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 2tsb_1_D DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL AKGTLTLK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.550 177.584 -0.057 0.000 1.274 1 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 1 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 2 E N -0.581 119.600 120.200 -0.032 0.000 2.562 2 E HA -0.181 4.181 4.350 0.021 0.000 0.239 2 E C -0.278 176.302 176.600 -0.032 0.000 1.260 2 E CA 0.949 57.326 56.400 -0.038 0.000 1.431 2 E CB -1.196 28.462 29.700 -0.070 0.000 2.011 2 E HN 1.357 nan 8.360 nan 0.000 0.603 3 c N 2.561 121.101 118.600 -0.100 0.000 2.565 3 c HA 0.663 5.246 4.570 0.021 0.000 0.451 3 c C -0.349 173.389 174.090 -0.587 0.000 1.301 3 c CA 0.353 56.598 56.329 -0.140 0.000 1.638 3 c CB -1.984 40.480 42.510 -0.076 0.000 2.236 3 c HN 0.437 nan 8.230 nan 0.000 0.603 4 S N -0.593 114.739 115.700 -0.612 0.000 2.615 4 S HA 0.794 5.277 4.470 0.021 0.000 0.269 4 S C -1.286 173.013 174.600 -0.502 0.000 1.161 4 S CA -0.742 56.965 58.200 -0.821 0.000 0.817 4 S CB 1.800 64.709 63.200 -0.487 0.000 1.131 4 S HN 0.307 nan 8.310 nan 0.000 0.467 5 V N 0.396 120.036 119.914 -0.456 0.000 2.891 5 V HA 0.556 4.688 4.120 0.021 0.000 0.304 5 V C -2.290 173.655 176.094 -0.248 0.000 1.171 5 V CA -0.572 61.597 62.300 -0.219 0.000 0.943 5 V CB 2.221 34.023 31.823 -0.035 0.000 1.037 5 V HN 1.022 nan 8.190 nan 0.000 0.427 6 D N 5.780 126.084 120.400 -0.161 0.000 2.349 6 D HA 0.605 5.258 4.640 0.021 0.000 0.232 6 D C -0.384 175.861 176.300 -0.092 0.000 1.071 6 D CA 0.128 54.051 54.000 -0.129 0.000 0.832 6 D CB 1.862 42.612 40.800 -0.084 0.000 1.086 6 D HN 0.705 nan 8.370 nan 0.000 0.504 7 I N 0.741 121.250 120.570 -0.102 0.000 2.689 7 I HA 0.391 4.574 4.170 0.021 0.000 0.299 7 I C -1.489 174.674 176.117 0.076 0.000 1.059 7 I CA -0.566 60.710 61.300 -0.041 0.000 1.055 7 I CB 1.563 39.455 38.000 -0.181 0.000 1.243 7 I HN 0.223 nan 8.210 nan 0.000 0.425 8 Q N 4.688 124.583 119.800 0.158 0.000 2.365 8 Q HA 0.610 4.963 4.340 0.021 0.000 0.269 8 Q C -0.722 175.418 176.000 0.232 0.000 1.061 8 Q CA -1.020 54.892 55.803 0.181 0.000 0.816 8 Q CB 2.394 31.203 28.738 0.119 0.000 1.325 8 Q HN 0.870 nan 8.270 nan 0.000 0.446 9 G N 1.651 110.519 108.800 0.114 0.000 2.487 9 G HA2 0.353 4.325 3.960 0.021 0.000 0.314 9 G HA3 0.353 4.325 3.960 0.021 0.000 0.314 9 G C -0.546 174.204 174.900 -0.251 0.000 1.267 9 G CA -0.546 44.371 45.100 -0.305 0.000 0.937 9 G HN 0.756 nan 8.290 nan 0.000 0.481 10 N N 0.842 119.392 118.700 -0.250 0.000 2.566 10 N HA 0.208 4.961 4.740 0.021 0.000 0.299 10 N C -0.470 175.033 175.510 -0.012 0.000 1.277 10 N CA -0.810 52.208 53.050 -0.053 0.000 0.965 10 N CB 1.549 40.025 38.487 -0.019 0.000 1.142 10 N HN 0.100 nan 8.380 nan 0.000 0.596 11 D N -0.697 119.745 120.400 0.070 0.000 2.363 11 D HA -0.031 4.621 4.640 0.021 0.000 0.220 11 D C 0.493 176.769 176.300 -0.040 0.000 0.994 11 D CA 0.931 54.971 54.000 0.066 0.000 0.890 11 D CB 0.023 40.869 40.800 0.077 0.000 0.906 11 D HN 0.513 nan 8.370 nan 0.000 0.530 12 Q N -0.648 119.109 119.800 -0.072 0.000 2.246 12 Q HA 0.300 4.653 4.340 0.021 0.000 0.202 12 Q C 0.437 176.337 176.000 -0.167 0.000 0.883 12 Q CA -0.149 55.595 55.803 -0.098 0.000 0.952 12 Q CB 0.293 28.994 28.738 -0.062 0.000 1.078 12 Q HN 0.067 nan 8.270 nan 0.000 0.493 13 M N -0.039 119.407 119.600 -0.256 0.000 2.751 13 M HA -0.287 4.205 4.480 0.021 0.000 0.199 13 M C -1.101 174.965 176.300 -0.390 0.000 0.550 13 M CA 0.939 56.007 55.300 -0.388 0.000 0.640 13 M CB -1.424 30.986 32.600 -0.317 0.000 2.351 13 M HN 0.244 nan 8.290 nan 0.000 0.613 14 Q N -0.395 119.205 119.800 -0.332 0.000 2.333 14 Q HA 0.685 5.038 4.340 0.021 0.000 0.267 14 Q C -0.515 175.369 176.000 -0.194 0.000 1.012 14 Q CA -0.777 54.896 55.803 -0.216 0.000 0.824 14 Q CB 1.473 30.164 28.738 -0.079 0.000 1.290 14 Q HN 0.106 nan 8.270 nan 0.000 0.449 15 F N 1.939 121.892 119.950 0.004 0.000 2.403 15 F HA 0.045 4.587 4.527 0.026 0.000 0.320 15 F C 1.619 177.469 175.800 0.084 0.000 1.176 15 F CA -0.407 57.639 58.000 0.077 0.000 1.206 15 F CB 0.485 39.654 39.000 0.282 0.000 1.235 15 F HN 0.637 nan 8.300 nan 0.000 0.565 16 N N -0.743 118.156 118.700 0.330 0.000 2.383 16 N HA 0.003 4.756 4.740 0.021 0.000 0.192 16 N C -0.214 175.415 175.510 0.198 0.000 1.141 16 N CA 0.275 53.443 53.050 0.197 0.000 0.851 16 N CB 0.285 38.852 38.487 0.134 0.000 0.976 16 N HN 0.493 nan 8.380 nan 0.000 0.465 17 T N -0.409 114.319 114.554 0.289 0.000 2.932 17 T HA 0.293 4.656 4.350 0.021 0.000 0.318 17 T C -0.687 174.251 174.700 0.398 0.000 1.265 17 T CA -0.742 61.521 62.100 0.272 0.000 1.036 17 T CB 0.785 69.781 68.868 0.212 0.000 1.209 17 T HN 0.102 nan 8.240 nan 0.000 0.484 18 N N 1.565 120.427 118.700 0.270 0.000 2.236 18 N HA 0.362 5.115 4.740 0.021 0.000 0.196 18 N C -0.028 175.597 175.510 0.192 0.000 1.114 18 N CA -0.147 53.009 53.050 0.176 0.000 0.859 18 N CB 1.123 39.654 38.487 0.073 0.000 0.982 18 N HN 0.652 nan 8.380 nan 0.000 0.493 19 A N 0.837 123.840 122.820 0.305 0.000 2.459 19 A HA 0.711 5.043 4.320 0.021 0.000 0.296 19 A C -1.157 176.608 177.584 0.302 0.000 1.039 19 A CA -0.562 51.647 52.037 0.287 0.000 0.698 19 A CB 1.288 20.381 19.000 0.156 0.000 1.261 19 A HN 0.081 nan 8.150 nan 0.000 0.405 20 I N 2.054 122.815 120.570 0.318 0.000 2.447 20 I HA 0.327 4.509 4.170 0.021 0.000 0.287 20 I C -0.351 175.825 176.117 0.099 0.000 1.023 20 I CA -0.361 61.053 61.300 0.191 0.000 1.083 20 I CB 2.466 40.574 38.000 0.179 0.000 1.245 20 I HN 0.592 nan 8.210 nan 0.000 0.434 21 T N 5.677 120.259 114.554 0.046 0.000 2.738 21 T HA 0.333 4.696 4.350 0.021 0.000 0.298 21 T C -0.008 174.631 174.700 -0.103 0.000 0.962 21 T CA -0.428 61.676 62.100 0.007 0.000 0.972 21 T CB 1.033 69.922 68.868 0.035 0.000 0.928 21 T HN 0.163 nan 8.240 nan 0.000 0.474 22 V N 3.939 123.742 119.914 -0.184 0.000 2.348 22 V HA 0.196 4.329 4.120 0.021 0.000 0.270 22 V C 0.412 176.436 176.094 -0.117 0.000 1.037 22 V CA -0.946 61.144 62.300 -0.350 0.000 0.872 22 V CB 1.058 32.570 31.823 -0.518 0.000 1.002 22 V HN 0.796 nan 8.190 nan 0.000 0.464 23 D N 3.988 124.367 120.400 -0.036 0.000 2.371 23 D HA 0.034 4.686 4.640 0.021 0.000 0.256 23 D C 1.148 177.452 176.300 0.007 0.000 1.193 23 D CA -0.100 53.903 54.000 0.006 0.000 0.881 23 D CB 1.275 42.095 40.800 0.034 0.000 1.143 23 D HN 0.530 nan 8.370 nan 0.000 0.473 24 K N 1.684 122.089 120.400 0.009 0.000 2.442 24 K HA -0.123 4.209 4.320 0.021 0.000 0.200 24 K C 1.119 177.729 176.600 0.016 0.000 1.045 24 K CA 1.303 57.599 56.287 0.015 0.000 0.937 24 K CB 0.047 32.560 32.500 0.022 0.000 0.757 24 K HN 0.283 nan 8.250 nan 0.000 0.474 25 S N -0.609 115.101 115.700 0.016 0.000 2.603 25 S HA 0.068 4.550 4.470 0.021 0.000 0.220 25 S C 0.386 174.994 174.600 0.012 0.000 0.967 25 S CA -0.122 58.086 58.200 0.014 0.000 0.920 25 S CB -0.308 62.900 63.200 0.013 0.000 0.773 25 S HN 0.253 nan 8.310 nan 0.000 0.529 26 c N 2.492 121.103 118.600 0.018 0.000 2.452 26 c HA 0.394 4.976 4.570 0.021 0.000 0.379 26 c C 1.687 175.777 174.090 0.000 0.000 1.275 26 c CA -0.581 55.757 56.329 0.016 0.000 2.056 26 c CB 0.834 43.379 42.510 0.058 0.000 2.506 26 c HN 0.381 nan 8.230 nan 0.000 0.560 27 K N 0.356 120.747 120.400 -0.014 0.000 2.128 27 K HA 0.070 4.403 4.320 0.021 0.000 0.202 27 K C 0.719 177.299 176.600 -0.034 0.000 1.050 27 K CA 1.256 57.534 56.287 -0.016 0.000 0.966 27 K CB 0.135 32.625 32.500 -0.017 0.000 0.759 27 K HN 0.699 nan 8.250 nan 0.000 0.454 28 Q N -1.059 118.701 119.800 -0.066 0.000 2.413 28 Q HA 0.343 4.695 4.340 0.021 0.000 0.276 28 Q C -1.452 174.440 176.000 -0.179 0.000 1.099 28 Q CA -0.871 54.854 55.803 -0.131 0.000 0.814 28 Q CB 2.182 30.846 28.738 -0.123 0.000 1.379 28 Q HN -0.019 nan 8.270 nan 0.000 0.436 29 F N 0.675 120.282 119.950 -0.572 0.000 2.518 29 F HA 0.401 4.936 4.527 0.014 0.000 0.323 29 F C -0.822 174.595 175.800 -0.639 0.000 1.129 29 F CA -0.224 57.392 58.000 -0.640 0.000 0.920 29 F CB 1.820 40.322 39.000 -0.831 0.000 1.160 29 F HN 0.302 nan 8.300 nan 0.000 0.440 30 T N 5.320 119.326 114.554 -0.914 0.000 2.824 30 T HA 0.613 4.975 4.350 0.021 0.000 0.280 30 T C -0.977 173.283 174.700 -0.734 0.000 0.995 30 T CA -0.596 61.129 62.100 -0.625 0.000 1.009 30 T CB 1.684 70.286 68.868 -0.443 0.000 0.955 30 T HN 0.314 nan 8.240 nan 0.000 0.452 31 V N 4.291 123.890 119.914 -0.524 0.000 2.407 31 V HA 0.371 4.504 4.120 0.021 0.000 0.291 31 V C -0.497 175.337 176.094 -0.433 0.000 1.018 31 V CA -1.023 60.917 62.300 -0.599 0.000 0.842 31 V CB 1.498 32.690 31.823 -1.051 0.000 0.996 31 V HN 0.789 nan 8.190 nan 0.000 0.426 32 N N 4.886 123.381 118.700 -0.343 0.000 2.589 32 N HA 0.358 5.110 4.740 0.021 0.000 0.232 32 N C -0.633 174.780 175.510 -0.162 0.000 1.015 32 N CA -0.316 52.606 53.050 -0.213 0.000 0.931 32 N CB 2.023 40.407 38.487 -0.171 0.000 1.150 32 N HN 0.554 nan 8.380 nan 0.000 0.512 33 L N 1.988 123.142 121.223 -0.116 0.000 2.350 33 L HA 0.448 4.801 4.340 0.021 0.000 0.275 33 L C -0.047 176.860 176.870 0.062 0.000 1.099 33 L CA -0.028 54.807 54.840 -0.008 0.000 0.808 33 L CB 0.894 43.000 42.059 0.078 0.000 1.149 33 L HN 0.408 nan 8.230 nan 0.000 0.442 34 S N 2.003 117.772 115.700 0.115 0.000 2.536 34 S HA 0.364 4.847 4.470 0.021 0.000 0.287 34 S C -0.877 173.871 174.600 0.247 0.000 1.101 34 S CA -0.620 57.666 58.200 0.143 0.000 0.950 34 S CB 1.069 64.326 63.200 0.094 0.000 1.056 34 S HN 0.808 nan 8.310 nan 0.000 0.481 35 H N 3.189 122.339 119.070 0.134 0.000 2.643 35 H HA 0.385 4.953 4.556 0.021 0.000 0.259 35 H C -2.632 172.757 175.328 0.100 0.000 1.298 35 H CA -2.364 53.787 56.048 0.172 0.000 1.301 35 H CB 0.634 30.486 29.762 0.151 0.000 1.422 35 H HN 0.379 nan 8.280 nan 0.000 0.521 36 P HA 0.303 nan 4.420 nan 0.000 0.286 36 P C -0.088 177.361 177.300 0.248 0.000 1.321 36 P CA 0.273 63.496 63.100 0.205 0.000 0.790 36 P CB 1.709 33.486 31.700 0.128 0.000 0.897 37 G N 3.017 111.900 108.800 0.138 0.000 2.348 37 G HA2 0.088 4.061 3.960 0.021 0.000 0.296 37 G HA3 0.088 4.061 3.960 0.021 0.000 0.296 37 G C -0.227 174.662 174.900 -0.018 0.000 1.258 37 G CA -0.356 44.803 45.100 0.098 0.000 0.868 37 G HN 0.369 nan 8.290 nan 0.000 0.488 38 N N -1.092 117.595 118.700 -0.022 0.000 2.297 38 N HA 0.200 4.953 4.740 0.021 0.000 0.208 38 N C 0.506 175.972 175.510 -0.074 0.000 1.176 38 N CA -0.021 53.000 53.050 -0.049 0.000 0.882 38 N CB 0.791 39.267 38.487 -0.018 0.000 1.134 38 N HN 0.281 nan 8.380 nan 0.000 0.489 39 L N 3.217 124.402 121.223 -0.064 0.000 2.417 39 L HA 0.254 4.606 4.340 0.021 0.000 0.268 39 L C -1.984 174.797 176.870 -0.148 0.000 1.158 39 L CA -1.204 53.598 54.840 -0.064 0.000 0.819 39 L CB 0.823 42.872 42.059 -0.016 0.000 1.112 39 L HN -0.029 nan 8.230 nan 0.000 0.458 40 P HA 0.154 nan 4.420 nan 0.000 0.283 40 P C -0.182 177.106 177.300 -0.019 0.000 1.278 40 P CA -0.825 62.227 63.100 -0.080 0.000 0.834 40 P CB 1.395 33.078 31.700 -0.029 0.000 1.150 41 K N 1.762 122.175 120.400 0.022 0.000 2.049 41 K HA -0.260 4.073 4.320 0.021 0.000 0.219 41 K C 1.693 178.464 176.600 0.285 0.000 1.056 41 K CA 2.608 58.975 56.287 0.133 0.000 0.946 41 K CB -0.585 31.986 32.500 0.118 0.000 0.723 41 K HN 0.522 nan 8.250 nan 0.000 0.453 42 N N -0.056 118.782 118.700 0.230 0.000 2.520 42 N HA -0.107 4.646 4.740 0.021 0.000 0.185 42 N C 1.263 177.009 175.510 0.393 0.000 1.068 42 N CA 1.389 54.624 53.050 0.309 0.000 0.911 42 N CB 0.268 38.853 38.487 0.164 0.000 0.961 42 N HN 0.192 nan 8.380 nan 0.000 0.446 43 V N -0.641 119.401 119.914 0.214 0.000 3.484 43 V HA 0.243 4.376 4.120 0.021 0.000 0.252 43 V C 0.891 176.893 176.094 -0.155 0.000 1.282 43 V CA 0.425 62.792 62.300 0.111 0.000 1.104 43 V CB 0.097 31.951 31.823 0.052 0.000 0.868 43 V HN 0.252 nan 8.190 nan 0.000 0.457 44 M N 0.946 120.383 119.600 -0.272 0.000 4.045 44 M HA 0.540 5.032 4.480 0.021 0.000 0.498 44 M C 0.181 176.198 176.300 -0.472 0.000 1.896 44 M CA -0.122 54.895 55.300 -0.471 0.000 0.626 44 M CB 0.537 33.013 32.600 -0.206 0.000 1.458 44 M HN 0.152 nan 8.290 nan 0.000 0.556 45 G N 0.525 109.104 108.800 -0.369 0.000 2.432 45 G HA2 0.473 4.446 3.960 0.021 0.000 0.257 45 G HA3 0.473 4.446 3.960 0.021 0.000 0.257 45 G C -0.995 173.955 174.900 0.083 0.000 1.238 45 G CA -0.146 44.993 45.100 0.065 0.000 0.838 45 G HN 0.587 nan 8.290 nan 0.000 0.547 46 H N 0.814 120.079 119.070 0.324 0.000 2.589 46 H HA 0.354 4.923 4.556 0.021 0.000 0.351 46 H C -0.304 175.228 175.328 0.340 0.000 1.074 46 H CA -0.944 55.270 56.048 0.277 0.000 1.203 46 H CB 2.024 31.848 29.762 0.105 0.000 1.558 46 H HN 0.667 nan 8.280 nan 0.000 0.522 47 N N 0.672 119.675 118.700 0.504 0.000 2.381 47 N HA 0.191 4.944 4.740 0.021 0.000 0.294 47 N C -1.324 174.509 175.510 0.539 0.000 1.216 47 N CA -1.016 52.301 53.050 0.446 0.000 0.803 47 N CB 1.674 40.368 38.487 0.346 0.000 1.372 47 N HN 0.639 nan 8.380 nan 0.000 0.500 48 W N 1.694 123.138 121.300 0.240 0.000 2.296 48 W HA 0.636 5.304 4.660 0.013 0.000 0.316 48 W C -1.688 174.837 176.519 0.008 0.000 1.022 48 W CA -0.611 56.815 57.345 0.134 0.000 1.324 48 W CB 0.715 30.167 29.460 -0.013 0.000 1.227 48 W HN 0.304 nan 8.180 nan 0.000 0.409 49 V N 7.575 127.230 119.914 -0.431 0.000 2.483 49 V HA 0.445 4.577 4.120 0.021 0.000 0.295 49 V C -0.655 174.763 176.094 -1.127 0.000 1.035 49 V CA -1.063 60.838 62.300 -0.665 0.000 0.896 49 V CB 1.492 32.827 31.823 -0.813 0.000 0.986 49 V HN 0.399 nan 8.190 nan 0.000 0.447 50 L N 4.779 125.522 121.223 -0.800 0.000 2.325 50 L HA 0.811 5.163 4.340 0.021 0.000 0.281 50 L C 0.060 176.781 176.870 -0.249 0.000 1.004 50 L CA 0.600 55.060 54.840 -0.634 0.000 0.823 50 L CB 1.699 43.360 42.059 -0.663 0.000 1.236 50 L HN 0.909 nan 8.230 nan 0.000 0.415 51 S N 1.597 117.305 115.700 0.014 0.000 2.732 51 S HA 0.777 5.260 4.470 0.021 0.000 0.293 51 S C -0.462 174.288 174.600 0.249 0.000 1.159 51 S CA -0.120 58.179 58.200 0.164 0.000 0.847 51 S CB 1.454 64.828 63.200 0.290 0.000 1.169 51 S HN 0.743 nan 8.310 nan 0.000 0.501 52 T N -0.802 113.868 114.554 0.193 0.000 2.889 52 T HA 0.643 5.006 4.350 0.021 0.000 0.291 52 T C 1.590 176.298 174.700 0.014 0.000 0.995 52 T CA -0.252 61.908 62.100 0.100 0.000 1.092 52 T CB 0.933 69.808 68.868 0.012 0.000 0.954 52 T HN 1.331 nan 8.240 nan 0.000 0.506 53 A N 2.475 125.262 122.820 -0.056 0.000 2.054 53 A HA -0.068 4.264 4.320 0.021 0.000 0.223 53 A C 2.509 180.043 177.584 -0.083 0.000 1.169 53 A CA 2.145 54.134 52.037 -0.079 0.000 0.655 53 A CB -1.378 17.561 19.000 -0.101 0.000 0.812 53 A HN 1.285 nan 8.150 nan 0.000 0.462 54 A N -1.046 121.733 122.820 -0.069 0.000 2.016 54 A HA -0.048 4.284 4.320 0.021 0.000 0.217 54 A C 1.692 179.250 177.584 -0.045 0.000 1.162 54 A CA 1.552 53.554 52.037 -0.058 0.000 0.662 54 A CB -0.207 18.762 19.000 -0.052 0.000 0.812 54 A HN 0.469 nan 8.150 nan 0.000 0.450 55 D N -1.068 119.319 120.400 -0.021 0.000 2.301 55 D HA -0.011 4.642 4.640 0.021 0.000 0.206 55 D C 1.813 178.101 176.300 -0.020 0.000 0.979 55 D CA 0.861 54.858 54.000 -0.004 0.000 0.874 55 D CB -0.216 40.605 40.800 0.036 0.000 0.968 55 D HN 0.521 nan 8.370 nan 0.000 0.510 56 M N 1.057 120.624 119.600 -0.056 0.000 2.405 56 M HA -0.403 4.090 4.480 0.021 0.000 0.256 56 M C 2.139 178.281 176.300 -0.264 0.000 1.067 56 M CA 2.040 57.199 55.300 -0.236 0.000 1.073 56 M CB -0.106 32.232 32.600 -0.436 0.000 1.273 56 M HN -0.174 nan 8.290 nan 0.000 0.443 57 Q N 0.104 119.779 119.800 -0.208 0.000 2.152 57 Q HA -0.106 4.246 4.340 0.021 0.000 0.206 57 Q C 1.908 177.851 176.000 -0.094 0.000 0.985 57 Q CA 2.458 58.166 55.803 -0.160 0.000 0.863 57 Q CB -1.022 27.644 28.738 -0.120 0.000 0.904 57 Q HN 0.759 nan 8.270 nan 0.000 0.422 58 G N -1.174 107.592 108.800 -0.057 0.000 2.408 58 G HA2 -0.112 3.860 3.960 0.021 0.000 0.215 58 G HA3 -0.112 3.860 3.960 0.021 0.000 0.215 58 G C 1.478 176.378 174.900 0.001 0.000 1.156 58 G CA 0.617 45.702 45.100 -0.025 0.000 0.793 58 G HN 0.286 nan 8.290 nan 0.000 0.535 59 V N 0.617 120.548 119.914 0.028 0.000 2.255 59 V HA -0.203 3.930 4.120 0.021 0.000 0.247 59 V C 3.010 179.165 176.094 0.102 0.000 1.051 59 V CA 1.676 64.037 62.300 0.101 0.000 1.018 59 V CB -0.421 31.555 31.823 0.256 0.000 0.641 59 V HN 0.236 nan 8.190 nan 0.000 0.445 60 V N -0.204 119.744 119.914 0.055 0.000 2.220 60 V HA -0.316 3.817 4.120 0.021 0.000 0.246 60 V C 2.580 178.670 176.094 -0.007 0.000 1.049 60 V CA 2.812 65.127 62.300 0.024 0.000 1.003 60 V CB -1.124 30.640 31.823 -0.099 0.000 0.634 60 V HN 0.655 nan 8.190 nan 0.000 0.444 61 T N -0.369 114.168 114.554 -0.029 0.000 2.653 61 T HA -0.268 4.094 4.350 0.021 0.000 0.268 61 T C 1.639 176.333 174.700 -0.010 0.000 1.035 61 T CA 1.970 64.054 62.100 -0.027 0.000 1.154 61 T CB -0.462 68.389 68.868 -0.029 0.000 0.862 61 T HN 0.462 nan 8.240 nan 0.000 0.441 62 D N 0.609 121.011 120.400 0.003 0.000 2.117 62 D HA 0.012 4.665 4.640 0.021 0.000 0.198 62 D C 2.412 178.728 176.300 0.026 0.000 0.982 62 D CA 1.165 55.172 54.000 0.012 0.000 0.828 62 D CB -0.825 39.982 40.800 0.012 0.000 0.967 62 D HN 0.482 nan 8.370 nan 0.000 0.464 63 G N 0.540 109.364 108.800 0.039 0.000 2.432 63 G HA2 -0.255 3.718 3.960 0.021 0.000 0.219 63 G HA3 -0.255 3.718 3.960 0.021 0.000 0.219 63 G C 1.553 176.515 174.900 0.104 0.000 1.135 63 G CA 0.502 45.644 45.100 0.070 0.000 0.767 63 G HN 0.205 nan 8.290 nan 0.000 0.550 64 M N 0.774 120.385 119.600 0.019 0.000 2.117 64 M HA 0.049 4.541 4.480 0.021 0.000 0.262 64 M C 2.617 178.960 176.300 0.071 0.000 1.065 64 M CA 1.544 56.822 55.300 -0.036 0.000 1.114 64 M CB -0.029 32.520 32.600 -0.086 0.000 1.361 64 M HN 0.280 nan 8.290 nan 0.000 0.408 65 A N -1.066 121.782 122.820 0.047 0.000 2.235 65 A HA 0.007 4.340 4.320 0.021 0.000 0.208 65 A C 1.830 179.442 177.584 0.046 0.000 1.172 65 A CA 1.180 53.242 52.037 0.042 0.000 0.786 65 A CB -0.423 18.587 19.000 0.017 0.000 0.804 65 A HN 0.546 nan 8.150 nan 0.000 0.479 66 S N -0.801 114.939 115.700 0.067 0.000 2.524 66 S HA 0.411 4.894 4.470 0.021 0.000 0.216 66 S C 1.161 175.719 174.600 -0.069 0.000 0.987 66 S CA 0.535 58.742 58.200 0.011 0.000 0.909 66 S CB -0.234 62.972 63.200 0.011 0.000 0.781 66 S HN 1.559 nan 8.310 nan 0.000 0.521 67 G N 1.190 109.936 108.800 -0.091 0.000 2.860 67 G HA2 -0.219 3.754 3.960 0.021 0.000 0.553 67 G HA3 -0.219 3.754 3.960 0.021 0.000 0.553 67 G C 0.278 174.673 174.900 -0.842 0.000 1.439 67 G CA -0.296 44.576 45.100 -0.379 0.000 0.879 67 G HN 0.257 nan 8.290 nan 0.000 0.545 68 L N 0.794 121.515 121.223 -0.837 0.000 2.141 68 L HA 0.021 4.374 4.340 0.021 0.000 0.209 68 L C 2.837 179.519 176.870 -0.312 0.000 1.094 68 L CA 2.355 56.798 54.840 -0.662 0.000 0.763 68 L CB -0.305 41.527 42.059 -0.379 0.000 0.908 68 L HN 0.812 nan 8.230 nan 0.000 0.437 69 D N -0.944 119.328 120.400 -0.215 0.000 2.310 69 D HA -0.210 4.442 4.640 0.021 0.000 0.212 69 D C 1.685 177.926 176.300 -0.098 0.000 0.965 69 D CA 0.841 54.772 54.000 -0.116 0.000 0.879 69 D CB -0.017 40.735 40.800 -0.080 0.000 0.921 69 D HN 0.168 nan 8.370 nan 0.000 0.510 70 K N 0.068 120.382 120.400 -0.144 0.000 2.367 70 K HA 0.030 4.363 4.320 0.021 0.000 0.194 70 K C -0.207 176.347 176.600 -0.078 0.000 1.027 70 K CA 0.010 56.242 56.287 -0.093 0.000 1.075 70 K CB 0.304 32.753 32.500 -0.086 0.000 0.845 70 K HN -0.119 nan 8.250 nan 0.000 0.529 71 D N -0.485 119.834 120.400 -0.135 0.000 2.907 71 D HA -0.216 4.436 4.640 0.021 0.000 0.226 71 D C -0.866 175.474 176.300 0.066 0.000 1.141 71 D CA 0.603 54.585 54.000 -0.029 0.000 0.779 71 D CB -1.354 39.495 40.800 0.082 0.000 1.095 71 D HN 0.254 nan 8.370 nan 0.000 0.430 72 Y N -2.517 117.740 120.300 -0.072 0.000 3.721 72 Y HA -0.277 4.285 4.550 0.020 0.000 0.218 72 Y C 0.519 176.380 175.900 -0.066 0.000 1.188 72 Y CA 0.699 58.742 58.100 -0.095 0.000 1.607 72 Y CB -1.653 36.716 38.460 -0.152 0.000 1.496 72 Y HN 0.365 nan 8.280 nan 0.000 0.626 73 L N -0.128 121.122 121.223 0.044 0.000 2.408 73 L HA 0.384 4.737 4.340 0.021 0.000 0.268 73 L C 0.281 177.131 176.870 -0.034 0.000 0.986 73 L CA -1.132 53.687 54.840 -0.034 0.000 0.820 73 L CB 2.133 44.085 42.059 -0.178 0.000 1.303 73 L HN -0.031 nan 8.230 nan 0.000 0.411 74 K N 4.474 124.860 120.400 -0.024 0.000 2.379 74 K HA 0.228 4.561 4.320 0.021 0.000 0.284 74 K C -2.202 174.384 176.600 -0.023 0.000 1.044 74 K CA -1.336 54.942 56.287 -0.015 0.000 0.974 74 K CB 0.780 33.278 32.500 -0.004 0.000 0.962 74 K HN 0.221 nan 8.250 nan 0.000 0.474 75 P HA 0.026 nan 4.420 nan 0.000 0.267 75 P C -1.089 176.212 177.300 0.003 0.000 1.205 75 P CA 0.243 63.340 63.100 -0.004 0.000 0.765 75 P CB 0.320 32.021 31.700 0.001 0.000 0.828 76 D N 0.116 120.523 120.400 0.011 0.000 2.828 76 D HA -0.154 4.498 4.640 0.021 0.000 0.241 76 D C -0.457 175.849 176.300 0.011 0.000 1.142 76 D CA 1.146 55.157 54.000 0.019 0.000 0.755 76 D CB -1.217 39.595 40.800 0.020 0.000 1.014 76 D HN 0.363 nan 8.370 nan 0.000 0.420 77 D N -0.290 120.111 120.400 0.003 0.000 2.396 77 D HA 0.210 4.863 4.640 0.021 0.000 0.225 77 D C 1.030 177.336 176.300 0.011 0.000 1.121 77 D CA -0.165 53.835 54.000 0.001 0.000 0.853 77 D CB 0.756 41.546 40.800 -0.017 0.000 1.043 77 D HN 0.155 nan 8.370 nan 0.000 0.500 78 S N 3.755 119.465 115.700 0.016 0.000 2.419 78 S HA -0.210 4.273 4.470 0.021 0.000 0.235 78 S C 1.704 176.319 174.600 0.024 0.000 1.019 78 S CA 0.761 58.974 58.200 0.022 0.000 0.982 78 S CB -0.012 63.201 63.200 0.021 0.000 0.789 78 S HN 0.512 nan 8.310 nan 0.000 0.490 79 R N 0.670 121.185 120.500 0.024 0.000 2.189 79 R HA 0.123 4.476 4.340 0.021 0.000 0.218 79 R C -0.088 176.231 176.300 0.031 0.000 1.074 79 R CA 0.405 56.526 56.100 0.035 0.000 0.991 79 R CB -0.224 30.100 30.300 0.041 0.000 0.883 79 R HN 0.251 nan 8.270 nan 0.000 0.457 80 V N 2.213 122.133 119.914 0.010 0.000 2.372 80 V HA 0.033 4.166 4.120 0.021 0.000 0.261 80 V C 1.399 177.484 176.094 -0.014 0.000 1.055 80 V CA 0.147 62.434 62.300 -0.020 0.000 0.930 80 V CB 0.842 32.628 31.823 -0.062 0.000 1.031 80 V HN 0.219 nan 8.190 nan 0.000 0.479 81 I N 3.661 124.195 120.570 -0.061 0.000 2.315 81 I HA 0.059 4.242 4.170 0.021 0.000 0.248 81 I C 1.133 177.180 176.117 -0.116 0.000 1.117 81 I CA 1.395 62.632 61.300 -0.105 0.000 1.404 81 I CB 0.051 37.922 38.000 -0.215 0.000 1.071 81 I HN 0.726 nan 8.210 nan 0.000 0.419 82 A N -0.432 122.327 122.820 -0.103 0.000 2.597 82 A HA 0.676 5.008 4.320 0.021 0.000 0.292 82 A C -1.308 176.398 177.584 0.203 0.000 1.057 82 A CA -0.498 51.554 52.037 0.024 0.000 0.674 82 A CB 0.910 19.824 19.000 -0.144 0.000 1.278 82 A HN 0.480 nan 8.150 nan 0.000 0.416 83 H N -1.813 117.342 119.070 0.142 0.000 3.005 83 H HA 0.727 5.295 4.556 0.020 0.000 0.311 83 H C -0.297 175.153 175.328 0.203 0.000 1.366 83 H CA -0.208 55.960 56.048 0.201 0.000 1.210 83 H CB 0.713 30.515 29.762 0.067 0.000 1.894 83 H HN 1.051 nan 8.280 nan 0.000 0.520 84 T N -0.954 113.760 114.554 0.267 0.000 2.888 84 T HA 0.457 4.819 4.350 0.021 0.000 0.283 84 T C 0.225 175.055 174.700 0.217 0.000 1.013 84 T CA -1.134 61.048 62.100 0.136 0.000 0.938 84 T CB 1.344 70.319 68.868 0.178 0.000 1.298 84 T HN 0.644 nan 8.240 nan 0.000 0.580 85 K N -0.530 119.968 120.400 0.163 0.000 2.098 85 K HA 0.497 4.829 4.320 0.021 0.000 0.244 85 K C -0.638 176.097 176.600 0.226 0.000 1.014 85 K CA -0.830 55.568 56.287 0.184 0.000 0.917 85 K CB 0.510 33.080 32.500 0.117 0.000 1.072 85 K HN 0.407 nan 8.250 nan 0.000 0.477 86 L N 4.188 125.541 121.223 0.217 0.000 2.369 86 L HA 0.249 4.601 4.340 0.021 0.000 0.279 86 L C -0.246 176.753 176.870 0.214 0.000 1.108 86 L CA 0.353 55.349 54.840 0.259 0.000 0.852 86 L CB -0.124 42.094 42.059 0.264 0.000 1.169 86 L HN 0.449 nan 8.230 nan 0.000 0.452 87 I N 1.315 122.024 120.570 0.232 0.000 3.501 87 I HA 1.003 5.185 4.170 0.021 0.000 0.297 87 I C 0.324 176.553 176.117 0.187 0.000 1.199 87 I CA -0.631 60.778 61.300 0.183 0.000 0.987 87 I CB 1.637 39.748 38.000 0.185 0.000 1.365 87 I HN 0.561 nan 8.210 nan 0.000 0.574 88 G N 0.261 109.118 108.800 0.095 0.000 2.788 88 G HA2 0.438 4.411 3.960 0.021 0.000 0.293 88 G HA3 0.438 4.411 3.960 0.021 0.000 0.293 88 G C -1.005 173.656 174.900 -0.399 0.000 1.392 88 G CA -0.370 44.682 45.100 -0.080 0.000 0.810 88 G HN 0.974 nan 8.290 nan 0.000 0.508 89 S N -0.782 114.414 115.700 -0.840 0.000 3.332 89 S HA 0.273 4.756 4.470 0.021 0.000 0.395 89 S C 1.675 176.129 174.600 -0.244 0.000 1.180 89 S CA 0.994 58.819 58.200 -0.625 0.000 0.985 89 S CB -0.005 62.988 63.200 -0.345 0.000 0.694 89 S HN 2.736 nan 8.310 nan 0.000 0.502 90 G N 2.410 111.133 108.800 -0.128 0.000 2.302 90 G HA2 -0.304 3.669 3.960 0.021 0.000 0.263 90 G HA3 -0.304 3.669 3.960 0.021 0.000 0.263 90 G C -0.090 174.807 174.900 -0.006 0.000 0.995 90 G CA 0.544 45.620 45.100 -0.039 0.000 0.622 90 G HN 0.856 nan 8.290 nan 0.000 0.538 91 E N 0.672 120.871 120.200 -0.001 0.000 2.349 91 E HA 0.580 4.942 4.350 0.021 0.000 0.262 91 E C 0.134 176.771 176.600 0.062 0.000 1.088 91 E CA -0.375 56.043 56.400 0.029 0.000 0.899 91 E CB 0.643 30.364 29.700 0.035 0.000 1.044 91 E HN 0.163 nan 8.360 nan 0.000 0.420 92 K N 1.162 121.592 120.400 0.049 0.000 2.352 92 K HA 0.593 4.926 4.320 0.021 0.000 0.240 92 K C -1.187 175.440 176.600 0.046 0.000 1.017 92 K CA -0.946 55.371 56.287 0.050 0.000 0.851 92 K CB 1.472 33.983 32.500 0.020 0.000 1.261 92 K HN 0.425 nan 8.250 nan 0.000 0.451 93 D N -0.755 119.667 120.400 0.035 0.000 2.795 93 D HA 0.268 4.921 4.640 0.021 0.000 0.206 93 D C -1.348 174.938 176.300 -0.023 0.000 1.278 93 D CA -0.020 53.992 54.000 0.020 0.000 0.839 93 D CB 1.251 42.086 40.800 0.057 0.000 1.700 93 D HN 0.361 nan 8.370 nan 0.000 0.549 94 S N 0.746 116.414 115.700 -0.054 0.000 2.690 94 S HA 0.845 5.328 4.470 0.021 0.000 0.291 94 S C -0.989 173.553 174.600 -0.098 0.000 1.138 94 S CA -0.770 57.366 58.200 -0.107 0.000 1.013 94 S CB 1.990 65.121 63.200 -0.116 0.000 1.053 94 S HN 0.409 nan 8.310 nan 0.000 0.539 95 V N 1.519 121.355 119.914 -0.129 0.000 2.891 95 V HA 0.600 4.733 4.120 0.021 0.000 0.304 95 V C -1.287 174.780 176.094 -0.045 0.000 1.171 95 V CA -0.218 62.049 62.300 -0.055 0.000 0.943 95 V CB 2.213 34.044 31.823 0.014 0.000 1.037 95 V HN 0.928 nan 8.190 nan 0.000 0.427 96 T N 7.690 122.241 114.554 -0.005 0.000 2.807 96 T HA 0.792 5.155 4.350 0.021 0.000 0.279 96 T C -0.857 173.913 174.700 0.115 0.000 0.993 96 T CA -0.138 61.937 62.100 -0.042 0.000 0.970 96 T CB 1.012 69.821 68.868 -0.098 0.000 0.950 96 T HN 0.796 nan 8.240 nan 0.000 0.441 97 F N -0.524 119.436 119.950 0.016 0.000 2.626 97 F HA 0.616 5.154 4.527 0.018 0.000 0.311 97 F C -0.817 175.014 175.800 0.051 0.000 1.088 97 F CA -1.377 56.650 58.000 0.044 0.000 0.949 97 F CB 1.098 40.146 39.000 0.081 0.000 1.322 97 F HN 0.253 nan 8.300 nan 0.000 0.461 98 D N 2.182 122.714 120.400 0.220 0.000 2.343 98 D HA 0.112 4.765 4.640 0.021 0.000 0.255 98 D C 1.151 177.566 176.300 0.192 0.000 1.187 98 D CA 0.054 54.126 54.000 0.120 0.000 0.875 98 D CB 2.448 43.308 40.800 0.101 0.000 1.136 98 D HN 0.508 nan 8.370 nan 0.000 0.469 99 V N 2.746 122.703 119.914 0.070 0.000 2.867 99 V HA -0.215 3.918 4.120 0.021 0.000 0.260 99 V C 2.284 178.429 176.094 0.086 0.000 1.099 99 V CA 1.908 64.255 62.300 0.078 0.000 1.122 99 V CB -0.405 31.422 31.823 0.006 0.000 0.708 99 V HN 0.591 nan 8.190 nan 0.000 0.490 100 S N -0.828 114.918 115.700 0.077 0.000 2.607 100 S HA 0.004 4.487 4.470 0.021 0.000 0.224 100 S C 1.536 176.179 174.600 0.071 0.000 0.969 100 S CA 0.179 58.417 58.200 0.064 0.000 0.927 100 S CB -0.188 63.043 63.200 0.052 0.000 0.772 100 S HN 0.550 nan 8.310 nan 0.000 0.533 101 K N 0.917 121.371 120.400 0.090 0.000 2.400 101 K HA 0.297 4.630 4.320 0.021 0.000 0.194 101 K C 0.243 176.857 176.600 0.024 0.000 1.033 101 K CA 0.160 56.484 56.287 0.063 0.000 1.021 101 K CB -0.060 32.481 32.500 0.069 0.000 0.808 101 K HN 0.475 nan 8.250 nan 0.000 0.505 102 L N 2.031 123.267 121.223 0.021 0.000 2.317 102 L HA 0.345 4.697 4.340 0.021 0.000 0.281 102 L C -0.145 176.796 176.870 0.120 0.000 1.024 102 L CA -0.939 53.897 54.840 -0.008 0.000 0.810 102 L CB 1.278 43.264 42.059 -0.121 0.000 1.240 102 L HN -0.050 nan 8.230 nan 0.000 0.427 103 K N 1.384 121.924 120.400 0.234 0.000 2.375 103 K HA 0.495 4.828 4.320 0.021 0.000 0.249 103 K C -0.837 175.870 176.600 0.179 0.000 0.942 103 K CA -0.877 55.511 56.287 0.169 0.000 0.806 103 K CB 2.156 34.738 32.500 0.135 0.000 1.227 103 K HN 0.528 nan 8.250 nan 0.000 0.430 104 E N 1.176 121.440 120.200 0.108 0.000 2.373 104 E HA 0.298 4.661 4.350 0.021 0.000 0.263 104 E C 0.335 176.959 176.600 0.042 0.000 1.073 104 E CA -0.284 56.165 56.400 0.081 0.000 0.894 104 E CB 0.884 30.619 29.700 0.057 0.000 1.008 104 E HN 0.975 nan 8.360 nan 0.000 0.420 105 G N 1.157 109.964 108.800 0.011 0.000 2.141 105 G HA2 -0.276 3.696 3.960 0.021 0.000 0.231 105 G HA3 -0.276 3.696 3.960 0.021 0.000 0.231 105 G C -0.104 174.755 174.900 -0.068 0.000 0.984 105 G CA 0.370 45.458 45.100 -0.020 0.000 0.660 105 G HN 0.604 nan 8.290 nan 0.000 0.525 106 E N -0.204 119.922 120.200 -0.124 0.000 2.266 106 E HA 0.562 4.925 4.350 0.021 0.000 0.268 106 E C -0.529 175.762 176.600 -0.515 0.000 0.879 106 E CA -0.776 55.433 56.400 -0.319 0.000 0.762 106 E CB 1.103 30.573 29.700 -0.384 0.000 1.199 106 E HN 0.070 nan 8.360 nan 0.000 0.422 107 Q N 2.967 122.471 119.800 -0.493 0.000 2.290 107 Q HA 0.245 4.598 4.340 0.021 0.000 0.259 107 Q C -1.600 174.080 176.000 -0.534 0.000 0.941 107 Q CA -0.475 55.096 55.803 -0.388 0.000 0.912 107 Q CB 0.830 29.451 28.738 -0.195 0.000 1.244 107 Q HN 0.506 nan 8.270 nan 0.000 0.441 108 Y N 1.941 122.246 120.300 0.009 0.000 2.409 108 Y HA 0.460 5.022 4.550 0.019 0.000 0.339 108 Y C 0.317 176.226 175.900 0.016 0.000 1.033 108 Y CA -0.771 57.338 58.100 0.015 0.000 1.094 108 Y CB 1.455 39.931 38.460 0.027 0.000 1.210 108 Y HN 0.396 nan 8.280 nan 0.000 0.456 109 M N 4.402 124.105 119.600 0.172 0.000 2.393 109 M HA 0.361 4.854 4.480 0.021 0.000 0.316 109 M C -1.109 175.298 176.300 0.178 0.000 1.087 109 M CA -0.938 54.417 55.300 0.091 0.000 0.937 109 M CB 1.353 33.969 32.600 0.027 0.000 1.668 109 M HN 0.636 nan 8.290 nan 0.000 0.438 110 F N 2.732 122.683 119.950 0.002 0.000 2.480 110 F HA 0.944 5.482 4.527 0.019 0.000 0.329 110 F C -1.141 174.668 175.800 0.015 0.000 1.091 110 F CA -1.156 56.624 58.000 -0.365 0.000 0.972 110 F CB 1.010 39.545 39.000 -0.775 0.000 1.150 110 F HN 0.535 nan 8.300 nan 0.000 0.467 111 F N 1.080 121.011 119.950 -0.033 0.000 2.877 111 F HA 0.635 5.174 4.527 0.020 0.000 0.319 111 F C -1.633 174.344 175.800 0.296 0.000 1.174 111 F CA -1.977 56.130 58.000 0.177 0.000 0.903 111 F CB 0.594 39.607 39.000 0.023 0.000 1.357 111 F HN 0.857 nan 8.300 nan 0.000 0.472 112 C N 1.073 120.717 119.300 0.574 0.000 2.455 112 C HA 0.695 5.168 4.460 0.021 0.000 0.320 112 C C 1.073 176.281 174.990 0.363 0.000 1.226 112 C CA 0.545 59.812 59.018 0.415 0.000 1.569 112 C CB 0.997 28.984 27.740 0.411 0.000 2.200 112 C HN 1.110 nan 8.230 nan 0.000 0.491 113 T N 1.499 116.210 114.554 0.262 0.000 3.086 113 T HA 0.178 4.540 4.350 0.021 0.000 0.250 113 T C 0.204 174.869 174.700 -0.058 0.000 1.074 113 T CA -0.145 62.054 62.100 0.165 0.000 0.988 113 T CB -0.380 68.585 68.868 0.162 0.000 0.988 113 T HN 0.642 nan 8.240 nan 0.000 0.530 114 F N 4.133 123.956 119.950 -0.211 0.000 2.578 114 F HA 0.319 4.859 4.527 0.020 0.000 0.381 114 F C -2.237 173.120 175.800 -0.738 0.000 1.069 114 F CA -2.771 54.885 58.000 -0.575 0.000 1.231 114 F CB 0.246 38.898 39.000 -0.580 0.000 1.086 114 F HN -0.019 nan 8.300 nan 0.000 0.564 115 P HA 0.007 nan 4.420 nan 0.000 0.257 115 P C 0.606 177.855 177.300 -0.084 0.000 1.144 115 P CA 1.948 64.808 63.100 -0.399 0.000 0.761 115 P CB -0.021 31.408 31.700 -0.452 0.000 0.734 116 G N 3.154 111.924 108.800 -0.051 0.000 2.284 116 G HA2 -0.362 3.610 3.960 0.021 0.000 0.261 116 G HA3 -0.362 3.610 3.960 0.021 0.000 0.261 116 G C 0.894 175.860 174.900 0.110 0.000 0.997 116 G CA 0.810 45.934 45.100 0.040 0.000 0.621 116 G HN 0.757 nan 8.290 nan 0.000 0.534 117 H N 0.503 119.618 119.070 0.074 0.000 2.470 117 H HA 0.285 4.853 4.556 0.021 0.000 0.289 117 H C 2.705 178.047 175.328 0.024 0.000 1.033 117 H CA 1.202 57.274 56.048 0.040 0.000 1.331 117 H CB -0.312 29.454 29.762 0.008 0.000 1.414 117 H HN 0.411 nan 8.280 nan 0.000 0.545 118 S N 1.365 117.125 115.700 0.100 0.000 2.420 118 S HA -0.243 4.240 4.470 0.021 0.000 0.237 118 S C 2.384 176.989 174.600 0.007 0.000 1.023 118 S CA 0.857 59.098 58.200 0.067 0.000 0.991 118 S CB -0.379 62.814 63.200 -0.012 0.000 0.792 118 S HN 0.675 nan 8.310 nan 0.000 0.488 119 A N 0.401 123.222 122.820 0.002 0.000 2.067 119 A HA 0.178 4.510 4.320 0.021 0.000 0.219 119 A C 1.978 179.555 177.584 -0.012 0.000 1.158 119 A CA 1.042 53.068 52.037 -0.017 0.000 0.661 119 A CB -0.278 18.715 19.000 -0.012 0.000 0.801 119 A HN 0.458 nan 8.150 nan 0.000 0.452 120 L N -2.313 118.911 121.223 0.001 0.000 2.624 120 L HA 0.361 4.714 4.340 0.021 0.000 0.222 120 L C 1.226 178.083 176.870 -0.021 0.000 1.046 120 L CA 0.925 55.754 54.840 -0.019 0.000 0.872 120 L CB 0.224 42.258 42.059 -0.043 0.000 1.190 120 L HN 0.180 nan 8.230 nan 0.000 0.487 121 A N 1.645 124.448 122.820 -0.028 0.000 2.478 121 A HA 0.587 4.919 4.320 0.021 0.000 0.327 121 A C -0.228 177.525 177.584 0.281 0.000 1.431 121 A CA -0.135 51.862 52.037 -0.066 0.000 1.014 121 A CB -0.529 18.204 19.000 -0.445 0.000 1.143 121 A HN 0.264 nan 8.150 nan 0.000 0.532 122 K N 1.159 121.729 120.400 0.284 0.000 2.672 122 K HA 0.782 5.115 4.320 0.021 0.000 0.295 122 K C -0.285 176.061 176.600 -0.422 0.000 1.042 122 K CA -0.417 55.864 56.287 -0.010 0.000 0.869 122 K CB 0.863 33.327 32.500 -0.060 0.000 1.541 122 K HN 1.174 nan 8.250 nan 0.000 0.396 123 G N -0.113 108.108 108.800 -0.966 0.000 2.427 123 G HA2 0.498 4.471 3.960 0.021 0.000 0.306 123 G HA3 0.498 4.471 3.960 0.021 0.000 0.306 123 G C -1.522 172.990 174.900 -0.647 0.000 1.280 123 G CA -0.173 44.368 45.100 -0.931 0.000 0.837 123 G HN 0.935 nan 8.290 nan 0.000 0.482 124 T N -1.987 112.431 114.554 -0.226 0.000 2.885 124 T HA 0.758 5.121 4.350 0.021 0.000 0.285 124 T C -0.883 173.963 174.700 0.244 0.000 1.019 124 T CA -0.660 61.449 62.100 0.016 0.000 1.010 124 T CB 2.004 70.882 68.868 0.017 0.000 1.022 124 T HN 1.036 nan 8.240 nan 0.000 0.466 125 L N 2.029 123.414 121.223 0.269 0.000 2.409 125 L HA 0.741 5.094 4.340 0.021 0.000 0.272 125 L C -0.986 176.042 176.870 0.263 0.000 0.980 125 L CA -0.182 54.836 54.840 0.296 0.000 0.826 125 L CB 2.115 44.378 42.059 0.341 0.000 1.268 125 L HN 1.037 nan 8.230 nan 0.000 0.407 126 T N 4.224 118.882 114.554 0.174 0.000 2.893 126 T HA 0.413 4.775 4.350 0.021 0.000 0.293 126 T C -0.977 173.780 174.700 0.095 0.000 1.027 126 T CA -0.487 61.705 62.100 0.153 0.000 0.988 126 T CB 1.892 70.814 68.868 0.090 0.000 1.043 126 T HN 0.442 nan 8.240 nan 0.000 0.461 127 L N 3.351 124.645 121.223 0.118 0.000 2.282 127 L HA 0.588 4.940 4.340 0.021 0.000 0.287 127 L C 0.062 176.961 176.870 0.049 0.000 1.075 127 L CA 0.322 55.202 54.840 0.067 0.000 0.839 127 L CB -0.434 41.688 42.059 0.104 0.000 1.219 127 L HN 0.561 nan 8.230 nan 0.000 0.434 128 K N 0.000 120.416 120.400 0.027 0.000 2.780 128 K HA 0.000 4.333 4.320 0.021 0.000 0.191 128 K CA 0.000 56.303 56.287 0.026 0.000 0.838 128 K CB 0.000 32.516 32.500 0.027 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543