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 1e65_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL 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 0.000 177.558 177.584 -0.043 0.000 1.274 1 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 1 A CB 0.000 18.945 19.000 -0.092 0.000 0.831 2 E N 0.379 120.544 120.200 -0.059 0.000 2.168 2 E HA 0.268 4.618 4.350 -0.001 0.000 0.254 2 E C -0.110 176.436 176.600 -0.090 0.000 1.228 2 E CA 0.707 57.077 56.400 -0.050 0.000 0.956 2 E CB -0.510 29.158 29.700 -0.054 0.000 1.031 2 E HN 0.914 nan 8.360 nan 0.000 0.441 3 c N 2.994 121.577 118.600 -0.028 0.000 4.184 3 c HA -0.212 4.357 4.570 -0.001 0.000 0.295 3 c C 0.386 174.120 174.090 -0.592 0.000 1.477 3 c CA 0.986 57.279 56.329 -0.060 0.000 2.037 3 c CB -3.231 39.249 42.510 -0.049 0.000 1.282 3 c HN 0.693 nan 8.230 nan 0.000 0.783 4 S N -2.502 112.826 115.700 -0.620 0.000 2.570 4 S HA 0.824 5.293 4.470 -0.001 0.000 0.270 4 S C -1.108 173.181 174.600 -0.519 0.000 1.149 4 S CA -0.401 57.301 58.200 -0.830 0.000 0.837 4 S CB 2.266 65.180 63.200 -0.476 0.000 1.124 4 S HN 1.183 nan 8.310 nan 0.000 0.465 5 V N 0.746 120.366 119.914 -0.490 0.000 2.971 5 V HA 0.607 4.726 4.120 -0.001 0.000 0.309 5 V C -2.002 173.933 176.094 -0.266 0.000 1.130 5 V CA -0.616 61.537 62.300 -0.246 0.000 0.964 5 V CB 2.212 33.976 31.823 -0.098 0.000 1.029 5 V HN 1.046 nan 8.190 nan 0.000 0.427 6 D N 5.328 125.620 120.400 -0.180 0.000 2.308 6 D HA 0.549 5.189 4.640 -0.001 0.000 0.242 6 D C -0.541 175.682 176.300 -0.128 0.000 1.059 6 D CA 0.235 54.142 54.000 -0.155 0.000 0.830 6 D CB 2.294 43.032 40.800 -0.103 0.000 1.161 6 D HN 0.653 nan 8.370 nan 0.000 0.494 7 I N 0.431 120.917 120.570 -0.141 0.000 2.730 7 I HA 0.326 4.495 4.170 -0.001 0.000 0.298 7 I C -1.365 174.758 176.117 0.011 0.000 1.089 7 I CA -0.586 60.660 61.300 -0.091 0.000 1.041 7 I CB 2.037 39.897 38.000 -0.234 0.000 1.235 7 I HN 0.121 nan 8.210 nan 0.000 0.423 8 Q N 3.921 123.780 119.800 0.098 0.000 2.348 8 Q HA 0.664 5.004 4.340 -0.001 0.000 0.271 8 Q C -0.739 175.411 176.000 0.250 0.000 1.067 8 Q CA -0.976 54.920 55.803 0.156 0.000 0.839 8 Q CB 2.317 31.124 28.738 0.115 0.000 1.354 8 Q HN 0.832 nan 8.270 nan 0.000 0.447 9 G N 1.550 110.473 108.800 0.206 0.000 2.557 9 G HA2 0.421 4.381 3.960 -0.001 0.000 0.310 9 G HA3 0.421 4.381 3.960 -0.001 0.000 0.310 9 G C -0.810 174.082 174.900 -0.014 0.000 1.328 9 G CA -0.501 44.591 45.100 -0.014 0.000 0.945 9 G HN 0.620 nan 8.290 nan 0.000 0.494 10 N N 0.648 119.334 118.700 -0.022 0.000 2.538 10 N HA 0.278 5.018 4.740 -0.001 0.000 0.292 10 N C 0.079 175.635 175.510 0.077 0.000 1.262 10 N CA -0.967 52.117 53.050 0.056 0.000 0.976 10 N CB 0.956 39.471 38.487 0.046 0.000 1.161 10 N HN 0.131 nan 8.380 nan 0.000 0.598 11 D N -1.291 119.167 120.400 0.096 0.000 2.363 11 D HA -0.015 4.624 4.640 -0.001 0.000 0.226 11 D C 0.003 176.306 176.300 0.005 0.000 1.020 11 D CA 0.789 54.835 54.000 0.078 0.000 0.892 11 D CB -0.072 40.777 40.800 0.082 0.000 0.900 11 D HN 0.482 nan 8.370 nan 0.000 0.531 12 Q N -0.597 119.191 119.800 -0.019 0.000 2.201 12 Q HA 0.340 4.679 4.340 -0.001 0.000 0.236 12 Q C 0.102 176.033 176.000 -0.115 0.000 0.857 12 Q CA -0.212 55.556 55.803 -0.058 0.000 1.025 12 Q CB -0.003 28.712 28.738 -0.037 0.000 1.124 12 Q HN 0.081 nan 8.270 nan 0.000 0.473 13 M N 0.311 119.824 119.600 -0.145 0.000 2.253 13 M HA -0.303 4.177 4.480 -0.001 0.000 0.195 13 M C -1.093 175.034 176.300 -0.288 0.000 0.512 13 M CA 0.948 56.093 55.300 -0.260 0.000 0.442 13 M CB -1.469 30.910 32.600 -0.368 0.000 1.189 13 M HN 0.249 nan 8.290 nan 0.000 0.923 14 Q N -0.312 119.320 119.800 -0.279 0.000 2.285 14 Q HA 0.624 4.964 4.340 -0.001 0.000 0.269 14 Q C -0.867 175.037 176.000 -0.161 0.000 1.030 14 Q CA -0.757 54.935 55.803 -0.185 0.000 0.788 14 Q CB 1.860 30.561 28.738 -0.060 0.000 1.266 14 Q HN 0.182 nan 8.270 nan 0.000 0.438 15 F N 1.975 121.912 119.950 -0.022 0.000 2.382 15 F HA 0.113 4.640 4.527 -0.001 0.000 0.331 15 F C 1.526 177.367 175.800 0.069 0.000 1.121 15 F CA -0.677 57.351 58.000 0.046 0.000 1.183 15 F CB 0.566 39.687 39.000 0.202 0.000 1.207 15 F HN 0.578 nan 8.300 nan 0.000 0.555 16 N N -0.455 118.413 118.700 0.280 0.000 2.313 16 N HA 0.013 4.752 4.740 -0.001 0.000 0.207 16 N C -0.173 175.432 175.510 0.158 0.000 1.141 16 N CA 0.171 53.322 53.050 0.168 0.000 0.830 16 N CB 0.275 38.828 38.487 0.110 0.000 1.008 16 N HN 0.533 nan 8.380 nan 0.000 0.481 17 T N -0.197 114.490 114.554 0.222 0.000 2.868 17 T HA 0.405 4.755 4.350 -0.001 0.000 0.306 17 T C -1.018 173.901 174.700 0.364 0.000 1.224 17 T CA -0.677 61.550 62.100 0.212 0.000 1.012 17 T CB 0.879 69.826 68.868 0.132 0.000 1.221 17 T HN 0.285 nan 8.240 nan 0.000 0.499 18 N N 1.027 119.919 118.700 0.320 0.000 2.160 18 N HA 0.526 5.265 4.740 -0.001 0.000 0.226 18 N C -0.548 175.144 175.510 0.304 0.000 1.256 18 N CA -0.269 52.971 53.050 0.316 0.000 0.890 18 N CB 1.222 39.800 38.487 0.152 0.000 1.116 18 N HN 0.661 nan 8.380 nan 0.000 0.517 19 A N 0.486 123.520 122.820 0.356 0.000 2.465 19 A HA 0.695 5.015 4.320 -0.001 0.000 0.292 19 A C -1.536 176.212 177.584 0.274 0.000 1.041 19 A CA -0.592 51.621 52.037 0.293 0.000 0.718 19 A CB 1.018 20.116 19.000 0.163 0.000 1.266 19 A HN 0.185 nan 8.150 nan 0.000 0.403 20 I N 2.018 122.754 120.570 0.275 0.000 2.436 20 I HA 0.400 4.569 4.170 -0.001 0.000 0.289 20 I C -0.355 175.804 176.117 0.071 0.000 1.010 20 I CA -0.381 61.002 61.300 0.138 0.000 1.098 20 I CB 2.567 40.622 38.000 0.092 0.000 1.266 20 I HN 0.597 nan 8.210 nan 0.000 0.434 21 T N 5.519 120.088 114.554 0.026 0.000 2.771 21 T HA 0.425 4.774 4.350 -0.001 0.000 0.281 21 T C -0.202 174.420 174.700 -0.130 0.000 0.982 21 T CA -0.465 61.623 62.100 -0.019 0.000 0.978 21 T CB 1.746 70.628 68.868 0.023 0.000 0.930 21 T HN 0.155 nan 8.240 nan 0.000 0.447 22 V N 3.522 123.300 119.914 -0.227 0.000 2.347 22 V HA 0.253 4.372 4.120 -0.001 0.000 0.280 22 V C 0.228 176.249 176.094 -0.122 0.000 1.021 22 V CA -0.864 61.219 62.300 -0.362 0.000 0.847 22 V CB 1.370 32.883 31.823 -0.517 0.000 0.990 22 V HN 0.861 nan 8.190 nan 0.000 0.444 23 D N 3.607 123.985 120.400 -0.037 0.000 2.389 23 D HA 0.148 4.787 4.640 -0.001 0.000 0.247 23 D C 1.193 177.487 176.300 -0.010 0.000 1.128 23 D CA 0.008 54.004 54.000 -0.006 0.000 0.884 23 D CB 1.056 41.868 40.800 0.020 0.000 1.194 23 D HN 0.448 nan 8.370 nan 0.000 0.441 24 K N 0.909 121.307 120.400 -0.004 0.000 2.152 24 K HA -0.127 4.193 4.320 -0.001 0.000 0.206 24 K C 1.803 178.403 176.600 0.000 0.000 1.048 24 K CA 1.105 57.392 56.287 -0.001 0.000 0.933 24 K CB 0.040 32.545 32.500 0.008 0.000 0.721 24 K HN 0.334 nan 8.250 nan 0.000 0.447 25 S N 0.589 116.290 115.700 0.003 0.000 2.442 25 S HA -0.088 4.382 4.470 -0.001 0.000 0.236 25 S C 0.861 175.460 174.600 -0.002 0.000 1.007 25 S CA 0.397 58.598 58.200 0.002 0.000 0.965 25 S CB -0.328 62.874 63.200 0.003 0.000 0.773 25 S HN 0.301 nan 8.310 nan 0.000 0.504 26 c N 2.863 121.464 118.600 0.002 0.000 2.629 26 c HA 0.227 4.796 4.570 -0.001 0.000 0.410 26 c C 1.659 175.737 174.090 -0.021 0.000 1.339 26 c CA -0.610 55.718 56.329 -0.001 0.000 1.810 26 c CB 0.109 42.642 42.510 0.038 0.000 2.549 26 c HN 0.378 nan 8.230 nan 0.000 0.589 27 K N 0.731 121.112 120.400 -0.031 0.000 2.167 27 K HA 0.004 4.324 4.320 -0.001 0.000 0.203 27 K C 0.695 177.257 176.600 -0.065 0.000 1.052 27 K CA 1.302 57.567 56.287 -0.036 0.000 0.956 27 K CB 0.033 32.514 32.500 -0.032 0.000 0.735 27 K HN 0.753 nan 8.250 nan 0.000 0.451 28 Q N -1.604 118.138 119.800 -0.097 0.000 2.456 28 Q HA 0.444 4.783 4.340 -0.001 0.000 0.284 28 Q C -1.503 174.373 176.000 -0.206 0.000 1.061 28 Q CA -0.909 54.786 55.803 -0.180 0.000 0.799 28 Q CB 2.222 30.865 28.738 -0.159 0.000 1.445 28 Q HN -0.023 nan 8.270 nan 0.000 0.411 29 F N 0.117 119.678 119.950 -0.648 0.000 2.578 29 F HA 0.552 5.078 4.527 -0.000 0.000 0.311 29 F C -1.104 174.356 175.800 -0.567 0.000 1.094 29 F CA -0.202 57.427 58.000 -0.618 0.000 0.923 29 F CB 2.275 40.808 39.000 -0.778 0.000 1.230 29 F HN 0.361 nan 8.300 nan 0.000 0.450 30 T N 4.796 118.821 114.554 -0.882 0.000 2.841 30 T HA 0.653 5.003 4.350 -0.001 0.000 0.283 30 T C -1.213 173.076 174.700 -0.684 0.000 1.000 30 T CA -0.586 61.170 62.100 -0.573 0.000 0.977 30 T CB 1.704 70.319 68.868 -0.422 0.000 0.979 30 T HN 0.350 nan 8.240 nan 0.000 0.446 31 V N 4.173 123.805 119.914 -0.469 0.000 2.495 31 V HA 0.488 4.608 4.120 -0.001 0.000 0.298 31 V C -0.415 175.426 176.094 -0.422 0.000 1.031 31 V CA -1.023 60.926 62.300 -0.585 0.000 0.871 31 V CB 1.726 32.910 31.823 -1.065 0.000 0.988 31 V HN 0.811 nan 8.190 nan 0.000 0.432 32 N N 4.285 122.773 118.700 -0.354 0.000 2.518 32 N HA 0.427 5.167 4.740 -0.001 0.000 0.254 32 N C -1.127 174.277 175.510 -0.177 0.000 0.979 32 N CA -0.435 52.484 53.050 -0.219 0.000 0.930 32 N CB 2.634 41.016 38.487 -0.175 0.000 1.152 32 N HN 0.513 nan 8.380 nan 0.000 0.505 33 L N 2.390 123.545 121.223 -0.115 0.000 2.289 33 L HA 0.464 4.804 4.340 -0.001 0.000 0.285 33 L C 0.072 176.977 176.870 0.058 0.000 1.049 33 L CA -0.145 54.685 54.840 -0.017 0.000 0.804 33 L CB 1.037 43.132 42.059 0.060 0.000 1.195 33 L HN 0.505 nan 8.230 nan 0.000 0.428 34 S N 2.710 118.469 115.700 0.098 0.000 2.599 34 S HA 0.525 4.994 4.470 -0.001 0.000 0.294 34 S C -0.847 173.893 174.600 0.233 0.000 1.094 34 S CA -0.701 57.579 58.200 0.132 0.000 0.931 34 S CB 1.489 64.740 63.200 0.084 0.000 1.093 34 S HN 0.732 nan 8.310 nan 0.000 0.488 35 H N 2.536 121.671 119.070 0.109 0.000 2.736 35 H HA 0.484 5.039 4.556 -0.001 0.000 0.271 35 H C -2.852 172.521 175.328 0.074 0.000 1.184 35 H CA -2.196 53.930 56.048 0.130 0.000 1.378 35 H CB 0.843 30.663 29.762 0.096 0.000 1.428 35 H HN 0.470 nan 8.280 nan 0.000 0.500 36 P HA 0.311 nan 4.420 nan 0.000 0.267 36 P C 0.497 177.941 177.300 0.240 0.000 1.200 36 P CA 0.812 64.023 63.100 0.184 0.000 0.772 36 P CB 1.332 33.109 31.700 0.128 0.000 0.855 37 G N 2.522 111.388 108.800 0.111 0.000 2.298 37 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.309 37 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.309 37 G C -0.170 174.726 174.900 -0.006 0.000 1.279 37 G CA -0.166 44.982 45.100 0.081 0.000 1.042 37 G HN 0.476 nan 8.290 nan 0.000 0.480 38 N N -0.960 117.729 118.700 -0.018 0.000 2.168 38 N HA 0.286 5.025 4.740 -0.001 0.000 0.216 38 N C 0.436 175.905 175.510 -0.067 0.000 1.259 38 N CA -0.316 52.707 53.050 -0.045 0.000 0.902 38 N CB 0.954 39.430 38.487 -0.019 0.000 1.079 38 N HN 0.385 nan 8.380 nan 0.000 0.507 39 L N 3.051 124.236 121.223 -0.062 0.000 2.371 39 L HA 0.368 4.708 4.340 -0.001 0.000 0.272 39 L C -1.900 174.898 176.870 -0.119 0.000 1.124 39 L CA -1.684 53.120 54.840 -0.060 0.000 0.816 39 L CB 0.512 42.562 42.059 -0.016 0.000 1.129 39 L HN -0.069 nan 8.230 nan 0.000 0.448 40 P HA 0.009 nan 4.420 nan 0.000 0.274 40 P C -0.122 177.144 177.300 -0.056 0.000 1.256 40 P CA -0.481 62.578 63.100 -0.068 0.000 0.795 40 P CB 0.925 32.611 31.700 -0.024 0.000 1.038 41 K N 1.051 121.439 120.400 -0.020 0.000 2.211 41 K HA -0.110 4.210 4.320 -0.001 0.000 0.203 41 K C 1.507 178.187 176.600 0.135 0.000 1.050 41 K CA 1.273 57.581 56.287 0.034 0.000 0.945 41 K CB -0.302 32.233 32.500 0.058 0.000 0.732 41 K HN 0.456 nan 8.250 nan 0.000 0.451 42 N N 0.220 119.007 118.700 0.146 0.000 2.459 42 N HA -0.097 4.643 4.740 -0.001 0.000 0.181 42 N C 1.520 177.216 175.510 0.309 0.000 1.046 42 N CA 0.695 53.901 53.050 0.260 0.000 0.904 42 N CB 0.064 38.648 38.487 0.161 0.000 0.964 42 N HN 0.001 nan 8.380 nan 0.000 0.444 43 V N -0.260 119.713 119.914 0.098 0.000 3.048 43 V HA 0.220 4.339 4.120 -0.001 0.000 0.241 43 V C 0.817 176.724 176.094 -0.312 0.000 1.129 43 V CA 0.734 63.048 62.300 0.023 0.000 1.128 43 V CB -0.010 31.829 31.823 0.028 0.000 0.849 43 V HN 0.223 nan 8.190 nan 0.000 0.475 44 M N 0.530 119.914 119.600 -0.360 0.000 3.637 44 M HA 0.491 4.971 4.480 -0.001 0.000 0.452 44 M C 0.185 176.225 176.300 -0.433 0.000 1.718 44 M CA -0.343 54.704 55.300 -0.422 0.000 0.690 44 M CB 0.389 32.903 32.600 -0.143 0.000 1.448 44 M HN 0.123 nan 8.290 nan 0.000 0.524 45 G N 0.552 109.108 108.800 -0.408 0.000 2.406 45 G HA2 0.439 4.399 3.960 -0.001 0.000 0.251 45 G HA3 0.439 4.399 3.960 -0.001 0.000 0.251 45 G C -0.828 174.087 174.900 0.026 0.000 1.271 45 G CA -0.069 45.006 45.100 -0.041 0.000 0.859 45 G HN 0.536 nan 8.290 nan 0.000 0.540 46 H N 0.623 119.805 119.070 0.186 0.000 2.569 46 H HA 0.507 5.062 4.556 -0.001 0.000 0.357 46 H C 0.004 175.495 175.328 0.271 0.000 1.153 46 H CA -0.934 55.215 56.048 0.167 0.000 1.193 46 H CB 2.246 32.040 29.762 0.053 0.000 1.602 46 H HN 0.710 nan 8.280 nan 0.000 0.523 47 N N 0.119 119.093 118.700 0.455 0.000 2.610 47 N HA 0.176 4.915 4.740 -0.001 0.000 0.264 47 N C -1.789 174.014 175.510 0.489 0.000 1.348 47 N CA -0.987 52.307 53.050 0.407 0.000 0.819 47 N CB 1.614 40.295 38.487 0.323 0.000 1.521 47 N HN 0.619 nan 8.380 nan 0.000 0.497 48 W N 1.567 122.986 121.300 0.198 0.000 2.411 48 W HA 0.716 5.376 4.660 -0.001 0.000 0.317 48 W C -1.822 174.685 176.519 -0.020 0.000 1.030 48 W CA -0.538 56.861 57.345 0.090 0.000 1.239 48 W CB 1.114 30.541 29.460 -0.054 0.000 1.304 48 W HN 0.381 nan 8.180 nan 0.000 0.437 49 V N 7.606 127.165 119.914 -0.593 0.000 2.604 49 V HA 0.506 4.625 4.120 -0.001 0.000 0.305 49 V C -0.944 174.438 176.094 -1.187 0.000 1.043 49 V CA -1.069 60.791 62.300 -0.732 0.000 0.888 49 V CB 1.528 32.861 31.823 -0.816 0.000 0.995 49 V HN 0.448 nan 8.190 nan 0.000 0.429 50 L N 4.585 125.327 121.223 -0.802 0.000 2.346 50 L HA 0.928 5.268 4.340 -0.001 0.000 0.276 50 L C 0.005 176.765 176.870 -0.184 0.000 1.006 50 L CA 0.588 55.075 54.840 -0.589 0.000 0.817 50 L CB 1.913 43.604 42.059 -0.614 0.000 1.272 50 L HN 0.950 nan 8.230 nan 0.000 0.421 51 S N 0.866 116.618 115.700 0.087 0.000 2.752 51 S HA 0.699 5.169 4.470 -0.001 0.000 0.284 51 S C -0.406 174.362 174.600 0.280 0.000 1.189 51 S CA -0.209 58.108 58.200 0.195 0.000 0.835 51 S CB 0.920 64.273 63.200 0.255 0.000 1.192 51 S HN 0.825 nan 8.310 nan 0.000 0.506 52 T N -1.118 113.549 114.554 0.187 0.000 2.828 52 T HA 0.624 4.974 4.350 -0.001 0.000 0.290 52 T C 1.631 176.321 174.700 -0.016 0.000 1.019 52 T CA -0.234 61.870 62.100 0.006 0.000 1.031 52 T CB 0.466 69.282 68.868 -0.086 0.000 1.001 52 T HN 1.314 nan 8.240 nan 0.000 0.531 53 A N 1.120 123.881 122.820 -0.098 0.000 1.978 53 A HA 0.109 4.429 4.320 -0.001 0.000 0.220 53 A C 2.580 180.103 177.584 -0.102 0.000 1.170 53 A CA 1.776 53.756 52.037 -0.094 0.000 0.636 53 A CB -1.470 17.464 19.000 -0.110 0.000 0.810 53 A HN 1.201 nan 8.150 nan 0.000 0.448 54 A N -0.588 122.177 122.820 -0.092 0.000 1.968 54 A HA -0.090 4.230 4.320 -0.001 0.000 0.217 54 A C 1.604 179.146 177.584 -0.069 0.000 1.169 54 A CA 1.661 53.651 52.037 -0.078 0.000 0.638 54 A CB -0.283 18.677 19.000 -0.067 0.000 0.812 54 A HN 0.427 nan 8.150 nan 0.000 0.446 55 D N -1.174 119.196 120.400 -0.049 0.000 2.354 55 D HA 0.014 4.653 4.640 -0.001 0.000 0.209 55 D C 1.732 177.991 176.300 -0.067 0.000 1.015 55 D CA 0.534 54.515 54.000 -0.032 0.000 0.867 55 D CB -0.129 40.681 40.800 0.018 0.000 0.933 55 D HN 0.553 nan 8.370 nan 0.000 0.520 56 M N 0.588 120.097 119.600 -0.151 0.000 2.073 56 M HA -0.324 4.156 4.480 -0.001 0.000 0.258 56 M C 2.123 178.192 176.300 -0.386 0.000 1.070 56 M CA 1.756 56.797 55.300 -0.430 0.000 1.103 56 M CB 0.093 32.314 32.600 -0.632 0.000 1.321 56 M HN -0.181 nan 8.290 nan 0.000 0.405 57 Q N 0.194 119.841 119.800 -0.255 0.000 2.135 57 Q HA -0.081 4.259 4.340 -0.001 0.000 0.204 57 Q C 1.861 177.785 176.000 -0.126 0.000 0.981 57 Q CA 2.381 58.069 55.803 -0.193 0.000 0.856 57 Q CB -0.960 27.696 28.738 -0.137 0.000 0.902 57 Q HN 0.679 nan 8.270 nan 0.000 0.425 58 G N -0.873 107.874 108.800 -0.089 0.000 2.421 58 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.217 58 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.217 58 G C 1.409 176.296 174.900 -0.022 0.000 1.143 58 G CA 0.786 45.858 45.100 -0.047 0.000 0.784 58 G HN 0.296 nan 8.290 nan 0.000 0.541 59 V N 0.563 120.471 119.914 -0.010 0.000 2.358 59 V HA -0.150 3.969 4.120 -0.001 0.000 0.246 59 V C 2.990 179.128 176.094 0.073 0.000 1.047 59 V CA 1.364 63.704 62.300 0.068 0.000 1.035 59 V CB -0.233 31.706 31.823 0.192 0.000 0.658 59 V HN 0.242 nan 8.190 nan 0.000 0.452 60 V N -0.219 119.691 119.914 -0.008 0.000 2.295 60 V HA -0.262 3.858 4.120 -0.001 0.000 0.246 60 V C 2.578 178.664 176.094 -0.014 0.000 1.049 60 V CA 2.647 64.945 62.300 -0.005 0.000 1.024 60 V CB -0.949 30.804 31.823 -0.117 0.000 0.648 60 V HN 0.592 nan 8.190 nan 0.000 0.447 61 T N -0.441 114.092 114.554 -0.034 0.000 2.746 61 T HA -0.178 4.171 4.350 -0.001 0.000 0.267 61 T C 1.630 176.326 174.700 -0.006 0.000 1.039 61 T CA 1.677 63.760 62.100 -0.029 0.000 1.142 61 T CB -0.336 68.511 68.868 -0.035 0.000 0.866 61 T HN 0.453 nan 8.240 nan 0.000 0.444 62 D N 0.601 121.004 120.400 0.005 0.000 2.224 62 D HA 0.048 4.687 4.640 -0.001 0.000 0.205 62 D C 2.316 178.638 176.300 0.037 0.000 0.965 62 D CA 0.770 54.779 54.000 0.016 0.000 0.852 62 D CB -0.625 40.182 40.800 0.012 0.000 0.947 62 D HN 0.461 nan 8.370 nan 0.000 0.494 63 G N 0.920 109.755 108.800 0.057 0.000 2.418 63 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.217 63 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.217 63 G C 1.570 176.574 174.900 0.174 0.000 1.158 63 G CA 0.580 45.742 45.100 0.105 0.000 0.771 63 G HN 0.205 nan 8.290 nan 0.000 0.545 64 M N 0.864 120.513 119.600 0.082 0.000 2.108 64 M HA -0.025 4.454 4.480 -0.001 0.000 0.261 64 M C 2.691 179.060 176.300 0.115 0.000 1.066 64 M CA 1.819 57.139 55.300 0.033 0.000 1.107 64 M CB -0.078 32.475 32.600 -0.077 0.000 1.356 64 M HN 0.282 nan 8.290 nan 0.000 0.406 65 A N -1.037 121.821 122.820 0.062 0.000 2.066 65 A HA -0.062 4.258 4.320 -0.001 0.000 0.218 65 A C 2.029 179.641 177.584 0.046 0.000 1.157 65 A CA 1.683 53.746 52.037 0.044 0.000 0.670 65 A CB -0.559 18.451 19.000 0.018 0.000 0.804 65 A HN 0.588 nan 8.150 nan 0.000 0.453 66 S N -1.044 114.687 115.700 0.051 0.000 2.428 66 S HA 0.371 4.840 4.470 -0.001 0.000 0.230 66 S C 1.091 175.636 174.600 -0.092 0.000 1.014 66 S CA 0.811 59.004 58.200 -0.011 0.000 0.957 66 S CB -0.341 62.849 63.200 -0.016 0.000 0.784 66 S HN 1.720 nan 8.310 nan 0.000 0.499 67 G N 0.670 109.373 108.800 -0.162 0.000 2.629 67 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.686 67 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.686 67 G C -0.004 174.316 174.900 -0.966 0.000 1.232 67 G CA -0.303 44.556 45.100 -0.401 0.000 0.803 67 G HN 0.238 nan 8.290 nan 0.000 0.638 68 L N 0.796 121.394 121.223 -1.041 0.000 2.043 68 L HA -0.053 4.287 4.340 -0.001 0.000 0.212 68 L C 2.735 179.388 176.870 -0.362 0.000 1.075 68 L CA 3.275 57.653 54.840 -0.771 0.000 0.752 68 L CB -0.517 41.404 42.059 -0.229 0.000 0.891 68 L HN 0.877 nan 8.230 nan 0.000 0.432 69 D N -1.472 118.783 120.400 -0.242 0.000 2.218 69 D HA -0.217 4.422 4.640 -0.001 0.000 0.204 69 D C 1.218 177.443 176.300 -0.125 0.000 0.976 69 D CA 0.994 54.915 54.000 -0.132 0.000 0.853 69 D CB -0.276 40.470 40.800 -0.089 0.000 0.939 69 D HN 0.267 nan 8.370 nan 0.000 0.481 70 K N 0.510 120.801 120.400 -0.181 0.000 2.446 70 K HA 0.054 4.373 4.320 -0.001 0.000 0.203 70 K C -0.296 176.229 176.600 -0.125 0.000 1.027 70 K CA -0.231 55.983 56.287 -0.121 0.000 1.166 70 K CB -0.057 32.380 32.500 -0.105 0.000 0.869 70 K HN -0.025 nan 8.250 nan 0.000 0.504 71 D N 0.082 120.383 120.400 -0.166 0.000 2.911 71 D HA -0.229 4.410 4.640 -0.001 0.000 0.227 71 D C -0.726 175.576 176.300 0.003 0.000 1.164 71 D CA 0.603 54.565 54.000 -0.064 0.000 0.782 71 D CB -1.691 39.146 40.800 0.063 0.000 1.094 71 D HN 0.267 nan 8.370 nan 0.000 0.425 72 Y N -2.657 117.641 120.300 -0.002 0.000 3.305 72 Y HA -0.255 4.295 4.550 -0.001 0.000 0.212 72 Y C 0.350 176.239 175.900 -0.018 0.000 1.248 72 Y CA 0.561 58.643 58.100 -0.031 0.000 1.359 72 Y CB -1.613 36.811 38.460 -0.060 0.000 1.407 72 Y HN 0.354 nan 8.280 nan 0.000 0.572 73 L N 0.241 121.486 121.223 0.037 0.000 2.470 73 L HA 0.342 4.681 4.340 -0.001 0.000 0.268 73 L C 0.061 176.910 176.870 -0.034 0.000 0.964 73 L CA -1.010 53.818 54.840 -0.019 0.000 0.839 73 L CB 1.872 43.847 42.059 -0.139 0.000 1.276 73 L HN 0.024 nan 8.230 nan 0.000 0.403 74 K N 4.325 124.713 120.400 -0.019 0.000 2.412 74 K HA 0.256 4.576 4.320 -0.001 0.000 0.281 74 K C -2.419 174.165 176.600 -0.027 0.000 1.027 74 K CA -1.148 55.130 56.287 -0.015 0.000 0.989 74 K CB 0.931 33.430 32.500 -0.001 0.000 0.935 74 K HN 0.172 nan 8.250 nan 0.000 0.475 75 P HA 0.040 nan 4.420 nan 0.000 0.271 75 P C -1.132 176.172 177.300 0.006 0.000 1.216 75 P CA 0.152 63.249 63.100 -0.004 0.000 0.776 75 P CB 0.419 32.121 31.700 0.003 0.000 0.881 76 D N -0.498 119.915 120.400 0.021 0.000 2.751 76 D HA -0.190 4.449 4.640 -0.001 0.000 0.233 76 D C -0.143 176.171 176.300 0.023 0.000 1.149 76 D CA 0.962 54.981 54.000 0.032 0.000 0.682 76 D CB -1.035 39.783 40.800 0.030 0.000 1.068 76 D HN 0.464 nan 8.370 nan 0.000 0.429 77 D N 0.542 120.947 120.400 0.009 0.000 2.363 77 D HA 0.042 4.682 4.640 -0.001 0.000 0.263 77 D C 1.401 177.716 176.300 0.025 0.000 1.258 77 D CA 0.504 54.510 54.000 0.010 0.000 0.907 77 D CB 0.825 41.623 40.800 -0.004 0.000 1.107 77 D HN 0.178 nan 8.370 nan 0.000 0.495 78 S N 4.232 119.948 115.700 0.028 0.000 2.420 78 S HA -0.231 4.238 4.470 -0.001 0.000 0.237 78 S C 1.594 176.218 174.600 0.040 0.000 1.023 78 S CA 0.854 59.074 58.200 0.034 0.000 0.991 78 S CB -0.064 63.153 63.200 0.029 0.000 0.792 78 S HN 0.559 nan 8.310 nan 0.000 0.488 79 R N 0.509 121.032 120.500 0.040 0.000 2.275 79 R HA 0.243 4.583 4.340 -0.001 0.000 0.199 79 R C -0.271 176.064 176.300 0.059 0.000 0.989 79 R CA 0.141 56.272 56.100 0.051 0.000 1.016 79 R CB -0.042 30.288 30.300 0.050 0.000 0.918 79 R HN 0.262 nan 8.270 nan 0.000 0.473 80 V N 1.896 121.837 119.914 0.044 0.000 2.408 80 V HA 0.063 4.183 4.120 -0.001 0.000 0.267 80 V C 1.427 177.537 176.094 0.026 0.000 1.047 80 V CA 0.051 62.368 62.300 0.028 0.000 0.937 80 V CB 1.205 33.029 31.823 0.002 0.000 0.999 80 V HN 0.191 nan 8.190 nan 0.000 0.472 81 I N 3.664 124.219 120.570 -0.026 0.000 2.286 81 I HA 0.131 4.301 4.170 -0.001 0.000 0.245 81 I C 1.091 177.155 176.117 -0.088 0.000 1.104 81 I CA 1.324 62.582 61.300 -0.070 0.000 1.397 81 I CB 0.116 38.014 38.000 -0.170 0.000 1.072 81 I HN 0.724 nan 8.210 nan 0.000 0.417 82 A N -0.380 122.374 122.820 -0.111 0.000 2.608 82 A HA 0.685 5.004 4.320 -0.001 0.000 0.292 82 A C -1.364 176.298 177.584 0.129 0.000 1.066 82 A CA -0.451 51.578 52.037 -0.014 0.000 0.676 82 A CB 1.003 19.900 19.000 -0.171 0.000 1.277 82 A HN 0.480 nan 8.150 nan 0.000 0.413 83 H N -1.704 117.425 119.070 0.098 0.000 3.037 83 H HA 0.754 5.309 4.556 -0.001 0.000 0.336 83 H C -0.280 175.154 175.328 0.177 0.000 1.323 83 H CA -0.148 55.982 56.048 0.137 0.000 1.159 83 H CB 0.863 30.649 29.762 0.040 0.000 1.882 83 H HN 0.985 nan 8.280 nan 0.000 0.535 84 T N -0.631 114.082 114.554 0.265 0.000 2.880 84 T HA 0.500 4.850 4.350 -0.001 0.000 0.279 84 T C -0.033 174.826 174.700 0.264 0.000 0.990 84 T CA -1.172 61.024 62.100 0.159 0.000 0.938 84 T CB 1.017 70.003 68.868 0.196 0.000 1.206 84 T HN 0.580 nan 8.240 nan 0.000 0.573 85 K N -0.129 120.385 120.400 0.190 0.000 2.127 85 K HA 0.491 4.810 4.320 -0.001 0.000 0.240 85 K C -0.473 176.259 176.600 0.219 0.000 1.024 85 K CA -0.975 55.435 56.287 0.204 0.000 0.918 85 K CB 0.388 32.966 32.500 0.130 0.000 1.108 85 K HN 0.529 nan 8.250 nan 0.000 0.485 86 L N 2.119 123.464 121.223 0.204 0.000 2.281 86 L HA 0.324 4.664 4.340 -0.001 0.000 0.285 86 L C -0.244 176.741 176.870 0.191 0.000 1.074 86 L CA -0.068 54.913 54.840 0.235 0.000 0.817 86 L CB -0.018 42.191 42.059 0.250 0.000 1.168 86 L HN 0.521 nan 8.230 nan 0.000 0.434 87 I N 2.004 122.699 120.570 0.209 0.000 2.474 87 I HA 0.808 4.977 4.170 -0.001 0.000 0.294 87 I C 0.436 176.646 176.117 0.155 0.000 1.005 87 I CA -0.646 60.751 61.300 0.161 0.000 1.113 87 I CB 1.701 39.803 38.000 0.169 0.000 1.289 87 I HN 0.597 nan 8.210 nan 0.000 0.436 88 G N 3.376 112.184 108.800 0.014 0.000 2.588 88 G HA2 0.433 4.392 3.960 -0.001 0.000 0.281 88 G HA3 0.433 4.392 3.960 -0.001 0.000 0.281 88 G C -0.100 174.509 174.900 -0.485 0.000 1.236 88 G CA -0.450 44.545 45.100 -0.175 0.000 0.969 88 G HN 0.922 nan 8.290 nan 0.000 0.504 89 S N -1.590 113.617 115.700 -0.821 0.000 2.579 89 S HA 0.438 4.908 4.470 -0.001 0.000 0.275 89 S C 1.397 175.834 174.600 -0.272 0.000 1.345 89 S CA 0.531 58.276 58.200 -0.758 0.000 1.031 89 S CB 1.066 63.938 63.200 -0.547 0.000 0.892 89 S HN 2.379 nan 8.310 nan 0.000 0.529 90 G N 0.928 109.639 108.800 -0.149 0.000 2.205 90 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.261 90 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.261 90 G C -0.178 174.704 174.900 -0.029 0.000 0.980 90 G CA 0.385 45.448 45.100 -0.061 0.000 0.632 90 G HN 0.844 nan 8.290 nan 0.000 0.533 91 E N -0.444 119.744 120.200 -0.021 0.000 2.243 91 E HA 0.734 5.083 4.350 -0.001 0.000 0.260 91 E C -0.297 176.337 176.600 0.056 0.000 0.985 91 E CA -0.919 55.491 56.400 0.017 0.000 0.858 91 E CB 1.547 31.258 29.700 0.019 0.000 1.210 91 E HN 0.119 nan 8.360 nan 0.000 0.411 92 K N 0.655 121.084 120.400 0.049 0.000 2.469 92 K HA 0.412 4.731 4.320 -0.001 0.000 0.254 92 K C -2.043 174.583 176.600 0.042 0.000 0.939 92 K CA -0.453 55.863 56.287 0.048 0.000 0.812 92 K CB 1.919 34.431 32.500 0.021 0.000 1.301 92 K HN 0.407 nan 8.250 nan 0.000 0.433 93 D N 0.383 120.806 120.400 0.039 0.000 2.609 93 D HA 0.598 5.238 4.640 -0.001 0.000 0.239 93 D C -1.464 174.829 176.300 -0.012 0.000 1.229 93 D CA -0.207 53.808 54.000 0.025 0.000 0.808 93 D CB 2.078 42.913 40.800 0.059 0.000 1.448 93 D HN 0.477 nan 8.370 nan 0.000 0.433 94 S N -0.104 115.574 115.700 -0.037 0.000 2.627 94 S HA 0.807 5.277 4.470 -0.001 0.000 0.283 94 S C -1.466 173.092 174.600 -0.071 0.000 1.127 94 S CA -0.744 57.405 58.200 -0.086 0.000 0.863 94 S CB 2.061 65.199 63.200 -0.103 0.000 1.121 94 S HN 0.376 nan 8.310 nan 0.000 0.479 95 V N 1.446 121.307 119.914 -0.088 0.000 2.851 95 V HA 0.692 4.811 4.120 -0.001 0.000 0.307 95 V C -1.359 174.745 176.094 0.016 0.000 1.129 95 V CA -0.112 62.182 62.300 -0.010 0.000 0.932 95 V CB 2.266 34.126 31.823 0.060 0.000 1.024 95 V HN 0.970 nan 8.190 nan 0.000 0.426 96 T N 7.431 122.009 114.554 0.040 0.000 2.807 96 T HA 0.771 5.120 4.350 -0.001 0.000 0.279 96 T C -0.889 173.885 174.700 0.123 0.000 0.993 96 T CA -0.145 61.949 62.100 -0.011 0.000 0.970 96 T CB 0.973 69.793 68.868 -0.080 0.000 0.950 96 T HN 0.689 nan 8.240 nan 0.000 0.441 97 F N -0.481 119.487 119.950 0.029 0.000 2.613 97 F HA 0.683 5.210 4.527 -0.001 0.000 0.314 97 F C -0.723 175.106 175.800 0.049 0.000 1.075 97 F CA -1.469 56.559 58.000 0.047 0.000 0.945 97 F CB 0.967 40.015 39.000 0.080 0.000 1.310 97 F HN 0.231 nan 8.300 nan 0.000 0.467 98 D N 1.545 122.016 120.400 0.117 0.000 2.308 98 D HA 0.177 4.817 4.640 -0.001 0.000 0.251 98 D C 0.960 177.298 176.300 0.063 0.000 1.127 98 D CA -0.155 53.861 54.000 0.026 0.000 0.876 98 D CB 2.532 43.365 40.800 0.055 0.000 1.176 98 D HN 0.481 nan 8.370 nan 0.000 0.446 99 V N 2.175 122.069 119.914 -0.032 0.000 3.380 99 V HA -0.170 3.950 4.120 -0.001 0.000 0.268 99 V C 2.264 178.381 176.094 0.039 0.000 1.168 99 V CA 1.399 63.697 62.300 -0.003 0.000 1.156 99 V CB -0.507 31.280 31.823 -0.059 0.000 0.785 99 V HN 0.584 nan 8.190 nan 0.000 0.487 100 S N -0.080 115.646 115.700 0.044 0.000 2.507 100 S HA -0.118 4.352 4.470 -0.001 0.000 0.235 100 S C 1.623 176.263 174.600 0.067 0.000 0.988 100 S CA 0.669 58.898 58.200 0.048 0.000 0.944 100 S CB -0.382 62.842 63.200 0.040 0.000 0.762 100 S HN 0.642 nan 8.310 nan 0.000 0.526 101 K N 0.661 121.116 120.400 0.092 0.000 2.525 101 K HA 0.262 4.581 4.320 -0.001 0.000 0.192 101 K C -0.099 176.540 176.600 0.065 0.000 1.029 101 K CA 0.200 56.541 56.287 0.091 0.000 1.029 101 K CB -0.209 32.359 32.500 0.113 0.000 0.814 101 K HN 0.444 nan 8.250 nan 0.000 0.503 102 L N 1.412 122.659 121.223 0.040 0.000 2.330 102 L HA 0.392 4.731 4.340 -0.001 0.000 0.271 102 L C -0.338 176.602 176.870 0.117 0.000 1.013 102 L CA -1.023 53.817 54.840 -0.000 0.000 0.816 102 L CB 1.576 43.531 42.059 -0.174 0.000 1.287 102 L HN -0.035 nan 8.230 nan 0.000 0.435 103 K N 0.035 120.572 120.400 0.228 0.000 2.435 103 K HA 0.526 4.846 4.320 -0.001 0.000 0.251 103 K C -0.972 175.731 176.600 0.172 0.000 0.954 103 K CA -1.014 55.368 56.287 0.158 0.000 0.820 103 K CB 2.216 34.791 32.500 0.125 0.000 1.292 103 K HN 0.246 nan 8.250 nan 0.000 0.436 104 E N 0.664 120.927 120.200 0.106 0.000 2.502 104 E HA 0.126 4.475 4.350 -0.001 0.000 0.261 104 E C 0.684 177.322 176.600 0.062 0.000 0.974 104 E CA 2.256 58.705 56.400 0.081 0.000 0.936 104 E CB 0.143 29.874 29.700 0.052 0.000 0.926 104 E HN 0.828 nan 8.360 nan 0.000 0.459 105 G N 3.200 112.028 108.800 0.047 0.000 2.221 105 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.265 105 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.265 105 G C -0.001 174.881 174.900 -0.030 0.000 1.041 105 G CA 0.532 45.637 45.100 0.010 0.000 0.807 105 G HN 0.536 nan 8.290 nan 0.000 0.502 106 E N -0.607 119.556 120.200 -0.062 0.000 2.288 106 E HA 0.567 4.917 4.350 -0.001 0.000 0.268 106 E C -0.016 176.335 176.600 -0.414 0.000 0.885 106 E CA -0.811 55.446 56.400 -0.239 0.000 0.767 106 E CB 1.080 30.626 29.700 -0.256 0.000 1.220 106 E HN 0.380 nan 8.360 nan 0.000 0.427 107 Q N 2.212 121.734 119.800 -0.462 0.000 2.271 107 Q HA 0.367 4.706 4.340 -0.001 0.000 0.258 107 Q C -1.372 174.303 176.000 -0.541 0.000 0.936 107 Q CA -0.488 55.115 55.803 -0.333 0.000 0.909 107 Q CB 1.404 30.039 28.738 -0.172 0.000 1.253 107 Q HN 0.407 nan 8.270 nan 0.000 0.440 108 Y N 0.949 121.262 120.300 0.022 0.000 2.485 108 Y HA 0.553 5.103 4.550 -0.000 0.000 0.345 108 Y C -0.172 175.752 175.900 0.040 0.000 0.998 108 Y CA -1.102 57.016 58.100 0.030 0.000 1.059 108 Y CB 1.556 40.038 38.460 0.037 0.000 1.234 108 Y HN 0.390 nan 8.280 nan 0.000 0.461 109 M N 3.939 123.663 119.600 0.207 0.000 2.321 109 M HA 0.372 4.852 4.480 -0.001 0.000 0.315 109 M C -1.147 175.270 176.300 0.195 0.000 1.052 109 M CA -0.949 54.432 55.300 0.135 0.000 0.936 109 M CB 1.437 34.080 32.600 0.073 0.000 1.639 109 M HN 0.656 nan 8.290 nan 0.000 0.433 110 F N 2.349 122.295 119.950 -0.005 0.000 2.458 110 F HA 0.964 5.491 4.527 -0.001 0.000 0.330 110 F C -1.065 174.701 175.800 -0.056 0.000 1.082 110 F CA -1.166 56.585 58.000 -0.414 0.000 0.995 110 F CB 1.062 39.612 39.000 -0.749 0.000 1.170 110 F HN 0.502 nan 8.300 nan 0.000 0.478 111 F N 0.589 120.482 119.950 -0.095 0.000 2.741 111 F HA 0.560 5.086 4.527 -0.001 0.000 0.311 111 F C -1.451 174.485 175.800 0.227 0.000 1.149 111 F CA -1.961 56.092 58.000 0.087 0.000 0.930 111 F CB 0.235 39.219 39.000 -0.026 0.000 1.312 111 F HN 0.873 nan 8.300 nan 0.000 0.450 112 C N 1.357 120.921 119.300 0.440 0.000 2.370 112 C HA 0.688 5.148 4.460 -0.001 0.000 0.354 112 C C 1.345 176.545 174.990 0.351 0.000 1.218 112 C CA 0.632 59.855 59.018 0.342 0.000 2.154 112 C CB 0.894 28.770 27.740 0.228 0.000 2.391 112 C HN 1.056 nan 8.230 nan 0.000 0.540 113 T N 1.669 116.400 114.554 0.295 0.000 3.134 113 T HA 0.189 4.539 4.350 -0.001 0.000 0.260 113 T C 0.139 174.900 174.700 0.102 0.000 1.027 113 T CA -0.241 62.005 62.100 0.243 0.000 0.913 113 T CB -0.417 68.592 68.868 0.235 0.000 1.046 113 T HN 0.612 nan 8.240 nan 0.000 0.553 114 F N 3.948 123.895 119.950 -0.005 0.000 2.608 114 F HA 0.302 4.828 4.527 -0.001 0.000 0.380 114 F C -2.256 173.290 175.800 -0.423 0.000 1.083 114 F CA -2.294 55.546 58.000 -0.267 0.000 1.266 114 F CB 0.320 39.186 39.000 -0.223 0.000 1.076 114 F HN -0.019 nan 8.300 nan 0.000 0.574 115 P HA 0.069 nan 4.420 nan 0.000 0.259 115 P C 0.493 177.661 177.300 -0.221 0.000 1.163 115 P CA 1.778 64.512 63.100 -0.610 0.000 0.760 115 P CB 0.237 31.457 31.700 -0.801 0.000 0.762 116 G N 2.369 111.140 108.800 -0.049 0.000 2.212 116 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.266 116 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.266 116 G C 0.894 175.961 174.900 0.278 0.000 0.978 116 G CA 0.374 45.538 45.100 0.107 0.000 0.632 116 G HN 0.730 nan 8.290 nan 0.000 0.537 117 H N 0.106 119.233 119.070 0.096 0.000 2.654 117 H HA 0.151 4.706 4.556 -0.001 0.000 0.264 117 H C 2.731 178.080 175.328 0.035 0.000 0.954 117 H CA 0.724 56.818 56.048 0.077 0.000 1.199 117 H CB 0.384 30.227 29.762 0.135 0.000 1.446 117 H HN 0.591 nan 8.280 nan 0.000 0.516 118 S N 1.102 116.895 115.700 0.156 0.000 2.423 118 S HA -0.104 4.365 4.470 -0.001 0.000 0.231 118 S C 2.297 176.923 174.600 0.043 0.000 1.014 118 S CA 0.664 58.933 58.200 0.116 0.000 0.965 118 S CB -0.161 63.094 63.200 0.092 0.000 0.785 118 S HN 0.391 nan 8.310 nan 0.000 0.495 119 A N 1.560 124.389 122.820 0.016 0.000 2.070 119 A HA 0.190 4.509 4.320 -0.001 0.000 0.220 119 A C 2.197 179.772 177.584 -0.015 0.000 1.159 119 A CA 1.125 53.154 52.037 -0.013 0.000 0.656 119 A CB -0.517 18.475 19.000 -0.015 0.000 0.800 119 A HN 0.562 nan 8.150 nan 0.000 0.453 120 L N -1.926 119.288 121.223 -0.015 0.000 2.463 120 L HA 0.247 4.586 4.340 -0.001 0.000 0.219 120 L C 0.561 177.399 176.870 -0.054 0.000 1.088 120 L CA 0.545 55.357 54.840 -0.046 0.000 0.849 120 L CB -0.303 41.701 42.059 -0.091 0.000 1.012 120 L HN 0.395 nan 8.230 nan 0.000 0.468 121 M N 2.033 121.611 119.600 -0.036 0.000 2.065 121 M HA 0.281 4.761 4.480 -0.001 0.000 0.308 121 M C -0.587 175.834 176.300 0.202 0.000 0.939 121 M CA -0.054 55.216 55.300 -0.050 0.000 0.890 121 M CB 1.194 33.545 32.600 -0.414 0.000 1.383 121 M HN 0.001 nan 8.290 nan 0.000 0.381 122 K N 0.950 121.427 120.400 0.129 0.000 2.579 122 K HA 0.941 5.261 4.320 -0.001 0.000 0.284 122 K C -1.297 175.069 176.600 -0.390 0.000 0.990 122 K CA -0.687 55.553 56.287 -0.078 0.000 0.880 122 K CB 2.594 35.070 32.500 -0.040 0.000 1.488 122 K HN 0.530 nan 8.250 nan 0.000 0.425 123 G N 0.091 108.330 108.800 -0.935 0.000 2.548 123 G HA2 0.473 4.432 3.960 -0.001 0.000 0.301 123 G HA3 0.473 4.432 3.960 -0.001 0.000 0.301 123 G C -1.356 173.196 174.900 -0.581 0.000 1.349 123 G CA -0.449 44.165 45.100 -0.810 0.000 0.792 123 G HN 0.816 nan 8.290 nan 0.000 0.481 124 T N -1.783 112.706 114.554 -0.108 0.000 2.929 124 T HA 0.725 5.075 4.350 -0.001 0.000 0.284 124 T C -0.457 174.431 174.700 0.315 0.000 1.014 124 T CA -0.624 61.526 62.100 0.085 0.000 1.051 124 T CB 1.895 70.804 68.868 0.068 0.000 1.028 124 T HN 0.969 nan 8.240 nan 0.000 0.485 125 L N 1.421 122.825 121.223 0.302 0.000 2.385 125 L HA 0.712 5.052 4.340 -0.001 0.000 0.273 125 L C -0.917 176.093 176.870 0.233 0.000 0.990 125 L CA -0.260 54.749 54.840 0.281 0.000 0.821 125 L CB 2.205 44.435 42.059 0.286 0.000 1.279 125 L HN 0.873 nan 8.230 nan 0.000 0.412 126 T N 5.450 120.090 114.554 0.143 0.000 2.861 126 T HA 0.425 4.774 4.350 -0.001 0.000 0.287 126 T C -0.721 174.016 174.700 0.062 0.000 1.003 126 T CA -0.393 61.783 62.100 0.128 0.000 0.977 126 T CB 1.605 70.528 68.868 0.091 0.000 0.996 126 T HN 0.470 nan 8.240 nan 0.000 0.448 127 L N 4.567 125.839 121.223 0.083 0.000 2.265 127 L HA 0.516 4.855 4.340 -0.001 0.000 0.288 127 L C 0.288 177.176 176.870 0.030 0.000 1.058 127 L CA -0.396 54.460 54.840 0.027 0.000 0.809 127 L CB 0.552 42.645 42.059 0.056 0.000 1.179 127 L HN 0.711 nan 8.230 nan 0.000 0.429 128 K N 0.000 120.406 120.400 0.010 0.000 2.780 128 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 128 K CA 0.000 56.298 56.287 0.018 0.000 0.838 128 K CB 0.000 32.510 32.500 0.017 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543