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 1njg_1_B DATA FIRST_RESID 5 DATA SEQUENCE VLARKWRPQT FADVVGQEHV LTALANGLSL GRIHHAYLFS GTRGVGKTSI DATA SEQUENCE ARLLAKGLNC ETGITATPCG VCDNCREIEQ GRFVDLIEID AASRTKVEDT DATA SEQUENCE RDLLDNVQYA PARGRFKVYL IDEVHMLSRH SFNALLKTLE EPPEHVKFLL DATA SEQUENCE ATTDPQKLPV TILSRCLQFH LKALDVEQIR HQLEHILNEE HIAHEPRALQ DATA SEQUENCE LLARAAEGSL RDALSLTDQA IASGDGQVST QAVSAMLGT 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 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.145 176.094 0.086 0.000 1.182 5 V CA 0.000 62.331 62.300 0.052 0.000 1.235 5 V CB 0.000 31.844 31.823 0.035 0.000 1.184 6 L N 4.197 125.499 121.223 0.132 0.000 2.119 6 L HA -0.297 4.043 4.340 0.000 0.000 0.226 6 L C 2.618 179.623 176.870 0.224 0.000 1.093 6 L CA 2.813 57.802 54.840 0.248 0.000 0.806 6 L CB -0.568 41.591 42.059 0.167 0.000 0.902 6 L HN 0.968 nan 8.230 nan 0.000 0.444 7 A N -0.954 121.938 122.820 0.120 0.000 2.225 7 A HA -0.201 4.119 4.320 0.000 0.000 0.215 7 A C 2.379 180.008 177.584 0.075 0.000 1.164 7 A CA 1.769 53.861 52.037 0.091 0.000 0.710 7 A CB -0.480 18.550 19.000 0.050 0.000 0.780 7 A HN 0.512 nan 8.150 nan 0.000 0.473 8 R N -1.150 119.389 120.500 0.064 0.000 2.342 8 R HA 0.161 4.501 4.340 0.000 0.000 0.204 8 R C 1.911 178.207 176.300 -0.007 0.000 0.882 8 R CA 0.733 56.846 56.100 0.022 0.000 1.041 8 R CB -0.079 30.225 30.300 0.007 0.000 1.188 8 R HN 0.357 nan 8.270 nan 0.000 0.598 9 K N -0.488 119.914 120.400 0.003 0.000 2.116 9 K HA -0.081 4.239 4.320 0.000 0.000 0.203 9 K C 0.279 176.704 176.600 -0.292 0.000 1.052 9 K CA 1.098 57.307 56.287 -0.130 0.000 0.952 9 K CB 0.053 32.494 32.500 -0.099 0.000 0.729 9 K HN 0.175 nan 8.250 nan 0.000 0.446 10 W N 1.971 123.256 121.300 -0.025 0.000 3.269 10 W HA 0.292 4.952 4.660 0.000 0.000 0.413 10 W C -0.289 176.206 176.519 -0.040 0.000 1.057 10 W CA -0.757 56.569 57.345 -0.031 0.000 1.953 10 W CB 0.350 29.795 29.460 -0.025 0.000 1.053 10 W HN -0.145 nan 8.180 nan 0.000 0.753 11 R N 1.339 121.877 120.500 0.063 0.000 2.442 11 R HA 0.148 4.488 4.340 0.000 0.000 0.291 11 R C -2.075 174.221 176.300 -0.006 0.000 1.069 11 R CA -1.388 54.729 56.100 0.028 0.000 1.022 11 R CB 0.111 30.402 30.300 -0.015 0.000 0.976 11 R HN -0.231 nan 8.270 nan 0.000 0.443 12 P HA -0.072 nan 4.420 nan 0.000 0.264 12 P C -0.295 176.958 177.300 -0.078 0.000 1.183 12 P CA 0.239 63.325 63.100 -0.025 0.000 0.763 12 P CB 0.793 32.483 31.700 -0.017 0.000 0.807 13 Q N 0.351 120.091 119.800 -0.101 0.000 2.316 13 Q HA 0.123 4.463 4.340 0.000 0.000 0.235 13 Q C 0.592 176.478 176.000 -0.189 0.000 0.863 13 Q CA 0.868 56.587 55.803 -0.140 0.000 0.939 13 Q CB 0.582 29.240 28.738 -0.133 0.000 1.108 13 Q HN 0.646 nan 8.270 nan 0.000 0.522 14 T N -4.193 110.252 114.554 -0.182 0.000 2.821 14 T HA 0.402 4.752 4.350 0.000 0.000 0.306 14 T C 0.390 174.989 174.700 -0.168 0.000 1.313 14 T CA -0.649 61.290 62.100 -0.269 0.000 1.012 14 T CB 0.134 68.894 68.868 -0.181 0.000 1.298 14 T HN -0.200 nan 8.240 nan 0.000 0.502 15 F N 1.061 120.970 119.950 -0.068 0.000 2.154 15 F HA 0.039 4.566 4.527 0.000 0.000 0.301 15 F C 2.949 178.715 175.800 -0.055 0.000 1.087 15 F CA 1.519 59.478 58.000 -0.069 0.000 1.274 15 F CB -1.296 37.663 39.000 -0.069 0.000 1.009 15 F HN 0.841 nan 8.300 nan 0.000 0.485 16 A N -0.399 122.496 122.820 0.126 0.000 2.019 16 A HA -0.168 4.153 4.320 0.000 0.000 0.219 16 A C 1.856 179.458 177.584 0.028 0.000 1.164 16 A CA 1.843 53.916 52.037 0.060 0.000 0.644 16 A CB -0.662 18.357 19.000 0.033 0.000 0.805 16 A HN 0.308 nan 8.150 nan 0.000 0.449 17 D N -0.485 119.927 120.400 0.019 0.000 2.347 17 D HA 0.084 4.724 4.640 0.000 0.000 0.213 17 D C 0.350 176.662 176.300 0.020 0.000 0.985 17 D CA 0.252 54.261 54.000 0.014 0.000 0.879 17 D CB 0.040 40.840 40.800 0.000 0.000 0.919 17 D HN 0.194 nan 8.370 nan 0.000 0.526 18 V N 1.646 121.579 119.914 0.031 0.000 2.686 18 V HA 0.033 4.153 4.120 0.000 0.000 0.295 18 V C 0.650 176.741 176.094 -0.005 0.000 1.055 18 V CA -0.389 61.925 62.300 0.023 0.000 1.050 18 V CB 1.938 33.790 31.823 0.048 0.000 0.984 18 V HN -0.193 nan 8.190 nan 0.000 0.482 19 V N 5.246 125.150 119.914 -0.018 0.000 2.432 19 V HA 0.721 4.841 4.120 0.000 0.000 0.275 19 V C 0.944 177.016 176.094 -0.036 0.000 1.043 19 V CA 0.927 63.200 62.300 -0.045 0.000 0.925 19 V CB 0.294 32.084 31.823 -0.057 0.000 0.985 19 V HN 1.350 nan 8.190 nan 0.000 0.466 20 G N 4.007 112.777 108.800 -0.050 0.000 2.562 20 G HA2 -0.223 3.737 3.960 0.000 0.000 0.250 20 G HA3 -0.223 3.737 3.960 0.000 0.000 0.250 20 G C 0.020 174.903 174.900 -0.029 0.000 1.269 20 G CA -0.006 45.069 45.100 -0.040 0.000 0.919 20 G HN 1.011 nan 8.290 nan 0.000 0.574 21 Q N -1.254 118.543 119.800 -0.004 0.000 2.435 21 Q HA -0.295 4.045 4.340 0.000 0.000 0.286 21 Q C 1.478 177.467 176.000 -0.019 0.000 1.229 21 Q CA 2.313 58.131 55.803 0.024 0.000 0.884 21 Q CB -1.888 26.869 28.738 0.033 0.000 1.245 21 Q HN 1.334 nan 8.270 nan 0.000 0.488 22 E N -0.286 119.861 120.200 -0.090 0.000 2.160 22 E HA -0.228 4.122 4.350 0.000 0.000 0.195 22 E C 1.455 177.976 176.600 -0.131 0.000 0.991 22 E CA 1.843 58.156 56.400 -0.145 0.000 0.810 22 E CB -0.077 29.492 29.700 -0.217 0.000 0.742 22 E HN 0.597 nan 8.360 nan 0.000 0.466 23 H N -0.182 118.902 119.070 0.024 0.000 2.389 23 H HA -0.010 4.546 4.556 0.000 0.000 0.299 23 H C 2.208 177.581 175.328 0.076 0.000 1.081 23 H CA 1.640 57.721 56.048 0.055 0.000 1.345 23 H CB -0.020 29.791 29.762 0.081 0.000 1.393 23 H HN 0.168 nan 8.280 nan 0.000 0.520 24 V N 1.283 121.299 119.914 0.171 0.000 2.323 24 V HA -0.189 3.931 4.120 0.000 0.000 0.244 24 V C 2.833 178.780 176.094 -0.246 0.000 1.041 24 V CA 1.079 63.395 62.300 0.026 0.000 1.025 24 V CB -0.614 31.214 31.823 0.008 0.000 0.656 24 V HN 0.217 nan 8.190 nan 0.000 0.451 25 L N 0.709 121.804 121.223 -0.213 0.000 2.017 25 L HA -0.185 4.155 4.340 0.000 0.000 0.208 25 L C 2.907 179.607 176.870 -0.283 0.000 1.073 25 L CA 2.228 56.862 54.840 -0.343 0.000 0.745 25 L CB -1.387 40.565 42.059 -0.178 0.000 0.894 25 L HN 0.592 nan 8.230 nan 0.000 0.432 26 T N -2.084 112.397 114.554 -0.122 0.000 2.720 26 T HA -0.175 4.176 4.350 0.000 0.000 0.268 26 T C 1.961 176.636 174.700 -0.042 0.000 1.037 26 T CA 1.095 63.159 62.100 -0.060 0.000 1.144 26 T CB -0.465 68.399 68.868 -0.007 0.000 0.864 26 T HN 0.323 nan 8.240 nan 0.000 0.444 27 A N 1.591 124.412 122.820 0.002 0.000 1.877 27 A HA 0.161 4.481 4.320 0.000 0.000 0.216 27 A C 2.500 180.094 177.584 0.016 0.000 1.186 27 A CA 1.371 53.462 52.037 0.090 0.000 0.620 27 A CB -0.983 18.202 19.000 0.309 0.000 0.822 27 A HN 0.521 nan 8.150 nan 0.000 0.443 28 L N -0.819 120.270 121.223 -0.222 0.000 1.976 28 L HA -0.218 4.122 4.340 0.000 0.000 0.209 28 L C 3.180 179.911 176.870 -0.232 0.000 1.071 28 L CA 1.232 55.867 54.840 -0.342 0.000 0.746 28 L CB -0.593 40.947 42.059 -0.865 0.000 0.890 28 L HN 0.457 nan 8.230 nan 0.000 0.432 29 A N 0.287 122.913 122.820 -0.323 0.000 1.873 29 A HA -0.271 4.050 4.320 0.000 0.000 0.218 29 A C 1.992 179.601 177.584 0.042 0.000 1.193 29 A CA 2.347 54.368 52.037 -0.026 0.000 0.629 29 A CB -0.796 18.213 19.000 0.016 0.000 0.826 29 A HN 0.478 nan 8.150 nan 0.000 0.447 30 N N 0.137 118.848 118.700 0.017 0.000 2.166 30 N HA -0.089 4.651 4.740 0.000 0.000 0.186 30 N C 1.781 177.328 175.510 0.062 0.000 1.019 30 N CA 1.396 54.472 53.050 0.043 0.000 0.856 30 N CB -0.889 37.621 38.487 0.038 0.000 0.993 30 N HN 0.499 nan 8.380 nan 0.000 0.426 31 G N 1.476 110.319 108.800 0.072 0.000 2.480 31 G HA2 -0.195 3.766 3.960 0.000 0.000 0.216 31 G HA3 -0.195 3.766 3.960 0.000 0.000 0.216 31 G C 1.569 176.535 174.900 0.109 0.000 1.200 31 G CA 0.556 45.720 45.100 0.107 0.000 0.782 31 G HN 0.243 nan 8.290 nan 0.000 0.554 32 L N 0.723 122.015 121.223 0.116 0.000 2.042 32 L HA -0.114 4.226 4.340 0.000 0.000 0.210 32 L C 3.238 180.166 176.870 0.098 0.000 1.076 32 L CA 1.453 56.367 54.840 0.123 0.000 0.749 32 L CB -0.523 41.634 42.059 0.162 0.000 0.893 32 L HN 0.214 nan 8.230 nan 0.000 0.432 33 S N 0.096 115.849 115.700 0.087 0.000 2.368 33 S HA -0.084 4.386 4.470 0.000 0.000 0.225 33 S C 1.771 176.406 174.600 0.058 0.000 1.030 33 S CA 1.100 59.340 58.200 0.067 0.000 0.999 33 S CB -0.194 63.041 63.200 0.060 0.000 0.844 33 S HN 0.325 nan 8.310 nan 0.000 0.459 34 L N 0.885 122.144 121.223 0.059 0.000 2.612 34 L HA 0.231 4.571 4.340 0.000 0.000 0.230 34 L C 1.724 178.627 176.870 0.054 0.000 1.140 34 L CA 0.296 55.167 54.840 0.051 0.000 0.896 34 L CB -0.585 41.502 42.059 0.048 0.000 1.065 34 L HN 0.513 nan 8.230 nan 0.000 0.447 35 G N 0.328 109.167 108.800 0.065 0.000 2.189 35 G HA2 -0.295 3.665 3.960 0.000 0.000 0.267 35 G HA3 -0.295 3.665 3.960 0.000 0.000 0.267 35 G C 0.408 175.346 174.900 0.063 0.000 0.975 35 G CA -0.134 45.006 45.100 0.066 0.000 0.644 35 G HN 0.272 nan 8.290 nan 0.000 0.537 36 R N 0.412 120.951 120.500 0.066 0.000 2.612 36 R HA 0.429 4.769 4.340 0.000 0.000 0.273 36 R C 0.310 176.660 176.300 0.083 0.000 1.376 36 R CA -0.017 56.120 56.100 0.060 0.000 1.171 36 R CB -0.420 29.917 30.300 0.062 0.000 1.151 36 R HN 0.455 nan 8.270 nan 0.000 0.560 37 I N 2.274 122.877 120.570 0.055 0.000 2.378 37 I HA 0.203 4.373 4.170 0.000 0.000 0.291 37 I C 0.776 176.860 176.117 -0.054 0.000 0.992 37 I CA -0.723 60.623 61.300 0.076 0.000 1.154 37 I CB 1.599 39.635 38.000 0.060 0.000 1.315 37 I HN 0.352 nan 8.210 nan 0.000 0.448 38 H N 5.188 124.164 119.070 -0.156 0.000 2.499 38 H HA 0.305 4.861 4.556 0.000 0.000 0.352 38 H C 0.414 175.547 175.328 -0.325 0.000 1.237 38 H CA -0.114 55.723 56.048 -0.352 0.000 1.343 38 H CB 1.416 30.868 29.762 -0.516 0.000 1.578 38 H HN 0.567 nan 8.280 nan 0.000 0.577 39 H N 0.659 119.628 119.070 -0.169 0.000 2.512 39 H HA 0.213 4.769 4.556 0.000 0.000 0.279 39 H C 0.006 175.486 175.328 0.252 0.000 0.999 39 H CA 0.905 56.983 56.048 0.051 0.000 1.283 39 H CB 0.514 30.269 29.762 -0.011 0.000 1.421 39 H HN 0.484 nan 8.280 nan 0.000 0.554 40 A N 0.311 123.371 122.820 0.400 0.000 2.517 40 A HA 0.534 4.854 4.320 0.000 0.000 0.297 40 A C -1.829 175.748 177.584 -0.012 0.000 1.050 40 A CA -0.627 51.606 52.037 0.326 0.000 0.694 40 A CB 1.220 20.406 19.000 0.310 0.000 1.277 40 A HN 0.056 nan 8.150 nan 0.000 0.400 41 Y N 0.615 120.992 120.300 0.127 0.000 2.446 41 Y HA 0.674 5.224 4.550 0.000 0.000 0.345 41 Y C -0.336 175.494 175.900 -0.118 0.000 0.984 41 Y CA -1.078 56.996 58.100 -0.042 0.000 1.058 41 Y CB 2.132 40.625 38.460 0.055 0.000 1.220 41 Y HN 0.615 nan 8.280 nan 0.000 0.455 42 L N 4.045 125.145 121.223 -0.206 0.000 2.319 42 L HA 0.636 4.976 4.340 0.000 0.000 0.281 42 L C -1.887 174.785 176.870 -0.329 0.000 1.005 42 L CA -0.598 54.147 54.840 -0.159 0.000 0.828 42 L CB 0.158 42.127 42.059 -0.151 0.000 1.227 42 L HN 0.409 nan 8.230 nan 0.000 0.415 43 F N 3.383 123.409 119.950 0.126 0.000 2.427 43 F HA 0.693 5.220 4.527 0.000 0.000 0.346 43 F C 0.505 176.333 175.800 0.047 0.000 1.120 43 F CA -0.269 57.798 58.000 0.111 0.000 1.033 43 F CB 1.961 41.032 39.000 0.119 0.000 1.126 43 F HN 0.564 nan 8.300 nan 0.000 0.462 44 S N 1.510 117.295 115.700 0.141 0.000 2.570 44 S HA 1.020 5.490 4.470 0.000 0.000 0.286 44 S C -0.443 174.231 174.600 0.123 0.000 1.099 44 S CA -0.537 57.719 58.200 0.093 0.000 0.913 44 S CB 2.116 65.323 63.200 0.012 0.000 1.085 44 S HN 1.285 nan 8.310 nan 0.000 0.480 45 G N 0.388 109.248 108.800 0.101 0.000 2.336 45 G HA2 0.391 4.351 3.960 0.000 0.000 0.300 45 G HA3 0.391 4.351 3.960 0.000 0.000 0.300 45 G C -0.809 174.134 174.900 0.071 0.000 1.375 45 G CA -0.667 44.490 45.100 0.097 0.000 0.885 45 G HN 0.830 nan 8.290 nan 0.000 0.599 46 T N 0.432 115.022 114.554 0.060 0.000 2.856 46 T HA 0.337 4.687 4.350 0.000 0.000 0.306 46 T C 1.106 175.836 174.700 0.050 0.000 1.062 46 T CA 0.086 62.215 62.100 0.048 0.000 1.083 46 T CB 0.555 69.447 68.868 0.040 0.000 0.984 46 T HN 0.676 nan 8.240 nan 0.000 0.542 47 R N 0.558 121.086 120.500 0.047 0.000 2.522 47 R HA 0.311 4.651 4.340 0.000 0.000 0.284 47 R C 1.324 177.646 176.300 0.036 0.000 1.032 47 R CA 1.161 57.288 56.100 0.045 0.000 1.049 47 R CB -0.441 29.885 30.300 0.044 0.000 0.956 47 R HN 0.955 nan 8.270 nan 0.000 0.422 48 G N 2.182 111.001 108.800 0.032 0.000 2.213 48 G HA2 -0.329 3.632 3.960 0.000 0.000 0.236 48 G HA3 -0.329 3.632 3.960 0.000 0.000 0.236 48 G C 0.602 175.516 174.900 0.023 0.000 0.991 48 G CA 0.242 45.356 45.100 0.024 0.000 0.629 48 G HN 0.767 nan 8.290 nan 0.000 0.517 49 V N -0.992 118.942 119.914 0.032 0.000 3.241 49 V HA 0.452 4.572 4.120 0.000 0.000 0.269 49 V C 1.953 178.063 176.094 0.026 0.000 1.151 49 V CA 1.581 63.902 62.300 0.035 0.000 1.158 49 V CB -0.712 31.143 31.823 0.055 0.000 0.764 49 V HN 2.337 nan 8.190 nan 0.000 0.508 50 G N 0.065 108.872 108.800 0.013 0.000 2.131 50 G HA2 -0.229 3.731 3.960 0.000 0.000 0.201 50 G HA3 -0.229 3.731 3.960 0.000 0.000 0.201 50 G C 0.573 175.446 174.900 -0.044 0.000 1.000 50 G CA 0.364 45.457 45.100 -0.012 0.000 0.680 50 G HN 0.485 nan 8.290 nan 0.000 0.514 51 K N -0.176 120.210 120.400 -0.023 0.000 2.009 51 K HA -0.116 4.204 4.320 0.000 0.000 0.210 51 K C 2.883 179.367 176.600 -0.192 0.000 1.049 51 K CA 2.122 58.372 56.287 -0.061 0.000 0.929 51 K CB -0.325 32.210 32.500 0.059 0.000 0.714 51 K HN 0.599 nan 8.250 nan 0.000 0.440 52 T N -1.570 112.921 114.554 -0.105 0.000 2.951 52 T HA -0.070 4.280 4.350 0.000 0.000 0.268 52 T C 2.079 176.691 174.700 -0.148 0.000 1.073 52 T CA 1.374 63.403 62.100 -0.119 0.000 1.134 52 T CB -0.008 68.834 68.868 -0.044 0.000 0.884 52 T HN 0.072 nan 8.240 nan 0.000 0.479 53 S N 1.003 116.629 115.700 -0.123 0.000 2.368 53 S HA 0.023 4.493 4.470 0.000 0.000 0.225 53 S C 1.979 176.491 174.600 -0.147 0.000 1.030 53 S CA 0.919 59.055 58.200 -0.106 0.000 0.999 53 S CB -0.562 62.599 63.200 -0.064 0.000 0.844 53 S HN 0.618 nan 8.310 nan 0.000 0.459 54 I N 1.347 121.787 120.570 -0.218 0.000 2.500 54 I HA -0.025 4.145 4.170 0.000 0.000 0.252 54 I C 2.790 178.679 176.117 -0.380 0.000 1.142 54 I CA 0.850 62.008 61.300 -0.236 0.000 1.451 54 I CB -0.585 37.257 38.000 -0.264 0.000 1.093 54 I HN 0.375 nan 8.210 nan 0.000 0.430 55 A N 1.120 123.560 122.820 -0.633 0.000 1.902 55 A HA -0.244 4.076 4.320 0.000 0.000 0.217 55 A C 2.409 179.863 177.584 -0.217 0.000 1.181 55 A CA 1.684 53.399 52.037 -0.536 0.000 0.623 55 A CB -0.621 18.123 19.000 -0.426 0.000 0.818 55 A HN 0.310 nan 8.150 nan 0.000 0.443 56 R N -0.324 120.068 120.500 -0.181 0.000 2.105 56 R HA -0.083 4.257 4.340 0.000 0.000 0.239 56 R C 1.856 178.070 176.300 -0.143 0.000 1.135 56 R CA 1.613 57.638 56.100 -0.125 0.000 0.967 56 R CB -0.397 29.838 30.300 -0.108 0.000 0.861 56 R HN 0.540 nan 8.270 nan 0.000 0.442 57 L N 0.168 121.298 121.223 -0.155 0.000 2.217 57 L HA -0.122 4.218 4.340 0.000 0.000 0.211 57 L C 2.230 178.948 176.870 -0.254 0.000 1.107 57 L CA 0.341 55.034 54.840 -0.244 0.000 0.783 57 L CB -0.328 41.580 42.059 -0.253 0.000 0.919 57 L HN 0.285 nan 8.230 nan 0.000 0.442 58 L N 0.191 121.391 121.223 -0.039 0.000 2.072 58 L HA -0.019 4.321 4.340 0.000 0.000 0.205 58 L C 2.653 179.476 176.870 -0.078 0.000 1.079 58 L CA 1.841 56.704 54.840 0.039 0.000 0.752 58 L CB -0.663 41.383 42.059 -0.020 0.000 0.906 58 L HN 0.094 nan 8.230 nan 0.000 0.436 59 A N -0.275 122.490 122.820 -0.091 0.000 1.883 59 A HA -0.309 4.011 4.320 0.000 0.000 0.217 59 A C 2.457 179.990 177.584 -0.084 0.000 1.186 59 A CA 2.216 54.216 52.037 -0.061 0.000 0.624 59 A CB -0.709 18.271 19.000 -0.034 0.000 0.822 59 A HN 0.511 nan 8.150 nan 0.000 0.444 60 K N -0.910 119.400 120.400 -0.151 0.000 2.032 60 K HA -0.139 4.181 4.320 0.000 0.000 0.209 60 K C 2.026 178.521 176.600 -0.175 0.000 1.048 60 K CA 1.571 57.735 56.287 -0.205 0.000 0.927 60 K CB -0.572 31.783 32.500 -0.241 0.000 0.712 60 K HN 0.407 nan 8.250 nan 0.000 0.441 61 G N 0.780 109.472 108.800 -0.181 0.000 2.443 61 G HA2 -0.185 3.775 3.960 0.000 0.000 0.219 61 G HA3 -0.185 3.775 3.960 0.000 0.000 0.219 61 G C 1.439 176.331 174.900 -0.013 0.000 1.131 61 G CA 0.511 45.536 45.100 -0.124 0.000 0.775 61 G HN 0.211 nan 8.290 nan 0.000 0.547 62 L N 0.193 121.429 121.223 0.022 0.000 2.156 62 L HA 0.054 4.394 4.340 0.000 0.000 0.208 62 L C 1.981 178.998 176.870 0.244 0.000 1.095 62 L CA 0.666 55.599 54.840 0.154 0.000 0.770 62 L CB -0.092 42.014 42.059 0.078 0.000 0.914 62 L HN 0.123 nan 8.230 nan 0.000 0.439 63 N N -1.222 117.543 118.700 0.109 0.000 2.236 63 N HA 0.025 4.765 4.740 0.000 0.000 0.196 63 N C 0.144 175.626 175.510 -0.048 0.000 1.114 63 N CA -0.013 53.073 53.050 0.061 0.000 0.859 63 N CB 0.084 38.591 38.487 0.033 0.000 0.982 63 N HN 0.184 nan 8.380 nan 0.000 0.493 64 C N 2.015 121.276 119.300 -0.065 0.000 2.538 64 C HA -0.003 4.457 4.460 0.000 0.000 0.408 64 C C 1.877 176.835 174.990 -0.054 0.000 1.421 64 C CA -0.063 58.902 59.018 -0.088 0.000 1.642 64 C CB -0.413 27.276 27.740 -0.084 0.000 2.553 64 C HN 0.463 nan 8.230 nan 0.000 0.604 65 E N 1.765 121.928 120.200 -0.061 0.000 2.333 65 E HA -0.169 4.181 4.350 0.000 0.000 0.198 65 E C 1.989 178.571 176.600 -0.029 0.000 1.007 65 E CA 1.704 58.082 56.400 -0.037 0.000 0.845 65 E CB 0.071 29.750 29.700 -0.034 0.000 0.766 65 E HN 1.001 nan 8.360 nan 0.000 0.507 66 T N -2.414 112.120 114.554 -0.034 0.000 3.043 66 T HA 0.227 4.578 4.350 0.000 0.000 0.263 66 T C 0.857 175.547 174.700 -0.015 0.000 1.094 66 T CA 0.367 62.452 62.100 -0.025 0.000 1.127 66 T CB 0.541 69.392 68.868 -0.029 0.000 0.905 66 T HN 0.222 nan 8.240 nan 0.000 0.490 67 G N 0.471 109.264 108.800 -0.013 0.000 2.339 67 G HA2 0.250 4.211 3.960 0.000 0.000 0.381 67 G HA3 0.250 4.211 3.960 0.000 0.000 0.381 67 G C -1.143 173.768 174.900 0.020 0.000 1.400 67 G CA -0.961 44.141 45.100 0.003 0.000 1.002 67 G HN 0.412 nan 8.290 nan 0.000 0.633 68 I N 1.267 121.868 120.570 0.052 0.000 2.668 68 I HA 0.406 4.576 4.170 0.000 0.000 0.285 68 I C 0.925 177.077 176.117 0.057 0.000 1.168 68 I CA 0.938 62.290 61.300 0.087 0.000 1.424 68 I CB 0.981 39.068 38.000 0.145 0.000 1.377 68 I HN 0.648 nan 8.210 nan 0.000 0.560 69 T N 3.748 118.326 114.554 0.040 0.000 2.853 69 T HA 0.538 4.888 4.350 0.000 0.000 0.311 69 T C 0.334 175.050 174.700 0.026 0.000 1.307 69 T CA -0.046 62.072 62.100 0.029 0.000 1.019 69 T CB 1.642 70.508 68.868 -0.004 0.000 1.264 69 T HN 0.560 nan 8.240 nan 0.000 0.497 70 A N 1.518 124.381 122.820 0.071 0.000 2.178 70 A HA 0.306 4.626 4.320 0.000 0.000 0.211 70 A C 1.073 178.622 177.584 -0.058 0.000 1.157 70 A CA 0.628 52.751 52.037 0.144 0.000 0.780 70 A CB -0.063 19.105 19.000 0.280 0.000 0.828 70 A HN 0.729 nan 8.150 nan 0.000 0.476 71 T N 2.472 116.989 114.554 -0.062 0.000 3.390 71 T HA 0.359 4.709 4.350 0.000 0.000 0.315 71 T C -2.828 171.801 174.700 -0.119 0.000 1.799 71 T CA -1.127 60.914 62.100 -0.097 0.000 1.553 71 T CB 0.453 69.296 68.868 -0.042 0.000 1.002 71 T HN 0.090 nan 8.240 nan 0.000 0.715 72 P HA -0.023 nan 4.420 nan 0.000 0.261 72 P C 1.438 178.659 177.300 -0.132 0.000 1.173 72 P CA -0.196 62.806 63.100 -0.162 0.000 0.760 72 P CB 0.259 31.826 31.700 -0.222 0.000 0.783 73 C N 2.232 121.468 119.300 -0.106 0.000 2.403 73 C HA -0.013 4.447 4.460 0.000 0.000 0.279 73 C C 2.049 176.979 174.990 -0.100 0.000 1.269 73 C CA 0.980 59.944 59.018 -0.089 0.000 1.774 73 C CB -1.881 25.815 27.740 -0.074 0.000 1.993 73 C HN 0.793 nan 8.230 nan 0.000 0.496 74 G N -0.075 108.654 108.800 -0.119 0.000 2.184 74 G HA2 -0.274 3.686 3.960 0.000 0.000 0.264 74 G HA3 -0.274 3.686 3.960 0.000 0.000 0.264 74 G C 0.808 175.645 174.900 -0.105 0.000 0.975 74 G CA 1.034 46.061 45.100 -0.122 0.000 0.642 74 G HN 1.743 nan 8.290 nan 0.000 0.536 75 V N -2.043 117.816 119.914 -0.091 0.000 3.502 75 V HA 0.386 4.506 4.120 0.000 0.000 0.288 75 V C 1.786 177.838 176.094 -0.070 0.000 1.461 75 V CA 0.373 62.628 62.300 -0.076 0.000 1.029 75 V CB -1.026 30.759 31.823 -0.063 0.000 0.843 75 V HN 1.268 nan 8.190 nan 0.000 0.438 76 C N -0.062 119.190 119.300 -0.079 0.000 2.560 76 C HA 0.420 4.880 4.460 0.000 0.000 0.334 76 C C 1.774 176.718 174.990 -0.076 0.000 1.404 76 C CA 0.332 59.308 59.018 -0.069 0.000 2.410 76 C CB 0.614 28.312 27.740 -0.071 0.000 2.268 76 C HN 0.482 nan 8.230 nan 0.000 0.673 77 D N 0.727 121.095 120.400 -0.054 0.000 2.097 77 D HA -0.114 4.526 4.640 0.000 0.000 0.197 77 D C 1.888 178.139 176.300 -0.081 0.000 0.984 77 D CA 1.560 55.539 54.000 -0.035 0.000 0.826 77 D CB -0.334 40.474 40.800 0.014 0.000 0.973 77 D HN 0.603 nan 8.370 nan 0.000 0.460 78 N N 0.648 119.252 118.700 -0.160 0.000 2.043 78 N HA -0.128 4.612 4.740 0.000 0.000 0.193 78 N C 2.131 177.322 175.510 -0.532 0.000 1.037 78 N CA 0.677 53.418 53.050 -0.514 0.000 0.851 78 N CB -0.943 37.229 38.487 -0.525 0.000 1.027 78 N HN 0.224 nan 8.380 nan 0.000 0.422 79 C N 0.867 119.975 119.300 -0.321 0.000 2.413 79 C HA -0.074 4.386 4.460 0.000 0.000 0.278 79 C C 2.816 177.685 174.990 -0.201 0.000 1.224 79 C CA 0.482 59.346 59.018 -0.257 0.000 1.732 79 C CB -0.997 26.633 27.740 -0.185 0.000 2.050 79 C HN 0.467 nan 8.230 nan 0.000 0.463 80 R N 0.454 120.867 120.500 -0.146 0.000 2.091 80 R HA -0.161 4.179 4.340 0.000 0.000 0.238 80 R C 2.086 178.340 176.300 -0.077 0.000 1.136 80 R CA 1.712 57.753 56.100 -0.098 0.000 0.959 80 R CB -0.284 29.975 30.300 -0.069 0.000 0.856 80 R HN 0.582 nan 8.270 nan 0.000 0.437 81 E N -0.053 120.105 120.200 -0.070 0.000 2.085 81 E HA -0.184 4.167 4.350 0.000 0.000 0.194 81 E C 1.751 178.356 176.600 0.008 0.000 0.994 81 E CA 1.469 57.880 56.400 0.019 0.000 0.801 81 E CB -0.008 29.800 29.700 0.180 0.000 0.743 81 E HN 0.336 nan 8.360 nan 0.000 0.453 82 I N 0.250 120.758 120.570 -0.104 0.000 2.252 82 I HA -0.193 3.977 4.170 0.000 0.000 0.245 82 I C 2.243 178.319 176.117 -0.067 0.000 1.102 82 I CA 0.916 62.167 61.300 -0.081 0.000 1.385 82 I CB -0.055 37.830 38.000 -0.192 0.000 1.064 82 I HN 0.056 nan 8.210 nan 0.000 0.414 83 E N 0.880 121.026 120.200 -0.090 0.000 2.274 83 E HA -0.179 4.171 4.350 0.000 0.000 0.194 83 E C 1.916 178.485 176.600 -0.051 0.000 0.996 83 E CA 1.079 57.433 56.400 -0.078 0.000 0.840 83 E CB 0.014 29.658 29.700 -0.093 0.000 0.772 83 E HN 0.433 nan 8.360 nan 0.000 0.491 84 Q N -1.061 118.717 119.800 -0.037 0.000 2.403 84 Q HA 0.156 4.496 4.340 0.000 0.000 0.203 84 Q C 0.345 176.340 176.000 -0.008 0.000 0.932 84 Q CA 0.366 56.156 55.803 -0.022 0.000 0.945 84 Q CB 0.550 29.279 28.738 -0.016 0.000 1.045 84 Q HN 0.352 nan 8.270 nan 0.000 0.511 85 G N 2.829 111.626 108.800 -0.005 0.000 2.298 85 G HA2 -0.294 3.666 3.960 0.000 0.000 0.287 85 G HA3 -0.294 3.666 3.960 0.000 0.000 0.287 85 G C 0.003 174.917 174.900 0.022 0.000 1.075 85 G CA 0.525 45.629 45.100 0.006 0.000 0.960 85 G HN 0.454 nan 8.290 nan 0.000 0.502 86 R N -1.456 119.074 120.500 0.051 0.000 2.485 86 R HA 0.275 4.615 4.340 0.000 0.000 0.235 86 R C -0.837 175.530 176.300 0.112 0.000 1.306 86 R CA -0.961 55.170 56.100 0.053 0.000 1.397 86 R CB -0.289 30.028 30.300 0.028 0.000 1.416 86 R HN 0.397 nan 8.270 nan 0.000 0.781 87 F N 2.370 122.289 119.950 -0.051 0.000 2.335 87 F HA 0.256 4.783 4.527 0.000 0.000 0.365 87 F C 1.486 177.249 175.800 -0.063 0.000 1.122 87 F CA -1.014 56.954 58.000 -0.053 0.000 1.151 87 F CB 0.878 39.845 39.000 -0.055 0.000 1.282 87 F HN 0.009 nan 8.300 nan 0.000 0.513 88 V N 3.618 123.267 119.914 -0.441 0.000 2.277 88 V HA -0.473 3.647 4.120 0.000 0.000 0.256 88 V C 1.671 177.462 176.094 -0.504 0.000 1.069 88 V CA 2.588 64.628 62.300 -0.434 0.000 1.096 88 V CB -0.545 31.015 31.823 -0.437 0.000 0.741 88 V HN 0.643 nan 8.190 nan 0.000 0.470 89 D N -0.066 119.827 120.400 -0.844 0.000 2.390 89 D HA 0.055 4.695 4.640 0.000 0.000 0.235 89 D C 0.441 176.562 176.300 -0.299 0.000 1.040 89 D CA 0.357 54.016 54.000 -0.569 0.000 0.923 89 D CB -0.018 40.466 40.800 -0.526 0.000 0.886 89 D HN 0.361 nan 8.370 nan 0.000 0.532 90 L N 1.339 122.449 121.223 -0.189 0.000 2.356 90 L HA 0.322 4.663 4.340 0.000 0.000 0.264 90 L C -0.690 176.096 176.870 -0.140 0.000 1.029 90 L CA -0.469 54.351 54.840 -0.032 0.000 0.897 90 L CB 0.576 42.743 42.059 0.179 0.000 1.256 90 L HN -0.187 nan 8.230 nan 0.000 0.444 91 I N 3.885 124.277 120.570 -0.296 0.000 2.322 91 I HA 0.202 4.372 4.170 0.000 0.000 0.292 91 I C 0.208 176.281 176.117 -0.074 0.000 1.060 91 I CA -0.143 61.000 61.300 -0.261 0.000 1.309 91 I CB 0.549 38.217 38.000 -0.554 0.000 1.415 91 I HN 0.551 nan 8.210 nan 0.000 0.492 92 E N 7.176 127.366 120.200 -0.016 0.000 2.200 92 E HA 0.536 4.886 4.350 0.000 0.000 0.283 92 E C -0.756 175.877 176.600 0.054 0.000 1.015 92 E CA -0.405 56.014 56.400 0.031 0.000 0.819 92 E CB 1.825 31.534 29.700 0.015 0.000 1.081 92 E HN 0.477 nan 8.360 nan 0.000 0.397 93 I N 2.548 123.167 120.570 0.081 0.000 2.466 93 I HA 0.156 4.326 4.170 0.000 0.000 0.289 93 I C -0.800 175.340 176.117 0.039 0.000 1.026 93 I CA -0.795 60.545 61.300 0.067 0.000 1.078 93 I CB 1.871 39.930 38.000 0.097 0.000 1.249 93 I HN 0.406 nan 8.210 nan 0.000 0.429 94 D N 4.921 125.331 120.400 0.017 0.000 2.412 94 D HA 0.438 5.079 4.640 0.000 0.000 0.224 94 D C 0.717 177.004 176.300 -0.022 0.000 1.093 94 D CA -0.245 53.757 54.000 0.002 0.000 0.850 94 D CB 1.839 42.641 40.800 0.003 0.000 1.046 94 D HN 0.610 nan 8.370 nan 0.000 0.507 95 A N 3.338 126.130 122.820 -0.046 0.000 2.167 95 A HA 0.204 4.524 4.320 0.000 0.000 0.214 95 A C 1.807 179.330 177.584 -0.101 0.000 1.151 95 A CA 1.061 53.043 52.037 -0.092 0.000 0.735 95 A CB -0.094 18.818 19.000 -0.146 0.000 0.802 95 A HN 0.576 nan 8.150 nan 0.000 0.467 96 A N -0.947 121.827 122.820 -0.076 0.000 2.195 96 A HA 0.322 4.642 4.320 0.000 0.000 0.210 96 A C 1.334 178.896 177.584 -0.038 0.000 1.165 96 A CA 0.684 52.679 52.037 -0.069 0.000 0.806 96 A CB -0.253 18.718 19.000 -0.047 0.000 0.847 96 A HN 0.372 nan 8.150 nan 0.000 0.482 97 S N -0.345 115.338 115.700 -0.028 0.000 2.465 97 S HA 0.328 4.798 4.470 0.000 0.000 0.279 97 S C 1.115 175.705 174.600 -0.017 0.000 1.201 97 S CA -0.551 57.640 58.200 -0.016 0.000 1.053 97 S CB 0.419 63.614 63.200 -0.008 0.000 0.953 97 S HN 0.506 nan 8.310 nan 0.000 0.488 98 R N 1.781 122.274 120.500 -0.011 0.000 2.062 98 R HA -0.043 4.297 4.340 0.000 0.000 0.229 98 R C 2.347 178.644 176.300 -0.004 0.000 1.128 98 R CA 1.789 57.884 56.100 -0.008 0.000 0.960 98 R CB -0.642 29.655 30.300 -0.004 0.000 0.855 98 R HN 0.840 nan 8.270 nan 0.000 0.432 99 T N -0.972 113.581 114.554 -0.002 0.000 3.155 99 T HA -0.029 4.322 4.350 0.000 0.000 0.264 99 T C 1.337 176.037 174.700 0.000 0.000 1.160 99 T CA 0.920 63.020 62.100 0.001 0.000 1.075 99 T CB 0.004 68.873 68.868 0.002 0.000 0.921 99 T HN 0.162 nan 8.240 nan 0.000 0.533 100 K N 0.194 120.592 120.400 -0.003 0.000 2.373 100 K HA 0.271 4.591 4.320 0.000 0.000 0.200 100 K C 1.674 178.270 176.600 -0.007 0.000 1.054 100 K CA 0.056 56.341 56.287 -0.003 0.000 1.065 100 K CB 0.508 33.006 32.500 -0.004 0.000 0.886 100 K HN 0.204 nan 8.250 nan 0.000 0.546 101 V N 2.084 121.992 119.914 -0.010 0.000 2.944 101 V HA -0.251 3.869 4.120 0.000 0.000 0.265 101 V C 1.954 178.044 176.094 -0.008 0.000 1.125 101 V CA 1.705 63.996 62.300 -0.015 0.000 1.145 101 V CB -0.609 31.209 31.823 -0.009 0.000 0.725 101 V HN 0.350 nan 8.190 nan 0.000 0.510 102 E N 0.607 120.806 120.200 -0.001 0.000 2.002 102 E HA -0.199 4.151 4.350 0.000 0.000 0.196 102 E C 1.889 178.491 176.600 0.002 0.000 0.974 102 E CA 1.452 57.855 56.400 0.005 0.000 0.853 102 E CB -0.211 29.493 29.700 0.007 0.000 0.808 102 E HN 0.680 nan 8.360 nan 0.000 0.492 103 D N -0.063 120.340 120.400 0.005 0.000 2.218 103 D HA -0.221 4.420 4.640 0.000 0.000 0.194 103 D C 1.800 178.105 176.300 0.008 0.000 1.007 103 D CA 1.891 55.897 54.000 0.009 0.000 0.879 103 D CB -0.469 40.337 40.800 0.010 0.000 0.918 103 D HN 0.138 nan 8.370 nan 0.000 0.449 104 T N -0.190 114.362 114.554 -0.004 0.000 2.674 104 T HA -0.166 4.184 4.350 0.000 0.000 0.265 104 T C 1.847 176.521 174.700 -0.044 0.000 1.039 104 T CA 1.180 63.269 62.100 -0.017 0.000 1.150 104 T CB -0.162 68.685 68.868 -0.035 0.000 0.864 104 T HN 0.135 nan 8.240 nan 0.000 0.427 105 R N 0.693 121.158 120.500 -0.058 0.000 2.073 105 R HA -0.140 4.200 4.340 0.000 0.000 0.234 105 R C 2.066 178.318 176.300 -0.080 0.000 1.134 105 R CA 1.885 57.922 56.100 -0.106 0.000 0.952 105 R CB -0.314 29.939 30.300 -0.079 0.000 0.850 105 R HN 0.320 nan 8.270 nan 0.000 0.433 106 D N 0.545 120.929 120.400 -0.026 0.000 2.104 106 D HA -0.191 4.449 4.640 0.000 0.000 0.194 106 D C 1.923 178.226 176.300 0.004 0.000 0.994 106 D CA 0.877 54.876 54.000 -0.002 0.000 0.830 106 D CB -0.240 40.569 40.800 0.014 0.000 0.959 106 D HN 0.136 nan 8.370 nan 0.000 0.452 107 L N 0.265 121.500 121.223 0.020 0.000 2.012 107 L HA -0.134 4.206 4.340 0.000 0.000 0.210 107 L C 2.226 179.090 176.870 -0.010 0.000 1.073 107 L CA 1.028 55.909 54.840 0.068 0.000 0.748 107 L CB -1.026 41.116 42.059 0.139 0.000 0.891 107 L HN 0.149 nan 8.230 nan 0.000 0.431 108 L N -0.511 120.668 121.223 -0.075 0.000 2.362 108 L HA -0.131 4.209 4.340 0.000 0.000 0.219 108 L C 1.690 178.483 176.870 -0.129 0.000 1.134 108 L CA 1.371 56.118 54.840 -0.155 0.000 0.807 108 L CB -0.891 41.063 42.059 -0.175 0.000 0.927 108 L HN 0.269 nan 8.230 nan 0.000 0.447 109 D N -1.372 118.980 120.400 -0.080 0.000 2.369 109 D HA 0.031 4.671 4.640 0.000 0.000 0.211 109 D C 0.704 177.008 176.300 0.007 0.000 1.077 109 D CA 0.152 54.131 54.000 -0.036 0.000 0.842 109 D CB 0.314 41.102 40.800 -0.019 0.000 0.947 109 D HN 0.376 nan 8.370 nan 0.000 0.509 110 N N 1.099 119.799 118.700 -0.000 0.000 2.918 110 N HA 0.036 4.777 4.740 0.000 0.000 0.270 110 N C -0.757 174.756 175.510 0.006 0.000 1.536 110 N CA -0.232 52.839 53.050 0.035 0.000 0.877 110 N CB 0.963 39.483 38.487 0.054 0.000 1.190 110 N HN -0.317 nan 8.380 nan 0.000 0.492 111 V N 3.151 123.002 119.914 -0.105 0.000 2.242 111 V HA 0.003 4.123 4.120 0.000 0.000 0.242 111 V C 0.815 176.699 176.094 -0.349 0.000 1.240 111 V CA -0.015 62.102 62.300 -0.304 0.000 1.211 111 V CB -0.366 31.104 31.823 -0.589 0.000 1.338 111 V HN 0.534 nan 8.190 nan 0.000 0.499 112 Q N 3.568 123.367 119.800 -0.000 0.000 2.477 112 Q HA -0.097 4.243 4.340 0.000 0.000 0.276 112 Q C 0.431 176.448 176.000 0.028 0.000 1.317 112 Q CA 0.322 56.156 55.803 0.051 0.000 0.963 112 Q CB -0.203 28.565 28.738 0.050 0.000 1.451 112 Q HN 0.754 nan 8.270 nan 0.000 0.492 113 Y N 0.746 121.107 120.300 0.103 0.000 2.569 113 Y HA -0.097 4.453 4.550 0.000 0.000 0.293 113 Y C 1.023 176.971 175.900 0.080 0.000 1.144 113 Y CA 0.641 58.804 58.100 0.105 0.000 1.321 113 Y CB 0.495 39.004 38.460 0.082 0.000 0.982 113 Y HN 0.521 nan 8.280 nan 0.000 0.558 114 A N -0.393 122.514 122.820 0.145 0.000 2.476 114 A HA 0.523 4.843 4.320 0.000 0.000 0.280 114 A C -2.463 175.113 177.584 -0.014 0.000 1.081 114 A CA -1.604 50.439 52.037 0.010 0.000 0.753 114 A CB 0.431 19.377 19.000 -0.089 0.000 1.248 114 A HN -0.102 nan 8.150 nan 0.000 0.424 115 P HA 0.107 nan 4.420 nan 0.000 0.274 115 P C 0.721 177.989 177.300 -0.054 0.000 1.224 115 P CA 0.981 64.071 63.100 -0.017 0.000 0.803 115 P CB 0.565 32.293 31.700 0.047 0.000 0.876 116 A N 0.498 123.265 122.820 -0.089 0.000 2.589 116 A HA 0.290 4.610 4.320 0.000 0.000 0.283 116 A C 0.972 178.506 177.584 -0.084 0.000 1.187 116 A CA 0.057 52.038 52.037 -0.093 0.000 0.957 116 A CB -0.020 18.903 19.000 -0.127 0.000 1.175 116 A HN 0.383 nan 8.150 nan 0.000 0.532 117 R N -1.571 118.905 120.500 -0.041 0.000 5.383 117 R HA 0.040 4.380 4.340 0.000 0.000 0.041 117 R C 1.053 177.428 176.300 0.124 0.000 0.786 117 R CA 0.462 56.588 56.100 0.044 0.000 1.796 117 R CB -0.917 29.423 30.300 0.066 0.000 1.039 117 R HN 0.430 nan 8.270 nan 0.000 0.437 118 G N 2.098 111.067 108.800 0.281 0.000 2.771 118 G HA2 0.019 3.979 3.960 0.000 0.000 0.242 118 G HA3 0.019 3.979 3.960 0.000 0.000 0.242 118 G C 0.708 175.677 174.900 0.114 0.000 1.233 118 G CA 0.291 45.556 45.100 0.275 0.000 0.858 118 G HN 0.441 nan 8.290 nan 0.000 0.591 119 R N -0.854 119.640 120.500 -0.010 0.000 2.335 119 R HA 0.216 4.556 4.340 0.000 0.000 0.223 119 R C -0.887 175.159 176.300 -0.424 0.000 0.940 119 R CA 0.096 56.062 56.100 -0.224 0.000 1.086 119 R CB -0.031 29.998 30.300 -0.450 0.000 1.073 119 R HN 0.196 nan 8.270 nan 0.000 0.504 120 F N 0.678 120.711 119.950 0.138 0.000 2.588 120 F HA 0.313 4.840 4.527 0.000 0.000 0.318 120 F C -0.378 175.471 175.800 0.081 0.000 1.155 120 F CA -1.493 56.571 58.000 0.106 0.000 0.967 120 F CB 1.889 40.930 39.000 0.068 0.000 1.236 120 F HN -0.230 nan 8.300 nan 0.000 0.455 121 K N 2.116 122.662 120.400 0.243 0.000 2.276 121 K HA 0.707 5.027 4.320 0.000 0.000 0.283 121 K C -1.312 175.272 176.600 -0.027 0.000 1.044 121 K CA -0.145 56.161 56.287 0.031 0.000 0.944 121 K CB 0.922 33.412 32.500 -0.016 0.000 1.012 121 K HN 0.428 nan 8.250 nan 0.000 0.472 122 V N 5.911 125.742 119.914 -0.138 0.000 2.483 122 V HA 0.324 4.444 4.120 0.000 0.000 0.297 122 V C -1.196 174.738 176.094 -0.267 0.000 1.027 122 V CA -0.847 61.374 62.300 -0.131 0.000 0.855 122 V CB 0.906 32.729 31.823 -0.000 0.000 0.995 122 V HN 0.617 nan 8.190 nan 0.000 0.424 123 Y N 4.824 125.002 120.300 -0.203 0.000 2.328 123 Y HA 0.612 5.162 4.550 0.000 0.000 0.337 123 Y C -0.080 175.841 175.900 0.034 0.000 1.008 123 Y CA -0.698 57.339 58.100 -0.106 0.000 1.129 123 Y CB 1.798 40.157 38.460 -0.168 0.000 1.185 123 Y HN 0.515 nan 8.280 nan 0.000 0.476 124 L N 6.368 127.702 121.223 0.185 0.000 2.356 124 L HA 0.527 4.867 4.340 0.000 0.000 0.264 124 L C -1.138 175.833 176.870 0.169 0.000 1.029 124 L CA -0.700 54.238 54.840 0.163 0.000 0.897 124 L CB -0.107 41.999 42.059 0.078 0.000 1.256 124 L HN 0.481 nan 8.230 nan 0.000 0.444 125 I N 3.474 124.167 120.570 0.205 0.000 2.301 125 I HA 0.233 4.403 4.170 0.000 0.000 0.292 125 I C -0.089 176.094 176.117 0.109 0.000 1.046 125 I CA -0.478 60.906 61.300 0.140 0.000 1.282 125 I CB 0.914 38.984 38.000 0.117 0.000 1.409 125 I HN 0.506 nan 8.210 nan 0.000 0.484 126 D N 6.249 126.695 120.400 0.076 0.000 2.255 126 D HA 0.077 4.717 4.640 0.000 0.000 0.249 126 D C 0.293 176.627 176.300 0.057 0.000 1.078 126 D CA 0.264 54.309 54.000 0.075 0.000 0.896 126 D CB 0.785 41.618 40.800 0.055 0.000 1.194 126 D HN 0.378 nan 8.370 nan 0.000 0.429 127 E N 1.736 122.002 120.200 0.110 0.000 2.297 127 E HA -0.176 4.175 4.350 0.000 0.000 0.228 127 E C 1.064 177.659 176.600 -0.008 0.000 1.213 127 E CA 0.257 56.734 56.400 0.128 0.000 0.712 127 E CB -1.559 28.154 29.700 0.022 0.000 1.202 127 E HN 0.378 nan 8.360 nan 0.000 0.376 128 V N 1.297 121.258 119.914 0.079 0.000 2.546 128 V HA -0.307 3.813 4.120 0.000 0.000 0.254 128 V C 2.391 178.395 176.094 -0.150 0.000 1.076 128 V CA 2.601 64.864 62.300 -0.062 0.000 1.087 128 V CB -0.451 31.369 31.823 -0.004 0.000 0.674 128 V HN 0.650 nan 8.190 nan 0.000 0.470 129 H N -1.742 117.324 119.070 -0.006 0.000 2.561 129 H HA -0.043 4.513 4.556 0.000 0.000 0.278 129 H C 1.694 177.067 175.328 0.076 0.000 1.014 129 H CA 1.069 57.190 56.048 0.122 0.000 1.211 129 H CB -0.428 29.419 29.762 0.142 0.000 1.365 129 H HN 0.399 nan 8.280 nan 0.000 0.594 130 M N 0.955 120.252 119.600 -0.506 0.000 2.502 130 M HA 0.205 4.685 4.480 0.000 0.000 0.243 130 M C 0.895 177.072 176.300 -0.206 0.000 1.130 130 M CA -0.356 54.732 55.300 -0.354 0.000 1.055 130 M CB -0.329 32.043 32.600 -0.381 0.000 1.457 130 M HN 0.117 nan 8.290 nan 0.000 0.488 131 L N 0.450 121.496 121.223 -0.295 0.000 2.503 131 L HA -0.073 4.267 4.340 0.000 0.000 0.287 131 L C 1.150 177.951 176.870 -0.115 0.000 1.252 131 L CA 0.069 54.734 54.840 -0.291 0.000 0.835 131 L CB -0.013 41.687 42.059 -0.598 0.000 1.099 131 L HN 0.094 nan 8.230 nan 0.000 0.516 132 S N 0.693 116.349 115.700 -0.074 0.000 2.566 132 S HA -0.004 4.467 4.470 0.000 0.000 0.280 132 S C 1.309 175.974 174.600 0.108 0.000 1.343 132 S CA -0.271 57.944 58.200 0.025 0.000 1.036 132 S CB 0.631 63.850 63.200 0.031 0.000 0.866 132 S HN 0.536 nan 8.310 nan 0.000 0.526 133 R N 0.914 121.500 120.500 0.144 0.000 2.152 133 R HA -0.120 4.220 4.340 0.000 0.000 0.232 133 R C 2.078 178.501 176.300 0.205 0.000 1.117 133 R CA 1.553 57.758 56.100 0.174 0.000 0.981 133 R CB -0.348 30.019 30.300 0.112 0.000 0.870 133 R HN 0.834 nan 8.270 nan 0.000 0.451 134 H N -0.839 118.266 119.070 0.058 0.000 2.261 134 H HA -0.024 4.532 4.556 0.000 0.000 0.301 134 H C 1.782 177.135 175.328 0.042 0.000 1.067 134 H CA 1.527 57.598 56.048 0.039 0.000 1.297 134 H CB 0.107 29.881 29.762 0.019 0.000 1.377 134 H HN 0.059 nan 8.280 nan 0.000 0.492 135 S N -0.061 115.593 115.700 -0.077 0.000 2.465 135 S HA -0.144 4.326 4.470 0.000 0.000 0.241 135 S C 1.635 176.184 174.600 -0.084 0.000 1.000 135 S CA 0.862 58.939 58.200 -0.205 0.000 0.964 135 S CB -0.381 62.683 63.200 -0.226 0.000 0.763 135 S HN 0.391 nan 8.310 nan 0.000 0.512 136 F N 1.320 121.236 119.950 -0.057 0.000 2.416 136 F HA 0.101 4.628 4.527 0.000 0.000 0.296 136 F C 2.252 178.017 175.800 -0.058 0.000 1.099 136 F CA 0.346 58.312 58.000 -0.058 0.000 1.427 136 F CB 0.128 39.111 39.000 -0.029 0.000 1.079 136 F HN 0.206 nan 8.300 nan 0.000 0.536 137 N N 0.053 118.869 118.700 0.193 0.000 2.422 137 N HA -0.007 4.733 4.740 0.000 0.000 0.181 137 N C 1.700 177.243 175.510 0.056 0.000 1.080 137 N CA 0.618 53.727 53.050 0.099 0.000 0.893 137 N CB 0.235 38.768 38.487 0.078 0.000 0.973 137 N HN 0.238 nan 8.380 nan 0.000 0.456 138 A N 0.844 123.682 122.820 0.030 0.000 1.968 138 A HA -0.007 4.313 4.320 0.000 0.000 0.217 138 A C 2.131 179.662 177.584 -0.088 0.000 1.169 138 A CA 0.519 52.538 52.037 -0.031 0.000 0.638 138 A CB -0.256 18.685 19.000 -0.099 0.000 0.812 138 A HN 0.250 nan 8.150 nan 0.000 0.446 139 L N -0.770 120.381 121.223 -0.121 0.000 2.084 139 L HA 0.043 4.383 4.340 0.000 0.000 0.202 139 L C 2.476 179.223 176.870 -0.204 0.000 1.074 139 L CA 1.254 55.928 54.840 -0.277 0.000 0.757 139 L CB -0.241 41.629 42.059 -0.315 0.000 0.918 139 L HN 0.536 nan 8.230 nan 0.000 0.444 140 L N -0.006 121.188 121.223 -0.047 0.000 2.043 140 L HA -0.294 4.046 4.340 0.000 0.000 0.212 140 L C 2.464 179.312 176.870 -0.038 0.000 1.075 140 L CA 1.644 56.466 54.840 -0.030 0.000 0.752 140 L CB -0.218 41.845 42.059 0.006 0.000 0.891 140 L HN 0.186 nan 8.230 nan 0.000 0.432 141 K N -0.406 119.982 120.400 -0.021 0.000 2.148 141 K HA -0.100 4.220 4.320 0.000 0.000 0.204 141 K C 1.872 178.474 176.600 0.004 0.000 1.050 141 K CA 1.801 58.087 56.287 -0.001 0.000 0.942 141 K CB -0.358 32.153 32.500 0.018 0.000 0.724 141 K HN 0.303 nan 8.250 nan 0.000 0.446 142 T N 0.403 114.942 114.554 -0.025 0.000 3.072 142 T HA 0.060 4.410 4.350 0.000 0.000 0.266 142 T C 1.255 175.962 174.700 0.012 0.000 1.127 142 T CA 0.691 62.800 62.100 0.015 0.000 1.107 142 T CB 0.038 68.890 68.868 -0.026 0.000 0.910 142 T HN 0.087 nan 8.240 nan 0.000 0.513 143 L N -0.343 120.848 121.223 -0.054 0.000 2.408 143 L HA 0.262 4.602 4.340 0.000 0.000 0.215 143 L C 2.480 179.341 176.870 -0.015 0.000 1.081 143 L CA 0.476 55.297 54.840 -0.031 0.000 0.840 143 L CB -0.176 41.841 42.059 -0.070 0.000 1.002 143 L HN 0.140 nan 8.230 nan 0.000 0.468 144 E N 0.882 121.074 120.200 -0.014 0.000 2.051 144 E HA -0.185 4.165 4.350 0.000 0.000 0.192 144 E C 0.451 177.042 176.600 -0.015 0.000 0.991 144 E CA 1.100 57.494 56.400 -0.011 0.000 0.799 144 E CB 0.243 29.939 29.700 -0.007 0.000 0.748 144 E HN 0.295 nan 8.360 nan 0.000 0.449 145 E N 0.649 120.846 120.200 -0.004 0.000 2.561 145 E HA 0.158 4.508 4.350 0.000 0.000 0.225 145 E C -2.571 174.025 176.600 -0.006 0.000 1.035 145 E CA -2.053 54.343 56.400 -0.006 0.000 0.904 145 E CB 1.168 30.875 29.700 0.011 0.000 1.291 145 E HN -0.036 nan 8.360 nan 0.000 0.444 146 P HA -0.076 nan 4.420 nan 0.000 0.253 146 P C -2.314 174.929 177.300 -0.094 0.000 1.159 146 P CA -0.389 62.599 63.100 -0.185 0.000 0.779 146 P CB -0.068 31.314 31.700 -0.530 0.000 0.745 147 P HA -0.009 nan 4.420 nan 0.000 0.271 147 P C 0.948 178.367 177.300 0.199 0.000 1.238 147 P CA 0.089 63.327 63.100 0.230 0.000 0.794 147 P CB 0.734 32.633 31.700 0.332 0.000 0.959 148 E N -0.506 119.864 120.200 0.282 0.000 2.152 148 E HA -0.053 4.297 4.350 0.000 0.000 0.195 148 E C 1.056 177.839 176.600 0.305 0.000 0.934 148 E CA 0.190 56.760 56.400 0.284 0.000 0.869 148 E CB 0.014 29.867 29.700 0.256 0.000 0.842 148 E HN 0.490 nan 8.360 nan 0.000 0.472 149 H N -0.010 119.227 119.070 0.280 0.000 2.533 149 H HA 0.165 4.721 4.556 0.000 0.000 0.271 149 H C -0.269 175.258 175.328 0.331 0.000 1.000 149 H CA 0.045 56.269 56.048 0.293 0.000 1.149 149 H CB 0.712 30.577 29.762 0.172 0.000 1.375 149 H HN -0.039 nan 8.280 nan 0.000 0.582 150 V N 1.588 121.712 119.914 0.351 0.000 2.667 150 V HA 0.290 4.410 4.120 0.000 0.000 0.308 150 V C 0.061 176.234 176.094 0.132 0.000 1.048 150 V CA -0.775 61.639 62.300 0.191 0.000 0.928 150 V CB 2.463 34.340 31.823 0.090 0.000 1.004 150 V HN 0.064 nan 8.190 nan 0.000 0.444 151 K N 2.581 122.965 120.400 -0.028 0.000 2.468 151 K HA 0.571 4.891 4.320 0.000 0.000 0.252 151 K C -1.714 174.813 176.600 -0.123 0.000 0.932 151 K CA -0.358 55.929 56.287 -0.000 0.000 0.794 151 K CB 2.499 34.953 32.500 -0.076 0.000 1.241 151 K HN 0.453 nan 8.250 nan 0.000 0.428 152 F N 2.454 122.557 119.950 0.255 0.000 2.426 152 F HA 0.440 4.967 4.527 0.000 0.000 0.348 152 F C 0.092 176.069 175.800 0.295 0.000 1.124 152 F CA -0.717 57.432 58.000 0.248 0.000 1.008 152 F CB 1.141 40.247 39.000 0.176 0.000 1.139 152 F HN 0.112 nan 8.300 nan 0.000 0.452 153 L N 6.011 127.490 121.223 0.426 0.000 2.318 153 L HA 0.512 4.852 4.340 0.000 0.000 0.277 153 L C -0.858 176.250 176.870 0.397 0.000 1.008 153 L CA -0.493 54.608 54.840 0.435 0.000 0.846 153 L CB 1.002 43.252 42.059 0.319 0.000 1.220 153 L HN 0.459 nan 8.230 nan 0.000 0.423 154 L N 2.999 124.457 121.223 0.392 0.000 2.322 154 L HA 0.874 5.215 4.340 0.000 0.000 0.279 154 L C 0.147 177.212 176.870 0.324 0.000 1.036 154 L CA -0.529 54.485 54.840 0.290 0.000 0.807 154 L CB 1.804 43.982 42.059 0.199 0.000 1.226 154 L HN 0.647 nan 8.230 nan 0.000 0.433 155 A N 1.678 124.646 122.820 0.247 0.000 2.393 155 A HA 0.905 5.226 4.320 0.000 0.000 0.306 155 A C -0.621 177.078 177.584 0.192 0.000 1.050 155 A CA -0.406 51.775 52.037 0.240 0.000 0.724 155 A CB 1.745 20.859 19.000 0.190 0.000 1.248 155 A HN 0.663 nan 8.150 nan 0.000 0.424 156 T N 0.538 115.192 114.554 0.167 0.000 2.894 156 T HA 0.524 4.874 4.350 0.000 0.000 0.309 156 T C 0.744 175.475 174.700 0.052 0.000 1.208 156 T CA 0.195 62.375 62.100 0.133 0.000 1.016 156 T CB 1.663 70.573 68.868 0.069 0.000 1.192 156 T HN 0.914 nan 8.240 nan 0.000 0.491 157 T N -2.674 111.872 114.554 -0.013 0.000 3.054 157 T HA 0.270 4.621 4.350 0.000 0.000 0.255 157 T C 0.055 174.681 174.700 -0.123 0.000 1.035 157 T CA 0.036 62.124 62.100 -0.021 0.000 0.941 157 T CB 0.125 69.016 68.868 0.037 0.000 1.026 157 T HN 0.481 nan 8.240 nan 0.000 0.533 158 D N 1.174 121.383 120.400 -0.318 0.000 2.846 158 D HA 0.326 4.966 4.640 0.000 0.000 0.279 158 D C -2.275 173.874 176.300 -0.251 0.000 1.222 158 D CA -1.934 51.883 54.000 -0.304 0.000 0.769 158 D CB 1.460 42.017 40.800 -0.404 0.000 1.299 158 D HN -0.082 nan 8.370 nan 0.000 0.537 159 P HA -0.170 nan 4.420 nan 0.000 0.217 159 P C 1.291 178.577 177.300 -0.024 0.000 1.151 159 P CA 1.252 64.326 63.100 -0.043 0.000 0.849 159 P CB 0.304 31.999 31.700 -0.009 0.000 0.787 160 Q N -0.891 118.892 119.800 -0.029 0.000 2.439 160 Q HA -0.112 4.228 4.340 0.000 0.000 0.211 160 Q C 1.508 177.503 176.000 -0.009 0.000 0.978 160 Q CA 0.784 56.577 55.803 -0.017 0.000 0.897 160 Q CB -0.233 28.496 28.738 -0.016 0.000 0.956 160 Q HN 0.390 nan 8.270 nan 0.000 0.483 161 K N 0.241 120.640 120.400 -0.003 0.000 2.426 161 K HA 0.126 4.446 4.320 0.000 0.000 0.193 161 K C 0.582 177.235 176.600 0.089 0.000 1.028 161 K CA 0.200 56.519 56.287 0.052 0.000 1.047 161 K CB 0.330 32.890 32.500 0.100 0.000 0.821 161 K HN 0.204 nan 8.250 nan 0.000 0.513 162 L N 2.154 123.421 121.223 0.074 0.000 2.375 162 L HA 0.219 4.559 4.340 0.000 0.000 0.271 162 L C -2.108 174.715 176.870 -0.078 0.000 1.107 162 L CA -2.122 52.760 54.840 0.071 0.000 0.806 162 L CB 0.174 42.315 42.059 0.136 0.000 1.146 162 L HN -0.228 nan 8.230 nan 0.000 0.447 163 P HA -0.086 nan 4.420 nan 0.000 0.266 163 P C 0.700 177.922 177.300 -0.130 0.000 1.193 163 P CA 0.110 63.065 63.100 -0.242 0.000 0.770 163 P CB 0.799 32.256 31.700 -0.406 0.000 0.836 164 V N 2.898 122.750 119.914 -0.103 0.000 2.407 164 V HA -0.231 3.889 4.120 0.000 0.000 0.248 164 V C 2.266 178.317 176.094 -0.071 0.000 1.055 164 V CA 2.778 65.034 62.300 -0.072 0.000 1.049 164 V CB -0.970 30.817 31.823 -0.061 0.000 0.662 164 V HN 0.714 nan 8.190 nan 0.000 0.455 165 T N -0.428 114.075 114.554 -0.085 0.000 2.665 165 T HA -0.224 4.126 4.350 0.000 0.000 0.268 165 T C 1.708 176.372 174.700 -0.058 0.000 1.035 165 T CA 2.448 64.505 62.100 -0.071 0.000 1.151 165 T CB -0.296 68.521 68.868 -0.085 0.000 0.862 165 T HN 0.492 nan 8.240 nan 0.000 0.438 166 I N 0.039 120.569 120.570 -0.067 0.000 2.333 166 I HA -0.043 4.127 4.170 0.000 0.000 0.246 166 I C 2.307 178.404 176.117 -0.034 0.000 1.106 166 I CA 0.755 62.037 61.300 -0.030 0.000 1.411 166 I CB -0.168 37.843 38.000 0.017 0.000 1.082 166 I HN 0.265 nan 8.210 nan 0.000 0.420 167 L N 0.434 121.631 121.223 -0.045 0.000 2.043 167 L HA -0.236 4.104 4.340 0.000 0.000 0.212 167 L C 2.411 179.234 176.870 -0.079 0.000 1.075 167 L CA 1.858 56.663 54.840 -0.058 0.000 0.752 167 L CB -0.572 41.456 42.059 -0.051 0.000 0.891 167 L HN 0.355 nan 8.230 nan 0.000 0.432 168 S N -1.483 114.179 115.700 -0.064 0.000 2.701 168 S HA 0.072 4.542 4.470 0.000 0.000 0.220 168 S C 1.672 176.237 174.600 -0.057 0.000 0.954 168 S CA -0.151 58.010 58.200 -0.065 0.000 0.936 168 S CB 0.040 63.211 63.200 -0.048 0.000 0.777 168 S HN 0.284 nan 8.310 nan 0.000 0.518 169 R N 0.410 120.876 120.500 -0.056 0.000 2.164 169 R HA 0.368 4.708 4.340 0.000 0.000 0.198 169 R C 0.513 176.765 176.300 -0.080 0.000 1.028 169 R CA -0.007 56.084 56.100 -0.014 0.000 1.083 169 R CB -1.038 29.270 30.300 0.014 0.000 1.026 169 R HN 0.407 nan 8.270 nan 0.000 0.514 170 C N 2.137 121.340 119.300 -0.161 0.000 2.398 170 C HA 0.446 4.906 4.460 0.000 0.000 0.364 170 C C 0.463 175.165 174.990 -0.480 0.000 1.219 170 C CA -1.252 57.580 59.018 -0.310 0.000 2.312 170 C CB 0.532 28.165 27.740 -0.178 0.000 2.428 170 C HN 0.277 nan 8.230 nan 0.000 0.564 171 L N 3.044 123.842 121.223 -0.708 0.000 2.313 171 L HA 0.327 4.667 4.340 0.000 0.000 0.282 171 L C 0.054 176.463 176.870 -0.770 0.000 1.092 171 L CA 0.703 55.098 54.840 -0.740 0.000 0.831 171 L CB 0.099 41.670 42.059 -0.813 0.000 1.159 171 L HN 0.792 nan 8.230 nan 0.000 0.442 172 Q N 3.721 123.073 119.800 -0.747 0.000 2.235 172 Q HA 0.471 4.812 4.340 0.000 0.000 0.256 172 Q C -1.769 173.611 176.000 -1.033 0.000 0.951 172 Q CA -0.616 54.733 55.803 -0.757 0.000 0.890 172 Q CB 1.198 29.616 28.738 -0.534 0.000 1.279 172 Q HN 0.655 nan 8.270 nan 0.000 0.444 173 F N 2.376 122.018 119.950 -0.512 0.000 2.507 173 F HA 0.317 4.845 4.527 0.000 0.000 0.328 173 F C -0.422 175.197 175.800 -0.302 0.000 1.136 173 F CA -0.709 57.103 58.000 -0.312 0.000 0.930 173 F CB 1.481 40.351 39.000 -0.218 0.000 1.166 173 F HN 0.485 nan 8.300 nan 0.000 0.436 174 H N 5.216 124.384 119.070 0.164 0.000 2.685 174 H HA 0.341 4.897 4.556 0.000 0.000 0.286 174 H C -0.612 174.806 175.328 0.150 0.000 1.102 174 H CA -0.718 55.403 56.048 0.121 0.000 1.254 174 H CB 1.022 30.813 29.762 0.049 0.000 1.397 174 H HN 0.352 nan 8.280 nan 0.000 0.473 175 L N 3.398 124.764 121.223 0.239 0.000 2.417 175 L HA 0.199 4.540 4.340 0.000 0.000 0.268 175 L C 0.647 177.604 176.870 0.145 0.000 1.158 175 L CA 0.227 55.178 54.840 0.185 0.000 0.819 175 L CB 0.525 42.680 42.059 0.160 0.000 1.112 175 L HN 0.410 nan 8.230 nan 0.000 0.458 176 K N 1.623 122.091 120.400 0.113 0.000 2.385 176 K HA 0.783 5.103 4.320 0.000 0.000 0.248 176 K C -0.763 175.873 176.600 0.059 0.000 0.955 176 K CA -1.066 55.272 56.287 0.085 0.000 0.816 176 K CB 1.817 34.367 32.500 0.083 0.000 1.250 176 K HN 0.611 nan 8.250 nan 0.000 0.434 177 A N 2.341 125.189 122.820 0.047 0.000 2.466 177 A HA 0.215 4.535 4.320 0.000 0.000 0.238 177 A C 0.027 177.627 177.584 0.026 0.000 1.074 177 A CA -0.187 51.870 52.037 0.033 0.000 0.774 177 A CB -0.118 18.899 19.000 0.029 0.000 1.015 177 A HN 0.613 nan 8.150 nan 0.000 0.498 178 L N 1.695 122.928 121.223 0.017 0.000 2.326 178 L HA 0.291 4.631 4.340 0.000 0.000 0.278 178 L C 0.284 177.159 176.870 0.010 0.000 1.092 178 L CA -0.757 54.088 54.840 0.009 0.000 0.810 178 L CB 0.920 42.979 42.059 -0.000 0.000 1.153 178 L HN 0.922 nan 8.230 nan 0.000 0.439 179 D N 1.322 121.727 120.400 0.009 0.000 2.360 179 D HA 0.118 4.758 4.640 0.000 0.000 0.242 179 D C 1.004 177.310 176.300 0.010 0.000 1.184 179 D CA -0.724 53.283 54.000 0.010 0.000 0.930 179 D CB 0.938 41.744 40.800 0.011 0.000 1.161 179 D HN 0.178 nan 8.370 nan 0.000 0.447 180 V N 0.139 120.060 119.914 0.011 0.000 2.324 180 V HA -0.261 3.859 4.120 0.000 0.000 0.250 180 V C 2.386 178.490 176.094 0.017 0.000 1.060 180 V CA 2.066 64.373 62.300 0.012 0.000 1.042 180 V CB -0.845 30.985 31.823 0.011 0.000 0.650 180 V HN 0.629 nan 8.190 nan 0.000 0.450 181 E N 0.252 120.466 120.200 0.022 0.000 2.023 181 E HA -0.248 4.102 4.350 0.000 0.000 0.196 181 E C 2.371 179.002 176.600 0.051 0.000 1.003 181 E CA 1.791 58.214 56.400 0.038 0.000 0.809 181 E CB -0.375 29.347 29.700 0.036 0.000 0.755 181 E HN 0.732 nan 8.360 nan 0.000 0.449 182 Q N -0.143 119.670 119.800 0.021 0.000 2.152 182 Q HA -0.150 4.190 4.340 0.000 0.000 0.206 182 Q C 2.411 178.414 176.000 0.006 0.000 0.985 182 Q CA 1.407 57.206 55.803 -0.007 0.000 0.863 182 Q CB -0.160 28.560 28.738 -0.031 0.000 0.904 182 Q HN 0.351 nan 8.270 nan 0.000 0.422 183 I N -0.072 120.502 120.570 0.008 0.000 2.286 183 I HA -0.220 3.950 4.170 0.000 0.000 0.245 183 I C 2.633 178.754 176.117 0.008 0.000 1.104 183 I CA 0.763 62.062 61.300 -0.002 0.000 1.397 183 I CB -0.274 37.722 38.000 -0.007 0.000 1.072 183 I HN 0.157 nan 8.210 nan 0.000 0.417 184 R N 0.169 120.683 120.500 0.023 0.000 2.081 184 R HA -0.241 4.099 4.340 0.000 0.000 0.235 184 R C 2.578 178.902 176.300 0.040 0.000 1.131 184 R CA 1.617 57.727 56.100 0.016 0.000 0.960 184 R CB -0.444 29.868 30.300 0.020 0.000 0.856 184 R HN 0.416 nan 8.270 nan 0.000 0.436 185 H N 0.478 119.531 119.070 -0.028 0.000 2.293 185 H HA -0.150 4.406 4.556 0.000 0.000 0.300 185 H C 1.864 177.171 175.328 -0.035 0.000 1.082 185 H CA 2.173 58.211 56.048 -0.018 0.000 1.308 185 H CB -0.040 29.716 29.762 -0.009 0.000 1.375 185 H HN 0.168 nan 8.280 nan 0.000 0.495 186 Q N 0.614 120.546 119.800 0.219 0.000 2.124 186 Q HA -0.053 4.287 4.340 0.000 0.000 0.202 186 Q C 2.787 178.742 176.000 -0.076 0.000 0.977 186 Q CA 1.459 57.293 55.803 0.052 0.000 0.850 186 Q CB -0.448 28.247 28.738 -0.072 0.000 0.901 186 Q HN 0.545 nan 8.270 nan 0.000 0.429 187 L N 0.068 121.238 121.223 -0.089 0.000 2.017 187 L HA -0.174 4.166 4.340 0.000 0.000 0.208 187 L C 2.551 179.296 176.870 -0.208 0.000 1.073 187 L CA 1.838 56.577 54.840 -0.170 0.000 0.745 187 L CB -0.679 41.299 42.059 -0.136 0.000 0.894 187 L HN 0.409 nan 8.230 nan 0.000 0.432 188 E N -0.445 119.667 120.200 -0.146 0.000 2.058 188 E HA -0.317 4.033 4.350 0.000 0.000 0.194 188 E C 2.269 178.803 176.600 -0.109 0.000 0.997 188 E CA 1.494 57.804 56.400 -0.149 0.000 0.801 188 E CB -0.108 29.538 29.700 -0.089 0.000 0.746 188 E HN 0.476 nan 8.360 nan 0.000 0.450 189 H N 1.144 120.112 119.070 -0.170 0.000 2.293 189 H HA -0.110 4.446 4.556 0.000 0.000 0.300 189 H C 2.256 177.424 175.328 -0.267 0.000 1.082 189 H CA 1.911 57.871 56.048 -0.147 0.000 1.308 189 H CB -0.439 29.296 29.762 -0.045 0.000 1.375 189 H HN 0.230 nan 8.280 nan 0.000 0.495 190 I N 0.652 121.116 120.570 -0.177 0.000 2.118 190 I HA -0.334 3.836 4.170 0.000 0.000 0.241 190 I C 2.781 178.687 176.117 -0.352 0.000 1.070 190 I CA 1.304 62.202 61.300 -0.669 0.000 1.327 190 I CB -0.386 36.991 38.000 -1.038 0.000 1.034 190 I HN 0.207 nan 8.210 nan 0.000 0.405 191 L N 0.312 121.373 121.223 -0.270 0.000 2.201 191 L HA -0.187 4.153 4.340 0.000 0.000 0.212 191 L C 1.990 178.854 176.870 -0.010 0.000 1.105 191 L CA 1.033 55.779 54.840 -0.157 0.000 0.775 191 L CB -0.691 41.173 42.059 -0.324 0.000 0.913 191 L HN 0.306 nan 8.230 nan 0.000 0.440 192 N N -0.296 118.393 118.700 -0.018 0.000 2.459 192 N HA -0.163 4.577 4.740 0.000 0.000 0.181 192 N C 1.665 177.139 175.510 -0.058 0.000 1.046 192 N CA 0.777 53.859 53.050 0.053 0.000 0.904 192 N CB 0.091 38.570 38.487 -0.013 0.000 0.964 192 N HN 0.403 nan 8.380 nan 0.000 0.444 193 E N 0.005 120.148 120.200 -0.095 0.000 2.364 193 E HA 0.025 4.375 4.350 0.000 0.000 0.196 193 E C 0.622 177.160 176.600 -0.103 0.000 0.990 193 E CA 0.249 56.578 56.400 -0.118 0.000 0.886 193 E CB 0.367 30.151 29.700 0.140 0.000 0.866 193 E HN 0.179 nan 8.360 nan 0.000 0.493 194 E N 0.168 120.394 120.200 0.043 0.000 2.442 194 E HA -0.032 4.318 4.350 0.000 0.000 0.195 194 E C -0.537 176.128 176.600 0.109 0.000 1.030 194 E CA 0.247 56.708 56.400 0.102 0.000 0.869 194 E CB 0.241 30.050 29.700 0.182 0.000 0.857 194 E HN 0.238 nan 8.360 nan 0.000 0.505 195 H N -0.445 118.674 119.070 0.082 0.000 2.969 195 H HA -0.133 4.423 4.556 0.000 0.000 0.347 195 H C -0.589 174.781 175.328 0.071 0.000 1.235 195 H CA 0.476 56.564 56.048 0.066 0.000 1.179 195 H CB -2.098 27.694 29.762 0.050 0.000 1.578 195 H HN 0.141 nan 8.280 nan 0.000 0.431 196 I N 0.629 121.327 120.570 0.213 0.000 2.418 196 I HA 0.486 4.656 4.170 0.000 0.000 0.287 196 I C 1.004 177.292 176.117 0.285 0.000 1.008 196 I CA -0.675 60.727 61.300 0.170 0.000 1.104 196 I CB 1.796 39.852 38.000 0.094 0.000 1.264 196 I HN 0.486 nan 8.210 nan 0.000 0.438 197 A N 6.960 129.889 122.820 0.181 0.000 2.492 197 A HA 0.414 4.734 4.320 0.000 0.000 0.236 197 A C -0.176 177.551 177.584 0.237 0.000 1.078 197 A CA 0.493 52.602 52.037 0.120 0.000 0.773 197 A CB 0.073 19.092 19.000 0.032 0.000 1.023 197 A HN 0.933 nan 8.150 nan 0.000 0.504 198 H N -0.775 118.291 119.070 -0.007 0.000 2.969 198 H HA 0.502 5.058 4.556 0.000 0.000 0.304 198 H C -1.777 173.542 175.328 -0.014 0.000 1.400 198 H CA -0.826 55.215 56.048 -0.011 0.000 1.182 198 H CB 0.908 30.662 29.762 -0.015 0.000 1.865 198 H HN 0.540 nan 8.280 nan 0.000 0.512 199 E N 1.507 121.778 120.200 0.118 0.000 2.165 199 E HA 0.292 4.642 4.350 0.000 0.000 0.266 199 E C -2.048 174.597 176.600 0.076 0.000 0.889 199 E CA -2.245 54.184 56.400 0.047 0.000 0.756 199 E CB 2.243 31.958 29.700 0.025 0.000 1.131 199 E HN 0.317 nan 8.360 nan 0.000 0.411 200 P HA -0.254 nan 4.420 nan 0.000 0.219 200 P C 1.245 178.566 177.300 0.036 0.000 1.161 200 P CA 1.578 64.711 63.100 0.056 0.000 0.909 200 P CB 0.303 32.019 31.700 0.028 0.000 0.793 201 R N -0.079 120.436 120.500 0.024 0.000 2.134 201 R HA -0.203 4.137 4.340 0.000 0.000 0.248 201 R C 2.048 178.359 176.300 0.017 0.000 1.143 201 R CA 2.265 58.375 56.100 0.016 0.000 0.957 201 R CB -1.563 28.744 30.300 0.012 0.000 0.867 201 R HN 0.136 nan 8.270 nan 0.000 0.441 202 A N 0.442 123.277 122.820 0.024 0.000 1.849 202 A HA -0.190 4.131 4.320 0.000 0.000 0.217 202 A C 2.352 179.940 177.584 0.007 0.000 1.202 202 A CA 2.008 54.057 52.037 0.019 0.000 0.629 202 A CB -0.953 18.066 19.000 0.031 0.000 0.834 202 A HN 0.368 nan 8.150 nan 0.000 0.447 203 L N -1.074 120.152 121.223 0.005 0.000 2.079 203 L HA -0.264 4.077 4.340 0.000 0.000 0.210 203 L C 2.871 179.736 176.870 -0.009 0.000 1.081 203 L CA 1.891 56.720 54.840 -0.019 0.000 0.752 203 L CB -0.685 41.355 42.059 -0.032 0.000 0.896 203 L HN 0.583 nan 8.230 nan 0.000 0.433 204 Q N 0.681 120.483 119.800 0.003 0.000 2.170 204 Q HA -0.165 4.175 4.340 0.000 0.000 0.203 204 Q C 2.120 178.121 176.000 0.003 0.000 0.976 204 Q CA 1.543 57.349 55.803 0.005 0.000 0.858 204 Q CB -0.176 28.568 28.738 0.009 0.000 0.907 204 Q HN 0.491 nan 8.270 nan 0.000 0.433 205 L N -0.616 120.608 121.223 0.003 0.000 2.005 205 L HA -0.151 4.190 4.340 0.000 0.000 0.207 205 L C 2.356 179.225 176.870 -0.002 0.000 1.072 205 L CA 1.000 55.841 54.840 0.002 0.000 0.744 205 L CB -0.602 41.459 42.059 0.003 0.000 0.895 205 L HN 0.253 nan 8.230 nan 0.000 0.433 206 L N -0.085 121.134 121.223 -0.007 0.000 2.013 206 L HA -0.278 4.062 4.340 0.000 0.000 0.212 206 L C 2.914 179.777 176.870 -0.011 0.000 1.073 206 L CA 1.413 56.246 54.840 -0.013 0.000 0.753 206 L CB -0.813 41.231 42.059 -0.026 0.000 0.890 206 L HN 0.291 nan 8.230 nan 0.000 0.432 207 A N -0.082 122.732 122.820 -0.010 0.000 1.865 207 A HA -0.253 4.068 4.320 0.000 0.000 0.217 207 A C 2.404 179.987 177.584 -0.001 0.000 1.191 207 A CA 1.924 53.958 52.037 -0.006 0.000 0.623 207 A CB -0.586 18.413 19.000 -0.002 0.000 0.826 207 A HN 0.317 nan 8.150 nan 0.000 0.444 208 R N -0.880 119.621 120.500 0.002 0.000 2.115 208 R HA -0.029 4.311 4.340 0.000 0.000 0.230 208 R C 2.367 178.670 176.300 0.004 0.000 1.111 208 R CA 0.995 57.098 56.100 0.004 0.000 0.976 208 R CB -0.354 29.949 30.300 0.005 0.000 0.870 208 R HN 0.535 nan 8.270 nan 0.000 0.445 209 A N 0.563 123.384 122.820 0.002 0.000 2.015 209 A HA -0.054 4.266 4.320 0.000 0.000 0.219 209 A C 2.063 179.649 177.584 0.003 0.000 1.163 209 A CA 1.589 53.627 52.037 0.002 0.000 0.646 209 A CB -0.280 18.721 19.000 0.000 0.000 0.806 209 A HN 0.379 nan 8.150 nan 0.000 0.448 210 A N -1.239 121.581 122.820 0.001 0.000 2.251 210 A HA 0.280 4.600 4.320 0.000 0.000 0.209 210 A C 0.570 178.158 177.584 0.006 0.000 1.187 210 A CA 0.429 52.467 52.037 0.002 0.000 0.823 210 A CB -0.187 18.812 19.000 -0.002 0.000 0.846 210 A HN 0.330 nan 8.150 nan 0.000 0.486 211 E N -1.290 118.915 120.200 0.007 0.000 2.183 211 E HA -0.253 4.097 4.350 0.000 0.000 0.196 211 E C 0.991 177.598 176.600 0.012 0.000 1.364 211 E CA 1.134 57.540 56.400 0.010 0.000 0.700 211 E CB -1.911 27.796 29.700 0.012 0.000 1.106 211 E HN 1.486 nan 8.360 nan 0.000 0.347 212 G N -0.363 108.443 108.800 0.011 0.000 2.143 212 G HA2 -0.330 3.630 3.960 0.000 0.000 0.249 212 G HA3 -0.330 3.630 3.960 0.000 0.000 0.249 212 G C 0.146 175.053 174.900 0.013 0.000 0.981 212 G CA 0.745 45.853 45.100 0.013 0.000 0.665 212 G HN 0.865 nan 8.290 nan 0.000 0.528 213 S N -0.738 114.968 115.700 0.009 0.000 2.552 213 S HA 0.604 5.074 4.470 0.000 0.000 0.314 213 S C 0.854 175.455 174.600 0.001 0.000 1.099 213 S CA -0.224 57.981 58.200 0.008 0.000 1.070 213 S CB 1.411 64.617 63.200 0.011 0.000 0.998 213 S HN 0.951 nan 8.310 nan 0.000 0.474 214 L N 5.668 126.891 121.223 -0.001 0.000 2.492 214 L HA 0.374 4.714 4.340 0.000 0.000 0.223 214 L C 2.210 179.080 176.870 -0.001 0.000 1.132 214 L CA 1.236 56.072 54.840 -0.007 0.000 0.850 214 L CB -0.513 41.540 42.059 -0.011 0.000 0.966 214 L HN 0.836 nan 8.230 nan 0.000 0.454 215 R N -0.735 119.768 120.500 0.005 0.000 2.057 215 R HA -0.109 4.232 4.340 0.000 0.000 0.229 215 R C 1.681 177.986 176.300 0.008 0.000 1.136 215 R CA 1.646 57.752 56.100 0.009 0.000 0.952 215 R CB -0.190 30.115 30.300 0.009 0.000 0.848 215 R HN 0.308 nan 8.270 nan 0.000 0.430 216 D N 0.724 121.128 120.400 0.006 0.000 2.084 216 D HA -0.128 4.513 4.640 0.000 0.000 0.194 216 D C 1.832 178.131 176.300 -0.001 0.000 0.990 216 D CA 1.620 55.622 54.000 0.005 0.000 0.826 216 D CB -0.412 40.391 40.800 0.006 0.000 0.971 216 D HN 0.398 nan 8.370 nan 0.000 0.453 217 A N 0.863 123.679 122.820 -0.006 0.000 1.948 217 A HA -0.170 4.150 4.320 0.000 0.000 0.220 217 A C 2.401 179.972 177.584 -0.022 0.000 1.177 217 A CA 1.088 53.115 52.037 -0.016 0.000 0.636 217 A CB -0.849 18.137 19.000 -0.024 0.000 0.815 217 A HN 0.228 nan 8.150 nan 0.000 0.449 218 L N -1.169 120.045 121.223 -0.015 0.000 2.217 218 L HA -0.090 4.250 4.340 0.000 0.000 0.211 218 L C 2.797 179.670 176.870 0.004 0.000 1.107 218 L CA 1.342 56.177 54.840 -0.010 0.000 0.783 218 L CB -0.175 41.892 42.059 0.013 0.000 0.919 218 L HN 0.471 nan 8.230 nan 0.000 0.442 219 S N -0.527 115.177 115.700 0.006 0.000 2.458 219 S HA 0.055 4.525 4.470 0.000 0.000 0.223 219 S C 1.857 176.460 174.600 0.005 0.000 1.019 219 S CA 0.336 58.542 58.200 0.010 0.000 0.937 219 S CB 0.071 63.277 63.200 0.011 0.000 0.788 219 S HN 0.297 nan 8.310 nan 0.000 0.511 220 L N 0.817 122.040 121.223 -0.001 0.000 2.313 220 L HA -0.001 4.339 4.340 0.000 0.000 0.214 220 L C 2.429 179.295 176.870 -0.007 0.000 1.119 220 L CA 1.029 55.867 54.840 -0.003 0.000 0.809 220 L CB -0.561 41.495 42.059 -0.005 0.000 0.933 220 L HN 0.311 nan 8.230 nan 0.000 0.449 221 T N -1.148 113.398 114.554 -0.014 0.000 2.851 221 T HA -0.140 4.210 4.350 0.000 0.000 0.262 221 T C 1.283 175.978 174.700 -0.008 0.000 1.043 221 T CA 1.321 63.407 62.100 -0.023 0.000 1.140 221 T CB -0.134 68.706 68.868 -0.047 0.000 0.872 221 T HN 0.305 nan 8.240 nan 0.000 0.446 222 D N 0.978 121.380 120.400 0.003 0.000 2.178 222 D HA -0.060 4.580 4.640 0.000 0.000 0.201 222 D C 2.353 178.660 176.300 0.013 0.000 0.980 222 D CA 0.861 54.869 54.000 0.015 0.000 0.842 222 D CB 0.017 40.831 40.800 0.023 0.000 0.948 222 D HN 0.419 nan 8.370 nan 0.000 0.472 223 Q N -0.282 119.523 119.800 0.009 0.000 2.212 223 Q HA 0.107 4.447 4.340 0.000 0.000 0.199 223 Q C 2.084 178.089 176.000 0.007 0.000 0.950 223 Q CA 0.845 56.653 55.803 0.008 0.000 0.863 223 Q CB 0.139 28.881 28.738 0.007 0.000 0.944 223 Q HN 0.227 nan 8.270 nan 0.000 0.465 224 A N 0.892 123.715 122.820 0.004 0.000 2.066 224 A HA -0.103 4.217 4.320 0.000 0.000 0.218 224 A C 1.896 179.485 177.584 0.008 0.000 1.157 224 A CA 0.727 52.767 52.037 0.004 0.000 0.670 224 A CB -0.276 18.723 19.000 -0.001 0.000 0.804 224 A HN 0.227 nan 8.150 nan 0.000 0.453 225 I N -0.237 120.339 120.570 0.010 0.000 2.394 225 I HA -0.190 3.980 4.170 0.000 0.000 0.251 225 I C 2.806 178.933 176.117 0.016 0.000 1.136 225 I CA 1.327 62.636 61.300 0.015 0.000 1.425 225 I CB -1.432 36.579 38.000 0.019 0.000 1.079 225 I HN 0.368 nan 8.210 nan 0.000 0.425 226 A N 0.213 123.041 122.820 0.013 0.000 1.855 226 A HA -0.159 4.161 4.320 0.000 0.000 0.215 226 A C 2.569 180.159 177.584 0.011 0.000 1.191 226 A CA 1.817 53.861 52.037 0.012 0.000 0.613 226 A CB -0.825 18.182 19.000 0.011 0.000 0.829 226 A HN 0.350 nan 8.150 nan 0.000 0.442 227 S N -0.559 115.147 115.700 0.010 0.000 2.523 227 S HA 0.007 4.477 4.470 0.000 0.000 0.226 227 S C 1.256 175.862 174.600 0.010 0.000 1.062 227 S CA 1.295 59.500 58.200 0.009 0.000 1.207 227 S CB -0.838 62.367 63.200 0.008 0.000 1.151 227 S HN 0.842 nan 8.310 nan 0.000 0.408 228 G N 1.593 110.399 108.800 0.011 0.000 2.339 228 G HA2 0.417 4.377 3.960 0.000 0.000 0.287 228 G HA3 0.417 4.377 3.960 0.000 0.000 0.287 228 G C -0.884 174.024 174.900 0.014 0.000 1.163 228 G CA -0.318 44.789 45.100 0.012 0.000 0.872 228 G HN 0.669 nan 8.290 nan 0.000 0.464 229 D N 1.335 121.744 120.400 0.014 0.000 2.472 229 D HA 0.333 4.974 4.640 0.000 0.000 0.248 229 D C 1.227 177.539 176.300 0.020 0.000 1.174 229 D CA 0.408 54.417 54.000 0.016 0.000 0.883 229 D CB 0.608 41.416 40.800 0.014 0.000 1.149 229 D HN 0.803 nan 8.370 nan 0.000 0.488 230 G N 2.665 111.480 108.800 0.024 0.000 2.357 230 G HA2 -0.227 3.733 3.960 0.000 0.000 0.282 230 G HA3 -0.227 3.733 3.960 0.000 0.000 0.282 230 G C -0.199 174.722 174.900 0.036 0.000 0.910 230 G CA 0.869 45.987 45.100 0.031 0.000 1.267 230 G HN 1.015 nan 8.290 nan 0.000 0.476 231 Q N -1.284 118.538 119.800 0.036 0.000 2.795 231 Q HA 0.275 4.615 4.340 0.000 0.000 0.225 231 Q C -0.966 175.060 176.000 0.044 0.000 0.967 231 Q CA -0.869 54.962 55.803 0.047 0.000 1.105 231 Q CB 0.950 29.711 28.738 0.037 0.000 1.759 231 Q HN 0.452 nan 8.270 nan 0.000 0.514 232 V N 3.771 123.723 119.914 0.062 0.000 2.153 232 V HA 0.225 4.346 4.120 0.000 0.000 0.250 232 V C 0.198 176.329 176.094 0.062 0.000 1.334 232 V CA 0.277 62.607 62.300 0.050 0.000 1.249 232 V CB -0.429 31.413 31.823 0.032 0.000 1.371 232 V HN 0.630 nan 8.190 nan 0.000 0.498 233 S N 1.483 117.207 115.700 0.040 0.000 2.585 233 S HA 0.305 4.776 4.470 0.000 0.000 0.277 233 S C 1.326 175.940 174.600 0.023 0.000 1.241 233 S CA -0.195 58.023 58.200 0.031 0.000 1.041 233 S CB 1.531 64.743 63.200 0.021 0.000 0.987 233 S HN 0.495 nan 8.310 nan 0.000 0.512 234 T N 2.494 117.060 114.554 0.020 0.000 2.527 234 T HA -0.312 4.038 4.350 0.000 0.000 0.258 234 T C 1.785 176.491 174.700 0.011 0.000 1.175 234 T CA 2.484 64.592 62.100 0.014 0.000 1.168 234 T CB -0.828 68.046 68.868 0.010 0.000 0.860 234 T HN 0.791 nan 8.240 nan 0.000 0.429 235 Q N 0.390 120.195 119.800 0.010 0.000 2.226 235 Q HA 0.024 4.364 4.340 0.000 0.000 0.204 235 Q C 2.673 178.678 176.000 0.009 0.000 0.975 235 Q CA 1.091 56.898 55.803 0.008 0.000 0.866 235 Q CB -0.342 28.401 28.738 0.007 0.000 0.915 235 Q HN 0.608 nan 8.270 nan 0.000 0.440 236 A N 0.202 123.028 122.820 0.011 0.000 1.865 236 A HA -0.173 4.147 4.320 0.000 0.000 0.217 236 A C 2.285 179.874 177.584 0.009 0.000 1.191 236 A CA 1.562 53.605 52.037 0.011 0.000 0.623 236 A CB -0.781 18.228 19.000 0.015 0.000 0.826 236 A HN 0.238 nan 8.150 nan 0.000 0.444 237 V N -0.975 118.945 119.914 0.009 0.000 2.379 237 V HA -0.139 3.981 4.120 0.000 0.000 0.245 237 V C 2.769 178.866 176.094 0.005 0.000 1.044 237 V CA 2.208 64.512 62.300 0.006 0.000 1.036 237 V CB -0.268 31.558 31.823 0.005 0.000 0.664 237 V HN 0.596 nan 8.190 nan 0.000 0.453 238 S N -0.900 114.803 115.700 0.006 0.000 2.406 238 S HA -0.063 4.407 4.470 0.000 0.000 0.228 238 S C 2.058 176.661 174.600 0.006 0.000 1.020 238 S CA 1.239 59.442 58.200 0.006 0.000 0.965 238 S CB -0.150 63.053 63.200 0.006 0.000 0.798 238 S HN 0.614 nan 8.310 nan 0.000 0.488 239 A N 2.179 125.003 122.820 0.006 0.000 1.832 239 A HA -0.053 4.267 4.320 0.000 0.000 0.214 239 A C 2.143 179.731 177.584 0.006 0.000 1.200 239 A CA 1.725 53.765 52.037 0.006 0.000 0.610 239 A CB -0.844 18.160 19.000 0.006 0.000 0.842 239 A HN 0.717 nan 8.150 nan 0.000 0.444 240 M N -1.276 118.328 119.600 0.006 0.000 2.539 240 M HA 0.097 4.577 4.480 0.000 0.000 0.261 240 M C 1.450 177.753 176.300 0.005 0.000 1.069 240 M CA 1.333 56.636 55.300 0.006 0.000 1.081 240 M CB -0.233 32.371 32.600 0.006 0.000 1.412 240 M HN 0.218 nan 8.290 nan 0.000 0.482 241 L N 0.846 122.072 121.223 0.005 0.000 2.121 241 L HA 0.245 4.585 4.340 0.000 0.000 0.200 241 L C 1.274 178.147 176.870 0.005 0.000 1.077 241 L CA 1.921 56.764 54.840 0.005 0.000 0.766 241 L CB -0.824 41.238 42.059 0.004 0.000 0.931 241 L HN 0.669 nan 8.230 nan 0.000 0.452 242 G N 0.974 109.777 108.800 0.005 0.000 2.356 242 G HA2 -0.183 3.777 3.960 0.000 0.000 0.233 242 G HA3 -0.183 3.777 3.960 0.000 0.000 0.233 242 G C -0.018 174.885 174.900 0.005 0.000 1.105 242 G CA 0.312 45.415 45.100 0.005 0.000 0.861 242 G HN 0.355 nan 8.290 nan 0.000 0.493 243 T N 0.000 114.557 114.554 0.005 0.000 3.816 243 T HA 0.000 4.350 4.350 0.000 0.000 0.228 243 T CA 0.000 62.103 62.100 0.005 0.000 1.349 243 T CB 0.000 68.871 68.868 0.005 0.000 0.612 243 T HN 0.000 nan 8.240 nan 0.000 0.658