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 2ozq_1_A DATA FIRST_RESID 1 DATA SEQUENCE EEASSTGRNF NVEKINGEWH TIILASDKRE KIEDNGNFRL FLEQIHVLEK DATA SEQUENCE SLVLKFHTVR DEEcSELSMV ADKTEKAGEY SVTYDGFNTF TIPKTDYDNF DATA SEQUENCE LMAHLINEKD GETFQLMGLY GREPDLSSDI KERFAQLCEE HGILRENIID DATA SEQUENCE LSNANRc 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.633 176.600 0.054 0.000 1.382 1 E CA 0.000 56.460 56.400 0.100 0.000 0.976 1 E CB 0.000 29.779 29.700 0.131 0.000 0.812 2 E N -0.975 119.247 120.200 0.036 0.000 2.244 2 E HA 0.840 5.190 4.350 -0.001 0.000 0.266 2 E C -0.404 176.190 176.600 -0.010 0.000 0.914 2 E CA -0.694 55.683 56.400 -0.038 0.000 0.794 2 E CB 2.220 31.953 29.700 0.055 0.000 1.210 2 E HN 1.077 nan 8.360 nan 0.000 0.414 3 A N 1.087 123.863 122.820 -0.073 0.000 2.602 3 A HA 0.677 4.997 4.320 -0.001 0.000 0.290 3 A C -1.299 176.303 177.584 0.029 0.000 1.114 3 A CA -0.621 51.447 52.037 0.052 0.000 0.683 3 A CB 2.064 21.201 19.000 0.229 0.000 1.281 3 A HN 0.376 nan 8.150 nan 0.000 0.416 4 S N -0.732 114.985 115.700 0.029 0.000 2.536 4 S HA 0.514 4.984 4.470 -0.001 0.000 0.298 4 S C 1.218 175.579 174.600 -0.398 0.000 1.083 4 S CA 0.319 58.450 58.200 -0.116 0.000 0.995 4 S CB 1.510 64.678 63.200 -0.054 0.000 1.058 4 S HN 1.892 nan 8.310 nan 0.000 0.488 5 S N 2.188 117.417 115.700 -0.786 0.000 2.419 5 S HA -0.120 4.350 4.470 -0.001 0.000 0.233 5 S C 1.581 175.872 174.600 -0.517 0.000 1.016 5 S CA 1.681 59.034 58.200 -1.410 0.000 0.974 5 S CB -1.130 61.531 63.200 -0.897 0.000 0.786 5 S HN 0.975 nan 8.310 nan 0.000 0.492 6 T N -1.684 112.718 114.554 -0.254 0.000 3.129 6 T HA 0.396 4.745 4.350 -0.001 0.000 0.251 6 T C 0.871 175.550 174.700 -0.034 0.000 1.117 6 T CA 0.120 62.157 62.100 -0.104 0.000 1.034 6 T CB -0.243 68.583 68.868 -0.071 0.000 0.968 6 T HN 0.447 nan 8.240 nan 0.000 0.526 7 G N -0.156 108.636 108.800 -0.013 0.000 2.476 7 G HA2 0.487 4.447 3.960 -0.001 0.000 0.286 7 G HA3 0.487 4.447 3.960 -0.001 0.000 0.286 7 G C 1.025 175.991 174.900 0.110 0.000 1.177 7 G CA -0.394 44.738 45.100 0.052 0.000 0.870 7 G HN 0.407 nan 8.290 nan 0.000 0.528 8 R N 0.272 120.827 120.500 0.091 0.000 2.152 8 R HA -0.043 4.296 4.340 -0.001 0.000 0.232 8 R C 1.485 177.858 176.300 0.123 0.000 1.117 8 R CA 1.740 57.895 56.100 0.093 0.000 0.981 8 R CB -0.757 29.580 30.300 0.063 0.000 0.870 8 R HN 0.574 nan 8.270 nan 0.000 0.451 9 N N -0.483 118.307 118.700 0.149 0.000 2.235 9 N HA 0.088 4.828 4.740 -0.001 0.000 0.209 9 N C -0.778 174.873 175.510 0.236 0.000 1.122 9 N CA -0.409 52.733 53.050 0.153 0.000 0.845 9 N CB 0.050 38.613 38.487 0.126 0.000 1.004 9 N HN 0.404 nan 8.380 nan 0.000 0.499 10 F N 2.364 122.382 119.950 0.114 0.000 2.578 10 F HA 0.077 4.603 4.527 -0.000 0.000 0.376 10 F C 0.581 176.468 175.800 0.145 0.000 1.085 10 F CA -0.349 57.752 58.000 0.169 0.000 1.260 10 F CB 0.359 39.443 39.000 0.140 0.000 1.095 10 F HN -0.116 nan 8.300 nan 0.000 0.573 11 N N 5.992 124.419 118.700 -0.457 0.000 2.706 11 N HA 0.108 4.848 4.740 -0.001 0.000 0.240 11 N C 0.542 175.545 175.510 -0.844 0.000 1.039 11 N CA -0.271 52.458 53.050 -0.535 0.000 0.888 11 N CB 1.064 39.301 38.487 -0.416 0.000 1.128 11 N HN 0.583 nan 8.380 nan 0.000 0.512 12 V N 3.509 122.950 119.914 -0.788 0.000 2.469 12 V HA -0.191 3.928 4.120 -0.001 0.000 0.251 12 V C 1.622 177.573 176.094 -0.239 0.000 1.064 12 V CA 2.018 64.004 62.300 -0.523 0.000 1.066 12 V CB -0.169 31.646 31.823 -0.013 0.000 0.667 12 V HN 0.665 nan 8.190 nan 0.000 0.461 13 E N -0.448 119.620 120.200 -0.221 0.000 2.160 13 E HA -0.260 4.090 4.350 -0.001 0.000 0.195 13 E C 2.119 178.618 176.600 -0.169 0.000 0.991 13 E CA 1.311 57.620 56.400 -0.152 0.000 0.810 13 E CB -0.161 29.454 29.700 -0.141 0.000 0.742 13 E HN 0.590 nan 8.360 nan 0.000 0.466 14 K N 0.693 120.907 120.400 -0.310 0.000 2.439 14 K HA -0.058 4.261 4.320 -0.001 0.000 0.197 14 K C 2.034 178.650 176.600 0.027 0.000 1.041 14 K CA 0.659 56.742 56.287 -0.340 0.000 0.970 14 K CB -0.086 31.810 32.500 -1.007 0.000 0.773 14 K HN 0.350 nan 8.250 nan 0.000 0.479 15 I N -1.978 118.688 120.570 0.160 0.000 3.793 15 I HA 0.044 4.214 4.170 -0.001 0.000 0.315 15 I C 0.223 176.557 176.117 0.361 0.000 1.275 15 I CA -0.454 61.092 61.300 0.411 0.000 1.214 15 I CB -0.216 37.986 38.000 0.337 0.000 1.018 15 I HN -0.123 nan 8.210 nan 0.000 0.439 16 N N 2.100 120.870 118.700 0.116 0.000 2.454 16 N HA 0.416 5.156 4.740 -0.001 0.000 0.254 16 N C 0.367 175.853 175.510 -0.040 0.000 1.228 16 N CA 1.827 54.885 53.050 0.012 0.000 0.900 16 N CB 0.519 38.963 38.487 -0.073 0.000 1.089 16 N HN 0.684 nan 8.380 nan 0.000 0.449 17 G N 1.490 110.210 108.800 -0.134 0.000 2.384 17 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.204 17 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.204 17 G C -1.043 173.705 174.900 -0.253 0.000 1.237 17 G CA -0.429 44.528 45.100 -0.239 0.000 1.060 17 G HN 0.812 nan 8.290 nan 0.000 0.514 18 E N -0.271 119.724 120.200 -0.342 0.000 2.376 18 E HA 0.407 4.756 4.350 -0.001 0.000 0.266 18 E C -0.815 175.445 176.600 -0.567 0.000 1.009 18 E CA -0.120 56.078 56.400 -0.336 0.000 0.902 18 E CB 0.346 29.902 29.700 -0.240 0.000 0.972 18 E HN 0.433 nan 8.360 nan 0.000 0.439 19 W N 1.937 123.111 121.300 -0.211 0.000 3.062 19 W HA 0.360 5.019 4.660 -0.000 0.000 0.336 19 W C -0.577 175.761 176.519 -0.301 0.000 1.224 19 W CA -0.717 56.550 57.345 -0.131 0.000 1.159 19 W CB 1.584 30.966 29.460 -0.131 0.000 1.454 19 W HN 0.447 nan 8.180 nan 0.000 0.569 20 H N 0.472 119.790 119.070 0.413 0.000 2.771 20 H HA 0.276 4.832 4.556 -0.001 0.000 0.361 20 H C -0.849 174.698 175.328 0.365 0.000 1.108 20 H CA -0.796 55.439 56.048 0.312 0.000 1.201 20 H CB 2.147 32.035 29.762 0.212 0.000 1.681 20 H HN 0.100 nan 8.280 nan 0.000 0.534 21 T N 4.348 119.161 114.554 0.432 0.000 2.769 21 T HA 0.058 4.408 4.350 -0.001 0.000 0.293 21 T C 1.608 176.367 174.700 0.099 0.000 0.931 21 T CA -0.176 62.047 62.100 0.205 0.000 1.139 21 T CB 0.163 69.091 68.868 0.100 0.000 0.881 21 T HN 0.362 nan 8.240 nan 0.000 0.532 22 I N 2.921 123.431 120.570 -0.100 0.000 2.899 22 I HA 0.345 4.515 4.170 -0.001 0.000 0.257 22 I C 0.811 176.833 176.117 -0.158 0.000 1.115 22 I CA 0.750 62.000 61.300 -0.084 0.000 1.451 22 I CB -0.243 37.698 38.000 -0.098 0.000 1.251 22 I HN 0.499 nan 8.210 nan 0.000 0.456 23 I N 1.304 121.667 120.570 -0.346 0.000 2.686 23 I HA 0.383 4.552 4.170 -0.001 0.000 0.295 23 I C -1.002 174.934 176.117 -0.302 0.000 1.114 23 I CA -0.433 60.705 61.300 -0.269 0.000 1.038 23 I CB 3.161 41.013 38.000 -0.246 0.000 1.238 23 I HN -0.133 nan 8.210 nan 0.000 0.420 24 L N 4.238 125.402 121.223 -0.098 0.000 2.341 24 L HA 0.953 5.292 4.340 -0.001 0.000 0.267 24 L C -0.476 176.453 176.870 0.098 0.000 1.009 24 L CA -0.666 54.159 54.840 -0.025 0.000 0.819 24 L CB 2.128 44.141 42.059 -0.077 0.000 1.323 24 L HN 0.736 nan 8.230 nan 0.000 0.425 25 A N 1.237 124.132 122.820 0.124 0.000 2.572 25 A HA 0.833 5.153 4.320 -0.001 0.000 0.295 25 A C -1.156 176.448 177.584 0.034 0.000 1.072 25 A CA -0.475 51.608 52.037 0.076 0.000 0.691 25 A CB 2.202 21.236 19.000 0.057 0.000 1.291 25 A HN 0.515 nan 8.150 nan 0.000 0.404 26 S N -0.288 115.414 115.700 0.003 0.000 2.543 26 S HA 0.469 4.939 4.470 -0.001 0.000 0.274 26 S C -0.783 173.810 174.600 -0.012 0.000 1.149 26 S CA 0.155 58.354 58.200 -0.001 0.000 0.866 26 S CB 1.331 64.492 63.200 -0.064 0.000 1.111 26 S HN 0.958 nan 8.310 nan 0.000 0.457 27 D N 2.181 122.594 120.400 0.022 0.000 2.349 27 D HA 0.099 4.739 4.640 -0.001 0.000 0.224 27 D C 0.308 176.592 176.300 -0.026 0.000 1.029 27 D CA 0.307 54.314 54.000 0.012 0.000 0.879 27 D CB -0.001 40.825 40.800 0.044 0.000 0.906 27 D HN 0.363 nan 8.370 nan 0.000 0.528 28 K N 0.674 121.009 120.400 -0.108 0.000 2.592 28 K HA 0.258 4.578 4.320 -0.001 0.000 0.212 28 K C 0.796 177.243 176.600 -0.255 0.000 1.013 28 K CA -0.654 55.500 56.287 -0.221 0.000 1.034 28 K CB 0.709 32.964 32.500 -0.408 0.000 1.292 28 K HN -0.219 nan 8.250 nan 0.000 0.521 29 R N 1.707 122.121 120.500 -0.143 0.000 2.127 29 R HA -0.150 4.189 4.340 -0.001 0.000 0.238 29 R C 0.733 176.963 176.300 -0.116 0.000 1.134 29 R CA 1.817 57.853 56.100 -0.107 0.000 0.975 29 R CB 0.222 30.485 30.300 -0.062 0.000 0.865 29 R HN 0.644 nan 8.270 nan 0.000 0.447 30 E N -0.034 120.088 120.200 -0.130 0.000 2.160 30 E HA -0.221 4.129 4.350 -0.001 0.000 0.195 30 E C 1.726 178.259 176.600 -0.111 0.000 0.991 30 E CA 1.100 57.438 56.400 -0.103 0.000 0.810 30 E CB 0.065 29.707 29.700 -0.097 0.000 0.742 30 E HN 0.088 nan 8.360 nan 0.000 0.466 31 K N 0.517 120.789 120.400 -0.213 0.000 2.280 31 K HA -0.100 4.220 4.320 -0.001 0.000 0.202 31 K C 1.834 178.436 176.600 0.004 0.000 1.047 31 K CA 0.882 57.067 56.287 -0.169 0.000 0.942 31 K CB 0.004 32.151 32.500 -0.589 0.000 0.739 31 K HN 0.358 nan 8.250 nan 0.000 0.457 32 I N -3.595 116.953 120.570 -0.037 0.000 4.154 32 I HA 0.251 4.420 4.170 -0.001 0.000 0.334 32 I C -0.133 175.977 176.117 -0.011 0.000 1.371 32 I CA -0.534 60.763 61.300 -0.006 0.000 1.110 32 I CB 0.365 38.354 38.000 -0.018 0.000 1.085 32 I HN -0.179 nan 8.210 nan 0.000 0.398 33 E N 1.909 122.103 120.200 -0.011 0.000 2.376 33 E HA -0.034 4.316 4.350 -0.001 0.000 0.254 33 E C 0.508 177.122 176.600 0.024 0.000 1.213 33 E CA -0.147 56.255 56.400 0.003 0.000 0.945 33 E CB 0.695 30.391 29.700 -0.007 0.000 1.057 33 E HN 0.119 nan 8.360 nan 0.000 0.479 34 D N 0.983 121.404 120.400 0.035 0.000 2.347 34 D HA -0.266 4.374 4.640 -0.001 0.000 0.189 34 D C 0.570 176.905 176.300 0.058 0.000 1.020 34 D CA 2.052 56.084 54.000 0.054 0.000 0.875 34 D CB -0.121 40.705 40.800 0.044 0.000 0.928 34 D HN 0.384 nan 8.370 nan 0.000 0.454 35 N N -0.923 117.801 118.700 0.040 0.000 2.214 35 N HA 0.296 5.035 4.740 -0.001 0.000 0.214 35 N C 0.198 175.728 175.510 0.034 0.000 1.132 35 N CA 0.125 53.199 53.050 0.040 0.000 0.856 35 N CB 1.203 39.708 38.487 0.030 0.000 1.020 35 N HN 0.099 nan 8.380 nan 0.000 0.509 36 G N -0.030 108.790 108.800 0.033 0.000 2.491 36 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.242 36 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.242 36 G C 0.458 175.392 174.900 0.057 0.000 1.266 36 G CA -0.364 44.762 45.100 0.044 0.000 0.844 36 G HN 0.296 nan 8.290 nan 0.000 0.571 37 N N 0.324 119.066 118.700 0.070 0.000 2.453 37 N HA -0.065 4.674 4.740 -0.001 0.000 0.183 37 N C 0.795 176.228 175.510 -0.128 0.000 1.041 37 N CA 0.754 53.782 53.050 -0.036 0.000 0.900 37 N CB -0.010 38.374 38.487 -0.170 0.000 0.961 37 N HN 0.495 nan 8.380 nan 0.000 0.443 38 F N 0.257 120.241 119.950 0.057 0.000 2.664 38 F HA 0.225 4.752 4.527 -0.000 0.000 0.303 38 F C 0.968 176.698 175.800 -0.116 0.000 1.092 38 F CA -0.360 57.645 58.000 0.009 0.000 1.305 38 F CB 0.291 39.344 39.000 0.088 0.000 1.054 38 F HN -0.195 nan 8.300 nan 0.000 0.565 39 R N 2.038 122.523 120.500 -0.024 0.000 3.710 39 R HA 0.278 4.618 4.340 -0.001 0.000 0.201 39 R C -1.095 175.003 176.300 -0.337 0.000 1.641 39 R CA 0.038 56.037 56.100 -0.169 0.000 1.390 39 R CB -0.633 29.627 30.300 -0.067 0.000 1.341 39 R HN 0.243 nan 8.270 nan 0.000 0.728 40 L N 4.000 124.981 121.223 -0.403 0.000 2.287 40 L HA 0.407 4.746 4.340 -0.001 0.000 0.287 40 L C -0.712 175.969 176.870 -0.316 0.000 1.022 40 L CA -0.766 53.848 54.840 -0.376 0.000 0.814 40 L CB 1.358 43.023 42.059 -0.656 0.000 1.217 40 L HN 0.328 nan 8.230 nan 0.000 0.420 41 F N 4.021 123.952 119.950 -0.032 0.000 2.335 41 F HA 0.257 4.784 4.527 -0.000 0.000 0.365 41 F C 0.301 176.106 175.800 0.007 0.000 1.122 41 F CA -0.608 57.321 58.000 -0.119 0.000 1.151 41 F CB 0.934 39.549 39.000 -0.641 0.000 1.282 41 F HN 0.274 nan 8.300 nan 0.000 0.513 42 L N 3.580 124.948 121.223 0.241 0.000 2.483 42 L HA 0.089 4.429 4.340 -0.001 0.000 0.276 42 L C 0.710 177.529 176.870 -0.085 0.000 1.213 42 L CA 0.840 55.611 54.840 -0.116 0.000 0.843 42 L CB 0.527 42.461 42.059 -0.207 0.000 1.107 42 L HN 0.703 nan 8.230 nan 0.000 0.487 43 E N 1.526 121.605 120.200 -0.201 0.000 2.475 43 E HA 0.211 4.561 4.350 -0.001 0.000 0.205 43 E C -0.425 176.086 176.600 -0.149 0.000 0.822 43 E CA -0.053 56.264 56.400 -0.138 0.000 1.240 43 E CB 0.690 30.373 29.700 -0.027 0.000 1.222 43 E HN 0.626 nan 8.360 nan 0.000 0.581 44 Q N 0.415 120.130 119.800 -0.142 0.000 2.391 44 Q HA 0.490 4.829 4.340 -0.001 0.000 0.279 44 Q C -1.340 174.618 176.000 -0.070 0.000 1.028 44 Q CA -0.389 55.377 55.803 -0.062 0.000 0.836 44 Q CB 2.997 31.742 28.738 0.013 0.000 1.414 44 Q HN 0.037 nan 8.270 nan 0.000 0.397 45 I N 1.584 122.159 120.570 0.009 0.000 2.436 45 I HA 0.346 4.516 4.170 -0.001 0.000 0.289 45 I C -0.626 175.457 176.117 -0.057 0.000 1.010 45 I CA -0.662 60.626 61.300 -0.021 0.000 1.098 45 I CB 1.434 39.428 38.000 -0.010 0.000 1.266 45 I HN 0.423 nan 8.210 nan 0.000 0.434 46 H N 5.711 124.759 119.070 -0.036 0.000 2.541 46 H HA 0.313 4.869 4.556 -0.001 0.000 0.316 46 H C -0.708 174.615 175.328 -0.008 0.000 1.043 46 H CA -0.613 55.425 56.048 -0.016 0.000 1.232 46 H CB 2.197 31.947 29.762 -0.019 0.000 1.406 46 H HN 0.220 nan 8.280 nan 0.000 0.469 47 V N 6.668 126.615 119.914 0.055 0.000 2.427 47 V HA 0.103 4.223 4.120 -0.001 0.000 0.268 47 V C 0.616 176.752 176.094 0.069 0.000 1.046 47 V CA -0.019 62.312 62.300 0.051 0.000 0.970 47 V CB 0.395 32.231 31.823 0.023 0.000 1.001 47 V HN 0.517 nan 8.190 nan 0.000 0.476 48 L N 2.801 124.073 121.223 0.082 0.000 2.299 48 L HA 0.474 4.814 4.340 -0.001 0.000 0.268 48 L C 1.618 178.535 176.870 0.079 0.000 1.012 48 L CA -0.617 54.269 54.840 0.076 0.000 0.816 48 L CB 1.302 43.406 42.059 0.075 0.000 1.355 48 L HN 0.572 nan 8.230 nan 0.000 0.457 49 E N 0.364 120.603 120.200 0.064 0.000 2.058 49 E HA -0.176 4.174 4.350 -0.001 0.000 0.194 49 E C 0.563 177.209 176.600 0.077 0.000 0.997 49 E CA 1.683 58.117 56.400 0.058 0.000 0.801 49 E CB 0.281 30.006 29.700 0.041 0.000 0.746 49 E HN 0.410 nan 8.360 nan 0.000 0.450 50 K N -0.169 120.283 120.400 0.086 0.000 2.592 50 K HA 0.146 4.466 4.320 -0.001 0.000 0.203 50 K C -0.702 175.990 176.600 0.152 0.000 1.070 50 K CA -0.071 56.273 56.287 0.096 0.000 1.062 50 K CB 1.500 34.032 32.500 0.053 0.000 0.814 50 K HN 0.032 nan 8.250 nan 0.000 0.502 51 S N -0.399 115.414 115.700 0.187 0.000 2.656 51 S HA 0.623 5.093 4.470 -0.001 0.000 0.273 51 S C -1.129 173.566 174.600 0.159 0.000 1.168 51 S CA -1.039 57.291 58.200 0.216 0.000 0.817 51 S CB 1.407 64.690 63.200 0.138 0.000 1.146 51 S HN 0.060 nan 8.310 nan 0.000 0.475 52 L N 1.153 122.420 121.223 0.073 0.000 2.365 52 L HA 0.693 5.033 4.340 -0.001 0.000 0.273 52 L C -1.136 175.753 176.870 0.032 0.000 1.000 52 L CA -1.153 53.682 54.840 -0.008 0.000 0.819 52 L CB 2.104 44.056 42.059 -0.177 0.000 1.284 52 L HN 0.544 nan 8.230 nan 0.000 0.418 53 V N 4.475 124.416 119.914 0.045 0.000 2.350 53 V HA 0.367 4.486 4.120 -0.001 0.000 0.276 53 V C 0.060 176.152 176.094 -0.004 0.000 1.028 53 V CA -0.316 62.005 62.300 0.035 0.000 0.860 53 V CB 1.382 33.217 31.823 0.021 0.000 0.990 53 V HN 0.479 nan 8.190 nan 0.000 0.453 54 L N 6.024 127.220 121.223 -0.045 0.000 2.272 54 L HA 0.572 4.912 4.340 -0.001 0.000 0.289 54 L C 0.156 176.876 176.870 -0.251 0.000 1.032 54 L CA -0.554 54.152 54.840 -0.223 0.000 0.810 54 L CB 1.186 43.122 42.059 -0.206 0.000 1.205 54 L HN 0.431 nan 8.230 nan 0.000 0.422 55 K N 4.370 124.548 120.400 -0.369 0.000 2.293 55 K HA 0.568 4.888 4.320 -0.001 0.000 0.267 55 K C -1.092 175.275 176.600 -0.389 0.000 1.010 55 K CA -0.283 55.871 56.287 -0.222 0.000 0.875 55 K CB 1.717 34.166 32.500 -0.085 0.000 1.106 55 K HN 0.255 nan 8.250 nan 0.000 0.450 56 F N 1.432 121.365 119.950 -0.029 0.000 2.598 56 F HA 0.361 4.888 4.527 -0.001 0.000 0.327 56 F C 0.865 176.709 175.800 0.074 0.000 1.057 56 F CA -0.896 57.084 58.000 -0.033 0.000 0.957 56 F CB 1.462 40.388 39.000 -0.125 0.000 1.278 56 F HN 0.462 nan 8.300 nan 0.000 0.484 57 H N -1.534 117.733 119.070 0.329 0.000 2.747 57 H HA 0.679 5.235 4.556 -0.000 0.000 0.371 57 H C -1.285 174.232 175.328 0.314 0.000 1.161 57 H CA -0.868 55.327 56.048 0.245 0.000 1.167 57 H CB 1.571 31.427 29.762 0.156 0.000 1.732 57 H HN 0.632 nan 8.280 nan 0.000 0.544 58 T N -0.466 114.289 114.554 0.335 0.000 2.949 58 T HA 0.593 4.942 4.350 -0.001 0.000 0.287 58 T C -0.321 174.579 174.700 0.332 0.000 1.034 58 T CA -0.839 61.443 62.100 0.304 0.000 1.018 58 T CB 1.647 70.607 68.868 0.154 0.000 1.135 58 T HN 0.410 nan 8.240 nan 0.000 0.532 59 V N 1.092 121.184 119.914 0.297 0.000 2.588 59 V HA 0.705 4.825 4.120 -0.001 0.000 0.304 59 V C -0.260 175.918 176.094 0.139 0.000 1.042 59 V CA -0.913 61.505 62.300 0.197 0.000 0.877 59 V CB 1.688 33.617 31.823 0.177 0.000 0.996 59 V HN 1.001 nan 8.190 nan 0.000 0.425 60 R N 2.620 123.174 120.500 0.090 0.000 2.514 60 R HA 0.438 4.777 4.340 -0.001 0.000 0.296 60 R C -0.765 175.563 176.300 0.046 0.000 1.012 60 R CA -0.455 55.684 56.100 0.066 0.000 0.897 60 R CB 1.115 31.449 30.300 0.056 0.000 1.184 60 R HN 0.866 nan 8.270 nan 0.000 0.440 61 D N 3.964 124.388 120.400 0.040 0.000 2.704 61 D HA -0.206 4.434 4.640 -0.001 0.000 0.232 61 D C -0.620 175.692 176.300 0.021 0.000 1.183 61 D CA 1.721 55.738 54.000 0.028 0.000 0.647 61 D CB -0.466 40.347 40.800 0.022 0.000 1.013 61 D HN 0.859 nan 8.370 nan 0.000 0.415 62 E N -2.165 118.049 120.200 0.023 0.000 2.971 62 E HA -0.297 4.053 4.350 -0.001 0.000 0.278 62 E C 0.047 176.644 176.600 -0.004 0.000 1.009 62 E CA 1.040 57.443 56.400 0.006 0.000 0.862 62 E CB -0.490 29.209 29.700 -0.000 0.000 1.436 62 E HN 0.533 nan 8.360 nan 0.000 0.434 63 E N 0.258 120.463 120.200 0.009 0.000 2.176 63 E HA 0.335 4.684 4.350 -0.001 0.000 0.267 63 E C -0.972 175.635 176.600 0.013 0.000 0.893 63 E CA -0.683 55.717 56.400 0.000 0.000 0.761 63 E CB 1.092 30.796 29.700 0.007 0.000 1.133 63 E HN 0.205 nan 8.360 nan 0.000 0.409 64 c N 3.256 121.843 118.600 -0.021 0.000 2.527 64 c HA 0.620 5.190 4.570 -0.001 0.000 0.396 64 c C -0.016 174.093 174.090 0.031 0.000 1.289 64 c CA -0.335 55.987 56.329 -0.011 0.000 2.047 64 c CB 0.254 42.648 42.510 -0.194 0.000 2.568 64 c HN 0.674 nan 8.230 nan 0.000 0.573 65 S N 2.399 118.160 115.700 0.101 0.000 2.519 65 S HA 0.320 4.790 4.470 -0.001 0.000 0.309 65 S C -0.577 174.110 174.600 0.145 0.000 1.100 65 S CA -0.507 57.752 58.200 0.097 0.000 1.059 65 S CB 0.965 64.217 63.200 0.088 0.000 1.008 65 S HN 0.701 nan 8.310 nan 0.000 0.478 66 E N 2.657 122.924 120.200 0.111 0.000 2.354 66 E HA 0.428 4.778 4.350 -0.001 0.000 0.269 66 E C -0.407 176.265 176.600 0.120 0.000 1.036 66 E CA -0.263 56.215 56.400 0.131 0.000 0.876 66 E CB 1.068 30.820 29.700 0.086 0.000 1.009 66 E HN 0.608 nan 8.360 nan 0.000 0.416 67 L N -1.350 119.960 121.223 0.144 0.000 2.482 67 L HA 0.623 4.963 4.340 -0.001 0.000 0.263 67 L C -0.718 176.243 176.870 0.152 0.000 0.957 67 L CA -0.724 54.188 54.840 0.121 0.000 0.836 67 L CB 2.269 44.380 42.059 0.087 0.000 1.324 67 L HN 0.137 nan 8.230 nan 0.000 0.406 68 S N 3.770 119.536 115.700 0.110 0.000 2.568 68 S HA 0.920 5.390 4.470 -0.001 0.000 0.302 68 S C -0.507 174.156 174.600 0.104 0.000 1.082 68 S CA -0.799 57.463 58.200 0.103 0.000 1.009 68 S CB 1.818 65.047 63.200 0.047 0.000 1.069 68 S HN 0.831 nan 8.310 nan 0.000 0.500 69 M N -0.172 119.497 119.600 0.116 0.000 2.622 69 M HA 0.744 5.224 4.480 -0.001 0.000 0.276 69 M C -1.883 174.476 176.300 0.097 0.000 1.265 69 M CA -1.049 54.313 55.300 0.104 0.000 0.850 69 M CB 1.626 34.282 32.600 0.093 0.000 1.720 69 M HN 0.225 nan 8.290 nan 0.000 0.465 70 V N 1.877 121.852 119.914 0.102 0.000 2.357 70 V HA 0.744 4.863 4.120 -0.001 0.000 0.284 70 V C -0.071 176.105 176.094 0.138 0.000 1.018 70 V CA -0.606 61.755 62.300 0.102 0.000 0.841 70 V CB 1.204 33.079 31.823 0.086 0.000 0.991 70 V HN 0.938 nan 8.190 nan 0.000 0.437 71 A N 4.156 127.072 122.820 0.160 0.000 2.274 71 A HA 0.637 4.956 4.320 -0.001 0.000 0.309 71 A C -0.309 177.415 177.584 0.234 0.000 1.226 71 A CA -0.561 51.604 52.037 0.213 0.000 0.853 71 A CB 0.242 19.425 19.000 0.306 0.000 1.146 71 A HN 0.753 nan 8.150 nan 0.000 0.518 72 D N 2.110 122.634 120.400 0.207 0.000 2.193 72 D HA 0.224 4.864 4.640 -0.001 0.000 0.249 72 D C -0.232 176.136 176.300 0.114 0.000 1.034 72 D CA -0.208 53.898 54.000 0.176 0.000 0.902 72 D CB 1.278 42.142 40.800 0.107 0.000 1.182 72 D HN 0.446 nan 8.370 nan 0.000 0.436 73 K N 0.822 121.223 120.400 0.002 0.000 2.448 73 K HA 0.094 4.414 4.320 -0.001 0.000 0.278 73 K C 0.874 177.365 176.600 -0.181 0.000 1.009 73 K CA 0.162 56.267 56.287 -0.304 0.000 0.995 73 K CB 0.502 32.861 32.500 -0.235 0.000 0.917 73 K HN 0.502 nan 8.250 nan 0.000 0.481 74 T N -1.126 113.287 114.554 -0.235 0.000 2.888 74 T HA 0.127 4.477 4.350 -0.001 0.000 0.283 74 T C 1.079 175.715 174.700 -0.106 0.000 1.013 74 T CA -0.660 61.371 62.100 -0.116 0.000 0.938 74 T CB 0.755 69.570 68.868 -0.089 0.000 1.298 74 T HN 0.546 nan 8.240 nan 0.000 0.580 75 E N 0.254 120.418 120.200 -0.061 0.000 2.347 75 E HA -0.025 4.325 4.350 -0.001 0.000 0.196 75 E C 0.650 177.213 176.600 -0.061 0.000 1.008 75 E CA 0.534 56.904 56.400 -0.050 0.000 0.852 75 E CB 0.020 29.704 29.700 -0.027 0.000 0.783 75 E HN 0.568 nan 8.360 nan 0.000 0.505 76 K N 0.746 121.098 120.400 -0.080 0.000 2.185 76 K HA 0.512 4.832 4.320 -0.001 0.000 0.269 76 K C -0.527 176.000 176.600 -0.121 0.000 0.987 76 K CA -0.580 55.660 56.287 -0.080 0.000 0.865 76 K CB 1.669 34.134 32.500 -0.058 0.000 1.090 76 K HN -0.198 nan 8.250 nan 0.000 0.450 77 A N 2.475 125.241 122.820 -0.090 0.000 2.540 77 A HA 0.379 4.699 4.320 -0.001 0.000 0.239 77 A C 1.333 178.845 177.584 -0.119 0.000 1.061 77 A CA 0.746 52.728 52.037 -0.092 0.000 0.758 77 A CB -0.814 18.170 19.000 -0.027 0.000 0.991 77 A HN 1.398 nan 8.150 nan 0.000 0.502 78 G N 0.819 109.527 108.800 -0.154 0.000 2.184 78 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.264 78 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.264 78 G C 0.205 174.983 174.900 -0.202 0.000 0.975 78 G CA 0.782 45.782 45.100 -0.166 0.000 0.642 78 G HN 1.103 nan 8.290 nan 0.000 0.536 79 E N -0.345 119.671 120.200 -0.306 0.000 2.204 79 E HA 0.676 5.025 4.350 -0.001 0.000 0.276 79 E C -0.853 175.391 176.600 -0.592 0.000 0.974 79 E CA -0.930 55.282 56.400 -0.312 0.000 0.815 79 E CB 0.760 30.347 29.700 -0.188 0.000 1.119 79 E HN 0.262 nan 8.360 nan 0.000 0.393 80 Y N 0.686 120.648 120.300 -0.564 0.000 2.536 80 Y HA 0.340 4.890 4.550 -0.000 0.000 0.347 80 Y C 0.033 175.602 175.900 -0.551 0.000 1.000 80 Y CA -0.667 57.057 58.100 -0.626 0.000 1.051 80 Y CB 2.276 40.118 38.460 -1.030 0.000 1.259 80 Y HN 0.523 nan 8.280 nan 0.000 0.468 81 S N 0.903 116.527 115.700 -0.127 0.000 2.566 81 S HA 0.897 5.367 4.470 -0.001 0.000 0.298 81 S C -1.446 173.174 174.600 0.033 0.000 1.083 81 S CA -0.762 57.374 58.200 -0.106 0.000 0.978 81 S CB 1.973 65.165 63.200 -0.013 0.000 1.073 81 S HN 0.713 nan 8.310 nan 0.000 0.491 82 V N 1.045 120.960 119.914 0.002 0.000 2.924 82 V HA 0.528 4.648 4.120 -0.001 0.000 0.300 82 V C -1.039 175.120 176.094 0.108 0.000 1.227 82 V CA -0.320 62.050 62.300 0.117 0.000 0.954 82 V CB 2.288 34.231 31.823 0.201 0.000 1.055 82 V HN 1.124 nan 8.190 nan 0.000 0.429 83 T N 6.644 121.303 114.554 0.175 0.000 2.729 83 T HA 0.546 4.896 4.350 -0.001 0.000 0.296 83 T C -1.279 173.552 174.700 0.219 0.000 0.928 83 T CA 0.320 62.539 62.100 0.197 0.000 1.045 83 T CB 0.038 69.018 68.868 0.187 0.000 0.902 83 T HN 0.732 nan 8.240 nan 0.000 0.500 84 Y N 3.184 123.511 120.300 0.046 0.000 2.299 84 Y HA 0.295 4.845 4.550 -0.001 0.000 0.318 84 Y C -0.284 175.616 175.900 -0.001 0.000 1.205 84 Y CA -1.148 56.935 58.100 -0.028 0.000 1.106 84 Y CB 0.978 39.365 38.460 -0.121 0.000 1.246 84 Y HN 0.674 nan 8.280 nan 0.000 0.415 85 D N 3.996 124.066 120.400 -0.550 0.000 2.686 85 D HA 0.037 4.677 4.640 -0.001 0.000 0.235 85 D C 0.273 176.594 176.300 0.036 0.000 1.160 85 D CA 2.835 56.634 54.000 -0.334 0.000 0.645 85 D CB -0.939 39.530 40.800 -0.551 0.000 1.039 85 D HN 1.582 nan 8.370 nan 0.000 0.423 86 G N -0.730 108.105 108.800 0.058 0.000 2.409 86 G HA2 0.086 4.045 3.960 -0.001 0.000 0.421 86 G HA3 0.086 4.045 3.960 -0.001 0.000 0.421 86 G C -0.879 174.141 174.900 0.201 0.000 1.259 86 G CA -0.474 44.710 45.100 0.139 0.000 1.011 86 G HN 0.682 nan 8.290 nan 0.000 0.497 87 F N 2.472 122.455 119.950 0.054 0.000 2.415 87 F HA 0.695 5.222 4.527 -0.001 0.000 0.348 87 F C -0.034 175.795 175.800 0.048 0.000 1.119 87 F CA -1.120 56.913 58.000 0.055 0.000 1.069 87 F CB 0.996 40.013 39.000 0.028 0.000 1.124 87 F HN 0.480 nan 8.300 nan 0.000 0.472 88 N N 3.533 121.842 118.700 -0.653 0.000 2.284 88 N HA 0.371 5.111 4.740 -0.001 0.000 0.300 88 N C -1.101 174.027 175.510 -0.636 0.000 1.047 88 N CA -0.467 52.302 53.050 -0.469 0.000 0.821 88 N CB 2.164 40.615 38.487 -0.060 0.000 1.337 88 N HN 0.657 nan 8.380 nan 0.000 0.482 89 T N -1.252 113.070 114.554 -0.387 0.000 2.887 89 T HA 0.804 5.154 4.350 -0.001 0.000 0.288 89 T C -0.555 174.151 174.700 0.011 0.000 1.021 89 T CA -0.731 61.238 62.100 -0.219 0.000 1.000 89 T CB 0.946 69.713 68.868 -0.170 0.000 1.034 89 T HN 0.437 nan 8.240 nan 0.000 0.467 90 F N -0.678 119.244 119.950 -0.047 0.000 2.645 90 F HA 0.852 5.379 4.527 -0.001 0.000 0.310 90 F C -0.553 175.288 175.800 0.069 0.000 1.102 90 F CA -0.932 57.062 58.000 -0.010 0.000 0.952 90 F CB 1.453 40.436 39.000 -0.028 0.000 1.326 90 F HN 0.918 nan 8.300 nan 0.000 0.456 91 T N -0.937 113.788 114.554 0.287 0.000 2.864 91 T HA 0.740 5.090 4.350 -0.001 0.000 0.289 91 T C -1.021 173.818 174.700 0.233 0.000 1.082 91 T CA -0.849 61.356 62.100 0.176 0.000 1.009 91 T CB 1.955 70.868 68.868 0.075 0.000 1.234 91 T HN 0.749 nan 8.240 nan 0.000 0.526 92 I N 2.386 123.002 120.570 0.077 0.000 2.503 92 I HA 0.294 4.464 4.170 -0.001 0.000 0.277 92 I C -1.713 174.395 176.117 -0.015 0.000 1.078 92 I CA -2.576 58.746 61.300 0.037 0.000 1.184 92 I CB 1.996 39.980 38.000 -0.028 0.000 1.353 92 I HN 0.497 nan 8.210 nan 0.000 0.490 93 P HA -0.125 nan 4.420 nan 0.000 0.220 93 P C 0.310 177.650 177.300 0.066 0.000 1.148 93 P CA 1.220 64.350 63.100 0.049 0.000 0.803 93 P CB 0.327 32.079 31.700 0.087 0.000 0.782 94 K N -1.275 119.195 120.400 0.118 0.000 2.565 94 K HA 0.539 4.859 4.320 -0.001 0.000 0.251 94 K C -1.507 175.207 176.600 0.190 0.000 0.956 94 K CA -0.424 55.976 56.287 0.187 0.000 0.809 94 K CB 1.568 34.255 32.500 0.312 0.000 1.267 94 K HN -0.242 nan 8.250 nan 0.000 0.438 95 T N 1.244 115.749 114.554 -0.081 0.000 2.923 95 T HA 0.343 4.693 4.350 -0.001 0.000 0.311 95 T C -0.975 173.245 174.700 -0.800 0.000 1.183 95 T CA -0.531 61.270 62.100 -0.499 0.000 1.020 95 T CB 0.864 69.549 68.868 -0.304 0.000 1.165 95 T HN 0.646 nan 8.240 nan 0.000 0.482 96 D N 1.924 121.642 120.400 -1.136 0.000 2.402 96 D HA 0.109 4.749 4.640 -0.001 0.000 0.216 96 D C 0.629 176.751 176.300 -0.296 0.000 1.128 96 D CA -0.116 53.505 54.000 -0.633 0.000 0.833 96 D CB -0.313 40.232 40.800 -0.426 0.000 0.971 96 D HN 0.647 nan 8.370 nan 0.000 0.503 97 Y N 0.092 120.348 120.300 -0.073 0.000 2.884 97 Y HA -0.333 4.216 4.550 -0.001 0.000 0.483 97 Y C 1.303 177.242 175.900 0.063 0.000 1.209 97 Y CA 1.529 59.684 58.100 0.091 0.000 2.681 97 Y CB -1.640 36.836 38.460 0.026 0.000 0.894 97 Y HN 0.185 nan 8.280 nan 0.000 0.529 98 D N -0.698 119.774 120.400 0.121 0.000 2.355 98 D HA 0.088 4.727 4.640 -0.001 0.000 0.206 98 D C 1.447 177.745 176.300 -0.002 0.000 1.010 98 D CA 0.895 54.909 54.000 0.024 0.000 0.875 98 D CB 0.012 40.834 40.800 0.037 0.000 0.966 98 D HN 0.569 nan 8.370 nan 0.000 0.512 99 N N -0.518 118.219 118.700 0.062 0.000 2.782 99 N HA 0.070 4.810 4.740 -0.001 0.000 0.244 99 N C 0.175 175.903 175.510 0.364 0.000 1.029 99 N CA 0.175 53.325 53.050 0.166 0.000 0.999 99 N CB 1.249 39.885 38.487 0.248 0.000 1.634 99 N HN 0.124 nan 8.380 nan 0.000 0.478 100 F N 0.281 120.434 119.950 0.338 0.000 2.603 100 F HA 0.766 5.292 4.527 -0.001 0.000 0.317 100 F C -1.203 174.764 175.800 0.278 0.000 1.066 100 F CA -1.175 57.034 58.000 0.347 0.000 0.941 100 F CB 1.445 40.535 39.000 0.150 0.000 1.291 100 F HN -0.208 nan 8.300 nan 0.000 0.472 101 L N 3.522 124.912 121.223 0.279 0.000 2.470 101 L HA 0.603 4.942 4.340 -0.001 0.000 0.268 101 L C -1.684 175.301 176.870 0.192 0.000 0.964 101 L CA -0.724 54.096 54.840 -0.032 0.000 0.839 101 L CB 1.955 43.557 42.059 -0.762 0.000 1.276 101 L HN 0.840 nan 8.230 nan 0.000 0.403 102 M N 4.929 124.684 119.600 0.259 0.000 2.167 102 M HA 0.656 5.135 4.480 -0.001 0.000 0.333 102 M C -0.341 176.089 176.300 0.218 0.000 1.030 102 M CA -0.401 55.058 55.300 0.265 0.000 0.963 102 M CB 1.833 34.648 32.600 0.358 0.000 1.589 102 M HN 0.646 nan 8.290 nan 0.000 0.431 103 A N 2.239 125.205 122.820 0.244 0.000 2.340 103 A HA 0.661 4.981 4.320 -0.001 0.000 0.331 103 A C -1.405 176.299 177.584 0.199 0.000 1.140 103 A CA -0.551 51.604 52.037 0.196 0.000 0.801 103 A CB 0.980 20.050 19.000 0.117 0.000 1.234 103 A HN 0.902 nan 8.150 nan 0.000 0.469 104 H N 2.256 121.365 119.070 0.065 0.000 2.609 104 H HA 0.633 5.189 4.556 -0.000 0.000 0.344 104 H C -2.093 173.259 175.328 0.041 0.000 1.040 104 H CA -0.390 55.639 56.048 -0.032 0.000 1.216 104 H CB 1.363 31.019 29.762 -0.177 0.000 1.529 104 H HN 0.662 nan 8.280 nan 0.000 0.519 105 L N 6.235 127.152 121.223 -0.510 0.000 2.381 105 L HA 0.444 4.784 4.340 -0.001 0.000 0.268 105 L C -1.517 175.045 176.870 -0.514 0.000 0.997 105 L CA -0.831 53.818 54.840 -0.319 0.000 0.818 105 L CB 1.513 43.481 42.059 -0.152 0.000 1.310 105 L HN 0.511 nan 8.230 nan 0.000 0.416 106 I N 4.453 124.813 120.570 -0.350 0.000 2.362 106 I HA 0.350 4.519 4.170 -0.001 0.000 0.289 106 I C -0.299 175.569 176.117 -0.414 0.000 0.994 106 I CA -0.325 60.761 61.300 -0.357 0.000 1.158 106 I CB 1.170 39.066 38.000 -0.175 0.000 1.315 106 I HN 0.666 nan 8.210 nan 0.000 0.451 107 N N 5.854 124.126 118.700 -0.713 0.000 2.456 107 N HA 0.353 5.092 4.740 -0.001 0.000 0.296 107 N C -0.961 174.294 175.510 -0.424 0.000 1.102 107 N CA -0.189 52.449 53.050 -0.686 0.000 0.924 107 N CB 1.810 39.488 38.487 -1.349 0.000 1.186 107 N HN 0.545 nan 8.380 nan 0.000 0.492 108 E N 1.828 121.947 120.200 -0.135 0.000 2.260 108 E HA 0.261 4.611 4.350 -0.001 0.000 0.266 108 E C -1.249 175.401 176.600 0.082 0.000 0.887 108 E CA -0.623 55.783 56.400 0.010 0.000 0.777 108 E CB 2.316 32.082 29.700 0.111 0.000 1.205 108 E HN 0.410 nan 8.360 nan 0.000 0.414 109 K N 2.986 123.435 120.400 0.082 0.000 2.553 109 K HA 0.178 4.498 4.320 -0.001 0.000 0.250 109 K C -1.191 175.456 176.600 0.079 0.000 0.953 109 K CA -0.456 55.890 56.287 0.098 0.000 0.800 109 K CB 1.043 33.624 32.500 0.135 0.000 1.243 109 K HN 0.414 nan 8.250 nan 0.000 0.435 110 D N 2.984 123.420 120.400 0.060 0.000 2.870 110 D HA -0.179 4.461 4.640 -0.001 0.000 0.228 110 D C 0.623 176.946 176.300 0.039 0.000 1.147 110 D CA 1.953 55.980 54.000 0.044 0.000 0.757 110 D CB -1.214 39.612 40.800 0.044 0.000 1.091 110 D HN 1.108 nan 8.370 nan 0.000 0.429 111 G N -0.658 108.165 108.800 0.038 0.000 2.179 111 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.260 111 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.260 111 G C 0.239 175.162 174.900 0.037 0.000 0.977 111 G CA 0.864 45.983 45.100 0.031 0.000 0.641 111 G HN 0.535 nan 8.290 nan 0.000 0.533 112 E N -0.855 119.375 120.200 0.051 0.000 2.405 112 E HA 0.762 5.112 4.350 -0.001 0.000 0.249 112 E C -0.218 176.416 176.600 0.055 0.000 1.028 112 E CA -0.317 56.119 56.400 0.060 0.000 0.897 112 E CB 1.709 31.457 29.700 0.080 0.000 1.262 112 E HN 0.114 nan 8.360 nan 0.000 0.442 113 T N 0.030 114.624 114.554 0.066 0.000 2.853 113 T HA 0.589 4.938 4.350 -0.001 0.000 0.311 113 T C -2.007 172.752 174.700 0.099 0.000 1.307 113 T CA -0.713 61.390 62.100 0.006 0.000 1.019 113 T CB 0.676 69.534 68.868 -0.016 0.000 1.264 113 T HN 0.467 nan 8.240 nan 0.000 0.497 114 F N 0.181 120.078 119.950 -0.088 0.000 2.686 114 F HA 0.736 5.263 4.527 -0.001 0.000 0.311 114 F C -1.182 174.527 175.800 -0.152 0.000 1.128 114 F CA -1.231 56.702 58.000 -0.112 0.000 0.946 114 F CB 1.240 40.153 39.000 -0.146 0.000 1.336 114 F HN 0.455 nan 8.300 nan 0.000 0.457 115 Q N 2.595 122.447 119.800 0.087 0.000 2.245 115 Q HA 0.598 4.938 4.340 -0.001 0.000 0.256 115 Q C -1.477 174.548 176.000 0.042 0.000 0.942 115 Q CA -1.075 54.691 55.803 -0.061 0.000 0.896 115 Q CB 2.614 31.371 28.738 0.032 0.000 1.272 115 Q HN 0.662 nan 8.270 nan 0.000 0.442 116 L N 3.229 124.369 121.223 -0.139 0.000 2.386 116 L HA 0.604 4.944 4.340 -0.001 0.000 0.271 116 L C -1.523 175.301 176.870 -0.078 0.000 0.993 116 L CA -0.550 54.265 54.840 -0.042 0.000 0.819 116 L CB 1.889 43.934 42.059 -0.024 0.000 1.294 116 L HN 0.803 nan 8.230 nan 0.000 0.414 117 M N 3.579 123.200 119.600 0.035 0.000 2.393 117 M HA 0.595 5.074 4.480 -0.001 0.000 0.316 117 M C -0.018 176.446 176.300 0.273 0.000 1.087 117 M CA -0.607 54.777 55.300 0.140 0.000 0.937 117 M CB 2.301 34.942 32.600 0.069 0.000 1.668 117 M HN 0.746 nan 8.290 nan 0.000 0.438 118 G N 2.211 111.148 108.800 0.228 0.000 2.617 118 G HA2 0.686 4.646 3.960 -0.001 0.000 0.306 118 G HA3 0.686 4.646 3.960 -0.001 0.000 0.306 118 G C -2.230 172.307 174.900 -0.605 0.000 1.360 118 G CA -0.485 44.487 45.100 -0.212 0.000 0.983 118 G HN 0.572 nan 8.290 nan 0.000 0.496 119 L N 2.135 122.599 121.223 -1.264 0.000 2.298 119 L HA 0.719 5.058 4.340 -0.001 0.000 0.284 119 L C -1.480 174.843 176.870 -0.911 0.000 1.013 119 L CA -1.140 53.018 54.840 -1.137 0.000 0.824 119 L CB 0.543 41.666 42.059 -1.560 0.000 1.221 119 L HN 0.489 nan 8.230 nan 0.000 0.418 120 Y N 3.108 123.331 120.300 -0.128 0.000 2.429 120 Y HA 0.806 5.356 4.550 -0.001 0.000 0.342 120 Y C 0.734 176.833 175.900 0.331 0.000 1.004 120 Y CA -0.657 57.471 58.100 0.047 0.000 1.075 120 Y CB 2.213 40.600 38.460 -0.122 0.000 1.214 120 Y HN 0.687 nan 8.280 nan 0.000 0.455 121 G N 1.560 110.715 108.800 0.593 0.000 2.482 121 G HA2 0.385 4.344 3.960 -0.001 0.000 0.317 121 G HA3 0.385 4.344 3.960 -0.001 0.000 0.317 121 G C 0.120 175.302 174.900 0.470 0.000 1.241 121 G CA -0.821 44.596 45.100 0.528 0.000 0.967 121 G HN 0.502 nan 8.290 nan 0.000 0.482 122 R N 0.180 120.745 120.500 0.109 0.000 2.115 122 R HA 0.023 4.363 4.340 -0.001 0.000 0.230 122 R C 0.798 177.135 176.300 0.060 0.000 1.111 122 R CA 0.851 56.833 56.100 -0.197 0.000 0.976 122 R CB -0.043 30.052 30.300 -0.341 0.000 0.870 122 R HN 0.680 nan 8.270 nan 0.000 0.445 123 E N -0.266 119.959 120.200 0.042 0.000 2.254 123 E HA 0.156 4.506 4.350 -0.001 0.000 0.261 123 E C -1.949 174.490 176.600 -0.267 0.000 1.051 123 E CA -2.021 54.324 56.400 -0.092 0.000 0.902 123 E CB 0.735 30.395 29.700 -0.066 0.000 1.168 123 E HN -0.158 nan 8.360 nan 0.000 0.423 124 P HA -0.024 nan 4.420 nan 0.000 0.239 124 P C -0.643 176.590 177.300 -0.112 0.000 1.184 124 P CA 1.109 63.940 63.100 -0.449 0.000 0.760 124 P CB 0.291 31.775 31.700 -0.360 0.000 0.884 125 D N -2.052 118.310 120.400 -0.063 0.000 2.615 125 D HA 0.496 5.135 4.640 -0.001 0.000 0.267 125 D C -1.265 175.047 176.300 0.020 0.000 1.236 125 D CA -0.527 53.468 54.000 -0.008 0.000 0.839 125 D CB 1.122 41.914 40.800 -0.014 0.000 1.380 125 D HN -0.248 nan 8.370 nan 0.000 0.433 126 L N 0.264 121.501 121.223 0.023 0.000 2.303 126 L HA 0.510 4.850 4.340 -0.001 0.000 0.256 126 L C 0.225 177.107 176.870 0.020 0.000 1.034 126 L CA -0.994 53.870 54.840 0.039 0.000 0.832 126 L CB 1.992 44.080 42.059 0.047 0.000 1.403 126 L HN 0.517 nan 8.230 nan 0.000 0.419 127 S N -0.880 114.835 115.700 0.026 0.000 2.584 127 S HA 0.048 4.518 4.470 -0.001 0.000 0.270 127 S C 1.125 175.727 174.600 0.002 0.000 1.346 127 S CA -0.041 58.169 58.200 0.016 0.000 1.018 127 S CB 1.258 64.472 63.200 0.023 0.000 0.899 127 S HN 0.730 nan 8.310 nan 0.000 0.542 128 S N 1.039 116.741 115.700 0.003 0.000 2.383 128 S HA -0.182 4.288 4.470 -0.001 0.000 0.229 128 S C 1.139 175.736 174.600 -0.006 0.000 1.030 128 S CA 1.315 59.515 58.200 0.001 0.000 1.002 128 S CB -0.864 62.338 63.200 0.004 0.000 0.829 128 S HN 0.780 nan 8.310 nan 0.000 0.467 129 D N 1.975 122.371 120.400 -0.007 0.000 2.106 129 D HA -0.070 4.570 4.640 -0.001 0.000 0.191 129 D C 1.981 178.251 176.300 -0.049 0.000 0.997 129 D CA 1.139 55.129 54.000 -0.017 0.000 0.834 129 D CB -0.362 40.434 40.800 -0.007 0.000 0.956 129 D HN 0.302 nan 8.370 nan 0.000 0.448 130 I N 1.093 121.620 120.570 -0.071 0.000 2.208 130 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 130 I C 2.139 178.190 176.117 -0.110 0.000 1.097 130 I CA 1.162 62.360 61.300 -0.169 0.000 1.363 130 I CB -0.813 37.081 38.000 -0.177 0.000 1.051 130 I HN 0.077 nan 8.210 nan 0.000 0.413 131 K N 0.312 120.687 120.400 -0.042 0.000 2.097 131 K HA -0.234 4.086 4.320 -0.001 0.000 0.206 131 K C 2.026 178.663 176.600 0.062 0.000 1.049 131 K CA 1.453 57.751 56.287 0.017 0.000 0.933 131 K CB -0.093 32.414 32.500 0.012 0.000 0.717 131 K HN 0.173 nan 8.250 nan 0.000 0.442 132 E N 1.412 121.621 120.200 0.014 0.000 2.107 132 E HA -0.119 4.231 4.350 -0.001 0.000 0.191 132 E C 1.799 178.396 176.600 -0.005 0.000 0.982 132 E CA 1.253 57.657 56.400 0.007 0.000 0.809 132 E CB 0.081 29.777 29.700 -0.006 0.000 0.756 132 E HN 0.131 nan 8.360 nan 0.000 0.459 133 R N -0.802 119.680 120.500 -0.030 0.000 2.105 133 R HA -0.129 4.211 4.340 -0.001 0.000 0.239 133 R C 2.246 178.540 176.300 -0.010 0.000 1.135 133 R CA 1.397 57.465 56.100 -0.053 0.000 0.967 133 R CB -0.547 29.671 30.300 -0.138 0.000 0.861 133 R HN 0.252 nan 8.270 nan 0.000 0.442 134 F N 1.426 121.291 119.950 -0.140 0.000 2.102 134 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 134 F C 2.294 178.062 175.800 -0.054 0.000 1.105 134 F CA 1.275 59.215 58.000 -0.101 0.000 1.239 134 F CB -0.493 38.441 39.000 -0.112 0.000 0.991 134 F HN -0.021 nan 8.300 nan 0.000 0.474 135 A N 0.070 122.846 122.820 -0.074 0.000 1.908 135 A HA -0.226 4.094 4.320 -0.001 0.000 0.218 135 A C 2.151 179.643 177.584 -0.152 0.000 1.181 135 A CA 1.723 53.675 52.037 -0.142 0.000 0.627 135 A CB -0.756 18.226 19.000 -0.031 0.000 0.818 135 A HN 0.502 nan 8.150 nan 0.000 0.445 136 Q N -0.937 118.803 119.800 -0.099 0.000 2.084 136 Q HA -0.165 4.175 4.340 -0.001 0.000 0.202 136 Q C 2.114 178.057 176.000 -0.095 0.000 0.978 136 Q CA 1.435 57.190 55.803 -0.081 0.000 0.844 136 Q CB -0.719 27.989 28.738 -0.051 0.000 0.898 136 Q HN 0.588 nan 8.270 nan 0.000 0.426 137 L N 0.410 121.561 121.223 -0.120 0.000 2.046 137 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 137 L C 2.328 179.156 176.870 -0.069 0.000 1.077 137 L CA 1.559 56.355 54.840 -0.073 0.000 0.747 137 L CB -0.752 41.271 42.059 -0.060 0.000 0.896 137 L HN 0.189 nan 8.230 nan 0.000 0.432 138 C N -0.405 118.719 119.300 -0.293 0.000 2.413 138 C HA -0.201 4.259 4.460 -0.001 0.000 0.276 138 C C 2.712 177.653 174.990 -0.082 0.000 1.236 138 C CA 1.182 60.052 59.018 -0.247 0.000 1.735 138 C CB -0.939 26.551 27.740 -0.417 0.000 2.031 138 C HN 0.670 nan 8.230 nan 0.000 0.474 139 E N 0.891 121.034 120.200 -0.095 0.000 2.085 139 E HA -0.248 4.102 4.350 -0.001 0.000 0.194 139 E C 1.875 178.438 176.600 -0.061 0.000 0.994 139 E CA 1.386 57.748 56.400 -0.063 0.000 0.801 139 E CB -0.166 29.495 29.700 -0.065 0.000 0.743 139 E HN 0.660 nan 8.360 nan 0.000 0.453 140 E N -0.729 119.425 120.200 -0.077 0.000 2.333 140 E HA -0.155 4.194 4.350 -0.001 0.000 0.198 140 E C 1.313 177.741 176.600 -0.286 0.000 1.007 140 E CA 0.641 56.942 56.400 -0.165 0.000 0.845 140 E CB -0.017 29.568 29.700 -0.192 0.000 0.766 140 E HN 0.455 nan 8.360 nan 0.000 0.507 141 H N -1.007 118.007 119.070 -0.094 0.000 2.549 141 H HA 0.178 4.734 4.556 -0.000 0.000 0.279 141 H C 0.995 176.302 175.328 -0.035 0.000 1.018 141 H CA 0.566 56.570 56.048 -0.073 0.000 1.175 141 H CB 1.131 30.853 29.762 -0.066 0.000 1.485 141 H HN 0.275 nan 8.280 nan 0.000 0.543 142 G N 1.809 110.624 108.800 0.025 0.000 2.160 142 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.244 142 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.244 142 G C 0.067 174.979 174.900 0.019 0.000 1.022 142 G CA 0.006 45.114 45.100 0.012 0.000 0.741 142 G HN 0.343 nan 8.290 nan 0.000 0.508 143 I N 0.876 121.453 120.570 0.013 0.000 2.330 143 I HA 0.385 4.555 4.170 -0.001 0.000 0.289 143 I C 1.000 177.098 176.117 -0.032 0.000 1.001 143 I CA -0.940 60.355 61.300 -0.008 0.000 1.193 143 I CB 1.170 39.159 38.000 -0.018 0.000 1.345 143 I HN -0.031 nan 8.210 nan 0.000 0.461 144 L N 6.256 127.465 121.223 -0.024 0.000 2.467 144 L HA 0.211 4.550 4.340 -0.001 0.000 0.270 144 L C 1.712 178.564 176.870 -0.030 0.000 1.205 144 L CA -0.040 54.784 54.840 -0.026 0.000 0.828 144 L CB 0.373 42.421 42.059 -0.018 0.000 1.101 144 L HN 0.613 nan 8.230 nan 0.000 0.479 145 R N 0.963 121.447 120.500 -0.028 0.000 2.117 145 R HA -0.205 4.134 4.340 -0.001 0.000 0.243 145 R C 1.866 178.162 176.300 -0.008 0.000 1.143 145 R CA 1.869 57.957 56.100 -0.020 0.000 0.968 145 R CB -0.190 30.102 30.300 -0.014 0.000 0.863 145 R HN 0.752 nan 8.270 nan 0.000 0.444 146 E N 0.140 120.335 120.200 -0.009 0.000 2.401 146 E HA -0.174 4.175 4.350 -0.001 0.000 0.199 146 E C 0.499 177.095 176.600 -0.006 0.000 1.023 146 E CA 1.191 57.588 56.400 -0.005 0.000 0.859 146 E CB -0.208 29.488 29.700 -0.007 0.000 0.780 146 E HN 0.482 nan 8.360 nan 0.000 0.523 147 N N 0.408 119.102 118.700 -0.010 0.000 2.235 147 N HA 0.228 4.968 4.740 -0.001 0.000 0.209 147 N C -0.556 174.954 175.510 -0.000 0.000 1.122 147 N CA -0.235 52.808 53.050 -0.012 0.000 0.845 147 N CB 0.522 38.998 38.487 -0.019 0.000 1.004 147 N HN 0.130 nan 8.380 nan 0.000 0.499 148 I N 1.886 122.463 120.570 0.012 0.000 2.362 148 I HA 0.342 4.512 4.170 -0.001 0.000 0.289 148 I C -0.630 175.517 176.117 0.051 0.000 0.994 148 I CA -0.534 60.795 61.300 0.049 0.000 1.158 148 I CB 1.522 39.554 38.000 0.053 0.000 1.315 148 I HN -0.132 nan 8.210 nan 0.000 0.451 149 I N 5.171 125.773 120.570 0.054 0.000 2.382 149 I HA 0.212 4.382 4.170 -0.001 0.000 0.286 149 I C -0.333 175.801 176.117 0.028 0.000 1.002 149 I CA -0.606 60.714 61.300 0.033 0.000 1.135 149 I CB 1.610 39.621 38.000 0.018 0.000 1.288 149 I HN 0.489 nan 8.210 nan 0.000 0.448 150 D N 7.275 127.694 120.400 0.032 0.000 2.339 150 D HA 0.185 4.824 4.640 -0.001 0.000 0.256 150 D C 0.293 176.617 176.300 0.040 0.000 1.214 150 D CA 0.191 54.204 54.000 0.021 0.000 0.877 150 D CB 1.278 42.093 40.800 0.025 0.000 1.111 150 D HN 0.492 nan 8.370 nan 0.000 0.478 151 L N 2.990 124.242 121.223 0.048 0.000 2.857 151 L HA 0.019 4.359 4.340 -0.001 0.000 0.249 151 L C 2.105 179.077 176.870 0.170 0.000 1.172 151 L CA -0.114 54.808 54.840 0.136 0.000 0.980 151 L CB 0.146 42.303 42.059 0.164 0.000 1.299 151 L HN 0.335 nan 8.230 nan 0.000 0.535 152 S N -1.172 114.584 115.700 0.094 0.000 2.500 152 S HA -0.072 4.398 4.470 -0.001 0.000 0.239 152 S C 1.341 175.979 174.600 0.064 0.000 0.989 152 S CA 0.824 59.071 58.200 0.078 0.000 0.951 152 S CB -0.204 63.017 63.200 0.035 0.000 0.759 152 S HN 0.439 nan 8.310 nan 0.000 0.523 153 N N 1.041 119.781 118.700 0.066 0.000 2.236 153 N HA 0.375 5.114 4.740 -0.001 0.000 0.196 153 N C 0.551 176.086 175.510 0.042 0.000 1.114 153 N CA 0.724 53.800 53.050 0.043 0.000 0.859 153 N CB 0.853 39.359 38.487 0.032 0.000 0.982 153 N HN 0.579 nan 8.380 nan 0.000 0.493 154 A N 0.680 123.546 122.820 0.076 0.000 2.610 154 A HA 0.121 4.440 4.320 -0.001 0.000 0.291 154 A C 0.853 178.361 177.584 -0.126 0.000 1.116 154 A CA -0.420 51.631 52.037 0.024 0.000 0.963 154 A CB -0.292 18.765 19.000 0.095 0.000 1.220 154 A HN 0.186 nan 8.150 nan 0.000 0.530 155 N N -0.209 118.485 118.700 -0.011 0.000 2.398 155 N HA 0.041 4.781 4.740 -0.001 0.000 0.188 155 N C 0.258 175.748 175.510 -0.032 0.000 1.122 155 N CA 0.107 53.133 53.050 -0.040 0.000 0.866 155 N CB -0.035 38.665 38.487 0.355 0.000 0.970 155 N HN 0.370 nan 8.380 nan 0.000 0.462 156 R N -0.393 120.064 120.500 -0.073 0.000 2.604 156 R HA 0.490 4.829 4.340 -0.001 0.000 0.287 156 R C -0.525 175.692 176.300 -0.138 0.000 0.970 156 R CA -0.717 55.354 56.100 -0.048 0.000 0.946 156 R CB 1.477 31.761 30.300 -0.026 0.000 1.127 156 R HN 0.096 nan 8.270 nan 0.000 0.473 157 c N 0.000 118.489 118.600 -0.185 0.000 2.653 157 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 157 c CA 0.000 56.204 56.329 -0.209 0.000 1.963 157 c CB 0.000 42.319 42.510 -0.318 0.000 2.134 157 c HN 0.000 nan 8.230 nan 0.000 0.568