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 2qq4_1_I DATA FIRST_RESID 5 DATA SEQUENCE DELYREILLD HYQSPRNFGV LPQATKQAGG MNPSCGDQVE VMVLLEGDTI DATA SEQUENCE ADIRFQGQGC AISTASASLM TEAVKGKKVA EALELSRKFQ AMVVEGAPPD DATA SEQUENCE PTLGDLLALQ GVAKLPARVK CATLAWHALE EALR 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.240 176.300 -0.100 0.000 2.045 5 D CA 0.000 53.933 54.000 -0.112 0.000 0.868 5 D CB 0.000 40.650 40.800 -0.249 0.000 0.688 6 E N 0.242 120.442 120.200 -0.000 0.000 2.805 6 E HA -0.253 4.104 4.350 0.012 0.000 0.266 6 E C 1.109 177.692 176.600 -0.028 0.000 1.092 6 E CA 0.845 57.272 56.400 0.044 0.000 0.781 6 E CB -1.078 28.641 29.700 0.031 0.000 1.379 6 E HN 0.324 nan 8.360 nan 0.000 0.433 7 L N -4.200 116.916 121.223 -0.179 0.000 2.640 7 L HA 0.220 4.568 4.340 0.012 0.000 0.230 7 L C 1.488 178.287 176.870 -0.118 0.000 1.123 7 L CA 0.534 55.283 54.840 -0.152 0.000 0.900 7 L CB -0.361 41.577 42.059 -0.201 0.000 1.146 7 L HN -0.037 nan 8.230 nan 0.000 0.484 8 Y N 0.608 120.933 120.300 0.040 0.000 2.497 8 Y HA 0.059 4.615 4.550 0.011 0.000 0.292 8 Y C 2.532 178.465 175.900 0.055 0.000 1.137 8 Y CA 0.715 58.844 58.100 0.049 0.000 1.285 8 Y CB -0.462 38.020 38.460 0.038 0.000 0.991 8 Y HN 0.207 nan 8.280 nan 0.000 0.556 9 R N -0.212 120.386 120.500 0.165 0.000 2.115 9 R HA -0.117 4.230 4.340 0.012 0.000 0.230 9 R C 1.870 178.237 176.300 0.111 0.000 1.111 9 R CA 1.048 57.219 56.100 0.119 0.000 0.976 9 R CB 0.008 30.355 30.300 0.079 0.000 0.870 9 R HN 0.233 nan 8.270 nan 0.000 0.445 10 E N 0.672 120.927 120.200 0.091 0.000 2.107 10 E HA -0.088 4.269 4.350 0.012 0.000 0.191 10 E C 1.982 178.659 176.600 0.129 0.000 0.982 10 E CA 0.791 57.241 56.400 0.084 0.000 0.809 10 E CB -0.011 29.715 29.700 0.043 0.000 0.756 10 E HN 0.350 nan 8.360 nan 0.000 0.459 11 I N 0.764 121.437 120.570 0.170 0.000 2.226 11 I HA -0.280 3.897 4.170 0.012 0.000 0.245 11 I C 2.440 178.742 176.117 0.308 0.000 1.100 11 I CA 0.888 62.348 61.300 0.266 0.000 1.374 11 I CB -0.235 37.937 38.000 0.286 0.000 1.057 11 I HN 0.075 nan 8.210 nan 0.000 0.413 12 L N -0.102 121.255 121.223 0.223 0.000 2.017 12 L HA -0.232 4.115 4.340 0.012 0.000 0.208 12 L C 2.580 179.593 176.870 0.238 0.000 1.073 12 L CA 1.072 56.033 54.840 0.201 0.000 0.745 12 L CB -0.455 41.686 42.059 0.137 0.000 0.894 12 L HN 0.297 nan 8.230 nan 0.000 0.432 13 L N 0.031 121.377 121.223 0.206 0.000 2.046 13 L HA -0.234 4.113 4.340 0.012 0.000 0.208 13 L C 2.102 179.080 176.870 0.180 0.000 1.077 13 L CA 1.956 56.936 54.840 0.234 0.000 0.747 13 L CB -0.716 41.438 42.059 0.159 0.000 0.896 13 L HN 0.212 nan 8.230 nan 0.000 0.432 14 D N -1.181 119.293 120.400 0.122 0.000 2.104 14 D HA -0.248 4.399 4.640 0.012 0.000 0.194 14 D C 2.101 178.370 176.300 -0.052 0.000 0.994 14 D CA 1.668 55.673 54.000 0.008 0.000 0.830 14 D CB -0.184 40.604 40.800 -0.021 0.000 0.959 14 D HN 0.545 nan 8.370 nan 0.000 0.452 15 H N -1.462 117.656 119.070 0.080 0.000 2.462 15 H HA -0.118 4.444 4.556 0.011 0.000 0.292 15 H C 1.870 177.256 175.328 0.096 0.000 1.049 15 H CA 1.228 57.323 56.048 0.079 0.000 1.334 15 H CB -0.172 29.642 29.762 0.086 0.000 1.404 15 H HN 0.336 nan 8.280 nan 0.000 0.544 16 Y N 2.088 122.457 120.300 0.114 0.000 2.200 16 Y HA -0.154 4.400 4.550 0.007 0.000 0.290 16 Y C 2.134 178.040 175.900 0.010 0.000 1.137 16 Y CA 1.378 59.512 58.100 0.057 0.000 1.163 16 Y CB -0.239 38.251 38.460 0.049 0.000 0.988 16 Y HN 0.056 nan 8.280 nan 0.000 0.518 17 Q N -0.581 118.932 119.800 -0.478 0.000 2.302 17 Q HA 0.124 4.471 4.340 0.012 0.000 0.202 17 Q C 0.258 176.084 176.000 -0.291 0.000 0.936 17 Q CA 0.977 56.438 55.803 -0.569 0.000 0.886 17 Q CB 0.309 28.789 28.738 -0.431 0.000 0.986 17 Q HN 0.254 nan 8.270 nan 0.000 0.487 18 S N 2.038 117.627 115.700 -0.186 0.000 2.062 18 S HA 0.245 4.722 4.470 0.012 0.000 0.163 18 S C -2.529 172.013 174.600 -0.097 0.000 1.612 18 S CA -0.964 57.151 58.200 -0.142 0.000 1.251 18 S CB 0.835 63.955 63.200 -0.132 0.000 1.174 18 S HN 0.121 nan 8.310 nan 0.000 0.428 19 P HA 0.151 nan 4.420 nan 0.000 0.264 19 P C -0.224 177.159 177.300 0.138 0.000 1.193 19 P CA -0.256 62.903 63.100 0.098 0.000 0.763 19 P CB 0.632 32.394 31.700 0.103 0.000 0.810 20 R N 2.629 123.268 120.500 0.231 0.000 2.528 20 R HA 0.237 4.584 4.340 0.012 0.000 0.271 20 R C 0.951 177.412 176.300 0.267 0.000 1.056 20 R CA -0.291 55.925 56.100 0.193 0.000 1.117 20 R CB -0.413 29.997 30.300 0.182 0.000 1.085 20 R HN 0.448 nan 8.270 nan 0.000 0.530 21 N N 0.682 119.473 118.700 0.152 0.000 2.716 21 N HA -0.277 4.470 4.740 0.012 0.000 0.250 21 N C -0.987 174.539 175.510 0.026 0.000 1.033 21 N CA 0.741 53.855 53.050 0.106 0.000 0.727 21 N CB -1.056 37.513 38.487 0.137 0.000 0.950 21 N HN 0.352 nan 8.380 nan 0.000 0.541 22 F N 0.891 120.690 119.950 -0.252 0.000 2.411 22 F HA 0.602 5.137 4.527 0.014 0.000 0.355 22 F C 1.046 176.633 175.800 -0.354 0.000 1.117 22 F CA 0.877 58.518 58.000 -0.599 0.000 1.139 22 F CB 0.702 39.381 39.000 -0.534 0.000 1.120 22 F HN 0.306 nan 8.300 nan 0.000 0.493 23 G N 3.587 111.813 108.800 -0.956 0.000 2.302 23 G HA2 0.278 4.245 3.960 0.012 0.000 0.264 23 G HA3 0.278 4.245 3.960 0.012 0.000 0.264 23 G C -2.231 172.418 174.900 -0.418 0.000 1.335 23 G CA -0.491 44.210 45.100 -0.665 0.000 0.982 23 G HN 0.613 nan 8.290 nan 0.000 0.473 24 V N 0.629 120.382 119.914 -0.268 0.000 2.667 24 V HA 0.665 4.792 4.120 0.012 0.000 0.308 24 V C 0.315 176.338 176.094 -0.118 0.000 1.048 24 V CA -0.728 61.467 62.300 -0.175 0.000 0.928 24 V CB 1.660 33.397 31.823 -0.143 0.000 1.004 24 V HN 0.662 nan 8.190 nan 0.000 0.444 25 L N 5.296 126.467 121.223 -0.087 0.000 2.257 25 L HA 0.314 4.661 4.340 0.012 0.000 0.290 25 L C -1.391 175.449 176.870 -0.050 0.000 1.044 25 L CA -1.403 53.402 54.840 -0.060 0.000 0.810 25 L CB 1.744 43.776 42.059 -0.044 0.000 1.193 25 L HN 0.514 nan 8.230 nan 0.000 0.425 26 P HA -0.199 nan 4.420 nan 0.000 0.212 26 P C -0.170 177.113 177.300 -0.030 0.000 1.178 26 P CA 1.135 64.213 63.100 -0.037 0.000 0.915 26 P CB 0.150 31.831 31.700 -0.032 0.000 0.788 27 Q N 0.164 119.949 119.800 -0.025 0.000 2.357 27 Q HA 0.591 4.938 4.340 0.012 0.000 0.266 27 Q C -1.544 174.445 176.000 -0.019 0.000 1.021 27 Q CA -0.879 54.913 55.803 -0.020 0.000 0.784 27 Q CB 1.568 30.297 28.738 -0.016 0.000 1.243 27 Q HN 0.001 nan 8.270 nan 0.000 0.465 28 A N 2.977 125.786 122.820 -0.018 0.000 2.380 28 A HA 0.598 4.925 4.320 0.012 0.000 0.315 28 A C 0.329 177.906 177.584 -0.011 0.000 1.101 28 A CA -0.510 51.517 52.037 -0.016 0.000 0.771 28 A CB 1.924 20.912 19.000 -0.019 0.000 1.287 28 A HN 0.810 nan 8.150 nan 0.000 0.436 29 T N 0.857 115.406 114.554 -0.008 0.000 2.983 29 T HA 0.146 4.503 4.350 0.012 0.000 0.250 29 T C 0.593 175.291 174.700 -0.003 0.000 1.037 29 T CA 0.949 63.047 62.100 -0.004 0.000 1.142 29 T CB -0.019 68.847 68.868 -0.002 0.000 0.876 29 T HN 0.545 nan 8.240 nan 0.000 0.455 30 K N 1.146 121.545 120.400 -0.003 0.000 2.395 30 K HA 0.645 4.972 4.320 0.012 0.000 0.247 30 K C -1.017 175.582 176.600 -0.002 0.000 0.973 30 K CA -0.593 55.693 56.287 -0.000 0.000 0.828 30 K CB 2.669 35.170 32.500 0.003 0.000 1.272 30 K HN 0.115 nan 8.250 nan 0.000 0.439 31 Q N 0.177 119.978 119.800 0.001 0.000 2.378 31 Q HA 0.599 4.946 4.340 0.012 0.000 0.262 31 Q C -2.167 173.838 176.000 0.008 0.000 0.978 31 Q CA -0.525 55.279 55.803 0.001 0.000 0.918 31 Q CB 2.261 30.997 28.738 -0.004 0.000 1.415 31 Q HN 0.780 nan 8.270 nan 0.000 0.409 32 A N 1.856 124.683 122.820 0.013 0.000 2.540 32 A HA 0.840 5.167 4.320 0.012 0.000 0.297 32 A C -0.819 176.782 177.584 0.028 0.000 1.056 32 A CA 0.046 52.095 52.037 0.021 0.000 0.700 32 A CB 1.666 20.681 19.000 0.026 0.000 1.280 32 A HN 0.716 nan 8.150 nan 0.000 0.398 33 G N -0.221 108.597 108.800 0.030 0.000 2.521 33 G HA2 0.813 4.780 3.960 0.012 0.000 0.323 33 G HA3 0.813 4.780 3.960 0.012 0.000 0.323 33 G C 0.015 174.943 174.900 0.046 0.000 1.211 33 G CA -0.361 44.762 45.100 0.039 0.000 0.979 33 G HN 1.647 nan 8.290 nan 0.000 0.490 34 G N -1.337 107.496 108.800 0.054 0.000 2.704 34 G HA2 0.592 4.559 3.960 0.012 0.000 0.293 34 G HA3 0.592 4.559 3.960 0.012 0.000 0.293 34 G C -1.393 173.542 174.900 0.057 0.000 1.421 34 G CA -0.600 44.535 45.100 0.058 0.000 0.870 34 G HN 0.678 nan 8.290 nan 0.000 0.492 35 M N 0.908 120.538 119.600 0.049 0.000 2.465 35 M HA 0.439 4.926 4.480 0.012 0.000 0.284 35 M C -1.919 174.407 176.300 0.043 0.000 1.212 35 M CA -0.900 54.429 55.300 0.048 0.000 0.910 35 M CB 2.741 35.364 32.600 0.039 0.000 1.725 35 M HN 0.479 nan 8.290 nan 0.000 0.477 36 N N 3.123 121.850 118.700 0.046 0.000 2.746 36 N HA 0.369 5.116 4.740 0.012 0.000 0.250 36 N C -2.511 173.020 175.510 0.034 0.000 1.146 36 N CA -1.559 51.516 53.050 0.041 0.000 0.828 36 N CB 1.744 40.262 38.487 0.050 0.000 1.158 36 N HN 0.252 nan 8.380 nan 0.000 0.519 37 P HA -0.185 nan 4.420 nan 0.000 0.216 37 P C 1.326 178.639 177.300 0.022 0.000 1.154 37 P CA 1.504 64.618 63.100 0.023 0.000 0.865 37 P CB 0.365 32.075 31.700 0.018 0.000 0.789 38 S N -0.974 114.738 115.700 0.021 0.000 2.398 38 S HA -0.276 4.201 4.470 0.012 0.000 0.220 38 S C 2.279 176.892 174.600 0.021 0.000 1.038 38 S CA 1.642 59.853 58.200 0.019 0.000 1.080 38 S CB -1.810 61.400 63.200 0.018 0.000 1.039 38 S HN 0.270 nan 8.310 nan 0.000 0.419 39 C N 1.726 121.041 119.300 0.025 0.000 2.440 39 C HA 0.379 4.846 4.460 0.012 0.000 0.278 39 C C 2.151 177.159 174.990 0.030 0.000 1.295 39 C CA 0.926 59.959 59.018 0.026 0.000 1.738 39 C CB -1.402 26.356 27.740 0.029 0.000 1.987 39 C HN 1.112 nan 8.230 nan 0.000 0.492 40 G N 0.625 109.445 108.800 0.035 0.000 2.154 40 G HA2 -0.108 3.859 3.960 0.012 0.000 0.186 40 G HA3 -0.108 3.859 3.960 0.012 0.000 0.186 40 G C -0.622 174.308 174.900 0.050 0.000 1.000 40 G CA 0.205 45.328 45.100 0.039 0.000 0.664 40 G HN 0.575 nan 8.290 nan 0.000 0.513 41 D N 0.675 121.107 120.400 0.053 0.000 2.350 41 D HA 0.461 5.108 4.640 0.012 0.000 0.249 41 D C 0.367 176.711 176.300 0.072 0.000 1.119 41 D CA 0.524 54.564 54.000 0.067 0.000 0.886 41 D CB 1.516 42.355 40.800 0.065 0.000 1.195 41 D HN 0.513 nan 8.370 nan 0.000 0.437 42 Q N 1.052 120.906 119.800 0.090 0.000 2.315 42 Q HA 0.566 4.913 4.340 0.012 0.000 0.273 42 Q C -2.175 173.902 176.000 0.127 0.000 1.053 42 Q CA -0.771 55.088 55.803 0.092 0.000 0.817 42 Q CB 2.520 31.307 28.738 0.082 0.000 1.326 42 Q HN 0.308 nan 8.270 nan 0.000 0.423 43 V N 3.276 123.260 119.914 0.117 0.000 2.851 43 V HA 0.537 4.664 4.120 0.012 0.000 0.307 43 V C -1.977 174.186 176.094 0.116 0.000 1.129 43 V CA -0.305 62.089 62.300 0.157 0.000 0.932 43 V CB 2.250 34.142 31.823 0.115 0.000 1.024 43 V HN 0.927 nan 8.190 nan 0.000 0.426 44 E N 5.364 125.643 120.200 0.131 0.000 2.210 44 E HA 0.754 5.111 4.350 0.012 0.000 0.266 44 E C -1.737 174.917 176.600 0.089 0.000 0.883 44 E CA -0.833 55.613 56.400 0.077 0.000 0.761 44 E CB 2.322 32.047 29.700 0.042 0.000 1.156 44 E HN 0.413 nan 8.360 nan 0.000 0.412 45 V N 4.655 124.601 119.914 0.053 0.000 2.435 45 V HA 0.390 4.517 4.120 0.012 0.000 0.290 45 V C -0.124 175.978 176.094 0.014 0.000 1.030 45 V CA -0.521 61.804 62.300 0.041 0.000 0.881 45 V CB 1.278 33.096 31.823 -0.009 0.000 0.983 45 V HN 0.805 nan 8.190 nan 0.000 0.445 46 M N 4.912 124.516 119.600 0.007 0.000 2.383 46 M HA 0.711 5.198 4.480 0.012 0.000 0.325 46 M C -1.222 175.071 176.300 -0.011 0.000 1.092 46 M CA -0.690 54.604 55.300 -0.010 0.000 0.961 46 M CB 2.250 34.834 32.600 -0.027 0.000 1.672 46 M HN 0.369 nan 8.290 nan 0.000 0.438 47 V N 3.250 123.156 119.914 -0.012 0.000 2.841 47 V HA 0.535 4.662 4.120 0.012 0.000 0.310 47 V C -1.332 174.756 176.094 -0.010 0.000 1.090 47 V CA -0.837 61.456 62.300 -0.012 0.000 0.930 47 V CB 2.474 34.290 31.823 -0.012 0.000 1.014 47 V HN 0.712 nan 8.190 nan 0.000 0.425 48 L N 5.346 126.563 121.223 -0.009 0.000 2.298 48 L HA 0.660 5.007 4.340 0.012 0.000 0.284 48 L C -0.921 175.947 176.870 -0.004 0.000 1.013 48 L CA 0.160 54.996 54.840 -0.007 0.000 0.824 48 L CB 1.006 43.060 42.059 -0.009 0.000 1.221 48 L HN 0.558 nan 8.230 nan 0.000 0.418 49 L N 4.784 126.006 121.223 -0.002 0.000 2.322 49 L HA 0.577 4.924 4.340 0.012 0.000 0.279 49 L C -0.264 176.607 176.870 0.001 0.000 1.036 49 L CA -0.526 54.315 54.840 0.001 0.000 0.807 49 L CB 1.482 43.543 42.059 0.003 0.000 1.226 49 L HN 0.578 nan 8.230 nan 0.000 0.433 50 E N 2.165 122.366 120.200 0.003 0.000 2.325 50 E HA 0.442 4.799 4.350 0.012 0.000 0.248 50 E C 0.250 176.853 176.600 0.005 0.000 0.912 50 E CA -0.130 56.271 56.400 0.003 0.000 0.782 50 E CB 1.868 31.570 29.700 0.003 0.000 1.264 50 E HN 0.837 nan 8.360 nan 0.000 0.417 51 G N 3.995 112.798 108.800 0.005 0.000 2.543 51 G HA2 -0.316 3.652 3.960 0.012 0.000 0.286 51 G HA3 -0.316 3.652 3.960 0.012 0.000 0.286 51 G C 0.141 175.046 174.900 0.008 0.000 1.153 51 G CA 0.306 45.409 45.100 0.006 0.000 0.968 51 G HN 0.564 nan 8.290 nan 0.000 0.544 52 D N 1.493 121.898 120.400 0.009 0.000 2.501 52 D HA 0.419 5.066 4.640 0.012 0.000 0.226 52 D C 0.312 176.619 176.300 0.012 0.000 1.198 52 D CA 0.625 54.632 54.000 0.011 0.000 0.830 52 D CB 0.539 41.347 40.800 0.012 0.000 1.014 52 D HN 0.388 nan 8.370 nan 0.000 0.496 53 T N 0.407 114.967 114.554 0.010 0.000 2.829 53 T HA 0.449 4.806 4.350 0.012 0.000 0.280 53 T C 0.720 175.425 174.700 0.008 0.000 0.999 53 T CA -0.536 61.570 62.100 0.011 0.000 0.983 53 T CB 1.849 70.723 68.868 0.010 0.000 0.968 53 T HN -0.066 nan 8.240 nan 0.000 0.446 54 I N 3.310 123.885 120.570 0.008 0.000 2.357 54 I HA 0.141 4.318 4.170 0.012 0.000 0.300 54 I C 1.659 177.777 176.117 0.003 0.000 1.159 54 I CA -0.386 60.916 61.300 0.004 0.000 1.339 54 I CB 0.180 38.180 38.000 0.000 0.000 1.458 54 I HN 0.842 nan 8.210 nan 0.000 0.577 55 A N 4.794 127.615 122.820 0.002 0.000 1.851 55 A HA -0.146 4.181 4.320 0.012 0.000 0.216 55 A C 0.976 178.561 177.584 0.001 0.000 1.195 55 A CA 1.544 53.582 52.037 0.002 0.000 0.622 55 A CB -0.044 18.956 19.000 0.000 0.000 0.831 55 A HN 0.628 nan 8.150 nan 0.000 0.444 56 D N -2.429 117.969 120.400 -0.003 0.000 2.596 56 D HA 0.632 5.279 4.640 0.012 0.000 0.234 56 D C -1.445 174.852 176.300 -0.006 0.000 1.181 56 D CA -0.294 53.704 54.000 -0.003 0.000 0.856 56 D CB 1.864 42.660 40.800 -0.007 0.000 1.498 56 D HN 0.242 nan 8.370 nan 0.000 0.446 57 I N 0.874 121.442 120.570 -0.003 0.000 2.775 57 I HA 0.513 4.690 4.170 0.012 0.000 0.295 57 I C -1.646 174.481 176.117 0.017 0.000 1.287 57 I CA -0.481 60.817 61.300 -0.003 0.000 1.029 57 I CB 1.609 39.599 38.000 -0.017 0.000 1.282 57 I HN 0.348 nan 8.210 nan 0.000 0.426 58 R N 5.497 126.009 120.500 0.021 0.000 2.739 58 R HA 0.615 4.962 4.340 0.012 0.000 0.271 58 R C -1.733 174.621 176.300 0.090 0.000 1.010 58 R CA -0.634 55.485 56.100 0.031 0.000 0.897 58 R CB 2.489 32.749 30.300 -0.067 0.000 1.236 58 R HN 0.541 nan 8.270 nan 0.000 0.466 59 F N -1.095 118.828 119.950 -0.045 0.000 2.620 59 F HA 0.657 5.189 4.527 0.009 0.000 0.320 59 F C -1.036 174.720 175.800 -0.073 0.000 1.069 59 F CA -0.780 57.203 58.000 -0.029 0.000 0.953 59 F CB 1.917 40.928 39.000 0.019 0.000 1.322 59 F HN 0.281 nan 8.300 nan 0.000 0.479 60 Q N 0.705 120.503 119.800 -0.004 0.000 2.553 60 Q HA 0.705 5.052 4.340 0.012 0.000 0.293 60 Q C -0.865 175.288 176.000 0.256 0.000 1.038 60 Q CA -1.002 54.699 55.803 -0.170 0.000 0.777 60 Q CB 2.889 31.470 28.738 -0.262 0.000 1.487 60 Q HN 1.373 nan 8.270 nan 0.000 0.426 61 G N 0.742 109.716 108.800 0.290 0.000 2.355 61 G HA2 0.182 4.149 3.960 0.012 0.000 0.619 61 G HA3 0.182 4.149 3.960 0.012 0.000 0.619 61 G C -2.047 173.043 174.900 0.318 0.000 1.337 61 G CA -0.846 44.422 45.100 0.279 0.000 0.993 61 G HN 0.503 nan 8.290 nan 0.000 0.599 62 Q N -0.910 119.014 119.800 0.206 0.000 2.421 62 Q HA 0.933 5.280 4.340 0.012 0.000 0.280 62 Q C 0.204 176.280 176.000 0.126 0.000 1.085 62 Q CA -0.284 55.614 55.803 0.159 0.000 0.807 62 Q CB 2.018 30.828 28.738 0.120 0.000 1.405 62 Q HN 2.398 nan 8.270 nan 0.000 0.419 63 G N -0.708 108.156 108.800 0.106 0.000 2.335 63 G HA2 0.383 4.350 3.960 0.012 0.000 0.291 63 G HA3 0.383 4.350 3.960 0.012 0.000 0.291 63 G C -0.652 174.293 174.900 0.075 0.000 1.261 63 G CA -0.382 44.768 45.100 0.084 0.000 0.871 63 G HN 1.388 nan 8.290 nan 0.000 0.491 64 C N -0.092 119.239 119.300 0.053 0.000 2.705 64 C HA 0.695 5.162 4.460 0.012 0.000 0.365 64 C C 2.451 177.457 174.990 0.026 0.000 1.353 64 C CA 0.581 59.615 59.018 0.026 0.000 2.339 64 C CB 0.334 28.076 27.740 0.003 0.000 2.576 64 C HN 1.891 nan 8.230 nan 0.000 0.716 65 A N 0.869 123.650 122.820 -0.064 0.000 1.908 65 A HA -0.092 4.235 4.320 0.012 0.000 0.218 65 A C 2.030 179.588 177.584 -0.043 0.000 1.181 65 A CA 2.007 53.950 52.037 -0.156 0.000 0.627 65 A CB -0.800 17.734 19.000 -0.778 0.000 0.818 65 A HN 0.889 nan 8.150 nan 0.000 0.445 66 I N 0.627 121.168 120.570 -0.049 0.000 2.226 66 I HA -0.264 3.913 4.170 0.012 0.000 0.245 66 I C 2.878 179.016 176.117 0.034 0.000 1.100 66 I CA 1.668 62.970 61.300 0.002 0.000 1.374 66 I CB -0.312 37.691 38.000 0.005 0.000 1.057 66 I HN 0.529 nan 8.210 nan 0.000 0.413 67 S N -0.427 115.293 115.700 0.033 0.000 2.387 67 S HA -0.123 4.355 4.470 0.012 0.000 0.226 67 S C 1.963 176.555 174.600 -0.014 0.000 1.026 67 S CA 1.462 59.676 58.200 0.024 0.000 0.972 67 S CB -0.753 62.471 63.200 0.041 0.000 0.814 67 S HN 0.342 nan 8.310 nan 0.000 0.477 68 T N 2.595 117.177 114.554 0.047 0.000 2.777 68 T HA 0.170 4.527 4.350 0.012 0.000 0.266 68 T C 2.231 176.953 174.700 0.038 0.000 1.040 68 T CA 1.299 63.444 62.100 0.075 0.000 1.141 68 T CB -0.753 68.219 68.868 0.173 0.000 0.868 68 T HN 0.613 nan 8.240 nan 0.000 0.444 69 A N 0.905 123.784 122.820 0.097 0.000 1.930 69 A HA -0.059 4.268 4.320 0.012 0.000 0.217 69 A C 2.563 180.137 177.584 -0.018 0.000 1.175 69 A CA 1.956 54.064 52.037 0.117 0.000 0.627 69 A CB -0.993 18.101 19.000 0.157 0.000 0.815 69 A HN 0.425 nan 8.150 nan 0.000 0.443 70 S N -0.512 115.161 115.700 -0.046 0.000 2.368 70 S HA -0.043 4.434 4.470 0.012 0.000 0.225 70 S C 2.203 176.614 174.600 -0.316 0.000 1.030 70 S CA 1.540 59.682 58.200 -0.096 0.000 0.999 70 S CB -0.450 62.760 63.200 0.017 0.000 0.844 70 S HN 0.786 nan 8.310 nan 0.000 0.459 71 A N 0.398 122.938 122.820 -0.466 0.000 1.902 71 A HA -0.053 4.274 4.320 0.012 0.000 0.217 71 A C 2.389 179.509 177.584 -0.772 0.000 1.181 71 A CA 2.143 53.661 52.037 -0.864 0.000 0.623 71 A CB -1.412 16.675 19.000 -1.522 0.000 0.818 71 A HN 0.579 nan 8.150 nan 0.000 0.443 72 S N -0.365 115.058 115.700 -0.461 0.000 2.353 72 S HA -0.145 4.332 4.470 0.012 0.000 0.222 72 S C 1.966 176.548 174.600 -0.030 0.000 1.035 72 S CA 1.632 59.857 58.200 0.042 0.000 1.025 72 S CB -0.536 62.862 63.200 0.330 0.000 0.902 72 S HN 0.472 nan 8.310 nan 0.000 0.440 73 L N 1.255 122.354 121.223 -0.207 0.000 2.079 73 L HA -0.131 4.216 4.340 0.012 0.000 0.210 73 L C 2.867 179.598 176.870 -0.230 0.000 1.081 73 L CA 1.582 56.227 54.840 -0.324 0.000 0.752 73 L CB -0.484 41.371 42.059 -0.340 0.000 0.896 73 L HN 0.463 nan 8.230 nan 0.000 0.433 74 M N 0.100 119.467 119.600 -0.388 0.000 2.132 74 M HA -0.167 4.320 4.480 0.012 0.000 0.263 74 M C 2.508 178.529 176.300 -0.466 0.000 1.065 74 M CA 2.639 57.530 55.300 -0.682 0.000 1.122 74 M CB -0.782 30.987 32.600 -1.385 0.000 1.365 74 M HN 0.442 nan 8.290 nan 0.000 0.411 75 T N -1.606 112.767 114.554 -0.302 0.000 2.746 75 T HA -0.138 4.219 4.350 0.012 0.000 0.267 75 T C 1.707 176.374 174.700 -0.054 0.000 1.039 75 T CA 1.564 63.586 62.100 -0.130 0.000 1.142 75 T CB -0.607 68.283 68.868 0.037 0.000 0.866 75 T HN 0.518 nan 8.240 nan 0.000 0.444 76 E N 1.295 121.486 120.200 -0.015 0.000 2.150 76 E HA 0.049 4.406 4.350 0.012 0.000 0.193 76 E C 2.579 179.190 176.600 0.018 0.000 0.985 76 E CA 0.927 57.348 56.400 0.036 0.000 0.814 76 E CB -0.281 29.482 29.700 0.104 0.000 0.752 76 E HN 0.719 nan 8.360 nan 0.000 0.466 77 A N 1.040 123.854 122.820 -0.009 0.000 2.014 77 A HA -0.098 4.229 4.320 0.012 0.000 0.218 77 A C 2.320 179.933 177.584 0.049 0.000 1.163 77 A CA 1.435 53.498 52.037 0.044 0.000 0.652 77 A CB -0.181 18.889 19.000 0.116 0.000 0.808 77 A HN 0.223 nan 8.150 nan 0.000 0.449 78 V N -3.203 116.707 119.914 -0.007 0.000 3.621 78 V HA 0.241 4.368 4.120 0.012 0.000 0.263 78 V C 0.776 176.871 176.094 0.002 0.000 1.272 78 V CA 0.305 62.609 62.300 0.007 0.000 1.080 78 V CB -0.729 31.077 31.823 -0.029 0.000 0.816 78 V HN 0.343 nan 8.190 nan 0.000 0.451 79 K N 1.466 121.863 120.400 -0.005 0.000 2.511 79 K HA 0.310 4.637 4.320 0.012 0.000 0.280 79 K C 1.293 177.901 176.600 0.014 0.000 1.008 79 K CA 1.243 57.532 56.287 0.004 0.000 1.050 79 K CB 0.075 32.581 32.500 0.010 0.000 0.889 79 K HN 0.850 nan 8.250 nan 0.000 0.484 80 G N 2.912 111.719 108.800 0.012 0.000 2.205 80 G HA2 -0.222 3.745 3.960 0.012 0.000 0.261 80 G HA3 -0.222 3.745 3.960 0.012 0.000 0.261 80 G C -0.115 174.795 174.900 0.018 0.000 0.980 80 G CA 0.247 45.356 45.100 0.015 0.000 0.632 80 G HN 0.556 nan 8.290 nan 0.000 0.533 81 K N 0.240 120.652 120.400 0.021 0.000 2.148 81 K HA 0.622 4.949 4.320 0.012 0.000 0.239 81 K C 0.346 176.960 176.600 0.023 0.000 1.018 81 K CA -0.576 55.727 56.287 0.026 0.000 0.923 81 K CB 0.639 33.160 32.500 0.036 0.000 1.117 81 K HN 0.135 nan 8.250 nan 0.000 0.477 82 K N 0.170 120.585 120.400 0.025 0.000 2.144 82 K HA 0.143 4.470 4.320 0.012 0.000 0.270 82 K C 1.368 177.985 176.600 0.028 0.000 1.005 82 K CA -0.312 55.989 56.287 0.023 0.000 0.932 82 K CB 0.651 33.163 32.500 0.021 0.000 1.021 82 K HN 0.153 nan 8.250 nan 0.000 0.462 83 V N 1.650 121.579 119.914 0.025 0.000 2.317 83 V HA -0.347 3.780 4.120 0.012 0.000 0.251 83 V C 2.012 178.128 176.094 0.038 0.000 1.065 83 V CA 2.513 64.831 62.300 0.030 0.000 1.049 83 V CB -0.831 31.007 31.823 0.025 0.000 0.651 83 V HN 0.929 nan 8.190 nan 0.000 0.450 84 A N -0.247 122.592 122.820 0.032 0.000 1.877 84 A HA -0.238 4.090 4.320 0.012 0.000 0.216 84 A C 2.159 179.766 177.584 0.037 0.000 1.186 84 A CA 1.823 53.879 52.037 0.032 0.000 0.620 84 A CB -0.484 18.531 19.000 0.024 0.000 0.822 84 A HN 0.648 nan 8.150 nan 0.000 0.443 85 E N -0.130 120.093 120.200 0.037 0.000 2.204 85 E HA -0.078 4.279 4.350 0.012 0.000 0.195 85 E C 2.165 178.803 176.600 0.063 0.000 0.990 85 E CA 0.796 57.221 56.400 0.042 0.000 0.821 85 E CB -0.258 29.465 29.700 0.037 0.000 0.750 85 E HN 0.635 nan 8.360 nan 0.000 0.477 86 A N 1.320 124.184 122.820 0.074 0.000 1.897 86 A HA -0.063 4.264 4.320 0.012 0.000 0.215 86 A C 2.165 179.841 177.584 0.154 0.000 1.181 86 A CA 0.656 52.764 52.037 0.118 0.000 0.620 86 A CB -0.468 18.584 19.000 0.085 0.000 0.821 86 A HN 0.118 nan 8.150 nan 0.000 0.443 87 L N -0.477 120.808 121.223 0.104 0.000 2.275 87 L HA -0.116 4.231 4.340 0.012 0.000 0.215 87 L C 2.400 179.307 176.870 0.061 0.000 1.119 87 L CA 0.802 55.700 54.840 0.096 0.000 0.790 87 L CB -0.339 41.760 42.059 0.066 0.000 0.919 87 L HN 0.333 nan 8.230 nan 0.000 0.443 88 E N 0.171 120.399 120.200 0.046 0.000 2.158 88 E HA -0.061 4.296 4.350 0.012 0.000 0.191 88 E C 2.322 178.909 176.600 -0.022 0.000 0.982 88 E CA 0.787 57.194 56.400 0.011 0.000 0.823 88 E CB 0.070 29.778 29.700 0.013 0.000 0.766 88 E HN 0.478 nan 8.360 nan 0.000 0.468 89 L N 0.274 121.497 121.223 0.000 0.000 2.156 89 L HA -0.104 4.243 4.340 0.012 0.000 0.208 89 L C 2.588 179.240 176.870 -0.363 0.000 1.095 89 L CA 0.749 55.537 54.840 -0.087 0.000 0.770 89 L CB -0.315 41.785 42.059 0.069 0.000 0.914 89 L HN 0.060 nan 8.230 nan 0.000 0.439 90 S N 0.141 115.713 115.700 -0.214 0.000 2.344 90 S HA -0.247 4.230 4.470 0.012 0.000 0.217 90 S C 2.209 176.661 174.600 -0.247 0.000 1.033 90 S CA 1.466 59.481 58.200 -0.309 0.000 1.017 90 S CB -0.173 63.151 63.200 0.206 0.000 0.941 90 S HN 0.312 nan 8.310 nan 0.000 0.430 91 R N 0.804 121.245 120.500 -0.098 0.000 2.113 91 R HA -0.158 4.189 4.340 0.012 0.000 0.244 91 R C 2.345 178.572 176.300 -0.122 0.000 1.142 91 R CA 1.912 57.966 56.100 -0.077 0.000 0.953 91 R CB -0.316 29.963 30.300 -0.035 0.000 0.860 91 R HN 0.399 nan 8.270 nan 0.000 0.438 92 K N -0.319 119.999 120.400 -0.136 0.000 1.978 92 K HA -0.212 4.115 4.320 0.012 0.000 0.214 92 K C 2.001 178.483 176.600 -0.197 0.000 1.049 92 K CA 1.941 58.143 56.287 -0.142 0.000 0.939 92 K CB -0.519 31.910 32.500 -0.119 0.000 0.721 92 K HN 0.150 nan 8.250 nan 0.000 0.441 93 F N 2.570 122.241 119.950 -0.464 0.000 2.115 93 F HA -0.296 4.237 4.527 0.010 0.000 0.300 93 F C 2.200 177.741 175.800 -0.431 0.000 1.092 93 F CA 1.712 59.380 58.000 -0.553 0.000 1.245 93 F CB -0.143 38.211 39.000 -1.076 0.000 0.995 93 F HN 0.109 nan 8.300 nan 0.000 0.481 94 Q N -0.450 119.187 119.800 -0.271 0.000 2.364 94 Q HA -0.112 4.235 4.340 0.012 0.000 0.209 94 Q C 2.207 178.072 176.000 -0.225 0.000 0.977 94 Q CA 0.980 56.649 55.803 -0.223 0.000 0.885 94 Q CB -0.250 28.413 28.738 -0.126 0.000 0.941 94 Q HN 0.580 nan 8.270 nan 0.000 0.464 95 A N 0.171 122.852 122.820 -0.232 0.000 1.911 95 A HA -0.053 4.274 4.320 0.012 0.000 0.212 95 A C 1.899 179.346 177.584 -0.228 0.000 1.189 95 A CA 0.463 52.391 52.037 -0.183 0.000 0.639 95 A CB -0.301 18.615 19.000 -0.140 0.000 0.839 95 A HN 0.351 nan 8.150 nan 0.000 0.449 96 M N 0.346 119.753 119.600 -0.322 0.000 2.149 96 M HA -0.148 4.339 4.480 0.012 0.000 0.261 96 M C 1.856 177.947 176.300 -0.348 0.000 1.064 96 M CA 2.329 57.427 55.300 -0.337 0.000 1.102 96 M CB -0.002 32.340 32.600 -0.430 0.000 1.369 96 M HN 0.429 nan 8.290 nan 0.000 0.408 97 V N -4.229 115.420 119.914 -0.443 0.000 3.523 97 V HA 0.086 4.213 4.120 0.012 0.000 0.255 97 V C 1.547 177.524 176.094 -0.194 0.000 1.226 97 V CA 0.264 62.364 62.300 -0.333 0.000 1.092 97 V CB 0.178 31.743 31.823 -0.429 0.000 0.817 97 V HN 0.244 nan 8.190 nan 0.000 0.458 98 V N 0.553 120.364 119.914 -0.171 0.000 2.492 98 V HA 0.187 4.314 4.120 0.012 0.000 0.241 98 V C 2.329 178.377 176.094 -0.076 0.000 1.041 98 V CA 1.600 63.846 62.300 -0.090 0.000 1.057 98 V CB -0.037 31.756 31.823 -0.050 0.000 0.711 98 V HN 0.520 nan 8.190 nan 0.000 0.468 99 E N 0.066 120.213 120.200 -0.090 0.000 2.481 99 E HA 0.223 4.580 4.350 0.012 0.000 0.198 99 E C 1.568 178.120 176.600 -0.079 0.000 1.027 99 E CA 0.696 57.053 56.400 -0.071 0.000 0.900 99 E CB 0.408 30.070 29.700 -0.063 0.000 0.993 99 E HN 0.555 nan 8.360 nan 0.000 0.482 100 G N 1.985 110.723 108.800 -0.103 0.000 2.225 100 G HA2 -0.327 3.640 3.960 0.012 0.000 0.267 100 G HA3 -0.327 3.640 3.960 0.012 0.000 0.267 100 G C 0.649 175.490 174.900 -0.098 0.000 1.024 100 G CA 0.379 45.418 45.100 -0.102 0.000 0.784 100 G HN 0.519 nan 8.290 nan 0.000 0.507 101 A N 0.358 123.112 122.820 -0.109 0.000 2.455 101 A HA 0.584 4.911 4.320 0.012 0.000 0.244 101 A C -0.686 176.839 177.584 -0.098 0.000 1.099 101 A CA 0.043 52.022 52.037 -0.096 0.000 0.786 101 A CB 0.144 19.082 19.000 -0.103 0.000 1.051 101 A HN 0.437 nan 8.150 nan 0.000 0.508 102 P HA 0.320 nan 4.420 nan 0.000 0.279 102 P C -2.555 174.694 177.300 -0.086 0.000 1.239 102 P CA -1.074 61.982 63.100 -0.075 0.000 0.789 102 P CB -0.373 31.294 31.700 -0.056 0.000 0.933 103 P HA 0.066 nan 4.420 nan 0.000 0.269 103 P C -0.459 176.797 177.300 -0.074 0.000 1.205 103 P CA 0.736 63.779 63.100 -0.094 0.000 0.780 103 P CB 0.291 31.941 31.700 -0.085 0.000 0.858 104 D N 1.116 121.472 120.400 -0.073 0.000 2.788 104 D HA 0.135 4.782 4.640 0.012 0.000 0.247 104 D C -1.841 174.438 176.300 -0.036 0.000 1.236 104 D CA -2.021 51.949 54.000 -0.050 0.000 0.898 104 D CB 1.719 42.487 40.800 -0.053 0.000 1.401 104 D HN 0.098 nan 8.370 nan 0.000 0.549 105 P HA -0.125 nan 4.420 nan 0.000 0.221 105 P C 0.944 178.252 177.300 0.013 0.000 1.145 105 P CA 1.040 64.142 63.100 0.003 0.000 0.795 105 P CB -0.021 31.686 31.700 0.011 0.000 0.775 106 T N -3.623 110.934 114.554 0.006 0.000 3.252 106 T HA 0.159 4.516 4.350 0.012 0.000 0.250 106 T C 1.587 176.298 174.700 0.020 0.000 1.123 106 T CA 0.033 62.142 62.100 0.015 0.000 1.006 106 T CB -0.870 68.004 68.868 0.010 0.000 0.992 106 T HN 0.063 nan 8.240 nan 0.000 0.547 107 L N 0.147 121.378 121.223 0.012 0.000 2.513 107 L HA 0.351 4.698 4.340 0.012 0.000 0.222 107 L C 2.128 179.023 176.870 0.042 0.000 1.096 107 L CA 0.260 55.114 54.840 0.023 0.000 0.857 107 L CB -0.842 41.219 42.059 0.003 0.000 1.026 107 L HN 0.595 nan 8.230 nan 0.000 0.469 108 G N 1.089 109.916 108.800 0.044 0.000 2.634 108 G HA2 -0.428 3.539 3.960 0.012 0.000 0.309 108 G HA3 -0.428 3.539 3.960 0.012 0.000 0.309 108 G C 0.509 175.466 174.900 0.094 0.000 1.265 108 G CA 0.596 45.747 45.100 0.085 0.000 0.998 108 G HN 0.283 nan 8.290 nan 0.000 0.551 109 D N 0.514 120.994 120.400 0.134 0.000 2.280 109 D HA -0.075 4.572 4.640 0.012 0.000 0.206 109 D C 2.542 178.875 176.300 0.054 0.000 0.988 109 D CA 1.220 55.310 54.000 0.152 0.000 0.886 109 D CB -0.239 40.633 40.800 0.119 0.000 0.914 109 D HN 0.412 nan 8.370 nan 0.000 0.473 110 L N 0.024 121.276 121.223 0.048 0.000 2.265 110 L HA -0.138 4.209 4.340 0.012 0.000 0.215 110 L C 2.298 179.199 176.870 0.051 0.000 1.117 110 L CA 0.350 55.249 54.840 0.099 0.000 0.782 110 L CB -0.366 41.794 42.059 0.169 0.000 0.914 110 L HN 0.101 nan 8.230 nan 0.000 0.441 111 L N 0.005 121.158 121.223 -0.117 0.000 2.079 111 L HA -0.225 4.122 4.340 0.012 0.000 0.210 111 L C 2.849 179.523 176.870 -0.327 0.000 1.081 111 L CA 1.091 55.755 54.840 -0.294 0.000 0.752 111 L CB -0.854 40.876 42.059 -0.547 0.000 0.896 111 L HN 0.270 nan 8.230 nan 0.000 0.433 112 A N -0.168 122.478 122.820 -0.289 0.000 2.148 112 A HA -0.178 4.149 4.320 0.012 0.000 0.222 112 A C 1.997 179.571 177.584 -0.017 0.000 1.161 112 A CA 1.483 53.467 52.037 -0.088 0.000 0.662 112 A CB -0.641 18.424 19.000 0.109 0.000 0.799 112 A HN 0.475 nan 8.150 nan 0.000 0.466 113 L N -0.909 120.313 121.223 -0.003 0.000 2.741 113 L HA 0.056 4.403 4.340 0.012 0.000 0.237 113 L C 1.980 178.795 176.870 -0.091 0.000 1.178 113 L CA -0.121 54.730 54.840 0.019 0.000 0.973 113 L CB -0.085 42.081 42.059 0.178 0.000 1.255 113 L HN 0.457 nan 8.230 nan 0.000 0.498 114 Q N 0.467 120.189 119.800 -0.130 0.000 2.030 114 Q HA -0.189 4.158 4.340 0.012 0.000 0.204 114 Q C 2.238 178.163 176.000 -0.126 0.000 0.986 114 Q CA 1.758 57.464 55.803 -0.161 0.000 0.843 114 Q CB -0.333 28.316 28.738 -0.147 0.000 0.904 114 Q HN 0.654 nan 8.270 nan 0.000 0.420 115 G N 0.484 109.236 108.800 -0.081 0.000 2.549 115 G HA2 -0.243 3.724 3.960 0.012 0.000 0.222 115 G HA3 -0.243 3.724 3.960 0.012 0.000 0.222 115 G C 1.412 176.275 174.900 -0.063 0.000 1.100 115 G CA 0.987 46.052 45.100 -0.059 0.000 0.739 115 G HN 0.241 nan 8.290 nan 0.000 0.577 116 V N 1.117 120.985 119.914 -0.076 0.000 2.720 116 V HA -0.137 3.990 4.120 0.012 0.000 0.256 116 V C 3.206 179.247 176.094 -0.088 0.000 1.082 116 V CA 1.606 63.864 62.300 -0.070 0.000 1.101 116 V CB -0.786 30.994 31.823 -0.071 0.000 0.693 116 V HN 0.500 nan 8.190 nan 0.000 0.479 117 A N -0.051 122.699 122.820 -0.117 0.000 1.917 117 A HA -0.191 4.136 4.320 0.012 0.000 0.219 117 A C 1.425 178.965 177.584 -0.073 0.000 1.182 117 A CA 1.311 53.281 52.037 -0.111 0.000 0.633 117 A CB -0.291 18.636 19.000 -0.121 0.000 0.819 117 A HN 0.582 nan 8.150 nan 0.000 0.448 118 K N -1.381 118.982 120.400 -0.061 0.000 2.202 118 K HA 0.453 4.780 4.320 0.012 0.000 0.264 118 K C -0.488 176.090 176.600 -0.036 0.000 1.010 118 K CA -0.425 55.836 56.287 -0.043 0.000 0.940 118 K CB 0.566 33.044 32.500 -0.038 0.000 0.983 118 K HN 0.184 nan 8.250 nan 0.000 0.475 119 L N 0.677 121.884 121.223 -0.027 0.000 3.472 119 L HA -0.131 4.216 4.340 0.012 0.000 0.485 119 L C -2.078 174.780 176.870 -0.020 0.000 1.312 119 L CA -0.051 54.776 54.840 -0.021 0.000 0.869 119 L CB -1.526 40.522 42.059 -0.019 0.000 1.687 119 L HN 0.661 nan 8.230 nan 0.000 0.853 120 P HA -0.161 nan 4.420 nan 0.000 0.231 120 P C 1.491 178.786 177.300 -0.008 0.000 1.154 120 P CA 1.618 64.706 63.100 -0.020 0.000 0.762 120 P CB 0.225 31.912 31.700 -0.021 0.000 0.790 121 A N -0.304 122.513 122.820 -0.005 0.000 2.016 121 A HA -0.059 4.268 4.320 0.012 0.000 0.217 121 A C 2.001 179.590 177.584 0.008 0.000 1.162 121 A CA 0.818 52.856 52.037 0.002 0.000 0.662 121 A CB -0.431 18.569 19.000 -0.000 0.000 0.812 121 A HN 0.139 nan 8.150 nan 0.000 0.450 122 R N -0.671 119.832 120.500 0.005 0.000 2.334 122 R HA 0.168 4.515 4.340 0.012 0.000 0.216 122 R C 1.329 177.644 176.300 0.025 0.000 0.905 122 R CA 0.296 56.404 56.100 0.014 0.000 1.064 122 R CB -0.023 30.280 30.300 0.005 0.000 1.046 122 R HN 0.312 nan 8.270 nan 0.000 0.508 123 V N 1.409 121.333 119.914 0.017 0.000 2.380 123 V HA -0.304 3.823 4.120 0.012 0.000 0.251 123 V C 2.097 178.233 176.094 0.071 0.000 1.063 123 V CA 1.787 64.101 62.300 0.023 0.000 1.055 123 V CB -0.328 31.497 31.823 0.003 0.000 0.657 123 V HN 0.150 nan 8.190 nan 0.000 0.455 124 K N -0.476 119.967 120.400 0.073 0.000 2.063 124 K HA -0.162 4.165 4.320 0.012 0.000 0.208 124 K C 2.101 178.769 176.600 0.112 0.000 1.048 124 K CA 1.824 58.173 56.287 0.103 0.000 0.928 124 K CB -0.956 31.587 32.500 0.071 0.000 0.713 124 K HN 0.525 nan 8.250 nan 0.000 0.442 125 C N -0.527 118.823 119.300 0.083 0.000 2.425 125 C HA -0.060 4.407 4.460 0.012 0.000 0.277 125 C C 2.588 177.641 174.990 0.106 0.000 1.280 125 C CA 0.941 60.006 59.018 0.078 0.000 1.744 125 C CB -0.958 26.813 27.740 0.051 0.000 1.989 125 C HN 0.554 nan 8.230 nan 0.000 0.491 126 A N 0.146 123.051 122.820 0.141 0.000 2.030 126 A HA -0.038 4.289 4.320 0.012 0.000 0.215 126 A C 2.151 179.954 177.584 0.364 0.000 1.164 126 A CA 1.727 53.909 52.037 0.241 0.000 0.697 126 A CB -0.641 18.515 19.000 0.259 0.000 0.827 126 A HN 0.635 nan 8.150 nan 0.000 0.457 127 T N -2.925 111.798 114.554 0.282 0.000 3.060 127 T HA 0.092 4.449 4.350 0.012 0.000 0.249 127 T C 1.614 176.436 174.700 0.204 0.000 1.079 127 T CA 0.693 62.941 62.100 0.248 0.000 1.013 127 T CB -0.251 68.672 68.868 0.091 0.000 0.975 127 T HN 0.093 nan 8.240 nan 0.000 0.518 128 L N 2.339 123.696 121.223 0.223 0.000 1.997 128 L HA 0.028 4.375 4.340 0.012 0.000 0.216 128 L C 2.846 179.784 176.870 0.112 0.000 1.074 128 L CA 2.262 57.223 54.840 0.201 0.000 0.763 128 L CB -1.242 40.889 42.059 0.120 0.000 0.890 128 L HN 0.363 nan 8.230 nan 0.000 0.434 129 A N -1.560 121.251 122.820 -0.015 0.000 1.908 129 A HA -0.257 4.070 4.320 0.012 0.000 0.218 129 A C 2.046 179.484 177.584 -0.243 0.000 1.181 129 A CA 1.943 53.861 52.037 -0.199 0.000 0.627 129 A CB -1.367 17.376 19.000 -0.429 0.000 0.818 129 A HN 0.692 nan 8.150 nan 0.000 0.445 130 W N -0.968 120.230 121.300 -0.171 0.000 2.402 130 W HA -0.074 4.592 4.660 0.011 0.000 0.286 130 W C 2.486 178.928 176.519 -0.129 0.000 1.221 130 W CA 1.180 58.407 57.345 -0.196 0.000 1.257 130 W CB -0.318 28.989 29.460 -0.255 0.000 1.120 130 W HN 0.435 nan 8.180 nan 0.000 0.551 131 H N -0.400 118.789 119.070 0.198 0.000 2.326 131 H HA -0.051 4.512 4.556 0.011 0.000 0.301 131 H C 2.245 177.615 175.328 0.071 0.000 1.081 131 H CA 1.790 57.913 56.048 0.125 0.000 1.334 131 H CB -1.082 28.739 29.762 0.098 0.000 1.385 131 H HN 0.147 nan 8.280 nan 0.000 0.504 132 A N 1.194 124.111 122.820 0.162 0.000 1.948 132 A HA -0.167 4.160 4.320 0.012 0.000 0.220 132 A C 2.564 180.170 177.584 0.037 0.000 1.177 132 A CA 1.607 53.690 52.037 0.076 0.000 0.636 132 A CB -0.851 18.172 19.000 0.038 0.000 0.815 132 A HN 0.305 nan 8.150 nan 0.000 0.449 133 L N -0.010 121.211 121.223 -0.003 0.000 2.017 133 L HA -0.151 4.196 4.340 0.012 0.000 0.208 133 L C 2.247 179.139 176.870 0.037 0.000 1.073 133 L CA 2.467 57.290 54.840 -0.028 0.000 0.745 133 L CB -0.623 41.365 42.059 -0.120 0.000 0.894 133 L HN 0.519 nan 8.230 nan 0.000 0.432 134 E N -0.661 119.593 120.200 0.091 0.000 2.110 134 E HA -0.291 4.066 4.350 0.012 0.000 0.193 134 E C 2.010 178.657 176.600 0.079 0.000 0.988 134 E CA 1.315 57.776 56.400 0.101 0.000 0.804 134 E CB -0.132 29.652 29.700 0.140 0.000 0.745 134 E HN 0.633 nan 8.360 nan 0.000 0.458 135 E N 0.313 120.562 120.200 0.081 0.000 2.268 135 E HA -0.140 4.217 4.350 0.012 0.000 0.195 135 E C 1.765 178.389 176.600 0.040 0.000 0.995 135 E CA 0.740 57.176 56.400 0.060 0.000 0.836 135 E CB 0.092 29.829 29.700 0.060 0.000 0.763 135 E HN 0.221 nan 8.360 nan 0.000 0.491 136 A N 0.387 123.228 122.820 0.035 0.000 1.911 136 A HA 0.039 4.366 4.320 0.012 0.000 0.212 136 A C 1.986 179.582 177.584 0.021 0.000 1.189 136 A CA 0.354 52.404 52.037 0.021 0.000 0.639 136 A CB -0.241 18.765 19.000 0.010 0.000 0.839 136 A HN 0.258 nan 8.150 nan 0.000 0.449 137 L N -0.304 120.935 121.223 0.026 0.000 2.395 137 L HA 0.034 4.381 4.340 0.012 0.000 0.218 137 L C 1.397 178.284 176.870 0.029 0.000 1.130 137 L CA -0.041 54.815 54.840 0.027 0.000 0.826 137 L CB -0.357 41.721 42.059 0.033 0.000 0.941 137 L HN 0.262 nan 8.230 nan 0.000 0.451 138 R N 0.000 120.520 120.500 0.034 0.000 2.786 138 R HA 0.000 4.347 4.340 0.012 0.000 0.208 138 R CA 0.000 56.119 56.100 0.032 0.000 0.921 138 R CB 0.000 30.321 30.300 0.035 0.000 0.687 138 R HN 0.000 nan 8.270 nan 0.000 0.535