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 1jvl_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KCVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 E N -0.393 119.808 120.200 0.003 0.000 2.404 2 E HA 0.335 4.686 4.350 0.001 0.000 0.261 2 E C -0.413 176.191 176.600 0.007 0.000 1.074 2 E CA -0.012 56.377 56.400 -0.019 0.000 0.917 2 E CB 0.683 30.365 29.700 -0.029 0.000 0.965 2 E HN 0.571 nan 8.360 nan 0.000 0.433 3 c N 2.314 120.868 118.600 -0.076 0.000 2.778 3 c HA 0.281 4.851 4.570 0.001 0.000 0.252 3 c C -0.236 173.470 174.090 -0.640 0.000 1.693 3 c CA -0.477 55.790 56.329 -0.105 0.000 1.724 3 c CB -1.501 40.969 42.510 -0.067 0.000 3.153 3 c HN 0.613 nan 8.230 nan 0.000 0.493 4 S N -0.699 114.620 115.700 -0.634 0.000 2.596 4 S HA 0.847 5.317 4.470 0.001 0.000 0.270 4 S C -1.488 172.796 174.600 -0.526 0.000 1.155 4 S CA -0.618 57.070 58.200 -0.852 0.000 0.827 4 S CB 1.984 64.882 63.200 -0.503 0.000 1.130 4 S HN 0.366 nan 8.310 nan 0.000 0.467 5 V N 0.801 120.426 119.914 -0.482 0.000 2.969 5 V HA 0.535 4.655 4.120 0.001 0.000 0.304 5 V C -2.096 173.834 176.094 -0.274 0.000 1.192 5 V CA -0.596 61.555 62.300 -0.248 0.000 0.962 5 V CB 2.173 33.939 31.823 -0.095 0.000 1.045 5 V HN 1.061 nan 8.190 nan 0.000 0.428 6 D N 5.939 126.224 120.400 -0.191 0.000 2.233 6 D HA 0.607 5.248 4.640 0.001 0.000 0.240 6 D C -0.507 175.698 176.300 -0.158 0.000 1.074 6 D CA 0.213 54.109 54.000 -0.173 0.000 0.838 6 D CB 2.066 42.797 40.800 -0.115 0.000 1.124 6 D HN 0.482 nan 8.370 nan 0.000 0.475 7 I N 1.391 121.853 120.570 -0.180 0.000 2.608 7 I HA 0.235 4.405 4.170 0.001 0.000 0.295 7 I C -0.170 175.929 176.117 -0.030 0.000 1.049 7 I CA -0.767 60.447 61.300 -0.144 0.000 1.063 7 I CB 2.154 39.962 38.000 -0.321 0.000 1.248 7 I HN -0.011 nan 8.210 nan 0.000 0.424 8 Q N 3.012 122.844 119.800 0.054 0.000 2.365 8 Q HA 0.650 4.990 4.340 0.001 0.000 0.269 8 Q C -0.463 175.626 176.000 0.148 0.000 1.061 8 Q CA -0.850 55.004 55.803 0.085 0.000 0.816 8 Q CB 2.931 31.695 28.738 0.044 0.000 1.325 8 Q HN 0.838 nan 8.270 nan 0.000 0.446 9 G N 1.732 110.549 108.800 0.029 0.000 2.557 9 G HA2 0.460 4.421 3.960 0.001 0.000 0.310 9 G HA3 0.460 4.421 3.960 0.001 0.000 0.310 9 G C -0.771 173.893 174.900 -0.393 0.000 1.328 9 G CA -0.451 44.480 45.100 -0.281 0.000 0.945 9 G HN 0.640 nan 8.290 nan 0.000 0.494 10 N N 0.528 119.030 118.700 -0.330 0.000 2.813 10 N HA 0.338 5.079 4.740 0.001 0.000 0.320 10 N C 0.215 175.700 175.510 -0.042 0.000 1.315 10 N CA -0.924 52.015 53.050 -0.186 0.000 0.871 10 N CB 0.934 39.377 38.487 -0.075 0.000 1.241 10 N HN 0.126 nan 8.380 nan 0.000 0.602 11 D N -1.147 119.274 120.400 0.035 0.000 2.312 11 D HA -0.057 4.584 4.640 0.001 0.000 0.211 11 D C 0.530 176.823 176.300 -0.010 0.000 0.964 11 D CA 1.023 55.059 54.000 0.059 0.000 0.877 11 D CB -0.076 40.766 40.800 0.070 0.000 0.924 11 D HN 0.476 nan 8.370 nan 0.000 0.515 12 Q N -0.156 119.619 119.800 -0.041 0.000 2.373 12 Q HA 0.201 4.542 4.340 0.001 0.000 0.206 12 Q C 0.543 176.469 176.000 -0.123 0.000 0.942 12 Q CA -0.198 55.567 55.803 -0.064 0.000 0.953 12 Q CB -0.293 28.415 28.738 -0.049 0.000 1.022 12 Q HN 0.171 nan 8.270 nan 0.000 0.502 13 M N 0.955 120.453 119.600 -0.169 0.000 2.298 13 M HA -0.306 4.174 4.480 0.001 0.000 0.196 13 M C -1.217 174.866 176.300 -0.360 0.000 0.531 13 M CA 0.627 55.735 55.300 -0.321 0.000 0.459 13 M CB -0.743 31.637 32.600 -0.367 0.000 1.279 13 M HN 0.428 nan 8.290 nan 0.000 0.915 14 Q N -0.392 119.181 119.800 -0.378 0.000 2.418 14 Q HA 0.654 4.994 4.340 0.001 0.000 0.282 14 Q C -1.453 174.388 176.000 -0.266 0.000 1.044 14 Q CA -1.098 54.525 55.803 -0.300 0.000 0.813 14 Q CB 1.323 29.987 28.738 -0.123 0.000 1.428 14 Q HN 0.198 nan 8.270 nan 0.000 0.402 15 F N 2.184 122.101 119.950 -0.056 0.000 2.377 15 F HA 0.233 4.761 4.527 0.001 0.000 0.328 15 F C 1.309 177.128 175.800 0.032 0.000 1.094 15 F CA -1.050 56.959 58.000 0.015 0.000 1.093 15 F CB 1.056 40.170 39.000 0.190 0.000 1.214 15 F HN 0.749 nan 8.300 nan 0.000 0.518 16 N N 0.002 118.852 118.700 0.249 0.000 2.362 16 N HA 0.009 4.750 4.740 0.001 0.000 0.211 16 N C -0.267 175.324 175.510 0.135 0.000 1.170 16 N CA 0.241 53.373 53.050 0.137 0.000 0.828 16 N CB 0.324 38.858 38.487 0.079 0.000 1.034 16 N HN 0.544 nan 8.380 nan 0.000 0.475 17 T N -0.347 114.331 114.554 0.207 0.000 2.977 17 T HA 0.261 4.611 4.350 0.001 0.000 0.345 17 T C -0.986 173.920 174.700 0.343 0.000 1.562 17 T CA -0.793 61.429 62.100 0.203 0.000 1.090 17 T CB 0.409 69.357 68.868 0.133 0.000 1.383 17 T HN 0.430 nan 8.240 nan 0.000 0.484 18 N N 1.815 120.689 118.700 0.290 0.000 2.170 18 N HA 0.548 5.288 4.740 0.001 0.000 0.222 18 N C -0.139 175.534 175.510 0.272 0.000 1.218 18 N CA -0.691 52.523 53.050 0.274 0.000 0.889 18 N CB 1.106 39.673 38.487 0.135 0.000 1.083 18 N HN 0.610 nan 8.380 nan 0.000 0.520 19 A N 1.006 124.032 122.820 0.343 0.000 2.488 19 A HA 0.634 4.954 4.320 0.001 0.000 0.295 19 A C -1.468 176.285 177.584 0.282 0.000 1.045 19 A CA -0.562 51.657 52.037 0.304 0.000 0.703 19 A CB 1.288 20.387 19.000 0.165 0.000 1.271 19 A HN 0.223 nan 8.150 nan 0.000 0.400 20 I N 1.482 122.230 120.570 0.297 0.000 2.498 20 I HA 0.467 4.638 4.170 0.001 0.000 0.290 20 I C -0.427 175.742 176.117 0.086 0.000 1.032 20 I CA -0.391 61.004 61.300 0.157 0.000 1.073 20 I CB 2.738 40.809 38.000 0.118 0.000 1.251 20 I HN 0.587 nan 8.210 nan 0.000 0.426 21 T N 5.300 119.871 114.554 0.027 0.000 2.786 21 T HA 0.424 4.775 4.350 0.001 0.000 0.283 21 T C -0.387 174.244 174.700 -0.115 0.000 0.992 21 T CA -0.421 61.671 62.100 -0.013 0.000 0.954 21 T CB 1.660 70.542 68.868 0.024 0.000 0.934 21 T HN 0.147 nan 8.240 nan 0.000 0.440 22 V N 4.119 123.911 119.914 -0.203 0.000 2.350 22 V HA 0.252 4.372 4.120 0.001 0.000 0.276 22 V C 0.455 176.483 176.094 -0.110 0.000 1.028 22 V CA -0.929 61.172 62.300 -0.331 0.000 0.860 22 V CB 1.366 32.885 31.823 -0.506 0.000 0.990 22 V HN 0.839 nan 8.190 nan 0.000 0.453 23 D N 4.274 124.654 120.400 -0.034 0.000 2.383 23 D HA 0.071 4.712 4.640 0.001 0.000 0.252 23 D C 1.053 177.352 176.300 -0.001 0.000 1.166 23 D CA -0.141 53.859 54.000 0.001 0.000 0.879 23 D CB 1.089 41.904 40.800 0.025 0.000 1.164 23 D HN 0.480 nan 8.370 nan 0.000 0.462 24 K N 1.311 121.713 120.400 0.003 0.000 2.442 24 K HA -0.113 4.207 4.320 0.001 0.000 0.199 24 K C 1.759 178.365 176.600 0.009 0.000 1.044 24 K CA 0.824 57.116 56.287 0.008 0.000 0.941 24 K CB 0.062 32.571 32.500 0.015 0.000 0.759 24 K HN 0.380 nan 8.250 nan 0.000 0.472 25 S N -0.238 115.468 115.700 0.010 0.000 2.527 25 S HA -0.003 4.467 4.470 0.001 0.000 0.222 25 S C 0.970 175.574 174.600 0.006 0.000 0.985 25 S CA -0.325 57.880 58.200 0.008 0.000 0.921 25 S CB -0.320 62.885 63.200 0.007 0.000 0.772 25 S HN 0.139 nan 8.310 nan 0.000 0.529 26 c N 3.087 121.695 118.600 0.012 0.000 2.637 26 c HA 0.401 4.972 4.570 0.001 0.000 0.418 26 c C 1.706 175.794 174.090 -0.003 0.000 1.319 26 c CA -0.618 55.719 56.329 0.013 0.000 1.949 26 c CB 0.638 43.183 42.510 0.058 0.000 2.639 26 c HN 0.463 nan 8.230 nan 0.000 0.594 27 K N 1.188 121.578 120.400 -0.017 0.000 2.276 27 K HA 0.056 4.377 4.320 0.001 0.000 0.198 27 K C 0.669 177.245 176.600 -0.041 0.000 1.052 27 K CA 0.789 57.064 56.287 -0.020 0.000 0.984 27 K CB 0.062 32.550 32.500 -0.020 0.000 0.836 27 K HN 0.905 nan 8.250 nan 0.000 0.490 28 Q N -1.033 118.723 119.800 -0.072 0.000 2.423 28 Q HA 0.522 4.863 4.340 0.001 0.000 0.278 28 Q C -1.477 174.414 176.000 -0.181 0.000 1.097 28 Q CA -0.908 54.811 55.803 -0.140 0.000 0.809 28 Q CB 1.932 30.592 28.738 -0.129 0.000 1.391 28 Q HN -0.093 nan 8.270 nan 0.000 0.428 29 F N 0.715 120.303 119.950 -0.603 0.000 2.547 29 F HA 0.557 5.084 4.527 0.000 0.000 0.316 29 F C -1.327 174.087 175.800 -0.644 0.000 1.121 29 F CA -0.246 57.365 58.000 -0.648 0.000 0.911 29 F CB 2.640 41.148 39.000 -0.820 0.000 1.179 29 F HN 0.644 nan 8.300 nan 0.000 0.443 30 T N 5.217 119.158 114.554 -1.022 0.000 2.829 30 T HA 0.612 4.963 4.350 0.001 0.000 0.280 30 T C -1.138 173.100 174.700 -0.770 0.000 0.999 30 T CA -0.579 61.114 62.100 -0.679 0.000 0.983 30 T CB 1.655 70.237 68.868 -0.477 0.000 0.968 30 T HN 0.330 nan 8.240 nan 0.000 0.446 31 V N 4.630 124.233 119.914 -0.518 0.000 2.378 31 V HA 0.397 4.518 4.120 0.001 0.000 0.288 31 V C -0.399 175.430 176.094 -0.442 0.000 1.016 31 V CA -1.053 60.883 62.300 -0.606 0.000 0.840 31 V CB 1.465 32.659 31.823 -1.049 0.000 0.994 31 V HN 0.780 nan 8.190 nan 0.000 0.431 32 N N 4.621 123.100 118.700 -0.367 0.000 2.437 32 N HA 0.459 5.200 4.740 0.001 0.000 0.259 32 N C -0.865 174.525 175.510 -0.199 0.000 0.983 32 N CA -0.384 52.525 53.050 -0.234 0.000 0.937 32 N CB 2.393 40.769 38.487 -0.186 0.000 1.122 32 N HN 0.507 nan 8.380 nan 0.000 0.499 33 L N 2.147 123.297 121.223 -0.122 0.000 2.307 33 L HA 0.528 4.868 4.340 0.001 0.000 0.284 33 L C -0.104 176.791 176.870 0.042 0.000 1.023 33 L CA -0.255 54.566 54.840 -0.033 0.000 0.810 33 L CB 1.253 43.342 42.059 0.050 0.000 1.231 33 L HN 0.568 nan 8.230 nan 0.000 0.423 34 S N 2.554 118.297 115.700 0.072 0.000 2.599 34 S HA 0.532 5.003 4.470 0.001 0.000 0.287 34 S C -1.021 173.683 174.600 0.174 0.000 1.105 34 S CA -0.718 57.546 58.200 0.107 0.000 0.899 34 S CB 1.507 64.744 63.200 0.061 0.000 1.100 34 S HN 0.745 nan 8.310 nan 0.000 0.482 35 H N 2.671 121.802 119.070 0.101 0.000 2.736 35 H HA 0.424 4.980 4.556 0.001 0.000 0.271 35 H C -2.432 172.944 175.328 0.079 0.000 1.184 35 H CA -2.115 54.008 56.048 0.126 0.000 1.378 35 H CB 1.703 31.546 29.762 0.135 0.000 1.428 35 H HN 0.499 nan 8.280 nan 0.000 0.500 36 P HA 0.114 nan 4.420 nan 0.000 0.255 36 P C 0.743 178.165 177.300 0.203 0.000 1.357 36 P CA 0.096 63.300 63.100 0.174 0.000 0.839 36 P CB 0.282 32.035 31.700 0.089 0.000 1.356 37 G N 0.873 109.920 108.800 0.412 0.000 2.531 37 G HA2 0.171 4.132 3.960 0.001 0.000 0.281 37 G HA3 0.171 4.132 3.960 0.001 0.000 0.281 37 G C 0.345 175.325 174.900 0.134 0.000 1.382 37 G CA -0.467 44.808 45.100 0.292 0.000 1.045 37 G HN 0.055 nan 8.290 nan 0.000 0.533 38 N N -1.780 116.966 118.700 0.077 0.000 2.181 38 N HA 0.202 4.942 4.740 0.001 0.000 0.207 38 N C 0.155 175.647 175.510 -0.030 0.000 1.182 38 N CA -0.228 52.827 53.050 0.009 0.000 0.893 38 N CB 0.626 39.123 38.487 0.018 0.000 1.032 38 N HN 0.193 nan 8.380 nan 0.000 0.513 39 L N 2.455 123.662 121.223 -0.026 0.000 2.395 39 L HA 0.406 4.746 4.340 0.001 0.000 0.269 39 L C -1.917 174.868 176.870 -0.142 0.000 1.133 39 L CA -1.837 52.971 54.840 -0.054 0.000 0.812 39 L CB 0.543 42.592 42.059 -0.018 0.000 1.125 39 L HN -0.069 nan 8.230 nan 0.000 0.452 40 P HA 0.022 nan 4.420 nan 0.000 0.274 40 P C -0.056 177.185 177.300 -0.098 0.000 1.246 40 P CA -0.527 62.515 63.100 -0.097 0.000 0.795 40 P CB 1.004 32.683 31.700 -0.035 0.000 1.006 41 K N 0.950 121.313 120.400 -0.062 0.000 2.103 41 K HA -0.173 4.148 4.320 0.001 0.000 0.207 41 K C 1.792 178.471 176.600 0.132 0.000 1.048 41 K CA 2.296 58.585 56.287 0.004 0.000 0.930 41 K CB -0.597 31.936 32.500 0.054 0.000 0.716 41 K HN 0.635 nan 8.250 nan 0.000 0.444 42 C N -0.944 118.445 119.300 0.148 0.000 2.432 42 C HA 0.066 4.526 4.460 0.001 0.000 0.282 42 C C 2.175 177.373 174.990 0.345 0.000 1.388 42 C CA 0.019 59.193 59.018 0.260 0.000 1.777 42 C CB -0.678 27.149 27.740 0.145 0.000 1.882 42 C HN 0.223 nan 8.230 nan 0.000 0.520 43 V N -0.658 119.342 119.914 0.145 0.000 3.151 43 V HA 0.274 4.394 4.120 0.001 0.000 0.241 43 V C 1.264 177.230 176.094 -0.212 0.000 1.173 43 V CA 1.067 63.424 62.300 0.096 0.000 1.154 43 V CB 0.016 31.868 31.823 0.049 0.000 0.898 43 V HN 0.471 nan 8.190 nan 0.000 0.473 44 M N 1.333 120.720 119.600 -0.355 0.000 3.320 44 M HA 0.558 5.038 4.480 0.001 0.000 0.414 44 M C 0.240 176.161 176.300 -0.631 0.000 1.553 44 M CA -0.490 54.521 55.300 -0.480 0.000 0.742 44 M CB 0.233 32.739 32.600 -0.157 0.000 1.434 44 M HN 0.156 nan 8.290 nan 0.000 0.505 45 G N 0.519 108.844 108.800 -0.792 0.000 2.467 45 G HA2 0.469 4.429 3.960 0.001 0.000 0.257 45 G HA3 0.469 4.429 3.960 0.001 0.000 0.257 45 G C -0.907 173.809 174.900 -0.306 0.000 1.227 45 G CA -0.135 44.773 45.100 -0.321 0.000 0.835 45 G HN 0.603 nan 8.290 nan 0.000 0.556 46 H N 0.534 119.755 119.070 0.251 0.000 2.768 46 H HA 0.396 4.952 4.556 0.000 0.000 0.371 46 H C -0.338 175.189 175.328 0.331 0.000 1.151 46 H CA -0.811 55.399 56.048 0.270 0.000 1.165 46 H CB 2.423 32.291 29.762 0.176 0.000 1.722 46 H HN 0.695 nan 8.280 nan 0.000 0.543 47 N N 0.335 119.341 118.700 0.511 0.000 2.571 47 N HA 0.208 4.948 4.740 0.001 0.000 0.273 47 N C -1.572 174.267 175.510 0.547 0.000 1.340 47 N CA -0.958 52.365 53.050 0.455 0.000 0.789 47 N CB 1.792 40.495 38.487 0.360 0.000 1.514 47 N HN 0.615 nan 8.380 nan 0.000 0.499 48 W N 1.205 122.650 121.300 0.242 0.000 2.411 48 W HA 0.692 5.352 4.660 0.000 0.000 0.317 48 W C -1.809 174.726 176.519 0.027 0.000 1.030 48 W CA -0.531 56.894 57.345 0.134 0.000 1.239 48 W CB 1.041 30.484 29.460 -0.029 0.000 1.304 48 W HN 0.350 nan 8.180 nan 0.000 0.437 49 V N 7.689 127.267 119.914 -0.559 0.000 2.656 49 V HA 0.483 4.604 4.120 0.001 0.000 0.307 49 V C -0.999 174.353 176.094 -1.236 0.000 1.051 49 V CA -1.055 60.821 62.300 -0.708 0.000 0.893 49 V CB 1.502 32.952 31.823 -0.622 0.000 0.999 49 V HN 0.420 nan 8.190 nan 0.000 0.426 50 L N 4.783 125.491 121.223 -0.859 0.000 2.341 50 L HA 0.927 5.268 4.340 0.001 0.000 0.278 50 L C 0.008 176.718 176.870 -0.267 0.000 1.005 50 L CA 0.583 55.019 54.840 -0.673 0.000 0.818 50 L CB 1.814 43.462 42.059 -0.686 0.000 1.259 50 L HN 0.951 nan 8.230 nan 0.000 0.418 51 S N 1.116 116.810 115.700 -0.011 0.000 2.688 51 S HA 0.708 5.179 4.470 0.001 0.000 0.275 51 S C -0.394 174.371 174.600 0.275 0.000 1.175 51 S CA -0.192 58.105 58.200 0.162 0.000 0.818 51 S CB 0.990 64.349 63.200 0.265 0.000 1.157 51 S HN 0.849 nan 8.310 nan 0.000 0.482 52 T N -1.073 113.614 114.554 0.223 0.000 2.868 52 T HA 0.619 4.970 4.350 0.001 0.000 0.292 52 T C 1.649 176.380 174.700 0.052 0.000 1.028 52 T CA -0.212 61.953 62.100 0.108 0.000 1.059 52 T CB 0.521 69.390 68.868 0.001 0.000 0.991 52 T HN 1.345 nan 8.240 nan 0.000 0.531 53 A N 1.477 124.279 122.820 -0.030 0.000 1.908 53 A HA 0.114 4.435 4.320 0.001 0.000 0.218 53 A C 2.639 180.188 177.584 -0.058 0.000 1.181 53 A CA 1.858 53.870 52.037 -0.042 0.000 0.627 53 A CB -1.530 17.428 19.000 -0.069 0.000 0.818 53 A HN 1.252 nan 8.150 nan 0.000 0.445 54 A N -0.480 122.307 122.820 -0.055 0.000 1.972 54 A HA -0.146 4.174 4.320 0.001 0.000 0.219 54 A C 1.687 179.245 177.584 -0.043 0.000 1.169 54 A CA 1.801 53.808 52.037 -0.051 0.000 0.635 54 A CB -0.391 18.583 19.000 -0.044 0.000 0.810 54 A HN 0.448 nan 8.150 nan 0.000 0.446 55 D N -1.160 119.230 120.400 -0.018 0.000 2.333 55 D HA -0.020 4.621 4.640 0.001 0.000 0.208 55 D C 1.762 178.041 176.300 -0.035 0.000 0.984 55 D CA 0.661 54.659 54.000 -0.004 0.000 0.873 55 D CB -0.202 40.624 40.800 0.044 0.000 0.935 55 D HN 0.546 nan 8.370 nan 0.000 0.521 56 M N 0.607 120.151 119.600 -0.094 0.000 2.110 56 M HA -0.361 4.120 4.480 0.001 0.000 0.257 56 M C 2.167 178.233 176.300 -0.391 0.000 1.071 56 M CA 1.841 56.925 55.300 -0.360 0.000 1.096 56 M CB 0.015 32.309 32.600 -0.510 0.000 1.300 56 M HN -0.168 nan 8.290 nan 0.000 0.411 57 Q N 0.092 119.735 119.800 -0.261 0.000 2.077 57 Q HA -0.125 4.215 4.340 0.001 0.000 0.206 57 Q C 1.870 177.790 176.000 -0.134 0.000 0.989 57 Q CA 2.580 58.265 55.803 -0.198 0.000 0.853 57 Q CB -1.102 27.556 28.738 -0.134 0.000 0.907 57 Q HN 0.710 nan 8.270 nan 0.000 0.418 58 G N -0.792 107.954 108.800 -0.091 0.000 2.418 58 G HA2 -0.202 3.759 3.960 0.001 0.000 0.217 58 G HA3 -0.202 3.759 3.960 0.001 0.000 0.217 58 G C 1.461 176.345 174.900 -0.028 0.000 1.158 58 G CA 1.020 46.091 45.100 -0.048 0.000 0.771 58 G HN 0.318 nan 8.290 nan 0.000 0.545 59 V N 0.414 120.319 119.914 -0.014 0.000 2.343 59 V HA -0.154 3.967 4.120 0.001 0.000 0.247 59 V C 3.007 179.135 176.094 0.056 0.000 1.051 59 V CA 1.406 63.742 62.300 0.060 0.000 1.036 59 V CB -0.304 31.640 31.823 0.201 0.000 0.654 59 V HN 0.243 nan 8.190 nan 0.000 0.451 60 V N -0.164 119.726 119.914 -0.040 0.000 2.358 60 V HA -0.250 3.871 4.120 0.001 0.000 0.246 60 V C 2.559 178.635 176.094 -0.030 0.000 1.047 60 V CA 2.593 64.871 62.300 -0.038 0.000 1.035 60 V CB -0.835 30.885 31.823 -0.171 0.000 0.658 60 V HN 0.614 nan 8.190 nan 0.000 0.452 61 T N -0.336 114.190 114.554 -0.047 0.000 2.737 61 T HA -0.166 4.184 4.350 0.001 0.000 0.265 61 T C 1.627 176.320 174.700 -0.013 0.000 1.038 61 T CA 1.662 63.741 62.100 -0.036 0.000 1.144 61 T CB -0.347 68.496 68.868 -0.041 0.000 0.866 61 T HN 0.469 nan 8.240 nan 0.000 0.434 62 D N 0.768 121.167 120.400 -0.002 0.000 2.224 62 D HA 0.020 4.661 4.640 0.001 0.000 0.205 62 D C 2.295 178.612 176.300 0.029 0.000 0.965 62 D CA 0.889 54.894 54.000 0.009 0.000 0.852 62 D CB -0.666 40.139 40.800 0.008 0.000 0.947 62 D HN 0.473 nan 8.370 nan 0.000 0.494 63 G N 1.062 109.891 108.800 0.048 0.000 2.404 63 G HA2 -0.251 3.709 3.960 0.001 0.000 0.215 63 G HA3 -0.251 3.709 3.960 0.001 0.000 0.215 63 G C 1.553 176.540 174.900 0.144 0.000 1.174 63 G CA 0.654 45.810 45.100 0.093 0.000 0.780 63 G HN 0.200 nan 8.290 nan 0.000 0.537 64 M N 1.020 120.657 119.600 0.062 0.000 2.082 64 M HA -0.084 4.397 4.480 0.001 0.000 0.258 64 M C 2.659 179.014 176.300 0.092 0.000 1.069 64 M CA 2.017 57.322 55.300 0.009 0.000 1.102 64 M CB -0.139 32.411 32.600 -0.084 0.000 1.336 64 M HN 0.272 nan 8.290 nan 0.000 0.404 65 A N -0.918 121.930 122.820 0.046 0.000 2.121 65 A HA -0.070 4.251 4.320 0.001 0.000 0.218 65 A C 2.024 179.625 177.584 0.029 0.000 1.154 65 A CA 1.736 53.790 52.037 0.030 0.000 0.679 65 A CB -0.613 18.391 19.000 0.007 0.000 0.795 65 A HN 0.621 nan 8.150 nan 0.000 0.458 66 S N -1.044 114.680 115.700 0.040 0.000 2.453 66 S HA 0.363 4.834 4.470 0.001 0.000 0.231 66 S C 1.145 175.689 174.600 -0.094 0.000 1.005 66 S CA 0.775 58.965 58.200 -0.015 0.000 0.949 66 S CB -0.424 62.768 63.200 -0.014 0.000 0.774 66 S HN 1.689 nan 8.310 nan 0.000 0.510 67 G N 0.763 109.487 108.800 -0.127 0.000 2.730 67 G HA2 -0.144 3.817 3.960 0.001 0.000 0.686 67 G HA3 -0.144 3.817 3.960 0.001 0.000 0.686 67 G C 0.069 174.390 174.900 -0.966 0.000 1.343 67 G CA -0.267 44.602 45.100 -0.385 0.000 0.826 67 G HN 0.258 nan 8.290 nan 0.000 0.582 68 L N 0.629 121.271 121.223 -0.968 0.000 2.079 68 L HA 0.003 4.344 4.340 0.001 0.000 0.210 68 L C 2.727 179.363 176.870 -0.390 0.000 1.081 68 L CA 3.105 57.464 54.840 -0.802 0.000 0.752 68 L CB -0.519 41.355 42.059 -0.307 0.000 0.896 68 L HN 0.831 nan 8.230 nan 0.000 0.433 69 D N -1.523 118.720 120.400 -0.262 0.000 2.310 69 D HA -0.197 4.443 4.640 0.001 0.000 0.212 69 D C 1.042 177.265 176.300 -0.128 0.000 0.965 69 D CA 0.802 54.715 54.000 -0.144 0.000 0.879 69 D CB -0.173 40.566 40.800 -0.101 0.000 0.921 69 D HN 0.313 nan 8.370 nan 0.000 0.510 70 K N 0.353 120.642 120.400 -0.184 0.000 2.399 70 K HA 0.063 4.384 4.320 0.001 0.000 0.204 70 K C -0.282 176.253 176.600 -0.108 0.000 1.023 70 K CA -0.268 55.948 56.287 -0.120 0.000 1.127 70 K CB 0.470 32.905 32.500 -0.107 0.000 0.856 70 K HN -0.105 nan 8.250 nan 0.000 0.514 71 D N 0.149 120.464 120.400 -0.143 0.000 2.945 71 D HA -0.217 4.424 4.640 0.001 0.000 0.225 71 D C -0.885 175.448 176.300 0.055 0.000 1.158 71 D CA 0.631 54.615 54.000 -0.026 0.000 0.805 71 D CB -1.620 39.217 40.800 0.062 0.000 1.098 71 D HN 0.267 nan 8.370 nan 0.000 0.426 72 Y N -2.529 117.763 120.300 -0.012 0.000 3.389 72 Y HA -0.259 4.292 4.550 0.001 0.000 0.213 72 Y C 0.188 176.076 175.900 -0.020 0.000 1.272 72 Y CA 0.600 58.678 58.100 -0.037 0.000 1.444 72 Y CB -1.459 36.968 38.460 -0.056 0.000 1.445 72 Y HN 0.321 nan 8.280 nan 0.000 0.583 73 L N 0.229 121.482 121.223 0.050 0.000 2.464 73 L HA 0.328 4.669 4.340 0.001 0.000 0.266 73 L C 0.152 177.013 176.870 -0.016 0.000 0.965 73 L CA -1.109 53.734 54.840 0.004 0.000 0.833 73 L CB 2.088 44.090 42.059 -0.096 0.000 1.296 73 L HN 0.045 nan 8.230 nan 0.000 0.405 74 K N 3.908 124.306 120.400 -0.003 0.000 2.451 74 K HA 0.218 4.538 4.320 0.001 0.000 0.280 74 K C -2.345 174.245 176.600 -0.017 0.000 1.020 74 K CA -1.076 55.206 56.287 -0.007 0.000 1.008 74 K CB 0.858 33.359 32.500 0.002 0.000 0.917 74 K HN 0.183 nan 8.250 nan 0.000 0.478 75 P HA -0.007 nan 4.420 nan 0.000 0.269 75 P C -1.165 176.135 177.300 0.000 0.000 1.209 75 P CA 0.293 63.387 63.100 -0.009 0.000 0.776 75 P CB 0.388 32.084 31.700 -0.006 0.000 0.876 76 D N -0.485 119.921 120.400 0.009 0.000 2.708 76 D HA -0.184 4.457 4.640 0.001 0.000 0.236 76 D C -0.263 176.046 176.300 0.015 0.000 1.146 76 D CA 1.015 55.025 54.000 0.017 0.000 0.662 76 D CB -1.120 39.690 40.800 0.016 0.000 1.059 76 D HN 0.430 nan 8.370 nan 0.000 0.428 77 D N 0.521 120.927 120.400 0.010 0.000 2.352 77 D HA 0.121 4.761 4.640 0.001 0.000 0.245 77 D C 1.286 177.601 176.300 0.025 0.000 1.224 77 D CA 0.037 54.045 54.000 0.013 0.000 0.879 77 D CB 0.733 41.536 40.800 0.004 0.000 1.057 77 D HN 0.116 nan 8.370 nan 0.000 0.491 78 S N 3.533 119.250 115.700 0.028 0.000 2.555 78 S HA -0.063 4.407 4.470 0.001 0.000 0.230 78 S C 1.519 176.143 174.600 0.040 0.000 0.978 78 S CA 0.259 58.480 58.200 0.035 0.000 0.934 78 S CB 0.062 63.281 63.200 0.031 0.000 0.766 78 S HN 0.452 nan 8.310 nan 0.000 0.533 79 R N 0.586 121.111 120.500 0.041 0.000 2.193 79 R HA 0.189 4.529 4.340 0.001 0.000 0.213 79 R C -0.156 176.180 176.300 0.059 0.000 1.055 79 R CA 0.295 56.427 56.100 0.052 0.000 0.995 79 R CB -0.142 30.190 30.300 0.054 0.000 0.893 79 R HN 0.290 nan 8.270 nan 0.000 0.459 80 V N 2.191 122.133 119.914 0.046 0.000 2.405 80 V HA 0.026 4.147 4.120 0.001 0.000 0.264 80 V C 1.455 177.563 176.094 0.023 0.000 1.048 80 V CA 0.221 62.538 62.300 0.029 0.000 0.966 80 V CB 0.941 32.775 31.823 0.018 0.000 1.015 80 V HN 0.207 nan 8.190 nan 0.000 0.477 81 I N 3.609 124.157 120.570 -0.036 0.000 2.333 81 I HA 0.139 4.309 4.170 0.001 0.000 0.246 81 I C 1.126 177.174 176.117 -0.116 0.000 1.106 81 I CA 1.300 62.547 61.300 -0.087 0.000 1.411 81 I CB 0.094 37.982 38.000 -0.187 0.000 1.082 81 I HN 0.720 nan 8.210 nan 0.000 0.420 82 A N -0.285 122.450 122.820 -0.141 0.000 2.612 82 A HA 0.708 5.028 4.320 0.001 0.000 0.293 82 A C -1.378 176.267 177.584 0.101 0.000 1.075 82 A CA -0.423 51.576 52.037 -0.064 0.000 0.680 82 A CB 1.082 19.905 19.000 -0.294 0.000 1.279 82 A HN 0.485 nan 8.150 nan 0.000 0.411 83 H N -1.867 117.272 119.070 0.114 0.000 3.043 83 H HA 0.696 5.252 4.556 0.001 0.000 0.317 83 H C -0.367 175.084 175.328 0.205 0.000 1.321 83 H CA -0.131 56.015 56.048 0.163 0.000 1.243 83 H CB 0.557 30.350 29.762 0.051 0.000 1.924 83 H HN 1.002 nan 8.280 nan 0.000 0.527 84 T N -0.820 113.914 114.554 0.301 0.000 2.880 84 T HA 0.519 4.870 4.350 0.001 0.000 0.279 84 T C 0.066 174.950 174.700 0.306 0.000 0.990 84 T CA -1.156 61.063 62.100 0.197 0.000 0.938 84 T CB 1.131 70.135 68.868 0.228 0.000 1.206 84 T HN 0.673 nan 8.240 nan 0.000 0.573 85 K N -0.353 120.178 120.400 0.219 0.000 2.127 85 K HA 0.527 4.848 4.320 0.001 0.000 0.240 85 K C -0.578 176.167 176.600 0.242 0.000 1.024 85 K CA -0.914 55.510 56.287 0.228 0.000 0.918 85 K CB 0.416 33.006 32.500 0.150 0.000 1.108 85 K HN 0.394 nan 8.250 nan 0.000 0.485 86 L N 2.854 124.211 121.223 0.224 0.000 2.319 86 L HA 0.326 4.666 4.340 0.001 0.000 0.280 86 L C -0.537 176.457 176.870 0.206 0.000 1.099 86 L CA 0.136 55.127 54.840 0.253 0.000 0.828 86 L CB 0.120 42.336 42.059 0.263 0.000 1.150 86 L HN 0.507 nan 8.230 nan 0.000 0.442 87 I N 1.694 122.400 120.570 0.227 0.000 2.846 87 I HA 0.957 5.128 4.170 0.001 0.000 0.307 87 I C 0.182 176.383 176.117 0.140 0.000 1.053 87 I CA -0.679 60.725 61.300 0.174 0.000 1.050 87 I CB 1.937 40.051 38.000 0.190 0.000 1.239 87 I HN 0.612 nan 8.210 nan 0.000 0.439 88 G N 1.364 110.163 108.800 -0.001 0.000 3.016 88 G HA2 0.408 4.369 3.960 0.001 0.000 0.270 88 G HA3 0.408 4.369 3.960 0.001 0.000 0.270 88 G C -0.761 173.839 174.900 -0.500 0.000 1.352 88 G CA -0.780 44.175 45.100 -0.241 0.000 1.060 88 G HN 0.788 nan 8.290 nan 0.000 0.538 89 S N -1.114 114.156 115.700 -0.716 0.000 2.573 89 S HA 0.341 4.811 4.470 0.001 0.000 0.297 89 S C 1.723 176.221 174.600 -0.169 0.000 1.280 89 S CA 1.529 59.426 58.200 -0.505 0.000 1.061 89 S CB -0.265 62.771 63.200 -0.273 0.000 0.812 89 S HN 2.413 nan 8.310 nan 0.000 0.500 90 G N 3.341 112.115 108.800 -0.042 0.000 2.189 90 G HA2 -0.241 3.720 3.960 0.001 0.000 0.267 90 G HA3 -0.241 3.720 3.960 0.001 0.000 0.267 90 G C -0.060 174.854 174.900 0.024 0.000 0.975 90 G CA 0.740 45.845 45.100 0.008 0.000 0.644 90 G HN 0.761 nan 8.290 nan 0.000 0.537 91 E N 0.050 120.271 120.200 0.033 0.000 2.254 91 E HA 0.657 5.007 4.350 0.001 0.000 0.261 91 E C 0.286 176.938 176.600 0.088 0.000 1.051 91 E CA -0.489 55.942 56.400 0.052 0.000 0.902 91 E CB 0.954 30.681 29.700 0.045 0.000 1.168 91 E HN 0.556 nan 8.360 nan 0.000 0.423 92 K N 0.460 120.900 120.400 0.068 0.000 2.532 92 K HA 0.646 4.967 4.320 0.001 0.000 0.265 92 K C -1.714 174.915 176.600 0.049 0.000 0.948 92 K CA -0.894 55.430 56.287 0.062 0.000 0.842 92 K CB 2.200 34.720 32.500 0.032 0.000 1.392 92 K HN 0.347 nan 8.250 nan 0.000 0.436 93 D N -0.160 120.264 120.400 0.040 0.000 2.654 93 D HA 0.436 5.077 4.640 0.001 0.000 0.231 93 D C -1.646 174.645 176.300 -0.015 0.000 1.239 93 D CA -0.211 53.804 54.000 0.026 0.000 0.790 93 D CB 2.659 43.497 40.800 0.065 0.000 1.480 93 D HN 0.564 nan 8.370 nan 0.000 0.442 94 S N 0.394 116.072 115.700 -0.037 0.000 2.542 94 S HA 0.751 5.221 4.470 0.001 0.000 0.293 94 S C -1.443 173.116 174.600 -0.069 0.000 1.089 94 S CA -0.736 57.413 58.200 -0.086 0.000 0.961 94 S CB 1.955 65.092 63.200 -0.106 0.000 1.062 94 S HN 0.398 nan 8.310 nan 0.000 0.483 95 V N 2.431 122.292 119.914 -0.088 0.000 2.638 95 V HA 0.733 4.853 4.120 0.001 0.000 0.306 95 V C -1.102 174.989 176.094 -0.005 0.000 1.052 95 V CA -0.037 62.252 62.300 -0.017 0.000 0.885 95 V CB 2.083 33.943 31.823 0.060 0.000 0.999 95 V HN 0.915 nan 8.190 nan 0.000 0.424 96 T N 8.014 122.579 114.554 0.018 0.000 2.812 96 T HA 0.738 5.088 4.350 0.001 0.000 0.282 96 T C -0.881 173.879 174.700 0.100 0.000 0.990 96 T CA -0.112 61.961 62.100 -0.044 0.000 0.960 96 T CB 0.893 69.699 68.868 -0.104 0.000 0.948 96 T HN 0.694 nan 8.240 nan 0.000 0.438 97 F N -0.330 119.631 119.950 0.020 0.000 2.603 97 F HA 0.696 5.224 4.527 0.001 0.000 0.317 97 F C -0.610 175.218 175.800 0.046 0.000 1.066 97 F CA -1.495 56.528 58.000 0.039 0.000 0.941 97 F CB 0.898 39.939 39.000 0.068 0.000 1.291 97 F HN 0.201 nan 8.300 nan 0.000 0.472 98 D N 1.735 122.251 120.400 0.194 0.000 2.348 98 D HA 0.156 4.796 4.640 0.001 0.000 0.253 98 D C 1.235 177.625 176.300 0.149 0.000 1.161 98 D CA -0.033 54.022 54.000 0.091 0.000 0.876 98 D CB 2.256 43.107 40.800 0.086 0.000 1.160 98 D HN 0.486 nan 8.370 nan 0.000 0.459 99 V N 2.582 122.519 119.914 0.038 0.000 2.720 99 V HA -0.237 3.883 4.120 0.001 0.000 0.256 99 V C 2.385 178.525 176.094 0.075 0.000 1.082 99 V CA 1.962 64.297 62.300 0.058 0.000 1.101 99 V CB -0.575 31.245 31.823 -0.006 0.000 0.693 99 V HN 0.617 nan 8.190 nan 0.000 0.479 100 S N -0.071 115.668 115.700 0.065 0.000 2.469 100 S HA -0.187 4.284 4.470 0.001 0.000 0.238 100 S C 1.735 176.379 174.600 0.072 0.000 0.998 100 S CA 1.043 59.279 58.200 0.060 0.000 0.957 100 S CB -0.448 62.781 63.200 0.048 0.000 0.764 100 S HN 0.657 nan 8.310 nan 0.000 0.514 101 K N 0.438 120.893 120.400 0.093 0.000 2.432 101 K HA 0.225 4.545 4.320 0.001 0.000 0.196 101 K C 0.150 176.780 176.600 0.050 0.000 1.038 101 K CA 0.302 56.636 56.287 0.078 0.000 0.986 101 K CB -0.184 32.370 32.500 0.089 0.000 0.782 101 K HN 0.446 nan 8.250 nan 0.000 0.485 102 L N 1.992 123.238 121.223 0.039 0.000 2.334 102 L HA 0.295 4.635 4.340 0.001 0.000 0.275 102 L C -0.171 176.786 176.870 0.145 0.000 1.036 102 L CA -0.867 53.981 54.840 0.013 0.000 0.807 102 L CB 1.298 43.296 42.059 -0.102 0.000 1.231 102 L HN -0.003 nan 8.230 nan 0.000 0.438 103 K N 1.030 121.599 120.400 0.282 0.000 2.316 103 K HA 0.523 4.843 4.320 0.001 0.000 0.251 103 K C -0.944 175.769 176.600 0.189 0.000 0.934 103 K CA -0.887 55.514 56.287 0.189 0.000 0.802 103 K CB 2.169 34.758 32.500 0.149 0.000 1.171 103 K HN 0.433 nan 8.250 nan 0.000 0.426 104 E N 0.504 120.772 120.200 0.112 0.000 2.398 104 E HA 0.122 4.473 4.350 0.001 0.000 0.263 104 E C 0.689 177.321 176.600 0.053 0.000 1.046 104 E CA 0.861 57.312 56.400 0.085 0.000 0.908 104 E CB 0.579 30.313 29.700 0.056 0.000 0.963 104 E HN 0.952 nan 8.360 nan 0.000 0.431 105 G N 2.182 111.002 108.800 0.034 0.000 2.320 105 G HA2 -0.338 3.622 3.960 0.001 0.000 0.242 105 G HA3 -0.338 3.622 3.960 0.001 0.000 0.242 105 G C 0.376 175.245 174.900 -0.053 0.000 1.033 105 G CA 0.564 45.662 45.100 -0.003 0.000 0.620 105 G HN 0.547 nan 8.290 nan 0.000 0.517 106 E N 1.600 121.747 120.200 -0.088 0.000 2.383 106 E HA 0.533 4.883 4.350 0.001 0.000 0.264 106 E C 0.457 176.799 176.600 -0.430 0.000 1.050 106 E CA 0.020 56.252 56.400 -0.280 0.000 0.896 106 E CB 0.261 29.731 29.700 -0.383 0.000 0.982 106 E HN 0.501 nan 8.360 nan 0.000 0.424 107 Q N 2.721 122.252 119.800 -0.448 0.000 2.303 107 Q HA 0.295 4.636 4.340 0.001 0.000 0.257 107 Q C -1.133 174.592 176.000 -0.458 0.000 0.941 107 Q CA -0.487 55.120 55.803 -0.327 0.000 0.931 107 Q CB 1.012 29.651 28.738 -0.165 0.000 1.215 107 Q HN 0.497 nan 8.270 nan 0.000 0.437 108 Y N 1.349 121.665 120.300 0.027 0.000 2.468 108 Y HA 0.538 5.088 4.550 0.001 0.000 0.342 108 Y C 0.044 175.970 175.900 0.043 0.000 1.021 108 Y CA -0.915 57.205 58.100 0.035 0.000 1.079 108 Y CB 1.489 39.972 38.460 0.040 0.000 1.226 108 Y HN 0.410 nan 8.280 nan 0.000 0.460 109 M N 3.879 123.615 119.600 0.228 0.000 2.457 109 M HA 0.408 4.889 4.480 0.001 0.000 0.300 109 M C -1.253 175.136 176.300 0.149 0.000 1.141 109 M CA -0.808 54.578 55.300 0.145 0.000 0.901 109 M CB 1.942 34.624 32.600 0.137 0.000 1.687 109 M HN 0.645 nan 8.290 nan 0.000 0.449 110 F N 1.612 121.541 119.950 -0.034 0.000 2.522 110 F HA 0.971 5.499 4.527 0.001 0.000 0.324 110 F C -1.168 174.541 175.800 -0.152 0.000 1.077 110 F CA -1.189 56.484 58.000 -0.545 0.000 0.944 110 F CB 1.208 39.696 39.000 -0.853 0.000 1.175 110 F HN 0.526 nan 8.300 nan 0.000 0.468 111 F N 0.226 120.169 119.950 -0.012 0.000 2.817 111 F HA 0.580 5.107 4.527 0.001 0.000 0.317 111 F C -1.515 174.470 175.800 0.309 0.000 1.168 111 F CA -1.951 56.166 58.000 0.195 0.000 0.911 111 F CB 0.443 39.464 39.000 0.035 0.000 1.337 111 F HN 0.848 nan 8.300 nan 0.000 0.464 112 C N 1.396 121.017 119.300 0.535 0.000 2.341 112 C HA 0.654 5.115 4.460 0.001 0.000 0.338 112 C C 1.329 176.566 174.990 0.411 0.000 1.257 112 C CA 0.606 59.883 59.018 0.432 0.000 1.883 112 C CB 0.628 28.573 27.740 0.341 0.000 2.334 112 C HN 1.044 nan 8.230 nan 0.000 0.524 113 T N 2.003 116.762 114.554 0.340 0.000 3.122 113 T HA 0.173 4.524 4.350 0.001 0.000 0.250 113 T C 0.207 174.926 174.700 0.032 0.000 1.067 113 T CA -0.189 62.055 62.100 0.240 0.000 0.966 113 T CB -0.361 68.655 68.868 0.246 0.000 1.002 113 T HN 0.620 nan 8.240 nan 0.000 0.542 114 F N 3.748 123.603 119.950 -0.159 0.000 2.578 114 F HA 0.341 4.868 4.527 0.001 0.000 0.376 114 F C -2.296 173.101 175.800 -0.672 0.000 1.085 114 F CA -2.506 55.129 58.000 -0.608 0.000 1.260 114 F CB 0.337 38.958 39.000 -0.632 0.000 1.095 114 F HN -0.043 nan 8.300 nan 0.000 0.573 115 P HA -0.000 nan 4.420 nan 0.000 0.255 115 P C 0.524 177.736 177.300 -0.146 0.000 1.141 115 P CA 2.098 64.878 63.100 -0.533 0.000 0.767 115 P CB -0.060 31.241 31.700 -0.664 0.000 0.726 116 G N 2.540 111.317 108.800 -0.039 0.000 2.304 116 G HA2 -0.369 3.591 3.960 0.001 0.000 0.252 116 G HA3 -0.369 3.591 3.960 0.001 0.000 0.252 116 G C 1.137 176.163 174.900 0.211 0.000 1.014 116 G CA 0.473 45.625 45.100 0.087 0.000 0.619 116 G HN 0.668 nan 8.290 nan 0.000 0.525 117 H N 1.142 120.265 119.070 0.088 0.000 2.421 117 H HA -0.048 4.509 4.556 0.001 0.000 0.298 117 H C 2.955 178.298 175.328 0.026 0.000 1.087 117 H CA 1.463 57.551 56.048 0.067 0.000 1.330 117 H CB 0.047 29.885 29.762 0.127 0.000 1.388 117 H HN 0.673 nan 8.280 nan 0.000 0.526 118 S N 0.967 116.771 115.700 0.174 0.000 2.465 118 S HA -0.130 4.340 4.470 0.001 0.000 0.241 118 S C 2.298 176.918 174.600 0.032 0.000 1.000 118 S CA 0.605 58.869 58.200 0.106 0.000 0.964 118 S CB -0.220 63.003 63.200 0.037 0.000 0.763 118 S HN 0.456 nan 8.310 nan 0.000 0.512 119 A N 1.555 124.392 122.820 0.028 0.000 1.940 119 A HA 0.145 4.466 4.320 0.001 0.000 0.219 119 A C 2.222 179.802 177.584 -0.007 0.000 1.176 119 A CA 1.526 53.563 52.037 0.000 0.000 0.631 119 A CB -0.463 18.542 19.000 0.008 0.000 0.814 119 A HN 0.601 nan 8.150 nan 0.000 0.446 120 L N -2.442 118.774 121.223 -0.011 0.000 2.653 120 L HA 0.272 4.613 4.340 0.001 0.000 0.230 120 L C 0.625 177.475 176.870 -0.032 0.000 1.055 120 L CA -0.045 54.776 54.840 -0.031 0.000 0.880 120 L CB 0.026 42.048 42.059 -0.062 0.000 1.195 120 L HN 0.232 nan 8.230 nan 0.000 0.492 121 M N 2.822 122.385 119.600 -0.062 0.000 2.923 121 M HA 0.209 4.690 4.480 0.001 0.000 0.311 121 M C -0.560 175.866 176.300 0.209 0.000 1.376 121 M CA 0.422 55.654 55.300 -0.113 0.000 1.468 121 M CB -0.193 32.085 32.600 -0.536 0.000 1.151 121 M HN 0.095 nan 8.290 nan 0.000 0.517 122 K N 0.456 120.979 120.400 0.206 0.000 2.579 122 K HA 0.946 5.266 4.320 0.001 0.000 0.284 122 K C -0.902 175.506 176.600 -0.320 0.000 0.990 122 K CA -1.138 55.158 56.287 0.015 0.000 0.880 122 K CB 2.118 34.615 32.500 -0.004 0.000 1.488 122 K HN 0.409 nan 8.250 nan 0.000 0.425 123 G N 0.097 108.360 108.800 -0.895 0.000 2.550 123 G HA2 0.497 4.457 3.960 0.001 0.000 0.293 123 G HA3 0.497 4.457 3.960 0.001 0.000 0.293 123 G C -1.369 173.119 174.900 -0.687 0.000 1.402 123 G CA -0.486 44.075 45.100 -0.898 0.000 0.784 123 G HN 0.820 nan 8.290 nan 0.000 0.482 124 T N -1.873 112.583 114.554 -0.164 0.000 2.929 124 T HA 0.746 5.096 4.350 0.001 0.000 0.284 124 T C -0.492 174.385 174.700 0.295 0.000 1.014 124 T CA -0.679 61.454 62.100 0.055 0.000 1.051 124 T CB 1.856 70.761 68.868 0.060 0.000 1.028 124 T HN 1.005 nan 8.240 nan 0.000 0.485 125 L N 1.756 123.162 121.223 0.305 0.000 2.409 125 L HA 0.705 5.045 4.340 0.001 0.000 0.272 125 L C -0.995 176.021 176.870 0.243 0.000 0.980 125 L CA -0.248 54.776 54.840 0.306 0.000 0.826 125 L CB 2.074 44.334 42.059 0.335 0.000 1.268 125 L HN 0.944 nan 8.230 nan 0.000 0.407 126 T N 4.858 119.505 114.554 0.154 0.000 2.876 126 T HA 0.443 4.793 4.350 0.001 0.000 0.289 126 T C -1.043 173.702 174.700 0.076 0.000 1.014 126 T CA -0.426 61.759 62.100 0.142 0.000 0.986 126 T CB 1.896 70.823 68.868 0.098 0.000 1.021 126 T HN 0.450 nan 8.240 nan 0.000 0.458 127 L N 4.397 125.681 121.223 0.101 0.000 2.270 127 L HA 0.517 4.857 4.340 0.001 0.000 0.286 127 L C 0.139 177.035 176.870 0.044 0.000 1.059 127 L CA -0.154 54.716 54.840 0.050 0.000 0.839 127 L CB -0.380 41.730 42.059 0.085 0.000 1.221 127 L HN 0.695 nan 8.230 nan 0.000 0.431 128 K N 0.000 120.413 120.400 0.022 0.000 2.780 128 K HA 0.000 4.320 4.320 0.001 0.000 0.191 128 K CA 0.000 56.301 56.287 0.024 0.000 0.838 128 K CB 0.000 32.514 32.500 0.023 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543