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 1jpm_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKIIRIETSR IAVPLTKPFK TALRTVYTAE SVIVRITYDS GAVGWGEAPP DATA SEQUENCE TLVITGDSMD SIESAIHHVL KPALLGKSLA GYEAILHDIQ HLLTGNMSAK DATA SEQUENCE AAVEMALYDG WAQMCGLPLY QMLGGYRDTL ETDYTVSVNS PEEMAADAEN DATA SEQUENCE YLKQGFQTLK IKVGKDDIAT DIARIQEIRK RVGSAVKLRL DANQGWRPKE DATA SEQUENCE AVTAIRKMED AGLGIELVEQ PVHKDDLAGL KKVTDATDTP IMADESVFTP DATA SEQUENCE RQAFEVLQTR SADLINIKLM KAGGISGAEK INAMAEACGV ECMVGSMIET DATA SEQUENCE KLGITAAAHF AASKRNITRF DFDAPLMLKT DVFNGGITYS GSTISMPGKP DATA SEQUENCE GLGIIGAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.364 176.300 0.107 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 K N 4.823 125.306 120.400 0.137 0.000 2.371 2 K HA 0.657 4.977 4.320 0.000 0.000 0.251 2 K C -1.237 175.443 176.600 0.134 0.000 0.934 2 K CA -0.703 55.658 56.287 0.122 0.000 0.798 2 K CB 1.712 34.246 32.500 0.057 0.000 1.204 2 K HN 0.769 nan 8.250 nan 0.000 0.427 3 I N 6.664 127.272 120.570 0.064 0.000 2.436 3 I HA 0.035 4.205 4.170 0.000 0.000 0.289 3 I C 1.306 177.356 176.117 -0.111 0.000 1.083 3 I CA 0.119 61.343 61.300 -0.128 0.000 1.372 3 I CB 0.423 38.340 38.000 -0.139 0.000 1.408 3 I HN 0.650 nan 8.210 nan 0.000 0.516 4 I N 3.275 123.761 120.570 -0.139 0.000 3.854 4 I HA 0.332 4.502 4.170 0.000 0.000 0.312 4 I C 0.788 176.837 176.117 -0.115 0.000 1.273 4 I CA 0.113 61.357 61.300 -0.093 0.000 1.298 4 I CB 0.251 38.217 38.000 -0.057 0.000 1.071 4 I HN 0.537 nan 8.210 nan 0.000 0.428 5 R N 1.621 122.021 120.500 -0.167 0.000 2.594 5 R HA 0.620 4.960 4.340 0.000 0.000 0.265 5 R C -2.161 174.026 176.300 -0.189 0.000 1.070 5 R CA -0.620 55.387 56.100 -0.154 0.000 0.909 5 R CB 2.441 32.662 30.300 -0.131 0.000 1.243 5 R HN 0.212 nan 8.270 nan 0.000 0.455 6 I N 4.416 124.898 120.570 -0.147 0.000 2.468 6 I HA 0.278 4.448 4.170 0.000 0.000 0.284 6 I C -0.521 175.541 176.117 -0.092 0.000 1.038 6 I CA -0.570 60.653 61.300 -0.129 0.000 1.083 6 I CB 1.970 39.912 38.000 -0.096 0.000 1.223 6 I HN 0.638 nan 8.210 nan 0.000 0.443 7 E N 4.125 124.273 120.200 -0.087 0.000 2.336 7 E HA 0.773 5.123 4.350 0.000 0.000 0.267 7 E C -1.051 175.558 176.600 0.015 0.000 0.906 7 E CA -0.839 55.536 56.400 -0.041 0.000 0.781 7 E CB 2.526 32.184 29.700 -0.070 0.000 1.261 7 E HN 0.452 nan 8.360 nan 0.000 0.436 8 T N -1.300 113.313 114.554 0.099 0.000 2.900 8 T HA 0.675 5.025 4.350 0.000 0.000 0.295 8 T C -0.502 174.260 174.700 0.104 0.000 1.044 8 T CA -0.812 61.352 62.100 0.108 0.000 0.995 8 T CB 1.502 70.440 68.868 0.116 0.000 1.072 8 T HN 0.659 nan 8.240 nan 0.000 0.473 9 S N 1.573 117.331 115.700 0.097 0.000 2.546 9 S HA 0.705 5.175 4.470 0.000 0.000 0.274 9 S C -0.870 173.786 174.600 0.093 0.000 1.121 9 S CA -1.274 56.981 58.200 0.092 0.000 0.887 9 S CB 1.632 64.889 63.200 0.095 0.000 1.094 9 S HN 0.879 nan 8.310 nan 0.000 0.474 10 R N 1.220 121.764 120.500 0.074 0.000 2.428 10 R HA 0.742 5.082 4.340 0.000 0.000 0.294 10 R C -0.289 176.051 176.300 0.067 0.000 1.000 10 R CA -0.679 55.462 56.100 0.068 0.000 0.960 10 R CB 1.113 31.443 30.300 0.051 0.000 1.076 10 R HN 0.838 nan 8.270 nan 0.000 0.475 11 I N -2.106 118.509 120.570 0.074 0.000 2.865 11 I HA 0.808 4.978 4.170 0.000 0.000 0.302 11 I C -1.121 175.032 176.117 0.060 0.000 1.140 11 I CA -1.138 60.199 61.300 0.061 0.000 1.021 11 I CB 2.665 40.708 38.000 0.072 0.000 1.233 11 I HN 0.589 nan 8.210 nan 0.000 0.427 12 A N 4.544 127.391 122.820 0.045 0.000 2.569 12 A HA 0.675 4.995 4.320 0.000 0.000 0.282 12 A C -1.070 176.539 177.584 0.042 0.000 1.165 12 A CA -0.497 51.568 52.037 0.046 0.000 0.747 12 A CB 1.060 20.082 19.000 0.037 0.000 1.215 12 A HN 0.518 nan 8.150 nan 0.000 0.431 13 V N 4.871 124.817 119.914 0.054 0.000 2.364 13 V HA 0.373 4.493 4.120 0.000 0.000 0.272 13 V C -2.014 174.113 176.094 0.055 0.000 1.036 13 V CA -1.719 60.610 62.300 0.049 0.000 0.880 13 V CB 1.278 33.136 31.823 0.059 0.000 0.991 13 V HN 0.790 nan 8.190 nan 0.000 0.460 14 P HA 0.085 nan 4.420 nan 0.000 0.264 14 P C -0.428 176.910 177.300 0.062 0.000 1.193 14 P CA 0.105 63.241 63.100 0.060 0.000 0.763 14 P CB 0.772 32.502 31.700 0.050 0.000 0.810 15 L N 2.897 124.163 121.223 0.072 0.000 2.436 15 L HA 0.150 4.490 4.340 0.000 0.000 0.265 15 L C 2.290 179.198 176.870 0.064 0.000 1.168 15 L CA -0.214 54.669 54.840 0.071 0.000 0.815 15 L CB 0.102 42.212 42.059 0.086 0.000 1.109 15 L HN 0.418 nan 8.230 nan 0.000 0.462 16 T N -1.682 112.907 114.554 0.058 0.000 2.904 16 T HA -0.065 4.285 4.350 0.000 0.000 0.267 16 T C 0.435 175.169 174.700 0.058 0.000 1.059 16 T CA 0.640 62.773 62.100 0.055 0.000 1.137 16 T CB -0.159 68.742 68.868 0.055 0.000 0.879 16 T HN 0.648 nan 8.240 nan 0.000 0.467 17 K N 1.758 122.194 120.400 0.060 0.000 2.705 17 K HA 0.458 4.778 4.320 0.000 0.000 0.238 17 K C -3.197 173.441 176.600 0.063 0.000 0.996 17 K CA -1.966 54.353 56.287 0.054 0.000 1.007 17 K CB 1.543 34.077 32.500 0.056 0.000 1.206 17 K HN 0.049 nan 8.250 nan 0.000 0.488 18 P HA 0.041 nan 4.420 nan 0.000 0.270 18 P C -0.662 176.616 177.300 -0.036 0.000 1.227 18 P CA -0.017 63.009 63.100 -0.124 0.000 0.788 18 P CB 0.242 31.710 31.700 -0.387 0.000 0.926 19 F N -3.657 116.180 119.950 -0.189 0.000 2.643 19 F HA 0.787 5.314 4.527 0.000 0.000 0.314 19 F C -0.597 175.111 175.800 -0.154 0.000 1.096 19 F CA -1.462 56.453 58.000 -0.141 0.000 0.953 19 F CB 0.651 39.593 39.000 -0.096 0.000 1.345 19 F HN 0.383 nan 8.300 nan 0.000 0.468 20 K N 0.325 120.753 120.400 0.047 0.000 2.164 20 K HA 0.795 5.115 4.320 0.000 0.000 0.258 20 K C -0.193 176.472 176.600 0.109 0.000 0.951 20 K CA -0.194 56.072 56.287 -0.037 0.000 0.844 20 K CB 0.856 33.338 32.500 -0.030 0.000 1.099 20 K HN 1.087 nan 8.250 nan 0.000 0.435 21 T N -2.189 112.389 114.554 0.041 0.000 2.906 21 T HA 0.607 4.957 4.350 0.000 0.000 0.283 21 T C 1.503 176.228 174.700 0.043 0.000 1.098 21 T CA 0.341 62.494 62.100 0.090 0.000 0.960 21 T CB 0.971 69.888 68.868 0.081 0.000 1.776 21 T HN 0.838 nan 8.240 nan 0.000 0.594 22 A N -0.637 122.206 122.820 0.038 0.000 2.132 22 A HA 0.404 4.724 4.320 0.000 0.000 0.213 22 A C 2.033 179.627 177.584 0.017 0.000 1.154 22 A CA 0.345 52.397 52.037 0.025 0.000 0.753 22 A CB -0.787 18.227 19.000 0.024 0.000 0.826 22 A HN 0.687 nan 8.150 nan 0.000 0.469 23 L N -1.544 119.688 121.223 0.015 0.000 2.577 23 L HA 0.254 4.594 4.340 0.000 0.000 0.225 23 L C 1.276 178.148 176.870 0.003 0.000 1.053 23 L CA 0.176 55.022 54.840 0.010 0.000 0.866 23 L CB 0.187 42.253 42.059 0.012 0.000 1.132 23 L HN 0.510 nan 8.230 nan 0.000 0.486 24 R N -1.585 118.909 120.500 -0.010 0.000 3.015 24 R HA 0.520 4.860 4.340 0.000 0.000 0.258 24 R C -1.184 175.068 176.300 -0.079 0.000 1.172 24 R CA -0.717 55.370 56.100 -0.022 0.000 1.003 24 R CB 1.116 31.411 30.300 -0.009 0.000 1.326 24 R HN -0.348 nan 8.270 nan 0.000 0.449 25 T N 1.306 115.802 114.554 -0.096 0.000 2.791 25 T HA 0.355 4.705 4.350 0.000 0.000 0.288 25 T C -0.629 173.823 174.700 -0.414 0.000 0.999 25 T CA -0.623 61.304 62.100 -0.288 0.000 0.952 25 T CB 1.488 70.195 68.868 -0.268 0.000 0.938 25 T HN 0.312 nan 8.240 nan 0.000 0.444 26 V N 4.925 124.430 119.914 -0.682 0.000 2.427 26 V HA 0.178 4.298 4.120 0.000 0.000 0.268 26 V C -0.063 175.663 176.094 -0.614 0.000 1.046 26 V CA -0.044 61.871 62.300 -0.641 0.000 0.970 26 V CB 0.061 31.235 31.823 -1.082 0.000 1.001 26 V HN 0.919 nan 8.190 nan 0.000 0.476 27 Y N 2.225 122.407 120.300 -0.197 0.000 2.462 27 Y HA 0.184 4.734 4.550 0.000 0.000 0.253 27 Y C 1.409 177.272 175.900 -0.062 0.000 1.095 27 Y CA 0.191 58.225 58.100 -0.110 0.000 1.283 27 Y CB 0.637 39.053 38.460 -0.073 0.000 1.138 27 Y HN 0.721 nan 8.280 nan 0.000 0.522 28 T N -1.852 112.748 114.554 0.078 0.000 2.906 28 T HA 0.826 5.176 4.350 0.000 0.000 0.295 28 T C -0.728 174.006 174.700 0.056 0.000 1.075 28 T CA -0.998 61.142 62.100 0.067 0.000 1.005 28 T CB 2.057 70.963 68.868 0.064 0.000 1.136 28 T HN 0.042 nan 8.240 nan 0.000 0.498 29 A N 1.782 124.648 122.820 0.076 0.000 2.253 29 A HA 0.627 4.947 4.320 0.000 0.000 0.316 29 A C 0.080 177.713 177.584 0.083 0.000 1.327 29 A CA -0.748 51.345 52.037 0.093 0.000 0.917 29 A CB 0.095 19.157 19.000 0.104 0.000 1.162 29 A HN 0.847 nan 8.150 nan 0.000 0.535 30 E N 1.071 121.318 120.200 0.078 0.000 2.283 30 E HA 0.683 5.033 4.350 0.000 0.000 0.267 30 E C -0.605 176.044 176.600 0.082 0.000 1.045 30 E CA -0.404 56.040 56.400 0.073 0.000 0.884 30 E CB 1.512 31.247 29.700 0.058 0.000 1.106 30 E HN 0.555 nan 8.360 nan 0.000 0.408 31 S N 0.202 115.954 115.700 0.087 0.000 2.567 31 S HA 0.263 4.733 4.470 0.000 0.000 0.270 31 S C -1.311 173.348 174.600 0.097 0.000 1.152 31 S CA -0.776 57.481 58.200 0.095 0.000 0.835 31 S CB 1.687 64.962 63.200 0.125 0.000 1.115 31 S HN 0.227 nan 8.310 nan 0.000 0.459 32 V N 3.182 123.149 119.914 0.087 0.000 2.370 32 V HA 0.478 4.598 4.120 0.000 0.000 0.283 32 V C -0.653 175.513 176.094 0.119 0.000 1.023 32 V CA -0.609 61.740 62.300 0.081 0.000 0.857 32 V CB 1.088 32.933 31.823 0.037 0.000 0.985 32 V HN 0.654 nan 8.190 nan 0.000 0.443 33 I N 5.792 126.459 120.570 0.162 0.000 2.353 33 I HA 0.430 4.600 4.170 0.000 0.000 0.293 33 I C 0.061 176.274 176.117 0.160 0.000 0.992 33 I CA -0.398 61.043 61.300 0.235 0.000 1.268 33 I CB 1.564 39.797 38.000 0.390 0.000 1.387 33 I HN 0.230 nan 8.210 nan 0.000 0.478 34 V N 7.785 127.781 119.914 0.136 0.000 2.513 34 V HA 0.519 4.639 4.120 0.000 0.000 0.299 34 V C 0.098 176.162 176.094 -0.050 0.000 1.035 34 V CA -0.784 61.542 62.300 0.044 0.000 0.889 34 V CB 2.256 34.101 31.823 0.037 0.000 0.988 34 V HN 0.651 nan 8.190 nan 0.000 0.440 35 R N 4.488 124.881 120.500 -0.179 0.000 2.513 35 R HA 0.669 5.009 4.340 0.000 0.000 0.301 35 R C -1.370 174.754 176.300 -0.293 0.000 0.968 35 R CA -0.541 55.313 56.100 -0.409 0.000 0.872 35 R CB 2.186 32.126 30.300 -0.600 0.000 1.177 35 R HN 0.592 nan 8.270 nan 0.000 0.444 36 I N 2.434 122.827 120.570 -0.295 0.000 2.389 36 I HA 0.290 4.460 4.170 0.000 0.000 0.288 36 I C -0.314 175.536 176.117 -0.444 0.000 0.999 36 I CA -0.555 60.540 61.300 -0.341 0.000 1.129 36 I CB 2.285 40.103 38.000 -0.303 0.000 1.288 36 I HN 0.472 nan 8.210 nan 0.000 0.444 37 T N 5.301 119.590 114.554 -0.441 0.000 2.794 37 T HA 0.553 4.903 4.350 0.000 0.000 0.280 37 T C -0.784 173.680 174.700 -0.393 0.000 0.987 37 T CA -0.413 61.508 62.100 -0.299 0.000 0.993 37 T CB 0.786 69.558 68.868 -0.161 0.000 0.939 37 T HN 0.162 nan 8.240 nan 0.000 0.449 38 Y N 1.147 121.438 120.300 -0.015 0.000 2.487 38 Y HA 0.298 4.848 4.550 0.000 0.000 0.337 38 Y C 1.377 177.278 175.900 0.002 0.000 1.076 38 Y CA -1.590 56.509 58.100 -0.001 0.000 1.115 38 Y CB 0.794 39.264 38.460 0.015 0.000 1.235 38 Y HN 0.645 nan 8.280 nan 0.000 0.468 39 D N -1.464 119.026 120.400 0.150 0.000 2.378 39 D HA -0.125 4.515 4.640 0.000 0.000 0.227 39 D C 1.228 177.580 176.300 0.086 0.000 1.012 39 D CA 0.952 55.004 54.000 0.086 0.000 0.905 39 D CB -0.457 40.377 40.800 0.055 0.000 0.895 39 D HN 0.421 nan 8.370 nan 0.000 0.532 40 S N -1.615 114.154 115.700 0.114 0.000 2.558 40 S HA 0.351 4.821 4.470 0.000 0.000 0.217 40 S C 1.831 176.473 174.600 0.070 0.000 0.975 40 S CA 0.231 58.474 58.200 0.071 0.000 0.912 40 S CB -0.102 63.124 63.200 0.044 0.000 0.776 40 S HN 0.531 nan 8.310 nan 0.000 0.526 41 G N 0.565 109.422 108.800 0.095 0.000 2.194 41 G HA2 -0.068 3.892 3.960 0.000 0.000 0.236 41 G HA3 -0.068 3.892 3.960 0.000 0.000 0.236 41 G C 0.245 175.211 174.900 0.111 0.000 0.987 41 G CA -0.152 44.999 45.100 0.085 0.000 0.635 41 G HN 1.219 nan 8.290 nan 0.000 0.520 42 A N -0.312 122.595 122.820 0.145 0.000 2.322 42 A HA 0.761 5.081 4.320 0.000 0.000 0.269 42 A C 0.058 177.814 177.584 0.287 0.000 1.094 42 A CA 0.266 52.405 52.037 0.171 0.000 0.807 42 A CB 1.405 20.443 19.000 0.063 0.000 1.047 42 A HN 1.184 nan 8.150 nan 0.000 0.487 43 V N 1.708 121.766 119.914 0.239 0.000 2.482 43 V HA 0.570 4.690 4.120 0.000 0.000 0.295 43 V C 0.658 176.854 176.094 0.170 0.000 1.026 43 V CA -0.146 62.244 62.300 0.150 0.000 0.856 43 V CB 1.536 33.392 31.823 0.055 0.000 1.001 43 V HN 1.210 nan 8.190 nan 0.000 0.424 44 G N 3.168 112.071 108.800 0.172 0.000 2.367 44 G HA2 0.569 4.529 3.960 0.000 0.000 0.314 44 G HA3 0.569 4.529 3.960 0.000 0.000 0.314 44 G C -1.462 173.418 174.900 -0.033 0.000 1.130 44 G CA -0.334 44.893 45.100 0.212 0.000 0.864 44 G HN 0.558 nan 8.290 nan 0.000 0.486 45 W N 0.194 121.558 121.300 0.107 0.000 2.689 45 W HA 0.703 5.363 4.660 0.000 0.000 0.340 45 W C 0.350 176.893 176.519 0.040 0.000 1.060 45 W CA -0.387 56.996 57.345 0.064 0.000 1.218 45 W CB 2.756 32.232 29.460 0.026 0.000 1.410 45 W HN 0.822 nan 8.180 nan 0.000 0.528 46 G N 0.804 109.761 108.800 0.261 0.000 2.704 46 G HA2 0.567 4.527 3.960 0.000 0.000 0.293 46 G HA3 0.567 4.527 3.960 0.000 0.000 0.293 46 G C -2.146 172.831 174.900 0.127 0.000 1.421 46 G CA -0.759 44.432 45.100 0.151 0.000 0.870 46 G HN 0.402 nan 8.290 nan 0.000 0.492 47 E N -0.388 119.856 120.200 0.074 0.000 2.314 47 E HA 0.679 5.029 4.350 0.000 0.000 0.272 47 E C -1.086 175.547 176.600 0.054 0.000 0.884 47 E CA -1.098 55.344 56.400 0.070 0.000 0.753 47 E CB 2.145 31.862 29.700 0.029 0.000 1.213 47 E HN 0.948 nan 8.360 nan 0.000 0.432 48 A N 5.326 128.182 122.820 0.061 0.000 2.499 48 A HA 0.519 4.839 4.320 0.000 0.000 0.280 48 A C -2.796 174.818 177.584 0.050 0.000 1.135 48 A CA -1.306 50.758 52.037 0.045 0.000 0.744 48 A CB 1.340 20.361 19.000 0.034 0.000 1.213 48 A HN 0.454 nan 8.150 nan 0.000 0.434 49 P HA 0.516 nan 4.420 nan 0.000 0.281 49 P C -2.989 174.339 177.300 0.047 0.000 1.264 49 P CA -1.855 61.278 63.100 0.055 0.000 0.824 49 P CB 1.466 33.200 31.700 0.057 0.000 1.092 50 P HA 0.193 nan 4.420 nan 0.000 0.282 50 P C -0.628 176.702 177.300 0.051 0.000 1.249 50 P CA -0.107 63.021 63.100 0.046 0.000 0.806 50 P CB 0.465 32.193 31.700 0.046 0.000 0.984 51 T N -0.522 114.061 114.554 0.048 0.000 3.298 51 T HA 0.277 4.627 4.350 0.000 0.000 0.318 51 T C 1.054 175.784 174.700 0.050 0.000 1.165 51 T CA -0.546 61.583 62.100 0.048 0.000 1.557 51 T CB -0.745 68.146 68.868 0.039 0.000 0.898 51 T HN 0.099 nan 8.240 nan 0.000 0.585 52 L N 0.951 122.202 121.223 0.046 0.000 2.127 52 L HA -0.083 4.257 4.340 0.000 0.000 0.211 52 L C 2.437 179.328 176.870 0.035 0.000 1.089 52 L CA 1.113 55.977 54.840 0.039 0.000 0.757 52 L CB -0.401 41.680 42.059 0.037 0.000 0.899 52 L HN 0.455 nan 8.230 nan 0.000 0.434 53 V N -0.814 119.120 119.914 0.035 0.000 2.599 53 V HA -0.117 4.003 4.120 0.000 0.000 0.245 53 V C 2.080 178.192 176.094 0.030 0.000 1.046 53 V CA 1.158 63.472 62.300 0.023 0.000 1.065 53 V CB 0.018 31.848 31.823 0.012 0.000 0.703 53 V HN 0.271 nan 8.190 nan 0.000 0.464 54 I N 0.975 121.575 120.570 0.050 0.000 2.260 54 I HA -0.112 4.058 4.170 0.000 0.000 0.237 54 I C 2.638 178.879 176.117 0.206 0.000 1.075 54 I CA 1.934 63.297 61.300 0.105 0.000 1.376 54 I CB -0.585 37.454 38.000 0.065 0.000 1.107 54 I HN 0.443 nan 8.210 nan 0.000 0.420 55 T N -2.420 112.242 114.554 0.180 0.000 3.010 55 T HA 0.281 4.631 4.350 0.000 0.000 0.252 55 T C 1.609 176.362 174.700 0.088 0.000 1.047 55 T CA 0.755 62.983 62.100 0.213 0.000 1.140 55 T CB 0.637 69.623 68.868 0.198 0.000 0.885 55 T HN 0.536 nan 8.240 nan 0.000 0.464 56 G N 1.318 110.155 108.800 0.061 0.000 2.195 56 G HA2 -0.145 3.815 3.960 0.000 0.000 0.224 56 G HA3 -0.145 3.815 3.960 0.000 0.000 0.224 56 G C -0.408 174.511 174.900 0.030 0.000 0.990 56 G CA -0.046 45.074 45.100 0.032 0.000 0.639 56 G HN 0.583 nan 8.290 nan 0.000 0.514 57 D N 1.425 121.849 120.400 0.041 0.000 2.302 57 D HA 0.547 5.187 4.640 0.000 0.000 0.248 57 D C 0.846 177.164 176.300 0.030 0.000 1.094 57 D CA 0.917 54.936 54.000 0.032 0.000 0.897 57 D CB 1.645 42.467 40.800 0.036 0.000 1.200 57 D HN 0.560 nan 8.370 nan 0.000 0.429 58 S N 1.072 116.785 115.700 0.022 0.000 2.726 58 S HA 0.338 4.809 4.470 0.000 0.000 0.308 58 S C 1.273 175.883 174.600 0.017 0.000 1.115 58 S CA -0.788 57.426 58.200 0.022 0.000 0.965 58 S CB 1.574 64.785 63.200 0.019 0.000 1.145 58 S HN 0.234 nan 8.310 nan 0.000 0.532 59 M N 1.072 120.684 119.600 0.019 0.000 2.117 59 M HA -0.094 4.386 4.480 0.000 0.000 0.262 59 M C 1.116 177.414 176.300 -0.003 0.000 1.065 59 M CA 1.661 56.969 55.300 0.013 0.000 1.114 59 M CB -1.578 31.034 32.600 0.020 0.000 1.361 59 M HN 0.698 nan 8.290 nan 0.000 0.408 60 D N 0.472 120.874 120.400 0.003 0.000 2.097 60 D HA -0.095 4.545 4.640 0.000 0.000 0.197 60 D C 2.149 178.446 176.300 -0.005 0.000 0.984 60 D CA 1.923 55.923 54.000 0.001 0.000 0.826 60 D CB -0.325 40.482 40.800 0.011 0.000 0.973 60 D HN 0.406 nan 8.370 nan 0.000 0.460 61 S N 0.401 116.100 115.700 -0.000 0.000 2.368 61 S HA -0.122 4.348 4.470 0.000 0.000 0.225 61 S C 2.282 176.877 174.600 -0.010 0.000 1.030 61 S CA 0.603 58.803 58.200 0.000 0.000 0.999 61 S CB -0.682 62.520 63.200 0.004 0.000 0.844 61 S HN 0.236 nan 8.310 nan 0.000 0.459 62 I N 1.834 122.394 120.570 -0.016 0.000 2.142 62 I HA -0.181 3.989 4.170 0.000 0.000 0.240 62 I C 3.018 179.088 176.117 -0.079 0.000 1.078 62 I CA 1.984 63.267 61.300 -0.029 0.000 1.343 62 I CB -0.427 37.563 38.000 -0.016 0.000 1.046 62 I HN 0.422 nan 8.210 nan 0.000 0.405 63 E N 0.309 120.435 120.200 -0.123 0.000 2.051 63 E HA -0.255 4.095 4.350 0.000 0.000 0.192 63 E C 2.300 178.691 176.600 -0.349 0.000 0.991 63 E CA 1.613 57.830 56.400 -0.305 0.000 0.799 63 E CB -0.012 29.532 29.700 -0.259 0.000 0.748 63 E HN 0.293 nan 8.360 nan 0.000 0.449 64 S N -0.452 115.191 115.700 -0.095 0.000 2.368 64 S HA -0.171 4.299 4.470 0.000 0.000 0.225 64 S C 1.999 176.683 174.600 0.139 0.000 1.030 64 S CA 1.263 59.530 58.200 0.112 0.000 0.999 64 S CB -0.302 62.971 63.200 0.122 0.000 0.844 64 S HN 0.422 nan 8.310 nan 0.000 0.459 65 A N 1.386 124.229 122.820 0.039 0.000 1.902 65 A HA -0.005 4.315 4.320 0.000 0.000 0.217 65 A C 2.121 179.723 177.584 0.030 0.000 1.181 65 A CA 1.584 53.644 52.037 0.040 0.000 0.623 65 A CB -0.755 18.250 19.000 0.009 0.000 0.818 65 A HN 0.639 nan 8.150 nan 0.000 0.443 66 I N -1.406 119.151 120.570 -0.022 0.000 2.252 66 I HA -0.243 3.927 4.170 0.000 0.000 0.245 66 I C 2.409 178.565 176.117 0.065 0.000 1.102 66 I CA 1.490 62.788 61.300 -0.004 0.000 1.385 66 I CB -0.637 37.341 38.000 -0.037 0.000 1.064 66 I HN 0.468 nan 8.210 nan 0.000 0.414 67 H N -0.739 118.282 119.070 -0.082 0.000 2.357 67 H HA -0.118 4.438 4.556 0.000 0.000 0.301 67 H C 1.726 176.864 175.328 -0.317 0.000 1.082 67 H CA 1.276 57.187 56.048 -0.228 0.000 1.342 67 H CB 0.121 29.675 29.762 -0.347 0.000 1.389 67 H HN 0.443 nan 8.280 nan 0.000 0.511 68 H N -1.427 117.714 119.070 0.118 0.000 2.648 68 H HA 0.089 4.645 4.556 0.000 0.000 0.265 68 H C 1.419 176.765 175.328 0.030 0.000 0.961 68 H CA 0.340 56.423 56.048 0.058 0.000 1.185 68 H CB 1.007 30.796 29.762 0.045 0.000 1.449 68 H HN 0.051 nan 8.280 nan 0.000 0.523 69 V N -0.644 119.339 119.914 0.115 0.000 3.054 69 V HA -0.007 4.113 4.120 0.000 0.000 0.227 69 V C 1.897 178.009 176.094 0.031 0.000 1.252 69 V CA 0.231 62.569 62.300 0.065 0.000 1.279 69 V CB -0.166 31.688 31.823 0.052 0.000 1.118 69 V HN 0.168 nan 8.190 nan 0.000 0.504 70 L N 0.623 121.860 121.223 0.022 0.000 2.044 70 L HA -0.101 4.239 4.340 0.000 0.000 0.205 70 L C 2.533 179.401 176.870 -0.004 0.000 1.075 70 L CA 2.015 56.857 54.840 0.004 0.000 0.747 70 L CB -0.621 41.438 42.059 -0.000 0.000 0.903 70 L HN 0.338 nan 8.230 nan 0.000 0.435 71 K N 0.770 121.170 120.400 0.001 0.000 2.001 71 K HA -0.178 4.142 4.320 0.000 0.000 0.214 71 K C -0.529 176.055 176.600 -0.027 0.000 1.050 71 K CA 1.960 58.236 56.287 -0.018 0.000 0.934 71 K CB -0.975 31.514 32.500 -0.018 0.000 0.718 71 K HN 0.174 nan 8.250 nan 0.000 0.443 72 P HA -0.111 nan 4.420 nan 0.000 0.225 72 P C 0.506 177.799 177.300 -0.011 0.000 1.148 72 P CA 1.483 64.574 63.100 -0.016 0.000 0.779 72 P CB 0.052 31.751 31.700 -0.002 0.000 0.780 73 A N -0.919 121.896 122.820 -0.009 0.000 2.132 73 A HA 0.128 4.448 4.320 0.000 0.000 0.213 73 A C 2.146 179.720 177.584 -0.017 0.000 1.154 73 A CA 0.506 52.538 52.037 -0.008 0.000 0.753 73 A CB -0.817 18.181 19.000 -0.004 0.000 0.826 73 A HN 0.147 nan 8.150 nan 0.000 0.469 74 L N -0.865 120.343 121.223 -0.025 0.000 2.500 74 L HA 0.267 4.607 4.340 0.000 0.000 0.219 74 L C 0.204 177.052 176.870 -0.038 0.000 1.057 74 L CA -0.145 54.676 54.840 -0.032 0.000 0.854 74 L CB -0.156 41.880 42.059 -0.039 0.000 1.078 74 L HN 0.169 nan 8.230 nan 0.000 0.480 75 L N 1.492 122.688 121.223 -0.045 0.000 2.584 75 L HA 0.034 4.374 4.340 0.000 0.000 0.272 75 L C 1.248 178.097 176.870 -0.034 0.000 1.195 75 L CA 1.005 55.815 54.840 -0.052 0.000 0.920 75 L CB 0.082 42.108 42.059 -0.055 0.000 1.173 75 L HN 0.456 nan 8.230 nan 0.000 0.489 76 G N 2.121 110.903 108.800 -0.030 0.000 2.232 76 G HA2 -0.202 3.758 3.960 0.000 0.000 0.226 76 G HA3 -0.202 3.758 3.960 0.000 0.000 0.226 76 G C 0.499 175.398 174.900 -0.003 0.000 0.996 76 G CA -0.485 44.606 45.100 -0.015 0.000 0.626 76 G HN 0.452 nan 8.290 nan 0.000 0.509 77 K N 1.376 121.774 120.400 -0.002 0.000 2.138 77 K HA 0.589 4.909 4.320 0.000 0.000 0.251 77 K C 0.685 177.305 176.600 0.033 0.000 1.015 77 K CA 0.580 56.872 56.287 0.008 0.000 0.917 77 K CB 1.186 33.685 32.500 -0.001 0.000 1.021 77 K HN 0.675 nan 8.250 nan 0.000 0.485 78 S N 0.433 116.152 115.700 0.032 0.000 2.566 78 S HA 0.400 4.870 4.470 0.000 0.000 0.298 78 S C 0.122 174.744 174.600 0.037 0.000 1.083 78 S CA -0.834 57.394 58.200 0.048 0.000 0.978 78 S CB 1.049 64.266 63.200 0.028 0.000 1.073 78 S HN 0.320 nan 8.310 nan 0.000 0.491 79 L N 1.906 123.152 121.223 0.040 0.000 2.779 79 L HA 0.387 4.727 4.340 0.000 0.000 0.239 79 L C 1.916 178.748 176.870 -0.064 0.000 1.245 79 L CA 0.321 55.166 54.840 0.007 0.000 1.064 79 L CB -1.007 41.040 42.059 -0.020 0.000 1.350 79 L HN 0.975 nan 8.230 nan 0.000 0.455 80 A N -0.428 122.370 122.820 -0.037 0.000 1.929 80 A HA 0.224 4.544 4.320 0.000 0.000 0.216 80 A C 1.530 179.081 177.584 -0.055 0.000 1.176 80 A CA 1.005 53.016 52.037 -0.044 0.000 0.628 80 A CB -0.280 18.708 19.000 -0.021 0.000 0.816 80 A HN 0.392 nan 8.150 nan 0.000 0.444 81 G N -2.115 106.659 108.800 -0.043 0.000 3.205 81 G HA2 0.412 4.372 3.960 0.000 0.000 0.343 81 G HA3 0.412 4.372 3.960 0.000 0.000 0.343 81 G C 0.152 175.026 174.900 -0.045 0.000 1.305 81 G CA -0.323 44.752 45.100 -0.042 0.000 1.120 81 G HN 0.183 nan 8.290 nan 0.000 0.472 82 Y N 1.522 121.645 120.300 -0.296 0.000 2.200 82 Y HA -0.134 4.416 4.550 0.000 0.000 0.290 82 Y C 2.560 178.328 175.900 -0.220 0.000 1.137 82 Y CA 1.827 59.696 58.100 -0.386 0.000 1.163 82 Y CB 0.175 38.189 38.460 -0.743 0.000 0.988 82 Y HN 0.600 nan 8.280 nan 0.000 0.518 83 E N -0.061 120.116 120.200 -0.038 0.000 2.070 83 E HA -0.258 4.092 4.350 0.000 0.000 0.197 83 E C 2.244 178.828 176.600 -0.025 0.000 1.004 83 E CA 1.839 58.227 56.400 -0.021 0.000 0.805 83 E CB -0.463 29.234 29.700 -0.005 0.000 0.744 83 E HN 0.403 nan 8.360 nan 0.000 0.451 84 A N 0.231 123.027 122.820 -0.040 0.000 1.898 84 A HA -0.085 4.235 4.320 0.000 0.000 0.216 84 A C 2.347 179.922 177.584 -0.014 0.000 1.181 84 A CA 1.366 53.394 52.037 -0.016 0.000 0.620 84 A CB -0.590 18.392 19.000 -0.030 0.000 0.819 84 A HN 0.361 nan 8.150 nan 0.000 0.442 85 I N -0.280 120.229 120.570 -0.102 0.000 2.179 85 I HA -0.258 3.912 4.170 0.000 0.000 0.242 85 I C 2.375 178.399 176.117 -0.155 0.000 1.088 85 I CA 1.188 62.401 61.300 -0.145 0.000 1.357 85 I CB -0.389 37.462 38.000 -0.247 0.000 1.051 85 I HN 0.292 nan 8.210 nan 0.000 0.409 86 L N -0.233 120.854 121.223 -0.228 0.000 2.046 86 L HA -0.264 4.076 4.340 0.000 0.000 0.208 86 L C 2.718 179.583 176.870 -0.009 0.000 1.077 86 L CA 1.547 56.296 54.840 -0.152 0.000 0.747 86 L CB -0.918 41.050 42.059 -0.152 0.000 0.896 86 L HN 0.318 nan 8.230 nan 0.000 0.432 87 H N 0.419 119.476 119.070 -0.021 0.000 2.321 87 H HA -0.194 4.363 4.556 0.000 0.000 0.300 87 H C 1.929 177.327 175.328 0.116 0.000 1.087 87 H CA 2.096 58.193 56.048 0.081 0.000 1.319 87 H CB 0.028 29.806 29.762 0.028 0.000 1.379 87 H HN 0.255 nan 8.280 nan 0.000 0.501 88 D N 0.195 120.645 120.400 0.084 0.000 2.123 88 D HA -0.159 4.481 4.640 0.000 0.000 0.196 88 D C 2.408 178.694 176.300 -0.022 0.000 0.992 88 D CA 1.408 55.429 54.000 0.034 0.000 0.833 88 D CB -0.227 40.594 40.800 0.035 0.000 0.954 88 D HN 0.494 nan 8.370 nan 0.000 0.455 89 I N 1.010 121.553 120.570 -0.044 0.000 2.226 89 I HA -0.252 3.918 4.170 0.000 0.000 0.245 89 I C 2.342 178.405 176.117 -0.089 0.000 1.100 89 I CA 0.987 62.253 61.300 -0.057 0.000 1.374 89 I CB -0.090 37.875 38.000 -0.060 0.000 1.057 89 I HN -0.068 nan 8.210 nan 0.000 0.413 90 Q N -0.452 119.265 119.800 -0.138 0.000 2.311 90 Q HA -0.079 4.261 4.340 0.000 0.000 0.203 90 Q C 1.503 177.231 176.000 -0.453 0.000 0.954 90 Q CA 1.181 56.824 55.803 -0.267 0.000 0.885 90 Q CB -0.114 28.445 28.738 -0.298 0.000 0.963 90 Q HN 0.656 nan 8.270 nan 0.000 0.471 91 H N -0.840 118.098 119.070 -0.221 0.000 2.652 91 H HA 0.228 4.784 4.556 0.000 0.000 0.274 91 H C 1.731 176.999 175.328 -0.100 0.000 1.021 91 H CA -0.124 55.811 56.048 -0.188 0.000 1.187 91 H CB 0.785 30.360 29.762 -0.311 0.000 1.505 91 H HN 0.108 nan 8.280 nan 0.000 0.530 92 L N 1.000 122.220 121.223 -0.006 0.000 2.201 92 L HA 0.004 4.344 4.340 0.000 0.000 0.212 92 L C 0.736 177.604 176.870 -0.004 0.000 1.105 92 L CA 0.949 55.792 54.840 0.005 0.000 0.775 92 L CB 0.241 42.300 42.059 -0.001 0.000 0.913 92 L HN 0.138 nan 8.230 nan 0.000 0.440 93 L N -5.691 115.515 121.223 -0.028 0.000 2.540 93 L HA 0.530 4.870 4.340 0.000 0.000 0.256 93 L C -0.746 176.093 176.870 -0.052 0.000 1.001 93 L CA -0.902 53.922 54.840 -0.027 0.000 0.843 93 L CB 1.742 43.792 42.059 -0.016 0.000 1.436 93 L HN -0.415 nan 8.230 nan 0.000 0.410 94 T N 0.908 115.437 114.554 -0.042 0.000 2.913 94 T HA 0.619 4.969 4.350 0.000 0.000 0.287 94 T C 0.651 175.322 174.700 -0.048 0.000 1.008 94 T CA 0.878 62.946 62.100 -0.054 0.000 1.067 94 T CB 1.268 70.112 68.868 -0.039 0.000 0.996 94 T HN 1.353 nan 8.240 nan 0.000 0.513 95 G N 2.730 111.497 108.800 -0.055 0.000 2.566 95 G HA2 -0.342 3.618 3.960 0.000 0.000 0.280 95 G HA3 -0.342 3.618 3.960 0.000 0.000 0.280 95 G C 0.113 175.002 174.900 -0.020 0.000 1.225 95 G CA 0.103 45.181 45.100 -0.038 0.000 0.966 95 G HN 0.980 nan 8.290 nan 0.000 0.560 96 N N -0.909 117.789 118.700 -0.004 0.000 2.716 96 N HA -0.202 4.538 4.740 0.000 0.000 0.250 96 N C 1.574 177.091 175.510 0.011 0.000 1.033 96 N CA 1.306 54.358 53.050 0.005 0.000 0.727 96 N CB -0.435 38.049 38.487 -0.005 0.000 0.950 96 N HN 0.512 nan 8.380 nan 0.000 0.541 97 M N -0.626 118.996 119.600 0.036 0.000 2.213 97 M HA -0.079 4.402 4.480 0.000 0.000 0.263 97 M C 2.090 178.410 176.300 0.033 0.000 1.062 97 M CA 1.294 56.622 55.300 0.046 0.000 1.105 97 M CB -0.880 31.792 32.600 0.119 0.000 1.385 97 M HN 0.122 nan 8.290 nan 0.000 0.417 98 S N 1.035 116.758 115.700 0.038 0.000 2.368 98 S HA -0.034 4.436 4.470 0.000 0.000 0.224 98 S C 2.167 176.777 174.600 0.018 0.000 1.029 98 S CA 1.249 59.465 58.200 0.026 0.000 0.988 98 S CB -0.407 62.812 63.200 0.031 0.000 0.838 98 S HN 0.575 nan 8.310 nan 0.000 0.462 99 A N 2.054 124.881 122.820 0.012 0.000 1.877 99 A HA -0.142 4.178 4.320 0.000 0.000 0.216 99 A C 2.054 179.641 177.584 0.006 0.000 1.186 99 A CA 1.549 53.589 52.037 0.004 0.000 0.620 99 A CB -0.483 18.514 19.000 -0.004 0.000 0.822 99 A HN 0.459 nan 8.150 nan 0.000 0.443 100 K N -0.252 120.149 120.400 0.001 0.000 2.057 100 K HA -0.072 4.248 4.320 0.000 0.000 0.207 100 K C 2.287 178.893 176.600 0.010 0.000 1.049 100 K CA 1.161 57.446 56.287 -0.003 0.000 0.931 100 K CB -0.339 32.149 32.500 -0.020 0.000 0.714 100 K HN 0.447 nan 8.250 nan 0.000 0.440 101 A N 1.555 124.381 122.820 0.011 0.000 1.898 101 A HA -0.096 4.224 4.320 0.000 0.000 0.216 101 A C 2.394 179.999 177.584 0.034 0.000 1.181 101 A CA 1.772 53.816 52.037 0.012 0.000 0.620 101 A CB -0.694 18.304 19.000 -0.003 0.000 0.819 101 A HN 0.326 nan 8.150 nan 0.000 0.442 102 A N -0.623 122.219 122.820 0.036 0.000 1.933 102 A HA 0.015 4.335 4.320 0.000 0.000 0.218 102 A C 2.224 179.848 177.584 0.067 0.000 1.175 102 A CA 1.781 53.849 52.037 0.053 0.000 0.628 102 A CB -0.829 18.199 19.000 0.046 0.000 0.814 102 A HN 0.368 nan 8.150 nan 0.000 0.444 103 V N 0.021 119.966 119.914 0.052 0.000 2.307 103 V HA -0.224 3.896 4.120 0.000 0.000 0.245 103 V C 2.436 178.589 176.094 0.099 0.000 1.045 103 V CA 2.057 64.389 62.300 0.054 0.000 1.024 103 V CB -0.746 31.091 31.823 0.023 0.000 0.651 103 V HN 0.587 nan 8.190 nan 0.000 0.449 104 E N -0.448 119.817 120.200 0.108 0.000 2.085 104 E HA -0.259 4.091 4.350 0.000 0.000 0.194 104 E C 2.250 179.042 176.600 0.320 0.000 0.994 104 E CA 1.600 58.125 56.400 0.209 0.000 0.801 104 E CB -0.200 29.607 29.700 0.179 0.000 0.743 104 E HN 0.536 nan 8.360 nan 0.000 0.453 105 M N 0.181 119.901 119.600 0.199 0.000 2.065 105 M HA -0.215 4.265 4.480 0.000 0.000 0.259 105 M C 2.486 178.940 176.300 0.258 0.000 1.069 105 M CA 1.781 57.200 55.300 0.198 0.000 1.110 105 M CB -0.300 32.373 32.600 0.123 0.000 1.328 105 M HN 0.104 nan 8.290 nan 0.000 0.405 106 A N -0.053 122.898 122.820 0.217 0.000 1.972 106 A HA -0.110 4.210 4.320 0.000 0.000 0.219 106 A C 2.049 179.821 177.584 0.313 0.000 1.169 106 A CA 1.304 53.476 52.037 0.226 0.000 0.635 106 A CB -0.824 18.251 19.000 0.124 0.000 0.810 106 A HN 0.473 nan 8.150 nan 0.000 0.446 107 L N -2.560 118.853 121.223 0.316 0.000 2.072 107 L HA -0.138 4.202 4.340 0.000 0.000 0.205 107 L C 2.488 179.613 176.870 0.426 0.000 1.079 107 L CA 1.197 56.254 54.840 0.362 0.000 0.752 107 L CB -0.522 41.654 42.059 0.195 0.000 0.906 107 L HN 0.439 nan 8.230 nan 0.000 0.436 108 Y N -0.070 120.474 120.300 0.406 0.000 2.293 108 Y HA -0.260 4.290 4.550 0.000 0.000 0.291 108 Y C 2.436 178.480 175.900 0.239 0.000 1.137 108 Y CA 1.540 59.898 58.100 0.430 0.000 1.202 108 Y CB -0.176 38.484 38.460 0.332 0.000 0.990 108 Y HN 0.220 nan 8.280 nan 0.000 0.537 109 D N -0.639 119.959 120.400 0.330 0.000 2.084 109 D HA -0.151 4.489 4.640 0.000 0.000 0.194 109 D C 2.453 178.839 176.300 0.143 0.000 0.990 109 D CA 1.667 55.785 54.000 0.197 0.000 0.826 109 D CB -0.677 40.264 40.800 0.236 0.000 0.971 109 D HN 0.314 nan 8.370 nan 0.000 0.453 110 G N -0.331 108.563 108.800 0.157 0.000 2.440 110 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 110 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 110 G C 1.520 176.349 174.900 -0.118 0.000 1.154 110 G CA 0.843 45.873 45.100 -0.115 0.000 0.767 110 G HN 0.357 nan 8.290 nan 0.000 0.552 111 W N 2.048 123.210 121.300 -0.230 0.000 2.338 111 W HA 0.020 4.680 4.660 0.000 0.000 0.304 111 W C 2.636 179.027 176.519 -0.214 0.000 1.212 111 W CA 1.689 58.853 57.345 -0.302 0.000 1.264 111 W CB -0.663 28.486 29.460 -0.518 0.000 1.142 111 W HN 0.269 nan 8.180 nan 0.000 0.512 112 A N -0.096 122.638 122.820 -0.143 0.000 1.969 112 A HA -0.215 4.105 4.320 0.000 0.000 0.218 112 A C 1.940 179.433 177.584 -0.151 0.000 1.169 112 A CA 1.752 53.636 52.037 -0.254 0.000 0.635 112 A CB -0.706 18.191 19.000 -0.172 0.000 0.810 112 A HN 0.527 nan 8.150 nan 0.000 0.445 113 Q N -1.226 118.526 119.800 -0.080 0.000 2.079 113 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 113 Q C 2.194 178.155 176.000 -0.064 0.000 0.974 113 Q CA 1.584 57.355 55.803 -0.052 0.000 0.840 113 Q CB -0.279 28.448 28.738 -0.017 0.000 0.898 113 Q HN 0.811 nan 8.270 nan 0.000 0.430 114 M N -0.069 119.486 119.600 -0.076 0.000 2.108 114 M HA -0.196 4.284 4.480 0.000 0.000 0.261 114 M C 1.580 177.848 176.300 -0.053 0.000 1.066 114 M CA 1.490 56.758 55.300 -0.053 0.000 1.107 114 M CB -0.057 32.529 32.600 -0.024 0.000 1.356 114 M HN 0.285 nan 8.290 nan 0.000 0.406 115 C N 1.025 120.264 119.300 -0.102 0.000 2.522 115 C HA 0.245 4.705 4.460 0.000 0.000 0.271 115 C C 1.632 176.557 174.990 -0.108 0.000 1.425 115 C CA 0.457 59.399 59.018 -0.127 0.000 1.751 115 C CB -1.557 26.033 27.740 -0.250 0.000 1.775 115 C HN 0.884 nan 8.230 nan 0.000 0.557 116 G N 0.684 109.430 108.800 -0.091 0.000 2.198 116 G HA2 -0.242 3.718 3.960 0.000 0.000 0.257 116 G HA3 -0.242 3.718 3.960 0.000 0.000 0.257 116 G C -0.337 174.515 174.900 -0.081 0.000 1.042 116 G CA 0.173 45.233 45.100 -0.068 0.000 0.791 116 G HN 0.531 nan 8.290 nan 0.000 0.502 117 L N -0.992 120.164 121.223 -0.112 0.000 2.393 117 L HA 0.557 4.897 4.340 0.000 0.000 0.260 117 L C -2.362 174.442 176.870 -0.111 0.000 1.002 117 L CA -2.711 52.054 54.840 -0.125 0.000 0.818 117 L CB 2.539 44.491 42.059 -0.179 0.000 1.369 117 L HN -0.184 nan 8.230 nan 0.000 0.412 118 P HA 0.013 nan 4.420 nan 0.000 0.269 118 P C 0.389 177.665 177.300 -0.041 0.000 1.209 118 P CA -0.291 62.828 63.100 0.031 0.000 0.776 118 P CB 0.688 32.511 31.700 0.205 0.000 0.876 119 L N 4.856 126.022 121.223 -0.095 0.000 2.043 119 L HA -0.214 4.126 4.340 0.000 0.000 0.212 119 L C 2.141 179.086 176.870 0.125 0.000 1.075 119 L CA 1.918 56.708 54.840 -0.082 0.000 0.752 119 L CB -1.647 40.271 42.059 -0.235 0.000 0.891 119 L HN 0.502 nan 8.230 nan 0.000 0.432 120 Y N -1.234 119.262 120.300 0.327 0.000 2.274 120 Y HA -0.186 4.364 4.550 0.000 0.000 0.290 120 Y C 2.187 178.138 175.900 0.085 0.000 1.145 120 Y CA 1.451 59.684 58.100 0.222 0.000 1.203 120 Y CB -0.867 37.692 38.460 0.164 0.000 0.984 120 Y HN 0.341 nan 8.280 nan 0.000 0.533 121 Q N 0.174 119.581 119.800 -0.655 0.000 2.137 121 Q HA -0.085 4.255 4.340 0.000 0.000 0.198 121 Q C 2.399 178.239 176.000 -0.268 0.000 0.960 121 Q CA 1.342 56.806 55.803 -0.565 0.000 0.847 121 Q CB -0.110 28.254 28.738 -0.624 0.000 0.915 121 Q HN 0.657 nan 8.270 nan 0.000 0.448 122 M N 0.521 119.978 119.600 -0.238 0.000 2.279 122 M HA -0.124 4.356 4.480 0.000 0.000 0.264 122 M C 1.288 177.484 176.300 -0.172 0.000 1.062 122 M CA 1.298 56.443 55.300 -0.258 0.000 1.099 122 M CB 0.231 32.600 32.600 -0.385 0.000 1.394 122 M HN 0.186 nan 8.290 nan 0.000 0.426 123 L N -1.311 119.876 121.223 -0.060 0.000 2.567 123 L HA 0.235 4.575 4.340 0.000 0.000 0.225 123 L C 1.509 178.413 176.870 0.058 0.000 1.119 123 L CA 0.534 55.405 54.840 0.051 0.000 0.871 123 L CB 0.228 42.380 42.059 0.156 0.000 1.036 123 L HN 0.630 nan 8.230 nan 0.000 0.459 124 G N -1.665 107.142 108.800 0.012 0.000 3.382 124 G HA2 -0.119 3.841 3.960 0.000 0.000 0.214 124 G HA3 -0.119 3.841 3.960 0.000 0.000 0.214 124 G C 0.896 175.822 174.900 0.044 0.000 1.025 124 G CA -0.191 44.935 45.100 0.043 0.000 0.869 124 G HN 0.256 nan 8.290 nan 0.000 0.458 125 G N 0.028 108.843 108.800 0.025 0.000 2.390 125 G HA2 -0.320 3.640 3.960 0.000 0.000 0.299 125 G HA3 -0.320 3.640 3.960 0.000 0.000 0.299 125 G C 0.758 175.749 174.900 0.151 0.000 1.002 125 G CA 1.228 46.336 45.100 0.014 0.000 0.979 125 G HN 1.348 nan 8.290 nan 0.000 0.513 126 Y N 0.540 120.892 120.300 0.088 0.000 2.224 126 Y HA -0.003 4.547 4.550 0.000 0.000 0.289 126 Y C 1.772 177.714 175.900 0.069 0.000 1.146 126 Y CA 2.117 60.253 58.100 0.060 0.000 1.182 126 Y CB 0.239 38.725 38.460 0.043 0.000 0.983 126 Y HN 0.714 nan 8.280 nan 0.000 0.524 127 R N -1.326 119.238 120.500 0.106 0.000 2.740 127 R HA 0.303 4.643 4.340 0.000 0.000 0.273 127 R C -0.596 175.681 176.300 -0.038 0.000 0.998 127 R CA -0.463 55.623 56.100 -0.024 0.000 0.900 127 R CB 1.119 31.416 30.300 -0.005 0.000 1.223 127 R HN -0.103 nan 8.270 nan 0.000 0.466 128 D N 0.631 120.965 120.400 -0.111 0.000 2.355 128 D HA 0.016 4.656 4.640 0.000 0.000 0.206 128 D C 0.185 176.289 176.300 -0.327 0.000 1.010 128 D CA 1.230 55.093 54.000 -0.227 0.000 0.875 128 D CB 0.760 41.498 40.800 -0.103 0.000 0.966 128 D HN 0.723 nan 8.370 nan 0.000 0.512 129 T N -0.838 113.558 114.554 -0.264 0.000 2.906 129 T HA 0.676 5.026 4.350 0.000 0.000 0.295 129 T C -0.703 173.801 174.700 -0.327 0.000 1.075 129 T CA -0.972 60.956 62.100 -0.287 0.000 1.005 129 T CB 2.331 71.075 68.868 -0.206 0.000 1.136 129 T HN -0.024 nan 8.240 nan 0.000 0.498 130 L N -2.118 118.866 121.223 -0.399 0.000 2.518 130 L HA 0.757 5.097 4.340 0.000 0.000 0.257 130 L C -0.758 175.891 176.870 -0.370 0.000 0.980 130 L CA -1.116 53.382 54.840 -0.571 0.000 0.837 130 L CB 1.894 43.196 42.059 -1.261 0.000 1.410 130 L HN 0.903 nan 8.230 nan 0.000 0.410 131 E N 0.799 120.884 120.200 -0.192 0.000 2.167 131 E HA 0.431 4.781 4.350 0.000 0.000 0.284 131 E C -1.013 175.659 176.600 0.119 0.000 1.016 131 E CA -0.356 56.037 56.400 -0.011 0.000 0.817 131 E CB 1.232 30.966 29.700 0.057 0.000 1.080 131 E HN 0.811 nan 8.360 nan 0.000 0.397 132 T N 3.227 117.858 114.554 0.129 0.000 2.929 132 T HA 0.207 4.557 4.350 0.000 0.000 0.284 132 T C -0.450 174.423 174.700 0.287 0.000 1.014 132 T CA -0.887 61.344 62.100 0.219 0.000 1.051 132 T CB 0.947 70.006 68.868 0.318 0.000 1.028 132 T HN 0.610 nan 8.240 nan 0.000 0.485 133 D N 1.518 122.046 120.400 0.214 0.000 2.451 133 D HA 0.296 4.936 4.640 0.000 0.000 0.259 133 D C -1.066 175.375 176.300 0.235 0.000 1.201 133 D CA -0.299 53.833 54.000 0.220 0.000 1.028 133 D CB 0.300 41.145 40.800 0.075 0.000 1.095 133 D HN 0.528 nan 8.370 nan 0.000 0.539 134 Y N -1.535 118.725 120.300 -0.067 0.000 2.492 134 Y HA 0.371 4.921 4.550 0.000 0.000 0.346 134 Y C -0.755 174.969 175.900 -0.293 0.000 0.997 134 Y CA -0.749 57.128 58.100 -0.372 0.000 1.025 134 Y CB 2.284 40.099 38.460 -1.074 0.000 1.263 134 Y HN 0.358 nan 8.280 nan 0.000 0.454 135 T N 4.967 119.068 114.554 -0.754 0.000 2.817 135 T HA 0.370 4.720 4.350 0.000 0.000 0.293 135 T C -0.739 173.828 174.700 -0.221 0.000 0.964 135 T CA -0.415 61.437 62.100 -0.413 0.000 1.085 135 T CB 0.555 69.177 68.868 -0.410 0.000 0.921 135 T HN 0.375 nan 8.240 nan 0.000 0.502 136 V N 4.236 124.150 119.914 0.001 0.000 2.348 136 V HA 0.189 4.309 4.120 0.000 0.000 0.270 136 V C 0.684 176.816 176.094 0.062 0.000 1.037 136 V CA -0.650 61.751 62.300 0.168 0.000 0.872 136 V CB 0.904 32.828 31.823 0.169 0.000 1.002 136 V HN 0.989 nan 8.190 nan 0.000 0.464 137 S N 3.868 119.615 115.700 0.078 0.000 2.558 137 S HA 0.126 4.596 4.470 0.000 0.000 0.288 137 S C 0.268 174.879 174.600 0.018 0.000 1.318 137 S CA -0.420 57.794 58.200 0.024 0.000 1.056 137 S CB 0.874 64.100 63.200 0.044 0.000 0.853 137 S HN 0.500 nan 8.310 nan 0.000 0.505 138 V N 5.523 125.433 119.914 -0.006 0.000 2.529 138 V HA 0.211 4.332 4.120 0.000 0.000 0.292 138 V C 0.653 176.751 176.094 0.007 0.000 1.028 138 V CA 0.295 62.593 62.300 -0.003 0.000 1.074 138 V CB -0.206 31.606 31.823 -0.018 0.000 0.958 138 V HN 0.818 nan 8.190 nan 0.000 0.481 139 N N 1.350 120.057 118.700 0.010 0.000 3.575 139 N HA 0.261 5.001 4.740 0.000 0.000 0.343 139 N C -0.627 174.889 175.510 0.011 0.000 1.574 139 N CA -0.408 52.649 53.050 0.011 0.000 0.832 139 N CB 1.504 39.998 38.487 0.012 0.000 2.151 139 N HN 0.637 nan 8.380 nan 0.000 0.552 140 S N 1.247 116.952 115.700 0.009 0.000 2.576 140 S HA 0.214 4.684 4.470 0.000 0.000 0.276 140 S C -1.606 172.999 174.600 0.007 0.000 1.339 140 S CA -0.628 57.577 58.200 0.008 0.000 1.039 140 S CB 1.297 64.500 63.200 0.006 0.000 0.902 140 S HN 0.369 nan 8.310 nan 0.000 0.516 141 P HA -0.179 nan 4.420 nan 0.000 0.217 141 P C 1.099 178.401 177.300 0.003 0.000 1.148 141 P CA 1.376 64.481 63.100 0.009 0.000 0.828 141 P CB 0.161 31.867 31.700 0.012 0.000 0.783 142 E N 0.210 120.410 120.200 0.000 0.000 2.072 142 E HA -0.176 4.174 4.350 0.000 0.000 0.191 142 E C 2.241 178.834 176.600 -0.012 0.000 0.985 142 E CA 1.022 57.419 56.400 -0.005 0.000 0.801 142 E CB -0.414 29.283 29.700 -0.004 0.000 0.750 142 E HN 0.280 nan 8.360 nan 0.000 0.452 143 E N -0.594 119.600 120.200 -0.010 0.000 2.158 143 E HA -0.139 4.211 4.350 0.000 0.000 0.191 143 E C 1.913 178.499 176.600 -0.024 0.000 0.982 143 E CA 0.775 57.164 56.400 -0.017 0.000 0.823 143 E CB 0.026 29.721 29.700 -0.008 0.000 0.766 143 E HN 0.299 nan 8.360 nan 0.000 0.468 144 M N 0.177 119.771 119.600 -0.010 0.000 2.132 144 M HA -0.078 4.402 4.480 0.000 0.000 0.263 144 M C 2.460 178.748 176.300 -0.020 0.000 1.065 144 M CA 1.351 56.649 55.300 -0.003 0.000 1.122 144 M CB -0.107 32.502 32.600 0.015 0.000 1.365 144 M HN 0.178 nan 8.290 nan 0.000 0.411 145 A N 0.515 123.324 122.820 -0.017 0.000 1.933 145 A HA -0.062 4.258 4.320 0.000 0.000 0.218 145 A C 2.360 179.912 177.584 -0.053 0.000 1.175 145 A CA 1.914 53.938 52.037 -0.022 0.000 0.628 145 A CB -0.850 18.143 19.000 -0.011 0.000 0.814 145 A HN 0.495 nan 8.150 nan 0.000 0.444 146 A N 0.037 122.818 122.820 -0.064 0.000 1.873 146 A HA -0.162 4.158 4.320 0.000 0.000 0.215 146 A C 1.797 179.276 177.584 -0.175 0.000 1.186 146 A CA 1.836 53.818 52.037 -0.091 0.000 0.616 146 A CB -0.556 18.400 19.000 -0.072 0.000 0.823 146 A HN 0.445 nan 8.150 nan 0.000 0.442 147 D N 0.152 120.420 120.400 -0.220 0.000 2.117 147 D HA -0.051 4.589 4.640 0.000 0.000 0.197 147 D C 2.277 178.171 176.300 -0.676 0.000 0.987 147 D CA 1.524 55.232 54.000 -0.486 0.000 0.829 147 D CB -0.528 40.075 40.800 -0.327 0.000 0.961 147 D HN 0.401 nan 8.370 nan 0.000 0.460 148 A N 1.074 123.739 122.820 -0.258 0.000 1.873 148 A HA -0.262 4.058 4.320 0.000 0.000 0.218 148 A C 2.134 179.675 177.584 -0.070 0.000 1.193 148 A CA 1.996 53.994 52.037 -0.065 0.000 0.629 148 A CB -0.742 18.272 19.000 0.024 0.000 0.826 148 A HN 0.283 nan 8.150 nan 0.000 0.447 149 E N -0.468 119.680 120.200 -0.087 0.000 2.118 149 E HA -0.269 4.081 4.350 0.000 0.000 0.195 149 E C 1.929 178.489 176.600 -0.066 0.000 0.992 149 E CA 1.467 57.839 56.400 -0.048 0.000 0.804 149 E CB -0.228 29.444 29.700 -0.047 0.000 0.741 149 E HN 0.676 nan 8.360 nan 0.000 0.458 150 N N -0.878 117.714 118.700 -0.179 0.000 2.166 150 N HA -0.159 4.582 4.740 0.000 0.000 0.186 150 N C 1.522 176.990 175.510 -0.069 0.000 1.019 150 N CA 1.384 54.326 53.050 -0.181 0.000 0.856 150 N CB -0.108 38.185 38.487 -0.324 0.000 0.993 150 N HN 0.297 nan 8.380 nan 0.000 0.426 151 Y N -0.558 119.728 120.300 -0.022 0.000 2.314 151 Y HA -0.087 4.463 4.550 0.000 0.000 0.293 151 Y C 2.048 178.043 175.900 0.158 0.000 1.129 151 Y CA -0.062 58.020 58.100 -0.030 0.000 1.201 151 Y CB -0.057 38.295 38.460 -0.180 0.000 0.999 151 Y HN 0.126 nan 8.280 nan 0.000 0.541 152 L N 1.053 122.416 121.223 0.234 0.000 2.046 152 L HA -0.220 4.120 4.340 0.000 0.000 0.208 152 L C 1.971 178.919 176.870 0.131 0.000 1.077 152 L CA 1.885 56.832 54.840 0.178 0.000 0.747 152 L CB -0.450 41.671 42.059 0.102 0.000 0.896 152 L HN -0.006 nan 8.230 nan 0.000 0.432 153 K N -0.830 119.626 120.400 0.093 0.000 2.211 153 K HA -0.153 4.167 4.320 0.000 0.000 0.203 153 K C 1.978 178.621 176.600 0.072 0.000 1.050 153 K CA 1.485 57.808 56.287 0.060 0.000 0.945 153 K CB -0.145 32.374 32.500 0.033 0.000 0.732 153 K HN 0.541 nan 8.250 nan 0.000 0.451 154 Q N -0.749 119.133 119.800 0.136 0.000 2.482 154 Q HA 0.008 4.348 4.340 0.000 0.000 0.209 154 Q C 0.777 176.794 176.000 0.028 0.000 0.961 154 Q CA 0.637 56.520 55.803 0.133 0.000 0.945 154 Q CB 0.640 29.534 28.738 0.260 0.000 1.012 154 Q HN 0.550 nan 8.270 nan 0.000 0.515 155 G N 0.001 108.812 108.800 0.018 0.000 2.192 155 G HA2 -0.202 3.758 3.960 0.000 0.000 0.193 155 G HA3 -0.202 3.758 3.960 0.000 0.000 0.193 155 G C -0.327 174.431 174.900 -0.237 0.000 0.999 155 G CA -0.726 44.287 45.100 -0.145 0.000 0.659 155 G HN 0.210 nan 8.290 nan 0.000 0.503 156 F N 1.654 121.624 119.950 0.034 0.000 2.404 156 F HA 0.517 5.044 4.527 0.000 0.000 0.358 156 F C 1.398 177.237 175.800 0.065 0.000 1.120 156 F CA -0.405 57.628 58.000 0.054 0.000 1.144 156 F CB 1.556 40.593 39.000 0.063 0.000 1.133 156 F HN -0.074 nan 8.300 nan 0.000 0.495 157 Q N 1.421 121.324 119.800 0.172 0.000 2.319 157 Q HA 0.151 4.491 4.340 0.000 0.000 0.202 157 Q C -0.108 175.971 176.000 0.133 0.000 0.896 157 Q CA 0.393 56.272 55.803 0.125 0.000 0.942 157 Q CB 0.769 29.547 28.738 0.067 0.000 1.083 157 Q HN 0.544 nan 8.270 nan 0.000 0.510 158 T N 1.157 115.818 114.554 0.179 0.000 2.879 158 T HA 0.621 4.971 4.350 0.000 0.000 0.290 158 T C -0.431 174.370 174.700 0.168 0.000 0.993 158 T CA -0.378 61.807 62.100 0.142 0.000 0.975 158 T CB 1.328 70.265 68.868 0.114 0.000 0.981 158 T HN -0.039 nan 8.240 nan 0.000 0.439 159 L N 2.358 123.652 121.223 0.118 0.000 2.370 159 L HA 0.664 5.004 4.340 0.000 0.000 0.266 159 L C -0.209 176.684 176.870 0.040 0.000 1.002 159 L CA -1.097 53.803 54.840 0.100 0.000 0.818 159 L CB 2.422 44.561 42.059 0.134 0.000 1.325 159 L HN 0.391 nan 8.230 nan 0.000 0.418 160 K N 2.492 122.889 120.400 -0.005 0.000 2.292 160 K HA 0.717 5.037 4.320 0.000 0.000 0.257 160 K C -1.469 175.104 176.600 -0.045 0.000 0.940 160 K CA -0.467 55.795 56.287 -0.041 0.000 0.811 160 K CB 1.563 34.012 32.500 -0.085 0.000 1.120 160 K HN 0.510 nan 8.250 nan 0.000 0.428 161 I N 3.822 124.369 120.570 -0.038 0.000 2.466 161 I HA 0.282 4.452 4.170 0.000 0.000 0.289 161 I C -0.480 175.596 176.117 -0.067 0.000 1.026 161 I CA -0.965 60.313 61.300 -0.037 0.000 1.078 161 I CB 2.072 40.070 38.000 -0.003 0.000 1.249 161 I HN 0.429 nan 8.210 nan 0.000 0.429 162 K N 5.608 125.956 120.400 -0.086 0.000 2.297 162 K HA 0.534 4.854 4.320 0.000 0.000 0.286 162 K C -0.424 176.107 176.600 -0.115 0.000 1.053 162 K CA -0.363 55.851 56.287 -0.121 0.000 0.940 162 K CB 1.532 33.952 32.500 -0.133 0.000 1.019 162 K HN 0.498 nan 8.250 nan 0.000 0.475 163 V N -1.511 118.295 119.914 -0.179 0.000 3.156 163 V HA 0.830 4.951 4.120 0.000 0.000 0.311 163 V C 0.624 176.485 176.094 -0.388 0.000 1.208 163 V CA -0.121 62.068 62.300 -0.185 0.000 1.063 163 V CB 1.270 33.029 31.823 -0.105 0.000 1.098 163 V HN 0.890 nan 8.190 nan 0.000 0.452 164 G N -1.304 107.272 108.800 -0.373 0.000 2.157 164 G HA2 -0.139 3.821 3.960 0.000 0.000 0.248 164 G HA3 -0.139 3.821 3.960 0.000 0.000 0.248 164 G C 0.542 175.311 174.900 -0.218 0.000 0.979 164 G CA 1.299 46.024 45.100 -0.624 0.000 0.650 164 G HN 1.597 nan 8.290 nan 0.000 0.529 165 K N -0.323 120.021 120.400 -0.094 0.000 2.161 165 K HA 0.368 4.688 4.320 0.000 0.000 0.205 165 K C 1.193 177.809 176.600 0.027 0.000 1.035 165 K CA 1.480 57.743 56.287 -0.039 0.000 0.970 165 K CB -0.268 32.202 32.500 -0.050 0.000 0.866 165 K HN 0.420 nan 8.250 nan 0.000 0.461 166 D N 1.203 121.629 120.400 0.043 0.000 2.469 166 D HA 0.185 4.825 4.640 0.000 0.000 0.278 166 D C -0.666 175.698 176.300 0.107 0.000 1.231 166 D CA -0.338 53.699 54.000 0.062 0.000 1.075 166 D CB -0.030 40.798 40.800 0.047 0.000 1.121 166 D HN 0.371 nan 8.370 nan 0.000 0.571 167 D N -0.184 120.268 120.400 0.086 0.000 2.400 167 D HA 0.041 4.681 4.640 0.000 0.000 0.238 167 D C 1.331 177.701 176.300 0.116 0.000 1.157 167 D CA -0.092 53.961 54.000 0.087 0.000 0.889 167 D CB 0.758 41.589 40.800 0.052 0.000 1.199 167 D HN 0.244 nan 8.370 nan 0.000 0.436 168 I N 0.967 121.597 120.570 0.099 0.000 2.286 168 I HA -0.295 3.875 4.170 0.000 0.000 0.248 168 I C 2.298 178.448 176.117 0.056 0.000 1.115 168 I CA 1.164 62.514 61.300 0.083 0.000 1.392 168 I CB -0.241 37.723 38.000 -0.061 0.000 1.065 168 I HN 0.501 nan 8.210 nan 0.000 0.418 169 A N 0.425 123.263 122.820 0.031 0.000 1.902 169 A HA -0.206 4.114 4.320 0.000 0.000 0.217 169 A C 2.367 179.973 177.584 0.036 0.000 1.181 169 A CA 2.435 54.485 52.037 0.023 0.000 0.623 169 A CB -1.040 17.968 19.000 0.013 0.000 0.818 169 A HN 0.382 nan 8.150 nan 0.000 0.443 170 T N 0.071 114.653 114.554 0.047 0.000 2.788 170 T HA -0.115 4.235 4.350 0.000 0.000 0.268 170 T C 1.519 176.253 174.700 0.057 0.000 1.044 170 T CA 1.438 63.565 62.100 0.046 0.000 1.139 170 T CB -0.359 68.536 68.868 0.046 0.000 0.867 170 T HN 0.447 nan 8.240 nan 0.000 0.454 171 D N 1.014 121.466 120.400 0.086 0.000 2.084 171 D HA 0.003 4.643 4.640 0.000 0.000 0.194 171 D C 2.139 178.489 176.300 0.082 0.000 0.990 171 D CA 0.808 54.870 54.000 0.104 0.000 0.826 171 D CB -0.312 40.605 40.800 0.195 0.000 0.971 171 D HN 0.337 nan 8.370 nan 0.000 0.453 172 I N 1.208 121.821 120.570 0.072 0.000 2.208 172 I HA -0.274 3.896 4.170 0.000 0.000 0.245 172 I C 2.499 178.637 176.117 0.035 0.000 1.097 172 I CA 1.017 62.346 61.300 0.048 0.000 1.363 172 I CB -0.241 37.776 38.000 0.027 0.000 1.051 172 I HN -0.077 nan 8.210 nan 0.000 0.413 173 A N 0.945 123.783 122.820 0.031 0.000 1.877 173 A HA -0.214 4.106 4.320 0.000 0.000 0.216 173 A C 2.405 180.004 177.584 0.024 0.000 1.186 173 A CA 1.557 53.608 52.037 0.023 0.000 0.620 173 A CB -0.579 18.434 19.000 0.021 0.000 0.822 173 A HN 0.324 nan 8.150 nan 0.000 0.443 174 R N -0.678 119.839 120.500 0.029 0.000 2.075 174 R HA -0.008 4.332 4.340 0.000 0.000 0.232 174 R C 2.006 178.323 176.300 0.029 0.000 1.126 174 R CA 1.541 57.657 56.100 0.027 0.000 0.963 174 R CB -0.438 29.879 30.300 0.028 0.000 0.858 174 R HN 0.578 nan 8.270 nan 0.000 0.435 175 I N 0.399 120.991 120.570 0.036 0.000 2.286 175 I HA -0.252 3.918 4.170 0.000 0.000 0.245 175 I C 2.676 178.811 176.117 0.030 0.000 1.104 175 I CA 1.123 62.445 61.300 0.037 0.000 1.397 175 I CB -0.222 37.807 38.000 0.048 0.000 1.072 175 I HN 0.203 nan 8.210 nan 0.000 0.417 176 Q N 1.098 120.914 119.800 0.027 0.000 2.124 176 Q HA -0.287 4.053 4.340 0.000 0.000 0.202 176 Q C 2.022 178.032 176.000 0.017 0.000 0.977 176 Q CA 1.871 57.686 55.803 0.020 0.000 0.850 176 Q CB 0.036 28.784 28.738 0.017 0.000 0.901 176 Q HN 0.357 nan 8.270 nan 0.000 0.429 177 E N 0.077 120.287 120.200 0.016 0.000 2.153 177 E HA -0.158 4.192 4.350 0.000 0.000 0.194 177 E C 1.572 178.179 176.600 0.012 0.000 0.988 177 E CA 1.369 57.776 56.400 0.012 0.000 0.811 177 E CB -0.127 29.579 29.700 0.010 0.000 0.746 177 E HN 0.529 nan 8.360 nan 0.000 0.466 178 I N -0.141 120.439 120.570 0.018 0.000 2.233 178 I HA -0.165 4.005 4.170 0.000 0.000 0.243 178 I C 2.520 178.651 176.117 0.023 0.000 1.093 178 I CA 0.956 62.268 61.300 0.021 0.000 1.380 178 I CB -0.271 37.747 38.000 0.030 0.000 1.067 178 I HN 0.074 nan 8.210 nan 0.000 0.413 179 R N 2.188 122.703 120.500 0.025 0.000 2.083 179 R HA -0.199 4.141 4.340 0.000 0.000 0.237 179 R C 2.347 178.659 176.300 0.019 0.000 1.137 179 R CA 2.702 58.816 56.100 0.024 0.000 0.951 179 R CB -0.973 29.341 30.300 0.023 0.000 0.851 179 R HN 0.224 nan 8.270 nan 0.000 0.434 180 K N 0.660 121.069 120.400 0.015 0.000 2.147 180 K HA -0.085 4.235 4.320 0.000 0.000 0.205 180 K C 2.250 178.856 176.600 0.010 0.000 1.049 180 K CA 1.726 58.020 56.287 0.012 0.000 0.936 180 K CB -0.624 31.881 32.500 0.009 0.000 0.722 180 K HN 0.364 nan 8.250 nan 0.000 0.446 181 R N 0.511 121.017 120.500 0.010 0.000 2.093 181 R HA -0.036 4.304 4.340 0.000 0.000 0.224 181 R C 2.172 178.478 176.300 0.011 0.000 1.101 181 R CA 1.838 57.943 56.100 0.007 0.000 0.979 181 R CB -0.355 29.946 30.300 0.002 0.000 0.877 181 R HN 0.414 nan 8.270 nan 0.000 0.441 182 V N -3.312 116.613 119.914 0.018 0.000 3.471 182 V HA 0.487 4.607 4.120 0.000 0.000 0.258 182 V C 0.819 176.928 176.094 0.026 0.000 1.192 182 V CA 0.386 62.701 62.300 0.026 0.000 1.116 182 V CB -0.396 31.451 31.823 0.040 0.000 0.792 182 V HN 0.456 nan 8.190 nan 0.000 0.459 183 G N 0.777 109.590 108.800 0.022 0.000 2.619 183 G HA2 -0.045 3.915 3.960 0.000 0.000 0.686 183 G HA3 -0.045 3.915 3.960 0.000 0.000 0.686 183 G C 0.318 175.231 174.900 0.023 0.000 1.256 183 G CA 0.258 45.370 45.100 0.020 0.000 0.826 183 G HN 1.270 nan 8.290 nan 0.000 0.619 184 S N -0.468 115.244 115.700 0.019 0.000 2.489 184 S HA 0.308 4.778 4.470 0.000 0.000 0.228 184 S C 2.545 177.157 174.600 0.021 0.000 0.995 184 S CA 1.534 59.746 58.200 0.019 0.000 0.934 184 S CB 0.041 63.250 63.200 0.015 0.000 0.771 184 S HN 2.172 nan 8.310 nan 0.000 0.522 185 A N 1.943 124.776 122.820 0.022 0.000 1.873 185 A HA 0.237 4.557 4.320 0.000 0.000 0.215 185 A C 1.247 178.849 177.584 0.030 0.000 1.186 185 A CA 0.858 52.909 52.037 0.023 0.000 0.616 185 A CB -1.138 17.875 19.000 0.021 0.000 0.823 185 A HN 0.421 nan 8.150 nan 0.000 0.442 186 V N 0.907 120.844 119.914 0.037 0.000 2.953 186 V HA -0.048 4.072 4.120 0.000 0.000 0.304 186 V C 0.411 176.532 176.094 0.046 0.000 1.138 186 V CA 0.718 63.047 62.300 0.050 0.000 1.266 186 V CB 0.254 32.114 31.823 0.061 0.000 0.923 186 V HN 0.464 nan 8.190 nan 0.000 0.505 187 K N 4.643 125.074 120.400 0.052 0.000 2.213 187 K HA 0.602 4.922 4.320 0.000 0.000 0.270 187 K C -1.048 175.580 176.600 0.047 0.000 1.002 187 K CA -0.416 55.896 56.287 0.042 0.000 0.868 187 K CB 1.279 33.801 32.500 0.036 0.000 1.093 187 K HN 0.457 nan 8.250 nan 0.000 0.454 188 L N 4.059 125.304 121.223 0.036 0.000 2.305 188 L HA 0.463 4.803 4.340 0.000 0.000 0.284 188 L C -0.116 176.766 176.870 0.020 0.000 1.013 188 L CA -0.701 54.160 54.840 0.035 0.000 0.819 188 L CB 1.347 43.429 42.059 0.037 0.000 1.227 188 L HN 0.414 nan 8.230 nan 0.000 0.417 189 R N 4.219 124.725 120.500 0.009 0.000 2.393 189 R HA 0.699 5.039 4.340 0.000 0.000 0.310 189 R C -1.086 175.202 176.300 -0.019 0.000 0.968 189 R CA -0.655 55.439 56.100 -0.011 0.000 0.867 189 R CB 1.759 32.042 30.300 -0.029 0.000 1.124 189 R HN 0.491 nan 8.270 nan 0.000 0.450 190 L N 1.662 122.874 121.223 -0.018 0.000 2.334 190 L HA 0.437 4.777 4.340 0.000 0.000 0.276 190 L C -0.447 176.379 176.870 -0.073 0.000 1.014 190 L CA -0.812 54.008 54.840 -0.034 0.000 0.815 190 L CB 1.782 43.845 42.059 0.008 0.000 1.268 190 L HN 0.479 nan 8.230 nan 0.000 0.428 191 D N 1.420 121.749 120.400 -0.118 0.000 2.469 191 D HA 0.381 5.021 4.640 0.000 0.000 0.251 191 D C 0.255 176.411 176.300 -0.239 0.000 1.173 191 D CA -0.371 53.537 54.000 -0.153 0.000 0.882 191 D CB 2.244 42.959 40.800 -0.142 0.000 1.129 191 D HN 0.598 nan 8.370 nan 0.000 0.549 192 A N 3.719 126.347 122.820 -0.321 0.000 2.238 192 A HA -0.002 4.319 4.320 0.000 0.000 0.208 192 A C 0.930 178.266 177.584 -0.414 0.000 1.177 192 A CA -0.093 51.605 52.037 -0.564 0.000 0.804 192 A CB -0.356 18.141 19.000 -0.839 0.000 0.823 192 A HN 0.726 nan 8.150 nan 0.000 0.482 193 N N 0.507 119.050 118.700 -0.261 0.000 2.702 193 N HA -0.253 4.487 4.740 0.000 0.000 0.261 193 N C -0.239 175.160 175.510 -0.185 0.000 0.965 193 N CA 1.352 54.284 53.050 -0.196 0.000 0.795 193 N CB -1.278 37.099 38.487 -0.183 0.000 0.909 193 N HN 0.786 nan 8.380 nan 0.000 0.546 194 Q N -3.962 115.738 119.800 -0.166 0.000 2.439 194 Q HA -0.246 4.094 4.340 0.000 0.000 0.247 194 Q C 1.240 177.178 176.000 -0.102 0.000 0.899 194 Q CA 1.105 56.842 55.803 -0.110 0.000 1.201 194 Q CB -1.829 26.832 28.738 -0.130 0.000 1.608 194 Q HN 0.660 nan 8.270 nan 0.000 0.563 195 G N -1.234 107.432 108.800 -0.223 0.000 2.744 195 G HA2 -0.018 3.942 3.960 0.000 0.000 0.211 195 G HA3 -0.018 3.942 3.960 0.000 0.000 0.211 195 G C -0.059 174.823 174.900 -0.029 0.000 1.143 195 G CA 0.026 45.006 45.100 -0.200 0.000 0.788 195 G HN 0.199 nan 8.290 nan 0.000 0.534 196 W N 0.178 121.487 121.300 0.015 0.000 2.719 196 W HA 0.635 5.295 4.660 0.000 0.000 0.352 196 W C 0.151 176.686 176.519 0.027 0.000 1.085 196 W CA -1.814 55.541 57.345 0.017 0.000 1.187 196 W CB 0.794 30.261 29.460 0.010 0.000 1.417 196 W HN -0.181 nan 8.180 nan 0.000 0.557 197 R N 1.958 122.614 120.500 0.260 0.000 2.500 197 R HA 0.190 4.530 4.340 0.000 0.000 0.275 197 R C -1.215 175.158 176.300 0.121 0.000 1.051 197 R CA -1.341 54.847 56.100 0.146 0.000 1.088 197 R CB 0.752 31.105 30.300 0.087 0.000 1.063 197 R HN 0.072 nan 8.270 nan 0.000 0.511 198 P HA -0.291 nan 4.420 nan 0.000 0.215 198 P C 0.863 178.175 177.300 0.019 0.000 1.163 198 P CA 1.692 64.830 63.100 0.063 0.000 0.894 198 P CB 0.176 31.904 31.700 0.047 0.000 0.791 199 K N 0.318 120.718 120.400 -0.000 0.000 2.057 199 K HA -0.195 4.125 4.320 0.000 0.000 0.207 199 K C 2.361 178.912 176.600 -0.081 0.000 1.049 199 K CA 1.551 57.818 56.287 -0.033 0.000 0.931 199 K CB -0.315 32.169 32.500 -0.027 0.000 0.714 199 K HN 0.031 nan 8.250 nan 0.000 0.440 200 E N -0.084 120.065 120.200 -0.085 0.000 2.110 200 E HA -0.209 4.142 4.350 0.000 0.000 0.193 200 E C 1.688 178.044 176.600 -0.407 0.000 0.988 200 E CA 1.108 57.390 56.400 -0.197 0.000 0.804 200 E CB -0.126 29.500 29.700 -0.123 0.000 0.745 200 E HN 0.442 nan 8.360 nan 0.000 0.458 201 A N 0.477 123.147 122.820 -0.250 0.000 1.897 201 A HA -0.082 4.238 4.320 0.000 0.000 0.215 201 A C 2.398 179.831 177.584 -0.252 0.000 1.181 201 A CA 1.206 53.071 52.037 -0.286 0.000 0.620 201 A CB -0.568 18.553 19.000 0.201 0.000 0.821 201 A HN 0.218 nan 8.150 nan 0.000 0.443 202 V N -0.100 119.736 119.914 -0.130 0.000 2.343 202 V HA -0.234 3.886 4.120 0.000 0.000 0.247 202 V C 2.746 178.756 176.094 -0.140 0.000 1.051 202 V CA 2.491 64.733 62.300 -0.095 0.000 1.036 202 V CB -1.218 30.571 31.823 -0.056 0.000 0.654 202 V HN 0.606 nan 8.190 nan 0.000 0.451 203 T N 0.315 114.759 114.554 -0.183 0.000 2.674 203 T HA -0.166 4.184 4.350 0.000 0.000 0.265 203 T C 2.085 176.648 174.700 -0.229 0.000 1.039 203 T CA 1.736 63.728 62.100 -0.180 0.000 1.150 203 T CB -0.462 68.299 68.868 -0.179 0.000 0.864 203 T HN 0.576 nan 8.240 nan 0.000 0.427 204 A N 1.259 123.842 122.820 -0.395 0.000 1.865 204 A HA -0.053 4.267 4.320 0.000 0.000 0.217 204 A C 2.305 179.738 177.584 -0.252 0.000 1.191 204 A CA 1.436 53.211 52.037 -0.438 0.000 0.623 204 A CB -0.909 17.503 19.000 -0.980 0.000 0.826 204 A HN 0.532 nan 8.150 nan 0.000 0.444 205 I N -1.091 119.344 120.570 -0.225 0.000 2.264 205 I HA -0.273 3.897 4.170 0.000 0.000 0.248 205 I C 2.774 178.860 176.117 -0.051 0.000 1.111 205 I CA 1.395 62.657 61.300 -0.064 0.000 1.382 205 I CB -0.336 37.660 38.000 -0.006 0.000 1.060 205 I HN 0.303 nan 8.210 nan 0.000 0.418 206 R N 0.689 121.144 120.500 -0.075 0.000 2.115 206 R HA -0.102 4.238 4.340 0.000 0.000 0.226 206 R C 2.266 178.537 176.300 -0.048 0.000 1.100 206 R CA 0.978 57.047 56.100 -0.052 0.000 0.980 206 R CB -0.073 30.193 30.300 -0.056 0.000 0.875 206 R HN 0.316 nan 8.270 nan 0.000 0.445 207 K N 0.162 120.523 120.400 -0.066 0.000 2.097 207 K HA -0.072 4.248 4.320 0.000 0.000 0.206 207 K C 2.003 178.586 176.600 -0.028 0.000 1.049 207 K CA 1.400 57.656 56.287 -0.050 0.000 0.933 207 K CB 0.018 32.478 32.500 -0.067 0.000 0.717 207 K HN 0.140 nan 8.250 nan 0.000 0.442 208 M N 0.080 119.667 119.600 -0.021 0.000 2.319 208 M HA -0.126 4.354 4.480 0.000 0.000 0.265 208 M C 1.894 178.195 176.300 0.002 0.000 1.068 208 M CA 1.320 56.621 55.300 0.002 0.000 1.118 208 M CB -0.057 32.557 32.600 0.023 0.000 1.395 208 M HN 0.142 nan 8.290 nan 0.000 0.435 209 E N 0.735 120.932 120.200 -0.005 0.000 2.047 209 E HA -0.187 4.163 4.350 0.000 0.000 0.191 209 E C 1.445 178.042 176.600 -0.005 0.000 0.987 209 E CA 1.163 57.561 56.400 -0.003 0.000 0.799 209 E CB 0.162 29.857 29.700 -0.008 0.000 0.752 209 E HN 0.397 nan 8.360 nan 0.000 0.449 210 D N -0.024 120.370 120.400 -0.011 0.000 2.218 210 D HA -0.131 4.509 4.640 0.000 0.000 0.204 210 D C 1.375 177.671 176.300 -0.006 0.000 0.976 210 D CA 1.045 55.039 54.000 -0.010 0.000 0.853 210 D CB -0.086 40.705 40.800 -0.015 0.000 0.939 210 D HN 0.176 nan 8.370 nan 0.000 0.481 211 A N 0.142 122.959 122.820 -0.004 0.000 2.238 211 A HA 0.383 4.703 4.320 0.000 0.000 0.208 211 A C 1.604 179.191 177.584 0.004 0.000 1.177 211 A CA 0.722 52.760 52.037 0.000 0.000 0.804 211 A CB -0.432 18.570 19.000 0.002 0.000 0.823 211 A HN 0.190 nan 8.150 nan 0.000 0.482 212 G N -0.161 108.641 108.800 0.003 0.000 2.366 212 G HA2 -0.254 3.706 3.960 0.000 0.000 0.299 212 G HA3 -0.254 3.706 3.960 0.000 0.000 0.299 212 G C 0.531 175.437 174.900 0.010 0.000 1.020 212 G CA 0.576 45.679 45.100 0.006 0.000 1.026 212 G HN 0.522 nan 8.290 nan 0.000 0.512 213 L N -0.097 121.134 121.223 0.013 0.000 2.554 213 L HA 0.253 4.593 4.340 0.000 0.000 0.226 213 L C 2.193 179.075 176.870 0.020 0.000 1.137 213 L CA 0.492 55.343 54.840 0.019 0.000 0.863 213 L CB -0.228 41.845 42.059 0.024 0.000 0.985 213 L HN 0.919 nan 8.230 nan 0.000 0.451 214 G N 1.743 110.553 108.800 0.017 0.000 2.366 214 G HA2 -0.262 3.698 3.960 0.000 0.000 0.299 214 G HA3 -0.262 3.698 3.960 0.000 0.000 0.299 214 G C 0.192 175.104 174.900 0.021 0.000 1.020 214 G CA -0.260 44.850 45.100 0.017 0.000 1.026 214 G HN 0.161 nan 8.290 nan 0.000 0.512 215 I N 0.553 121.137 120.570 0.024 0.000 2.598 215 I HA 0.040 4.210 4.170 0.000 0.000 0.284 215 I C 1.509 177.638 176.117 0.019 0.000 1.140 215 I CA 0.230 61.547 61.300 0.027 0.000 1.420 215 I CB 0.841 38.864 38.000 0.039 0.000 1.387 215 I HN 0.572 nan 8.210 nan 0.000 0.553 216 E N 6.288 126.497 120.200 0.015 0.000 2.047 216 E HA -0.123 4.227 4.350 0.000 0.000 0.191 216 E C -0.302 176.298 176.600 0.000 0.000 0.987 216 E CA 1.124 57.528 56.400 0.006 0.000 0.799 216 E CB 0.380 30.081 29.700 0.002 0.000 0.752 216 E HN 0.578 nan 8.360 nan 0.000 0.449 217 L N -3.757 117.467 121.223 0.002 0.000 2.794 217 L HA 0.468 4.808 4.340 0.000 0.000 0.261 217 L C -1.364 175.511 176.870 0.009 0.000 0.989 217 L CA -1.088 53.752 54.840 -0.000 0.000 0.900 217 L CB 1.792 43.838 42.059 -0.021 0.000 1.473 217 L HN -0.331 nan 8.230 nan 0.000 0.414 218 V N 0.584 120.509 119.914 0.019 0.000 2.407 218 V HA 0.499 4.619 4.120 0.000 0.000 0.291 218 V C -0.220 175.876 176.094 0.003 0.000 1.018 218 V CA -0.315 62.003 62.300 0.031 0.000 0.842 218 V CB 1.344 33.227 31.823 0.101 0.000 0.996 218 V HN 0.858 nan 8.190 nan 0.000 0.426 219 E N 2.880 123.059 120.200 -0.035 0.000 2.259 219 E HA 0.283 4.633 4.350 0.000 0.000 0.281 219 E C -0.030 176.535 176.600 -0.059 0.000 1.027 219 E CA -0.556 55.813 56.400 -0.052 0.000 0.838 219 E CB 0.658 30.310 29.700 -0.078 0.000 1.066 219 E HN 0.639 nan 8.360 nan 0.000 0.401 220 Q N 3.639 123.419 119.800 -0.034 0.000 2.410 220 Q HA -0.178 4.162 4.340 0.000 0.000 0.369 220 Q C -1.967 174.012 176.000 -0.035 0.000 1.342 220 Q CA 0.491 56.279 55.803 -0.025 0.000 1.133 220 Q CB -0.163 28.549 28.738 -0.044 0.000 1.288 220 Q HN 0.444 nan 8.270 nan 0.000 0.320 221 P HA -0.105 nan 4.420 nan 0.000 0.221 221 P C 0.498 177.869 177.300 0.118 0.000 1.150 221 P CA 1.551 64.708 63.100 0.096 0.000 0.800 221 P CB 0.093 31.963 31.700 0.282 0.000 0.787 222 V N -4.231 115.746 119.914 0.106 0.000 3.166 222 V HA 0.463 4.583 4.120 0.000 0.000 0.317 222 V C 0.482 176.641 176.094 0.109 0.000 1.136 222 V CA -1.388 60.988 62.300 0.126 0.000 1.035 222 V CB 0.821 32.726 31.823 0.137 0.000 1.110 222 V HN 0.000 nan 8.190 nan 0.000 0.450 223 H N 1.872 120.965 119.070 0.039 0.000 3.064 223 H HA 0.053 4.609 4.556 0.000 0.000 0.329 223 H C 1.429 176.774 175.328 0.029 0.000 1.020 223 H CA 1.230 57.294 56.048 0.027 0.000 1.402 223 H CB 1.227 31.005 29.762 0.026 0.000 1.379 223 H HN 0.944 nan 8.280 nan 0.000 0.594 224 K N 3.180 123.584 120.400 0.007 0.000 2.218 224 K HA -0.193 4.127 4.320 0.000 0.000 0.205 224 K C 0.452 177.181 176.600 0.215 0.000 1.046 224 K CA 2.152 58.499 56.287 0.100 0.000 0.933 224 K CB 0.114 32.624 32.500 0.016 0.000 0.728 224 K HN 0.426 nan 8.250 nan 0.000 0.454 225 D N 0.865 121.531 120.400 0.443 0.000 2.349 225 D HA -0.038 4.602 4.640 0.000 0.000 0.215 225 D C -0.091 176.263 176.300 0.091 0.000 1.016 225 D CA 0.535 54.652 54.000 0.195 0.000 0.870 225 D CB 0.110 40.979 40.800 0.115 0.000 0.917 225 D HN 0.205 nan 8.370 nan 0.000 0.524 226 D N 0.690 121.161 120.400 0.119 0.000 2.713 226 D HA 0.072 4.712 4.640 0.000 0.000 0.229 226 D C 1.296 177.634 176.300 0.063 0.000 1.136 226 D CA -0.037 53.997 54.000 0.056 0.000 1.010 226 D CB -0.147 40.690 40.800 0.063 0.000 1.084 226 D HN 0.132 nan 8.370 nan 0.000 0.495 227 L N 0.975 122.229 121.223 0.052 0.000 2.083 227 L HA -0.147 4.193 4.340 0.000 0.000 0.209 227 L C 2.392 179.284 176.870 0.037 0.000 1.083 227 L CA 1.160 56.028 54.840 0.047 0.000 0.752 227 L CB -0.394 41.691 42.059 0.043 0.000 0.899 227 L HN 0.299 nan 8.230 nan 0.000 0.433 228 A N 0.411 123.248 122.820 0.028 0.000 1.933 228 A HA -0.132 4.188 4.320 0.000 0.000 0.218 228 A C 2.393 179.992 177.584 0.026 0.000 1.175 228 A CA 1.808 53.859 52.037 0.022 0.000 0.628 228 A CB -1.125 17.884 19.000 0.015 0.000 0.814 228 A HN 0.448 nan 8.150 nan 0.000 0.444 229 G N -0.479 108.341 108.800 0.034 0.000 2.403 229 G HA2 -0.054 3.906 3.960 0.000 0.000 0.216 229 G HA3 -0.054 3.906 3.960 0.000 0.000 0.216 229 G C 1.466 176.397 174.900 0.051 0.000 1.154 229 G CA 1.047 46.172 45.100 0.042 0.000 0.784 229 G HN 0.460 nan 8.290 nan 0.000 0.538 230 L N 0.883 122.140 121.223 0.056 0.000 2.046 230 L HA 0.065 4.405 4.340 0.000 0.000 0.208 230 L C 2.636 179.530 176.870 0.041 0.000 1.077 230 L CA 2.441 57.315 54.840 0.056 0.000 0.747 230 L CB -0.490 41.602 42.059 0.055 0.000 0.896 230 L HN 0.253 nan 8.230 nan 0.000 0.432 231 K N -0.389 120.030 120.400 0.032 0.000 2.097 231 K HA -0.260 4.060 4.320 0.000 0.000 0.206 231 K C 2.311 178.923 176.600 0.019 0.000 1.049 231 K CA 1.680 57.980 56.287 0.022 0.000 0.933 231 K CB -0.164 32.346 32.500 0.017 0.000 0.717 231 K HN 0.356 nan 8.250 nan 0.000 0.442 232 K N 0.449 120.863 120.400 0.022 0.000 2.057 232 K HA -0.117 4.203 4.320 0.000 0.000 0.207 232 K C 1.810 178.421 176.600 0.018 0.000 1.049 232 K CA 1.504 57.801 56.287 0.017 0.000 0.931 232 K CB 0.034 32.544 32.500 0.017 0.000 0.714 232 K HN 0.022 nan 8.250 nan 0.000 0.440 233 V N 1.097 121.030 119.914 0.030 0.000 2.407 233 V HA -0.215 3.905 4.120 0.000 0.000 0.248 233 V C 2.194 178.304 176.094 0.028 0.000 1.055 233 V CA 2.232 64.552 62.300 0.035 0.000 1.049 233 V CB -0.636 31.226 31.823 0.065 0.000 0.662 233 V HN 0.462 nan 8.190 nan 0.000 0.455 234 T N -0.239 114.330 114.554 0.026 0.000 2.746 234 T HA -0.169 4.181 4.350 0.000 0.000 0.267 234 T C 1.483 176.189 174.700 0.009 0.000 1.039 234 T CA 1.673 63.783 62.100 0.017 0.000 1.142 234 T CB -0.327 68.549 68.868 0.014 0.000 0.866 234 T HN 0.463 nan 8.240 nan 0.000 0.444 235 D N 0.734 121.139 120.400 0.007 0.000 2.349 235 D HA 0.231 4.871 4.640 0.000 0.000 0.224 235 D C 1.629 177.929 176.300 0.001 0.000 1.029 235 D CA 0.224 54.226 54.000 0.003 0.000 0.879 235 D CB 0.038 40.839 40.800 0.002 0.000 0.906 235 D HN 0.423 nan 8.370 nan 0.000 0.528 236 A N 0.084 122.905 122.820 0.001 0.000 2.288 236 A HA 0.188 4.508 4.320 0.000 0.000 0.216 236 A C 1.166 178.746 177.584 -0.006 0.000 1.199 236 A CA 0.254 52.288 52.037 -0.004 0.000 0.891 236 A CB 0.157 19.153 19.000 -0.007 0.000 0.923 236 A HN 0.227 nan 8.150 nan 0.000 0.500 237 T N -4.434 110.119 114.554 -0.001 0.000 2.927 237 T HA 0.491 4.842 4.350 0.000 0.000 0.286 237 T C -0.232 174.468 174.700 0.001 0.000 1.040 237 T CA -0.358 61.742 62.100 -0.001 0.000 1.010 237 T CB 1.611 70.483 68.868 0.005 0.000 1.177 237 T HN -0.043 nan 8.240 nan 0.000 0.546 238 D N 0.309 120.709 120.400 0.001 0.000 2.389 238 D HA 0.139 4.779 4.640 0.000 0.000 0.206 238 D C 0.121 176.423 176.300 0.004 0.000 1.055 238 D CA 0.401 54.402 54.000 0.001 0.000 0.856 238 D CB 0.462 41.261 40.800 -0.001 0.000 0.957 238 D HN 0.549 nan 8.370 nan 0.000 0.509 239 T N 3.632 118.191 114.554 0.009 0.000 2.869 239 T HA 0.228 4.578 4.350 0.000 0.000 0.295 239 T C -2.320 172.387 174.700 0.013 0.000 0.987 239 T CA -1.168 60.941 62.100 0.014 0.000 1.109 239 T CB 1.815 70.699 68.868 0.026 0.000 0.932 239 T HN 0.002 nan 8.240 nan 0.000 0.518 240 P HA 0.245 nan 4.420 nan 0.000 0.271 240 P C -0.803 176.501 177.300 0.007 0.000 1.216 240 P CA -0.427 62.674 63.100 0.001 0.000 0.776 240 P CB 0.579 32.273 31.700 -0.010 0.000 0.881 241 I N 3.915 124.490 120.570 0.008 0.000 2.354 241 I HA 0.383 4.553 4.170 0.000 0.000 0.292 241 I C 0.567 176.684 176.117 0.000 0.000 0.989 241 I CA -0.739 60.570 61.300 0.015 0.000 1.188 241 I CB 1.076 39.092 38.000 0.027 0.000 1.342 241 I HN 0.390 nan 8.210 nan 0.000 0.457 242 M N 5.677 125.273 119.600 -0.006 0.000 2.149 242 M HA 0.620 5.100 4.480 0.000 0.000 0.342 242 M C -0.355 175.936 176.300 -0.016 0.000 1.068 242 M CA -0.532 54.755 55.300 -0.021 0.000 0.991 242 M CB 1.476 34.051 32.600 -0.041 0.000 1.596 242 M HN 0.696 nan 8.290 nan 0.000 0.439 243 A N 3.695 126.509 122.820 -0.010 0.000 2.409 243 A HA 0.325 4.645 4.320 0.000 0.000 0.262 243 A C -0.308 177.269 177.584 -0.012 0.000 1.113 243 A CA -0.295 51.744 52.037 0.002 0.000 0.790 243 A CB 0.403 19.414 19.000 0.018 0.000 1.046 243 A HN 0.960 nan 8.150 nan 0.000 0.496 244 D N 0.850 121.242 120.400 -0.012 0.000 3.051 244 D HA 0.036 4.676 4.640 0.000 0.000 0.216 244 D C 1.225 177.516 176.300 -0.015 0.000 1.454 244 D CA 0.321 54.296 54.000 -0.042 0.000 1.400 244 D CB -0.274 40.485 40.800 -0.068 0.000 0.975 244 D HN 0.401 nan 8.370 nan 0.000 0.212 245 E N 0.181 120.388 120.200 0.013 0.000 2.267 245 E HA -0.036 4.314 4.350 0.000 0.000 0.197 245 E C 1.896 178.660 176.600 0.274 0.000 0.998 245 E CA 0.817 57.310 56.400 0.156 0.000 0.830 245 E CB -0.150 29.622 29.700 0.119 0.000 0.751 245 E HN 0.057 nan 8.360 nan 0.000 0.491 246 S N -0.512 115.277 115.700 0.149 0.000 2.515 246 S HA 0.013 4.483 4.470 0.000 0.000 0.231 246 S C 0.287 174.990 174.600 0.172 0.000 0.987 246 S CA 0.289 58.574 58.200 0.141 0.000 0.936 246 S CB 0.364 63.618 63.200 0.090 0.000 0.766 246 S HN -0.044 nan 8.310 nan 0.000 0.528 247 V N 1.983 122.012 119.914 0.193 0.000 2.398 247 V HA 0.383 4.503 4.120 0.000 0.000 0.282 247 V C -0.431 175.794 176.094 0.218 0.000 1.014 247 V CA -0.437 61.972 62.300 0.183 0.000 0.838 247 V CB 1.150 33.028 31.823 0.091 0.000 1.018 247 V HN 0.213 nan 8.190 nan 0.000 0.432 248 F N 1.659 121.614 119.950 0.009 0.000 2.399 248 F HA 0.168 4.695 4.527 0.000 0.000 0.282 248 F C 1.720 177.520 175.800 0.000 0.000 1.027 248 F CA 0.920 58.919 58.000 -0.000 0.000 1.333 248 F CB 0.152 39.148 39.000 -0.007 0.000 1.132 248 F HN 0.531 nan 8.300 nan 0.000 0.590 249 T N -1.853 112.838 114.554 0.229 0.000 2.948 249 T HA 0.316 4.666 4.350 0.000 0.000 0.285 249 T C -1.920 172.845 174.700 0.110 0.000 1.019 249 T CA -1.982 60.194 62.100 0.126 0.000 1.013 249 T CB 1.795 70.718 68.868 0.091 0.000 1.117 249 T HN -0.203 nan 8.240 nan 0.000 0.533 250 P HA -0.038 nan 4.420 nan 0.000 0.221 250 P C 1.440 178.830 177.300 0.150 0.000 1.150 250 P CA 0.757 63.927 63.100 0.116 0.000 0.800 250 P CB 0.187 31.949 31.700 0.103 0.000 0.787 251 R N 0.284 120.852 120.500 0.112 0.000 2.075 251 R HA -0.112 4.228 4.340 0.000 0.000 0.232 251 R C 2.549 178.943 176.300 0.157 0.000 1.126 251 R CA 1.521 57.685 56.100 0.106 0.000 0.963 251 R CB -0.331 29.998 30.300 0.049 0.000 0.858 251 R HN 0.183 nan 8.270 nan 0.000 0.435 252 Q N -0.618 119.258 119.800 0.127 0.000 2.119 252 Q HA -0.089 4.251 4.340 0.000 0.000 0.201 252 Q C 2.068 178.150 176.000 0.137 0.000 0.972 252 Q CA 1.450 57.328 55.803 0.125 0.000 0.847 252 Q CB -0.042 28.767 28.738 0.118 0.000 0.903 252 Q HN 0.383 nan 8.270 nan 0.000 0.433 253 A N 0.442 123.346 122.820 0.141 0.000 1.933 253 A HA -0.197 4.123 4.320 0.000 0.000 0.218 253 A C 1.845 179.501 177.584 0.121 0.000 1.175 253 A CA 1.055 53.161 52.037 0.115 0.000 0.628 253 A CB -0.762 18.304 19.000 0.110 0.000 0.814 253 A HN 0.447 nan 8.150 nan 0.000 0.444 254 F N 0.648 120.621 119.950 0.039 0.000 2.134 254 F HA -0.162 4.365 4.527 0.000 0.000 0.299 254 F C 2.273 178.090 175.800 0.030 0.000 1.097 254 F CA 2.135 60.155 58.000 0.034 0.000 1.264 254 F CB -0.056 38.964 39.000 0.035 0.000 1.001 254 F HN 0.354 nan 8.300 nan 0.000 0.479 255 E N 0.125 120.478 120.200 0.255 0.000 2.051 255 E HA -0.165 4.185 4.350 0.000 0.000 0.192 255 E C 2.075 178.705 176.600 0.051 0.000 0.991 255 E CA 1.862 58.358 56.400 0.159 0.000 0.799 255 E CB -0.662 29.122 29.700 0.140 0.000 0.748 255 E HN 0.244 nan 8.360 nan 0.000 0.449 256 V N 0.616 120.555 119.914 0.041 0.000 2.407 256 V HA -0.220 3.900 4.120 0.000 0.000 0.248 256 V C 2.406 178.481 176.094 -0.032 0.000 1.055 256 V CA 1.648 63.956 62.300 0.014 0.000 1.049 256 V CB -0.416 31.424 31.823 0.029 0.000 0.662 256 V HN 0.310 nan 8.190 nan 0.000 0.455 257 L N 0.080 121.255 121.223 -0.081 0.000 2.109 257 L HA -0.182 4.158 4.340 0.000 0.000 0.207 257 L C 2.762 179.522 176.870 -0.182 0.000 1.086 257 L CA 1.740 56.497 54.840 -0.138 0.000 0.760 257 L CB -0.636 41.308 42.059 -0.192 0.000 0.910 257 L HN 0.499 nan 8.230 nan 0.000 0.437 258 Q N -0.037 119.614 119.800 -0.249 0.000 2.167 258 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 258 Q C 1.744 177.694 176.000 -0.083 0.000 0.970 258 Q CA 1.934 57.611 55.803 -0.209 0.000 0.855 258 Q CB -0.499 28.116 28.738 -0.205 0.000 0.911 258 Q HN 0.491 nan 8.270 nan 0.000 0.438 259 T N -2.645 111.880 114.554 -0.048 0.000 3.081 259 T HA 0.233 4.584 4.350 0.000 0.000 0.250 259 T C 0.306 174.994 174.700 -0.020 0.000 1.100 259 T CA -0.005 62.084 62.100 -0.018 0.000 1.038 259 T CB -0.070 68.801 68.868 0.005 0.000 0.962 259 T HN 0.415 nan 8.240 nan 0.000 0.516 260 R N 0.665 121.144 120.500 -0.035 0.000 3.422 260 R HA -0.136 4.205 4.340 0.000 0.000 0.267 260 R C 0.662 176.954 176.300 -0.013 0.000 1.074 260 R CA 0.528 56.611 56.100 -0.029 0.000 0.718 260 R CB -2.489 27.796 30.300 -0.026 0.000 1.157 260 R HN 0.423 nan 8.270 nan 0.000 0.440 261 S N -0.802 114.894 115.700 -0.006 0.000 2.603 261 S HA 0.286 4.756 4.470 0.000 0.000 0.220 261 S C 0.633 175.239 174.600 0.010 0.000 0.967 261 S CA 0.487 58.691 58.200 0.007 0.000 0.920 261 S CB 0.746 63.956 63.200 0.017 0.000 0.773 261 S HN 0.633 nan 8.310 nan 0.000 0.529 262 A N 0.348 123.168 122.820 0.001 0.000 2.612 262 A HA 0.557 4.877 4.320 0.000 0.000 0.293 262 A C -0.520 177.059 177.584 -0.009 0.000 1.075 262 A CA -0.635 51.402 52.037 0.001 0.000 0.680 262 A CB 0.664 19.667 19.000 0.005 0.000 1.279 262 A HN 0.031 nan 8.150 nan 0.000 0.411 263 D N -0.063 120.331 120.400 -0.010 0.000 2.240 263 D HA 0.187 4.827 4.640 0.000 0.000 0.206 263 D C 0.340 176.624 176.300 -0.026 0.000 0.963 263 D CA 1.268 55.258 54.000 -0.018 0.000 0.863 263 D CB 0.288 41.079 40.800 -0.014 0.000 0.973 263 D HN 0.441 nan 8.370 nan 0.000 0.501 264 L N 0.008 121.215 121.223 -0.027 0.000 2.341 264 L HA 0.529 4.869 4.340 0.000 0.000 0.254 264 L C -0.837 176.013 176.870 -0.033 0.000 1.040 264 L CA -0.879 53.938 54.840 -0.038 0.000 0.837 264 L CB 2.833 44.861 42.059 -0.052 0.000 1.425 264 L HN -0.295 nan 8.230 nan 0.000 0.414 265 I N 0.967 121.514 120.570 -0.038 0.000 2.533 265 I HA 0.271 4.441 4.170 0.000 0.000 0.290 265 I C -0.779 175.313 176.117 -0.041 0.000 1.056 265 I CA -0.317 60.967 61.300 -0.026 0.000 1.057 265 I CB 2.250 40.247 38.000 -0.006 0.000 1.240 265 I HN 0.588 nan 8.210 nan 0.000 0.423 266 N N 6.957 125.630 118.700 -0.046 0.000 2.422 266 N HA 0.523 5.263 4.740 0.000 0.000 0.266 266 N C -1.109 174.376 175.510 -0.042 0.000 1.007 266 N CA -0.475 52.538 53.050 -0.062 0.000 0.941 266 N CB 1.014 39.453 38.487 -0.080 0.000 1.115 266 N HN 0.457 nan 8.380 nan 0.000 0.492 267 I N 2.797 123.364 120.570 -0.004 0.000 2.392 267 I HA 0.326 4.497 4.170 0.000 0.000 0.295 267 I C -0.224 175.913 176.117 0.033 0.000 0.985 267 I CA -0.561 60.758 61.300 0.032 0.000 1.221 267 I CB 1.589 39.681 38.000 0.153 0.000 1.366 267 I HN 0.369 nan 8.210 nan 0.000 0.467 268 K N 5.559 125.938 120.400 -0.034 0.000 2.482 268 K HA 0.418 4.738 4.320 0.000 0.000 0.251 268 K C 0.400 176.957 176.600 -0.071 0.000 0.936 268 K CA -0.700 55.567 56.287 -0.033 0.000 0.791 268 K CB 2.639 35.077 32.500 -0.103 0.000 1.213 268 K HN 0.512 nan 8.250 nan 0.000 0.428 269 L N 1.690 122.889 121.223 -0.039 0.000 2.042 269 L HA -0.221 4.119 4.340 0.000 0.000 0.210 269 L C 2.049 178.879 176.870 -0.067 0.000 1.076 269 L CA 1.268 56.060 54.840 -0.079 0.000 0.749 269 L CB -0.370 41.654 42.059 -0.057 0.000 0.893 269 L HN 0.734 nan 8.230 nan 0.000 0.432 270 M N 0.032 119.599 119.600 -0.055 0.000 2.108 270 M HA -0.209 4.271 4.480 0.000 0.000 0.261 270 M C 2.198 178.463 176.300 -0.058 0.000 1.066 270 M CA 1.779 57.053 55.300 -0.042 0.000 1.107 270 M CB -0.914 31.664 32.600 -0.037 0.000 1.356 270 M HN 0.213 nan 8.290 nan 0.000 0.406 271 K N -0.356 119.939 120.400 -0.175 0.000 2.062 271 K HA 0.013 4.333 4.320 0.000 0.000 0.205 271 K C 1.845 178.435 176.600 -0.017 0.000 1.051 271 K CA 1.335 57.446 56.287 -0.293 0.000 0.941 271 K CB -0.164 31.841 32.500 -0.824 0.000 0.719 271 K HN 0.287 nan 8.250 nan 0.000 0.440 272 A N 0.427 123.212 122.820 -0.057 0.000 2.238 272 A HA 0.170 4.491 4.320 0.000 0.000 0.208 272 A C 1.343 178.918 177.584 -0.015 0.000 1.177 272 A CA 0.814 52.840 52.037 -0.018 0.000 0.804 272 A CB -0.352 18.604 19.000 -0.075 0.000 0.823 272 A HN 0.427 nan 8.150 nan 0.000 0.482 273 G N -2.443 106.351 108.800 -0.010 0.000 2.153 273 G HA2 0.241 4.201 3.960 0.000 0.000 0.252 273 G HA3 0.241 4.201 3.960 0.000 0.000 0.252 273 G C 1.167 176.052 174.900 -0.025 0.000 0.994 273 G CA 0.682 45.776 45.100 -0.011 0.000 0.698 273 G HN 2.336 nan 8.290 nan 0.000 0.521 274 G N -1.622 107.145 108.800 -0.056 0.000 2.293 274 G HA2 0.221 4.181 3.960 0.000 0.000 0.282 274 G HA3 0.221 4.181 3.960 0.000 0.000 0.282 274 G C 0.583 175.363 174.900 -0.201 0.000 1.299 274 G CA -0.095 44.960 45.100 -0.075 0.000 1.018 274 G HN 0.737 nan 8.290 nan 0.000 0.478 275 I N 1.338 121.735 120.570 -0.289 0.000 2.584 275 I HA -0.032 4.138 4.170 0.000 0.000 0.255 275 I C 3.020 178.896 176.117 -0.401 0.000 1.145 275 I CA 1.799 62.757 61.300 -0.569 0.000 1.462 275 I CB -0.164 37.267 38.000 -0.949 0.000 1.102 275 I HN 0.625 nan 8.210 nan 0.000 0.433 276 S N 1.065 116.710 115.700 -0.092 0.000 2.356 276 S HA -0.127 4.343 4.470 0.000 0.000 0.223 276 S C 2.189 176.796 174.600 0.011 0.000 1.032 276 S CA 1.243 59.500 58.200 0.096 0.000 1.005 276 S CB -1.369 61.959 63.200 0.213 0.000 0.867 276 S HN 0.439 nan 8.310 nan 0.000 0.449 277 G N 1.564 110.346 108.800 -0.030 0.000 2.402 277 G HA2 0.097 4.057 3.960 0.000 0.000 0.216 277 G HA3 0.097 4.057 3.960 0.000 0.000 0.216 277 G C 1.727 176.585 174.900 -0.069 0.000 1.162 277 G CA 0.902 45.988 45.100 -0.022 0.000 0.777 277 G HN 0.809 nan 8.290 nan 0.000 0.539 278 A N 0.751 123.439 122.820 -0.220 0.000 1.908 278 A HA -0.108 4.212 4.320 0.000 0.000 0.218 278 A C 2.146 179.630 177.584 -0.167 0.000 1.181 278 A CA 2.148 53.983 52.037 -0.337 0.000 0.627 278 A CB -0.497 17.972 19.000 -0.885 0.000 0.818 278 A HN 0.486 nan 8.150 nan 0.000 0.445 279 E N -0.304 119.784 120.200 -0.187 0.000 2.106 279 E HA -0.184 4.166 4.350 0.000 0.000 0.192 279 E C 1.945 178.647 176.600 0.171 0.000 0.984 279 E CA 1.339 57.843 56.400 0.172 0.000 0.806 279 E CB -0.058 29.741 29.700 0.165 0.000 0.750 279 E HN 0.645 nan 8.360 nan 0.000 0.458 280 K N 0.078 120.542 120.400 0.107 0.000 2.103 280 K HA -0.060 4.260 4.320 0.000 0.000 0.204 280 K C 2.141 178.812 176.600 0.118 0.000 1.052 280 K CA 1.018 57.375 56.287 0.116 0.000 0.945 280 K CB -0.005 32.556 32.500 0.102 0.000 0.722 280 K HN 0.200 nan 8.250 nan 0.000 0.443 281 I N 1.523 122.157 120.570 0.107 0.000 2.142 281 I HA -0.316 3.854 4.170 0.000 0.000 0.240 281 I C 2.300 178.484 176.117 0.111 0.000 1.078 281 I CA 1.312 62.675 61.300 0.105 0.000 1.343 281 I CB -0.423 37.630 38.000 0.088 0.000 1.046 281 I HN 0.221 nan 8.210 nan 0.000 0.405 282 N N 1.273 120.065 118.700 0.154 0.000 2.120 282 N HA -0.176 4.565 4.740 0.000 0.000 0.188 282 N C 1.800 177.362 175.510 0.086 0.000 1.024 282 N CA 1.781 54.909 53.050 0.130 0.000 0.852 282 N CB -0.112 38.496 38.487 0.202 0.000 1.003 282 N HN 0.327 nan 8.380 nan 0.000 0.424 283 A N 0.431 123.316 122.820 0.108 0.000 1.877 283 A HA -0.138 4.182 4.320 0.000 0.000 0.216 283 A C 2.371 179.996 177.584 0.068 0.000 1.186 283 A CA 1.519 53.607 52.037 0.084 0.000 0.620 283 A CB -0.687 18.375 19.000 0.103 0.000 0.822 283 A HN 0.450 nan 8.150 nan 0.000 0.443 284 M N -0.704 118.946 119.600 0.083 0.000 2.065 284 M HA -0.197 4.284 4.480 0.000 0.000 0.259 284 M C 2.551 178.865 176.300 0.022 0.000 1.069 284 M CA 1.661 57.005 55.300 0.073 0.000 1.110 284 M CB -0.370 32.294 32.600 0.107 0.000 1.328 284 M HN 0.502 nan 8.290 nan 0.000 0.405 285 A N -0.177 122.655 122.820 0.020 0.000 1.865 285 A HA -0.274 4.046 4.320 0.000 0.000 0.217 285 A C 1.898 179.472 177.584 -0.016 0.000 1.191 285 A CA 2.220 54.252 52.037 -0.007 0.000 0.623 285 A CB -1.034 17.965 19.000 -0.001 0.000 0.826 285 A HN 0.627 nan 8.150 nan 0.000 0.444 286 E N -0.182 120.013 120.200 -0.009 0.000 2.070 286 E HA -0.193 4.157 4.350 0.000 0.000 0.197 286 E C 2.055 178.646 176.600 -0.016 0.000 1.004 286 E CA 1.333 57.721 56.400 -0.020 0.000 0.805 286 E CB -0.315 29.374 29.700 -0.020 0.000 0.744 286 E HN 0.542 nan 8.360 nan 0.000 0.451 287 A N -0.058 122.760 122.820 -0.003 0.000 2.070 287 A HA -0.163 4.157 4.320 0.000 0.000 0.220 287 A C 2.093 179.666 177.584 -0.018 0.000 1.159 287 A CA 1.319 53.355 52.037 -0.001 0.000 0.656 287 A CB -0.404 18.606 19.000 0.016 0.000 0.800 287 A HN 0.501 nan 8.150 nan 0.000 0.453 288 C N -1.143 118.139 119.300 -0.031 0.000 2.780 288 C HA 0.487 4.947 4.460 0.000 0.000 0.287 288 C C 1.854 176.821 174.990 -0.039 0.000 1.288 288 C CA -0.077 58.914 59.018 -0.046 0.000 1.713 288 C CB -1.140 26.556 27.740 -0.073 0.000 1.955 288 C HN 1.026 nan 8.230 nan 0.000 0.613 289 G N 1.119 109.900 108.800 -0.032 0.000 2.168 289 G HA2 -0.220 3.741 3.960 0.000 0.000 0.257 289 G HA3 -0.220 3.741 3.960 0.000 0.000 0.257 289 G C 0.003 174.881 174.900 -0.036 0.000 0.997 289 G CA 0.498 45.579 45.100 -0.032 0.000 0.708 289 G HN 0.447 nan 8.290 nan 0.000 0.520 290 V N 0.757 120.648 119.914 -0.038 0.000 2.350 290 V HA 0.382 4.502 4.120 0.000 0.000 0.276 290 V C 0.660 176.727 176.094 -0.046 0.000 1.028 290 V CA -0.704 61.572 62.300 -0.040 0.000 0.860 290 V CB 1.505 33.306 31.823 -0.038 0.000 0.990 290 V HN 0.427 nan 8.190 nan 0.000 0.453 291 E N 2.525 122.691 120.200 -0.057 0.000 2.374 291 E HA 0.400 4.750 4.350 0.000 0.000 0.260 291 E C -0.758 175.792 176.600 -0.084 0.000 1.101 291 E CA -0.305 56.049 56.400 -0.078 0.000 0.907 291 E CB 1.153 30.799 29.700 -0.088 0.000 1.014 291 E HN 0.698 nan 8.360 nan 0.000 0.427 292 C N 1.727 120.962 119.300 -0.108 0.000 2.719 292 C HA 0.634 5.094 4.460 0.000 0.000 0.327 292 C C -0.282 174.594 174.990 -0.190 0.000 1.238 292 C CA -0.732 58.221 59.018 -0.108 0.000 1.727 292 C CB 1.158 28.867 27.740 -0.052 0.000 2.256 292 C HN 0.762 nan 8.230 nan 0.000 0.489 293 M N 1.166 120.659 119.600 -0.179 0.000 2.591 293 M HA 0.779 5.259 4.480 0.000 0.000 0.306 293 M C -1.818 174.378 176.300 -0.174 0.000 1.190 293 M CA -0.312 54.823 55.300 -0.275 0.000 0.889 293 M CB 1.681 34.133 32.600 -0.246 0.000 1.728 293 M HN 0.479 nan 8.290 nan 0.000 0.458 294 V N 3.442 123.232 119.914 -0.207 0.000 2.448 294 V HA 0.817 4.937 4.120 0.000 0.000 0.295 294 V C 0.327 176.351 176.094 -0.117 0.000 1.025 294 V CA -0.295 62.011 62.300 0.009 0.000 0.859 294 V CB 1.146 33.148 31.823 0.298 0.000 0.988 294 V HN 1.055 nan 8.190 nan 0.000 0.431 295 G N 2.911 111.728 108.800 0.027 0.000 3.211 295 G HA2 0.891 4.851 3.960 0.000 0.000 0.167 295 G HA3 0.891 4.851 3.960 0.000 0.000 0.167 295 G C -0.345 174.691 174.900 0.227 0.000 1.212 295 G CA 0.185 45.300 45.100 0.024 0.000 0.928 295 G HN 1.152 nan 8.290 nan 0.000 0.607 296 S N -2.253 113.521 115.700 0.123 0.000 2.669 296 S HA 0.596 5.066 4.470 0.000 0.000 0.266 296 S C -0.876 173.741 174.600 0.028 0.000 1.149 296 S CA -0.720 57.545 58.200 0.108 0.000 0.842 296 S CB 1.013 64.320 63.200 0.180 0.000 1.160 296 S HN 0.484 nan 8.310 nan 0.000 0.487 297 M N 0.870 120.481 119.600 0.018 0.000 2.686 297 M HA 0.545 5.025 4.480 0.000 0.000 0.262 297 M C -0.029 176.278 176.300 0.011 0.000 1.139 297 M CA -1.006 54.290 55.300 -0.006 0.000 0.928 297 M CB -0.242 32.355 32.600 -0.005 0.000 1.482 297 M HN 0.753 nan 8.290 nan 0.000 0.545 298 I N 1.544 122.119 120.570 0.008 0.000 2.471 298 I HA 0.020 4.190 4.170 0.000 0.000 0.294 298 I C -0.082 176.066 176.117 0.052 0.000 1.123 298 I CA 0.465 61.781 61.300 0.027 0.000 1.336 298 I CB -0.414 37.613 38.000 0.046 0.000 1.430 298 I HN 0.457 nan 8.210 nan 0.000 0.533 299 E N 3.461 123.694 120.200 0.055 0.000 2.393 299 E HA 0.387 4.737 4.350 0.000 0.000 0.273 299 E C -0.166 176.479 176.600 0.075 0.000 0.918 299 E CA -0.848 55.591 56.400 0.064 0.000 0.773 299 E CB 1.939 31.665 29.700 0.045 0.000 1.275 299 E HN 0.565 nan 8.360 nan 0.000 0.451 300 T N -1.784 112.828 114.554 0.097 0.000 2.753 300 T HA 0.109 4.459 4.350 0.000 0.000 0.309 300 T C 1.094 175.833 174.700 0.064 0.000 1.043 300 T CA -0.352 61.828 62.100 0.132 0.000 0.964 300 T CB 0.672 69.715 68.868 0.292 0.000 1.206 300 T HN 0.543 nan 8.240 nan 0.000 0.528 301 K N -0.691 119.764 120.400 0.090 0.000 2.360 301 K HA -0.053 4.267 4.320 0.000 0.000 0.201 301 K C 1.957 178.463 176.600 -0.156 0.000 1.046 301 K CA 0.592 56.897 56.287 0.029 0.000 0.945 301 K CB -0.354 32.209 32.500 0.106 0.000 0.750 301 K HN 0.505 nan 8.250 nan 0.000 0.464 302 L N 0.495 121.481 121.223 -0.394 0.000 1.988 302 L HA -0.002 4.338 4.340 0.000 0.000 0.207 302 L C 2.176 178.893 176.870 -0.255 0.000 1.071 302 L CA 2.390 56.888 54.840 -0.569 0.000 0.744 302 L CB -1.211 40.199 42.059 -1.083 0.000 0.893 302 L HN 0.197 nan 8.230 nan 0.000 0.433 303 G N 0.048 108.748 108.800 -0.166 0.000 2.442 303 G HA2 -0.227 3.733 3.960 0.000 0.000 0.219 303 G HA3 -0.227 3.733 3.960 0.000 0.000 0.219 303 G C 1.514 176.356 174.900 -0.097 0.000 1.141 303 G CA 1.018 46.071 45.100 -0.078 0.000 0.763 303 G HN 0.402 nan 8.290 nan 0.000 0.554 304 I N 1.392 121.889 120.570 -0.122 0.000 2.315 304 I HA -0.085 4.085 4.170 0.000 0.000 0.248 304 I C 2.847 178.755 176.117 -0.348 0.000 1.117 304 I CA 1.271 62.425 61.300 -0.242 0.000 1.404 304 I CB -1.486 36.440 38.000 -0.125 0.000 1.071 304 I HN 0.096 nan 8.210 nan 0.000 0.419 305 T N 1.407 115.838 114.554 -0.205 0.000 2.746 305 T HA -0.110 4.240 4.350 0.000 0.000 0.267 305 T C 2.079 176.780 174.700 0.002 0.000 1.039 305 T CA 1.568 63.587 62.100 -0.135 0.000 1.142 305 T CB -0.225 68.604 68.868 -0.066 0.000 0.866 305 T HN 0.439 nan 8.240 nan 0.000 0.444 306 A N 1.518 124.335 122.820 -0.005 0.000 1.877 306 A HA 0.141 4.461 4.320 0.000 0.000 0.216 306 A C 2.668 180.292 177.584 0.067 0.000 1.186 306 A CA 1.892 53.967 52.037 0.063 0.000 0.620 306 A CB -1.206 17.812 19.000 0.030 0.000 0.822 306 A HN 0.501 nan 8.150 nan 0.000 0.443 307 A N -0.161 122.635 122.820 -0.041 0.000 1.908 307 A HA 0.102 4.422 4.320 0.000 0.000 0.218 307 A C 2.499 180.061 177.584 -0.036 0.000 1.181 307 A CA 2.311 54.355 52.037 0.011 0.000 0.627 307 A CB -1.017 17.939 19.000 -0.073 0.000 0.818 307 A HN 1.104 nan 8.150 nan 0.000 0.445 308 A N -1.596 120.975 122.820 -0.415 0.000 1.930 308 A HA -0.158 4.163 4.320 0.000 0.000 0.217 308 A C 2.068 179.563 177.584 -0.148 0.000 1.175 308 A CA 1.463 53.278 52.037 -0.371 0.000 0.627 308 A CB -0.868 17.778 19.000 -0.589 0.000 0.815 308 A HN 0.670 nan 8.150 nan 0.000 0.443 309 H N -1.986 117.053 119.070 -0.052 0.000 2.353 309 H HA -0.134 4.422 4.556 0.000 0.000 0.300 309 H C 1.977 177.398 175.328 0.156 0.000 1.090 309 H CA 1.991 58.076 56.048 0.063 0.000 1.327 309 H CB -0.419 29.401 29.762 0.097 0.000 1.383 309 H HN 0.603 nan 8.280 nan 0.000 0.508 310 F N 1.480 121.525 119.950 0.158 0.000 2.075 310 F HA -0.121 4.406 4.527 0.000 0.000 0.297 310 F C 2.592 178.492 175.800 0.167 0.000 1.113 310 F CA 1.325 59.398 58.000 0.121 0.000 1.218 310 F CB -0.713 38.323 39.000 0.060 0.000 0.984 310 F HN 0.069 nan 8.300 nan 0.000 0.472 311 A N 0.729 123.503 122.820 -0.076 0.000 1.908 311 A HA -0.092 4.228 4.320 0.000 0.000 0.218 311 A C 2.421 180.060 177.584 0.090 0.000 1.181 311 A CA 2.104 54.133 52.037 -0.013 0.000 0.627 311 A CB -1.670 17.653 19.000 0.538 0.000 0.818 311 A HN 0.577 nan 8.150 nan 0.000 0.445 312 A N 0.074 122.925 122.820 0.052 0.000 2.067 312 A HA -0.014 4.306 4.320 0.000 0.000 0.219 312 A C 2.395 180.072 177.584 0.156 0.000 1.158 312 A CA 2.019 54.072 52.037 0.026 0.000 0.661 312 A CB -0.755 18.130 19.000 -0.191 0.000 0.801 312 A HN 0.992 nan 8.150 nan 0.000 0.452 313 S N -0.807 114.973 115.700 0.134 0.000 2.461 313 S HA 0.055 4.525 4.470 0.000 0.000 0.228 313 S C 0.697 175.355 174.600 0.096 0.000 1.005 313 S CA 0.232 58.530 58.200 0.162 0.000 0.942 313 S CB 0.003 63.289 63.200 0.144 0.000 0.776 313 S HN 0.305 nan 8.310 nan 0.000 0.514 314 K N 1.566 121.942 120.400 -0.041 0.000 2.185 314 K HA 0.350 4.670 4.320 0.000 0.000 0.269 314 K C 0.679 177.141 176.600 -0.231 0.000 0.987 314 K CA -0.537 55.676 56.287 -0.125 0.000 0.865 314 K CB 1.601 33.974 32.500 -0.212 0.000 1.090 314 K HN 0.185 nan 8.250 nan 0.000 0.450 315 R N 1.825 122.019 120.500 -0.510 0.000 2.092 315 R HA -0.144 4.197 4.340 0.000 0.000 0.231 315 R C 1.196 177.233 176.300 -0.439 0.000 1.119 315 R CA 1.676 57.187 56.100 -0.982 0.000 0.970 315 R CB 0.051 29.666 30.300 -1.142 0.000 0.864 315 R HN 0.553 nan 8.270 nan 0.000 0.440 316 N N 0.189 118.724 118.700 -0.275 0.000 2.550 316 N HA -0.007 4.733 4.740 0.000 0.000 0.186 316 N C -0.306 175.105 175.510 -0.166 0.000 1.110 316 N CA 0.384 53.328 53.050 -0.177 0.000 0.912 316 N CB 0.131 38.548 38.487 -0.117 0.000 0.968 316 N HN 0.194 nan 8.380 nan 0.000 0.448 317 I N 0.792 121.250 120.570 -0.188 0.000 2.291 317 I HA 0.103 4.273 4.170 0.000 0.000 0.290 317 I C 0.709 176.669 176.117 -0.262 0.000 1.050 317 I CA -0.211 60.950 61.300 -0.232 0.000 1.245 317 I CB 1.261 39.120 38.000 -0.234 0.000 1.405 317 I HN 0.136 nan 8.210 nan 0.000 0.478 318 T N 2.269 116.608 114.554 -0.358 0.000 3.044 318 T HA 0.343 4.693 4.350 0.000 0.000 0.260 318 T C 0.680 175.045 174.700 -0.559 0.000 1.019 318 T CA -0.274 61.639 62.100 -0.311 0.000 0.921 318 T CB 0.271 69.050 68.868 -0.149 0.000 1.053 318 T HN 0.435 nan 8.240 nan 0.000 0.533 319 R N 0.105 120.027 120.500 -0.964 0.000 2.725 319 R HA 0.689 5.029 4.340 0.000 0.000 0.277 319 R C -1.880 173.637 176.300 -1.304 0.000 0.987 319 R CA -0.754 54.831 56.100 -0.858 0.000 0.901 319 R CB 1.823 31.884 30.300 -0.399 0.000 1.207 319 R HN 0.195 nan 8.270 nan 0.000 0.463 320 F N 0.132 119.931 119.950 -0.252 0.000 2.569 320 F HA 0.272 4.799 4.527 0.000 0.000 0.312 320 F C -0.291 175.178 175.800 -0.552 0.000 1.109 320 F CA -1.015 56.661 58.000 -0.539 0.000 0.919 320 F CB 1.972 40.698 39.000 -0.456 0.000 1.211 320 F HN 0.324 nan 8.300 nan 0.000 0.446 321 D N 2.995 122.989 120.400 -0.678 0.000 2.412 321 D HA 0.337 4.978 4.640 0.000 0.000 0.276 321 D C -1.121 175.007 176.300 -0.287 0.000 1.196 321 D CA -0.131 53.658 54.000 -0.352 0.000 0.905 321 D CB -0.014 40.647 40.800 -0.232 0.000 1.081 321 D HN 0.460 nan 8.370 nan 0.000 0.502 322 F N 1.605 121.633 119.950 0.130 0.000 2.761 322 F HA 0.173 4.701 4.527 0.000 0.000 0.367 322 F C 0.934 176.850 175.800 0.194 0.000 1.386 322 F CA -0.681 57.404 58.000 0.141 0.000 1.177 322 F CB 0.815 39.899 39.000 0.139 0.000 1.092 322 F HN 0.119 nan 8.300 nan 0.000 0.517 323 D N -0.023 120.507 120.400 0.217 0.000 2.360 323 D HA 0.040 4.680 4.640 0.000 0.000 0.210 323 D C 1.848 178.142 176.300 -0.011 0.000 1.047 323 D CA 0.458 54.513 54.000 0.091 0.000 0.854 323 D CB 0.005 40.685 40.800 -0.201 0.000 0.936 323 D HN 0.225 nan 8.370 nan 0.000 0.514 324 A N 1.807 124.649 122.820 0.035 0.000 1.903 324 A HA -0.150 4.170 4.320 0.000 0.000 0.219 324 A C 0.007 177.599 177.584 0.013 0.000 1.191 324 A CA 1.704 53.744 52.037 0.006 0.000 0.638 324 A CB -1.657 17.371 19.000 0.046 0.000 0.823 324 A HN 0.288 nan 8.150 nan 0.000 0.451 325 P HA -0.084 nan 4.420 nan 0.000 0.220 325 P C 1.107 178.369 177.300 -0.063 0.000 1.148 325 P CA 0.744 63.853 63.100 0.015 0.000 0.803 325 P CB -0.138 31.600 31.700 0.063 0.000 0.782 326 L N -1.966 119.189 121.223 -0.114 0.000 2.551 326 L HA 0.004 4.344 4.340 0.000 0.000 0.228 326 L C 1.625 178.490 176.870 -0.008 0.000 1.153 326 L CA 0.680 55.465 54.840 -0.091 0.000 0.851 326 L CB -0.645 41.412 42.059 -0.003 0.000 0.959 326 L HN 0.038 nan 8.230 nan 0.000 0.451 327 M N -0.209 119.375 119.600 -0.025 0.000 2.431 327 M HA 0.257 4.737 4.480 0.000 0.000 0.237 327 M C 0.276 176.588 176.300 0.019 0.000 1.130 327 M CA 0.400 55.694 55.300 -0.011 0.000 1.002 327 M CB -0.152 32.417 32.600 -0.052 0.000 1.524 327 M HN 0.072 nan 8.290 nan 0.000 0.482 328 L N 0.247 121.482 121.223 0.020 0.000 2.322 328 L HA 0.315 4.655 4.340 0.000 0.000 0.279 328 L C 1.367 178.254 176.870 0.029 0.000 1.036 328 L CA -0.480 54.381 54.840 0.034 0.000 0.807 328 L CB 1.516 43.601 42.059 0.043 0.000 1.226 328 L HN 0.108 nan 8.230 nan 0.000 0.433 329 K N 0.183 120.603 120.400 0.034 0.000 2.360 329 K HA -0.049 4.271 4.320 0.000 0.000 0.201 329 K C 0.546 177.158 176.600 0.020 0.000 1.046 329 K CA 0.867 57.171 56.287 0.029 0.000 0.945 329 K CB 0.083 32.602 32.500 0.032 0.000 0.750 329 K HN 0.626 nan 8.250 nan 0.000 0.464 330 T N -0.361 114.205 114.554 0.021 0.000 2.889 330 T HA 0.074 4.424 4.350 0.000 0.000 0.315 330 T C -2.238 172.474 174.700 0.021 0.000 1.291 330 T CA -1.000 61.109 62.100 0.014 0.000 1.028 330 T CB 1.853 70.725 68.868 0.006 0.000 1.235 330 T HN -0.088 nan 8.240 nan 0.000 0.491 331 D N 2.431 122.843 120.400 0.021 0.000 2.359 331 D HA 0.308 4.948 4.640 0.000 0.000 0.230 331 D C 1.423 177.730 176.300 0.012 0.000 1.118 331 D CA -0.467 53.560 54.000 0.044 0.000 0.844 331 D CB 1.260 42.091 40.800 0.052 0.000 1.059 331 D HN 0.418 nan 8.370 nan 0.000 0.493 332 V N 1.590 121.495 119.914 -0.014 0.000 3.649 332 V HA 0.390 4.510 4.120 0.000 0.000 0.275 332 V C 0.153 176.003 176.094 -0.408 0.000 1.281 332 V CA 0.059 62.239 62.300 -0.200 0.000 1.143 332 V CB -1.226 30.424 31.823 -0.288 0.000 0.892 332 V HN 0.209 nan 8.190 nan 0.000 0.441 333 F N 1.409 121.328 119.950 -0.051 0.000 2.508 333 F HA 0.620 5.147 4.527 0.000 0.000 0.325 333 F C 0.177 175.915 175.800 -0.103 0.000 1.090 333 F CA -0.909 57.023 58.000 -0.114 0.000 0.945 333 F CB 1.575 40.483 39.000 -0.153 0.000 1.156 333 F HN -0.032 nan 8.300 nan 0.000 0.463 334 N N 1.649 120.378 118.700 0.048 0.000 2.425 334 N HA 0.627 5.367 4.740 0.000 0.000 0.268 334 N C -0.072 175.430 175.510 -0.014 0.000 0.991 334 N CA 0.670 53.725 53.050 0.008 0.000 0.931 334 N CB 1.080 39.559 38.487 -0.013 0.000 1.130 334 N HN 0.934 nan 8.380 nan 0.000 0.493 335 G N 1.631 110.429 108.800 -0.003 0.000 2.428 335 G HA2 0.423 4.383 3.960 0.000 0.000 0.202 335 G HA3 0.423 4.383 3.960 0.000 0.000 0.202 335 G C 0.177 175.062 174.900 -0.025 0.000 1.247 335 G CA -0.135 44.953 45.100 -0.019 0.000 1.020 335 G HN 1.590 nan 8.290 nan 0.000 0.529 336 G N -1.388 107.392 108.800 -0.033 0.000 2.642 336 G HA2 0.339 4.300 3.960 0.000 0.000 0.231 336 G HA3 0.339 4.300 3.960 0.000 0.000 0.231 336 G C 0.409 175.277 174.900 -0.053 0.000 1.338 336 G CA 0.871 45.950 45.100 -0.033 0.000 0.883 336 G HN 2.540 nan 8.290 nan 0.000 0.570 337 I N -0.865 119.635 120.570 -0.117 0.000 3.060 337 I HA 0.650 4.820 4.170 0.000 0.000 0.285 337 I C 1.014 177.039 176.117 -0.154 0.000 1.190 337 I CA 0.328 61.500 61.300 -0.213 0.000 1.363 337 I CB 0.720 38.500 38.000 -0.365 0.000 1.396 337 I HN 1.209 nan 8.210 nan 0.000 0.607 338 T N 0.753 115.189 114.554 -0.196 0.000 2.887 338 T HA 0.648 4.998 4.350 0.000 0.000 0.288 338 T C -0.944 173.662 174.700 -0.156 0.000 1.021 338 T CA -0.590 61.462 62.100 -0.081 0.000 1.000 338 T CB 0.921 69.761 68.868 -0.046 0.000 1.034 338 T HN 0.471 nan 8.240 nan 0.000 0.467 339 Y N 0.606 120.884 120.300 -0.036 0.000 2.387 339 Y HA 0.642 5.192 4.550 0.000 0.000 0.336 339 Y C 0.766 176.641 175.900 -0.042 0.000 1.067 339 Y CA -0.772 57.311 58.100 -0.028 0.000 1.114 339 Y CB 2.323 40.795 38.460 0.020 0.000 1.208 339 Y HN 0.786 nan 8.280 nan 0.000 0.458 340 S N 2.511 118.257 115.700 0.076 0.000 2.312 340 S HA 0.550 5.020 4.470 0.000 0.000 0.173 340 S C 0.212 174.776 174.600 -0.061 0.000 1.488 340 S CA 0.186 58.387 58.200 0.001 0.000 1.239 340 S CB -0.646 62.529 63.200 -0.041 0.000 1.215 340 S HN 1.297 nan 8.310 nan 0.000 0.438 341 G N 3.268 112.028 108.800 -0.066 0.000 2.523 341 G HA2 -0.324 3.636 3.960 0.000 0.000 0.271 341 G HA3 -0.324 3.636 3.960 0.000 0.000 0.271 341 G C 1.041 175.651 174.900 -0.485 0.000 1.146 341 G CA 0.726 45.660 45.100 -0.276 0.000 0.961 341 G HN 1.748 nan 8.290 nan 0.000 0.549 342 S N -0.495 114.769 115.700 -0.726 0.000 2.548 342 S HA 0.358 4.828 4.470 0.000 0.000 0.215 342 S C 0.936 175.429 174.600 -0.178 0.000 0.976 342 S CA 1.420 59.267 58.200 -0.589 0.000 0.908 342 S CB 0.087 62.923 63.200 -0.607 0.000 0.781 342 S HN 1.074 nan 8.310 nan 0.000 0.519 343 T N 3.200 117.649 114.554 -0.176 0.000 2.749 343 T HA 0.476 4.826 4.350 0.000 0.000 0.295 343 T C -0.230 174.359 174.700 -0.184 0.000 0.936 343 T CA -0.197 61.810 62.100 -0.156 0.000 1.060 343 T CB 0.570 69.352 68.868 -0.144 0.000 0.904 343 T HN 0.280 nan 8.240 nan 0.000 0.500 344 I N 2.742 123.155 120.570 -0.262 0.000 2.377 344 I HA 0.301 4.471 4.170 0.000 0.000 0.293 344 I C 0.289 176.192 176.117 -0.357 0.000 0.987 344 I CA -0.470 60.591 61.300 -0.399 0.000 1.185 344 I CB 1.556 39.283 38.000 -0.454 0.000 1.341 344 I HN 0.532 nan 8.210 nan 0.000 0.455 345 S N 6.772 122.270 115.700 -0.336 0.000 2.472 345 S HA 0.545 5.015 4.470 0.000 0.000 0.303 345 S C -0.164 174.222 174.600 -0.356 0.000 1.099 345 S CA -0.790 57.229 58.200 -0.302 0.000 1.077 345 S CB 1.563 64.640 63.200 -0.205 0.000 1.031 345 S HN 0.385 nan 8.310 nan 0.000 0.487 346 M N 4.562 123.897 119.600 -0.441 0.000 2.233 346 M HA 0.318 4.798 4.480 0.000 0.000 0.350 346 M C -2.038 174.102 176.300 -0.267 0.000 1.176 346 M CA -2.349 52.620 55.300 -0.551 0.000 1.150 346 M CB -0.323 31.629 32.600 -1.080 0.000 1.530 346 M HN 0.393 nan 8.290 nan 0.000 0.459 347 P HA 0.265 nan 4.420 nan 0.000 0.276 347 P C 0.407 177.763 177.300 0.092 0.000 1.261 347 P CA -0.265 62.831 63.100 -0.005 0.000 0.800 347 P CB 0.675 32.395 31.700 0.034 0.000 1.066 348 G N 0.104 108.949 108.800 0.075 0.000 2.887 348 G HA2 0.026 3.986 3.960 0.000 0.000 0.211 348 G HA3 0.026 3.986 3.960 0.000 0.000 0.211 348 G C 0.530 175.477 174.900 0.079 0.000 1.152 348 G CA -0.059 45.096 45.100 0.091 0.000 0.769 348 G HN 0.363 nan 8.290 nan 0.000 0.541 349 K N 0.958 121.400 120.400 0.070 0.000 2.219 349 K HA 0.277 4.597 4.320 0.000 0.000 0.258 349 K C -2.423 174.207 176.600 0.051 0.000 1.008 349 K CA -1.553 54.765 56.287 0.051 0.000 0.928 349 K CB 0.560 33.087 32.500 0.045 0.000 0.983 349 K HN -0.049 nan 8.250 nan 0.000 0.484 350 P HA -0.065 nan 4.420 nan 0.000 0.268 350 P C 0.334 177.631 177.300 -0.006 0.000 1.208 350 P CA 0.676 63.774 63.100 -0.004 0.000 0.777 350 P CB 0.518 32.211 31.700 -0.012 0.000 0.875 351 G N 0.740 109.509 108.800 -0.050 0.000 2.547 351 G HA2 -0.307 3.653 3.960 0.000 0.000 0.271 351 G HA3 -0.307 3.653 3.960 0.000 0.000 0.271 351 G C 0.767 175.546 174.900 -0.201 0.000 1.209 351 G CA 0.141 45.195 45.100 -0.076 0.000 0.959 351 G HN 0.473 nan 8.290 nan 0.000 0.563 352 L N 1.530 122.654 121.223 -0.164 0.000 2.217 352 L HA 0.302 4.642 4.340 0.000 0.000 0.211 352 L C 2.583 179.450 176.870 -0.005 0.000 1.107 352 L CA 1.461 56.156 54.840 -0.241 0.000 0.783 352 L CB -0.551 41.469 42.059 -0.064 0.000 0.919 352 L HN 2.151 nan 8.230 nan 0.000 0.442 353 G N -0.010 108.799 108.800 0.015 0.000 2.141 353 G HA2 -0.225 3.735 3.960 0.000 0.000 0.242 353 G HA3 -0.225 3.735 3.960 0.000 0.000 0.242 353 G C 0.219 175.108 174.900 -0.018 0.000 0.982 353 G CA -0.450 44.673 45.100 0.039 0.000 0.662 353 G HN 0.119 nan 8.290 nan 0.000 0.527 354 I N 1.393 121.911 120.570 -0.086 0.000 2.396 354 I HA 0.298 4.468 4.170 0.000 0.000 0.289 354 I C 1.812 177.795 176.117 -0.224 0.000 1.056 354 I CA -0.330 60.811 61.300 -0.265 0.000 1.365 354 I CB 0.723 38.366 38.000 -0.596 0.000 1.407 354 I HN 0.073 nan 8.210 nan 0.000 0.509 355 I N 4.909 125.388 120.570 -0.152 0.000 2.494 355 I HA 0.150 4.320 4.170 0.000 0.000 0.250 355 I C 1.314 177.420 176.117 -0.017 0.000 1.112 355 I CA 0.641 61.924 61.300 -0.029 0.000 1.438 355 I CB 0.043 38.043 38.000 -0.000 0.000 1.111 355 I HN 0.783 nan 8.210 nan 0.000 0.431 356 G N -0.162 108.534 108.800 -0.174 0.000 2.404 356 G HA2 0.459 4.419 3.960 0.000 0.000 0.253 356 G HA3 0.459 4.419 3.960 0.000 0.000 0.253 356 G C -1.442 173.376 174.900 -0.136 0.000 1.253 356 G CA -0.211 44.814 45.100 -0.124 0.000 0.917 356 G HN 0.248 nan 8.290 nan 0.000 0.480 357 A N -0.356 122.423 122.820 -0.068 0.000 2.366 357 A HA 0.822 5.142 4.320 0.000 0.000 0.249 357 A C 1.093 178.606 177.584 -0.120 0.000 1.084 357 A CA 1.148 53.075 52.037 -0.184 0.000 0.794 357 A CB 0.101 19.032 19.000 -0.114 0.000 1.034 357 A HN 2.376 nan 8.150 nan 0.000 0.491 358 A N 0.000 122.731 122.820 -0.148 0.000 2.254 358 A HA 0.000 4.320 4.320 0.000 0.000 0.244 358 A CA 0.000 51.992 52.037 -0.074 0.000 0.836 358 A CB 0.000 18.959 19.000 -0.069 0.000 0.831 358 A HN 0.000 nan 8.150 nan 0.000 0.486