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 2wnn_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATNLRGVMAA LLTPFDQQQA LDKASLRRLV QFNIQQGIDG LYVGGSTGEA DATA SEQUENCE FVQSLSEREQ VLEIVAEEAK GKIKLIAHVG CVSTAESQQL AASAKRYGFD DATA SEQUENCE AVSAVTPFYY PFSFEEHCDH YRAIIDSADG LPMVVYNIPA LSGVKLTLDQ DATA SEQUENCE INTLVTLPGV GALXQTSGDL YQMEQIRREH PDLVLYNGYD EIFASGLLAG DATA SEQUENCE ADGGIGSTYN IMGWRYQGIV KALKEGDIQT AQKLQTECNK VIDLLIKTGV DATA SEQUENCE FRGLKTVLHY MDVVSVPLCR KPFGPVDEKY LPELKALAQQ LMQER 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.604 177.584 0.033 0.000 1.274 2 A CA 0.000 52.059 52.037 0.036 0.000 0.836 2 A CB 0.000 19.012 19.000 0.021 0.000 0.831 3 T N 1.907 116.473 114.554 0.020 0.000 2.836 3 T HA -0.243 4.107 4.350 0.000 0.000 0.268 3 T C 1.220 175.939 174.700 0.031 0.000 1.080 3 T CA 2.436 64.546 62.100 0.016 0.000 1.128 3 T CB -1.093 nan 68.868 nan 0.000 0.839 3 T HN 0.795 nan 8.240 nan 0.000 0.507 4 N N 0.904 119.629 118.700 0.041 0.000 2.571 4 N HA 0.059 4.799 4.740 0.000 0.000 0.189 4 N C 1.300 176.858 175.510 0.079 0.000 1.154 4 N CA 0.378 53.460 53.050 0.052 0.000 0.907 4 N CB -0.303 38.212 38.487 0.046 0.000 0.977 4 N HN 0.561 nan 8.380 nan 0.000 0.449 5 L N -0.733 120.547 121.223 0.096 0.000 2.567 5 L HA 0.215 4.555 4.340 0.000 0.000 0.225 5 L C 0.954 177.946 176.870 0.204 0.000 1.119 5 L CA -0.343 54.600 54.840 0.171 0.000 0.871 5 L CB -0.097 42.085 42.059 0.206 0.000 1.036 5 L HN -0.049 nan 8.230 nan 0.000 0.459 6 R N 1.186 121.744 120.500 0.095 0.000 2.484 6 R HA 0.351 4.691 4.340 0.000 0.000 0.293 6 R C 0.185 176.580 176.300 0.158 0.000 1.023 6 R CA 0.919 57.061 56.100 0.071 0.000 1.037 6 R CB 0.285 30.600 30.300 0.026 0.000 0.951 6 R HN 0.247 nan 8.270 nan 0.000 0.418 7 G N 1.007 109.951 108.800 0.240 0.000 2.341 7 G HA2 0.077 4.037 3.960 0.000 0.000 0.293 7 G HA3 0.077 4.037 3.960 0.000 0.000 0.293 7 G C -1.738 173.338 174.900 0.294 0.000 1.298 7 G CA -0.915 44.324 45.100 0.232 0.000 0.868 7 G HN 0.395 nan 8.290 nan 0.000 0.540 8 V N 2.206 122.242 119.914 0.204 0.000 2.320 8 V HA 0.520 4.640 4.120 0.000 0.000 0.265 8 V C 0.012 176.211 176.094 0.176 0.000 1.048 8 V CA -0.347 62.055 62.300 0.170 0.000 0.865 8 V CB 0.842 32.650 31.823 -0.024 0.000 1.043 8 V HN 0.583 nan 8.190 nan 0.000 0.474 9 M N 4.028 123.748 119.600 0.200 0.000 2.268 9 M HA 0.604 5.084 4.480 0.000 0.000 0.344 9 M C 0.116 176.441 176.300 0.042 0.000 1.106 9 M CA -0.629 54.717 55.300 0.077 0.000 1.010 9 M CB 1.517 34.070 32.600 -0.078 0.000 1.649 9 M HN 0.534 nan 8.290 nan 0.000 0.443 10 A N 2.607 125.457 122.820 0.051 0.000 2.409 10 A HA 0.626 4.946 4.320 0.000 0.000 0.267 10 A C 0.525 178.029 177.584 -0.134 0.000 1.127 10 A CA -0.494 51.510 52.037 -0.056 0.000 0.795 10 A CB 0.049 19.070 19.000 0.035 0.000 1.061 10 A HN 0.942 nan 8.150 nan 0.000 0.502 11 A N 3.364 126.020 122.820 -0.272 0.000 2.545 11 A HA 0.426 4.746 4.320 0.000 0.000 0.297 11 A C 0.228 177.731 177.584 -0.135 0.000 1.340 11 A CA -0.320 51.617 52.037 -0.166 0.000 1.016 11 A CB -0.708 18.136 19.000 -0.259 0.000 1.122 11 A HN 1.092 nan 8.150 nan 0.000 0.537 12 L N 3.336 124.514 121.223 -0.076 0.000 2.559 12 L HA 0.134 4.475 4.340 0.000 0.000 0.274 12 L C 0.093 176.868 176.870 -0.158 0.000 1.205 12 L CA 0.540 55.328 54.840 -0.087 0.000 0.907 12 L CB -0.128 41.901 42.059 -0.050 0.000 1.153 12 L HN 0.598 nan 8.230 nan 0.000 0.490 13 L N 4.128 125.244 121.223 -0.178 0.000 2.453 13 L HA 0.317 4.657 4.340 0.000 0.000 0.261 13 L C 0.607 177.313 176.870 -0.272 0.000 1.179 13 L CA -0.025 54.661 54.840 -0.257 0.000 0.813 13 L CB 0.507 42.428 42.059 -0.230 0.000 1.110 13 L HN 0.573 nan 8.230 nan 0.000 0.466 14 T N 2.392 116.716 114.554 -0.385 0.000 2.801 14 T HA 0.362 4.712 4.350 0.000 0.000 0.306 14 T C -2.484 171.686 174.700 -0.883 0.000 1.020 14 T CA -1.205 60.577 62.100 -0.530 0.000 0.948 14 T CB 1.088 69.674 68.868 -0.470 0.000 0.962 14 T HN 0.251 nan 8.240 nan 0.000 0.465 15 P HA 0.441 nan 4.420 nan 0.000 0.280 15 P C -0.940 175.992 177.300 -0.613 0.000 1.244 15 P CA -0.472 62.315 63.100 -0.523 0.000 0.784 15 P CB 0.395 31.947 31.700 -0.247 0.000 0.913 16 F N 0.956 120.889 119.950 -0.029 0.000 2.538 16 F HA 0.352 4.879 4.527 0.001 0.000 0.325 16 F C 0.998 176.789 175.800 -0.016 0.000 1.066 16 F CA -0.803 57.187 58.000 -0.017 0.000 0.946 16 F CB 0.713 39.709 39.000 -0.007 0.000 1.199 16 F HN 0.269 nan 8.300 nan 0.000 0.473 17 D N -0.032 120.483 120.400 0.192 0.000 2.425 17 D HA 0.120 4.761 4.640 0.000 0.000 0.274 17 D C 1.007 177.357 176.300 0.083 0.000 1.242 17 D CA -0.257 53.802 54.000 0.098 0.000 1.060 17 D CB 0.214 41.055 40.800 0.067 0.000 1.112 17 D HN 0.436 nan 8.370 nan 0.000 0.561 18 Q N -1.610 118.218 119.800 0.047 0.000 2.224 18 Q HA -0.111 4.229 4.340 0.000 0.000 0.203 18 Q C 1.274 177.290 176.000 0.026 0.000 0.970 18 Q CA 1.611 57.432 55.803 0.031 0.000 0.865 18 Q CB -0.127 28.622 28.738 0.019 0.000 0.922 18 Q HN 0.417 nan 8.270 nan 0.000 0.445 19 Q N -0.027 119.788 119.800 0.025 0.000 2.247 19 Q HA 0.150 4.491 4.340 0.000 0.000 0.205 19 Q C -0.579 175.416 176.000 -0.009 0.000 0.896 19 Q CA 0.129 55.937 55.803 0.008 0.000 0.950 19 Q CB 0.439 29.182 28.738 0.008 0.000 1.054 19 Q HN 0.287 nan 8.270 nan 0.000 0.482 20 Q N -2.134 117.668 119.800 0.002 0.000 2.480 20 Q HA -0.256 4.084 4.340 0.000 0.000 0.265 20 Q C -0.240 175.689 176.000 -0.118 0.000 1.072 20 Q CA 0.807 56.562 55.803 -0.081 0.000 1.018 20 Q CB -2.234 26.402 28.738 -0.170 0.000 1.433 20 Q HN 0.424 nan 8.270 nan 0.000 0.513 21 A N 0.594 123.428 122.820 0.023 0.000 2.242 21 A HA 0.607 4.928 4.320 0.000 0.000 0.304 21 A C 0.358 178.092 177.584 0.250 0.000 1.100 21 A CA -0.569 51.513 52.037 0.075 0.000 0.860 21 A CB 0.580 19.610 19.000 0.051 0.000 1.168 21 A HN 0.363 nan 8.150 nan 0.000 0.503 22 L N 1.258 122.627 121.223 0.243 0.000 2.615 22 L HA 0.022 4.362 4.340 0.000 0.000 0.271 22 L C -0.444 176.492 176.870 0.111 0.000 1.183 22 L CA 0.131 55.106 54.840 0.224 0.000 0.933 22 L CB 0.092 42.226 42.059 0.125 0.000 1.199 22 L HN 0.724 nan 8.230 nan 0.000 0.487 23 D N 5.398 125.837 120.400 0.064 0.000 2.422 23 D HA 0.057 4.697 4.640 0.000 0.000 0.227 23 D C 0.919 177.208 176.300 -0.018 0.000 1.190 23 D CA -0.086 53.923 54.000 0.016 0.000 0.905 23 D CB 0.882 41.681 40.800 -0.002 0.000 1.034 23 D HN 0.525 nan 8.370 nan 0.000 0.507 24 K N 2.206 122.603 120.400 -0.005 0.000 2.057 24 K HA -0.134 4.186 4.320 0.000 0.000 0.207 24 K C 1.933 178.520 176.600 -0.022 0.000 1.049 24 K CA 1.265 57.542 56.287 -0.016 0.000 0.931 24 K CB 0.022 32.516 32.500 -0.010 0.000 0.714 24 K HN 0.405 nan 8.250 nan 0.000 0.440 25 A N 1.434 124.244 122.820 -0.015 0.000 1.859 25 A HA -0.220 4.101 4.320 0.000 0.000 0.217 25 A C 2.295 179.865 177.584 -0.023 0.000 1.198 25 A CA 2.260 54.288 52.037 -0.015 0.000 0.629 25 A CB -0.847 18.148 19.000 -0.009 0.000 0.830 25 A HN 0.220 nan 8.150 nan 0.000 0.446 26 S N -0.551 115.130 115.700 -0.032 0.000 2.382 26 S HA -0.121 4.350 4.470 0.000 0.000 0.228 26 S C 1.838 176.402 174.600 -0.061 0.000 1.027 26 S CA 1.269 59.440 58.200 -0.048 0.000 0.991 26 S CB -0.512 62.653 63.200 -0.059 0.000 0.823 26 S HN 0.495 nan 8.310 nan 0.000 0.469 27 L N 2.452 123.632 121.223 -0.071 0.000 1.971 27 L HA -0.150 4.190 4.340 0.000 0.000 0.215 27 L C 2.222 179.068 176.870 -0.039 0.000 1.072 27 L CA 1.862 56.658 54.840 -0.074 0.000 0.758 27 L CB -0.698 41.315 42.059 -0.076 0.000 0.889 27 L HN 0.129 nan 8.230 nan 0.000 0.433 28 R N -0.842 119.641 120.500 -0.028 0.000 2.103 28 R HA -0.184 4.156 4.340 0.000 0.000 0.242 28 R C 2.381 178.684 176.300 0.006 0.000 1.142 28 R CA 1.980 58.072 56.100 -0.013 0.000 0.960 28 R CB -0.420 29.872 30.300 -0.013 0.000 0.858 28 R HN 0.431 nan 8.270 nan 0.000 0.439 29 R N 0.268 120.772 120.500 0.007 0.000 2.081 29 R HA -0.136 4.204 4.340 0.000 0.000 0.235 29 R C 2.329 178.674 176.300 0.075 0.000 1.131 29 R CA 1.168 57.289 56.100 0.035 0.000 0.960 29 R CB -0.454 29.853 30.300 0.011 0.000 0.856 29 R HN 0.120 nan 8.270 nan 0.000 0.436 30 L N 0.671 121.914 121.223 0.034 0.000 2.083 30 L HA -0.158 4.182 4.340 0.000 0.000 0.209 30 L C 2.043 178.977 176.870 0.106 0.000 1.083 30 L CA 1.483 56.360 54.840 0.062 0.000 0.752 30 L CB -0.189 41.858 42.059 -0.019 0.000 0.899 30 L HN -0.068 nan 8.230 nan 0.000 0.433 31 V N -0.605 119.341 119.914 0.053 0.000 2.343 31 V HA -0.273 3.847 4.120 0.000 0.000 0.247 31 V C 2.571 178.700 176.094 0.059 0.000 1.051 31 V CA 1.696 64.021 62.300 0.041 0.000 1.036 31 V CB -0.632 31.196 31.823 0.008 0.000 0.654 31 V HN 0.528 nan 8.190 nan 0.000 0.451 32 Q N -1.366 118.477 119.800 0.072 0.000 2.137 32 Q HA -0.070 4.270 4.340 0.000 0.000 0.198 32 Q C 2.081 178.135 176.000 0.091 0.000 0.960 32 Q CA 1.245 57.086 55.803 0.062 0.000 0.847 32 Q CB -0.480 28.291 28.738 0.056 0.000 0.915 32 Q HN 0.623 nan 8.270 nan 0.000 0.448 33 F N 2.797 122.756 119.950 0.015 0.000 2.065 33 F HA -0.250 4.277 4.527 0.001 0.000 0.298 33 F C 1.939 177.775 175.800 0.060 0.000 1.112 33 F CA 1.427 59.449 58.000 0.037 0.000 1.212 33 F CB -0.234 38.790 39.000 0.039 0.000 0.975 33 F HN 0.116 nan 8.300 nan 0.000 0.476 34 N N 0.773 119.569 118.700 0.161 0.000 2.069 34 N HA -0.220 4.521 4.740 0.000 0.000 0.191 34 N C 2.104 177.618 175.510 0.006 0.000 1.031 34 N CA 2.092 55.191 53.050 0.082 0.000 0.852 34 N CB -0.529 38.020 38.487 0.103 0.000 1.018 34 N HN 0.355 nan 8.380 nan 0.000 0.423 35 I N 1.744 122.316 120.570 0.005 0.000 2.151 35 I HA -0.325 3.846 4.170 0.000 0.000 0.243 35 I C 2.440 178.532 176.117 -0.042 0.000 1.080 35 I CA 1.306 62.599 61.300 -0.012 0.000 1.339 35 I CB -0.307 37.687 38.000 -0.010 0.000 1.039 35 I HN 0.182 nan 8.210 nan 0.000 0.409 36 Q N 0.464 120.213 119.800 -0.085 0.000 2.030 36 Q HA -0.304 4.036 4.340 0.000 0.000 0.204 36 Q C 2.151 178.070 176.000 -0.136 0.000 0.986 36 Q CA 2.055 57.781 55.803 -0.128 0.000 0.843 36 Q CB -0.386 28.235 28.738 -0.196 0.000 0.904 36 Q HN 0.610 nan 8.270 nan 0.000 0.420 37 Q N 0.079 119.780 119.800 -0.166 0.000 2.522 37 Q HA -0.123 4.217 4.340 0.000 0.000 0.216 37 Q C 0.679 176.709 176.000 0.049 0.000 0.986 37 Q CA 0.999 56.782 55.803 -0.033 0.000 0.901 37 Q CB -0.215 28.582 28.738 0.099 0.000 0.954 37 Q HN 0.437 nan 8.270 nan 0.000 0.502 38 G N 0.874 109.679 108.800 0.008 0.000 2.137 38 G HA2 -0.280 3.680 3.960 0.000 0.000 0.237 38 G HA3 -0.280 3.680 3.960 0.000 0.000 0.237 38 G C -0.089 174.837 174.900 0.044 0.000 1.002 38 G CA 0.081 45.196 45.100 0.025 0.000 0.702 38 G HN 0.437 nan 8.290 nan 0.000 0.515 39 I N 0.782 121.380 120.570 0.046 0.000 2.754 39 I HA 0.281 4.451 4.170 0.000 0.000 0.285 39 I C 1.242 177.389 176.117 0.049 0.000 1.166 39 I CA -0.097 61.236 61.300 0.054 0.000 1.417 39 I CB 0.686 38.727 38.000 0.067 0.000 1.382 39 I HN 0.125 nan 8.210 nan 0.000 0.588 40 D N 4.230 124.667 120.400 0.061 0.000 2.249 40 D HA 0.177 4.817 4.640 0.000 0.000 0.205 40 D C 0.565 176.901 176.300 0.060 0.000 0.962 40 D CA 0.947 54.986 54.000 0.064 0.000 0.860 40 D CB 0.224 41.077 40.800 0.088 0.000 0.955 40 D HN 0.655 nan 8.370 nan 0.000 0.505 41 G N -0.797 108.039 108.800 0.061 0.000 2.488 41 G HA2 0.550 4.510 3.960 0.000 0.000 0.301 41 G HA3 0.550 4.510 3.960 0.000 0.000 0.301 41 G C -1.951 172.975 174.900 0.044 0.000 1.339 41 G CA -0.766 44.362 45.100 0.047 0.000 0.803 41 G HN 0.023 nan 8.290 nan 0.000 0.482 42 L N -0.059 121.188 121.223 0.040 0.000 2.401 42 L HA 0.515 4.856 4.340 0.000 0.000 0.266 42 L C -1.587 175.340 176.870 0.095 0.000 0.991 42 L CA -0.940 53.928 54.840 0.048 0.000 0.818 42 L CB 2.749 44.826 42.059 0.031 0.000 1.321 42 L HN 0.656 nan 8.230 nan 0.000 0.413 43 Y N 3.109 123.363 120.300 -0.076 0.000 2.345 43 Y HA 0.585 5.135 4.550 0.000 0.000 0.331 43 Y C -0.852 175.010 175.900 -0.063 0.000 0.959 43 Y CA -0.690 57.357 58.100 -0.088 0.000 1.204 43 Y CB 1.301 39.626 38.460 -0.224 0.000 1.135 43 Y HN 0.214 nan 8.280 nan 0.000 0.477 44 V N 5.367 125.181 119.914 -0.167 0.000 2.435 44 V HA 0.568 4.689 4.120 0.000 0.000 0.290 44 V C 0.718 176.698 176.094 -0.190 0.000 1.030 44 V CA -0.270 61.974 62.300 -0.094 0.000 0.881 44 V CB 1.043 32.914 31.823 0.079 0.000 0.983 44 V HN 1.057 nan 8.190 nan 0.000 0.445 45 G N 3.344 112.062 108.800 -0.138 0.000 2.198 45 G HA2 -0.128 3.832 3.960 0.000 0.000 0.257 45 G HA3 -0.128 3.832 3.960 0.000 0.000 0.257 45 G C 0.485 175.342 174.900 -0.071 0.000 1.042 45 G CA 0.140 45.167 45.100 -0.122 0.000 0.791 45 G HN 1.332 nan 8.290 nan 0.000 0.502 46 G N -0.662 108.062 108.800 -0.126 0.000 2.508 46 G HA2 0.545 4.505 3.960 0.000 0.000 0.278 46 G HA3 0.545 4.505 3.960 0.000 0.000 0.278 46 G C 1.344 176.151 174.900 -0.156 0.000 1.389 46 G CA 0.844 45.862 45.100 -0.137 0.000 1.050 46 G HN 0.652 nan 8.290 nan 0.000 0.522 47 S N -0.736 114.980 115.700 0.027 0.000 2.365 47 S HA -0.180 4.290 4.470 0.000 0.000 0.225 47 S C 2.541 177.089 174.600 -0.085 0.000 1.039 47 S CA 2.082 60.388 58.200 0.176 0.000 1.033 47 S CB -0.553 62.885 63.200 0.396 0.000 0.887 47 S HN 0.631 nan 8.310 nan 0.000 0.447 48 T N 1.269 115.678 114.554 -0.241 0.000 2.833 48 T HA -0.038 4.313 4.350 0.000 0.000 0.269 48 T C 1.845 176.130 174.700 -0.692 0.000 1.054 48 T CA 1.256 62.919 62.100 -0.730 0.000 1.135 48 T CB -0.567 68.082 68.868 -0.364 0.000 0.869 48 T HN 0.559 nan 8.240 nan 0.000 0.466 49 G N 0.275 108.857 108.800 -0.363 0.000 2.848 49 G HA2 0.090 4.050 3.960 0.000 0.000 0.208 49 G HA3 0.090 4.050 3.960 0.000 0.000 0.208 49 G C 0.242 175.022 174.900 -0.199 0.000 1.152 49 G CA -0.000 44.935 45.100 -0.275 0.000 0.789 49 G HN 0.592 nan 8.290 nan 0.000 0.531 50 E N -1.815 118.263 120.200 -0.203 0.000 2.694 50 E HA -0.273 4.077 4.350 0.000 0.000 0.272 50 E C 1.696 178.298 176.600 0.003 0.000 1.040 50 E CA 0.095 56.506 56.400 0.018 0.000 0.809 50 E CB -1.444 28.373 29.700 0.195 0.000 1.389 50 E HN 0.499 nan 8.360 nan 0.000 0.413 51 A N -0.197 122.492 122.820 -0.218 0.000 1.948 51 A HA -0.160 4.160 4.320 0.000 0.000 0.220 51 A C 1.473 178.905 177.584 -0.253 0.000 1.177 51 A CA 1.681 53.523 52.037 -0.326 0.000 0.636 51 A CB -0.423 18.228 19.000 -0.581 0.000 0.815 51 A HN 0.320 nan 8.150 nan 0.000 0.449 52 F N -0.618 119.450 119.950 0.197 0.000 2.811 52 F HA 0.119 4.647 4.527 0.001 0.000 0.301 52 F C 1.541 177.429 175.800 0.146 0.000 1.151 52 F CA 0.632 58.753 58.000 0.201 0.000 1.412 52 F CB -0.052 39.084 39.000 0.228 0.000 1.113 52 F HN 0.124 nan 8.300 nan 0.000 0.579 53 V N -2.392 117.656 119.914 0.223 0.000 3.099 53 V HA 0.364 4.484 4.120 0.000 0.000 0.356 53 V C -0.070 176.068 176.094 0.074 0.000 1.364 53 V CA -0.212 62.171 62.300 0.139 0.000 1.229 53 V CB -0.867 31.036 31.823 0.133 0.000 1.227 53 V HN 0.183 nan 8.190 nan 0.000 0.493 54 Q N 0.884 120.732 119.800 0.080 0.000 2.433 54 Q HA 0.648 4.988 4.340 0.000 0.000 0.279 54 Q C -0.112 175.918 176.000 0.049 0.000 1.105 54 Q CA -0.394 55.441 55.803 0.052 0.000 0.815 54 Q CB 2.505 31.281 28.738 0.063 0.000 1.403 54 Q HN 0.626 nan 8.270 nan 0.000 0.435 55 S N 0.116 115.836 115.700 0.034 0.000 2.652 55 S HA 0.291 4.761 4.470 0.000 0.000 0.270 55 S C 1.091 175.704 174.600 0.023 0.000 1.243 55 S CA -0.610 57.607 58.200 0.028 0.000 0.999 55 S CB 0.450 63.661 63.200 0.018 0.000 0.973 55 S HN 0.685 nan 8.310 nan 0.000 0.544 56 L N 1.399 122.631 121.223 0.016 0.000 2.079 56 L HA -0.105 4.235 4.340 0.000 0.000 0.210 56 L C 3.058 179.932 176.870 0.007 0.000 1.081 56 L CA 1.655 56.497 54.840 0.002 0.000 0.752 56 L CB -0.894 41.161 42.059 -0.007 0.000 0.896 56 L HN 0.925 nan 8.230 nan 0.000 0.433 57 S N -0.217 115.491 115.700 0.014 0.000 2.368 57 S HA -0.194 4.276 4.470 0.000 0.000 0.224 57 S C 1.813 176.431 174.600 0.029 0.000 1.029 57 S CA 1.425 59.639 58.200 0.022 0.000 0.988 57 S CB -0.072 63.139 63.200 0.019 0.000 0.838 57 S HN 0.457 nan 8.310 nan 0.000 0.462 58 E N 0.406 120.623 120.200 0.029 0.000 2.106 58 E HA -0.096 4.254 4.350 0.000 0.000 0.192 58 E C 2.499 179.120 176.600 0.035 0.000 0.984 58 E CA 0.919 57.343 56.400 0.040 0.000 0.806 58 E CB -0.102 29.630 29.700 0.054 0.000 0.750 58 E HN 0.472 nan 8.360 nan 0.000 0.458 59 R N 0.898 121.409 120.500 0.019 0.000 2.081 59 R HA -0.131 4.209 4.340 0.000 0.000 0.235 59 R C 2.228 178.531 176.300 0.005 0.000 1.131 59 R CA 1.302 57.398 56.100 -0.006 0.000 0.960 59 R CB -0.147 30.131 30.300 -0.037 0.000 0.856 59 R HN 0.217 nan 8.270 nan 0.000 0.436 60 E N 0.591 120.812 120.200 0.035 0.000 2.085 60 E HA -0.280 4.070 4.350 0.000 0.000 0.194 60 E C 2.085 178.758 176.600 0.121 0.000 0.994 60 E CA 1.220 57.697 56.400 0.129 0.000 0.801 60 E CB -0.050 29.728 29.700 0.130 0.000 0.743 60 E HN 0.343 nan 8.360 nan 0.000 0.453 61 Q N 0.614 120.441 119.800 0.045 0.000 2.170 61 Q HA -0.152 4.188 4.340 0.000 0.000 0.203 61 Q C 2.150 178.134 176.000 -0.026 0.000 0.976 61 Q CA 1.092 56.890 55.803 -0.008 0.000 0.858 61 Q CB 0.207 28.949 28.738 0.006 0.000 0.907 61 Q HN 0.126 nan 8.270 nan 0.000 0.433 62 V N 0.681 120.595 119.914 0.000 0.000 2.379 62 V HA -0.243 3.877 4.120 0.000 0.000 0.245 62 V C 2.229 178.340 176.094 0.028 0.000 1.044 62 V CA 1.323 63.621 62.300 -0.003 0.000 1.036 62 V CB -0.379 31.438 31.823 -0.010 0.000 0.664 62 V HN 0.401 nan 8.190 nan 0.000 0.453 63 L N -0.157 121.099 121.223 0.054 0.000 2.083 63 L HA -0.229 4.111 4.340 0.000 0.000 0.209 63 L C 2.534 179.533 176.870 0.215 0.000 1.083 63 L CA 2.014 56.959 54.840 0.175 0.000 0.752 63 L CB -0.501 41.571 42.059 0.022 0.000 0.899 63 L HN 0.438 nan 8.230 nan 0.000 0.433 64 E N 0.808 120.904 120.200 -0.174 0.000 2.028 64 E HA -0.219 4.131 4.350 0.000 0.000 0.191 64 E C 2.326 178.812 176.600 -0.190 0.000 0.988 64 E CA 1.252 57.356 56.400 -0.493 0.000 0.799 64 E CB -0.030 29.274 29.700 -0.661 0.000 0.755 64 E HN 0.389 nan 8.360 nan 0.000 0.447 65 I N 0.467 120.970 120.570 -0.111 0.000 2.163 65 I HA -0.282 3.888 4.170 0.000 0.000 0.243 65 I C 2.405 178.498 176.117 -0.039 0.000 1.085 65 I CA 0.835 62.095 61.300 -0.067 0.000 1.347 65 I CB -0.241 37.730 38.000 -0.047 0.000 1.044 65 I HN 0.109 nan 8.210 nan 0.000 0.408 66 V N 1.103 121.018 119.914 0.001 0.000 2.287 66 V HA -0.330 3.790 4.120 0.000 0.000 0.248 66 V C 2.704 178.765 176.094 -0.056 0.000 1.053 66 V CA 2.148 64.451 62.300 0.006 0.000 1.027 66 V CB -1.014 30.858 31.823 0.081 0.000 0.646 66 V HN 0.525 nan 8.190 nan 0.000 0.447 67 A N -0.881 121.905 122.820 -0.058 0.000 1.972 67 A HA -0.248 4.072 4.320 0.000 0.000 0.219 67 A C 2.169 179.685 177.584 -0.114 0.000 1.169 67 A CA 1.853 53.780 52.037 -0.184 0.000 0.635 67 A CB -0.479 18.471 19.000 -0.083 0.000 0.810 67 A HN 0.626 nan 8.150 nan 0.000 0.446 68 E N -0.768 119.383 120.200 -0.082 0.000 2.110 68 E HA -0.191 4.160 4.350 0.000 0.000 0.193 68 E C 1.881 178.446 176.600 -0.058 0.000 0.988 68 E CA 1.439 57.799 56.400 -0.067 0.000 0.804 68 E CB -0.043 29.617 29.700 -0.066 0.000 0.745 68 E HN 0.755 nan 8.360 nan 0.000 0.458 69 E N -1.397 118.769 120.200 -0.058 0.000 2.340 69 E HA 0.078 4.429 4.350 0.000 0.000 0.194 69 E C 1.175 177.744 176.600 -0.050 0.000 0.996 69 E CA 0.490 56.863 56.400 -0.045 0.000 0.869 69 E CB 0.532 30.213 29.700 -0.031 0.000 0.835 69 E HN 0.172 nan 8.360 nan 0.000 0.493 70 A N 0.476 123.251 122.820 -0.075 0.000 2.287 70 A HA 0.120 4.440 4.320 0.000 0.000 0.214 70 A C 0.758 178.281 177.584 -0.102 0.000 1.228 70 A CA -0.322 51.667 52.037 -0.079 0.000 0.939 70 A CB 0.192 19.145 19.000 -0.078 0.000 0.992 70 A HN -0.050 nan 8.150 nan 0.000 0.502 71 K N 0.620 120.940 120.400 -0.133 0.000 2.453 71 K HA 0.260 4.580 4.320 0.000 0.000 0.280 71 K C 1.158 177.710 176.600 -0.080 0.000 1.045 71 K CA 1.101 57.306 56.287 -0.138 0.000 1.059 71 K CB -0.209 32.208 32.500 -0.138 0.000 0.901 71 K HN 0.800 nan 8.250 nan 0.000 0.475 72 G N 4.027 112.787 108.800 -0.067 0.000 2.258 72 G HA2 -0.293 3.667 3.960 0.000 0.000 0.233 72 G HA3 -0.293 3.667 3.960 0.000 0.000 0.233 72 G C 0.845 175.726 174.900 -0.032 0.000 1.006 72 G CA 0.463 45.539 45.100 -0.040 0.000 0.620 72 G HN 0.676 nan 8.290 nan 0.000 0.511 73 K N 0.012 120.389 120.400 -0.038 0.000 2.168 73 K HA 0.475 4.795 4.320 0.000 0.000 0.201 73 K C 1.454 178.042 176.600 -0.021 0.000 1.049 73 K CA 1.229 57.499 56.287 -0.027 0.000 0.974 73 K CB 0.319 32.802 32.500 -0.028 0.000 0.792 73 K HN 0.733 nan 8.250 nan 0.000 0.463 74 I N -2.687 117.866 120.570 -0.029 0.000 3.466 74 I HA 0.424 4.594 4.170 0.000 0.000 0.311 74 I C -1.134 174.968 176.117 -0.025 0.000 1.155 74 I CA -1.367 59.924 61.300 -0.015 0.000 0.959 74 I CB 1.478 39.475 38.000 -0.005 0.000 1.332 74 I HN -0.336 nan 8.210 nan 0.000 0.483 75 K N 1.997 122.397 120.400 0.001 0.000 2.185 75 K HA 0.613 4.933 4.320 0.000 0.000 0.271 75 K C -1.041 175.550 176.600 -0.014 0.000 1.013 75 K CA -0.355 55.936 56.287 0.008 0.000 0.943 75 K CB 1.430 33.964 32.500 0.056 0.000 0.998 75 K HN 0.530 nan 8.250 nan 0.000 0.468 76 L N 4.242 125.443 121.223 -0.037 0.000 2.404 76 L HA 0.483 4.823 4.340 0.000 0.000 0.272 76 L C -0.424 176.539 176.870 0.156 0.000 0.980 76 L CA -0.521 54.280 54.840 -0.066 0.000 0.836 76 L CB 1.364 43.133 42.059 -0.485 0.000 1.238 76 L HN 0.403 nan 8.230 nan 0.000 0.408 77 I N 2.717 123.427 120.570 0.233 0.000 2.377 77 I HA 0.535 4.705 4.170 0.000 0.000 0.293 77 I C 0.272 176.466 176.117 0.127 0.000 0.987 77 I CA -0.552 60.880 61.300 0.221 0.000 1.185 77 I CB 2.083 40.187 38.000 0.173 0.000 1.341 77 I HN 0.611 nan 8.210 nan 0.000 0.455 78 A N 4.688 127.501 122.820 -0.011 0.000 2.253 78 A HA 0.315 4.635 4.320 0.000 0.000 0.316 78 A C -0.528 176.851 177.584 -0.342 0.000 1.327 78 A CA -0.376 51.440 52.037 -0.368 0.000 0.917 78 A CB -0.212 18.354 19.000 -0.723 0.000 1.162 78 A HN 0.776 nan 8.150 nan 0.000 0.535 79 H N 2.720 121.471 119.070 -0.533 0.000 3.015 79 H HA 0.316 4.872 4.556 0.000 0.000 0.268 79 H C 0.717 175.925 175.328 -0.200 0.000 1.113 79 H CA 0.544 56.362 56.048 -0.383 0.000 1.479 79 H CB 0.918 30.407 29.762 -0.454 0.000 1.493 79 H HN 0.487 nan 8.280 nan 0.000 0.486 80 V N 2.446 121.998 119.914 -0.602 0.000 3.578 80 V HA 0.461 4.582 4.120 0.000 0.000 0.290 80 V C 1.118 176.960 176.094 -0.421 0.000 1.376 80 V CA 0.146 62.184 62.300 -0.436 0.000 1.083 80 V CB -0.197 31.459 31.823 -0.278 0.000 0.911 80 V HN 0.762 nan 8.190 nan 0.000 0.433 81 G N -0.173 108.196 108.800 -0.719 0.000 2.398 81 G HA2 0.422 4.382 3.960 0.000 0.000 0.246 81 G HA3 0.422 4.382 3.960 0.000 0.000 0.246 81 G C -0.346 174.668 174.900 0.190 0.000 1.289 81 G CA 0.392 45.419 45.100 -0.122 0.000 0.869 81 G HN 0.542 nan 8.290 nan 0.000 0.543 82 C N 0.774 120.195 119.300 0.201 0.000 3.213 82 C HA 0.391 4.852 4.460 0.000 0.000 0.319 82 C C 1.740 176.750 174.990 0.033 0.000 1.386 82 C CA -0.563 58.575 59.018 0.201 0.000 1.494 82 C CB 1.441 29.241 27.740 0.101 0.000 1.905 82 C HN 0.552 nan 8.230 nan 0.000 0.456 83 V N 1.252 121.068 119.914 -0.164 0.000 2.261 83 V HA -0.102 4.019 4.120 0.000 0.000 0.246 83 V C 1.429 177.473 176.094 -0.083 0.000 1.047 83 V CA 2.215 64.351 62.300 -0.274 0.000 1.015 83 V CB -0.466 31.174 31.823 -0.305 0.000 0.642 83 V HN 0.909 nan 8.190 nan 0.000 0.446 84 S N -0.241 115.450 115.700 -0.015 0.000 2.533 84 S HA 0.002 4.472 4.470 0.000 0.000 0.282 84 S C 1.332 175.951 174.600 0.032 0.000 1.304 84 S CA 0.289 58.488 58.200 -0.001 0.000 1.063 84 S CB 1.196 64.393 63.200 -0.005 0.000 0.881 84 S HN 0.504 nan 8.310 nan 0.000 0.493 85 T N 5.412 119.968 114.554 0.003 0.000 2.737 85 T HA -0.041 4.309 4.350 0.000 0.000 0.265 85 T C 2.196 176.799 174.700 -0.161 0.000 1.038 85 T CA 1.386 63.400 62.100 -0.143 0.000 1.144 85 T CB -0.729 68.041 68.868 -0.162 0.000 0.866 85 T HN 0.815 nan 8.240 nan 0.000 0.434 86 A N 1.918 124.676 122.820 -0.103 0.000 1.892 86 A HA -0.213 4.107 4.320 0.000 0.000 0.218 86 A C 2.207 179.740 177.584 -0.084 0.000 1.188 86 A CA 1.913 53.896 52.037 -0.090 0.000 0.631 86 A CB -0.687 18.275 19.000 -0.064 0.000 0.822 86 A HN 0.602 nan 8.150 nan 0.000 0.447 87 E N -0.074 120.088 120.200 -0.063 0.000 2.110 87 E HA -0.119 4.231 4.350 0.000 0.000 0.193 87 E C 2.306 178.858 176.600 -0.080 0.000 0.988 87 E CA 1.321 57.689 56.400 -0.053 0.000 0.804 87 E CB -0.161 29.527 29.700 -0.019 0.000 0.745 87 E HN 0.638 nan 8.360 nan 0.000 0.458 88 S N 1.170 116.807 115.700 -0.105 0.000 2.368 88 S HA -0.180 4.290 4.470 0.000 0.000 0.224 88 S C 1.937 176.431 174.600 -0.175 0.000 1.029 88 S CA 0.926 59.036 58.200 -0.150 0.000 0.988 88 S CB -0.180 62.894 63.200 -0.210 0.000 0.838 88 S HN 0.264 nan 8.310 nan 0.000 0.462 89 Q N 0.963 120.657 119.800 -0.176 0.000 2.124 89 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 89 Q C 2.401 178.322 176.000 -0.133 0.000 0.977 89 Q CA 1.206 56.915 55.803 -0.156 0.000 0.850 89 Q CB -0.204 28.449 28.738 -0.142 0.000 0.901 89 Q HN 0.594 nan 8.270 nan 0.000 0.429 90 Q N 0.701 120.430 119.800 -0.118 0.000 2.084 90 Q HA -0.179 4.162 4.340 0.000 0.000 0.202 90 Q C 1.992 177.910 176.000 -0.137 0.000 0.978 90 Q CA 1.117 56.854 55.803 -0.109 0.000 0.844 90 Q CB -0.001 28.688 28.738 -0.082 0.000 0.898 90 Q HN 0.414 nan 8.270 nan 0.000 0.426 91 L N -0.067 121.068 121.223 -0.147 0.000 2.217 91 L HA -0.089 4.251 4.340 0.000 0.000 0.211 91 L C 2.496 179.228 176.870 -0.229 0.000 1.107 91 L CA 0.665 55.396 54.840 -0.182 0.000 0.783 91 L CB -0.489 41.463 42.059 -0.178 0.000 0.919 91 L HN 0.258 nan 8.230 nan 0.000 0.442 92 A N 0.352 123.053 122.820 -0.199 0.000 1.855 92 A HA -0.132 4.188 4.320 0.000 0.000 0.215 92 A C 2.566 180.038 177.584 -0.187 0.000 1.191 92 A CA 1.563 53.489 52.037 -0.186 0.000 0.613 92 A CB -0.759 18.152 19.000 -0.147 0.000 0.829 92 A HN 0.347 nan 8.150 nan 0.000 0.442 93 A N -0.360 122.358 122.820 -0.171 0.000 1.986 93 A HA -0.112 4.208 4.320 0.000 0.000 0.220 93 A C 2.407 179.846 177.584 -0.241 0.000 1.171 93 A CA 2.275 54.214 52.037 -0.165 0.000 0.640 93 A CB -0.797 18.124 19.000 -0.133 0.000 0.811 93 A HN 0.480 nan 8.150 nan 0.000 0.451 94 S N -0.199 115.305 115.700 -0.326 0.000 2.371 94 S HA 0.077 4.548 4.470 0.000 0.000 0.224 94 S C 2.316 176.449 174.600 -0.779 0.000 1.029 94 S CA 0.914 58.752 58.200 -0.604 0.000 0.978 94 S CB -0.466 62.410 63.200 -0.539 0.000 0.833 94 S HN 0.812 nan 8.310 nan 0.000 0.466 95 A N 2.134 124.662 122.820 -0.486 0.000 1.940 95 A HA -0.202 4.118 4.320 0.000 0.000 0.219 95 A C 2.007 179.526 177.584 -0.107 0.000 1.176 95 A CA 2.127 53.944 52.037 -0.368 0.000 0.631 95 A CB -0.579 18.189 19.000 -0.387 0.000 0.814 95 A HN 0.376 nan 8.150 nan 0.000 0.446 96 K N 0.140 120.459 120.400 -0.135 0.000 2.009 96 K HA -0.129 4.191 4.320 0.000 0.000 0.210 96 K C 2.142 178.716 176.600 -0.043 0.000 1.049 96 K CA 1.935 58.189 56.287 -0.056 0.000 0.929 96 K CB -0.390 32.066 32.500 -0.074 0.000 0.714 96 K HN 0.461 nan 8.250 nan 0.000 0.440 97 R N -0.966 119.445 120.500 -0.148 0.000 2.091 97 R HA -0.149 4.191 4.340 0.000 0.000 0.238 97 R C 2.112 178.469 176.300 0.094 0.000 1.136 97 R CA 1.730 57.782 56.100 -0.081 0.000 0.959 97 R CB -0.482 29.714 30.300 -0.175 0.000 0.856 97 R HN 0.313 nan 8.270 nan 0.000 0.437 98 Y N -0.494 119.868 120.300 0.103 0.000 2.561 98 Y HA 0.159 4.709 4.550 0.000 0.000 0.291 98 Y C 1.559 177.549 175.900 0.150 0.000 1.141 98 Y CA 0.434 58.624 58.100 0.151 0.000 1.303 98 Y CB -0.404 38.213 38.460 0.262 0.000 1.015 98 Y HN 0.313 nan 8.280 nan 0.000 0.547 99 G N -0.501 108.463 108.800 0.273 0.000 2.203 99 G HA2 -0.270 3.691 3.960 0.000 0.000 0.231 99 G HA3 -0.270 3.691 3.960 0.000 0.000 0.231 99 G C -0.208 174.768 174.900 0.127 0.000 1.058 99 G CA -0.559 44.633 45.100 0.154 0.000 0.781 99 G HN 0.123 nan 8.290 nan 0.000 0.496 100 F N 0.537 120.515 119.950 0.046 0.000 2.450 100 F HA 0.311 4.839 4.527 0.001 0.000 0.339 100 F C 1.640 177.454 175.800 0.023 0.000 1.146 100 F CA 0.030 58.049 58.000 0.032 0.000 1.267 100 F CB 0.627 39.638 39.000 0.018 0.000 1.178 100 F HN 0.079 nan 8.300 nan 0.000 0.585 101 D N 1.034 121.520 120.400 0.143 0.000 2.323 101 D HA 0.226 4.866 4.640 0.000 0.000 0.209 101 D C 0.261 176.638 176.300 0.129 0.000 0.973 101 D CA 0.766 54.828 54.000 0.104 0.000 0.874 101 D CB 0.368 41.209 40.800 0.068 0.000 0.930 101 D HN 0.414 nan 8.370 nan 0.000 0.521 102 A N 0.010 122.933 122.820 0.172 0.000 2.586 102 A HA 0.505 4.826 4.320 0.000 0.000 0.291 102 A C -1.054 176.604 177.584 0.122 0.000 1.062 102 A CA -0.689 51.433 52.037 0.141 0.000 0.666 102 A CB 1.158 20.250 19.000 0.154 0.000 1.281 102 A HN -0.029 nan 8.150 nan 0.000 0.421 103 V N -1.769 118.193 119.914 0.080 0.000 3.046 103 V HA 1.004 5.124 4.120 0.000 0.000 0.316 103 V C -0.154 175.998 176.094 0.097 0.000 1.104 103 V CA -0.283 62.031 62.300 0.023 0.000 1.006 103 V CB 1.622 33.420 31.823 -0.041 0.000 1.058 103 V HN 1.714 nan 8.190 nan 0.000 0.440 104 S N 0.647 116.398 115.700 0.086 0.000 2.546 104 S HA 0.906 5.376 4.470 0.000 0.000 0.274 104 S C -0.736 174.056 174.600 0.320 0.000 1.121 104 S CA 0.099 58.470 58.200 0.285 0.000 0.887 104 S CB 1.609 65.056 63.200 0.412 0.000 1.094 104 S HN 2.115 nan 8.310 nan 0.000 0.474 105 A N 2.752 125.882 122.820 0.516 0.000 2.427 105 A HA 0.705 5.025 4.320 0.000 0.000 0.298 105 A C -0.436 177.598 177.584 0.749 0.000 1.036 105 A CA -0.577 51.764 52.037 0.506 0.000 0.701 105 A CB 1.397 20.507 19.000 0.183 0.000 1.250 105 A HN 1.005 nan 8.150 nan 0.000 0.412 106 V N 2.736 123.179 119.914 0.882 0.000 2.843 106 V HA 0.370 4.491 4.120 0.000 0.000 0.305 106 V C 1.087 177.409 176.094 0.379 0.000 1.065 106 V CA 0.758 63.331 62.300 0.455 0.000 1.116 106 V CB 1.107 33.116 31.823 0.310 0.000 0.968 106 V HN 1.306 nan 8.190 nan 0.000 0.487 107 T N 6.623 121.349 114.554 0.288 0.000 2.908 107 T HA 0.163 4.513 4.350 0.000 0.000 0.301 107 T C -2.383 172.470 174.700 0.255 0.000 1.019 107 T CA -0.905 61.350 62.100 0.257 0.000 1.152 107 T CB 0.461 69.382 68.868 0.087 0.000 0.966 107 T HN 0.701 nan 8.240 nan 0.000 0.540 108 P HA 0.211 nan 4.420 nan 0.000 0.267 108 P C -0.429 177.033 177.300 0.270 0.000 1.205 108 P CA -0.314 62.782 63.100 -0.007 0.000 0.765 108 P CB 0.200 31.621 31.700 -0.465 0.000 0.828 109 F N 1.435 121.498 119.950 0.188 0.000 2.629 109 F HA 0.536 5.063 4.527 -0.000 0.000 0.386 109 F C 1.590 177.459 175.800 0.114 0.000 1.135 109 F CA -1.293 56.772 58.000 0.108 0.000 1.116 109 F CB -0.251 38.730 39.000 -0.032 0.000 1.426 109 F HN 0.427 nan 8.300 nan 0.000 0.501 110 Y N -1.291 119.075 120.300 0.110 0.000 2.739 110 Y HA -0.383 4.167 4.550 -0.001 0.000 0.479 110 Y C -0.407 175.293 175.900 -0.334 0.000 1.139 110 Y CA 1.540 59.545 58.100 -0.159 0.000 2.846 110 Y CB -1.644 36.620 38.460 -0.326 0.000 1.043 110 Y HN 0.533 nan 8.280 nan 0.000 0.581 111 Y N 3.726 123.936 120.300 -0.151 0.000 2.346 111 Y HA 0.386 4.935 4.550 -0.001 0.000 0.330 111 Y C -1.951 173.487 175.900 -0.769 0.000 1.178 111 Y CA -2.311 55.479 58.100 -0.517 0.000 1.331 111 Y CB -0.164 37.888 38.460 -0.681 0.000 1.253 111 Y HN -0.031 nan 8.280 nan 0.000 0.529 112 P HA 0.095 nan 4.420 nan 0.000 0.271 112 P C -1.175 175.866 177.300 -0.432 0.000 1.233 112 P CA 0.273 63.203 63.100 -0.283 0.000 0.764 112 P CB 0.147 31.767 31.700 -0.134 0.000 0.825 113 F N 0.447 120.409 119.950 0.020 0.000 2.522 113 F HA 0.440 4.968 4.527 0.001 0.000 0.324 113 F C 1.199 176.979 175.800 -0.033 0.000 1.077 113 F CA -0.874 57.052 58.000 -0.122 0.000 0.944 113 F CB 1.284 40.017 39.000 -0.445 0.000 1.175 113 F HN 0.104 nan 8.300 nan 0.000 0.468 114 S N 1.491 117.298 115.700 0.179 0.000 2.600 114 S HA 0.097 4.567 4.470 0.000 0.000 0.265 114 S C 1.128 175.908 174.600 0.299 0.000 1.325 114 S CA -0.383 57.938 58.200 0.202 0.000 1.002 114 S CB 0.224 63.505 63.200 0.135 0.000 0.921 114 S HN 0.551 nan 8.310 nan 0.000 0.554 115 F N 2.397 122.480 119.950 0.222 0.000 2.126 115 F HA -0.044 4.483 4.527 0.000 0.000 0.299 115 F C 2.235 178.151 175.800 0.193 0.000 1.096 115 F CA 2.010 60.164 58.000 0.257 0.000 1.255 115 F CB -0.416 38.678 39.000 0.156 0.000 0.997 115 F HN 0.671 nan 8.300 nan 0.000 0.479 116 E N 0.621 120.818 120.200 -0.005 0.000 2.110 116 E HA -0.214 4.136 4.350 0.000 0.000 0.193 116 E C 2.173 178.689 176.600 -0.139 0.000 0.988 116 E CA 1.546 57.868 56.400 -0.130 0.000 0.804 116 E CB -0.322 29.373 29.700 -0.009 0.000 0.745 116 E HN 0.612 nan 8.360 nan 0.000 0.458 117 E N -0.650 119.492 120.200 -0.096 0.000 2.072 117 E HA -0.170 4.181 4.350 0.000 0.000 0.191 117 E C 2.014 178.481 176.600 -0.222 0.000 0.985 117 E CA 0.875 57.176 56.400 -0.164 0.000 0.801 117 E CB -0.208 29.385 29.700 -0.178 0.000 0.750 117 E HN 0.450 nan 8.360 nan 0.000 0.452 118 H N -0.564 118.455 119.070 -0.084 0.000 2.352 118 H HA -0.153 4.404 4.556 0.000 0.000 0.299 118 H C 2.244 177.598 175.328 0.043 0.000 1.097 118 H CA 1.525 57.561 56.048 -0.019 0.000 1.311 118 H CB -0.106 29.722 29.762 0.110 0.000 1.377 118 H HN 0.205 nan 8.280 nan 0.000 0.504 119 C N 0.388 119.634 119.300 -0.090 0.000 2.436 119 C HA -0.144 4.316 4.460 0.000 0.000 0.277 119 C C 2.420 177.434 174.990 0.039 0.000 1.241 119 C CA 0.988 59.956 59.018 -0.083 0.000 1.721 119 C CB -0.490 27.066 27.740 -0.308 0.000 2.043 119 C HN 0.633 nan 8.230 nan 0.000 0.472 120 D N -0.582 119.801 120.400 -0.028 0.000 2.116 120 D HA -0.170 4.470 4.640 0.000 0.000 0.193 120 D C 1.731 178.021 176.300 -0.017 0.000 0.998 120 D CA 1.725 55.709 54.000 -0.027 0.000 0.836 120 D CB -0.748 40.017 40.800 -0.058 0.000 0.951 120 D HN 0.653 nan 8.370 nan 0.000 0.449 121 H N -0.748 118.234 119.070 -0.147 0.000 2.292 121 H HA -0.233 4.323 4.556 0.001 0.000 0.292 121 H C 1.864 177.064 175.328 -0.214 0.000 1.100 121 H CA 2.036 57.943 56.048 -0.234 0.000 1.238 121 H CB -0.354 29.199 29.762 -0.348 0.000 1.355 121 H HN 0.227 nan 8.280 nan 0.000 0.484 122 Y N 0.090 120.413 120.300 0.038 0.000 2.200 122 Y HA -0.099 4.451 4.550 0.001 0.000 0.290 122 Y C 2.860 178.733 175.900 -0.046 0.000 1.137 122 Y CA 1.423 59.524 58.100 0.003 0.000 1.163 122 Y CB -0.209 38.289 38.460 0.064 0.000 0.988 122 Y HN 0.117 nan 8.280 nan 0.000 0.518 123 R N -0.140 120.420 120.500 0.099 0.000 2.080 123 R HA -0.219 4.121 4.340 0.000 0.000 0.236 123 R C 2.537 178.822 176.300 -0.024 0.000 1.137 123 R CA 1.404 57.523 56.100 0.031 0.000 0.943 123 R CB -0.838 29.468 30.300 0.011 0.000 0.846 123 R HN 0.342 nan 8.270 nan 0.000 0.431 124 A N 1.186 123.963 122.820 -0.073 0.000 1.917 124 A HA -0.185 4.135 4.320 0.000 0.000 0.219 124 A C 2.175 179.677 177.584 -0.137 0.000 1.182 124 A CA 1.534 53.502 52.037 -0.114 0.000 0.633 124 A CB -0.582 18.324 19.000 -0.156 0.000 0.819 124 A HN 0.243 nan 8.150 nan 0.000 0.448 125 I N -0.759 119.701 120.570 -0.182 0.000 2.353 125 I HA -0.191 3.980 4.170 0.000 0.000 0.248 125 I C 2.234 178.304 176.117 -0.078 0.000 1.119 125 I CA 0.932 62.131 61.300 -0.169 0.000 1.417 125 I CB -0.280 37.581 38.000 -0.231 0.000 1.078 125 I HN 0.289 nan 8.210 nan 0.000 0.421 126 I N 0.734 121.288 120.570 -0.026 0.000 2.226 126 I HA -0.304 3.866 4.170 0.000 0.000 0.245 126 I C 2.118 178.224 176.117 -0.017 0.000 1.100 126 I CA 1.352 62.654 61.300 0.004 0.000 1.374 126 I CB -0.432 37.589 38.000 0.035 0.000 1.057 126 I HN 0.212 nan 8.210 nan 0.000 0.413 127 D N 0.751 121.133 120.400 -0.030 0.000 2.137 127 D HA -0.184 4.456 4.640 0.000 0.000 0.189 127 D C 2.344 178.618 176.300 -0.044 0.000 0.998 127 D CA 1.788 55.767 54.000 -0.035 0.000 0.839 127 D CB -0.385 40.389 40.800 -0.043 0.000 0.962 127 D HN 0.149 nan 8.370 nan 0.000 0.446 128 S N 0.015 115.678 115.700 -0.063 0.000 2.442 128 S HA -0.091 4.380 4.470 0.000 0.000 0.236 128 S C 1.895 176.452 174.600 -0.071 0.000 1.007 128 S CA 0.869 59.025 58.200 -0.073 0.000 0.965 128 S CB -0.112 63.029 63.200 -0.097 0.000 0.773 128 S HN 0.382 nan 8.310 nan 0.000 0.504 129 A N 0.998 123.783 122.820 -0.059 0.000 2.067 129 A HA 0.094 4.415 4.320 0.000 0.000 0.217 129 A C 0.832 178.398 177.584 -0.029 0.000 1.156 129 A CA 0.675 52.683 52.037 -0.048 0.000 0.683 129 A CB -0.303 18.680 19.000 -0.028 0.000 0.808 129 A HN 0.362 nan 8.150 nan 0.000 0.455 130 D N -2.508 117.878 120.400 -0.024 0.000 2.812 130 D HA -0.088 4.553 4.640 0.000 0.000 0.237 130 D C 0.972 177.270 176.300 -0.003 0.000 1.162 130 D CA 1.850 55.840 54.000 -0.016 0.000 0.740 130 D CB -1.434 39.351 40.800 -0.025 0.000 1.000 130 D HN 1.320 nan 8.370 nan 0.000 0.416 131 G N -0.826 107.977 108.800 0.005 0.000 2.254 131 G HA2 -0.282 3.678 3.960 0.000 0.000 0.225 131 G HA3 -0.282 3.678 3.960 0.000 0.000 0.225 131 G C 0.210 175.125 174.900 0.026 0.000 1.003 131 G CA 0.019 45.127 45.100 0.015 0.000 0.622 131 G HN 0.533 nan 8.290 nan 0.000 0.507 132 L N 3.535 124.774 121.223 0.027 0.000 2.455 132 L HA 0.435 4.775 4.340 0.000 0.000 0.272 132 L C -1.451 175.449 176.870 0.050 0.000 1.174 132 L CA -1.218 53.650 54.840 0.045 0.000 0.869 132 L CB 0.241 42.328 42.059 0.047 0.000 1.130 132 L HN 0.045 nan 8.230 nan 0.000 0.474 133 P HA 0.210 nan 4.420 nan 0.000 0.274 133 P C -0.656 176.699 177.300 0.092 0.000 1.231 133 P CA -0.689 62.453 63.100 0.070 0.000 0.790 133 P CB 0.655 32.398 31.700 0.072 0.000 0.951 134 M N 2.908 122.567 119.600 0.098 0.000 2.277 134 M HA 0.307 4.787 4.480 0.000 0.000 0.350 134 M C -1.334 175.061 176.300 0.159 0.000 1.180 134 M CA -0.291 55.091 55.300 0.136 0.000 1.103 134 M CB 0.752 33.442 32.600 0.150 0.000 1.577 134 M HN -0.003 nan 8.290 nan 0.000 0.459 135 V N 6.259 126.307 119.914 0.222 0.000 2.313 135 V HA 0.337 4.457 4.120 0.000 0.000 0.278 135 V C -0.463 175.810 176.094 0.298 0.000 1.017 135 V CA -0.926 61.532 62.300 0.264 0.000 0.823 135 V CB 0.987 33.020 31.823 0.351 0.000 1.010 135 V HN 0.735 nan 8.190 nan 0.000 0.443 136 V N 5.580 125.607 119.914 0.187 0.000 2.585 136 V HA 0.057 4.177 4.120 0.000 0.000 0.296 136 V C -0.289 175.996 176.094 0.318 0.000 1.035 136 V CA 0.037 62.430 62.300 0.155 0.000 1.084 136 V CB 0.460 32.205 31.823 -0.130 0.000 0.953 136 V HN 0.733 nan 8.190 nan 0.000 0.483 137 Y N 6.259 126.722 120.300 0.272 0.000 2.345 137 Y HA 0.381 4.932 4.550 0.001 0.000 0.331 137 Y C -0.044 175.963 175.900 0.178 0.000 0.959 137 Y CA -1.816 56.416 58.100 0.220 0.000 1.204 137 Y CB 1.018 39.659 38.460 0.302 0.000 1.135 137 Y HN 0.746 nan 8.280 nan 0.000 0.477 138 N N 7.364 126.205 118.700 0.234 0.000 2.446 138 N HA 0.360 5.100 4.740 0.000 0.000 0.265 138 N C -1.516 173.973 175.510 -0.035 0.000 0.975 138 N CA -0.287 52.788 53.050 0.042 0.000 0.928 138 N CB 0.838 39.360 38.487 0.058 0.000 1.160 138 N HN 0.835 nan 8.380 nan 0.000 0.495 139 I N 6.254 126.718 120.570 -0.177 0.000 2.871 139 I HA 0.357 4.527 4.170 0.000 0.000 0.284 139 I C -2.012 174.054 176.117 -0.085 0.000 1.390 139 I CA -2.188 59.020 61.300 -0.153 0.000 0.958 139 I CB 1.451 39.288 38.000 -0.271 0.000 1.618 139 I HN 0.430 nan 8.210 nan 0.000 0.595 140 P HA -0.136 nan 4.420 nan 0.000 0.219 140 P C 1.424 178.730 177.300 0.010 0.000 1.146 140 P CA 1.341 64.440 63.100 -0.002 0.000 0.808 140 P CB 0.138 31.850 31.700 0.020 0.000 0.779 141 A N -0.752 122.098 122.820 0.049 0.000 2.015 141 A HA -0.078 4.242 4.320 0.000 0.000 0.219 141 A C 2.183 179.773 177.584 0.010 0.000 1.163 141 A CA 1.245 53.317 52.037 0.058 0.000 0.646 141 A CB -1.189 17.898 19.000 0.145 0.000 0.806 141 A HN 0.180 nan 8.150 nan 0.000 0.448 142 L N -1.002 120.202 121.223 -0.031 0.000 2.500 142 L HA 0.016 4.356 4.340 0.000 0.000 0.219 142 L C 2.653 179.425 176.870 -0.163 0.000 1.057 142 L CA 1.014 55.796 54.840 -0.097 0.000 0.854 142 L CB -0.207 41.784 42.059 -0.113 0.000 1.078 142 L HN 0.476 nan 8.230 nan 0.000 0.480 143 S N -0.199 115.421 115.700 -0.134 0.000 2.461 143 S HA 0.033 4.503 4.470 0.000 0.000 0.228 143 S C 1.725 176.333 174.600 0.013 0.000 1.005 143 S CA 0.694 58.852 58.200 -0.070 0.000 0.942 143 S CB 0.065 63.250 63.200 -0.026 0.000 0.776 143 S HN 0.501 nan 8.310 nan 0.000 0.514 144 G N 0.402 109.196 108.800 -0.010 0.000 2.168 144 G HA2 -0.243 3.718 3.960 0.000 0.000 0.263 144 G HA3 -0.243 3.718 3.960 0.000 0.000 0.263 144 G C 0.057 174.969 174.900 0.021 0.000 0.977 144 G CA 0.283 45.383 45.100 -0.000 0.000 0.659 144 G HN 0.796 nan 8.290 nan 0.000 0.533 145 V N 0.861 120.793 119.914 0.029 0.000 2.334 145 V HA 0.388 4.508 4.120 0.000 0.000 0.267 145 V C 0.433 176.527 176.094 0.000 0.000 1.040 145 V CA -0.331 61.986 62.300 0.029 0.000 0.866 145 V CB 1.333 33.163 31.823 0.011 0.000 1.019 145 V HN 0.307 nan 8.190 nan 0.000 0.468 146 K N 6.116 126.521 120.400 0.007 0.000 2.257 146 K HA 0.510 4.830 4.320 0.000 0.000 0.270 146 K C -0.727 175.860 176.600 -0.021 0.000 1.098 146 K CA -0.162 56.123 56.287 -0.004 0.000 0.943 146 K CB 0.806 33.307 32.500 0.001 0.000 1.316 146 K HN 0.560 nan 8.250 nan 0.000 0.447 147 L N 2.808 124.010 121.223 -0.035 0.000 2.305 147 L HA 0.205 4.545 4.340 0.000 0.000 0.281 147 L C 1.042 177.860 176.870 -0.086 0.000 1.085 147 L CA -0.561 54.238 54.840 -0.069 0.000 0.813 147 L CB 0.892 42.921 42.059 -0.050 0.000 1.157 147 L HN 0.624 nan 8.230 nan 0.000 0.436 148 T N -0.389 114.083 114.554 -0.136 0.000 2.868 148 T HA 0.122 4.472 4.350 0.000 0.000 0.292 148 T C 1.031 175.653 174.700 -0.130 0.000 1.028 148 T CA -0.752 61.272 62.100 -0.126 0.000 1.059 148 T CB 1.175 69.957 68.868 -0.144 0.000 0.991 148 T HN 0.501 nan 8.240 nan 0.000 0.531 149 L N 0.847 122.006 121.223 -0.108 0.000 2.043 149 L HA -0.091 4.249 4.340 0.000 0.000 0.212 149 L C 1.901 178.723 176.870 -0.080 0.000 1.075 149 L CA 2.057 56.842 54.840 -0.092 0.000 0.752 149 L CB -1.129 40.862 42.059 -0.114 0.000 0.891 149 L HN 0.735 nan 8.230 nan 0.000 0.432 150 D N -0.780 119.556 120.400 -0.106 0.000 2.117 150 D HA -0.193 4.447 4.640 0.000 0.000 0.197 150 D C 2.238 178.451 176.300 -0.144 0.000 0.987 150 D CA 1.399 55.340 54.000 -0.098 0.000 0.829 150 D CB -0.091 40.645 40.800 -0.106 0.000 0.961 150 D HN 0.567 nan 8.370 nan 0.000 0.460 151 Q N -0.102 119.507 119.800 -0.318 0.000 2.119 151 Q HA -0.031 4.309 4.340 0.000 0.000 0.201 151 Q C 2.441 178.376 176.000 -0.108 0.000 0.972 151 Q CA 0.628 56.060 55.803 -0.617 0.000 0.847 151 Q CB 0.080 28.184 28.738 -1.056 0.000 0.903 151 Q HN 0.347 nan 8.270 nan 0.000 0.433 152 I N 1.179 121.708 120.570 -0.069 0.000 2.226 152 I HA -0.288 3.882 4.170 0.000 0.000 0.245 152 I C 1.732 177.864 176.117 0.026 0.000 1.100 152 I CA 0.762 62.060 61.300 -0.002 0.000 1.374 152 I CB -0.388 37.600 38.000 -0.020 0.000 1.057 152 I HN 0.249 nan 8.210 nan 0.000 0.413 153 N N 0.601 119.344 118.700 0.072 0.000 2.069 153 N HA -0.145 4.595 4.740 0.000 0.000 0.191 153 N C 1.865 177.460 175.510 0.143 0.000 1.031 153 N CA 1.913 55.072 53.050 0.181 0.000 0.852 153 N CB -0.750 37.841 38.487 0.174 0.000 1.018 153 N HN 0.305 nan 8.380 nan 0.000 0.423 154 T N 2.057 116.701 114.554 0.150 0.000 2.708 154 T HA -0.019 4.331 4.350 0.000 0.000 0.266 154 T C 2.162 176.949 174.700 0.145 0.000 1.037 154 T CA 0.649 62.864 62.100 0.191 0.000 1.146 154 T CB -0.313 68.757 68.868 0.335 0.000 0.865 154 T HN 0.131 nan 8.240 nan 0.000 0.435 155 L N 1.329 122.647 121.223 0.158 0.000 2.046 155 L HA -0.086 4.255 4.340 0.000 0.000 0.208 155 L C 2.698 179.518 176.870 -0.083 0.000 1.077 155 L CA 1.210 56.054 54.840 0.007 0.000 0.747 155 L CB -0.632 41.398 42.059 -0.050 0.000 0.896 155 L HN 0.276 nan 8.230 nan 0.000 0.432 156 V N -3.980 115.871 119.914 -0.105 0.000 3.380 156 V HA -0.054 4.066 4.120 0.000 0.000 0.268 156 V C 1.908 177.920 176.094 -0.137 0.000 1.168 156 V CA 1.442 63.634 62.300 -0.181 0.000 1.156 156 V CB -0.820 30.794 31.823 -0.349 0.000 0.785 156 V HN 0.571 nan 8.190 nan 0.000 0.487 157 T N -2.079 112.447 114.554 -0.047 0.000 3.069 157 T HA 0.396 4.746 4.350 0.000 0.000 0.252 157 T C 0.553 175.265 174.700 0.021 0.000 1.053 157 T CA -0.301 61.809 62.100 0.016 0.000 0.964 157 T CB -0.443 68.477 68.868 0.086 0.000 1.005 157 T HN 0.407 nan 8.240 nan 0.000 0.532 158 L N 2.331 123.559 121.223 0.009 0.000 2.525 158 L HA 0.225 4.565 4.340 0.000 0.000 0.278 158 L C -2.153 174.727 176.870 0.017 0.000 1.218 158 L CA -1.744 53.105 54.840 0.016 0.000 0.878 158 L CB -0.262 41.804 42.059 0.012 0.000 1.127 158 L HN -0.015 nan 8.230 nan 0.000 0.492 159 P HA 0.012 nan 4.420 nan 0.000 0.261 159 P C 0.740 178.054 177.300 0.024 0.000 1.183 159 P CA 0.933 64.046 63.100 0.022 0.000 0.761 159 P CB 0.669 32.380 31.700 0.020 0.000 0.785 160 G N 1.613 110.428 108.800 0.025 0.000 2.195 160 G HA2 -0.212 3.748 3.960 0.000 0.000 0.246 160 G HA3 -0.212 3.748 3.960 0.000 0.000 0.246 160 G C 0.058 174.981 174.900 0.039 0.000 0.984 160 G CA -0.252 44.867 45.100 0.032 0.000 0.633 160 G HN 0.519 nan 8.290 nan 0.000 0.525 161 V N 1.575 121.506 119.914 0.028 0.000 2.427 161 V HA 0.556 4.676 4.120 0.000 0.000 0.268 161 V C 1.532 177.635 176.094 0.016 0.000 1.046 161 V CA 0.957 63.270 62.300 0.021 0.000 0.970 161 V CB 1.132 32.944 31.823 -0.018 0.000 1.001 161 V HN 0.597 nan 8.190 nan 0.000 0.476 162 G N 3.277 112.100 108.800 0.038 0.000 3.044 162 G HA2 0.614 4.575 3.960 0.000 0.000 0.223 162 G HA3 0.614 4.575 3.960 0.000 0.000 0.223 162 G C 0.268 175.181 174.900 0.021 0.000 1.123 162 G CA 0.733 45.854 45.100 0.034 0.000 0.765 162 G HN 1.007 nan 8.290 nan 0.000 0.546 163 A N -1.103 121.735 122.820 0.031 0.000 2.540 163 A HA 0.721 5.041 4.320 0.000 0.000 0.291 163 A C -2.063 175.544 177.584 0.037 0.000 1.083 163 A CA -0.502 51.539 52.037 0.006 0.000 0.650 163 A CB 1.027 20.061 19.000 0.057 0.000 1.292 163 A HN 0.679 nan 8.150 nan 0.000 0.435 167 T N 1.691 116.235 114.554 -0.017 0.000 3.766 167 T HA 0.520 4.871 4.350 0.000 0.000 0.327 167 T C -0.634 173.938 174.700 -0.214 0.000 1.595 167 T CA 0.187 62.124 62.100 -0.271 0.000 1.204 167 T CB 0.091 68.818 68.868 -0.234 0.000 1.245 167 T HN 0.370 nan 8.240 nan 0.000 0.875 168 S N 0.341 116.056 115.700 0.024 0.000 2.540 168 S HA 0.606 5.076 4.470 0.000 0.000 0.275 168 S C 1.101 175.916 174.600 0.358 0.000 1.123 168 S CA -0.580 57.768 58.200 0.246 0.000 0.907 168 S CB 1.522 64.801 63.200 0.132 0.000 1.081 168 S HN 0.447 nan 8.310 nan 0.000 0.476 169 G N 1.503 110.515 108.800 0.353 0.000 2.985 169 G HA2 0.105 4.065 3.960 0.000 0.000 0.209 169 G HA3 0.105 4.065 3.960 0.000 0.000 0.209 169 G C 0.093 175.068 174.900 0.125 0.000 1.165 169 G CA -0.102 45.116 45.100 0.196 0.000 0.776 169 G HN 0.686 nan 8.290 nan 0.000 0.541 170 D N 1.010 121.485 120.400 0.126 0.000 2.402 170 D HA 0.144 4.785 4.640 0.000 0.000 0.235 170 D C 1.403 177.769 176.300 0.111 0.000 1.226 170 D CA -0.347 53.717 54.000 0.107 0.000 0.918 170 D CB 0.356 41.210 40.800 0.091 0.000 1.043 170 D HN 0.054 nan 8.370 nan 0.000 0.506 171 L N 3.534 124.826 121.223 0.115 0.000 2.599 171 L HA -0.072 4.268 4.340 0.000 0.000 0.230 171 L C 1.489 178.454 176.870 0.159 0.000 1.141 171 L CA 0.054 54.959 54.840 0.109 0.000 0.877 171 L CB -0.300 41.808 42.059 0.082 0.000 1.009 171 L HN 0.454 nan 8.230 nan 0.000 0.447 172 Y N 1.344 121.655 120.300 0.019 0.000 2.153 172 Y HA -0.267 4.283 4.550 0.000 0.000 0.289 172 Y C 2.618 178.528 175.900 0.017 0.000 1.127 172 Y CA 1.637 59.745 58.100 0.014 0.000 1.131 172 Y CB -0.466 38.000 38.460 0.011 0.000 0.995 172 Y HN 0.175 nan 8.280 nan 0.000 0.505 173 Q N -0.642 119.153 119.800 -0.008 0.000 2.124 173 Q HA -0.259 4.081 4.340 0.000 0.000 0.202 173 Q C 2.308 178.286 176.000 -0.037 0.000 0.977 173 Q CA 1.969 57.697 55.803 -0.126 0.000 0.850 173 Q CB -0.196 28.497 28.738 -0.075 0.000 0.901 173 Q HN 0.516 nan 8.270 nan 0.000 0.429 174 M N 0.929 120.545 119.600 0.026 0.000 2.073 174 M HA -0.237 4.244 4.480 0.000 0.000 0.258 174 M C 1.920 178.237 176.300 0.028 0.000 1.070 174 M CA 1.853 57.173 55.300 0.033 0.000 1.103 174 M CB -0.395 32.235 32.600 0.049 0.000 1.321 174 M HN 0.178 nan 8.290 nan 0.000 0.405 175 E N -0.280 119.951 120.200 0.051 0.000 2.077 175 E HA -0.244 4.106 4.350 0.000 0.000 0.193 175 E C 1.945 178.563 176.600 0.030 0.000 0.989 175 E CA 1.759 58.193 56.400 0.056 0.000 0.800 175 E CB -0.259 29.507 29.700 0.110 0.000 0.746 175 E HN 0.734 nan 8.360 nan 0.000 0.452 176 Q N -0.022 119.770 119.800 -0.014 0.000 2.084 176 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 176 Q C 2.476 178.459 176.000 -0.027 0.000 0.978 176 Q CA 1.496 57.258 55.803 -0.067 0.000 0.844 176 Q CB -0.091 28.512 28.738 -0.226 0.000 0.898 176 Q HN 0.359 nan 8.270 nan 0.000 0.426 177 I N 0.321 120.895 120.570 0.006 0.000 2.226 177 I HA -0.269 3.902 4.170 0.000 0.000 0.245 177 I C 2.509 178.694 176.117 0.113 0.000 1.100 177 I CA 0.949 62.308 61.300 0.098 0.000 1.374 177 I CB -0.160 37.880 38.000 0.067 0.000 1.057 177 I HN 0.090 nan 8.210 nan 0.000 0.413 178 R N 1.577 122.107 120.500 0.051 0.000 2.096 178 R HA -0.185 4.156 4.340 0.000 0.000 0.235 178 R C 2.254 178.568 176.300 0.022 0.000 1.127 178 R CA 1.624 57.746 56.100 0.038 0.000 0.968 178 R CB -0.559 29.751 30.300 0.017 0.000 0.861 178 R HN 0.233 nan 8.270 nan 0.000 0.440 179 R N -0.174 120.328 120.500 0.005 0.000 2.092 179 R HA -0.105 4.235 4.340 0.000 0.000 0.231 179 R C 1.841 178.101 176.300 -0.067 0.000 1.119 179 R CA 1.784 57.872 56.100 -0.019 0.000 0.970 179 R CB -0.217 30.075 30.300 -0.012 0.000 0.864 179 R HN 0.268 nan 8.270 nan 0.000 0.440 180 E N -0.382 119.747 120.200 -0.119 0.000 2.230 180 E HA -0.080 4.270 4.350 0.000 0.000 0.192 180 E C -0.428 175.871 176.600 -0.501 0.000 0.987 180 E CA 1.064 57.270 56.400 -0.324 0.000 0.841 180 E CB 0.285 29.738 29.700 -0.412 0.000 0.783 180 E HN 0.550 nan 8.360 nan 0.000 0.481 181 H N -0.746 118.314 119.070 -0.017 0.000 2.448 181 H HA 0.233 4.789 4.556 0.000 0.000 0.237 181 H C -2.017 173.300 175.328 -0.019 0.000 1.391 181 H CA -1.727 54.311 56.048 -0.016 0.000 1.477 181 H CB 1.363 31.114 29.762 -0.019 0.000 1.520 181 H HN 0.084 nan 8.280 nan 0.000 0.502 182 P HA -0.152 nan 4.420 nan 0.000 0.221 182 P C 0.550 177.865 177.300 0.025 0.000 1.145 182 P CA 1.216 64.331 63.100 0.026 0.000 0.795 182 P CB 0.567 32.272 31.700 0.007 0.000 0.775 183 D N -1.356 119.065 120.400 0.035 0.000 2.379 183 D HA 0.061 4.701 4.640 0.000 0.000 0.208 183 D C 0.690 176.992 176.300 0.003 0.000 1.065 183 D CA -0.217 53.794 54.000 0.018 0.000 0.848 183 D CB 0.147 40.959 40.800 0.021 0.000 0.949 183 D HN 0.117 nan 8.370 nan 0.000 0.509 184 L N 2.082 123.311 121.223 0.011 0.000 2.499 184 L HA 0.006 4.346 4.340 0.000 0.000 0.273 184 L C -0.155 176.663 176.870 -0.088 0.000 1.195 184 L CA 0.056 54.876 54.840 -0.035 0.000 0.882 184 L CB 0.874 42.912 42.059 -0.035 0.000 1.133 184 L HN -0.294 nan 8.230 nan 0.000 0.483 185 V N 6.922 126.754 119.914 -0.135 0.000 2.479 185 V HA 0.094 4.214 4.120 0.000 0.000 0.281 185 V C 0.047 175.923 176.094 -0.363 0.000 1.031 185 V CA -0.097 62.038 62.300 -0.275 0.000 1.038 185 V CB 0.794 32.419 31.823 -0.330 0.000 0.981 185 V HN 0.580 nan 8.190 nan 0.000 0.478 186 L N 7.912 128.910 121.223 -0.375 0.000 2.427 186 L HA 0.505 4.845 4.340 0.000 0.000 0.264 186 L C -1.002 175.745 176.870 -0.205 0.000 0.989 186 L CA -0.321 54.383 54.840 -0.228 0.000 0.865 186 L CB 1.063 43.061 42.059 -0.102 0.000 1.209 186 L HN 0.508 nan 8.230 nan 0.000 0.430 187 Y N 2.632 122.939 120.300 0.011 0.000 2.336 187 Y HA 0.317 4.867 4.550 0.000 0.000 0.335 187 Y C 0.887 176.799 175.900 0.021 0.000 1.046 187 Y CA -0.315 57.797 58.100 0.020 0.000 1.198 187 Y CB 0.591 39.031 38.460 -0.034 0.000 1.182 187 Y HN 0.655 nan 8.280 nan 0.000 0.502 188 N N 1.465 120.296 118.700 0.219 0.000 2.483 188 N HA 0.145 4.885 4.740 0.000 0.000 0.264 188 N C 0.968 176.576 175.510 0.164 0.000 1.197 188 N CA 0.541 53.703 53.050 0.186 0.000 0.927 188 N CB 0.729 39.344 38.487 0.213 0.000 1.065 188 N HN 0.899 nan 8.380 nan 0.000 0.461 189 G N 2.096 110.925 108.800 0.048 0.000 2.762 189 G HA2 -0.017 3.944 3.960 0.000 0.000 0.209 189 G HA3 -0.017 3.944 3.960 0.000 0.000 0.209 189 G C -0.462 174.347 174.900 -0.152 0.000 1.134 189 G CA 0.047 45.077 45.100 -0.118 0.000 0.781 189 G HN 0.527 nan 8.290 nan 0.000 0.528 190 Y N 2.159 122.515 120.300 0.092 0.000 2.425 190 Y HA 0.278 4.828 4.550 0.000 0.000 0.347 190 Y C 0.856 176.846 175.900 0.150 0.000 0.976 190 Y CA -1.498 56.657 58.100 0.091 0.000 1.190 190 Y CB 1.324 39.838 38.460 0.089 0.000 1.136 190 Y HN 0.009 nan 8.280 nan 0.000 0.517 191 D N 0.975 121.537 120.400 0.269 0.000 2.149 191 D HA -0.210 4.431 4.640 0.000 0.000 0.198 191 D C 1.685 178.222 176.300 0.395 0.000 0.990 191 D CA 1.521 55.691 54.000 0.283 0.000 0.839 191 D CB 0.069 40.962 40.800 0.155 0.000 0.948 191 D HN 0.701 nan 8.370 nan 0.000 0.460 192 E N 0.924 121.297 120.200 0.288 0.000 2.516 192 E HA -0.096 4.254 4.350 0.000 0.000 0.199 192 E C 1.575 178.290 176.600 0.192 0.000 1.069 192 E CA 0.405 56.929 56.400 0.207 0.000 0.876 192 E CB -0.340 29.427 29.700 0.111 0.000 0.843 192 E HN 0.538 nan 8.360 nan 0.000 0.530 193 I N -4.272 116.447 120.570 0.249 0.000 3.966 193 I HA 0.298 4.468 4.170 0.000 0.000 0.324 193 I C 1.298 177.561 176.117 0.244 0.000 1.517 193 I CA -0.753 60.666 61.300 0.198 0.000 1.117 193 I CB -0.162 37.925 38.000 0.146 0.000 1.190 193 I HN -0.237 nan 8.210 nan 0.000 0.466 194 F N 3.047 123.108 119.950 0.185 0.000 2.063 194 F HA -0.259 4.268 4.527 0.000 0.000 0.298 194 F C 2.496 178.374 175.800 0.130 0.000 1.109 194 F CA 2.439 60.556 58.000 0.194 0.000 1.212 194 F CB -0.204 38.986 39.000 0.317 0.000 0.973 194 F HN 0.227 nan 8.300 nan 0.000 0.480 195 A N -0.545 122.359 122.820 0.141 0.000 1.892 195 A HA -0.232 4.088 4.320 0.000 0.000 0.218 195 A C 2.360 179.908 177.584 -0.060 0.000 1.188 195 A CA 2.415 54.447 52.037 -0.009 0.000 0.631 195 A CB -1.380 17.661 19.000 0.069 0.000 0.822 195 A HN 0.476 nan 8.150 nan 0.000 0.447 196 S N -0.555 115.146 115.700 0.001 0.000 2.383 196 S HA -0.008 4.462 4.470 0.000 0.000 0.227 196 S C 2.064 176.651 174.600 -0.021 0.000 1.026 196 S CA 0.927 59.127 58.200 -0.001 0.000 0.981 196 S CB -0.636 62.582 63.200 0.030 0.000 0.818 196 S HN 0.794 nan 8.310 nan 0.000 0.472 197 G N 2.019 110.803 108.800 -0.027 0.000 2.440 197 G HA2 -0.153 3.807 3.960 0.000 0.000 0.218 197 G HA3 -0.153 3.807 3.960 0.000 0.000 0.218 197 G C 1.320 176.154 174.900 -0.110 0.000 1.154 197 G CA 0.618 45.695 45.100 -0.038 0.000 0.767 197 G HN 0.423 nan 8.290 nan 0.000 0.552 198 L N -0.484 120.596 121.223 -0.240 0.000 2.046 198 L HA -0.045 4.295 4.340 0.000 0.000 0.208 198 L C 2.728 179.528 176.870 -0.117 0.000 1.077 198 L CA 0.587 55.287 54.840 -0.233 0.000 0.747 198 L CB -0.447 41.397 42.059 -0.358 0.000 0.896 198 L HN 0.221 nan 8.230 nan 0.000 0.432 199 L N 0.266 121.437 121.223 -0.088 0.000 2.083 199 L HA -0.128 4.212 4.340 0.000 0.000 0.209 199 L C 2.540 179.396 176.870 -0.023 0.000 1.083 199 L CA 1.927 56.741 54.840 -0.044 0.000 0.752 199 L CB -0.642 41.401 42.059 -0.027 0.000 0.899 199 L HN 0.144 nan 8.230 nan 0.000 0.433 200 A N -1.565 121.246 122.820 -0.016 0.000 2.066 200 A HA 0.330 4.650 4.320 0.000 0.000 0.218 200 A C 1.795 179.381 177.584 0.004 0.000 1.157 200 A CA 1.083 53.125 52.037 0.008 0.000 0.670 200 A CB -0.535 18.482 19.000 0.028 0.000 0.804 200 A HN 0.724 nan 8.150 nan 0.000 0.453 201 G N -3.020 105.769 108.800 -0.018 0.000 2.559 201 G HA2 0.301 4.261 3.960 0.000 0.000 0.202 201 G HA3 0.301 4.261 3.960 0.000 0.000 0.202 201 G C 0.308 175.188 174.900 -0.033 0.000 0.992 201 G CA 0.036 45.125 45.100 -0.018 0.000 0.764 201 G HN 1.237 nan 8.290 nan 0.000 0.525 202 A N 0.994 123.785 122.820 -0.048 0.000 2.407 202 A HA 0.543 4.863 4.320 0.000 0.000 0.248 202 A C 0.806 178.344 177.584 -0.076 0.000 1.082 202 A CA 0.885 52.889 52.037 -0.057 0.000 0.785 202 A CB 0.316 19.286 19.000 -0.051 0.000 1.020 202 A HN 0.713 nan 8.150 nan 0.000 0.489 203 D N -0.058 120.303 120.400 -0.066 0.000 2.623 203 D HA 0.460 5.100 4.640 0.000 0.000 0.252 203 D C 0.267 176.574 176.300 0.011 0.000 1.294 203 D CA 0.483 54.456 54.000 -0.045 0.000 0.824 203 D CB -0.034 40.738 40.800 -0.047 0.000 1.070 203 D HN 0.932 nan 8.370 nan 0.000 0.487 204 G N -1.638 107.205 108.800 0.072 0.000 2.335 204 G HA2 0.579 4.539 3.960 0.000 0.000 0.291 204 G HA3 0.579 4.539 3.960 0.000 0.000 0.291 204 G C -1.159 174.023 174.900 0.470 0.000 1.261 204 G CA -0.322 44.947 45.100 0.280 0.000 0.871 204 G HN 0.662 nan 8.290 nan 0.000 0.491 205 G N -1.109 108.066 108.800 0.624 0.000 2.655 205 G HA2 0.600 4.560 3.960 0.000 0.000 0.296 205 G HA3 0.600 4.560 3.960 0.000 0.000 0.296 205 G C -1.636 173.441 174.900 0.295 0.000 1.485 205 G CA -0.602 44.842 45.100 0.573 0.000 0.869 205 G HN 0.758 nan 8.290 nan 0.000 0.540 206 I N 1.034 121.549 120.570 -0.092 0.000 2.406 206 I HA 0.736 4.907 4.170 0.000 0.000 0.290 206 I C 0.534 176.196 176.117 -0.758 0.000 0.999 206 I CA -0.551 60.441 61.300 -0.514 0.000 1.124 206 I CB 2.233 39.731 38.000 -0.836 0.000 1.289 206 I HN 0.762 nan 8.210 nan 0.000 0.441 207 G N 2.212 110.221 108.800 -1.318 0.000 2.720 207 G HA2 0.373 4.333 3.960 0.000 0.000 0.295 207 G HA3 0.373 4.333 3.960 0.000 0.000 0.295 207 G C 0.168 174.483 174.900 -0.975 0.000 1.437 207 G CA -0.146 44.140 45.100 -1.356 0.000 0.886 207 G HN 0.583 nan 8.290 nan 0.000 0.509 208 S N -0.758 114.647 115.700 -0.491 0.000 2.406 208 S HA -0.102 4.368 4.470 0.000 0.000 0.224 208 S C 2.283 176.799 174.600 -0.140 0.000 1.030 208 S CA 1.952 60.014 58.200 -0.230 0.000 0.958 208 S CB -0.535 62.661 63.200 -0.006 0.000 0.811 208 S HN 1.207 nan 8.310 nan 0.000 0.489 209 T N -1.351 113.138 114.554 -0.107 0.000 3.072 209 T HA 0.004 4.354 4.350 0.000 0.000 0.266 209 T C 1.377 176.141 174.700 0.108 0.000 1.127 209 T CA 0.421 62.541 62.100 0.033 0.000 1.107 209 T CB -0.756 68.183 68.868 0.119 0.000 0.910 209 T HN 0.368 nan 8.240 nan 0.000 0.513 210 Y N 2.409 122.564 120.300 -0.242 0.000 2.403 210 Y HA 0.057 4.607 4.550 0.001 0.000 0.291 210 Y C 2.401 178.254 175.900 -0.078 0.000 1.143 210 Y CA -0.586 57.382 58.100 -0.219 0.000 1.257 210 Y CB -1.254 37.024 38.460 -0.303 0.000 0.984 210 Y HN 0.338 nan 8.280 nan 0.000 0.550 211 N N 0.830 119.590 118.700 0.099 0.000 2.137 211 N HA -0.175 4.566 4.740 0.000 0.000 0.190 211 N C 1.647 177.276 175.510 0.199 0.000 1.017 211 N CA 2.095 55.217 53.050 0.120 0.000 0.859 211 N CB -0.209 38.304 38.487 0.043 0.000 1.002 211 N HN 0.584 nan 8.380 nan 0.000 0.428 212 I N -2.788 117.857 120.570 0.125 0.000 4.139 212 I HA 0.264 4.435 4.170 0.000 0.000 0.335 212 I C 1.012 177.096 176.117 -0.055 0.000 1.327 212 I CA 0.038 61.428 61.300 0.150 0.000 1.112 212 I CB 0.335 38.390 38.000 0.092 0.000 1.058 212 I HN -0.098 nan 8.210 nan 0.000 0.396 213 M N -0.258 119.154 119.600 -0.313 0.000 4.919 213 M HA 0.507 4.988 4.480 0.000 0.000 0.591 213 M C 0.372 176.176 176.300 -0.827 0.000 2.207 213 M CA -0.099 54.600 55.300 -1.001 0.000 0.471 213 M CB 0.005 32.239 32.600 -0.610 0.000 1.465 213 M HN -0.047 nan 8.290 nan 0.000 0.636 214 G N 1.050 109.573 108.800 -0.462 0.000 2.534 214 G HA2 -0.105 3.856 3.960 0.000 0.000 0.217 214 G HA3 -0.105 3.856 3.960 0.000 0.000 0.217 214 G C 0.775 175.590 174.900 -0.140 0.000 1.128 214 G CA 0.791 45.790 45.100 -0.168 0.000 0.784 214 G HN 0.936 nan 8.290 nan 0.000 0.542 215 W N 0.819 122.106 121.300 -0.022 0.000 2.467 215 W HA 0.187 4.848 4.660 0.001 0.000 0.275 215 W C 2.180 178.652 176.519 -0.080 0.000 1.239 215 W CA 0.324 57.639 57.345 -0.049 0.000 1.266 215 W CB -0.205 29.227 29.460 -0.047 0.000 1.112 215 W HN -0.022 nan 8.180 nan 0.000 0.576 216 R N -0.259 119.902 120.500 -0.565 0.000 2.096 216 R HA -0.157 4.184 4.340 0.000 0.000 0.235 216 R C 2.031 178.058 176.300 -0.454 0.000 1.127 216 R CA 1.940 57.764 56.100 -0.461 0.000 0.968 216 R CB -0.943 28.958 30.300 -0.665 0.000 0.861 216 R HN 0.305 nan 8.270 nan 0.000 0.440 217 Y N 0.916 120.955 120.300 -0.435 0.000 2.263 217 Y HA -0.107 4.443 4.550 0.001 0.000 0.292 217 Y C 2.675 178.413 175.900 -0.271 0.000 1.130 217 Y CA 0.827 58.573 58.100 -0.590 0.000 1.179 217 Y CB -0.110 37.583 38.460 -1.279 0.000 0.998 217 Y HN -0.019 nan 8.280 nan 0.000 0.532 218 Q N -0.301 119.463 119.800 -0.059 0.000 2.124 218 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 218 Q C 2.574 178.614 176.000 0.066 0.000 0.977 218 Q CA 1.440 57.268 55.803 0.041 0.000 0.850 218 Q CB -0.867 27.905 28.738 0.056 0.000 0.901 218 Q HN 0.618 nan 8.270 nan 0.000 0.429 219 G N 0.957 109.781 108.800 0.040 0.000 2.422 219 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 219 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 219 G C 1.538 176.467 174.900 0.049 0.000 1.146 219 G CA 0.463 45.590 45.100 0.047 0.000 0.769 219 G HN 0.271 nan 8.290 nan 0.000 0.547 220 I N 0.280 120.887 120.570 0.061 0.000 2.315 220 I HA -0.124 4.047 4.170 0.000 0.000 0.248 220 I C 2.740 178.947 176.117 0.149 0.000 1.117 220 I CA 0.294 61.666 61.300 0.121 0.000 1.404 220 I CB -0.141 37.996 38.000 0.228 0.000 1.071 220 I HN 0.020 nan 8.210 nan 0.000 0.419 221 V N 1.067 121.108 119.914 0.212 0.000 2.255 221 V HA -0.352 3.769 4.120 0.000 0.000 0.247 221 V C 2.533 178.675 176.094 0.081 0.000 1.051 221 V CA 2.194 64.584 62.300 0.150 0.000 1.018 221 V CB -0.731 31.203 31.823 0.186 0.000 0.641 221 V HN 0.414 nan 8.190 nan 0.000 0.445 222 K N 0.269 120.714 120.400 0.074 0.000 2.032 222 K HA -0.222 4.098 4.320 0.000 0.000 0.209 222 K C 2.178 178.801 176.600 0.038 0.000 1.048 222 K CA 1.802 58.119 56.287 0.050 0.000 0.927 222 K CB -0.436 32.092 32.500 0.047 0.000 0.712 222 K HN 0.422 nan 8.250 nan 0.000 0.441 223 A N 1.019 123.863 122.820 0.039 0.000 1.933 223 A HA -0.122 4.198 4.320 0.000 0.000 0.218 223 A C 2.123 179.720 177.584 0.022 0.000 1.175 223 A CA 1.370 53.424 52.037 0.028 0.000 0.628 223 A CB -0.572 18.444 19.000 0.028 0.000 0.814 223 A HN 0.342 nan 8.150 nan 0.000 0.444 224 L N -1.078 120.158 121.223 0.023 0.000 2.056 224 L HA -0.145 4.195 4.340 0.000 0.000 0.207 224 L C 2.587 179.462 176.870 0.008 0.000 1.078 224 L CA 1.705 56.550 54.840 0.009 0.000 0.749 224 L CB -0.376 41.681 42.059 -0.005 0.000 0.901 224 L HN 0.382 nan 8.230 nan 0.000 0.433 225 K N 0.266 120.674 120.400 0.014 0.000 2.209 225 K HA -0.178 4.143 4.320 0.000 0.000 0.204 225 K C 1.529 178.136 176.600 0.012 0.000 1.048 225 K CA 1.346 57.641 56.287 0.013 0.000 0.940 225 K CB 0.168 32.681 32.500 0.021 0.000 0.729 225 K HN 0.368 nan 8.250 nan 0.000 0.451 226 E N -1.772 118.436 120.200 0.013 0.000 2.481 226 E HA 0.103 4.454 4.350 0.000 0.000 0.198 226 E C 0.503 177.108 176.600 0.009 0.000 1.027 226 E CA 0.354 56.761 56.400 0.011 0.000 0.900 226 E CB 1.020 30.728 29.700 0.013 0.000 0.993 226 E HN 0.455 nan 8.360 nan 0.000 0.482 227 G N 2.071 110.875 108.800 0.008 0.000 2.141 227 G HA2 -0.193 3.767 3.960 0.000 0.000 0.242 227 G HA3 -0.193 3.767 3.960 0.000 0.000 0.242 227 G C -0.285 174.619 174.900 0.006 0.000 0.982 227 G CA -0.101 45.002 45.100 0.006 0.000 0.662 227 G HN 0.183 nan 8.290 nan 0.000 0.527 228 D N 0.690 121.095 120.400 0.009 0.000 2.619 228 D HA 0.336 4.976 4.640 0.000 0.000 0.224 228 D C 1.955 178.261 176.300 0.010 0.000 1.133 228 D CA -0.349 53.656 54.000 0.009 0.000 1.017 228 D CB 0.077 40.885 40.800 0.012 0.000 1.077 228 D HN 0.388 nan 8.370 nan 0.000 0.503 229 I N 0.266 120.840 120.570 0.007 0.000 2.252 229 I HA -0.273 3.897 4.170 0.000 0.000 0.245 229 I C 2.528 178.649 176.117 0.008 0.000 1.102 229 I CA 0.830 62.134 61.300 0.007 0.000 1.385 229 I CB 0.043 38.045 38.000 0.004 0.000 1.064 229 I HN 0.195 nan 8.210 nan 0.000 0.414 230 Q N 0.280 120.084 119.800 0.007 0.000 2.096 230 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 230 Q C 2.258 178.262 176.000 0.007 0.000 0.982 230 Q CA 2.243 58.050 55.803 0.006 0.000 0.850 230 Q CB -0.399 28.343 28.738 0.006 0.000 0.901 230 Q HN 0.507 nan 8.270 nan 0.000 0.422 231 T N 1.045 115.604 114.554 0.009 0.000 2.708 231 T HA -0.123 4.227 4.350 0.000 0.000 0.266 231 T C 1.875 176.581 174.700 0.009 0.000 1.037 231 T CA 1.316 63.422 62.100 0.010 0.000 1.146 231 T CB -0.316 68.560 68.868 0.013 0.000 0.865 231 T HN 0.419 nan 8.240 nan 0.000 0.435 232 A N 1.652 124.480 122.820 0.014 0.000 1.873 232 A HA -0.263 4.057 4.320 0.000 0.000 0.218 232 A C 2.274 179.867 177.584 0.014 0.000 1.193 232 A CA 2.012 54.060 52.037 0.020 0.000 0.629 232 A CB -0.850 18.163 19.000 0.023 0.000 0.826 232 A HN 0.586 nan 8.150 nan 0.000 0.447 233 Q N -0.924 118.883 119.800 0.012 0.000 2.124 233 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 233 Q C 2.246 178.247 176.000 0.003 0.000 0.977 233 Q CA 1.436 57.245 55.803 0.010 0.000 0.850 233 Q CB -0.184 28.559 28.738 0.009 0.000 0.901 233 Q HN 0.629 nan 8.270 nan 0.000 0.429 234 K N 1.274 121.674 120.400 -0.000 0.000 2.026 234 K HA -0.147 4.174 4.320 0.000 0.000 0.208 234 K C 1.946 178.535 176.600 -0.018 0.000 1.048 234 K CA 1.096 57.380 56.287 -0.005 0.000 0.929 234 K CB -0.157 32.343 32.500 0.000 0.000 0.713 234 K HN 0.231 nan 8.250 nan 0.000 0.439 235 L N 0.821 122.027 121.223 -0.029 0.000 2.046 235 L HA -0.193 4.147 4.340 0.000 0.000 0.208 235 L C 2.859 179.664 176.870 -0.108 0.000 1.077 235 L CA 1.325 56.121 54.840 -0.073 0.000 0.747 235 L CB -0.445 41.565 42.059 -0.081 0.000 0.896 235 L HN 0.248 nan 8.230 nan 0.000 0.432 236 Q N -0.159 119.606 119.800 -0.057 0.000 2.084 236 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 236 Q C 2.069 178.053 176.000 -0.027 0.000 0.978 236 Q CA 2.410 58.194 55.803 -0.033 0.000 0.844 236 Q CB -0.350 28.410 28.738 0.037 0.000 0.898 236 Q HN 0.348 nan 8.270 nan 0.000 0.426 237 T N 1.027 115.571 114.554 -0.017 0.000 2.652 237 T HA -0.156 4.194 4.350 0.000 0.000 0.267 237 T C 1.441 176.128 174.700 -0.022 0.000 1.039 237 T CA 1.470 63.565 62.100 -0.010 0.000 1.153 237 T CB -0.271 68.594 68.868 -0.004 0.000 0.863 237 T HN 0.319 nan 8.240 nan 0.000 0.428 238 E N 0.613 120.791 120.200 -0.038 0.000 2.058 238 E HA -0.121 4.229 4.350 0.000 0.000 0.194 238 E C 2.614 179.176 176.600 -0.063 0.000 0.997 238 E CA 0.822 57.196 56.400 -0.042 0.000 0.801 238 E CB -0.899 28.774 29.700 -0.044 0.000 0.746 238 E HN 0.502 nan 8.360 nan 0.000 0.450 239 C N 1.096 120.323 119.300 -0.121 0.000 2.385 239 C HA -0.178 4.282 4.460 0.000 0.000 0.275 239 C C 2.399 177.383 174.990 -0.010 0.000 1.207 239 C CA 1.103 60.051 59.018 -0.116 0.000 1.760 239 C CB -1.494 26.101 27.740 -0.242 0.000 2.051 239 C HN 0.527 nan 8.230 nan 0.000 0.467 240 N N 0.044 118.746 118.700 0.003 0.000 2.244 240 N HA -0.118 4.623 4.740 0.000 0.000 0.183 240 N C 1.692 177.210 175.510 0.012 0.000 1.016 240 N CA 0.798 53.862 53.050 0.024 0.000 0.866 240 N CB -0.143 38.359 38.487 0.026 0.000 0.980 240 N HN 0.614 nan 8.380 nan 0.000 0.430 241 K N 0.639 121.040 120.400 0.002 0.000 2.147 241 K HA -0.062 4.258 4.320 0.000 0.000 0.205 241 K C 1.926 178.529 176.600 0.005 0.000 1.049 241 K CA 0.782 57.072 56.287 0.004 0.000 0.936 241 K CB 0.067 32.569 32.500 0.003 0.000 0.722 241 K HN 0.021 nan 8.250 nan 0.000 0.446 242 V N 1.401 121.318 119.914 0.005 0.000 2.346 242 V HA -0.186 3.934 4.120 0.000 0.000 0.244 242 V C 2.083 178.182 176.094 0.009 0.000 1.037 242 V CA 1.393 63.698 62.300 0.009 0.000 1.029 242 V CB -0.293 31.536 31.823 0.011 0.000 0.663 242 V HN 0.232 nan 8.190 nan 0.000 0.454 243 I N 0.323 120.907 120.570 0.022 0.000 2.208 243 I HA -0.261 3.909 4.170 0.000 0.000 0.245 243 I C 2.269 178.383 176.117 -0.005 0.000 1.097 243 I CA 1.567 62.880 61.300 0.022 0.000 1.363 243 I CB -0.548 37.482 38.000 0.051 0.000 1.051 243 I HN 0.309 nan 8.210 nan 0.000 0.413 244 D N 0.721 121.118 120.400 -0.005 0.000 2.126 244 D HA -0.223 4.417 4.640 0.000 0.000 0.190 244 D C 1.995 178.272 176.300 -0.039 0.000 1.001 244 D CA 1.342 55.333 54.000 -0.015 0.000 0.841 244 D CB -0.458 40.339 40.800 -0.004 0.000 0.949 244 D HN 0.166 nan 8.370 nan 0.000 0.446 245 L N 0.617 121.816 121.223 -0.039 0.000 2.017 245 L HA -0.111 4.230 4.340 0.000 0.000 0.208 245 L C 2.248 179.036 176.870 -0.136 0.000 1.073 245 L CA 1.430 56.222 54.840 -0.080 0.000 0.745 245 L CB -0.701 41.333 42.059 -0.042 0.000 0.894 245 L HN 0.066 nan 8.230 nan 0.000 0.432 246 L N -1.001 120.171 121.223 -0.085 0.000 2.079 246 L HA -0.269 4.072 4.340 0.000 0.000 0.210 246 L C 2.534 179.333 176.870 -0.117 0.000 1.081 246 L CA 1.506 56.292 54.840 -0.091 0.000 0.752 246 L CB -0.517 41.518 42.059 -0.040 0.000 0.896 246 L HN 0.319 nan 8.230 nan 0.000 0.433 247 I N -0.380 120.134 120.570 -0.094 0.000 2.315 247 I HA -0.275 3.896 4.170 0.000 0.000 0.248 247 I C 2.477 178.525 176.117 -0.114 0.000 1.117 247 I CA 1.283 62.529 61.300 -0.090 0.000 1.404 247 I CB -0.248 37.717 38.000 -0.057 0.000 1.071 247 I HN 0.234 nan 8.210 nan 0.000 0.419 248 K N 0.235 120.539 120.400 -0.160 0.000 2.097 248 K HA -0.129 4.192 4.320 0.000 0.000 0.205 248 K C 2.069 178.425 176.600 -0.407 0.000 1.050 248 K CA 1.955 58.110 56.287 -0.220 0.000 0.938 248 K CB -0.217 32.137 32.500 -0.243 0.000 0.718 248 K HN 0.466 nan 8.250 nan 0.000 0.442 249 T N -2.459 111.805 114.554 -0.483 0.000 3.054 249 T HA 0.175 4.525 4.350 0.000 0.000 0.259 249 T C 0.783 175.386 174.700 -0.161 0.000 1.092 249 T CA 0.301 62.133 62.100 -0.445 0.000 1.121 249 T CB 0.338 68.983 68.868 -0.372 0.000 0.912 249 T HN 0.267 nan 8.240 nan 0.000 0.489 250 G N 0.245 108.962 108.800 -0.140 0.000 3.355 250 G HA2 -0.035 3.926 3.960 0.000 0.000 0.686 250 G HA3 -0.035 3.926 3.960 0.000 0.000 0.686 250 G C 0.200 175.011 174.900 -0.147 0.000 1.097 250 G CA -0.482 44.550 45.100 -0.113 0.000 0.881 250 G HN 0.239 nan 8.290 nan 0.000 0.550 251 V N 3.434 123.219 119.914 -0.216 0.000 2.270 251 V HA -0.075 4.045 4.120 0.000 0.000 0.245 251 V C 2.686 178.742 176.094 -0.063 0.000 1.043 251 V CA 2.650 64.848 62.300 -0.170 0.000 1.014 251 V CB -0.794 30.901 31.823 -0.213 0.000 0.645 251 V HN 0.703 nan 8.190 nan 0.000 0.447 252 F N 1.474 121.326 119.950 -0.164 0.000 2.134 252 F HA -0.128 4.399 4.527 0.000 0.000 0.299 252 F C 2.598 178.284 175.800 -0.190 0.000 1.097 252 F CA 1.722 59.595 58.000 -0.212 0.000 1.264 252 F CB -1.120 37.671 39.000 -0.349 0.000 1.001 252 F HN 0.245 nan 8.300 nan 0.000 0.479 253 R N 0.044 120.524 120.500 -0.032 0.000 2.127 253 R HA 0.147 4.487 4.340 0.000 0.000 0.217 253 R C 2.424 178.713 176.300 -0.019 0.000 1.074 253 R CA 1.091 57.169 56.100 -0.037 0.000 0.991 253 R CB -1.420 28.855 30.300 -0.043 0.000 0.895 253 R HN 0.227 nan 8.270 nan 0.000 0.450 254 G N 2.373 111.156 108.800 -0.027 0.000 2.446 254 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 254 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 254 G C 1.522 176.428 174.900 0.010 0.000 1.168 254 G CA 0.902 45.993 45.100 -0.015 0.000 0.771 254 G HN 0.165 nan 8.290 nan 0.000 0.551 255 L N -0.065 121.166 121.223 0.013 0.000 1.994 255 L HA -0.085 4.256 4.340 0.000 0.000 0.208 255 L C 3.026 179.894 176.870 -0.004 0.000 1.071 255 L CA 1.579 56.430 54.840 0.018 0.000 0.745 255 L CB -0.333 41.745 42.059 0.032 0.000 0.892 255 L HN 0.180 nan 8.230 nan 0.000 0.431 256 K N -0.814 119.573 120.400 -0.022 0.000 2.103 256 K HA -0.161 4.159 4.320 0.000 0.000 0.207 256 K C 2.047 178.624 176.600 -0.040 0.000 1.048 256 K CA 1.886 58.142 56.287 -0.050 0.000 0.930 256 K CB -0.279 32.183 32.500 -0.064 0.000 0.716 256 K HN 0.310 nan 8.250 nan 0.000 0.444 257 T N 0.843 115.383 114.554 -0.025 0.000 2.737 257 T HA -0.103 4.247 4.350 0.000 0.000 0.265 257 T C 1.987 176.719 174.700 0.053 0.000 1.038 257 T CA 1.052 63.131 62.100 -0.035 0.000 1.144 257 T CB -0.243 68.630 68.868 0.009 0.000 0.866 257 T HN -0.067 nan 8.240 nan 0.000 0.434 258 V N 1.674 121.660 119.914 0.119 0.000 2.250 258 V HA -0.222 3.898 4.120 0.000 0.000 0.253 258 V C 2.492 178.637 176.094 0.085 0.000 1.065 258 V CA 1.794 64.189 62.300 0.159 0.000 1.039 258 V CB -0.632 31.250 31.823 0.100 0.000 0.647 258 V HN 0.447 nan 8.190 nan 0.000 0.446 259 L N -0.741 120.475 121.223 -0.011 0.000 2.191 259 L HA -0.197 4.143 4.340 0.000 0.000 0.212 259 L C 2.522 179.323 176.870 -0.115 0.000 1.103 259 L CA 1.697 56.465 54.840 -0.120 0.000 0.769 259 L CB -0.754 41.211 42.059 -0.156 0.000 0.908 259 L HN 0.562 nan 8.230 nan 0.000 0.438 260 H N -0.461 118.495 119.070 -0.189 0.000 2.326 260 H HA -0.203 4.353 4.556 0.001 0.000 0.301 260 H C 1.956 177.160 175.328 -0.207 0.000 1.081 260 H CA 1.767 57.666 56.048 -0.247 0.000 1.334 260 H CB -0.059 29.483 29.762 -0.366 0.000 1.385 260 H HN 0.261 nan 8.280 nan 0.000 0.504 261 Y N 0.465 120.718 120.300 -0.079 0.000 2.569 261 Y HA -0.061 4.489 4.550 0.000 0.000 0.293 261 Y C 2.306 178.142 175.900 -0.106 0.000 1.144 261 Y CA 0.667 58.703 58.100 -0.106 0.000 1.321 261 Y CB -0.267 38.209 38.460 0.025 0.000 0.982 261 Y HN 0.226 nan 8.280 nan 0.000 0.558 262 M N -0.548 119.049 119.600 -0.004 0.000 2.453 262 M HA 0.035 4.515 4.480 0.000 0.000 0.239 262 M C -0.181 176.053 176.300 -0.109 0.000 1.151 262 M CA 0.407 55.678 55.300 -0.049 0.000 0.989 262 M CB 0.281 32.807 32.600 -0.124 0.000 1.548 262 M HN 0.042 nan 8.290 nan 0.000 0.479 263 D N -0.836 119.476 120.400 -0.148 0.000 3.012 263 D HA -0.155 4.485 4.640 0.000 0.000 0.222 263 D C 0.804 177.023 176.300 -0.135 0.000 1.167 263 D CA 0.503 54.417 54.000 -0.143 0.000 0.854 263 D CB -1.330 39.427 40.800 -0.072 0.000 1.107 263 D HN 0.245 nan 8.370 nan 0.000 0.421 264 V N -0.769 119.030 119.914 -0.192 0.000 2.672 264 V HA 0.028 4.148 4.120 0.000 0.000 0.242 264 V C 1.150 177.168 176.094 -0.127 0.000 1.059 264 V CA 0.634 62.819 62.300 -0.191 0.000 1.081 264 V CB 0.822 32.410 31.823 -0.390 0.000 0.752 264 V HN 0.052 nan 8.190 nan 0.000 0.472 265 V N 0.656 120.503 119.914 -0.112 0.000 2.384 265 V HA 0.295 4.415 4.120 0.000 0.000 0.287 265 V C 1.085 177.198 176.094 0.032 0.000 1.020 265 V CA 0.128 62.396 62.300 -0.054 0.000 0.850 265 V CB 1.452 33.238 31.823 -0.061 0.000 0.987 265 V HN 0.339 nan 8.190 nan 0.000 0.436 266 S N 3.698 119.413 115.700 0.025 0.000 2.345 266 S HA -0.010 4.461 4.470 0.000 0.000 0.220 266 S C 0.552 175.209 174.600 0.095 0.000 1.031 266 S CA 0.885 59.127 58.200 0.069 0.000 0.996 266 S CB 0.126 63.342 63.200 0.026 0.000 0.882 266 S HN 0.563 nan 8.310 nan 0.000 0.445 267 V N 3.015 122.939 119.914 0.017 0.000 2.443 267 V HA 0.338 4.458 4.120 0.000 0.000 0.293 267 V C -2.396 173.666 176.094 -0.053 0.000 1.021 267 V CA -1.586 60.691 62.300 -0.039 0.000 0.848 267 V CB 1.873 33.693 31.823 -0.005 0.000 0.998 267 V HN 0.130 nan 8.190 nan 0.000 0.424 268 P HA 0.261 nan 4.420 nan 0.000 0.249 268 P C -0.130 177.144 177.300 -0.044 0.000 1.583 268 P CA -0.060 62.982 63.100 -0.097 0.000 0.988 268 P CB 0.374 31.972 31.700 -0.171 0.000 1.530 269 L N -0.001 121.230 121.223 0.013 0.000 2.350 269 L HA 0.290 4.631 4.340 0.000 0.000 0.275 269 L C 0.835 177.807 176.870 0.170 0.000 1.099 269 L CA -0.531 54.354 54.840 0.074 0.000 0.808 269 L CB 0.961 43.073 42.059 0.089 0.000 1.149 269 L HN 0.042 nan 8.230 nan 0.000 0.442 270 C N 1.599 120.995 119.300 0.159 0.000 2.347 270 C HA 0.405 4.866 4.460 0.000 0.000 0.366 270 C C 0.762 175.918 174.990 0.276 0.000 1.241 270 C CA -0.827 58.339 59.018 0.248 0.000 2.360 270 C CB 1.073 28.814 27.740 0.002 0.000 2.290 270 C HN 0.728 nan 8.230 nan 0.000 0.587 271 R N 1.249 121.910 120.500 0.267 0.000 2.438 271 R HA 0.176 4.517 4.340 0.000 0.000 0.287 271 R C -0.130 176.283 176.300 0.188 0.000 1.077 271 R CA -0.366 55.769 56.100 0.058 0.000 1.034 271 R CB 0.484 30.678 30.300 -0.176 0.000 0.993 271 R HN 0.538 nan 8.270 nan 0.000 0.459 272 K N 3.394 123.837 120.400 0.071 0.000 2.527 272 K HA -0.021 4.299 4.320 0.000 0.000 0.278 272 K C -1.521 175.073 176.600 -0.009 0.000 0.981 272 K CA -0.811 55.502 56.287 0.043 0.000 1.009 272 K CB 0.203 32.707 32.500 0.006 0.000 0.895 272 K HN 0.482 nan 8.250 nan 0.000 0.493 273 P HA 0.070 nan 4.420 nan 0.000 0.257 273 P C -0.286 176.975 177.300 -0.065 0.000 1.281 273 P CA -0.150 62.900 63.100 -0.083 0.000 0.826 273 P CB 0.144 31.774 31.700 -0.117 0.000 1.237 274 F N 1.536 121.516 119.950 0.050 0.000 2.602 274 F HA 0.253 4.781 4.527 0.002 0.000 0.385 274 F C 1.867 177.694 175.800 0.045 0.000 1.063 274 F CA 0.516 58.552 58.000 0.059 0.000 1.233 274 F CB -0.092 38.967 39.000 0.099 0.000 1.067 274 F HN -0.064 nan 8.300 nan 0.000 0.564 275 G N 3.736 112.672 108.800 0.227 0.000 2.557 275 G HA2 0.561 4.521 3.960 0.000 0.000 0.292 275 G HA3 0.561 4.521 3.960 0.000 0.000 0.292 275 G C -2.582 172.397 174.900 0.133 0.000 1.237 275 G CA -1.228 43.955 45.100 0.138 0.000 0.978 275 G HN 0.426 nan 8.290 nan 0.000 0.498 276 P HA 0.279 nan 4.420 nan 0.000 0.276 276 P C -0.143 177.206 177.300 0.082 0.000 1.252 276 P CA -0.479 62.664 63.100 0.072 0.000 0.802 276 P CB 1.135 32.865 31.700 0.049 0.000 1.035 277 V N 1.993 121.952 119.914 0.074 0.000 2.599 277 V HA -0.036 4.084 4.120 0.000 0.000 0.300 277 V C 1.114 177.292 176.094 0.139 0.000 1.034 277 V CA 0.285 62.651 62.300 0.111 0.000 1.115 277 V CB -0.400 31.482 31.823 0.098 0.000 0.934 277 V HN 0.618 nan 8.190 nan 0.000 0.485 278 D N 4.044 124.571 120.400 0.211 0.000 2.488 278 D HA -0.021 4.619 4.640 0.000 0.000 0.238 278 D C 1.259 177.622 176.300 0.105 0.000 1.138 278 D CA 0.036 54.121 54.000 0.142 0.000 0.873 278 D CB 1.018 41.890 40.800 0.120 0.000 1.183 278 D HN 0.627 nan 8.370 nan 0.000 0.458 279 E N 3.132 123.351 120.200 0.032 0.000 2.204 279 E HA -0.202 4.149 4.350 0.000 0.000 0.194 279 E C 1.720 178.313 176.600 -0.011 0.000 0.989 279 E CA 0.706 57.123 56.400 0.030 0.000 0.824 279 E CB -0.050 29.659 29.700 0.015 0.000 0.756 279 E HN 0.644 nan 8.360 nan 0.000 0.477 280 K N 0.241 120.568 120.400 -0.122 0.000 2.209 280 K HA -0.142 4.178 4.320 0.000 0.000 0.204 280 K C 1.266 177.749 176.600 -0.194 0.000 1.048 280 K CA 1.192 57.354 56.287 -0.209 0.000 0.940 280 K CB -0.318 31.978 32.500 -0.340 0.000 0.729 280 K HN 0.079 nan 8.250 nan 0.000 0.451 281 Y N 1.282 121.603 120.300 0.035 0.000 2.490 281 Y HA 0.190 4.740 4.550 0.000 0.000 0.281 281 Y C 1.651 177.584 175.900 0.055 0.000 1.174 281 Y CA -0.191 57.933 58.100 0.039 0.000 1.295 281 Y CB -0.109 38.377 38.460 0.043 0.000 1.062 281 Y HN -0.054 nan 8.280 nan 0.000 0.522 282 L N 0.179 121.510 121.223 0.180 0.000 2.056 282 L HA -0.117 4.223 4.340 0.000 0.000 0.207 282 L C -0.312 176.597 176.870 0.064 0.000 1.078 282 L CA 1.020 55.963 54.840 0.172 0.000 0.749 282 L CB -1.588 40.574 42.059 0.171 0.000 0.901 282 L HN 0.131 nan 8.230 nan 0.000 0.433 283 P HA -0.181 nan 4.420 nan 0.000 0.215 283 P C 1.299 178.596 177.300 -0.006 0.000 1.157 283 P CA 1.340 64.431 63.100 -0.014 0.000 0.868 283 P CB 0.067 31.766 31.700 -0.002 0.000 0.788 284 E N -0.747 119.485 120.200 0.054 0.000 2.077 284 E HA -0.145 4.206 4.350 0.000 0.000 0.193 284 E C 2.002 178.633 176.600 0.051 0.000 0.989 284 E CA 0.903 57.341 56.400 0.063 0.000 0.800 284 E CB -0.589 29.183 29.700 0.119 0.000 0.746 284 E HN 0.208 nan 8.360 nan 0.000 0.452 285 L N 0.609 121.880 121.223 0.080 0.000 2.109 285 L HA -0.148 4.193 4.340 0.000 0.000 0.207 285 L C 2.508 179.404 176.870 0.044 0.000 1.086 285 L CA 0.998 55.902 54.840 0.106 0.000 0.760 285 L CB -0.181 42.002 42.059 0.207 0.000 0.910 285 L HN 0.013 nan 8.230 nan 0.000 0.437 286 K N 0.344 120.634 120.400 -0.182 0.000 2.057 286 K HA -0.182 4.139 4.320 0.000 0.000 0.207 286 K C 2.138 178.638 176.600 -0.167 0.000 1.049 286 K CA 1.330 57.342 56.287 -0.459 0.000 0.931 286 K CB -0.117 31.896 32.500 -0.811 0.000 0.714 286 K HN 0.244 nan 8.250 nan 0.000 0.440 287 A N 1.306 124.069 122.820 -0.095 0.000 1.865 287 A HA -0.194 4.127 4.320 0.000 0.000 0.217 287 A C 2.096 179.683 177.584 0.006 0.000 1.191 287 A CA 1.737 53.753 52.037 -0.035 0.000 0.623 287 A CB -0.905 18.086 19.000 -0.015 0.000 0.826 287 A HN 0.416 nan 8.150 nan 0.000 0.444 288 L N -0.371 120.867 121.223 0.025 0.000 2.081 288 L HA -0.142 4.198 4.340 0.000 0.000 0.212 288 L C 2.570 179.489 176.870 0.081 0.000 1.080 288 L CA 2.358 57.230 54.840 0.054 0.000 0.754 288 L CB -0.610 41.484 42.059 0.058 0.000 0.893 288 L HN 0.365 nan 8.230 nan 0.000 0.433 289 A N -1.613 121.259 122.820 0.087 0.000 1.930 289 A HA -0.139 4.181 4.320 0.000 0.000 0.215 289 A C 2.155 179.803 177.584 0.107 0.000 1.176 289 A CA 1.151 53.262 52.037 0.122 0.000 0.632 289 A CB -0.425 18.668 19.000 0.155 0.000 0.819 289 A HN 0.604 nan 8.150 nan 0.000 0.445 290 Q N -0.693 119.143 119.800 0.060 0.000 2.124 290 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 290 Q C 2.269 178.305 176.000 0.060 0.000 0.977 290 Q CA 1.498 57.329 55.803 0.047 0.000 0.850 290 Q CB -0.226 28.517 28.738 0.009 0.000 0.901 290 Q HN 0.783 nan 8.270 nan 0.000 0.429 291 Q N 0.924 120.763 119.800 0.065 0.000 2.079 291 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 291 Q C 2.106 178.180 176.000 0.124 0.000 0.974 291 Q CA 0.988 56.837 55.803 0.076 0.000 0.840 291 Q CB -0.066 28.712 28.738 0.066 0.000 0.898 291 Q HN 0.399 nan 8.270 nan 0.000 0.430 292 L N 0.025 121.352 121.223 0.174 0.000 2.141 292 L HA -0.143 4.198 4.340 0.000 0.000 0.209 292 L C 2.629 179.665 176.870 0.275 0.000 1.094 292 L CA 0.729 55.754 54.840 0.307 0.000 0.763 292 L CB -0.206 42.067 42.059 0.357 0.000 0.908 292 L HN 0.281 nan 8.230 nan 0.000 0.437 293 M N -1.186 118.520 119.600 0.178 0.000 2.254 293 M HA -0.168 4.313 4.480 0.000 0.000 0.265 293 M C 2.254 178.570 176.300 0.026 0.000 1.066 293 M CA 1.188 56.553 55.300 0.108 0.000 1.123 293 M CB -0.166 32.496 32.600 0.103 0.000 1.388 293 M HN 0.254 nan 8.290 nan 0.000 0.425 294 Q N 0.134 119.956 119.800 0.037 0.000 2.135 294 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 294 Q C 1.652 177.631 176.000 -0.034 0.000 0.981 294 Q CA 1.554 57.360 55.803 0.004 0.000 0.856 294 Q CB -0.540 28.210 28.738 0.021 0.000 0.902 294 Q HN 0.634 nan 8.270 nan 0.000 0.425 295 E N 0.266 120.455 120.200 -0.018 0.000 2.107 295 E HA -0.083 4.268 4.350 0.000 0.000 0.191 295 E C 0.975 177.398 176.600 -0.294 0.000 0.982 295 E CA 1.152 57.521 56.400 -0.052 0.000 0.809 295 E CB 0.374 30.177 29.700 0.172 0.000 0.756 295 E HN 0.266 nan 8.360 nan 0.000 0.459 296 R N 0.000 120.191 120.500 -0.515 0.000 2.786 296 R HA 0.000 4.340 4.340 0.000 0.000 0.208 296 R CA 0.000 55.675 56.100 -0.709 0.000 0.921 296 R CB 0.000 29.380 30.300 -1.533 0.000 0.687 296 R HN 0.000 nan 8.270 nan 0.000 0.535