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 2ddm_1_A DATA FIRST_RESID 10 DATA SEQUENCE KSRALQADIV AVQSQVVYGS VGNSIAVPAI KQNGLNVFAV PTVLLSNTPH DATA SEQUENCE YDTFYGGAIP DEWFSGYLRA LQERDALRQL RAVTTGYMGT ASQIKILAEW DATA SEQUENCE LTALRKDHPD LLIMVDPVIG DIDSGIYVKP DLPEAYRQYL LPLAQGITPN DATA SEQUENCE IFELEILTGK NCRDLDSAIA AAKSLLSDTL KWVVVTSXXX XXXXQEMQVV DATA SEQUENCE VVTADSVNVI SHSRVKTDLK GTGDLFCAQL ISGLLKGKAL TDAVHRAGLR DATA SEQUENCE VLEVMRYTQQ HESDELILPP L 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.613 176.600 0.021 0.000 0.988 10 K CA 0.000 56.297 56.287 0.017 0.000 0.838 10 K CB 0.000 32.508 32.500 0.014 0.000 1.064 11 S N 0.881 116.598 115.700 0.028 0.000 2.572 11 S HA 0.195 4.664 4.470 -0.002 0.000 0.279 11 S C 0.948 175.568 174.600 0.033 0.000 1.341 11 S CA 0.105 58.325 58.200 0.033 0.000 1.043 11 S CB 0.689 63.916 63.200 0.045 0.000 0.887 11 S HN 0.216 nan 8.310 nan 0.000 0.516 12 R N 2.015 122.534 120.500 0.031 0.000 2.362 12 R HA 0.279 4.618 4.340 -0.002 0.000 0.227 12 R C 0.684 177.008 176.300 0.040 0.000 0.905 12 R CA 0.058 56.176 56.100 0.030 0.000 1.067 12 R CB 0.176 30.489 30.300 0.022 0.000 1.078 12 R HN 0.621 nan 8.270 nan 0.000 0.516 13 A N 1.269 124.118 122.820 0.050 0.000 2.332 13 A HA 0.320 4.638 4.320 -0.002 0.000 0.258 13 A C 0.186 177.833 177.584 0.104 0.000 1.087 13 A CA -0.435 51.642 52.037 0.067 0.000 0.802 13 A CB 0.326 19.364 19.000 0.063 0.000 1.042 13 A HN 0.161 nan 8.150 nan 0.000 0.489 14 L N 1.442 122.755 121.223 0.150 0.000 2.461 14 L HA 0.191 4.529 4.340 -0.002 0.000 0.272 14 L C 0.414 177.475 176.870 0.319 0.000 1.197 14 L CA -0.227 54.739 54.840 0.211 0.000 0.836 14 L CB 0.233 42.462 42.059 0.284 0.000 1.105 14 L HN 0.675 nan 8.230 nan 0.000 0.477 15 Q N 1.633 121.534 119.800 0.169 0.000 2.445 15 Q HA 0.853 5.192 4.340 -0.002 0.000 0.281 15 Q C -1.004 174.907 176.000 -0.149 0.000 1.101 15 Q CA -0.786 55.098 55.803 0.134 0.000 0.833 15 Q CB 2.500 31.285 28.738 0.079 0.000 1.416 15 Q HN 0.716 nan 8.270 nan 0.000 0.451 16 A N 0.152 122.885 122.820 -0.144 0.000 2.594 16 A HA 0.450 4.769 4.320 -0.002 0.000 0.295 16 A C -0.416 177.103 177.584 -0.108 0.000 1.071 16 A CA -0.526 51.322 52.037 -0.314 0.000 0.685 16 A CB 1.048 19.594 19.000 -0.758 0.000 1.285 16 A HN 0.693 nan 8.150 nan 0.000 0.405 17 D N 0.213 120.551 120.400 -0.103 0.000 2.271 17 D HA 0.136 4.775 4.640 -0.002 0.000 0.206 17 D C 0.134 176.420 176.300 -0.024 0.000 0.967 17 D CA 1.450 55.423 54.000 -0.045 0.000 0.867 17 D CB 0.416 41.192 40.800 -0.041 0.000 0.960 17 D HN 0.505 nan 8.370 nan 0.000 0.509 18 I N 0.664 121.214 120.570 -0.034 0.000 2.730 18 I HA 0.198 4.366 4.170 -0.002 0.000 0.298 18 I C -0.859 175.302 176.117 0.074 0.000 1.089 18 I CA -0.878 60.435 61.300 0.021 0.000 1.041 18 I CB 3.378 41.388 38.000 0.017 0.000 1.235 18 I HN -0.390 nan 8.210 nan 0.000 0.423 19 V N 4.394 124.398 119.914 0.149 0.000 2.350 19 V HA 0.610 4.729 4.120 -0.002 0.000 0.285 19 V C 0.051 176.253 176.094 0.180 0.000 1.014 19 V CA -0.486 61.950 62.300 0.226 0.000 0.831 19 V CB 1.450 33.484 31.823 0.352 0.000 1.000 19 V HN 0.798 nan 8.190 nan 0.000 0.433 20 A N 5.431 128.340 122.820 0.149 0.000 2.249 20 A HA 0.770 5.089 4.320 -0.002 0.000 0.314 20 A C -0.559 177.117 177.584 0.152 0.000 1.290 20 A CA -0.433 51.688 52.037 0.138 0.000 0.893 20 A CB 0.984 20.048 19.000 0.108 0.000 1.165 20 A HN 0.663 nan 8.150 nan 0.000 0.530 21 V N 4.723 124.745 119.914 0.180 0.000 2.313 21 V HA 0.572 4.691 4.120 -0.002 0.000 0.278 21 V C 0.086 176.317 176.094 0.227 0.000 1.017 21 V CA -0.125 62.306 62.300 0.218 0.000 0.823 21 V CB -0.029 31.948 31.823 0.258 0.000 1.010 21 V HN 1.144 nan 8.190 nan 0.000 0.443 22 Q N 3.088 123.022 119.800 0.224 0.000 2.847 22 Q HA 0.451 4.790 4.340 -0.002 0.000 0.333 22 Q C -0.586 175.549 176.000 0.224 0.000 0.779 22 Q CA -0.890 55.050 55.803 0.228 0.000 0.863 22 Q CB 1.310 30.177 28.738 0.215 0.000 1.346 22 Q HN 0.546 nan 8.270 nan 0.000 0.498 23 S N -0.143 115.703 115.700 0.244 0.000 2.589 23 S HA 0.257 4.725 4.470 -0.002 0.000 0.265 23 S C -0.254 174.422 174.600 0.125 0.000 1.342 23 S CA -0.295 58.018 58.200 0.188 0.000 1.005 23 S CB 0.945 64.209 63.200 0.106 0.000 0.909 23 S HN 0.602 nan 8.310 nan 0.000 0.555 24 Q N 0.047 119.911 119.800 0.106 0.000 2.315 24 Q HA 0.570 4.908 4.340 -0.002 0.000 0.273 24 Q C -1.662 174.384 176.000 0.076 0.000 1.053 24 Q CA -0.922 54.932 55.803 0.085 0.000 0.817 24 Q CB 2.050 30.843 28.738 0.093 0.000 1.326 24 Q HN 0.876 nan 8.270 nan 0.000 0.423 25 V N 0.684 120.633 119.914 0.059 0.000 2.604 25 V HA 0.482 4.600 4.120 -0.002 0.000 0.305 25 V C 0.538 176.671 176.094 0.066 0.000 1.043 25 V CA -0.725 61.617 62.300 0.069 0.000 0.888 25 V CB 1.401 33.259 31.823 0.057 0.000 0.995 25 V HN 0.698 nan 8.190 nan 0.000 0.429 26 V N 2.467 122.441 119.914 0.100 0.000 2.307 26 V HA -0.090 4.029 4.120 -0.002 0.000 0.245 26 V C 0.743 176.904 176.094 0.112 0.000 1.045 26 V CA 2.051 64.411 62.300 0.100 0.000 1.024 26 V CB -0.549 31.345 31.823 0.118 0.000 0.651 26 V HN 0.923 nan 8.190 nan 0.000 0.449 27 Y N -0.034 120.278 120.300 0.020 0.000 2.341 27 Y HA 0.636 5.185 4.550 -0.001 0.000 0.338 27 Y C 0.130 176.035 175.900 0.009 0.000 0.965 27 Y CA -0.014 58.084 58.100 -0.004 0.000 1.108 27 Y CB 1.163 39.596 38.460 -0.046 0.000 1.180 27 Y HN 0.305 nan 8.280 nan 0.000 0.458 28 G N 2.339 110.670 108.800 -0.781 0.000 2.371 28 G HA2 0.108 4.067 3.960 -0.002 0.000 0.663 28 G HA3 0.108 4.067 3.960 -0.002 0.000 0.663 28 G C -1.359 173.406 174.900 -0.225 0.000 1.311 28 G CA -0.540 44.280 45.100 -0.467 0.000 0.985 28 G HN 0.753 nan 8.290 nan 0.000 0.566 29 S N 0.275 115.903 115.700 -0.120 0.000 2.128 29 S HA 0.587 5.056 4.470 -0.002 0.000 0.157 29 S C 0.095 174.684 174.600 -0.019 0.000 1.650 29 S CA 0.133 58.294 58.200 -0.065 0.000 1.269 29 S CB 0.555 63.717 63.200 -0.063 0.000 1.227 29 S HN 1.926 nan 8.310 nan 0.000 0.405 30 V N -1.632 118.280 119.914 -0.004 0.000 3.102 30 V HA 1.050 5.169 4.120 -0.002 0.000 0.312 30 V C 0.670 176.784 176.094 0.034 0.000 1.135 30 V CA 0.033 62.343 62.300 0.016 0.000 1.022 30 V CB 0.748 32.575 31.823 0.007 0.000 1.056 30 V HN 0.818 nan 8.190 nan 0.000 0.436 31 G N 2.117 110.954 108.800 0.062 0.000 2.582 31 G HA2 -0.332 3.626 3.960 -0.002 0.000 0.288 31 G HA3 -0.332 3.626 3.960 -0.002 0.000 0.288 31 G C 0.604 175.551 174.900 0.079 0.000 1.247 31 G CA 0.885 46.040 45.100 0.092 0.000 0.972 31 G HN 1.117 nan 8.290 nan 0.000 0.557 32 N N 0.724 119.474 118.700 0.084 0.000 2.453 32 N HA -0.037 4.702 4.740 -0.002 0.000 0.183 32 N C 2.463 177.998 175.510 0.042 0.000 1.041 32 N CA 1.368 54.459 53.050 0.068 0.000 0.900 32 N CB -0.270 38.262 38.487 0.076 0.000 0.961 32 N HN 0.432 nan 8.380 nan 0.000 0.443 33 S N 0.561 116.281 115.700 0.033 0.000 2.419 33 S HA -0.060 4.409 4.470 -0.002 0.000 0.233 33 S C 1.737 176.337 174.600 0.000 0.000 1.016 33 S CA 0.497 58.703 58.200 0.010 0.000 0.974 33 S CB 0.167 63.365 63.200 -0.004 0.000 0.786 33 S HN 0.275 nan 8.310 nan 0.000 0.492 34 I N 0.533 121.110 120.570 0.011 0.000 3.616 34 I HA 0.357 4.526 4.170 -0.002 0.000 0.296 34 I C 2.003 178.129 176.117 0.015 0.000 1.226 34 I CA 0.352 61.656 61.300 0.007 0.000 1.394 34 I CB -0.540 37.467 38.000 0.011 0.000 1.171 34 I HN 0.105 nan 8.210 nan 0.000 0.442 35 A N 0.070 122.908 122.820 0.031 0.000 1.898 35 A HA -0.088 4.230 4.320 -0.002 0.000 0.216 35 A C 2.274 179.869 177.584 0.017 0.000 1.181 35 A CA 1.997 54.053 52.037 0.032 0.000 0.620 35 A CB -1.104 17.929 19.000 0.055 0.000 0.819 35 A HN 0.254 nan 8.150 nan 0.000 0.442 36 V N 1.250 121.175 119.914 0.017 0.000 2.255 36 V HA -0.168 3.950 4.120 -0.002 0.000 0.247 36 V C -0.052 176.036 176.094 -0.010 0.000 1.051 36 V CA 2.513 64.816 62.300 0.004 0.000 1.018 36 V CB -1.547 30.281 31.823 0.009 0.000 0.641 36 V HN 0.483 nan 8.190 nan 0.000 0.445 37 P HA -0.114 nan 4.420 nan 0.000 0.221 37 P C 1.524 178.810 177.300 -0.022 0.000 1.150 37 P CA 2.005 65.094 63.100 -0.018 0.000 0.800 37 P CB 0.008 31.698 31.700 -0.017 0.000 0.787 38 A N 0.247 123.056 122.820 -0.018 0.000 1.898 38 A HA -0.105 4.214 4.320 -0.002 0.000 0.216 38 A C 2.356 179.922 177.584 -0.029 0.000 1.181 38 A CA 1.140 53.163 52.037 -0.024 0.000 0.620 38 A CB -1.455 17.536 19.000 -0.015 0.000 0.819 38 A HN 0.098 nan 8.150 nan 0.000 0.442 39 I N -0.481 120.074 120.570 -0.024 0.000 2.252 39 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 39 I C 2.241 178.335 176.117 -0.038 0.000 1.102 39 I CA 1.102 62.384 61.300 -0.030 0.000 1.385 39 I CB -0.228 37.757 38.000 -0.024 0.000 1.064 39 I HN 0.164 nan 8.210 nan 0.000 0.414 40 K N 0.792 121.170 120.400 -0.037 0.000 2.103 40 K HA -0.197 4.122 4.320 -0.002 0.000 0.207 40 K C 1.986 178.563 176.600 -0.039 0.000 1.048 40 K CA 1.362 57.624 56.287 -0.041 0.000 0.930 40 K CB -0.487 31.991 32.500 -0.037 0.000 0.716 40 K HN 0.501 nan 8.250 nan 0.000 0.444 41 Q N 0.461 120.238 119.800 -0.038 0.000 2.181 41 Q HA -0.077 4.262 4.340 -0.002 0.000 0.205 41 Q C 1.301 177.276 176.000 -0.041 0.000 0.980 41 Q CA 0.832 56.611 55.803 -0.041 0.000 0.862 41 Q CB -0.092 28.619 28.738 -0.045 0.000 0.905 41 Q HN 0.349 nan 8.270 nan 0.000 0.429 42 N N -0.557 118.118 118.700 -0.041 0.000 2.449 42 N HA 0.004 4.743 4.740 -0.002 0.000 0.191 42 N C 0.587 176.074 175.510 -0.037 0.000 1.161 42 N CA 0.844 53.869 53.050 -0.040 0.000 0.863 42 N CB 0.928 39.390 38.487 -0.042 0.000 0.980 42 N HN 0.363 nan 8.380 nan 0.000 0.458 43 G N 0.960 109.737 108.800 -0.038 0.000 2.147 43 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.244 43 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.244 43 G C -0.128 174.748 174.900 -0.041 0.000 1.005 43 G CA 0.060 45.139 45.100 -0.037 0.000 0.713 43 G HN 0.233 nan 8.290 nan 0.000 0.515 44 L N -0.408 120.786 121.223 -0.047 0.000 2.322 44 L HA 0.613 4.951 4.340 -0.002 0.000 0.269 44 L C 0.078 176.900 176.870 -0.080 0.000 1.012 44 L CA -1.385 53.421 54.840 -0.056 0.000 0.815 44 L CB 1.362 43.393 42.059 -0.048 0.000 1.295 44 L HN -0.017 nan 8.230 nan 0.000 0.438 45 N N 0.414 119.048 118.700 -0.110 0.000 2.466 45 N HA 0.665 5.404 4.740 -0.002 0.000 0.294 45 N C -1.298 174.078 175.510 -0.224 0.000 1.129 45 N CA -0.309 52.633 53.050 -0.181 0.000 0.931 45 N CB 2.698 41.050 38.487 -0.225 0.000 1.193 45 N HN 0.302 nan 8.380 nan 0.000 0.500 46 V N 1.605 121.344 119.914 -0.292 0.000 3.048 46 V HA 0.544 4.663 4.120 -0.002 0.000 0.303 46 V C -1.812 174.112 176.094 -0.283 0.000 1.214 46 V CA -0.714 61.441 62.300 -0.241 0.000 0.984 46 V CB 1.527 33.302 31.823 -0.080 0.000 1.054 46 V HN 0.551 nan 8.190 nan 0.000 0.430 47 F N 4.717 124.679 119.950 0.019 0.000 2.444 47 F HA 0.822 5.348 4.527 -0.002 0.000 0.342 47 F C 0.634 176.436 175.800 0.003 0.000 1.121 47 F CA -0.379 57.623 58.000 0.003 0.000 0.997 47 F CB 2.062 41.067 39.000 0.008 0.000 1.130 47 F HN 0.731 nan 8.300 nan 0.000 0.454 48 A N 3.525 126.450 122.820 0.176 0.000 2.276 48 A HA 0.724 5.043 4.320 -0.002 0.000 0.316 48 A C -0.989 176.627 177.584 0.053 0.000 1.229 48 A CA -0.577 51.520 52.037 0.101 0.000 0.851 48 A CB 0.834 19.877 19.000 0.071 0.000 1.165 48 A HN 0.539 nan 8.150 nan 0.000 0.513 49 V N 5.834 125.789 119.914 0.069 0.000 2.350 49 V HA 0.368 4.487 4.120 -0.002 0.000 0.285 49 V C -2.201 174.012 176.094 0.199 0.000 1.014 49 V CA -1.556 60.777 62.300 0.056 0.000 0.831 49 V CB 1.538 33.343 31.823 -0.029 0.000 1.000 49 V HN 0.853 nan 8.190 nan 0.000 0.433 50 P HA 0.173 nan 4.420 nan 0.000 0.276 50 P C 0.538 178.063 177.300 0.374 0.000 1.230 50 P CA 0.029 63.284 63.100 0.258 0.000 0.776 50 P CB 1.472 33.290 31.700 0.198 0.000 0.888 51 T N -0.289 114.413 114.554 0.247 0.000 3.023 51 T HA 0.231 4.579 4.350 -0.002 0.000 0.249 51 T C 0.808 175.555 174.700 0.077 0.000 1.050 51 T CA 0.264 62.401 62.100 0.063 0.000 1.088 51 T CB -0.236 68.626 68.868 -0.010 0.000 0.946 51 T HN 0.414 nan 8.240 nan 0.000 0.480 52 V N -1.158 118.858 119.914 0.170 0.000 3.012 52 V HA 0.843 4.962 4.120 -0.002 0.000 0.307 52 V C -1.769 174.425 176.094 0.165 0.000 1.166 52 V CA -1.536 60.865 62.300 0.168 0.000 0.974 52 V CB 2.166 34.122 31.823 0.222 0.000 1.040 52 V HN 0.180 nan 8.190 nan 0.000 0.428 53 L N 4.125 125.443 121.223 0.158 0.000 2.401 53 L HA 0.704 5.043 4.340 -0.002 0.000 0.263 53 L C -0.959 176.001 176.870 0.150 0.000 1.004 53 L CA -0.016 54.916 54.840 0.153 0.000 0.881 53 L CB 0.733 42.896 42.059 0.173 0.000 1.219 53 L HN 0.783 nan 8.230 nan 0.000 0.441 54 L N 2.186 123.492 121.223 0.139 0.000 2.334 54 L HA 0.543 4.882 4.340 -0.002 0.000 0.270 54 L C 1.455 178.430 176.870 0.175 0.000 1.018 54 L CA -0.300 54.641 54.840 0.168 0.000 0.811 54 L CB 1.935 44.076 42.059 0.137 0.000 1.271 54 L HN 0.666 nan 8.230 nan 0.000 0.443 55 S N 0.018 115.854 115.700 0.227 0.000 2.406 55 S HA -0.004 4.465 4.470 -0.002 0.000 0.228 55 S C 0.429 175.160 174.600 0.218 0.000 1.020 55 S CA 0.457 58.793 58.200 0.226 0.000 0.965 55 S CB -0.415 62.976 63.200 0.319 0.000 0.798 55 S HN 0.867 nan 8.310 nan 0.000 0.488 56 N N -0.000 118.830 118.700 0.217 0.000 3.227 56 N HA 0.118 4.856 4.740 -0.002 0.000 0.241 56 N C -1.263 174.361 175.510 0.190 0.000 1.480 56 N CA -0.328 52.856 53.050 0.224 0.000 0.886 56 N CB 0.678 39.280 38.487 0.192 0.000 1.406 56 N HN 0.219 nan 8.380 nan 0.000 0.514 57 T N -2.356 112.337 114.554 0.232 0.000 2.903 57 T HA 0.182 4.531 4.350 -0.002 0.000 0.314 57 T C -1.852 172.787 174.700 -0.103 0.000 1.078 57 T CA -0.534 61.599 62.100 0.055 0.000 1.114 57 T CB 0.552 69.546 68.868 0.211 0.000 0.987 57 T HN 0.282 nan 8.240 nan 0.000 0.548 58 P HA -0.031 nan 4.420 nan 0.000 0.234 58 P C 1.240 178.182 177.300 -0.597 0.000 1.167 58 P CA 0.661 63.099 63.100 -1.104 0.000 0.763 58 P CB -0.081 30.753 31.700 -1.443 0.000 0.835 59 H N -2.369 116.551 119.070 -0.251 0.000 2.491 59 H HA -0.031 4.525 4.556 -0.001 0.000 0.290 59 H C 0.654 175.863 175.328 -0.198 0.000 1.050 59 H CA 0.745 56.645 56.048 -0.245 0.000 1.309 59 H CB -0.602 28.963 29.762 -0.328 0.000 1.392 59 H HN 0.242 nan 8.280 nan 0.000 0.554 60 Y N 1.281 121.615 120.300 0.056 0.000 2.258 60 Y HA -0.068 4.481 4.550 -0.002 0.000 0.345 60 Y C 1.862 177.798 175.900 0.060 0.000 1.303 60 Y CA -0.355 57.785 58.100 0.066 0.000 1.537 60 Y CB 0.565 39.072 38.460 0.079 0.000 1.383 60 Y HN -0.085 nan 8.280 nan 0.000 0.606 61 D N -0.424 120.120 120.400 0.240 0.000 2.182 61 D HA -0.092 4.547 4.640 -0.002 0.000 0.201 61 D C 0.389 176.751 176.300 0.105 0.000 0.986 61 D CA 1.718 55.797 54.000 0.132 0.000 0.847 61 D CB -0.134 40.728 40.800 0.103 0.000 0.942 61 D HN 0.594 nan 8.370 nan 0.000 0.467 62 T N -2.352 112.272 114.554 0.116 0.000 2.900 62 T HA 0.602 4.951 4.350 -0.002 0.000 0.303 62 T C -0.763 173.906 174.700 -0.052 0.000 1.142 62 T CA -1.127 60.932 62.100 -0.069 0.000 1.007 62 T CB 1.906 70.704 68.868 -0.118 0.000 1.156 62 T HN 0.055 nan 8.240 nan 0.000 0.490 63 F N -0.560 119.022 119.950 -0.613 0.000 2.665 63 F HA 0.809 5.337 4.527 0.001 0.000 0.308 63 F C -2.442 172.899 175.800 -0.766 0.000 1.112 63 F CA -1.619 56.095 58.000 -0.476 0.000 0.972 63 F CB 1.062 39.957 39.000 -0.176 0.000 1.295 63 F HN 0.701 nan 8.300 nan 0.000 0.440 64 Y N 1.160 121.497 120.300 0.062 0.000 2.581 64 Y HA 0.894 5.441 4.550 -0.004 0.000 0.345 64 Y C 0.493 176.448 175.900 0.092 0.000 1.036 64 Y CA -0.957 57.126 58.100 -0.029 0.000 1.042 64 Y CB 2.185 40.623 38.460 -0.037 0.000 1.289 64 Y HN 1.254 nan 8.280 nan 0.000 0.471 65 G N -0.520 108.406 108.800 0.211 0.000 2.384 65 G HA2 0.450 4.409 3.960 -0.002 0.000 0.668 65 G HA3 0.450 4.409 3.960 -0.002 0.000 0.668 65 G C -0.641 174.348 174.900 0.149 0.000 1.280 65 G CA -0.217 44.988 45.100 0.175 0.000 0.992 65 G HN 1.451 nan 8.290 nan 0.000 0.512 66 G N -1.613 107.264 108.800 0.129 0.000 2.561 66 G HA2 0.885 4.843 3.960 -0.002 0.000 0.310 66 G HA3 0.885 4.843 3.960 -0.002 0.000 0.310 66 G C -0.155 174.797 174.900 0.086 0.000 1.292 66 G CA 0.808 45.970 45.100 0.103 0.000 0.811 66 G HN 2.273 nan 8.290 nan 0.000 0.482 67 A N -0.067 122.779 122.820 0.043 0.000 2.440 67 A HA 0.559 4.877 4.320 -0.002 0.000 0.251 67 A C 0.436 178.002 177.584 -0.030 0.000 1.089 67 A CA -0.298 51.743 52.037 0.007 0.000 0.779 67 A CB -0.010 18.965 19.000 -0.043 0.000 1.022 67 A HN 0.528 nan 8.150 nan 0.000 0.492 68 I N 3.272 123.850 120.570 0.013 0.000 2.598 68 I HA 0.106 4.275 4.170 -0.002 0.000 0.284 68 I C -1.991 174.073 176.117 -0.088 0.000 1.140 68 I CA -1.802 59.538 61.300 0.066 0.000 1.420 68 I CB 0.239 38.422 38.000 0.305 0.000 1.387 68 I HN 0.375 nan 8.210 nan 0.000 0.553 69 P HA 0.006 nan 4.420 nan 0.000 0.264 69 P C 0.435 177.644 177.300 -0.152 0.000 1.183 69 P CA 0.070 62.948 63.100 -0.371 0.000 0.763 69 P CB 0.606 31.794 31.700 -0.855 0.000 0.807 70 D N 2.086 122.420 120.400 -0.111 0.000 2.157 70 D HA -0.241 4.398 4.640 -0.002 0.000 0.191 70 D C 1.604 177.921 176.300 0.028 0.000 1.004 70 D CA 1.591 55.582 54.000 -0.014 0.000 0.854 70 D CB -0.290 40.483 40.800 -0.044 0.000 0.936 70 D HN 0.611 nan 8.370 nan 0.000 0.446 71 E N -0.792 119.402 120.200 -0.010 0.000 2.085 71 E HA -0.184 4.165 4.350 -0.002 0.000 0.194 71 E C 1.931 178.585 176.600 0.090 0.000 0.994 71 E CA 1.016 57.442 56.400 0.045 0.000 0.801 71 E CB -0.057 29.689 29.700 0.076 0.000 0.743 71 E HN 0.290 nan 8.360 nan 0.000 0.453 72 W N 0.039 121.194 121.300 -0.240 0.000 2.378 72 W HA -0.109 4.550 4.660 -0.002 0.000 0.313 72 W C 2.172 178.149 176.519 -0.903 0.000 1.197 72 W CA 0.460 57.475 57.345 -0.550 0.000 1.304 72 W CB -1.477 27.736 29.460 -0.411 0.000 1.148 72 W HN 0.164 nan 8.180 nan 0.000 0.494 73 F N 1.143 120.890 119.950 -0.339 0.000 2.069 73 F HA -0.296 4.230 4.527 -0.002 0.000 0.298 73 F C 2.772 178.425 175.800 -0.245 0.000 1.113 73 F CA 2.361 60.210 58.000 -0.251 0.000 1.214 73 F CB -1.082 37.865 39.000 -0.089 0.000 0.978 73 F HN -0.175 nan 8.300 nan 0.000 0.474 74 S N -0.201 115.412 115.700 -0.145 0.000 2.382 74 S HA -0.119 4.349 4.470 -0.002 0.000 0.228 74 S C 2.343 176.783 174.600 -0.267 0.000 1.027 74 S CA 1.415 59.488 58.200 -0.210 0.000 0.991 74 S CB -1.166 61.999 63.200 -0.059 0.000 0.823 74 S HN 0.564 nan 8.310 nan 0.000 0.469 75 G N -0.541 108.106 108.800 -0.256 0.000 2.402 75 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.216 75 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.216 75 G C 1.211 176.006 174.900 -0.176 0.000 1.162 75 G CA 0.776 45.751 45.100 -0.209 0.000 0.777 75 G HN 0.672 nan 8.290 nan 0.000 0.539 76 Y N 0.430 120.587 120.300 -0.238 0.000 2.165 76 Y HA -0.091 4.457 4.550 -0.002 0.000 0.286 76 Y C 2.819 178.451 175.900 -0.446 0.000 1.155 76 Y CA 0.343 58.263 58.100 -0.301 0.000 1.164 76 Y CB -0.210 38.081 38.460 -0.282 0.000 0.978 76 Y HN 0.078 nan 8.280 nan 0.000 0.513 77 L N -0.192 120.705 121.223 -0.545 0.000 2.027 77 L HA -0.214 4.125 4.340 -0.002 0.000 0.206 77 L C 2.636 179.217 176.870 -0.481 0.000 1.074 77 L CA 1.351 55.588 54.840 -1.004 0.000 0.745 77 L CB -0.547 40.485 42.059 -1.712 0.000 0.898 77 L HN 0.142 nan 8.230 nan 0.000 0.433 78 R N 0.484 120.831 120.500 -0.255 0.000 2.105 78 R HA -0.177 4.162 4.340 -0.002 0.000 0.239 78 R C 2.299 178.609 176.300 0.017 0.000 1.135 78 R CA 1.391 57.493 56.100 0.003 0.000 0.967 78 R CB -0.229 30.063 30.300 -0.013 0.000 0.861 78 R HN 0.348 nan 8.270 nan 0.000 0.442 79 A N 0.967 123.757 122.820 -0.051 0.000 1.933 79 A HA -0.118 4.200 4.320 -0.002 0.000 0.218 79 A C 2.137 179.685 177.584 -0.061 0.000 1.175 79 A CA 1.164 53.171 52.037 -0.050 0.000 0.628 79 A CB -0.488 18.476 19.000 -0.060 0.000 0.814 79 A HN 0.366 nan 8.150 nan 0.000 0.444 80 L N -1.047 120.134 121.223 -0.070 0.000 2.191 80 L HA -0.253 4.086 4.340 -0.002 0.000 0.212 80 L C 2.799 179.700 176.870 0.052 0.000 1.103 80 L CA 1.434 56.228 54.840 -0.076 0.000 0.769 80 L CB -0.503 41.554 42.059 -0.003 0.000 0.908 80 L HN 0.533 nan 8.230 nan 0.000 0.438 81 Q N -0.243 119.638 119.800 0.135 0.000 2.061 81 Q HA -0.140 4.199 4.340 -0.002 0.000 0.195 81 Q C 2.032 178.073 176.000 0.068 0.000 0.967 81 Q CA 1.023 56.906 55.803 0.134 0.000 0.829 81 Q CB -0.004 28.842 28.738 0.180 0.000 0.900 81 Q HN 0.471 nan 8.270 nan 0.000 0.450 82 E N 0.518 120.746 120.200 0.047 0.000 2.209 82 E HA -0.186 4.162 4.350 -0.002 0.000 0.196 82 E C 1.756 178.360 176.600 0.006 0.000 0.993 82 E CA 0.665 57.078 56.400 0.022 0.000 0.819 82 E CB 0.031 29.738 29.700 0.011 0.000 0.745 82 E HN 0.019 nan 8.360 nan 0.000 0.477 83 R N 0.744 121.239 120.500 -0.009 0.000 2.297 83 R HA -0.017 4.322 4.340 -0.002 0.000 0.197 83 R C -0.243 176.059 176.300 0.004 0.000 0.943 83 R CA 0.445 56.532 56.100 -0.022 0.000 1.038 83 R CB 0.032 30.288 30.300 -0.073 0.000 0.957 83 R HN 0.022 nan 8.270 nan 0.000 0.484 84 D N -1.745 118.670 120.400 0.026 0.000 2.723 84 D HA -0.210 4.428 4.640 -0.002 0.000 0.236 84 D C -0.312 176.033 176.300 0.074 0.000 1.138 84 D CA 0.870 54.901 54.000 0.052 0.000 0.676 84 D CB -0.970 39.855 40.800 0.042 0.000 1.069 84 D HN 0.319 nan 8.370 nan 0.000 0.430 85 A N -0.069 122.795 122.820 0.073 0.000 2.460 85 A HA 0.427 4.746 4.320 -0.002 0.000 0.258 85 A C 1.421 179.159 177.584 0.257 0.000 1.300 85 A CA -0.273 51.853 52.037 0.149 0.000 0.913 85 A CB 0.219 19.219 19.000 -0.000 0.000 1.031 85 A HN 0.388 nan 8.150 nan 0.000 0.512 86 L N -0.821 120.516 121.223 0.191 0.000 2.965 86 L HA 0.196 4.535 4.340 -0.002 0.000 0.254 86 L C 1.604 178.599 176.870 0.208 0.000 1.220 86 L CA -0.415 54.535 54.840 0.185 0.000 1.023 86 L CB 0.007 42.151 42.059 0.141 0.000 1.355 86 L HN 0.175 nan 8.230 nan 0.000 0.545 87 R N 0.603 121.209 120.500 0.176 0.000 2.152 87 R HA -0.077 4.262 4.340 -0.002 0.000 0.232 87 R C 1.235 177.620 176.300 0.142 0.000 1.117 87 R CA 0.966 57.157 56.100 0.153 0.000 0.981 87 R CB -0.054 30.305 30.300 0.098 0.000 0.870 87 R HN 0.470 nan 8.270 nan 0.000 0.451 88 Q N 0.335 120.202 119.800 0.111 0.000 2.247 88 Q HA 0.134 4.473 4.340 -0.002 0.000 0.211 88 Q C 0.253 176.279 176.000 0.042 0.000 0.861 88 Q CA -0.422 55.423 55.803 0.069 0.000 0.949 88 Q CB 0.083 28.843 28.738 0.038 0.000 1.115 88 Q HN 0.086 nan 8.270 nan 0.000 0.507 89 L N 1.976 123.211 121.223 0.018 0.000 2.559 89 L HA -0.078 4.261 4.340 -0.002 0.000 0.274 89 L C 0.880 177.708 176.870 -0.070 0.000 1.205 89 L CA 1.071 55.860 54.840 -0.085 0.000 0.907 89 L CB 0.306 42.180 42.059 -0.309 0.000 1.153 89 L HN 0.014 nan 8.230 nan 0.000 0.490 90 R N 3.221 123.700 120.500 -0.035 0.000 2.517 90 R HA 0.575 4.914 4.340 -0.002 0.000 0.265 90 R C -0.503 175.797 176.300 0.000 0.000 0.921 90 R CA 0.287 56.385 56.100 -0.004 0.000 1.054 90 R CB 0.686 30.994 30.300 0.013 0.000 1.340 90 R HN 0.689 nan 8.270 nan 0.000 0.551 91 A N 0.337 123.156 122.820 -0.002 0.000 2.605 91 A HA 0.629 4.948 4.320 -0.002 0.000 0.294 91 A C -1.575 176.039 177.584 0.050 0.000 1.062 91 A CA -0.524 51.529 52.037 0.027 0.000 0.682 91 A CB 1.874 20.902 19.000 0.048 0.000 1.278 91 A HN -0.071 nan 8.150 nan 0.000 0.410 92 V N 1.794 121.753 119.914 0.075 0.000 2.525 92 V HA 0.678 4.797 4.120 -0.002 0.000 0.299 92 V C 0.042 176.216 176.094 0.133 0.000 1.034 92 V CA 0.023 62.403 62.300 0.133 0.000 0.863 92 V CB 1.909 33.836 31.823 0.174 0.000 0.999 92 V HN 1.253 nan 8.190 nan 0.000 0.423 93 T N 0.602 115.242 114.554 0.144 0.000 2.859 93 T HA 0.766 5.115 4.350 -0.002 0.000 0.281 93 T C -0.142 174.659 174.700 0.168 0.000 1.005 93 T CA -0.544 61.640 62.100 0.140 0.000 1.025 93 T CB 1.739 70.682 68.868 0.124 0.000 0.977 93 T HN 0.803 nan 8.240 nan 0.000 0.458 94 T N -0.089 114.568 114.554 0.171 0.000 2.841 94 T HA 0.802 5.151 4.350 -0.002 0.000 0.283 94 T C 0.420 175.240 174.700 0.201 0.000 1.000 94 T CA -0.361 61.860 62.100 0.202 0.000 0.977 94 T CB 1.590 70.594 68.868 0.227 0.000 0.979 94 T HN 1.007 nan 8.240 nan 0.000 0.446 95 G N 0.978 109.908 108.800 0.217 0.000 3.291 95 G HA2 0.426 4.385 3.960 -0.002 0.000 0.173 95 G HA3 0.426 4.385 3.960 -0.002 0.000 0.173 95 G C -1.139 173.918 174.900 0.263 0.000 1.099 95 G CA -1.018 44.222 45.100 0.232 0.000 0.794 95 G HN 0.806 nan 8.290 nan 0.000 0.651 96 Y N 2.043 122.443 120.300 0.166 0.000 2.729 96 Y HA 0.331 4.879 4.550 -0.002 0.000 0.331 96 Y C 0.313 176.283 175.900 0.115 0.000 1.208 96 Y CA 0.172 58.367 58.100 0.158 0.000 1.521 96 Y CB 0.240 38.785 38.460 0.142 0.000 1.233 96 Y HN 0.032 nan 8.280 nan 0.000 0.539 97 M N 5.254 124.644 119.600 -0.349 0.000 2.472 97 M HA 0.284 4.763 4.480 -0.002 0.000 0.331 97 M C 1.137 177.162 176.300 -0.459 0.000 1.170 97 M CA -0.211 54.908 55.300 -0.302 0.000 1.009 97 M CB 1.375 33.807 32.600 -0.279 0.000 1.672 97 M HN 0.832 nan 8.290 nan 0.000 0.453 98 G N 1.343 109.974 108.800 -0.283 0.000 2.408 98 G HA2 0.041 4.000 3.960 -0.002 0.000 0.213 98 G HA3 0.041 4.000 3.960 -0.002 0.000 0.213 98 G C 0.463 175.238 174.900 -0.209 0.000 1.177 98 G CA 0.880 45.867 45.100 -0.188 0.000 0.802 98 G HN 0.715 nan 8.290 nan 0.000 0.533 99 T N -4.451 109.948 114.554 -0.258 0.000 2.864 99 T HA 0.645 4.994 4.350 -0.002 0.000 0.299 99 T C 1.152 175.706 174.700 -0.245 0.000 1.166 99 T CA 0.354 62.325 62.100 -0.215 0.000 1.007 99 T CB 1.702 70.461 68.868 -0.183 0.000 1.219 99 T HN 0.348 nan 8.240 nan 0.000 0.506 100 A N 1.343 124.045 122.820 -0.196 0.000 1.933 100 A HA 0.004 4.322 4.320 -0.002 0.000 0.218 100 A C 2.501 179.961 177.584 -0.206 0.000 1.175 100 A CA 2.318 54.236 52.037 -0.197 0.000 0.628 100 A CB -1.487 17.436 19.000 -0.127 0.000 0.814 100 A HN 1.385 nan 8.150 nan 0.000 0.444 101 S N -0.242 115.349 115.700 -0.181 0.000 2.399 101 S HA -0.270 4.199 4.470 -0.002 0.000 0.231 101 S C 1.905 176.405 174.600 -0.167 0.000 1.022 101 S CA 1.468 59.567 58.200 -0.169 0.000 0.983 101 S CB -0.567 62.555 63.200 -0.130 0.000 0.803 101 S HN 0.709 nan 8.310 nan 0.000 0.480 102 Q N 0.726 120.382 119.800 -0.240 0.000 2.079 102 Q HA 0.088 4.426 4.340 -0.002 0.000 0.200 102 Q C 2.279 178.208 176.000 -0.118 0.000 0.974 102 Q CA 1.470 57.082 55.803 -0.318 0.000 0.840 102 Q CB -0.417 27.847 28.738 -0.789 0.000 0.898 102 Q HN 0.598 nan 8.270 nan 0.000 0.430 103 I N 0.934 121.387 120.570 -0.194 0.000 2.226 103 I HA -0.301 3.868 4.170 -0.002 0.000 0.245 103 I C 2.538 178.593 176.117 -0.104 0.000 1.100 103 I CA 1.206 62.419 61.300 -0.144 0.000 1.374 103 I CB -0.261 37.570 38.000 -0.282 0.000 1.057 103 I HN 0.178 nan 8.210 nan 0.000 0.413 104 K N 1.582 121.832 120.400 -0.250 0.000 2.057 104 K HA -0.165 4.154 4.320 -0.002 0.000 0.207 104 K C 2.123 178.625 176.600 -0.163 0.000 1.049 104 K CA 1.457 57.475 56.287 -0.448 0.000 0.931 104 K CB -0.068 32.022 32.500 -0.684 0.000 0.714 104 K HN 0.220 nan 8.250 nan 0.000 0.440 105 I N 1.078 121.623 120.570 -0.042 0.000 2.226 105 I HA -0.269 3.900 4.170 -0.002 0.000 0.245 105 I C 2.306 178.519 176.117 0.159 0.000 1.100 105 I CA 0.561 61.904 61.300 0.072 0.000 1.374 105 I CB -0.225 37.867 38.000 0.153 0.000 1.057 105 I HN 0.238 nan 8.210 nan 0.000 0.413 106 L N 1.209 122.574 121.223 0.235 0.000 2.017 106 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 106 L C 2.565 179.604 176.870 0.282 0.000 1.073 106 L CA 2.162 57.176 54.840 0.291 0.000 0.745 106 L CB -0.893 41.366 42.059 0.333 0.000 0.894 106 L HN 0.188 nan 8.230 nan 0.000 0.432 107 A N -0.684 122.248 122.820 0.187 0.000 1.883 107 A HA -0.261 4.058 4.320 -0.002 0.000 0.217 107 A C 2.169 179.855 177.584 0.170 0.000 1.186 107 A CA 1.971 54.116 52.037 0.180 0.000 0.624 107 A CB -0.727 18.391 19.000 0.198 0.000 0.822 107 A HN 0.617 nan 8.150 nan 0.000 0.444 108 E N -1.778 118.511 120.200 0.149 0.000 2.085 108 E HA -0.250 4.099 4.350 -0.002 0.000 0.194 108 E C 1.742 178.448 176.600 0.176 0.000 0.994 108 E CA 1.399 57.880 56.400 0.136 0.000 0.801 108 E CB -0.270 29.491 29.700 0.101 0.000 0.743 108 E HN 0.849 nan 8.360 nan 0.000 0.453 109 W N 1.400 122.711 121.300 0.019 0.000 2.358 109 W HA -0.163 4.497 4.660 -0.001 0.000 0.303 109 W C 1.690 178.225 176.519 0.026 0.000 1.208 109 W CA 1.355 58.705 57.345 0.008 0.000 1.274 109 W CB -0.305 29.143 29.460 -0.020 0.000 1.138 109 W HN -0.023 nan 8.180 nan 0.000 0.515 110 L N -0.405 120.885 121.223 0.112 0.000 2.046 110 L HA -0.235 4.104 4.340 -0.002 0.000 0.208 110 L C 2.422 179.242 176.870 -0.082 0.000 1.077 110 L CA 1.842 56.639 54.840 -0.071 0.000 0.747 110 L CB -1.337 40.770 42.059 0.079 0.000 0.896 110 L HN -0.108 nan 8.230 nan 0.000 0.432 111 T N -0.143 114.410 114.554 -0.001 0.000 2.788 111 T HA -0.166 4.183 4.350 -0.002 0.000 0.268 111 T C 1.981 176.658 174.700 -0.038 0.000 1.044 111 T CA 1.284 63.383 62.100 -0.002 0.000 1.139 111 T CB -0.181 68.710 68.868 0.039 0.000 0.867 111 T HN 0.455 nan 8.240 nan 0.000 0.454 112 A N 1.120 123.904 122.820 -0.061 0.000 1.898 112 A HA 0.070 4.389 4.320 -0.002 0.000 0.216 112 A C 2.298 179.803 177.584 -0.131 0.000 1.181 112 A CA 0.988 52.977 52.037 -0.079 0.000 0.620 112 A CB -0.729 18.233 19.000 -0.063 0.000 0.819 112 A HN 0.453 nan 8.150 nan 0.000 0.442 113 L N -0.917 120.159 121.223 -0.245 0.000 2.017 113 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 113 L C 2.786 179.630 176.870 -0.044 0.000 1.073 113 L CA 1.593 56.313 54.840 -0.200 0.000 0.745 113 L CB -0.590 41.210 42.059 -0.432 0.000 0.894 113 L HN 0.376 nan 8.230 nan 0.000 0.432 114 R N 0.448 120.912 120.500 -0.061 0.000 2.204 114 R HA -0.225 4.114 4.340 -0.002 0.000 0.253 114 R C 2.140 178.426 176.300 -0.023 0.000 1.172 114 R CA 1.437 57.526 56.100 -0.018 0.000 0.994 114 R CB -0.381 29.906 30.300 -0.023 0.000 0.874 114 R HN 0.459 nan 8.270 nan 0.000 0.462 115 K N -0.053 120.322 120.400 -0.041 0.000 2.283 115 K HA -0.100 4.218 4.320 -0.002 0.000 0.202 115 K C 0.701 177.252 176.600 -0.081 0.000 1.048 115 K CA 1.114 57.371 56.287 -0.049 0.000 0.948 115 K CB 0.167 32.641 32.500 -0.044 0.000 0.742 115 K HN 0.181 nan 8.250 nan 0.000 0.458 116 D N -1.171 119.154 120.400 -0.124 0.000 2.449 116 D HA 0.032 4.671 4.640 -0.002 0.000 0.210 116 D C 0.085 176.104 176.300 -0.468 0.000 1.094 116 D CA 0.424 54.261 54.000 -0.271 0.000 0.846 116 D CB 0.503 41.114 40.800 -0.316 0.000 1.003 116 D HN 0.174 nan 8.370 nan 0.000 0.504 117 H N 0.856 119.889 119.070 -0.062 0.000 2.336 117 H HA 0.168 4.723 4.556 -0.002 0.000 0.230 117 H C -1.667 173.635 175.328 -0.043 0.000 1.426 117 H CA -1.204 54.813 56.048 -0.052 0.000 1.359 117 H CB 1.542 31.262 29.762 -0.070 0.000 1.555 117 H HN 0.006 nan 8.280 nan 0.000 0.512 118 P HA -0.151 nan 4.420 nan 0.000 0.218 118 P C 0.565 177.883 177.300 0.029 0.000 1.146 118 P CA 1.163 64.272 63.100 0.015 0.000 0.813 118 P CB 0.572 32.269 31.700 -0.004 0.000 0.778 119 D N -0.658 119.770 120.400 0.046 0.000 2.342 119 D HA 0.082 4.721 4.640 -0.002 0.000 0.221 119 D C 0.703 177.032 176.300 0.047 0.000 1.101 119 D CA -0.368 53.658 54.000 0.044 0.000 0.837 119 D CB -0.072 40.754 40.800 0.044 0.000 0.938 119 D HN 0.132 nan 8.370 nan 0.000 0.508 120 L N 2.069 123.322 121.223 0.050 0.000 2.559 120 L HA -0.019 4.320 4.340 -0.002 0.000 0.274 120 L C -0.384 176.496 176.870 0.018 0.000 1.205 120 L CA -0.055 54.797 54.840 0.021 0.000 0.907 120 L CB 0.379 42.432 42.059 -0.010 0.000 1.153 120 L HN -0.125 nan 8.230 nan 0.000 0.490 121 L N 7.751 128.990 121.223 0.026 0.000 2.259 121 L HA 0.454 4.793 4.340 -0.002 0.000 0.288 121 L C -0.481 176.410 176.870 0.035 0.000 1.051 121 L CA 0.072 54.937 54.840 0.043 0.000 0.824 121 L CB 0.085 42.191 42.059 0.078 0.000 1.206 121 L HN 0.492 nan 8.230 nan 0.000 0.429 122 I N 6.260 126.836 120.570 0.011 0.000 2.304 122 I HA 0.319 4.488 4.170 -0.002 0.000 0.291 122 I C -0.006 176.100 176.117 -0.019 0.000 1.018 122 I CA -0.072 61.237 61.300 0.015 0.000 1.260 122 I CB 1.151 39.157 38.000 0.011 0.000 1.390 122 I HN 0.653 nan 8.210 nan 0.000 0.475 123 M N 8.811 128.425 119.600 0.023 0.000 2.181 123 M HA 0.519 4.998 4.480 -0.002 0.000 0.323 123 M C -1.173 175.150 176.300 0.038 0.000 1.004 123 M CA -0.732 54.566 55.300 -0.003 0.000 0.941 123 M CB 1.578 34.245 32.600 0.111 0.000 1.579 123 M HN 0.441 nan 8.290 nan 0.000 0.427 124 V N 2.103 122.011 119.914 -0.009 0.000 2.495 124 V HA 0.624 4.743 4.120 -0.002 0.000 0.298 124 V C -1.225 174.883 176.094 0.024 0.000 1.031 124 V CA -0.532 61.796 62.300 0.047 0.000 0.871 124 V CB 1.790 33.652 31.823 0.064 0.000 0.988 124 V HN 0.828 nan 8.190 nan 0.000 0.432 125 D N 6.228 126.670 120.400 0.069 0.000 2.373 125 D HA 0.512 5.151 4.640 -0.002 0.000 0.227 125 D C -2.516 173.744 176.300 -0.068 0.000 1.091 125 D CA -2.242 51.790 54.000 0.054 0.000 0.840 125 D CB 2.061 42.944 40.800 0.140 0.000 1.060 125 D HN 0.518 nan 8.370 nan 0.000 0.502 126 P HA 0.072 nan 4.420 nan 0.000 0.226 126 P C -0.366 176.725 177.300 -0.348 0.000 1.783 126 P CA -0.382 62.316 63.100 -0.669 0.000 0.980 126 P CB 0.050 31.391 31.700 -0.599 0.000 1.967 127 V N 2.625 122.484 119.914 -0.093 0.000 2.420 127 V HA 0.002 4.121 4.120 -0.002 0.000 0.274 127 V C 1.515 177.603 176.094 -0.010 0.000 1.003 127 V CA 1.072 63.403 62.300 0.050 0.000 1.092 127 V CB -0.451 31.515 31.823 0.240 0.000 1.002 127 V HN 0.388 nan 8.190 nan 0.000 0.473 128 I N 2.497 122.985 120.570 -0.137 0.000 4.193 128 I HA 0.523 4.692 4.170 -0.002 0.000 0.287 128 I C 1.202 177.032 176.117 -0.479 0.000 1.175 128 I CA 0.762 61.956 61.300 -0.176 0.000 1.320 128 I CB 0.985 38.946 38.000 -0.066 0.000 1.523 128 I HN 0.763 nan 8.210 nan 0.000 0.450 129 G N 0.090 108.635 108.800 -0.426 0.000 2.399 129 G HA2 0.247 4.205 3.960 -0.002 0.000 0.256 129 G HA3 0.247 4.205 3.960 -0.002 0.000 0.256 129 G C -2.188 172.747 174.900 0.057 0.000 1.236 129 G CA -0.163 44.611 45.100 -0.543 0.000 0.914 129 G HN 0.118 nan 8.290 nan 0.000 0.482 130 D N -1.989 118.346 120.400 -0.109 0.000 2.838 130 D HA 0.523 5.162 4.640 -0.002 0.000 0.334 130 D C -1.194 174.649 176.300 -0.761 0.000 1.315 130 D CA -0.594 53.313 54.000 -0.156 0.000 0.917 130 D CB 1.892 42.712 40.800 0.034 0.000 1.435 130 D HN 0.550 nan 8.370 nan 0.000 0.517 131 I N 1.441 121.774 120.570 -0.395 0.000 2.291 131 I HA 0.353 4.522 4.170 -0.002 0.000 0.290 131 I C -0.980 175.013 176.117 -0.207 0.000 1.050 131 I CA 0.194 61.264 61.300 -0.382 0.000 1.245 131 I CB 0.057 37.992 38.000 -0.109 0.000 1.405 131 I HN 0.545 nan 8.210 nan 0.000 0.478 132 D N 2.907 123.176 120.400 -0.218 0.000 1.520 132 D HA -0.114 4.525 4.640 -0.002 0.000 0.776 132 D C 0.543 176.785 176.300 -0.097 0.000 0.570 132 D CA 0.805 54.737 54.000 -0.112 0.000 1.290 132 D CB -0.231 40.525 40.800 -0.074 0.000 1.181 132 D HN 0.473 nan 8.370 nan 0.000 0.425 133 S N -0.856 114.763 115.700 -0.136 0.000 2.551 133 S HA 0.555 5.024 4.470 -0.002 0.000 0.276 133 S C 1.333 175.858 174.600 -0.124 0.000 1.051 133 S CA 1.134 59.285 58.200 -0.081 0.000 1.377 133 S CB 1.606 64.793 63.200 -0.022 0.000 1.208 133 S HN 1.221 nan 8.310 nan 0.000 0.656 134 G N 2.843 111.447 108.800 -0.327 0.000 2.603 134 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.245 134 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.245 134 G C -0.428 174.349 174.900 -0.205 0.000 1.195 134 G CA -0.360 44.435 45.100 -0.508 0.000 0.953 134 G HN 0.755 nan 8.290 nan 0.000 0.566 135 I N 2.568 123.194 120.570 0.092 0.000 2.483 135 I HA 0.240 4.409 4.170 -0.002 0.000 0.291 135 I C 1.053 177.205 176.117 0.059 0.000 1.112 135 I CA 0.100 61.452 61.300 0.086 0.000 1.350 135 I CB 0.140 38.215 38.000 0.124 0.000 1.419 135 I HN 0.577 nan 8.210 nan 0.000 0.523 136 Y N 6.297 126.654 120.300 0.095 0.000 2.571 136 Y HA 0.506 5.055 4.550 -0.002 0.000 0.275 136 Y C 0.140 176.104 175.900 0.106 0.000 1.179 136 Y CA -1.129 57.015 58.100 0.073 0.000 1.242 136 Y CB -0.999 37.496 38.460 0.059 0.000 1.126 136 Y HN 0.283 nan 8.280 nan 0.000 0.524 137 V N -2.451 117.554 119.914 0.152 0.000 3.182 137 V HA 0.561 4.680 4.120 -0.002 0.000 0.311 137 V C -0.067 176.060 176.094 0.054 0.000 1.221 137 V CA -2.155 60.227 62.300 0.137 0.000 1.060 137 V CB 1.197 33.012 31.823 -0.014 0.000 1.164 137 V HN -0.068 nan 8.190 nan 0.000 0.466 138 K N 1.785 122.186 120.400 0.001 0.000 2.491 138 K HA 0.168 4.487 4.320 -0.002 0.000 0.279 138 K C -1.935 174.658 176.600 -0.013 0.000 1.026 138 K CA -0.599 55.680 56.287 -0.014 0.000 1.070 138 K CB 0.587 33.050 32.500 -0.063 0.000 0.887 138 K HN 0.534 nan 8.250 nan 0.000 0.481 139 P HA -0.186 nan 4.420 nan 0.000 0.218 139 P C -0.109 177.190 177.300 -0.001 0.000 1.146 139 P CA 1.370 64.477 63.100 0.011 0.000 0.813 139 P CB 0.100 31.809 31.700 0.016 0.000 0.778 140 D N -1.626 118.761 120.400 -0.021 0.000 2.340 140 D HA -0.051 4.587 4.640 -0.002 0.000 0.220 140 D C 1.699 177.970 176.300 -0.050 0.000 1.039 140 D CA 0.302 54.285 54.000 -0.028 0.000 0.866 140 D CB -1.151 39.627 40.800 -0.037 0.000 0.913 140 D HN 0.160 nan 8.370 nan 0.000 0.523 141 L N 0.042 121.224 121.223 -0.068 0.000 2.017 141 L HA -0.058 4.281 4.340 -0.002 0.000 0.208 141 L C -0.277 176.577 176.870 -0.026 0.000 1.073 141 L CA 1.452 56.216 54.840 -0.126 0.000 0.745 141 L CB -1.765 40.227 42.059 -0.112 0.000 0.894 141 L HN 0.066 nan 8.230 nan 0.000 0.432 142 P HA -0.251 nan 4.420 nan 0.000 0.214 142 P C 1.412 178.771 177.300 0.099 0.000 1.169 142 P CA 1.560 64.736 63.100 0.127 0.000 0.908 142 P CB 0.068 31.793 31.700 0.041 0.000 0.791 143 E N -0.279 119.948 120.200 0.045 0.000 2.085 143 E HA -0.200 4.149 4.350 -0.002 0.000 0.194 143 E C 1.911 178.552 176.600 0.069 0.000 0.994 143 E CA 1.722 58.145 56.400 0.039 0.000 0.801 143 E CB -1.186 28.531 29.700 0.028 0.000 0.743 143 E HN 0.092 nan 8.360 nan 0.000 0.453 144 A N -0.575 122.278 122.820 0.056 0.000 1.933 144 A HA -0.177 4.142 4.320 -0.002 0.000 0.218 144 A C 2.047 179.687 177.584 0.094 0.000 1.175 144 A CA 1.586 53.680 52.037 0.095 0.000 0.628 144 A CB -0.946 18.001 19.000 -0.088 0.000 0.814 144 A HN 0.422 nan 8.150 nan 0.000 0.444 145 Y N -0.108 120.224 120.300 0.053 0.000 2.133 145 Y HA -0.138 4.411 4.550 -0.002 0.000 0.287 145 Y C 2.678 178.584 175.900 0.010 0.000 1.134 145 Y CA 1.691 59.808 58.100 0.029 0.000 1.133 145 Y CB -0.416 38.036 38.460 -0.012 0.000 0.987 145 Y HN 0.234 nan 8.280 nan 0.000 0.502 146 R N -0.541 120.054 120.500 0.159 0.000 2.096 146 R HA -0.186 4.153 4.340 -0.002 0.000 0.235 146 R C 2.141 178.430 176.300 -0.019 0.000 1.127 146 R CA 1.363 57.490 56.100 0.046 0.000 0.968 146 R CB -0.207 30.099 30.300 0.010 0.000 0.861 146 R HN 0.362 nan 8.270 nan 0.000 0.440 147 Q N -0.805 118.959 119.800 -0.059 0.000 2.089 147 Q HA -0.040 4.299 4.340 -0.002 0.000 0.195 147 Q C 1.689 177.454 176.000 -0.392 0.000 0.963 147 Q CA 1.595 57.227 55.803 -0.284 0.000 0.834 147 Q CB 0.102 28.558 28.738 -0.470 0.000 0.906 147 Q HN 0.420 nan 8.270 nan 0.000 0.452 148 Y N -1.084 119.226 120.300 0.016 0.000 2.422 148 Y HA -0.002 4.546 4.550 -0.002 0.000 0.291 148 Y C 1.938 177.864 175.900 0.044 0.000 1.144 148 Y CA 0.029 58.142 58.100 0.022 0.000 1.208 148 Y CB -0.170 38.296 38.460 0.011 0.000 1.195 148 Y HN -0.001 nan 8.280 nan 0.000 0.535 149 L N -0.071 121.290 121.223 0.229 0.000 2.049 149 L HA -0.033 4.306 4.340 -0.002 0.000 0.203 149 L C 2.159 179.114 176.870 0.141 0.000 1.074 149 L CA 1.281 56.239 54.840 0.198 0.000 0.749 149 L CB -0.969 41.247 42.059 0.263 0.000 0.907 149 L HN 0.248 nan 8.230 nan 0.000 0.439 150 L N -0.014 121.289 121.223 0.133 0.000 1.997 150 L HA -0.238 4.101 4.340 -0.002 0.000 0.216 150 L C -0.289 176.585 176.870 0.008 0.000 1.074 150 L CA 1.914 56.782 54.840 0.047 0.000 0.763 150 L CB -1.430 40.644 42.059 0.025 0.000 0.890 150 L HN 0.242 nan 8.230 nan 0.000 0.434 151 P HA -0.171 nan 4.420 nan 0.000 0.222 151 P C 1.497 178.795 177.300 -0.004 0.000 1.142 151 P CA 1.332 64.427 63.100 -0.009 0.000 0.788 151 P CB 0.100 31.790 31.700 -0.016 0.000 0.767 152 L N -2.704 118.528 121.223 0.015 0.000 2.513 152 L HA 0.213 4.552 4.340 -0.002 0.000 0.222 152 L C 1.181 178.042 176.870 -0.015 0.000 1.096 152 L CA -0.338 54.510 54.840 0.013 0.000 0.857 152 L CB -0.463 41.624 42.059 0.047 0.000 1.026 152 L HN -0.165 nan 8.230 nan 0.000 0.469 153 A N 0.076 122.876 122.820 -0.035 0.000 2.462 153 A HA 0.008 4.327 4.320 -0.002 0.000 0.243 153 A C 1.032 178.516 177.584 -0.166 0.000 1.076 153 A CA 0.028 52.007 52.037 -0.097 0.000 0.773 153 A CB 0.631 19.558 19.000 -0.122 0.000 1.010 153 A HN 0.345 nan 8.150 nan 0.000 0.493 154 Q N 1.456 121.120 119.800 -0.226 0.000 2.297 154 Q HA 0.261 4.600 4.340 -0.002 0.000 0.203 154 Q C 0.676 176.261 176.000 -0.691 0.000 0.931 154 Q CA 0.945 56.578 55.803 -0.283 0.000 0.885 154 Q CB 0.249 28.900 28.738 -0.145 0.000 0.991 154 Q HN 0.933 nan 8.270 nan 0.000 0.498 155 G N 0.859 109.094 108.800 -0.942 0.000 2.696 155 G HA2 0.557 4.516 3.960 -0.002 0.000 0.295 155 G HA3 0.557 4.516 3.960 -0.002 0.000 0.295 155 G C -1.215 173.106 174.900 -0.965 0.000 1.398 155 G CA -0.720 43.256 45.100 -1.873 0.000 0.920 155 G HN 0.312 nan 8.290 nan 0.000 0.492 156 I N -1.607 118.581 120.570 -0.636 0.000 2.934 156 I HA 0.854 5.023 4.170 -0.002 0.000 0.306 156 I C -0.159 176.000 176.117 0.069 0.000 1.110 156 I CA -1.125 60.057 61.300 -0.196 0.000 1.019 156 I CB 2.850 40.760 38.000 -0.151 0.000 1.227 156 I HN 0.492 nan 8.210 nan 0.000 0.434 157 T N 0.416 115.041 114.554 0.118 0.000 3.585 157 T HA 0.480 4.829 4.350 -0.002 0.000 0.252 157 T C -2.543 172.214 174.700 0.095 0.000 1.382 157 T CA -1.350 60.877 62.100 0.211 0.000 1.584 157 T CB 0.007 69.087 68.868 0.354 0.000 0.892 157 T HN 0.558 nan 8.240 nan 0.000 0.671 158 P HA 0.311 nan 4.420 nan 0.000 0.279 158 P C -0.516 176.793 177.300 0.015 0.000 1.252 158 P CA -0.418 62.678 63.100 -0.007 0.000 0.811 158 P CB 1.116 32.787 31.700 -0.048 0.000 1.035 159 N N 1.104 119.816 118.700 0.021 0.000 2.476 159 N HA 0.121 4.860 4.740 -0.002 0.000 0.287 159 N C 1.308 176.845 175.510 0.044 0.000 1.262 159 N CA -0.610 52.463 53.050 0.038 0.000 0.980 159 N CB -0.424 38.102 38.487 0.066 0.000 1.163 159 N HN 0.100 nan 8.380 nan 0.000 0.592 160 I N -0.764 119.843 120.570 0.062 0.000 2.127 160 I HA -0.215 3.954 4.170 -0.002 0.000 0.241 160 I C 2.005 178.173 176.117 0.084 0.000 1.075 160 I CA 1.440 62.778 61.300 0.064 0.000 1.334 160 I CB -1.097 36.947 38.000 0.073 0.000 1.040 160 I HN 0.554 nan 8.210 nan 0.000 0.405 161 F N 1.960 121.901 119.950 -0.014 0.000 2.126 161 F HA -0.252 4.274 4.527 -0.002 0.000 0.299 161 F C 2.509 178.287 175.800 -0.037 0.000 1.096 161 F CA 1.776 59.764 58.000 -0.020 0.000 1.255 161 F CB -0.071 38.919 39.000 -0.016 0.000 0.997 161 F HN 0.168 nan 8.300 nan 0.000 0.479 162 E N 0.022 120.177 120.200 -0.075 0.000 2.150 162 E HA -0.224 4.125 4.350 -0.002 0.000 0.193 162 E C 1.993 178.472 176.600 -0.201 0.000 0.985 162 E CA 1.172 57.458 56.400 -0.190 0.000 0.814 162 E CB -0.333 29.312 29.700 -0.092 0.000 0.752 162 E HN 0.381 nan 8.360 nan 0.000 0.466 163 L N 1.568 122.717 121.223 -0.125 0.000 2.141 163 L HA -0.129 4.210 4.340 -0.002 0.000 0.209 163 L C 1.822 178.613 176.870 -0.131 0.000 1.094 163 L CA 1.689 56.468 54.840 -0.102 0.000 0.763 163 L CB -0.089 41.941 42.059 -0.048 0.000 0.908 163 L HN 0.018 nan 8.230 nan 0.000 0.437 164 E N -0.619 119.478 120.200 -0.173 0.000 2.106 164 E HA -0.178 4.171 4.350 -0.002 0.000 0.192 164 E C 2.104 178.558 176.600 -0.244 0.000 0.984 164 E CA 1.035 57.325 56.400 -0.183 0.000 0.806 164 E CB -0.034 29.561 29.700 -0.175 0.000 0.750 164 E HN 0.396 nan 8.360 nan 0.000 0.458 165 I N 1.012 121.350 120.570 -0.387 0.000 2.315 165 I HA -0.194 3.975 4.170 -0.002 0.000 0.248 165 I C 2.298 178.301 176.117 -0.190 0.000 1.117 165 I CA 1.184 62.280 61.300 -0.340 0.000 1.404 165 I CB -0.790 36.937 38.000 -0.454 0.000 1.071 165 I HN 0.158 nan 8.210 nan 0.000 0.419 166 L N 0.239 121.359 121.223 -0.170 0.000 2.156 166 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 166 L C 2.395 179.214 176.870 -0.084 0.000 1.095 166 L CA 1.726 56.499 54.840 -0.110 0.000 0.770 166 L CB -0.678 41.313 42.059 -0.115 0.000 0.914 166 L HN 0.348 nan 8.230 nan 0.000 0.439 167 T N -4.763 109.738 114.554 -0.089 0.000 3.014 167 T HA 0.216 4.565 4.350 -0.002 0.000 0.250 167 T C 1.444 176.108 174.700 -0.060 0.000 1.060 167 T CA 0.461 62.523 62.100 -0.064 0.000 1.040 167 T CB 0.619 69.454 68.868 -0.054 0.000 0.971 167 T HN 0.360 nan 8.240 nan 0.000 0.497 168 G N 1.694 110.449 108.800 -0.076 0.000 2.198 168 G HA2 -0.232 3.726 3.960 -0.002 0.000 0.260 168 G HA3 -0.232 3.726 3.960 -0.002 0.000 0.260 168 G C -0.237 174.635 174.900 -0.047 0.000 1.025 168 G CA 0.294 45.356 45.100 -0.063 0.000 0.769 168 G HN 0.707 nan 8.290 nan 0.000 0.507 169 K N -0.133 120.237 120.400 -0.050 0.000 2.371 169 K HA 0.350 4.669 4.320 -0.002 0.000 0.251 169 K C -0.251 176.332 176.600 -0.028 0.000 0.934 169 K CA -1.085 55.182 56.287 -0.032 0.000 0.798 169 K CB 1.283 33.767 32.500 -0.027 0.000 1.204 169 K HN 0.091 nan 8.250 nan 0.000 0.427 170 N N 1.571 120.263 118.700 -0.013 0.000 2.468 170 N HA -0.015 4.724 4.740 -0.002 0.000 0.265 170 N C -0.596 174.914 175.510 0.000 0.000 1.199 170 N CA 0.114 53.164 53.050 -0.000 0.000 0.928 170 N CB 0.508 38.999 38.487 0.008 0.000 1.059 170 N HN 0.575 nan 8.380 nan 0.000 0.467 171 C N 3.919 123.223 119.300 0.006 0.000 2.849 171 C HA 0.336 4.795 4.460 -0.002 0.000 0.271 171 C C 1.707 176.709 174.990 0.019 0.000 1.519 171 C CA -0.552 58.470 59.018 0.008 0.000 1.783 171 C CB -0.860 26.880 27.740 0.001 0.000 2.869 171 C HN 0.706 nan 8.230 nan 0.000 0.527 172 R N 1.546 122.060 120.500 0.023 0.000 2.092 172 R HA 0.007 4.346 4.340 -0.002 0.000 0.231 172 R C 0.154 176.465 176.300 0.018 0.000 1.119 172 R CA 1.101 57.217 56.100 0.026 0.000 0.970 172 R CB -0.261 30.055 30.300 0.027 0.000 0.864 172 R HN 0.467 nan 8.270 nan 0.000 0.440 173 D N -0.224 120.184 120.400 0.013 0.000 2.255 173 D HA 0.032 4.671 4.640 -0.002 0.000 0.249 173 D C 1.209 177.514 176.300 0.008 0.000 1.078 173 D CA -0.239 53.767 54.000 0.009 0.000 0.896 173 D CB 1.076 41.880 40.800 0.007 0.000 1.194 173 D HN -0.112 nan 8.370 nan 0.000 0.429 174 L N 1.883 123.110 121.223 0.007 0.000 1.990 174 L HA -0.223 4.116 4.340 -0.002 0.000 0.213 174 L C 1.923 178.796 176.870 0.006 0.000 1.072 174 L CA 1.738 56.581 54.840 0.006 0.000 0.755 174 L CB -0.112 41.949 42.059 0.003 0.000 0.889 174 L HN 0.564 nan 8.230 nan 0.000 0.432 175 D N -1.598 118.805 120.400 0.005 0.000 2.182 175 D HA -0.186 4.453 4.640 -0.002 0.000 0.201 175 D C 1.778 178.080 176.300 0.004 0.000 0.986 175 D CA 1.601 55.603 54.000 0.004 0.000 0.847 175 D CB -0.073 40.728 40.800 0.003 0.000 0.942 175 D HN 0.305 nan 8.370 nan 0.000 0.467 176 S N 0.762 116.465 115.700 0.005 0.000 2.377 176 S HA 0.084 4.553 4.470 -0.002 0.000 0.223 176 S C 2.315 176.917 174.600 0.003 0.000 1.030 176 S CA 0.810 59.012 58.200 0.003 0.000 0.970 176 S CB -0.144 63.059 63.200 0.004 0.000 0.830 176 S HN 0.537 nan 8.310 nan 0.000 0.473 177 A N 1.694 124.517 122.820 0.006 0.000 1.902 177 A HA -0.029 4.289 4.320 -0.002 0.000 0.217 177 A C 2.052 179.641 177.584 0.009 0.000 1.181 177 A CA 1.131 53.172 52.037 0.007 0.000 0.623 177 A CB -0.739 18.268 19.000 0.011 0.000 0.818 177 A HN 0.466 nan 8.150 nan 0.000 0.443 178 I N -0.286 120.290 120.570 0.011 0.000 2.179 178 I HA -0.296 3.873 4.170 -0.002 0.000 0.242 178 I C 2.984 179.109 176.117 0.012 0.000 1.088 178 I CA 1.106 62.414 61.300 0.015 0.000 1.357 178 I CB -0.357 37.650 38.000 0.013 0.000 1.051 178 I HN 0.369 nan 8.210 nan 0.000 0.409 179 A N 0.734 123.558 122.820 0.007 0.000 1.877 179 A HA -0.161 4.158 4.320 -0.002 0.000 0.216 179 A C 2.560 180.144 177.584 0.001 0.000 1.186 179 A CA 1.847 53.886 52.037 0.004 0.000 0.620 179 A CB -0.884 18.117 19.000 0.001 0.000 0.822 179 A HN 0.429 nan 8.150 nan 0.000 0.443 180 A N -0.050 122.768 122.820 -0.002 0.000 1.883 180 A HA 0.097 4.416 4.320 -0.002 0.000 0.217 180 A C 2.536 180.116 177.584 -0.007 0.000 1.186 180 A CA 2.389 54.420 52.037 -0.010 0.000 0.624 180 A CB -1.125 17.866 19.000 -0.015 0.000 0.822 180 A HN 1.107 nan 8.150 nan 0.000 0.444 181 A N -0.499 122.323 122.820 0.003 0.000 1.902 181 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 181 A C 2.108 179.701 177.584 0.014 0.000 1.181 181 A CA 1.777 53.821 52.037 0.012 0.000 0.623 181 A CB -0.389 18.630 19.000 0.032 0.000 0.818 181 A HN 0.387 nan 8.150 nan 0.000 0.443 182 K N 0.576 120.985 120.400 0.016 0.000 2.103 182 K HA -0.133 4.186 4.320 -0.002 0.000 0.207 182 K C 2.335 178.939 176.600 0.006 0.000 1.048 182 K CA 1.626 57.922 56.287 0.016 0.000 0.930 182 K CB -0.638 31.871 32.500 0.014 0.000 0.716 182 K HN 0.685 nan 8.250 nan 0.000 0.444 183 S N 0.676 116.375 115.700 -0.001 0.000 2.469 183 S HA -0.094 4.375 4.470 -0.002 0.000 0.238 183 S C 1.852 176.444 174.600 -0.013 0.000 0.998 183 S CA 0.623 58.819 58.200 -0.007 0.000 0.957 183 S CB -0.090 63.103 63.200 -0.011 0.000 0.764 183 S HN 0.076 nan 8.310 nan 0.000 0.514 184 L N 0.921 122.136 121.223 -0.014 0.000 2.307 184 L HA 0.461 4.800 4.340 -0.002 0.000 0.211 184 L C 0.751 177.608 176.870 -0.023 0.000 1.099 184 L CA 0.438 55.264 54.840 -0.023 0.000 0.816 184 L CB -0.709 41.332 42.059 -0.030 0.000 0.952 184 L HN 0.365 nan 8.230 nan 0.000 0.455 185 L N -0.586 120.631 121.223 -0.010 0.000 2.506 185 L HA 0.178 4.517 4.340 -0.002 0.000 0.281 185 L C 0.756 177.620 176.870 -0.010 0.000 1.228 185 L CA 0.411 55.247 54.840 -0.006 0.000 0.850 185 L CB 0.155 42.224 42.059 0.015 0.000 1.110 185 L HN 0.340 nan 8.230 nan 0.000 0.496 186 S N -0.714 114.979 115.700 -0.012 0.000 2.815 186 S HA 0.226 4.695 4.470 -0.002 0.000 0.296 186 S C 0.132 174.727 174.600 -0.007 0.000 1.224 186 S CA -0.797 57.396 58.200 -0.011 0.000 0.938 186 S CB 1.123 64.312 63.200 -0.019 0.000 1.285 186 S HN 0.568 nan 8.310 nan 0.000 0.549 187 D N 1.025 121.421 120.400 -0.007 0.000 2.224 187 D HA 0.048 4.687 4.640 -0.002 0.000 0.205 187 D C 1.369 177.664 176.300 -0.007 0.000 0.965 187 D CA 1.606 55.604 54.000 -0.003 0.000 0.852 187 D CB -0.183 40.615 40.800 -0.003 0.000 0.947 187 D HN 0.592 nan 8.370 nan 0.000 0.494 188 T N 0.768 115.311 114.554 -0.018 0.000 2.925 188 T HA 0.031 4.379 4.350 -0.002 0.000 0.245 188 T C 0.879 175.546 174.700 -0.055 0.000 1.025 188 T CA -0.245 61.837 62.100 -0.030 0.000 1.149 188 T CB 0.357 69.206 68.868 -0.032 0.000 0.866 188 T HN -0.004 nan 8.240 nan 0.000 0.437 189 L N 3.292 124.475 121.223 -0.066 0.000 2.407 189 L HA 0.214 4.553 4.340 -0.002 0.000 0.282 189 L C 0.744 177.567 176.870 -0.078 0.000 1.110 189 L CA 0.327 55.100 54.840 -0.111 0.000 0.863 189 L CB 0.526 42.526 42.059 -0.098 0.000 1.207 189 L HN 0.049 nan 8.230 nan 0.000 0.454 190 K N 5.576 125.910 120.400 -0.109 0.000 2.242 190 K HA 0.113 4.432 4.320 -0.002 0.000 0.200 190 K C 0.056 176.762 176.600 0.176 0.000 1.050 190 K CA 0.687 56.999 56.287 0.042 0.000 0.981 190 K CB 0.478 33.064 32.500 0.144 0.000 0.795 190 K HN 0.710 nan 8.250 nan 0.000 0.477 191 W N -1.021 120.291 121.300 0.020 0.000 3.137 191 W HA 0.536 5.194 4.660 -0.002 0.000 0.324 191 W C -1.355 175.180 176.519 0.027 0.000 1.253 191 W CA -0.978 56.381 57.345 0.024 0.000 1.183 191 W CB 0.700 30.177 29.460 0.030 0.000 1.424 191 W HN -0.440 nan 8.180 nan 0.000 0.566 192 V N 2.231 122.380 119.914 0.392 0.000 2.525 192 V HA 0.334 4.453 4.120 -0.002 0.000 0.299 192 V C -0.538 175.763 176.094 0.344 0.000 1.034 192 V CA -0.821 61.642 62.300 0.273 0.000 0.863 192 V CB 1.558 33.450 31.823 0.114 0.000 0.999 192 V HN 0.389 nan 8.190 nan 0.000 0.423 193 V N 5.984 126.145 119.914 0.412 0.000 2.328 193 V HA 0.383 4.502 4.120 -0.002 0.000 0.278 193 V C -0.069 176.136 176.094 0.184 0.000 1.021 193 V CA -0.434 62.050 62.300 0.305 0.000 0.838 193 V CB 1.748 33.815 31.823 0.406 0.000 0.999 193 V HN 0.634 nan 8.190 nan 0.000 0.447 194 V N 4.503 124.483 119.914 0.110 0.000 2.370 194 V HA 0.401 4.520 4.120 -0.002 0.000 0.279 194 V C 0.451 176.557 176.094 0.022 0.000 1.029 194 V CA -0.282 62.053 62.300 0.058 0.000 0.870 194 V CB 1.690 33.539 31.823 0.043 0.000 0.984 194 V HN 0.859 nan 8.190 nan 0.000 0.451 195 T N 4.058 118.608 114.554 -0.007 0.000 2.795 195 T HA 0.504 4.853 4.350 -0.002 0.000 0.282 195 T C 0.048 174.738 174.700 -0.016 0.000 0.980 195 T CA -0.138 61.934 62.100 -0.047 0.000 1.012 195 T CB 1.542 70.336 68.868 -0.123 0.000 0.936 195 T HN 0.726 nan 8.240 nan 0.000 0.457 205 E N 0.900 121.109 120.200 0.016 0.000 2.336 205 E HA 0.639 4.988 4.350 -0.002 0.000 0.267 205 E C -1.010 175.604 176.600 0.023 0.000 0.906 205 E CA -1.167 55.248 56.400 0.025 0.000 0.781 205 E CB 2.733 32.444 29.700 0.018 0.000 1.261 205 E HN 0.308 nan 8.360 nan 0.000 0.436 206 M N 2.007 121.631 119.600 0.041 0.000 2.268 206 M HA 0.218 4.696 4.480 -0.002 0.000 0.344 206 M C -1.308 175.004 176.300 0.020 0.000 1.106 206 M CA -0.564 54.756 55.300 0.033 0.000 1.010 206 M CB 1.083 33.715 32.600 0.054 0.000 1.649 206 M HN 0.266 nan 8.290 nan 0.000 0.443 207 Q N 4.207 124.008 119.800 0.001 0.000 2.325 207 Q HA 0.464 4.803 4.340 -0.002 0.000 0.262 207 Q C -1.338 174.653 176.000 -0.014 0.000 0.968 207 Q CA -0.449 55.346 55.803 -0.014 0.000 0.877 207 Q CB 2.064 30.796 28.738 -0.010 0.000 1.253 207 Q HN 0.606 nan 8.270 nan 0.000 0.448 208 V N 3.147 123.051 119.914 -0.016 0.000 2.378 208 V HA 0.375 4.494 4.120 -0.002 0.000 0.288 208 V C -0.188 175.913 176.094 0.012 0.000 1.016 208 V CA -0.740 61.560 62.300 0.000 0.000 0.840 208 V CB 1.875 33.721 31.823 0.038 0.000 0.994 208 V HN 0.460 nan 8.190 nan 0.000 0.431 209 V N 5.907 125.836 119.914 0.025 0.000 2.384 209 V HA 0.409 4.528 4.120 -0.002 0.000 0.287 209 V C -0.042 176.087 176.094 0.059 0.000 1.020 209 V CA -0.633 61.685 62.300 0.030 0.000 0.850 209 V CB 1.875 33.713 31.823 0.024 0.000 0.987 209 V HN 0.603 nan 8.190 nan 0.000 0.436 210 V N 6.105 126.047 119.914 0.046 0.000 2.383 210 V HA 0.424 4.542 4.120 -0.002 0.000 0.275 210 V C -0.031 176.103 176.094 0.066 0.000 1.036 210 V CA -0.402 61.933 62.300 0.058 0.000 0.889 210 V CB 1.469 33.294 31.823 0.003 0.000 0.985 210 V HN 0.607 nan 8.190 nan 0.000 0.459 211 V N 4.825 124.807 119.914 0.115 0.000 2.487 211 V HA 0.717 4.836 4.120 -0.002 0.000 0.298 211 V C 0.284 176.463 176.094 0.142 0.000 1.028 211 V CA -0.268 62.094 62.300 0.103 0.000 0.860 211 V CB 1.978 33.853 31.823 0.088 0.000 0.991 211 V HN 1.033 nan 8.190 nan 0.000 0.427 212 T N 1.299 115.916 114.554 0.105 0.000 2.858 212 T HA 0.709 5.058 4.350 -0.002 0.000 0.285 212 T C 1.136 175.880 174.700 0.074 0.000 1.052 212 T CA 0.020 62.190 62.100 0.117 0.000 1.009 212 T CB 1.992 70.922 68.868 0.104 0.000 1.241 212 T HN 0.669 nan 8.240 nan 0.000 0.542 213 A N 0.495 123.355 122.820 0.066 0.000 1.972 213 A HA -0.001 4.318 4.320 -0.002 0.000 0.219 213 A C 1.523 179.127 177.584 0.033 0.000 1.169 213 A CA 2.081 54.144 52.037 0.043 0.000 0.635 213 A CB -1.166 17.857 19.000 0.038 0.000 0.810 213 A HN 1.004 nan 8.150 nan 0.000 0.446 214 D N -2.225 118.195 120.400 0.034 0.000 2.469 214 D HA 0.256 4.895 4.640 -0.002 0.000 0.215 214 D C 0.321 176.633 176.300 0.020 0.000 1.154 214 D CA 0.580 54.593 54.000 0.023 0.000 0.832 214 D CB 0.173 40.986 40.800 0.021 0.000 1.008 214 D HN 0.367 nan 8.370 nan 0.000 0.506 215 S N -1.285 114.430 115.700 0.025 0.000 2.588 215 S HA 0.680 5.149 4.470 -0.002 0.000 0.269 215 S C -1.468 173.145 174.600 0.021 0.000 1.157 215 S CA -0.862 57.349 58.200 0.017 0.000 0.824 215 S CB 1.921 65.127 63.200 0.010 0.000 1.126 215 S HN 0.069 nan 8.310 nan 0.000 0.464 216 V N 2.140 122.061 119.914 0.011 0.000 2.612 216 V HA 0.558 4.677 4.120 -0.002 0.000 0.301 216 V C -1.350 174.743 176.094 -0.002 0.000 1.059 216 V CA -0.665 61.642 62.300 0.012 0.000 0.886 216 V CB 1.836 33.665 31.823 0.011 0.000 1.007 216 V HN 0.927 nan 8.190 nan 0.000 0.426 217 N N 3.121 121.818 118.700 -0.005 0.000 2.399 217 N HA 0.523 5.262 4.740 -0.002 0.000 0.280 217 N C -0.944 174.552 175.510 -0.024 0.000 1.008 217 N CA -0.301 52.736 53.050 -0.023 0.000 0.894 217 N CB 2.697 41.164 38.487 -0.033 0.000 1.273 217 N HN 0.384 nan 8.380 nan 0.000 0.486 218 V N 4.083 123.976 119.914 -0.036 0.000 2.383 218 V HA 0.452 4.570 4.120 -0.002 0.000 0.275 218 V C 0.392 176.442 176.094 -0.075 0.000 1.036 218 V CA -0.485 61.791 62.300 -0.041 0.000 0.889 218 V CB 0.917 32.718 31.823 -0.035 0.000 0.985 218 V HN 0.483 nan 8.190 nan 0.000 0.459 219 I N 4.901 125.420 120.570 -0.085 0.000 2.362 219 I HA 0.441 4.610 4.170 -0.002 0.000 0.289 219 I C 0.085 176.074 176.117 -0.215 0.000 0.994 219 I CA -0.145 61.057 61.300 -0.164 0.000 1.158 219 I CB 1.981 39.906 38.000 -0.126 0.000 1.315 219 I HN 0.668 nan 8.210 nan 0.000 0.451 220 S N 5.136 120.688 115.700 -0.247 0.000 2.478 220 S HA 0.558 5.027 4.470 -0.002 0.000 0.312 220 S C -0.720 173.746 174.600 -0.223 0.000 1.094 220 S CA -0.826 57.267 58.200 -0.178 0.000 1.081 220 S CB 1.153 64.305 63.200 -0.080 0.000 1.007 220 S HN 0.453 nan 8.310 nan 0.000 0.475 221 H N 1.205 120.299 119.070 0.041 0.000 2.495 221 H HA 0.436 4.990 4.556 -0.002 0.000 0.348 221 H C -0.405 174.937 175.328 0.023 0.000 1.113 221 H CA -0.576 55.498 56.048 0.044 0.000 1.195 221 H CB 1.942 31.728 29.762 0.041 0.000 1.521 221 H HN 0.693 nan 8.280 nan 0.000 0.509 222 S N 3.334 119.125 115.700 0.152 0.000 2.423 222 S HA 0.146 4.615 4.470 -0.002 0.000 0.302 222 S C 0.353 174.995 174.600 0.071 0.000 1.143 222 S CA -0.410 57.840 58.200 0.083 0.000 1.080 222 S CB -0.376 62.861 63.200 0.062 0.000 1.081 222 S HN 0.552 nan 8.310 nan 0.000 0.522 223 R N 3.542 124.076 120.500 0.056 0.000 2.637 223 R HA 0.642 4.981 4.340 -0.002 0.000 0.291 223 R C -0.935 175.374 176.300 0.016 0.000 0.963 223 R CA -0.814 55.305 56.100 0.032 0.000 0.901 223 R CB 1.468 31.786 30.300 0.031 0.000 1.160 223 R HN 0.502 nan 8.270 nan 0.000 0.457 224 V N 0.763 120.680 119.914 0.006 0.000 2.427 224 V HA 0.454 4.573 4.120 -0.002 0.000 0.286 224 V C -0.288 175.801 176.094 -0.010 0.000 1.034 224 V CA -1.038 61.262 62.300 -0.001 0.000 0.893 224 V CB 1.279 33.101 31.823 -0.001 0.000 0.982 224 V HN 0.717 nan 8.190 nan 0.000 0.452 225 K N 2.867 123.259 120.400 -0.013 0.000 2.453 225 K HA 0.303 4.622 4.320 -0.002 0.000 0.280 225 K C 0.206 176.788 176.600 -0.030 0.000 1.045 225 K CA 0.483 56.756 56.287 -0.023 0.000 1.059 225 K CB 0.507 32.993 32.500 -0.023 0.000 0.901 225 K HN 0.947 nan 8.250 nan 0.000 0.475 226 T N 0.740 115.270 114.554 -0.041 0.000 2.907 226 T HA 0.200 4.549 4.350 -0.002 0.000 0.290 226 T C -0.257 174.397 174.700 -0.077 0.000 1.066 226 T CA -0.801 61.269 62.100 -0.049 0.000 1.012 226 T CB 1.285 70.129 68.868 -0.041 0.000 1.184 226 T HN 0.447 nan 8.240 nan 0.000 0.522 227 D N 0.855 121.202 120.400 -0.089 0.000 2.369 227 D HA 0.284 4.923 4.640 -0.002 0.000 0.211 227 D C 0.403 176.607 176.300 -0.161 0.000 1.077 227 D CA 0.116 54.034 54.000 -0.137 0.000 0.842 227 D CB 0.032 40.754 40.800 -0.130 0.000 0.947 227 D HN 0.414 nan 8.370 nan 0.000 0.509 228 L N 1.169 122.327 121.223 -0.107 0.000 2.499 228 L HA 0.034 4.373 4.340 -0.002 0.000 0.273 228 L C 0.752 177.552 176.870 -0.116 0.000 1.195 228 L CA 0.290 55.076 54.840 -0.090 0.000 0.882 228 L CB 0.327 42.358 42.059 -0.047 0.000 1.133 228 L HN -0.329 nan 8.230 nan 0.000 0.483 229 K N 1.012 121.339 120.400 -0.122 0.000 2.139 229 K HA 0.602 4.921 4.320 -0.002 0.000 0.243 229 K C 0.676 177.247 176.600 -0.048 0.000 0.983 229 K CA 0.413 56.623 56.287 -0.128 0.000 0.890 229 K CB 1.523 33.922 32.500 -0.168 0.000 1.090 229 K HN 0.616 nan 8.250 nan 0.000 0.445 230 G N -0.149 108.637 108.800 -0.023 0.000 2.176 230 G HA2 -0.334 3.624 3.960 -0.002 0.000 0.253 230 G HA3 -0.334 3.624 3.960 -0.002 0.000 0.253 230 G C 0.954 175.878 174.900 0.041 0.000 0.979 230 G CA 1.031 46.142 45.100 0.018 0.000 0.641 230 G HN 0.703 nan 8.290 nan 0.000 0.530 231 T N -1.616 112.954 114.554 0.027 0.000 2.833 231 T HA 0.131 4.480 4.350 -0.002 0.000 0.269 231 T C 2.463 177.226 174.700 0.105 0.000 1.054 231 T CA 1.930 64.061 62.100 0.050 0.000 1.135 231 T CB -0.586 68.292 68.868 0.017 0.000 0.869 231 T HN 1.262 nan 8.240 nan 0.000 0.466 232 G N 1.434 110.293 108.800 0.098 0.000 2.408 232 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.217 232 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.217 232 G C 1.363 176.396 174.900 0.222 0.000 1.150 232 G CA 0.852 46.043 45.100 0.152 0.000 0.776 232 G HN 0.496 nan 8.290 nan 0.000 0.542 233 D N 0.248 120.745 120.400 0.162 0.000 2.149 233 D HA -0.047 4.592 4.640 -0.002 0.000 0.201 233 D C 2.402 178.780 176.300 0.130 0.000 0.972 233 D CA 0.162 54.252 54.000 0.149 0.000 0.835 233 D CB -0.120 40.750 40.800 0.115 0.000 0.966 233 D HN 0.258 nan 8.370 nan 0.000 0.476 234 L N 0.004 121.300 121.223 0.120 0.000 2.027 234 L HA -0.157 4.182 4.340 -0.002 0.000 0.206 234 L C 2.342 179.281 176.870 0.115 0.000 1.074 234 L CA 0.958 55.852 54.840 0.090 0.000 0.745 234 L CB -0.262 41.842 42.059 0.075 0.000 0.898 234 L HN -0.089 nan 8.230 nan 0.000 0.433 235 F N 0.688 120.654 119.950 0.026 0.000 2.043 235 F HA -0.355 4.171 4.527 -0.002 0.000 0.297 235 F C 2.608 178.437 175.800 0.048 0.000 1.118 235 F CA 2.233 60.251 58.000 0.030 0.000 1.202 235 F CB -0.878 38.148 39.000 0.044 0.000 0.965 235 F HN 0.167 nan 8.300 nan 0.000 0.482 236 C N 0.631 119.986 119.300 0.091 0.000 2.413 236 C HA -0.115 4.344 4.460 -0.002 0.000 0.277 236 C C 3.151 178.112 174.990 -0.049 0.000 1.265 236 C CA 1.012 60.030 59.018 -0.001 0.000 1.752 236 C CB -2.021 25.818 27.740 0.165 0.000 1.998 236 C HN 0.679 nan 8.230 nan 0.000 0.489 237 A N 0.004 122.819 122.820 -0.008 0.000 1.877 237 A HA -0.252 4.067 4.320 -0.002 0.000 0.216 237 A C 2.092 179.637 177.584 -0.064 0.000 1.186 237 A CA 2.160 54.189 52.037 -0.013 0.000 0.620 237 A CB -0.676 18.330 19.000 0.009 0.000 0.822 237 A HN 0.549 nan 8.150 nan 0.000 0.443 238 Q N -0.931 118.804 119.800 -0.108 0.000 2.297 238 Q HA -0.026 4.313 4.340 -0.002 0.000 0.204 238 Q C 1.738 177.623 176.000 -0.191 0.000 0.962 238 Q CA 1.191 56.915 55.803 -0.132 0.000 0.879 238 Q CB -0.361 28.302 28.738 -0.125 0.000 0.947 238 Q HN 0.549 nan 8.270 nan 0.000 0.462 239 L N -0.437 120.608 121.223 -0.297 0.000 2.023 239 L HA -0.006 4.333 4.340 -0.002 0.000 0.205 239 L C 1.972 178.751 176.870 -0.152 0.000 1.073 239 L CA 1.501 56.147 54.840 -0.324 0.000 0.745 239 L CB -0.862 40.888 42.059 -0.514 0.000 0.900 239 L HN 0.356 nan 8.230 nan 0.000 0.435 240 I N -0.758 119.767 120.570 -0.075 0.000 2.286 240 I HA -0.221 3.948 4.170 -0.002 0.000 0.248 240 I C 2.357 178.462 176.117 -0.021 0.000 1.115 240 I CA 1.553 62.853 61.300 -0.001 0.000 1.392 240 I CB -0.455 37.569 38.000 0.039 0.000 1.065 240 I HN 0.286 nan 8.210 nan 0.000 0.418 241 S N 0.559 116.233 115.700 -0.044 0.000 2.370 241 S HA -0.125 4.344 4.470 -0.002 0.000 0.226 241 S C 2.063 176.635 174.600 -0.047 0.000 1.033 241 S CA 1.275 59.450 58.200 -0.042 0.000 1.011 241 S CB -1.147 62.023 63.200 -0.050 0.000 0.852 241 S HN 0.685 nan 8.310 nan 0.000 0.457 242 G N 1.586 110.345 108.800 -0.069 0.000 2.418 242 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.217 242 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.217 242 G C 1.339 176.206 174.900 -0.055 0.000 1.158 242 G CA 0.534 45.593 45.100 -0.068 0.000 0.771 242 G HN 0.427 nan 8.290 nan 0.000 0.545 243 L N -0.054 121.136 121.223 -0.055 0.000 2.093 243 L HA 0.038 4.376 4.340 -0.002 0.000 0.208 243 L C 2.799 179.666 176.870 -0.006 0.000 1.085 243 L CA 0.532 55.353 54.840 -0.031 0.000 0.755 243 L CB -0.327 41.730 42.059 -0.003 0.000 0.904 243 L HN 0.177 nan 8.230 nan 0.000 0.435 244 L N -0.390 120.832 121.223 -0.003 0.000 2.291 244 L HA -0.121 4.218 4.340 -0.002 0.000 0.214 244 L C 1.807 178.673 176.870 -0.007 0.000 1.120 244 L CA 0.892 55.733 54.840 0.002 0.000 0.799 244 L CB -0.298 41.762 42.059 0.002 0.000 0.925 244 L HN 0.232 nan 8.230 nan 0.000 0.446 245 K N 0.270 120.660 120.400 -0.017 0.000 2.446 245 K HA 0.210 4.529 4.320 -0.002 0.000 0.203 245 K C 0.965 177.555 176.600 -0.017 0.000 1.027 245 K CA 0.608 56.885 56.287 -0.018 0.000 1.166 245 K CB 0.689 33.174 32.500 -0.025 0.000 0.869 245 K HN 0.316 nan 8.250 nan 0.000 0.504 246 G N 2.052 110.843 108.800 -0.014 0.000 2.132 246 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.234 246 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.234 246 G C -0.168 174.720 174.900 -0.020 0.000 0.989 246 G CA -0.176 44.916 45.100 -0.013 0.000 0.676 246 G HN 0.104 nan 8.290 nan 0.000 0.522 247 K N 0.686 121.068 120.400 -0.030 0.000 2.249 247 K HA 0.658 4.977 4.320 -0.002 0.000 0.280 247 K C 0.842 177.413 176.600 -0.049 0.000 1.033 247 K CA 0.275 56.539 56.287 -0.037 0.000 0.946 247 K CB 1.434 33.906 32.500 -0.047 0.000 1.005 247 K HN 0.665 nan 8.250 nan 0.000 0.469 248 A N 3.575 126.369 122.820 -0.045 0.000 2.445 248 A HA 0.025 4.344 4.320 -0.002 0.000 0.242 248 A C 1.688 179.213 177.584 -0.097 0.000 1.075 248 A CA -0.297 51.706 52.037 -0.057 0.000 0.777 248 A CB 0.082 19.057 19.000 -0.041 0.000 1.013 248 A HN 0.917 nan 8.150 nan 0.000 0.493 249 L N 1.772 122.910 121.223 -0.143 0.000 1.987 249 L HA -0.279 4.060 4.340 -0.002 0.000 0.230 249 L C 2.564 179.304 176.870 -0.217 0.000 1.089 249 L CA 2.775 57.458 54.840 -0.262 0.000 0.802 249 L CB -0.676 41.183 42.059 -0.333 0.000 0.905 249 L HN 0.939 nan 8.230 nan 0.000 0.441 250 T N -1.018 113.452 114.554 -0.139 0.000 2.684 250 T HA -0.262 4.087 4.350 -0.002 0.000 0.267 250 T C 1.419 176.104 174.700 -0.025 0.000 1.036 250 T CA 1.783 63.835 62.100 -0.081 0.000 1.148 250 T CB -0.421 68.410 68.868 -0.062 0.000 0.863 250 T HN 0.479 nan 8.240 nan 0.000 0.436 251 D N 1.087 121.474 120.400 -0.021 0.000 2.123 251 D HA -0.072 4.567 4.640 -0.002 0.000 0.196 251 D C 2.195 178.509 176.300 0.024 0.000 0.992 251 D CA 1.303 55.322 54.000 0.032 0.000 0.833 251 D CB -0.360 40.444 40.800 0.008 0.000 0.954 251 D HN 0.362 nan 8.370 nan 0.000 0.455 252 A N -0.297 122.491 122.820 -0.053 0.000 1.933 252 A HA -0.099 4.220 4.320 -0.002 0.000 0.218 252 A C 2.502 180.022 177.584 -0.108 0.000 1.175 252 A CA 1.562 53.539 52.037 -0.099 0.000 0.628 252 A CB -0.681 18.224 19.000 -0.158 0.000 0.814 252 A HN 0.229 nan 8.150 nan 0.000 0.444 253 V N -0.628 119.243 119.914 -0.071 0.000 2.323 253 V HA -0.247 3.872 4.120 -0.002 0.000 0.244 253 V C 2.444 178.661 176.094 0.206 0.000 1.041 253 V CA 2.020 64.339 62.300 0.033 0.000 1.025 253 V CB -0.987 30.882 31.823 0.077 0.000 0.656 253 V HN 0.802 nan 8.190 nan 0.000 0.451 254 H N 0.636 119.763 119.070 0.095 0.000 2.290 254 H HA -0.183 4.372 4.556 -0.002 0.000 0.298 254 H C 2.662 178.075 175.328 0.143 0.000 1.087 254 H CA 2.141 58.293 56.048 0.172 0.000 1.291 254 H CB 0.192 30.010 29.762 0.094 0.000 1.369 254 H HN 0.290 nan 8.280 nan 0.000 0.492 255 R N 0.130 120.613 120.500 -0.028 0.000 2.091 255 R HA -0.106 4.233 4.340 -0.002 0.000 0.238 255 R C 2.670 178.908 176.300 -0.103 0.000 1.136 255 R CA 1.095 57.124 56.100 -0.119 0.000 0.959 255 R CB -0.261 29.998 30.300 -0.068 0.000 0.856 255 R HN 0.324 nan 8.270 nan 0.000 0.437 256 A N 0.674 123.443 122.820 -0.085 0.000 1.877 256 A HA -0.106 4.213 4.320 -0.002 0.000 0.216 256 A C 2.409 180.041 177.584 0.080 0.000 1.186 256 A CA 1.829 53.789 52.037 -0.128 0.000 0.620 256 A CB -1.273 17.423 19.000 -0.507 0.000 0.822 256 A HN 0.480 nan 8.150 nan 0.000 0.443 257 G N -0.214 108.725 108.800 0.232 0.000 2.440 257 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.218 257 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.218 257 G C 1.559 176.313 174.900 -0.243 0.000 1.154 257 G CA 1.103 46.280 45.100 0.127 0.000 0.767 257 G HN 0.439 nan 8.290 nan 0.000 0.552 258 L N -0.490 120.550 121.223 -0.305 0.000 2.093 258 L HA 0.007 4.346 4.340 -0.002 0.000 0.208 258 L C 3.045 179.816 176.870 -0.165 0.000 1.085 258 L CA 0.619 55.276 54.840 -0.306 0.000 0.755 258 L CB -0.354 41.523 42.059 -0.303 0.000 0.904 258 L HN 0.076 nan 8.230 nan 0.000 0.435 259 R N 0.229 120.662 120.500 -0.112 0.000 2.081 259 R HA -0.106 4.233 4.340 -0.002 0.000 0.235 259 R C 2.146 178.421 176.300 -0.043 0.000 1.131 259 R CA 1.229 57.286 56.100 -0.072 0.000 0.960 259 R CB -0.701 29.561 30.300 -0.063 0.000 0.856 259 R HN 0.186 nan 8.270 nan 0.000 0.436 260 V N 1.402 121.306 119.914 -0.017 0.000 2.295 260 V HA -0.251 3.868 4.120 -0.002 0.000 0.246 260 V C 2.535 178.616 176.094 -0.023 0.000 1.049 260 V CA 1.661 63.969 62.300 0.012 0.000 1.024 260 V CB -0.444 31.421 31.823 0.070 0.000 0.648 260 V HN 0.246 nan 8.190 nan 0.000 0.447 261 L N -0.250 120.928 121.223 -0.074 0.000 2.042 261 L HA -0.219 4.120 4.340 -0.002 0.000 0.210 261 L C 2.620 179.470 176.870 -0.032 0.000 1.076 261 L CA 1.993 56.791 54.840 -0.070 0.000 0.749 261 L CB -0.594 41.386 42.059 -0.130 0.000 0.893 261 L HN 0.451 nan 8.230 nan 0.000 0.432 262 E N 0.216 120.392 120.200 -0.039 0.000 2.051 262 E HA -0.193 4.156 4.350 -0.002 0.000 0.192 262 E C 2.243 178.862 176.600 0.033 0.000 0.991 262 E CA 1.534 57.926 56.400 -0.012 0.000 0.799 262 E CB 0.131 29.806 29.700 -0.041 0.000 0.748 262 E HN 0.269 nan 8.360 nan 0.000 0.449 263 V N 1.314 121.242 119.914 0.024 0.000 2.343 263 V HA -0.303 3.816 4.120 -0.002 0.000 0.247 263 V C 2.503 178.652 176.094 0.091 0.000 1.051 263 V CA 1.951 64.291 62.300 0.067 0.000 1.036 263 V CB -0.462 31.382 31.823 0.035 0.000 0.654 263 V HN 0.373 nan 8.190 nan 0.000 0.451 264 M N -0.921 118.707 119.600 0.046 0.000 2.117 264 M HA -0.193 4.286 4.480 -0.002 0.000 0.262 264 M C 2.462 178.790 176.300 0.047 0.000 1.065 264 M CA 1.849 57.169 55.300 0.033 0.000 1.114 264 M CB -0.517 32.088 32.600 0.009 0.000 1.361 264 M HN 0.212 nan 8.290 nan 0.000 0.408 265 R N -0.782 119.755 120.500 0.060 0.000 2.073 265 R HA -0.181 4.158 4.340 -0.002 0.000 0.234 265 R C 2.250 178.620 176.300 0.116 0.000 1.134 265 R CA 1.751 57.893 56.100 0.070 0.000 0.952 265 R CB -0.612 29.727 30.300 0.065 0.000 0.850 265 R HN 0.324 nan 8.270 nan 0.000 0.433 266 Y N 1.780 122.090 120.300 0.016 0.000 2.165 266 Y HA -0.236 4.313 4.550 -0.002 0.000 0.286 266 Y C 2.238 178.178 175.900 0.066 0.000 1.155 266 Y CA 1.872 59.996 58.100 0.040 0.000 1.164 266 Y CB -0.505 37.962 38.460 0.012 0.000 0.978 266 Y HN -0.024 nan 8.280 nan 0.000 0.513 267 T N 0.183 114.749 114.554 0.019 0.000 2.746 267 T HA -0.234 4.115 4.350 -0.002 0.000 0.267 267 T C 1.751 176.436 174.700 -0.025 0.000 1.039 267 T CA 1.887 63.954 62.100 -0.055 0.000 1.142 267 T CB -0.248 68.619 68.868 -0.001 0.000 0.866 267 T HN 0.438 nan 8.240 nan 0.000 0.444 268 Q N 0.479 120.277 119.800 -0.003 0.000 2.123 268 Q HA -0.078 4.261 4.340 -0.002 0.000 0.199 268 Q C 2.449 178.441 176.000 -0.014 0.000 0.966 268 Q CA 1.047 56.849 55.803 -0.002 0.000 0.845 268 Q CB -0.142 28.599 28.738 0.004 0.000 0.907 268 Q HN 0.570 nan 8.270 nan 0.000 0.439 269 Q N -0.277 119.511 119.800 -0.020 0.000 2.291 269 Q HA -0.217 4.122 4.340 -0.002 0.000 0.206 269 Q C 1.071 177.013 176.000 -0.098 0.000 0.976 269 Q CA 1.257 57.037 55.803 -0.039 0.000 0.875 269 Q CB 0.066 28.801 28.738 -0.005 0.000 0.927 269 Q HN 0.468 nan 8.270 nan 0.000 0.450 270 H N 0.266 119.202 119.070 -0.225 0.000 2.548 270 H HA 0.128 4.683 4.556 -0.002 0.000 0.265 270 H C -0.395 174.857 175.328 -0.126 0.000 0.969 270 H CA 0.778 56.681 56.048 -0.241 0.000 1.155 270 H CB 0.407 29.940 29.762 -0.382 0.000 1.394 270 H HN 0.313 nan 8.280 nan 0.000 0.570 271 E N 0.163 120.359 120.200 -0.007 0.000 2.320 271 E HA -0.197 4.151 4.350 -0.002 0.000 0.234 271 E C -0.673 175.948 176.600 0.035 0.000 1.183 271 E CA 0.524 56.924 56.400 0.000 0.000 0.713 271 E CB -1.279 28.407 29.700 -0.025 0.000 1.226 271 E HN 0.262 nan 8.360 nan 0.000 0.382 272 S N -0.334 115.395 115.700 0.049 0.000 2.503 272 S HA 0.297 4.766 4.470 -0.002 0.000 0.301 272 S C 0.349 174.984 174.600 0.059 0.000 1.087 272 S CA -0.844 57.394 58.200 0.064 0.000 1.042 272 S CB 1.385 64.617 63.200 0.053 0.000 1.043 272 S HN 0.123 nan 8.310 nan 0.000 0.489 273 D N 1.920 122.379 120.400 0.099 0.000 2.340 273 D HA 0.217 4.856 4.640 -0.002 0.000 0.220 273 D C -0.115 176.254 176.300 0.115 0.000 1.039 273 D CA 0.676 54.742 54.000 0.111 0.000 0.866 273 D CB 0.312 41.222 40.800 0.184 0.000 0.913 273 D HN 0.501 nan 8.370 nan 0.000 0.523 274 E N 0.264 120.513 120.200 0.082 0.000 2.266 274 E HA 0.285 4.634 4.350 -0.002 0.000 0.268 274 E C -0.005 176.585 176.600 -0.016 0.000 0.879 274 E CA -0.740 55.676 56.400 0.026 0.000 0.762 274 E CB 2.609 32.281 29.700 -0.047 0.000 1.199 274 E HN 0.020 nan 8.360 nan 0.000 0.422 275 L N 2.765 123.975 121.223 -0.022 0.000 2.559 275 L HA 0.111 4.450 4.340 -0.002 0.000 0.282 275 L C 0.319 177.170 176.870 -0.032 0.000 1.232 275 L CA 0.698 55.528 54.840 -0.016 0.000 0.885 275 L CB -0.087 41.968 42.059 -0.006 0.000 1.131 275 L HN 0.335 nan 8.230 nan 0.000 0.498 276 I N 4.340 124.900 120.570 -0.016 0.000 2.466 276 I HA 0.290 4.459 4.170 -0.002 0.000 0.289 276 I C -0.318 175.863 176.117 0.107 0.000 1.026 276 I CA -0.550 60.737 61.300 -0.021 0.000 1.078 276 I CB 2.038 39.923 38.000 -0.192 0.000 1.249 276 I HN 0.415 nan 8.210 nan 0.000 0.429 277 L N 7.990 129.244 121.223 0.052 0.000 2.313 277 L HA 0.344 4.683 4.340 -0.002 0.000 0.282 277 L C -2.127 174.703 176.870 -0.065 0.000 1.092 277 L CA -1.427 53.420 54.840 0.012 0.000 0.831 277 L CB 0.439 42.485 42.059 -0.023 0.000 1.159 277 L HN 0.286 nan 8.230 nan 0.000 0.442 278 P HA 0.460 nan 4.420 nan 0.000 0.281 278 P C -2.594 174.526 177.300 -0.301 0.000 1.281 278 P CA -1.861 60.858 63.100 -0.636 0.000 0.811 278 P CB 0.051 31.115 31.700 -1.060 0.000 1.154 279 P HA 0.101 nan 4.420 nan 0.000 0.272 279 P C -1.429 175.791 177.300 -0.134 0.000 1.240 279 P CA -0.285 62.727 63.100 -0.147 0.000 0.791 279 P CB 0.559 32.189 31.700 -0.115 0.000 0.978 280 L N 0.000 121.167 121.223 -0.094 0.000 2.949 280 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 280 L CA 0.000 54.791 54.840 -0.081 0.000 0.813 280 L CB 0.000 42.020 42.059 -0.065 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502