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 1jvo_1_B 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 0.000 177.558 177.584 -0.043 0.000 1.274 1 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 1 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 2 E N -0.034 120.132 120.200 -0.056 0.000 2.133 2 E HA 0.488 4.838 4.350 0.001 0.000 0.274 2 E C -0.587 175.966 176.600 -0.079 0.000 0.930 2 E CA 0.133 56.513 56.400 -0.033 0.000 0.770 2 E CB 0.782 30.465 29.700 -0.028 0.000 1.104 2 E HN 1.242 nan 8.360 nan 0.000 0.403 3 c N 2.990 121.579 118.600 -0.017 0.000 4.432 3 c HA -0.156 4.415 4.570 0.001 0.000 0.294 3 c C 0.090 173.740 174.090 -0.734 0.000 1.398 3 c CA 0.825 57.083 56.329 -0.119 0.000 1.988 3 c CB -3.380 39.075 42.510 -0.092 0.000 1.251 3 c HN 0.744 nan 8.230 nan 0.000 0.791 4 S N -2.399 112.833 115.700 -0.779 0.000 2.565 4 S HA 0.784 5.255 4.470 0.001 0.000 0.274 4 S C -1.235 173.059 174.600 -0.509 0.000 1.144 4 S CA -0.093 57.568 58.200 -0.899 0.000 0.849 4 S CB 1.928 64.834 63.200 -0.491 0.000 1.103 4 S HN 1.648 nan 8.310 nan 0.000 0.455 5 V N 0.828 120.482 119.914 -0.434 0.000 2.971 5 V HA 0.687 4.808 4.120 0.001 0.000 0.309 5 V C -2.046 173.912 176.094 -0.227 0.000 1.130 5 V CA -0.577 61.605 62.300 -0.196 0.000 0.964 5 V CB 2.303 34.105 31.823 -0.036 0.000 1.029 5 V HN 1.055 nan 8.190 nan 0.000 0.427 6 D N 4.861 125.168 120.400 -0.156 0.000 2.349 6 D HA 0.546 5.186 4.640 0.001 0.000 0.232 6 D C -0.544 175.685 176.300 -0.118 0.000 1.071 6 D CA 0.332 54.250 54.000 -0.137 0.000 0.832 6 D CB 1.795 42.541 40.800 -0.090 0.000 1.086 6 D HN 0.643 nan 8.370 nan 0.000 0.504 7 I N 1.272 121.756 120.570 -0.143 0.000 2.646 7 I HA 0.365 4.535 4.170 0.001 0.000 0.299 7 I C -1.173 174.951 176.117 0.012 0.000 1.036 7 I CA -0.569 60.673 61.300 -0.098 0.000 1.074 7 I CB 1.489 39.337 38.000 -0.254 0.000 1.258 7 I HN 0.150 nan 8.210 nan 0.000 0.430 8 Q N 4.266 124.125 119.800 0.098 0.000 2.377 8 Q HA 0.623 4.964 4.340 0.001 0.000 0.271 8 Q C -0.788 175.314 176.000 0.170 0.000 1.077 8 Q CA -0.970 54.904 55.803 0.118 0.000 0.820 8 Q CB 2.375 31.148 28.738 0.058 0.000 1.347 8 Q HN 0.814 nan 8.270 nan 0.000 0.444 9 G N 1.643 110.457 108.800 0.024 0.000 2.605 9 G HA2 0.410 4.371 3.960 0.001 0.000 0.304 9 G HA3 0.410 4.371 3.960 0.001 0.000 0.304 9 G C -0.769 173.897 174.900 -0.391 0.000 1.333 9 G CA -0.493 44.421 45.100 -0.311 0.000 0.973 9 G HN 0.618 nan 8.290 nan 0.000 0.507 10 N N 0.742 119.257 118.700 -0.308 0.000 2.538 10 N HA 0.280 5.020 4.740 0.001 0.000 0.292 10 N C 0.366 175.839 175.510 -0.062 0.000 1.262 10 N CA -0.910 52.034 53.050 -0.176 0.000 0.976 10 N CB 1.146 39.585 38.487 -0.080 0.000 1.161 10 N HN 0.133 nan 8.380 nan 0.000 0.598 11 D N -1.084 119.332 120.400 0.027 0.000 2.312 11 D HA -0.090 4.551 4.640 0.001 0.000 0.211 11 D C 0.520 176.806 176.300 -0.024 0.000 0.964 11 D CA 1.061 55.092 54.000 0.052 0.000 0.877 11 D CB -0.022 40.816 40.800 0.065 0.000 0.924 11 D HN 0.518 nan 8.370 nan 0.000 0.515 12 Q N -0.094 119.674 119.800 -0.053 0.000 2.329 12 Q HA 0.174 4.514 4.340 0.001 0.000 0.208 12 Q C 0.631 176.548 176.000 -0.137 0.000 0.934 12 Q CA -0.173 55.586 55.803 -0.074 0.000 0.951 12 Q CB -0.323 28.381 28.738 -0.057 0.000 1.017 12 Q HN 0.169 nan 8.270 nan 0.000 0.490 13 M N 0.106 119.585 119.600 -0.201 0.000 2.360 13 M HA -0.336 4.144 4.480 0.001 0.000 0.202 13 M C -1.453 174.612 176.300 -0.391 0.000 0.390 13 M CA 0.733 55.811 55.300 -0.370 0.000 0.470 13 M CB -0.709 31.670 32.600 -0.368 0.000 1.637 13 M HN 0.237 nan 8.290 nan 0.000 0.885 14 Q N -0.169 119.402 119.800 -0.381 0.000 2.389 14 Q HA 0.600 4.941 4.340 0.001 0.000 0.277 14 Q C -1.065 174.768 176.000 -0.279 0.000 1.082 14 Q CA -0.844 54.783 55.803 -0.293 0.000 0.810 14 Q CB 1.749 30.415 28.738 -0.121 0.000 1.374 14 Q HN 0.251 nan 8.270 nan 0.000 0.422 15 F N 1.806 121.715 119.950 -0.069 0.000 2.370 15 F HA 0.159 4.686 4.527 0.001 0.000 0.319 15 F C 1.408 177.221 175.800 0.021 0.000 1.129 15 F CA -0.777 57.224 58.000 0.002 0.000 1.109 15 F CB 0.626 39.724 39.000 0.164 0.000 1.262 15 F HN 0.558 nan 8.300 nan 0.000 0.534 16 N N 0.326 119.183 118.700 0.261 0.000 2.378 16 N HA 0.085 4.826 4.740 0.001 0.000 0.243 16 N C -0.475 175.116 175.510 0.135 0.000 1.137 16 N CA 0.205 53.339 53.050 0.140 0.000 0.862 16 N CB 0.498 39.036 38.487 0.085 0.000 1.116 16 N HN 0.624 nan 8.380 nan 0.000 0.499 17 T N -0.092 114.580 114.554 0.198 0.000 3.013 17 T HA 0.148 4.498 4.350 0.001 0.000 0.359 17 T C -1.499 173.380 174.700 0.299 0.000 1.845 17 T CA -0.584 61.627 62.100 0.184 0.000 1.075 17 T CB -0.064 68.877 68.868 0.123 0.000 1.727 17 T HN 0.321 nan 8.240 nan 0.000 0.503 18 N N 1.412 120.273 118.700 0.268 0.000 2.194 18 N HA 0.569 5.310 4.740 0.001 0.000 0.231 18 N C -0.383 175.302 175.510 0.292 0.000 1.247 18 N CA 0.109 53.333 53.050 0.290 0.000 0.884 18 N CB 1.378 39.949 38.487 0.140 0.000 1.146 18 N HN 0.821 nan 8.380 nan 0.000 0.516 19 A N 0.478 123.490 122.820 0.320 0.000 2.408 19 A HA 0.727 5.047 4.320 0.001 0.000 0.295 19 A C -1.376 176.351 177.584 0.239 0.000 1.040 19 A CA -0.606 51.598 52.037 0.278 0.000 0.707 19 A CB 1.066 20.159 19.000 0.155 0.000 1.235 19 A HN 0.197 nan 8.150 nan 0.000 0.418 20 I N 1.564 122.285 120.570 0.252 0.000 2.545 20 I HA 0.466 4.636 4.170 0.001 0.000 0.292 20 I C -0.382 175.768 176.117 0.055 0.000 1.040 20 I CA -0.426 60.938 61.300 0.105 0.000 1.068 20 I CB 2.734 40.748 38.000 0.023 0.000 1.251 20 I HN 0.575 nan 8.210 nan 0.000 0.424 21 T N 5.155 119.708 114.554 -0.002 0.000 2.792 21 T HA 0.427 4.777 4.350 0.001 0.000 0.280 21 T C -0.392 174.210 174.700 -0.164 0.000 0.990 21 T CA -0.442 61.635 62.100 -0.039 0.000 0.960 21 T CB 1.776 70.649 68.868 0.010 0.000 0.939 21 T HN 0.154 nan 8.240 nan 0.000 0.439 22 V N 3.962 123.725 119.914 -0.251 0.000 2.347 22 V HA 0.239 4.360 4.120 0.001 0.000 0.280 22 V C 0.311 176.327 176.094 -0.131 0.000 1.021 22 V CA -0.916 61.147 62.300 -0.395 0.000 0.847 22 V CB 1.325 32.821 31.823 -0.545 0.000 0.990 22 V HN 0.826 nan 8.190 nan 0.000 0.444 23 D N 4.191 124.570 120.400 -0.035 0.000 2.425 23 D HA 0.058 4.699 4.640 0.001 0.000 0.247 23 D C 1.142 177.440 176.300 -0.003 0.000 1.147 23 D CA 0.144 54.146 54.000 0.003 0.000 0.879 23 D CB 1.183 42.004 40.800 0.034 0.000 1.179 23 D HN 0.488 nan 8.370 nan 0.000 0.456 24 K N 1.312 121.712 120.400 -0.001 0.000 2.209 24 K HA -0.129 4.192 4.320 0.001 0.000 0.204 24 K C 1.922 178.523 176.600 0.002 0.000 1.048 24 K CA 1.237 57.525 56.287 0.002 0.000 0.940 24 K CB -0.009 32.497 32.500 0.009 0.000 0.729 24 K HN 0.456 nan 8.250 nan 0.000 0.451 25 S N 0.370 116.073 115.700 0.005 0.000 2.447 25 S HA -0.070 4.401 4.470 0.001 0.000 0.233 25 S C 1.062 175.661 174.600 -0.002 0.000 1.006 25 S CA 0.109 58.310 58.200 0.002 0.000 0.957 25 S CB -0.616 62.586 63.200 0.003 0.000 0.773 25 S HN 0.175 nan 8.310 nan 0.000 0.507 26 c N 2.704 121.306 118.600 0.004 0.000 2.653 26 c HA 0.378 4.949 4.570 0.001 0.000 0.421 26 c C 1.738 175.814 174.090 -0.023 0.000 1.334 26 c CA -0.495 55.833 56.329 -0.001 0.000 1.885 26 c CB 0.452 42.988 42.510 0.043 0.000 2.645 26 c HN 0.461 nan 8.230 nan 0.000 0.601 27 K N 0.762 121.140 120.400 -0.037 0.000 2.044 27 K HA -0.012 4.309 4.320 0.001 0.000 0.204 27 K C 0.891 177.446 176.600 -0.075 0.000 1.049 27 K CA 1.307 57.568 56.287 -0.044 0.000 0.945 27 K CB 0.028 32.505 32.500 -0.040 0.000 0.724 27 K HN 0.901 nan 8.250 nan 0.000 0.440 28 Q N -1.472 118.265 119.800 -0.105 0.000 2.456 28 Q HA 0.442 4.782 4.340 0.001 0.000 0.283 28 Q C -1.243 174.627 176.000 -0.216 0.000 1.084 28 Q CA -0.940 54.749 55.803 -0.189 0.000 0.801 28 Q CB 1.653 30.295 28.738 -0.160 0.000 1.434 28 Q HN -0.059 nan 8.270 nan 0.000 0.419 29 F N 0.437 120.000 119.950 -0.646 0.000 2.546 29 F HA 0.618 5.145 4.527 0.001 0.000 0.320 29 F C -0.976 174.546 175.800 -0.462 0.000 1.076 29 F CA -0.279 57.369 58.000 -0.587 0.000 0.928 29 F CB 2.598 41.151 39.000 -0.745 0.000 1.189 29 F HN 0.590 nan 8.300 nan 0.000 0.465 30 T N 4.220 118.257 114.554 -0.862 0.000 2.841 30 T HA 0.617 4.967 4.350 0.001 0.000 0.283 30 T C -1.305 173.045 174.700 -0.585 0.000 1.000 30 T CA -0.572 61.221 62.100 -0.512 0.000 0.977 30 T CB 1.742 70.371 68.868 -0.399 0.000 0.979 30 T HN 0.329 nan 8.240 nan 0.000 0.446 31 V N 4.267 123.947 119.914 -0.389 0.000 2.448 31 V HA 0.473 4.594 4.120 0.001 0.000 0.295 31 V C -0.639 175.218 176.094 -0.394 0.000 1.025 31 V CA -1.003 60.972 62.300 -0.540 0.000 0.859 31 V CB 1.774 32.956 31.823 -1.068 0.000 0.988 31 V HN 0.790 nan 8.190 nan 0.000 0.431 32 N N 4.529 123.027 118.700 -0.338 0.000 2.476 32 N HA 0.450 5.190 4.740 0.001 0.000 0.257 32 N C -0.985 174.425 175.510 -0.166 0.000 0.970 32 N CA -0.426 52.501 53.050 -0.206 0.000 0.938 32 N CB 2.415 40.805 38.487 -0.162 0.000 1.144 32 N HN 0.489 nan 8.380 nan 0.000 0.500 33 L N 2.182 123.350 121.223 -0.093 0.000 2.307 33 L HA 0.564 4.904 4.340 0.001 0.000 0.282 33 L C -0.039 176.869 176.870 0.064 0.000 1.051 33 L CA -0.176 54.668 54.840 0.006 0.000 0.804 33 L CB 1.140 43.261 42.059 0.103 0.000 1.197 33 L HN 0.591 nan 8.230 nan 0.000 0.431 34 S N 2.671 118.428 115.700 0.096 0.000 2.546 34 S HA 0.476 4.946 4.470 0.001 0.000 0.274 34 S C -1.042 173.663 174.600 0.176 0.000 1.121 34 S CA -0.745 57.526 58.200 0.118 0.000 0.887 34 S CB 1.395 64.635 63.200 0.067 0.000 1.094 34 S HN 0.738 nan 8.310 nan 0.000 0.474 35 H N 3.279 122.411 119.070 0.104 0.000 2.697 35 H HA 0.417 4.974 4.556 0.001 0.000 0.270 35 H C -2.290 173.083 175.328 0.075 0.000 1.188 35 H CA -2.092 54.029 56.048 0.121 0.000 1.322 35 H CB 1.649 31.479 29.762 0.113 0.000 1.405 35 H HN 0.515 nan 8.280 nan 0.000 0.502 36 P HA 0.081 nan 4.420 nan 0.000 0.253 36 P C 0.837 178.255 177.300 0.197 0.000 1.281 36 P CA 0.102 63.301 63.100 0.165 0.000 0.792 36 P CB 0.346 32.096 31.700 0.082 0.000 1.193 37 G N 0.828 109.871 108.800 0.405 0.000 2.494 37 G HA2 0.095 4.055 3.960 0.001 0.000 0.270 37 G HA3 0.095 4.055 3.960 0.001 0.000 0.270 37 G C 0.502 175.486 174.900 0.140 0.000 1.423 37 G CA -0.296 44.978 45.100 0.289 0.000 1.055 37 G HN 0.106 nan 8.290 nan 0.000 0.536 38 N N -2.064 116.682 118.700 0.077 0.000 2.325 38 N HA 0.189 4.930 4.740 0.001 0.000 0.220 38 N C 0.287 175.773 175.510 -0.040 0.000 1.176 38 N CA -0.311 52.742 53.050 0.006 0.000 0.861 38 N CB 0.476 38.972 38.487 0.015 0.000 1.230 38 N HN 0.183 nan 8.380 nan 0.000 0.479 39 L N 3.276 124.481 121.223 -0.029 0.000 2.426 39 L HA 0.267 4.607 4.340 0.001 0.000 0.271 39 L C -1.956 174.824 176.870 -0.149 0.000 1.169 39 L CA -1.552 53.252 54.840 -0.059 0.000 0.836 39 L CB 0.132 42.177 42.059 -0.023 0.000 1.112 39 L HN -0.036 nan 8.230 nan 0.000 0.465 40 P HA 0.020 nan 4.420 nan 0.000 0.274 40 P C 0.091 177.331 177.300 -0.101 0.000 1.246 40 P CA -0.550 62.485 63.100 -0.108 0.000 0.795 40 P CB 0.860 32.533 31.700 -0.045 0.000 1.006 41 K N 0.549 120.908 120.400 -0.069 0.000 2.189 41 K HA -0.215 4.105 4.320 0.001 0.000 0.207 41 K C 1.668 178.346 176.600 0.130 0.000 1.046 41 K CA 1.824 58.117 56.287 0.010 0.000 0.928 41 K CB -0.541 31.992 32.500 0.054 0.000 0.720 41 K HN 0.394 nan 8.250 nan 0.000 0.458 42 C N -0.423 118.953 119.300 0.126 0.000 2.418 42 C HA -0.136 4.325 4.460 0.001 0.000 0.280 42 C C 2.618 177.788 174.990 0.299 0.000 1.223 42 C CA 0.999 60.153 59.018 0.226 0.000 1.736 42 C CB -0.667 27.153 27.740 0.134 0.000 2.056 42 C HN 0.352 nan 8.230 nan 0.000 0.459 43 V N -0.857 119.110 119.914 0.088 0.000 2.535 43 V HA 0.002 4.122 4.120 0.001 0.000 0.246 43 V C 1.349 177.286 176.094 -0.261 0.000 1.045 43 V CA 1.498 63.804 62.300 0.011 0.000 1.058 43 V CB -0.341 31.490 31.823 0.014 0.000 0.689 43 V HN 0.504 nan 8.190 nan 0.000 0.461 44 M N 0.755 120.165 119.600 -0.318 0.000 3.002 44 M HA 0.504 4.984 4.480 0.001 0.000 0.398 44 M C 0.372 176.332 176.300 -0.566 0.000 1.366 44 M CA -0.470 54.596 55.300 -0.391 0.000 0.824 44 M CB 0.244 32.775 32.600 -0.114 0.000 1.414 44 M HN 0.167 nan 8.290 nan 0.000 0.501 45 G N 0.322 108.741 108.800 -0.634 0.000 2.527 45 G HA2 0.465 4.425 3.960 0.001 0.000 0.248 45 G HA3 0.465 4.425 3.960 0.001 0.000 0.248 45 G C -0.767 173.958 174.900 -0.292 0.000 1.231 45 G CA -0.103 44.831 45.100 -0.277 0.000 0.838 45 G HN 0.584 nan 8.290 nan 0.000 0.570 46 H N 0.180 119.415 119.070 0.275 0.000 2.928 46 H HA 0.459 5.015 4.556 0.000 0.000 0.371 46 H C -0.259 175.261 175.328 0.320 0.000 1.186 46 H CA -0.826 55.385 56.048 0.272 0.000 1.134 46 H CB 2.475 32.328 29.762 0.151 0.000 1.824 46 H HN 0.696 nan 8.280 nan 0.000 0.554 47 N N -0.304 118.697 118.700 0.502 0.000 2.853 47 N HA 0.203 4.943 4.740 0.001 0.000 0.258 47 N C -1.754 174.068 175.510 0.520 0.000 1.444 47 N CA -0.937 52.374 53.050 0.436 0.000 0.837 47 N CB 1.768 40.455 38.487 0.333 0.000 1.489 47 N HN 0.658 nan 8.380 nan 0.000 0.529 48 W N 1.055 122.485 121.300 0.216 0.000 2.499 48 W HA 0.682 5.342 4.660 0.000 0.000 0.320 48 W C -1.840 174.678 176.519 -0.002 0.000 1.010 48 W CA -0.524 56.892 57.345 0.119 0.000 1.267 48 W CB 1.051 30.516 29.460 0.009 0.000 1.316 48 W HN 0.370 nan 8.180 nan 0.000 0.431 49 V N 7.761 127.319 119.914 -0.594 0.000 2.495 49 V HA 0.476 4.597 4.120 0.001 0.000 0.298 49 V C -0.766 174.602 176.094 -1.209 0.000 1.031 49 V CA -1.018 60.837 62.300 -0.743 0.000 0.871 49 V CB 1.275 32.671 31.823 -0.711 0.000 0.988 49 V HN 0.430 nan 8.190 nan 0.000 0.432 50 L N 5.075 125.783 121.223 -0.859 0.000 2.329 50 L HA 0.961 5.301 4.340 0.001 0.000 0.279 50 L C 0.013 176.731 176.870 -0.253 0.000 1.014 50 L CA 0.611 55.052 54.840 -0.665 0.000 0.814 50 L CB 1.850 43.484 42.059 -0.710 0.000 1.257 50 L HN 0.972 nan 8.230 nan 0.000 0.424 51 S N 0.865 116.564 115.700 -0.002 0.000 2.661 51 S HA 0.602 5.073 4.470 0.001 0.000 0.268 51 S C -0.531 174.244 174.600 0.292 0.000 1.162 51 S CA -0.263 58.034 58.200 0.162 0.000 0.817 51 S CB 0.667 63.992 63.200 0.207 0.000 1.141 51 S HN 0.928 nan 8.310 nan 0.000 0.477 52 T N -0.824 113.870 114.554 0.233 0.000 2.898 52 T HA 0.609 4.959 4.350 0.001 0.000 0.301 52 T C 1.691 176.417 174.700 0.043 0.000 1.049 52 T CA -0.184 61.973 62.100 0.095 0.000 1.095 52 T CB 0.655 69.521 68.868 -0.004 0.000 0.976 52 T HN 1.478 nan 8.240 nan 0.000 0.539 53 A N 2.200 125.002 122.820 -0.029 0.000 1.948 53 A HA 0.033 4.353 4.320 0.001 0.000 0.220 53 A C 2.640 180.188 177.584 -0.059 0.000 1.177 53 A CA 2.036 54.046 52.037 -0.045 0.000 0.636 53 A CB -1.518 17.440 19.000 -0.069 0.000 0.815 53 A HN 1.292 nan 8.150 nan 0.000 0.449 54 A N -0.450 122.338 122.820 -0.053 0.000 1.972 54 A HA -0.145 4.176 4.320 0.001 0.000 0.219 54 A C 1.619 179.180 177.584 -0.038 0.000 1.169 54 A CA 1.717 53.725 52.037 -0.048 0.000 0.635 54 A CB -0.355 18.619 19.000 -0.042 0.000 0.810 54 A HN 0.499 nan 8.150 nan 0.000 0.446 55 D N -1.146 119.247 120.400 -0.013 0.000 2.350 55 D HA 0.016 4.656 4.640 0.001 0.000 0.213 55 D C 1.706 177.993 176.300 -0.022 0.000 1.031 55 D CA 0.399 54.400 54.000 0.002 0.000 0.861 55 D CB -0.119 40.709 40.800 0.046 0.000 0.926 55 D HN 0.548 nan 8.370 nan 0.000 0.520 56 M N 0.696 120.243 119.600 -0.088 0.000 2.110 56 M HA -0.339 4.141 4.480 0.001 0.000 0.257 56 M C 2.215 178.316 176.300 -0.331 0.000 1.071 56 M CA 1.803 56.904 55.300 -0.331 0.000 1.096 56 M CB 0.039 32.302 32.600 -0.561 0.000 1.300 56 M HN -0.181 nan 8.290 nan 0.000 0.411 57 Q N 0.093 119.750 119.800 -0.238 0.000 2.096 57 Q HA -0.141 4.199 4.340 0.001 0.000 0.208 57 Q C 1.827 177.764 176.000 -0.105 0.000 0.993 57 Q CA 2.596 58.297 55.803 -0.171 0.000 0.862 57 Q CB -1.092 27.574 28.738 -0.121 0.000 0.915 57 Q HN 0.725 nan 8.270 nan 0.000 0.416 58 G N -0.835 107.924 108.800 -0.069 0.000 2.433 58 G HA2 -0.226 3.734 3.960 0.001 0.000 0.216 58 G HA3 -0.226 3.734 3.960 0.001 0.000 0.216 58 G C 1.471 176.366 174.900 -0.009 0.000 1.186 58 G CA 1.153 46.235 45.100 -0.031 0.000 0.779 58 G HN 0.320 nan 8.290 nan 0.000 0.543 59 V N 0.566 120.490 119.914 0.016 0.000 2.287 59 V HA -0.195 3.925 4.120 0.001 0.000 0.248 59 V C 3.051 179.194 176.094 0.081 0.000 1.053 59 V CA 1.608 63.958 62.300 0.083 0.000 1.027 59 V CB -0.629 31.324 31.823 0.217 0.000 0.646 59 V HN 0.243 nan 8.190 nan 0.000 0.447 60 V N -0.126 119.800 119.914 0.020 0.000 2.287 60 V HA -0.304 3.816 4.120 0.001 0.000 0.248 60 V C 2.582 178.674 176.094 -0.004 0.000 1.053 60 V CA 2.742 65.047 62.300 0.008 0.000 1.027 60 V CB -1.077 30.677 31.823 -0.115 0.000 0.646 60 V HN 0.615 nan 8.190 nan 0.000 0.447 61 T N -0.400 114.139 114.554 -0.026 0.000 2.674 61 T HA -0.199 4.151 4.350 0.001 0.000 0.265 61 T C 1.684 176.384 174.700 -0.000 0.000 1.039 61 T CA 1.777 63.864 62.100 -0.021 0.000 1.150 61 T CB -0.393 68.458 68.868 -0.028 0.000 0.864 61 T HN 0.504 nan 8.240 nan 0.000 0.427 62 D N 0.675 121.080 120.400 0.009 0.000 2.178 62 D HA -0.012 4.629 4.640 0.001 0.000 0.202 62 D C 2.360 178.680 176.300 0.032 0.000 0.974 62 D CA 1.044 55.054 54.000 0.016 0.000 0.841 62 D CB -0.609 40.199 40.800 0.014 0.000 0.953 62 D HN 0.476 nan 8.370 nan 0.000 0.478 63 G N 1.285 110.116 108.800 0.053 0.000 2.418 63 G HA2 -0.279 3.682 3.960 0.001 0.000 0.217 63 G HA3 -0.279 3.682 3.960 0.001 0.000 0.217 63 G C 1.576 176.568 174.900 0.154 0.000 1.158 63 G CA 0.713 45.867 45.100 0.091 0.000 0.771 63 G HN 0.208 nan 8.290 nan 0.000 0.545 64 M N 0.891 120.548 119.600 0.095 0.000 2.108 64 M HA -0.031 4.449 4.480 0.001 0.000 0.261 64 M C 2.691 179.066 176.300 0.126 0.000 1.066 64 M CA 1.887 57.242 55.300 0.091 0.000 1.107 64 M CB -0.110 32.471 32.600 -0.032 0.000 1.356 64 M HN 0.278 nan 8.290 nan 0.000 0.406 65 A N -0.760 122.093 122.820 0.055 0.000 2.014 65 A HA -0.079 4.241 4.320 0.001 0.000 0.218 65 A C 2.034 179.619 177.584 0.002 0.000 1.163 65 A CA 1.779 53.830 52.037 0.023 0.000 0.652 65 A CB -0.675 18.329 19.000 0.007 0.000 0.808 65 A HN 0.614 nan 8.150 nan 0.000 0.449 66 S N -0.872 114.827 115.700 -0.002 0.000 2.447 66 S HA 0.332 4.803 4.470 0.001 0.000 0.233 66 S C 1.193 175.708 174.600 -0.142 0.000 1.006 66 S CA 0.737 58.904 58.200 -0.055 0.000 0.957 66 S CB -0.623 62.548 63.200 -0.047 0.000 0.773 66 S HN 1.735 nan 8.310 nan 0.000 0.507 67 G N 0.908 109.582 108.800 -0.210 0.000 2.733 67 G HA2 -0.157 3.803 3.960 0.001 0.000 0.686 67 G HA3 -0.157 3.803 3.960 0.001 0.000 0.686 67 G C 0.136 174.482 174.900 -0.924 0.000 1.373 67 G CA -0.251 44.577 45.100 -0.453 0.000 0.838 67 G HN 0.334 nan 8.290 nan 0.000 0.588 68 L N 0.330 120.926 121.223 -1.044 0.000 2.051 68 L HA -0.099 4.241 4.340 0.001 0.000 0.214 68 L C 2.402 179.030 176.870 -0.403 0.000 1.076 68 L CA 3.252 57.600 54.840 -0.820 0.000 0.758 68 L CB -0.554 41.317 42.059 -0.313 0.000 0.890 68 L HN 0.676 nan 8.230 nan 0.000 0.433 69 D N -0.175 120.061 120.400 -0.274 0.000 2.190 69 D HA -0.168 4.472 4.640 0.001 0.000 0.200 69 D C 1.525 177.743 176.300 -0.137 0.000 0.992 69 D CA 1.200 55.108 54.000 -0.154 0.000 0.854 69 D CB -0.142 40.590 40.800 -0.113 0.000 0.936 69 D HN 0.401 nan 8.370 nan 0.000 0.462 70 K N 0.719 121.006 120.400 -0.189 0.000 2.446 70 K HA 0.037 4.358 4.320 0.001 0.000 0.203 70 K C -0.291 176.238 176.600 -0.119 0.000 1.027 70 K CA -0.165 56.046 56.287 -0.127 0.000 1.166 70 K CB 0.603 33.033 32.500 -0.116 0.000 0.869 70 K HN -0.099 nan 8.250 nan 0.000 0.504 71 D N 0.048 120.362 120.400 -0.143 0.000 2.945 71 D HA -0.210 4.430 4.640 0.001 0.000 0.225 71 D C -0.901 175.429 176.300 0.051 0.000 1.158 71 D CA 0.573 54.559 54.000 -0.023 0.000 0.805 71 D CB -1.804 39.019 40.800 0.038 0.000 1.098 71 D HN 0.291 nan 8.370 nan 0.000 0.426 72 Y N -2.204 118.067 120.300 -0.049 0.000 3.168 72 Y HA -0.255 4.296 4.550 0.001 0.000 0.207 72 Y C 0.219 176.087 175.900 -0.052 0.000 1.280 72 Y CA 0.639 58.696 58.100 -0.072 0.000 1.235 72 Y CB -1.266 37.132 38.460 -0.103 0.000 1.370 72 Y HN 0.330 nan 8.280 nan 0.000 0.537 73 L N 0.325 121.558 121.223 0.016 0.000 2.464 73 L HA 0.322 4.662 4.340 0.001 0.000 0.266 73 L C 0.036 176.882 176.870 -0.039 0.000 0.965 73 L CA -1.117 53.703 54.840 -0.033 0.000 0.833 73 L CB 2.179 44.142 42.059 -0.161 0.000 1.296 73 L HN 0.082 nan 8.230 nan 0.000 0.405 74 K N 4.089 124.479 120.400 -0.018 0.000 2.412 74 K HA 0.252 4.572 4.320 0.001 0.000 0.281 74 K C -2.326 174.264 176.600 -0.017 0.000 1.027 74 K CA -1.155 55.124 56.287 -0.013 0.000 0.989 74 K CB 0.876 33.377 32.500 0.002 0.000 0.935 74 K HN 0.171 nan 8.250 nan 0.000 0.475 75 P HA -0.042 nan 4.420 nan 0.000 0.264 75 P C -1.165 176.145 177.300 0.015 0.000 1.193 75 P CA 0.442 63.543 63.100 0.001 0.000 0.763 75 P CB 0.360 32.060 31.700 0.001 0.000 0.810 76 D N 0.043 120.463 120.400 0.033 0.000 2.708 76 D HA -0.188 4.452 4.640 0.001 0.000 0.236 76 D C -0.100 176.222 176.300 0.037 0.000 1.146 76 D CA 0.998 55.024 54.000 0.043 0.000 0.662 76 D CB -0.878 39.943 40.800 0.035 0.000 1.059 76 D HN 0.470 nan 8.370 nan 0.000 0.428 77 D N 0.484 120.904 120.400 0.033 0.000 2.358 77 D HA 0.052 4.693 4.640 0.001 0.000 0.258 77 D C 1.377 177.704 176.300 0.045 0.000 1.223 77 D CA 0.425 54.444 54.000 0.032 0.000 0.886 77 D CB 0.847 41.661 40.800 0.024 0.000 1.120 77 D HN 0.167 nan 8.370 nan 0.000 0.482 78 S N 4.031 119.756 115.700 0.041 0.000 2.447 78 S HA -0.129 4.341 4.470 0.001 0.000 0.233 78 S C 1.571 176.201 174.600 0.051 0.000 1.006 78 S CA 0.456 58.683 58.200 0.045 0.000 0.957 78 S CB 0.013 63.236 63.200 0.038 0.000 0.773 78 S HN 0.517 nan 8.310 nan 0.000 0.507 79 R N 0.659 121.190 120.500 0.051 0.000 2.276 79 R HA 0.185 4.525 4.340 0.001 0.000 0.203 79 R C -0.281 176.060 176.300 0.069 0.000 1.017 79 R CA 0.267 56.404 56.100 0.061 0.000 1.010 79 R CB -0.148 30.188 30.300 0.061 0.000 0.900 79 R HN 0.290 nan 8.270 nan 0.000 0.469 80 V N 1.994 121.944 119.914 0.060 0.000 2.389 80 V HA 0.070 4.190 4.120 0.001 0.000 0.264 80 V C 1.428 177.542 176.094 0.032 0.000 1.049 80 V CA -0.008 62.320 62.300 0.047 0.000 0.932 80 V CB 1.057 32.920 31.823 0.067 0.000 1.011 80 V HN 0.190 nan 8.190 nan 0.000 0.475 81 I N 3.363 123.915 120.570 -0.029 0.000 2.286 81 I HA 0.107 4.278 4.170 0.001 0.000 0.245 81 I C 1.153 177.199 176.117 -0.118 0.000 1.104 81 I CA 1.404 62.658 61.300 -0.077 0.000 1.397 81 I CB 0.071 37.968 38.000 -0.172 0.000 1.072 81 I HN 0.721 nan 8.210 nan 0.000 0.417 82 A N -0.252 122.469 122.820 -0.164 0.000 2.610 82 A HA 0.705 5.025 4.320 0.001 0.000 0.291 82 A C -1.445 176.161 177.584 0.036 0.000 1.086 82 A CA -0.417 51.549 52.037 -0.119 0.000 0.677 82 A CB 1.148 19.950 19.000 -0.330 0.000 1.278 82 A HN 0.485 nan 8.150 nan 0.000 0.414 83 H N -1.809 117.311 119.070 0.083 0.000 3.114 83 H HA 0.636 5.193 4.556 0.001 0.000 0.325 83 H C -0.329 175.105 175.328 0.177 0.000 1.206 83 H CA -0.044 56.086 56.048 0.136 0.000 1.316 83 H CB 0.283 30.063 29.762 0.030 0.000 1.981 83 H HN 1.061 nan 8.280 nan 0.000 0.527 84 T N -0.227 114.540 114.554 0.355 0.000 2.833 84 T HA 0.506 4.856 4.350 0.001 0.000 0.292 84 T C 0.083 174.999 174.700 0.359 0.000 1.031 84 T CA -0.919 61.332 62.100 0.252 0.000 0.937 84 T CB 0.808 69.822 68.868 0.244 0.000 1.256 84 T HN 0.763 nan 8.240 nan 0.000 0.551 85 K N -0.425 120.128 120.400 0.254 0.000 2.210 85 K HA 0.613 4.933 4.320 0.001 0.000 0.236 85 K C -0.753 175.990 176.600 0.238 0.000 1.016 85 K CA -1.100 55.333 56.287 0.243 0.000 0.913 85 K CB 0.531 33.132 32.500 0.169 0.000 1.141 85 K HN 0.370 nan 8.250 nan 0.000 0.462 86 L N 2.489 123.841 121.223 0.215 0.000 2.361 86 L HA 0.243 4.583 4.340 0.001 0.000 0.278 86 L C -0.417 176.574 176.870 0.201 0.000 1.113 86 L CA 0.100 55.086 54.840 0.243 0.000 0.849 86 L CB -0.091 42.119 42.059 0.252 0.000 1.155 86 L HN 0.557 nan 8.230 nan 0.000 0.452 87 I N 1.999 122.704 120.570 0.224 0.000 2.562 87 I HA 0.904 5.074 4.170 0.001 0.000 0.301 87 I C 0.338 176.533 176.117 0.130 0.000 1.003 87 I CA -0.619 60.785 61.300 0.172 0.000 1.127 87 I CB 1.786 39.904 38.000 0.197 0.000 1.304 87 I HN 0.592 nan 8.210 nan 0.000 0.446 88 G N 2.028 110.821 108.800 -0.012 0.000 2.753 88 G HA2 0.380 4.340 3.960 0.001 0.000 0.285 88 G HA3 0.380 4.340 3.960 0.001 0.000 0.285 88 G C -0.654 173.931 174.900 -0.525 0.000 1.344 88 G CA -0.811 44.134 45.100 -0.258 0.000 1.050 88 G HN 0.773 nan 8.290 nan 0.000 0.532 89 S N -1.075 114.158 115.700 -0.778 0.000 2.642 89 S HA 0.324 4.794 4.470 0.001 0.000 0.308 89 S C 1.786 176.280 174.600 -0.176 0.000 1.255 89 S CA 1.587 59.462 58.200 -0.541 0.000 1.057 89 S CB -0.333 62.693 63.200 -0.291 0.000 0.785 89 S HN 2.356 nan 8.310 nan 0.000 0.500 90 G N 3.655 112.432 108.800 -0.038 0.000 2.302 90 G HA2 -0.262 3.698 3.960 0.001 0.000 0.263 90 G HA3 -0.262 3.698 3.960 0.001 0.000 0.263 90 G C 0.109 175.026 174.900 0.028 0.000 0.995 90 G CA 0.712 45.820 45.100 0.013 0.000 0.622 90 G HN 0.756 nan 8.290 nan 0.000 0.538 91 E N 0.009 120.223 120.200 0.024 0.000 2.405 91 E HA 0.594 4.944 4.350 0.001 0.000 0.253 91 E C 0.187 176.837 176.600 0.082 0.000 1.257 91 E CA 0.131 56.559 56.400 0.046 0.000 0.960 91 E CB 0.693 30.416 29.700 0.040 0.000 1.077 91 E HN 0.348 nan 8.360 nan 0.000 0.512 92 K N 0.467 120.910 120.400 0.071 0.000 2.568 92 K HA 0.349 4.669 4.320 0.001 0.000 0.273 92 K C -2.220 174.416 176.600 0.059 0.000 0.951 92 K CA -0.447 55.882 56.287 0.069 0.000 0.854 92 K CB 2.056 34.581 32.500 0.042 0.000 1.424 92 K HN 0.416 nan 8.250 nan 0.000 0.427 93 D N 0.326 120.758 120.400 0.054 0.000 2.623 93 D HA 0.603 5.243 4.640 0.001 0.000 0.241 93 D C -1.645 174.660 176.300 0.008 0.000 1.241 93 D CA -0.244 53.782 54.000 0.043 0.000 0.788 93 D CB 2.242 43.091 40.800 0.081 0.000 1.413 93 D HN 0.462 nan 8.370 nan 0.000 0.429 94 S N -0.047 115.647 115.700 -0.010 0.000 2.588 94 S HA 0.782 5.253 4.470 0.001 0.000 0.275 94 S C -1.715 172.862 174.600 -0.039 0.000 1.130 94 S CA -0.710 57.457 58.200 -0.055 0.000 0.855 94 S CB 1.951 65.104 63.200 -0.079 0.000 1.116 94 S HN 0.511 nan 8.310 nan 0.000 0.472 95 V N 1.895 121.775 119.914 -0.057 0.000 2.851 95 V HA 0.742 4.863 4.120 0.001 0.000 0.307 95 V C -1.343 174.775 176.094 0.040 0.000 1.129 95 V CA -0.022 62.278 62.300 -0.000 0.000 0.932 95 V CB 2.160 34.009 31.823 0.043 0.000 1.024 95 V HN 0.909 nan 8.190 nan 0.000 0.426 96 T N 7.669 122.265 114.554 0.069 0.000 2.841 96 T HA 0.799 5.150 4.350 0.001 0.000 0.283 96 T C -0.939 173.878 174.700 0.195 0.000 1.000 96 T CA -0.148 61.990 62.100 0.063 0.000 0.977 96 T CB 1.097 69.934 68.868 -0.051 0.000 0.979 96 T HN 0.780 nan 8.240 nan 0.000 0.446 97 F N -0.515 119.446 119.950 0.019 0.000 2.629 97 F HA 0.779 5.307 4.527 0.001 0.000 0.316 97 F C -0.879 174.946 175.800 0.041 0.000 1.081 97 F CA -1.775 56.245 58.000 0.034 0.000 0.954 97 F CB 0.471 39.506 39.000 0.059 0.000 1.337 97 F HN 0.226 nan 8.300 nan 0.000 0.474 98 D N 1.236 121.684 120.400 0.081 0.000 2.317 98 D HA 0.306 4.947 4.640 0.001 0.000 0.252 98 D C 1.136 177.432 176.300 -0.007 0.000 1.174 98 D CA -0.103 53.888 54.000 -0.015 0.000 0.866 98 D CB 1.807 42.630 40.800 0.038 0.000 1.127 98 D HN 0.478 nan 8.370 nan 0.000 0.467 99 V N 2.496 122.342 119.914 -0.115 0.000 2.546 99 V HA -0.286 3.835 4.120 0.001 0.000 0.254 99 V C 2.247 178.352 176.094 0.020 0.000 1.076 99 V CA 2.111 64.370 62.300 -0.069 0.000 1.087 99 V CB -0.754 31.023 31.823 -0.076 0.000 0.674 99 V HN 0.664 nan 8.190 nan 0.000 0.470 100 S N 0.423 116.139 115.700 0.027 0.000 2.370 100 S HA -0.290 4.180 4.470 0.001 0.000 0.226 100 S C 1.890 176.533 174.600 0.071 0.000 1.033 100 S CA 1.536 59.763 58.200 0.044 0.000 1.011 100 S CB -0.520 62.702 63.200 0.037 0.000 0.852 100 S HN 0.630 nan 8.310 nan 0.000 0.457 101 K N 0.901 121.359 120.400 0.096 0.000 2.218 101 K HA 0.012 4.332 4.320 0.001 0.000 0.205 101 K C 0.490 177.147 176.600 0.095 0.000 1.046 101 K CA 0.694 57.043 56.287 0.103 0.000 0.933 101 K CB -0.594 31.984 32.500 0.130 0.000 0.728 101 K HN 0.433 nan 8.250 nan 0.000 0.454 102 L N 1.735 123.002 121.223 0.074 0.000 2.418 102 L HA 0.106 4.447 4.340 0.001 0.000 0.265 102 L C 0.090 177.062 176.870 0.170 0.000 1.143 102 L CA -0.313 54.558 54.840 0.052 0.000 0.809 102 L CB 0.717 42.746 42.059 -0.050 0.000 1.124 102 L HN 0.069 nan 8.230 nan 0.000 0.456 103 K N 1.787 122.372 120.400 0.308 0.000 2.604 103 K HA 0.346 4.666 4.320 0.001 0.000 0.247 103 K C -0.610 176.102 176.600 0.187 0.000 0.956 103 K CA -0.749 55.657 56.287 0.198 0.000 0.896 103 K CB 1.758 34.348 32.500 0.150 0.000 1.131 103 K HN 0.472 nan 8.250 nan 0.000 0.440 104 E N 1.875 122.154 120.200 0.132 0.000 2.696 104 E HA -0.105 4.245 4.350 0.001 0.000 0.270 104 E C 0.803 177.439 176.600 0.061 0.000 0.958 104 E CA 2.235 58.694 56.400 0.098 0.000 0.964 104 E CB 0.099 29.836 29.700 0.063 0.000 0.948 104 E HN 0.906 nan 8.360 nan 0.000 0.472 105 G N 3.345 112.170 108.800 0.041 0.000 2.345 105 G HA2 -0.335 3.625 3.960 0.001 0.000 0.218 105 G HA3 -0.335 3.625 3.960 0.001 0.000 0.218 105 G C 0.305 175.178 174.900 -0.044 0.000 1.058 105 G CA 0.281 45.383 45.100 0.003 0.000 0.632 105 G HN 0.669 nan 8.290 nan 0.000 0.508 106 E N 0.956 121.102 120.200 -0.091 0.000 2.345 106 E HA 0.578 4.929 4.350 0.001 0.000 0.259 106 E C 0.174 176.558 176.600 -0.361 0.000 1.117 106 E CA -0.389 55.863 56.400 -0.246 0.000 0.913 106 E CB 0.374 29.861 29.700 -0.356 0.000 1.057 106 E HN 0.455 nan 8.360 nan 0.000 0.432 107 Q N 1.728 121.298 119.800 -0.383 0.000 2.278 107 Q HA 0.274 4.615 4.340 0.001 0.000 0.257 107 Q C -1.447 174.312 176.000 -0.402 0.000 0.928 107 Q CA -0.340 55.296 55.803 -0.279 0.000 0.932 107 Q CB 1.075 29.725 28.738 -0.146 0.000 1.221 107 Q HN 0.405 nan 8.270 nan 0.000 0.434 108 Y N 1.507 121.824 120.300 0.028 0.000 2.429 108 Y HA 0.508 5.059 4.550 0.001 0.000 0.342 108 Y C -0.054 175.869 175.900 0.039 0.000 1.004 108 Y CA -0.837 57.285 58.100 0.037 0.000 1.075 108 Y CB 1.494 39.985 38.460 0.051 0.000 1.214 108 Y HN 0.415 nan 8.280 nan 0.000 0.455 109 M N 4.653 124.387 119.600 0.223 0.000 2.395 109 M HA 0.422 4.902 4.480 0.001 0.000 0.307 109 M C -1.278 175.096 176.300 0.124 0.000 1.091 109 M CA -0.715 54.655 55.300 0.117 0.000 0.919 109 M CB 1.951 34.609 32.600 0.096 0.000 1.662 109 M HN 0.641 nan 8.290 nan 0.000 0.440 110 F N 1.815 121.751 119.950 -0.024 0.000 2.522 110 F HA 0.969 5.496 4.527 0.001 0.000 0.324 110 F C -1.184 174.519 175.800 -0.160 0.000 1.077 110 F CA -1.215 56.475 58.000 -0.517 0.000 0.944 110 F CB 1.244 39.734 39.000 -0.850 0.000 1.175 110 F HN 0.548 nan 8.300 nan 0.000 0.468 111 F N 0.220 120.104 119.950 -0.111 0.000 2.858 111 F HA 0.558 5.085 4.527 0.001 0.000 0.319 111 F C -1.624 174.347 175.800 0.286 0.000 1.166 111 F CA -1.995 56.098 58.000 0.156 0.000 0.899 111 F CB 0.441 39.449 39.000 0.013 0.000 1.332 111 F HN 0.841 nan 8.300 nan 0.000 0.461 112 C N 1.708 121.336 119.300 0.547 0.000 2.295 112 C HA 0.605 5.065 4.460 0.001 0.000 0.331 112 C C 1.441 176.678 174.990 0.412 0.000 1.280 112 C CA 0.594 59.869 59.018 0.428 0.000 1.746 112 C CB 0.289 28.233 27.740 0.341 0.000 2.328 112 C HN 1.046 nan 8.230 nan 0.000 0.521 113 T N 2.349 117.098 114.554 0.325 0.000 3.129 113 T HA 0.132 4.483 4.350 0.001 0.000 0.251 113 T C 0.243 174.964 174.700 0.036 0.000 1.117 113 T CA -0.143 62.099 62.100 0.237 0.000 1.034 113 T CB -0.388 68.612 68.868 0.220 0.000 0.968 113 T HN 0.635 nan 8.240 nan 0.000 0.526 114 F N 3.688 123.562 119.950 -0.127 0.000 2.538 114 F HA 0.356 4.884 4.527 0.001 0.000 0.371 114 F C -2.318 173.093 175.800 -0.649 0.000 1.087 114 F CA -2.718 54.945 58.000 -0.563 0.000 1.250 114 F CB 0.327 38.991 39.000 -0.561 0.000 1.110 114 F HN -0.038 nan 8.300 nan 0.000 0.570 115 P HA 0.019 nan 4.420 nan 0.000 0.259 115 P C 0.537 177.767 177.300 -0.116 0.000 1.155 115 P CA 2.085 64.878 63.100 -0.513 0.000 0.759 115 P CB 0.096 31.391 31.700 -0.675 0.000 0.753 116 G N 2.349 111.139 108.800 -0.018 0.000 2.284 116 G HA2 -0.368 3.593 3.960 0.001 0.000 0.261 116 G HA3 -0.368 3.593 3.960 0.001 0.000 0.261 116 G C 1.103 176.138 174.900 0.225 0.000 0.997 116 G CA 0.510 45.670 45.100 0.101 0.000 0.621 116 G HN 0.689 nan 8.290 nan 0.000 0.534 117 H N 0.989 120.116 119.070 0.094 0.000 2.428 117 H HA 0.004 4.561 4.556 0.001 0.000 0.296 117 H C 2.925 178.271 175.328 0.029 0.000 1.062 117 H CA 1.223 57.308 56.048 0.062 0.000 1.350 117 H CB 0.094 29.925 29.762 0.116 0.000 1.403 117 H HN 0.648 nan 8.280 nan 0.000 0.533 118 S N 1.027 116.831 115.700 0.173 0.000 2.465 118 S HA -0.145 4.326 4.470 0.001 0.000 0.241 118 S C 2.294 176.910 174.600 0.027 0.000 1.000 118 S CA 0.603 58.861 58.200 0.097 0.000 0.964 118 S CB -0.233 62.974 63.200 0.011 0.000 0.763 118 S HN 0.449 nan 8.310 nan 0.000 0.512 119 A N 1.702 124.539 122.820 0.028 0.000 1.908 119 A HA 0.101 4.422 4.320 0.001 0.000 0.218 119 A C 2.255 179.834 177.584 -0.008 0.000 1.181 119 A CA 1.557 53.594 52.037 0.000 0.000 0.627 119 A CB -0.541 18.464 19.000 0.009 0.000 0.818 119 A HN 0.568 nan 8.150 nan 0.000 0.445 120 L N -2.119 119.097 121.223 -0.011 0.000 2.500 120 L HA 0.259 4.599 4.340 0.001 0.000 0.219 120 L C 0.616 177.475 176.870 -0.018 0.000 1.057 120 L CA -0.013 54.810 54.840 -0.028 0.000 0.854 120 L CB 0.076 42.096 42.059 -0.066 0.000 1.078 120 L HN 0.280 nan 8.230 nan 0.000 0.480 121 M N 3.015 122.595 119.600 -0.032 0.000 2.923 121 M HA 0.184 4.664 4.480 0.001 0.000 0.311 121 M C -0.604 175.874 176.300 0.297 0.000 1.376 121 M CA 0.249 55.542 55.300 -0.010 0.000 1.468 121 M CB -0.037 32.314 32.600 -0.415 0.000 1.151 121 M HN -0.023 nan 8.290 nan 0.000 0.517 122 K N 1.177 121.724 120.400 0.245 0.000 2.597 122 K HA 0.884 5.205 4.320 0.001 0.000 0.282 122 K C -1.339 175.080 176.600 -0.301 0.000 0.975 122 K CA -0.651 55.656 56.287 0.032 0.000 0.867 122 K CB 1.706 34.211 32.500 0.008 0.000 1.465 122 K HN 0.474 nan 8.250 nan 0.000 0.417 123 G N -0.099 108.131 108.800 -0.950 0.000 2.600 123 G HA2 0.546 4.506 3.960 0.001 0.000 0.293 123 G HA3 0.546 4.506 3.960 0.001 0.000 0.293 123 G C -1.445 173.029 174.900 -0.710 0.000 1.408 123 G CA -0.418 44.142 45.100 -0.900 0.000 0.782 123 G HN 0.871 nan 8.290 nan 0.000 0.482 124 T N -1.590 112.872 114.554 -0.154 0.000 2.867 124 T HA 0.677 5.027 4.350 0.001 0.000 0.282 124 T C -0.414 174.468 174.700 0.304 0.000 1.000 124 T CA -0.619 61.517 62.100 0.061 0.000 1.042 124 T CB 1.759 70.663 68.868 0.059 0.000 0.973 124 T HN 0.779 nan 8.240 nan 0.000 0.465 125 L N 2.796 124.215 121.223 0.327 0.000 2.319 125 L HA 0.575 4.915 4.340 0.001 0.000 0.281 125 L C -0.605 176.404 176.870 0.232 0.000 1.005 125 L CA -0.307 54.718 54.840 0.310 0.000 0.828 125 L CB 1.369 43.627 42.059 0.331 0.000 1.227 125 L HN 0.834 nan 8.230 nan 0.000 0.415 126 T N 5.479 120.120 114.554 0.146 0.000 2.895 126 T HA 0.364 4.715 4.350 0.001 0.000 0.283 126 T C -0.588 174.154 174.700 0.069 0.000 1.014 126 T CA -0.460 61.714 62.100 0.123 0.000 1.037 126 T CB 1.808 70.726 68.868 0.084 0.000 1.006 126 T HN 0.403 nan 8.240 nan 0.000 0.468 127 L N 4.603 125.883 121.223 0.096 0.000 2.321 127 L HA 0.469 4.809 4.340 0.001 0.000 0.272 127 L C 0.137 177.031 176.870 0.040 0.000 1.050 127 L CA -0.409 54.462 54.840 0.052 0.000 0.893 127 L CB -0.016 42.104 42.059 0.102 0.000 1.272 127 L HN 0.762 nan 8.230 nan 0.000 0.435 128 K N 0.000 120.410 120.400 0.017 0.000 2.780 128 K HA 0.000 4.321 4.320 0.001 0.000 0.191 128 K CA 0.000 56.298 56.287 0.019 0.000 0.838 128 K CB 0.000 32.511 32.500 0.018 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543