CB 1.285 43.548 42.059 0.340 0.000 1.249 105 L HN 0.388 nan 8.230 nan 0.000 0.431 106 L N 3.878 125.304 121.223 0.340 0.000 2.325 106 L HA 0.479 4.820 4.340 0.003 0.000 0.281 106 L C -0.308 176.562 176.870 -0.001 0.000 1.004 106 L CA -0.548 54.403 54.840 0.185 0.000 0.823 106 L CB 1.693 43.808 42.059 0.094 0.000 1.236 106 L HN 0.492 nan 8.230 nan 0.000 0.415 107 K N 4.456 124.716 120.400 -0.234 0.000 2.234 107 K HA 0.522 4.844 4.320 0.003 0.000 0.277 107 K C -0.676 175.682 176.600 -0.403 0.000 1.038 107 K CA -0.585 55.214 56.287 -0.814 0.000 0.888 107 K CB 0.899 32.834 32.500 -0.943 0.000 1.091 107 K HN 0.531 nan 8.250 nan 0.000 0.467 108 L N 2.971 123.966 121.223 -0.379 0.000 2.417 108 L HA 0.091 4.433 4.340 0.003 0.000 0.268 108 L C 1.471 178.238 176.870 -0.171 0.000 1.158 108 L CA -0.364 54.359 54.840 -0.195 0.000 0.819 108 L CB 1.365 43.345 42.059 -0.131 0.000 1.112 108 L HN 0.769 nan 8.230 nan 0.000 0.458 109 S N -0.025 115.612 115.700 -0.105 0.000 2.368 109 S HA -0.055 4.416 4.470 0.003 0.000 0.224 109 S C 0.632 175.190 174.600 -0.069 0.000 1.029 109 S CA 1.004 59.156 58.200 -0.079 0.000 0.988 109 S CB 0.065 63.234 63.200 -0.052 0.000 0.838 109 S HN 0.763 nan 8.310 nan 0.000 0.462 110 T N 1.609 116.127 114.554 -0.060 0.000 2.861 110 T HA 0.651 5.002 4.350 0.003 0.000 0.287 110 T C -0.390 174.280 174.700 -0.051 0.000 1.003 110 T CA -0.630 61.441 62.100 -0.047 0.000 0.977 110 T CB 1.731 70.582 68.868 -0.028 0.000 0.996 110 T HN 0.274 nan 8.240 nan 0.000 0.448 111 A N 2.339 125.126 122.820 -0.056 0.000 2.531 111 A HA 0.614 4.935 4.320 0.003 0.000 0.236 111 A C 0.812 178.375 177.584 -0.035 0.000 1.062 111 A CA -0.308 51.691 52.037 -0.064 0.000 0.760 111 A CB -0.214 18.735 19.000 -0.085 0.000 0.995 111 A HN 1.096 nan 8.150 nan 0.000 0.501 112 A N 1.919 124.731 122.820 -0.014 0.000 2.386 112 A HA 0.507 4.828 4.320 0.003 0.000 0.248 112 A C 0.743 178.360 177.584 0.055 0.000 1.082 112 A CA 0.367 52.446 52.037 0.070 0.000 0.789 112 A CB 0.185 19.305 19.000 0.200 0.000 1.025 112 A HN 1.367 nan 8.150 nan 0.000 0.490 113 S N 1.571 117.345 115.700 0.123 0.000 2.404 113 S HA 0.518 4.989 4.470 0.003 0.000 0.309 113 S C -0.515 174.260 174.600 0.291 0.000 1.076 113 S CA -0.577 57.699 58.200 0.126 0.000 1.095 113 S CB -0.707 62.543 63.200 0.084 0.000 0.972 113 S HN 0.364 nan 8.310 nan 0.000 0.484 114 F N 3.767 123.741 119.950 0.041 0.000 2.518 114 F HA 0.384 4.912 4.527 0.001 0.000 0.359 114 F C 1.392 177.212 175.800 0.033 0.000 1.118 114 F CA -0.437 57.591 58.000 0.046 0.000 1.287 114 F CB 0.693 39.726 39.000 0.056 0.000 1.132 114 F HN 0.732 nan 8.300 nan 0.000 0.587 115 S N 1.770 117.554 115.700 0.141 0.000 2.873 115 S HA 0.268 4.739 4.470 0.003 0.000 0.303 115 S C 0.404 174.996 174.600 -0.013 0.000 1.222 115 S CA -0.799 57.437 58.200 0.061 0.000 0.923 115 S CB 1.444 64.675 63.200 0.051 0.000 1.286 115 S HN 0.498 nan 8.310 nan 0.000 0.571 116 Q N 0.598 120.383 119.800 -0.026 0.000 2.124 116 Q HA -0.049 4.293 4.340 0.003 0.000 0.202 116 Q C 1.700 177.639 176.000 -0.102 0.000 0.977 116 Q CA 1.997 57.763 55.803 -0.062 0.000 0.850 116 Q CB -0.420 28.282 28.738 -0.059 0.000 0.901 116 Q HN 0.921 nan 8.270 nan 0.000 0.429 117 T N -3.643 110.861 114.554 -0.083 0.000 3.086 117 T HA 0.256 4.607 4.350 0.003 0.000 0.250 117 T C 0.237 174.879 174.700 -0.098 0.000 1.074 117 T CA -0.261 61.780 62.100 -0.098 0.000 0.988 117 T CB 0.467 69.301 68.868 -0.056 0.000 0.988 117 T HN -0.126 nan 8.240 nan 0.000 0.530 118 V N 2.317 122.165 119.914 -0.110 0.000 2.488 118 V HA 0.728 4.849 4.120 0.003 0.000 0.293 118 V C -0.533 175.274 176.094 -0.478 0.000 1.027 118 V CA -0.500 61.712 62.300 -0.147 0.000 0.862 118 V CB 1.397 33.235 31.823 0.025 0.000 1.008 118 V HN 0.694 nan 8.190 nan 0.000 0.428 119 S N 3.242 118.548 115.700 -0.657 0.000 2.661 119 S HA 0.931 5.402 4.470 0.003 0.000 0.268 119 S C -0.588 173.707 174.600 -0.509 0.000 1.162 119 S CA -0.329 57.151 58.200 -1.200 0.000 0.817 119 S CB 1.812 64.699 63.200 -0.521 0.000 1.141 119 S HN 1.434 nan 8.310 nan 0.000 0.477 120 A N 0.312 122.989 122.820 -0.239 0.000 2.303 120 A HA 0.809 5.130 4.320 0.003 0.000 0.317 120 A C -0.019 177.649 177.584 0.141 0.000 1.149 120 A CA -0.727 51.407 52.037 0.161 0.000 0.822 120 A CB 1.014 20.192 19.000 0.296 0.000 1.131 120 A HN 1.384 nan 8.150 nan 0.000 0.493 121 V N 1.374 121.234 119.914 -0.090 0.000 2.863 121 V HA 0.380 4.502 4.120 0.003 0.000 0.307 121 V C 0.207 176.106 176.094 -0.325 0.000 1.061 121 V CA -0.567 61.330 62.300 -0.671 0.000 1.024 121 V CB 1.148 32.242 31.823 -1.214 0.000 1.049 121 V HN 1.030 nan 8.190 nan 0.000 0.471 122 C N 5.205 124.307 119.300 -0.331 0.000 2.459 122 C HA 0.538 4.999 4.460 0.003 0.000 0.374 122 C C 0.141 175.036 174.990 -0.158 0.000 1.241 122 C CA -0.721 58.199 59.018 -0.164 0.000 2.352 122 C CB 0.194 27.869 27.740 -0.109 0.000 2.490 122 C HN 0.743 nan 8.230 nan 0.000 0.583 123 L N 3.903 125.073 121.223 -0.090 0.000 2.331 123 L HA 0.520 4.862 4.340 0.003 0.000 0.275 123 L C -1.640 175.217 176.870 -0.022 0.000 1.022 123 L CA -1.094 53.703 54.840 -0.073 0.000 0.812 123 L CB 1.247 43.268 42.059 -0.064 0.000 1.257 123 L HN 0.584 nan 8.230 nan 0.000 0.435 124 P HA 0.303 nan 4.420 nan 0.000 0.278 124 P C -0.870 176.467 177.300 0.063 0.000 1.266 124 P CA -0.544 62.620 63.100 0.107 0.000 0.807 124 P CB 1.262 33.115 31.700 0.255 0.000 1.094 125 S N -0.442 115.293 115.700 0.059 0.000 2.584 125 S HA 0.347 4.819 4.470 0.003 0.000 0.273 125 S C 1.509 176.129 174.600 0.034 0.000 1.311 125 S CA -0.018 58.195 58.200 0.021 0.000 1.034 125 S CB 1.024 64.224 63.200 -0.001 0.000 0.939 125 S HN 0.592 nan 8.310 nan 0.000 0.513 126 A N 2.156 124.986 122.820 0.017 0.000 2.024 126 A HA -0.103 4.218 4.320 0.003 0.000 0.220 126 A C 2.032 179.627 177.584 0.018 0.000 1.164 126 A CA 1.922 53.971 52.037 0.021 0.000 0.643 126 A CB -0.706 18.298 19.000 0.006 0.000 0.806 126 A HN 0.848 nan 8.150 nan 0.000 0.451 127 S N -0.565 115.134 115.700 -0.003 0.000 2.575 127 S HA 0.093 4.564 4.470 0.003 0.000 0.215 127 S C -0.169 174.396 174.600 -0.058 0.000 0.966 127 S CA -0.291 57.896 58.200 -0.023 0.000 0.911 127 S CB -0.266 62.917 63.200 -0.028 0.000 0.780 127 S HN 0.374 nan 8.310 nan 0.000 0.514 128 D N 2.999 123.360 120.400 -0.065 0.000 2.424 128 D HA 0.307 4.948 4.640 0.003 0.000 0.244 128 D C -0.571 175.529 176.300 -0.333 0.000 1.134 128 D CA 0.408 54.278 54.000 -0.217 0.000 0.881 128 D CB 0.855 41.536 40.800 -0.198 0.000 1.191 128 D HN 0.371 nan 8.370 nan 0.000 0.445 129 D N 0.967 121.079 120.400 -0.480 0.000 2.256 129 D HA 0.271 4.913 4.640 0.003 0.000 0.240 129 D C -1.336 174.588 176.300 -0.627 0.000 1.062 129 D CA -0.510 53.262 54.000 -0.379 0.000 0.832 129 D CB 0.301 40.981 40.800 -0.201 0.000 1.135 129 D HN 0.055 nan 8.370 nan 0.000 0.484 130 F N 2.773 122.717 119.950 -0.010 0.000 2.430 130 F HA 0.527 5.056 4.527 0.003 0.000 0.362 130 F C 0.682 176.478 175.800 -0.007 0.000 1.103 130 F CA -1.004 56.991 58.000 -0.009 0.000 1.045 130 F CB 1.280 40.273 39.000 -0.013 0.000 1.276 130 F HN 0.387 nan 8.300 nan 0.000 0.444 131 A N 2.092 124.967 122.820 0.092 0.000 2.445 131 A HA 0.642 4.964 4.320 0.003 0.000 0.242 131 A C 0.436 178.060 177.584 0.068 0.000 1.075 131 A CA -0.170 51.902 52.037 0.058 0.000 0.777 131 A CB 0.083 19.097 19.000 0.024 0.000 1.013 131 A HN 0.876 nan 8.150 nan 0.000 0.493 132 A N 0.651 123.499 122.820 0.046 0.000 2.511 132 A HA 0.501 4.823 4.320 0.003 0.000 0.242 132 A C 1.556 179.160 177.584 0.032 0.000 1.069 132 A CA 0.778 52.837 52.037 0.037 0.000 0.763 132 A CB -0.546 18.470 19.000 0.025 0.000 1.001 132 A HN 2.727 nan 8.150 nan 0.000 0.498 133 G N 1.503 110.320 108.800 0.030 0.000 2.232 133 G HA2 -0.198 3.764 3.960 0.003 0.000 0.226 133 G HA3 -0.198 3.764 3.960 0.003 0.000 0.226 133 G C 0.500 175.419 174.900 0.032 0.000 0.996 133 G CA 0.292 45.408 45.100 0.026 0.000 0.626 133 G HN 1.190 nan 8.290 nan 0.000 0.509 134 T N 2.601 117.183 114.554 0.046 0.000 2.888 134 T HA 0.464 4.815 4.350 0.003 0.000 0.301 134 T C 0.449 175.176 174.700 0.044 0.000 1.001 134 T CA 1.000 63.135 62.100 0.059 0.000 1.147 134 T CB 1.178 70.107 68.868 0.101 0.000 0.931 134 T HN 0.232 nan 8.240 nan 0.000 0.541 135 T N 3.897 118.476 114.554 0.042 0.000 2.771 135 T HA 0.425 4.777 4.350 0.003 0.000 0.291 135 T C 0.216 174.935 174.700 0.032 0.000 0.954 135 T CA -0.560 61.559 62.100 0.031 0.000 1.045 135 T CB 0.056 68.944 68.868 0.032 0.000 0.917 135 T HN 0.706 nan 8.240 nan 0.000 0.484 136 C N 2.621 121.928 119.300 0.010 0.000 3.017 136 C HA 0.893 5.355 4.460 0.003 0.000 0.380 136 C C -0.185 174.794 174.990 -0.019 0.000 1.583 136 C CA -0.634 58.381 59.018 -0.006 0.000 1.616 136 C CB 1.581 29.292 27.740 -0.048 0.000 2.145 136 C HN 0.604 nan 8.230 nan 0.000 0.466 137 V N 0.285 120.165 119.914 -0.057 0.000 2.841 137 V HA 0.703 4.825 4.120 0.003 0.000 0.310 137 V C -0.371 175.591 176.094 -0.220 0.000 1.090 137 V CA -0.137 62.091 62.300 -0.120 0.000 0.930 137 V CB 2.005 33.759 31.823 -0.116 0.000 1.014 137 V HN 0.962 nan 8.190 nan 0.000 0.425 138 T N 2.390 116.803 114.554 -0.235 0.000 2.893 138 T HA 0.811 5.163 4.350 0.003 0.000 0.291 138 T C -0.459 174.033 174.700 -0.346 0.000 1.028 138 T CA 0.006 61.956 62.100 -0.250 0.000 0.995 138 T CB 1.593 70.373 68.868 -0.146 0.000 1.051 138 T HN 1.070 nan 8.240 nan 0.000 0.470 139 T N 0.310 114.633 114.554 -0.384 0.000 2.901 139 T HA 0.939 5.290 4.350 0.003 0.000 0.293 139 T C 0.031 174.538 174.700 -0.321 0.000 1.084 139 T CA -0.302 61.526 62.100 -0.454 0.000 1.008 139 T CB 1.641 70.047 68.868 -0.769 0.000 1.170 139 T HN 1.250 nan 8.240 nan 0.000 0.509 140 G N -0.636 107.923 108.800 -0.402 0.000 2.336 140 G HA2 0.327 4.289 3.960 0.003 0.000 0.300 140 G HA3 0.327 4.289 3.960 0.003 0.000 0.300 140 G C -1.371 173.293 174.900 -0.395 0.000 1.375 140 G CA -0.846 44.062 45.100 -0.320 0.000 0.885 140 G HN 0.701 nan 8.290 nan 0.000 0.599 141 W N 1.307 122.505 121.300 -0.170 0.000 3.015 141 W HA 0.419 5.080 4.660 0.002 0.000 0.429 141 W C 1.058 177.463 176.519 -0.191 0.000 0.976 141 W CA -0.166 57.004 57.345 -0.291 0.000 2.086 141 W CB 0.923 29.991 29.460 -0.654 0.000 1.125 141 W HN 0.832 nan 8.180 nan 0.000 0.721 142 G N 0.791 109.652 108.800 0.101 0.000 2.651 142 G HA2 0.342 4.303 3.960 0.003 0.000 0.260 142 G HA3 0.342 4.303 3.960 0.003 0.000 0.260 142 G C -0.028 174.921 174.900 0.082 0.000 1.216 142 G CA -0.689 44.481 45.100 0.117 0.000 0.913 142 G HN -0.006 nan 8.290 nan 0.000 0.535 143 L N -0.211 121.073 121.223 0.102 0.000 2.543 143 L HA 0.056 4.398 4.340 0.003 0.000 0.285 143 L C 2.005 178.916 176.870 0.069 0.000 1.236 143 L CA 0.505 55.399 54.840 0.090 0.000 0.871 143 L CB 0.609 42.740 42.059 0.120 0.000 1.121 143 L HN 0.793 nan 8.230 nan 0.000 0.501 144 T N -0.802 113.783 114.554 0.052 0.000 3.022 144 T HA 0.115 4.467 4.350 0.003 0.000 0.250 144 T C 0.609 175.341 174.700 0.053 0.000 1.060 144 T CA -0.193 61.930 62.100 0.038 0.000 1.013 144 T CB 0.188 69.068 68.868 0.021 0.000 0.982 144 T HN 0.566 nan 8.240 nan 0.000 0.508 145 R N 0.003 120.544 120.500 0.069 0.000 2.510 145 R HA 0.391 4.732 4.340 0.003 0.000 0.287 145 R C -1.691 174.675 176.300 0.110 0.000 1.084 145 R CA -0.775 55.374 56.100 0.082 0.000 0.934 145 R CB 1.456 31.785 30.300 0.049 0.000 1.201 145 R HN 0.272 nan 8.270 nan 0.000 0.431 146 Y N 0.000 120.315 120.300 0.025 0.000 2.660 146 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 146 Y CA 0.000 58.117 58.100 0.029 0.000 1.940 146 Y CB 0.000 38.475 38.460 0.026 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758