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 1q7b_1_D DATA FIRST_RESID 2 DATA SEQUENCE NFEGKIALVT GASRGIGRAI AETLAARGAK VIGTATSENG AQAISDYLGA DATA SEQUENCE NGKGLMLNVT DPASIESVLE KIRAEFGEVD ILVNNAGITR DNLLMRMKDE DATA SEQUENCE EWNDIIETNL SSVFRLSKAV MRAMMKKRHG RIITIGSVVG TMGNGGQANY DATA SEQUENCE AAAKAGLIGF SKSLAREVAS RGITVNVVAP GFIETDMTRA LSDDQRAGIL DATA SEQUENCE AQVPAGRLGG AQEIANAVAF LASDEAAYIT GETLHVNGGM YMV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.354 175.510 -0.260 0.000 1.280 2 N CA 0.000 52.968 53.050 -0.137 0.000 0.885 2 N CB 0.000 38.452 38.487 -0.058 0.000 1.341 3 F N 1.035 120.991 119.950 0.010 0.000 2.668 3 F HA 0.265 4.781 4.527 -0.018 0.000 0.297 3 F C 1.323 177.124 175.800 0.001 0.000 1.124 3 F CA -0.323 57.679 58.000 0.005 0.000 1.353 3 F CB 0.131 39.136 39.000 0.009 0.000 0.992 3 F HN 0.418 nan 8.300 nan 0.000 0.524 4 E N 0.656 120.927 120.200 0.117 0.000 2.480 4 E HA 0.253 4.594 4.350 -0.016 0.000 0.258 4 E C 1.309 177.944 176.600 0.059 0.000 0.984 4 E CA 1.014 57.463 56.400 0.081 0.000 0.930 4 E CB 0.210 29.937 29.700 0.045 0.000 0.936 4 E HN 0.587 nan 8.360 nan 0.000 0.466 5 G N 3.967 112.806 108.800 0.065 0.000 2.194 5 G HA2 -0.199 3.752 3.960 -0.016 0.000 0.236 5 G HA3 -0.199 3.752 3.960 -0.016 0.000 0.236 5 G C -0.057 174.877 174.900 0.057 0.000 0.987 5 G CA -0.028 45.101 45.100 0.048 0.000 0.635 5 G HN 0.455 nan 8.290 nan 0.000 0.520 6 K N 0.434 120.885 120.400 0.086 0.000 2.110 6 K HA 0.704 5.015 4.320 -0.016 0.000 0.263 6 K C 0.172 176.806 176.600 0.056 0.000 0.975 6 K CA -0.592 55.751 56.287 0.093 0.000 0.895 6 K CB 1.603 34.211 32.500 0.181 0.000 1.060 6 K HN 0.314 nan 8.250 nan 0.000 0.448 7 I N 1.737 122.325 120.570 0.030 0.000 2.362 7 I HA 0.316 4.477 4.170 -0.016 0.000 0.289 7 I C -0.238 175.845 176.117 -0.058 0.000 0.994 7 I CA -0.801 60.481 61.300 -0.030 0.000 1.158 7 I CB 1.792 39.786 38.000 -0.009 0.000 1.315 7 I HN 0.495 nan 8.210 nan 0.000 0.451 8 A N 6.854 129.603 122.820 -0.118 0.000 2.342 8 A HA 0.784 5.095 4.320 -0.016 0.000 0.323 8 A C -1.256 176.244 177.584 -0.141 0.000 1.125 8 A CA -0.505 51.459 52.037 -0.121 0.000 0.785 8 A CB 1.556 20.461 19.000 -0.158 0.000 1.221 8 A HN 0.590 nan 8.150 nan 0.000 0.463 9 L N 3.322 124.482 121.223 -0.106 0.000 2.305 9 L HA 0.692 5.023 4.340 -0.016 0.000 0.284 9 L C -1.194 175.628 176.870 -0.079 0.000 1.013 9 L CA -0.265 54.516 54.840 -0.100 0.000 0.819 9 L CB 1.608 43.620 42.059 -0.078 0.000 1.227 9 L HN 0.366 nan 8.230 nan 0.000 0.417 10 V N 3.914 123.783 119.914 -0.075 0.000 2.350 10 V HA 0.441 4.551 4.120 -0.016 0.000 0.285 10 V C 0.302 176.373 176.094 -0.039 0.000 1.014 10 V CA -0.395 61.873 62.300 -0.052 0.000 0.831 10 V CB 1.514 33.310 31.823 -0.043 0.000 1.000 10 V HN 0.871 nan 8.190 nan 0.000 0.433 11 T N 0.867 115.400 114.554 -0.034 0.000 2.897 11 T HA 0.533 4.874 4.350 -0.016 0.000 0.294 11 T C 0.942 175.634 174.700 -0.014 0.000 1.004 11 T CA 0.390 62.473 62.100 -0.028 0.000 1.106 11 T CB 1.293 70.141 68.868 -0.033 0.000 0.949 11 T HN 1.945 nan 8.240 nan 0.000 0.520 12 G N 1.539 110.334 108.800 -0.008 0.000 2.324 12 G HA2 0.043 3.993 3.960 -0.016 0.000 0.292 12 G HA3 0.043 3.993 3.960 -0.016 0.000 0.292 12 G C 0.501 175.414 174.900 0.021 0.000 1.079 12 G CA -0.149 44.954 45.100 0.005 0.000 1.026 12 G HN 1.596 nan 8.290 nan 0.000 0.506 13 A N -0.284 122.557 122.820 0.035 0.000 2.462 13 A HA 0.659 4.970 4.320 -0.016 0.000 0.261 13 A C 2.077 179.751 177.584 0.150 0.000 1.323 13 A CA 1.351 53.438 52.037 0.084 0.000 0.913 13 A CB -0.061 18.996 19.000 0.095 0.000 1.028 13 A HN 0.772 nan 8.150 nan 0.000 0.511 14 S N 0.684 116.444 115.700 0.100 0.000 2.368 14 S HA -0.060 4.400 4.470 -0.016 0.000 0.225 14 S C 1.197 175.867 174.600 0.116 0.000 1.030 14 S CA 1.509 59.782 58.200 0.121 0.000 0.999 14 S CB -0.122 63.116 63.200 0.063 0.000 0.844 14 S HN 0.915 nan 8.310 nan 0.000 0.459 15 R N -1.785 118.748 120.500 0.056 0.000 2.829 15 R HA 0.555 4.885 4.340 -0.016 0.000 0.267 15 R C 0.661 176.958 176.300 -0.005 0.000 1.051 15 R CA -0.506 55.600 56.100 0.010 0.000 0.927 15 R CB -0.278 30.029 30.300 0.010 0.000 1.292 15 R HN 0.184 nan 8.270 nan 0.000 0.445 16 G N 0.862 109.651 108.800 -0.020 0.000 2.594 16 G HA2 -0.364 3.586 3.960 -0.016 0.000 0.297 16 G HA3 -0.364 3.586 3.960 -0.016 0.000 0.297 16 G C 0.913 175.804 174.900 -0.016 0.000 1.273 16 G CA 0.668 45.760 45.100 -0.014 0.000 0.974 16 G HN 0.650 nan 8.290 nan 0.000 0.552 17 I N 1.443 122.011 120.570 -0.002 0.000 2.145 17 I HA -0.211 3.949 4.170 -0.016 0.000 0.244 17 I C 3.162 179.276 176.117 -0.006 0.000 1.075 17 I CA 2.229 63.528 61.300 -0.001 0.000 1.332 17 I CB -0.934 37.072 38.000 0.009 0.000 1.033 17 I HN 0.681 nan 8.210 nan 0.000 0.410 18 G N 0.498 109.300 108.800 0.003 0.000 2.476 18 G HA2 -0.315 3.635 3.960 -0.016 0.000 0.218 18 G HA3 -0.315 3.635 3.960 -0.016 0.000 0.218 18 G C 1.771 176.681 174.900 0.017 0.000 1.164 18 G CA 1.063 46.169 45.100 0.010 0.000 0.768 18 G HN 0.335 nan 8.290 nan 0.000 0.560 19 R N 0.528 121.029 120.500 0.002 0.000 2.075 19 R HA 0.110 4.440 4.340 -0.016 0.000 0.232 19 R C 2.868 179.102 176.300 -0.109 0.000 1.126 19 R CA 1.432 57.500 56.100 -0.052 0.000 0.963 19 R CB -0.422 29.770 30.300 -0.179 0.000 0.858 19 R HN 0.269 nan 8.270 nan 0.000 0.435 20 A N 1.215 123.984 122.820 -0.085 0.000 1.908 20 A HA -0.155 4.156 4.320 -0.016 0.000 0.218 20 A C 2.152 179.708 177.584 -0.047 0.000 1.181 20 A CA 1.530 53.523 52.037 -0.072 0.000 0.627 20 A CB -0.539 18.435 19.000 -0.044 0.000 0.818 20 A HN 0.383 nan 8.150 nan 0.000 0.445 21 I N -0.368 120.183 120.570 -0.032 0.000 2.179 21 I HA -0.294 3.866 4.170 -0.016 0.000 0.242 21 I C 3.022 179.113 176.117 -0.044 0.000 1.088 21 I CA 1.118 62.396 61.300 -0.036 0.000 1.357 21 I CB -0.442 37.539 38.000 -0.032 0.000 1.051 21 I HN 0.370 nan 8.210 nan 0.000 0.409 22 A N 0.612 123.428 122.820 -0.007 0.000 1.883 22 A HA -0.246 4.065 4.320 -0.016 0.000 0.217 22 A C 2.206 179.813 177.584 0.039 0.000 1.186 22 A CA 1.897 53.952 52.037 0.030 0.000 0.624 22 A CB -0.683 18.407 19.000 0.151 0.000 0.822 22 A HN 0.477 nan 8.150 nan 0.000 0.444 23 E N -0.950 119.265 120.200 0.025 0.000 2.110 23 E HA -0.125 4.215 4.350 -0.016 0.000 0.193 23 E C 2.073 178.668 176.600 -0.007 0.000 0.988 23 E CA 1.533 57.938 56.400 0.007 0.000 0.804 23 E CB -0.352 29.297 29.700 -0.086 0.000 0.745 23 E HN 0.610 nan 8.360 nan 0.000 0.458 24 T N 1.671 116.209 114.554 -0.026 0.000 2.737 24 T HA -0.094 4.247 4.350 -0.016 0.000 0.265 24 T C 1.989 176.664 174.700 -0.042 0.000 1.038 24 T CA 0.776 62.866 62.100 -0.017 0.000 1.144 24 T CB -0.160 68.701 68.868 -0.013 0.000 0.866 24 T HN 0.079 nan 8.240 nan 0.000 0.434 25 L N 0.700 121.847 121.223 -0.126 0.000 2.093 25 L HA -0.055 4.275 4.340 -0.016 0.000 0.208 25 L C 3.042 179.840 176.870 -0.121 0.000 1.085 25 L CA 1.121 55.799 54.840 -0.271 0.000 0.755 25 L CB -0.674 41.161 42.059 -0.374 0.000 0.904 25 L HN 0.244 nan 8.230 nan 0.000 0.435 26 A N 0.186 122.975 122.820 -0.052 0.000 1.873 26 A HA -0.140 4.171 4.320 -0.016 0.000 0.215 26 A C 2.522 180.127 177.584 0.035 0.000 1.186 26 A CA 1.584 53.621 52.037 0.000 0.000 0.616 26 A CB -0.722 18.294 19.000 0.026 0.000 0.823 26 A HN 0.376 nan 8.150 nan 0.000 0.442 27 A N -0.377 122.465 122.820 0.037 0.000 2.076 27 A HA -0.132 4.178 4.320 -0.016 0.000 0.220 27 A C 1.995 179.627 177.584 0.080 0.000 1.160 27 A CA 1.342 53.411 52.037 0.052 0.000 0.653 27 A CB -0.366 18.659 19.000 0.042 0.000 0.801 27 A HN 0.537 nan 8.150 nan 0.000 0.455 28 R N -1.554 119.015 120.500 0.115 0.000 2.426 28 R HA 0.293 4.624 4.340 -0.016 0.000 0.263 28 R C 1.077 177.514 176.300 0.228 0.000 0.961 28 R CA 0.475 56.697 56.100 0.204 0.000 1.086 28 R CB 0.059 30.579 30.300 0.366 0.000 1.186 28 R HN 0.618 nan 8.270 nan 0.000 0.537 29 G N 0.242 109.130 108.800 0.146 0.000 2.194 29 G HA2 -0.277 3.674 3.960 -0.016 0.000 0.236 29 G HA3 -0.277 3.674 3.960 -0.016 0.000 0.236 29 G C 0.207 175.184 174.900 0.127 0.000 0.987 29 G CA -0.096 45.082 45.100 0.130 0.000 0.635 29 G HN 0.483 nan 8.290 nan 0.000 0.520 30 A N 0.404 123.292 122.820 0.112 0.000 2.316 30 A HA 0.681 4.992 4.320 -0.016 0.000 0.284 30 A C 0.401 177.984 177.584 -0.001 0.000 1.115 30 A CA -0.287 51.783 52.037 0.056 0.000 0.812 30 A CB 0.595 19.574 19.000 -0.035 0.000 1.064 30 A HN 0.131 nan 8.150 nan 0.000 0.489 31 K N 1.604 121.996 120.400 -0.014 0.000 2.316 31 K HA 0.380 4.690 4.320 -0.016 0.000 0.289 31 K C -0.868 175.609 176.600 -0.206 0.000 1.070 31 K CA -0.032 56.215 56.287 -0.066 0.000 0.928 31 K CB 1.056 33.562 32.500 0.010 0.000 1.039 31 K HN 0.390 nan 8.250 nan 0.000 0.480 32 V N 5.027 124.811 119.914 -0.216 0.000 2.483 32 V HA 0.394 4.505 4.120 -0.016 0.000 0.295 32 V C -0.048 175.859 176.094 -0.311 0.000 1.035 32 V CA -0.978 61.183 62.300 -0.232 0.000 0.896 32 V CB 1.500 33.247 31.823 -0.127 0.000 0.986 32 V HN 0.481 nan 8.190 nan 0.000 0.447 33 I N 3.965 124.355 120.570 -0.300 0.000 2.382 33 I HA 0.625 4.785 4.170 -0.016 0.000 0.285 33 I C 0.723 176.748 176.117 -0.154 0.000 1.007 33 I CA 0.300 61.441 61.300 -0.265 0.000 1.142 33 I CB 1.534 39.364 38.000 -0.282 0.000 1.289 33 I HN 0.697 nan 8.210 nan 0.000 0.453 34 G N 3.318 112.042 108.800 -0.128 0.000 2.410 34 G HA2 0.722 4.672 3.960 -0.016 0.000 0.330 34 G HA3 0.722 4.672 3.960 -0.016 0.000 0.330 34 G C -0.492 174.366 174.900 -0.070 0.000 1.142 34 G CA -0.391 44.663 45.100 -0.077 0.000 0.902 34 G HN 0.502 nan 8.290 nan 0.000 0.491 35 T N -2.228 112.300 114.554 -0.042 0.000 2.916 35 T HA 0.838 5.179 4.350 -0.016 0.000 0.292 35 T C -0.274 174.415 174.700 -0.018 0.000 1.055 35 T CA -0.219 61.859 62.100 -0.035 0.000 1.009 35 T CB 2.082 70.929 68.868 -0.034 0.000 1.118 35 T HN 1.573 nan 8.240 nan 0.000 0.497 36 A N 0.727 123.537 122.820 -0.018 0.000 2.569 36 A HA 0.754 5.065 4.320 -0.016 0.000 0.290 36 A C 0.983 178.561 177.584 -0.010 0.000 1.136 36 A CA -0.220 51.813 52.037 -0.007 0.000 0.710 36 A CB 0.918 19.915 19.000 -0.004 0.000 1.303 36 A HN 1.312 nan 8.150 nan 0.000 0.413 37 T N -1.609 112.942 114.554 -0.005 0.000 3.113 37 T HA 0.275 4.616 4.350 -0.016 0.000 0.256 37 T C 0.706 175.402 174.700 -0.006 0.000 1.131 37 T CA 1.025 63.121 62.100 -0.007 0.000 1.074 37 T CB -0.707 68.159 68.868 -0.005 0.000 0.944 37 T HN 1.557 nan 8.240 nan 0.000 0.516 38 S N -0.549 115.147 115.700 -0.005 0.000 2.632 38 S HA 0.537 4.998 4.470 -0.016 0.000 0.289 38 S C 0.462 175.058 174.600 -0.007 0.000 1.115 38 S CA -0.935 57.262 58.200 -0.005 0.000 0.889 38 S CB 2.099 65.297 63.200 -0.002 0.000 1.116 38 S HN -0.066 nan 8.310 nan 0.000 0.486 39 E N 1.527 121.723 120.200 -0.007 0.000 2.110 39 E HA -0.122 4.219 4.350 -0.016 0.000 0.193 39 E C 1.322 177.916 176.600 -0.010 0.000 0.988 39 E CA 1.183 57.578 56.400 -0.009 0.000 0.804 39 E CB -0.466 29.231 29.700 -0.006 0.000 0.745 39 E HN 0.624 nan 8.360 nan 0.000 0.458 40 N N 0.457 119.153 118.700 -0.006 0.000 2.142 40 N HA -0.106 4.625 4.740 -0.016 0.000 0.186 40 N C 1.965 177.473 175.510 -0.004 0.000 1.023 40 N CA 1.385 54.432 53.050 -0.004 0.000 0.852 40 N CB -0.653 37.834 38.487 0.001 0.000 0.998 40 N HN 0.259 nan 8.380 nan 0.000 0.424 41 G N 0.595 109.393 108.800 -0.002 0.000 2.432 41 G HA2 -0.131 3.819 3.960 -0.016 0.000 0.219 41 G HA3 -0.131 3.819 3.960 -0.016 0.000 0.219 41 G C 1.647 176.538 174.900 -0.016 0.000 1.135 41 G CA 1.036 46.137 45.100 0.002 0.000 0.767 41 G HN 0.442 nan 8.290 nan 0.000 0.550 42 A N 0.105 122.910 122.820 -0.025 0.000 1.930 42 A HA -0.033 4.278 4.320 -0.016 0.000 0.217 42 A C 2.289 179.835 177.584 -0.063 0.000 1.175 42 A CA 2.151 54.161 52.037 -0.045 0.000 0.627 42 A CB -0.344 18.637 19.000 -0.032 0.000 0.815 42 A HN 0.401 nan 8.150 nan 0.000 0.443 43 Q N -0.063 119.711 119.800 -0.043 0.000 2.079 43 Q HA 0.045 4.376 4.340 -0.016 0.000 0.200 43 Q C 2.025 177.988 176.000 -0.061 0.000 0.974 43 Q CA 1.949 57.725 55.803 -0.045 0.000 0.840 43 Q CB -0.631 28.093 28.738 -0.023 0.000 0.898 43 Q HN 0.529 nan 8.270 nan 0.000 0.430 44 A N 0.236 123.032 122.820 -0.040 0.000 1.940 44 A HA -0.152 4.159 4.320 -0.016 0.000 0.219 44 A C 2.092 179.610 177.584 -0.109 0.000 1.176 44 A CA 1.546 53.574 52.037 -0.015 0.000 0.631 44 A CB -0.736 18.286 19.000 0.036 0.000 0.814 44 A HN 0.486 nan 8.150 nan 0.000 0.446 45 I N -0.528 119.907 120.570 -0.226 0.000 2.353 45 I HA -0.174 3.987 4.170 -0.016 0.000 0.248 45 I C 2.509 178.218 176.117 -0.679 0.000 1.119 45 I CA 1.277 62.189 61.300 -0.647 0.000 1.417 45 I CB -0.266 37.507 38.000 -0.379 0.000 1.078 45 I HN 0.202 nan 8.210 nan 0.000 0.421 46 S N 0.433 115.945 115.700 -0.313 0.000 2.402 46 S HA -0.160 4.301 4.470 -0.016 0.000 0.229 46 S C 1.521 176.024 174.600 -0.162 0.000 1.021 46 S CA 1.147 59.227 58.200 -0.201 0.000 0.974 46 S CB -0.268 62.875 63.200 -0.095 0.000 0.800 46 S HN 0.423 nan 8.310 nan 0.000 0.484 47 D N 0.921 121.240 120.400 -0.134 0.000 2.117 47 D HA -0.101 4.529 4.640 -0.016 0.000 0.197 47 D C 1.782 178.093 176.300 0.018 0.000 0.987 47 D CA 1.202 55.180 54.000 -0.037 0.000 0.829 47 D CB -0.341 40.463 40.800 0.007 0.000 0.961 47 D HN 0.701 nan 8.370 nan 0.000 0.460 48 Y N -0.154 120.149 120.300 0.004 0.000 2.475 48 Y HA 0.236 4.777 4.550 -0.015 0.000 0.289 48 Y C 1.890 177.791 175.900 0.001 0.000 1.121 48 Y CA 0.272 58.373 58.100 0.002 0.000 1.257 48 Y CB -0.805 37.654 38.460 -0.002 0.000 1.026 48 Y HN -0.105 nan 8.280 nan 0.000 0.555 49 L N 0.224 121.407 121.223 -0.066 0.000 2.270 49 L HA 0.201 4.531 4.340 -0.016 0.000 0.210 49 L C 2.093 178.981 176.870 0.030 0.000 1.104 49 L CA 0.664 55.511 54.840 0.012 0.000 0.804 49 L CB -0.896 41.079 42.059 -0.140 0.000 0.937 49 L HN 0.580 nan 8.230 nan 0.000 0.450 50 G N 0.624 109.428 108.800 0.007 0.000 2.611 50 G HA2 -0.464 3.487 3.960 -0.016 0.000 0.301 50 G HA3 -0.464 3.487 3.960 -0.016 0.000 0.301 50 G C 0.892 175.814 174.900 0.037 0.000 1.233 50 G CA 0.516 45.632 45.100 0.026 0.000 0.993 50 G HN 0.414 nan 8.290 nan 0.000 0.553 51 A N -0.116 122.731 122.820 0.045 0.000 2.239 51 A HA 0.182 4.492 4.320 -0.016 0.000 0.209 51 A C 1.843 179.474 177.584 0.078 0.000 1.171 51 A CA 1.790 53.862 52.037 0.057 0.000 0.768 51 A CB -0.281 18.745 19.000 0.045 0.000 0.790 51 A HN 0.537 nan 8.150 nan 0.000 0.478 52 N N -0.255 118.485 118.700 0.066 0.000 2.280 52 N HA 0.240 4.971 4.740 -0.016 0.000 0.192 52 N C 0.680 176.213 175.510 0.039 0.000 1.109 52 N CA 1.021 54.109 53.050 0.062 0.000 0.855 52 N CB 0.890 39.406 38.487 0.049 0.000 0.974 52 N HN 0.521 nan 8.380 nan 0.000 0.482 53 G N -0.442 108.387 108.800 0.049 0.000 2.348 53 G HA2 0.353 4.304 3.960 -0.016 0.000 0.296 53 G HA3 0.353 4.304 3.960 -0.016 0.000 0.296 53 G C -1.773 173.141 174.900 0.024 0.000 1.258 53 G CA -0.535 44.544 45.100 -0.035 0.000 0.868 53 G HN 0.030 nan 8.290 nan 0.000 0.488 54 K N -1.040 119.316 120.400 -0.073 0.000 2.568 54 K HA 0.594 4.904 4.320 -0.016 0.000 0.273 54 K C -0.753 175.787 176.600 -0.100 0.000 0.951 54 K CA -0.369 55.907 56.287 -0.017 0.000 0.854 54 K CB 1.924 34.524 32.500 0.167 0.000 1.424 54 K HN 1.098 nan 8.250 nan 0.000 0.427 55 G N 2.831 111.573 108.800 -0.098 0.000 2.379 55 G HA2 0.660 4.610 3.960 -0.016 0.000 0.327 55 G HA3 0.660 4.610 3.960 -0.016 0.000 0.327 55 G C -1.162 173.705 174.900 -0.055 0.000 1.145 55 G CA -0.617 44.417 45.100 -0.111 0.000 0.905 55 G HN 0.385 nan 8.290 nan 0.000 0.466 56 L N 1.486 122.680 121.223 -0.048 0.000 2.388 56 L HA 0.499 4.830 4.340 -0.016 0.000 0.264 56 L C -0.041 176.813 176.870 -0.026 0.000 0.998 56 L CA -0.931 53.894 54.840 -0.025 0.000 0.817 56 L CB 2.745 44.796 42.059 -0.015 0.000 1.338 56 L HN 0.516 nan 8.230 nan 0.000 0.414 57 M N 3.756 123.346 119.600 -0.018 0.000 2.162 57 M HA 0.470 4.941 4.480 -0.016 0.000 0.356 57 M C -1.552 174.739 176.300 -0.016 0.000 1.303 57 M CA -0.226 55.065 55.300 -0.016 0.000 1.116 57 M CB 0.907 33.500 32.600 -0.011 0.000 1.632 57 M HN 0.477 nan 8.290 nan 0.000 0.469 58 L N 5.840 127.053 121.223 -0.018 0.000 2.445 58 L HA 0.571 4.901 4.340 -0.016 0.000 0.262 58 L C -1.806 175.053 176.870 -0.019 0.000 0.974 58 L CA -0.302 54.526 54.840 -0.020 0.000 0.822 58 L CB 2.239 44.282 42.059 -0.026 0.000 1.339 58 L HN 0.807 nan 8.230 nan 0.000 0.409 59 N N 2.703 121.392 118.700 -0.020 0.000 2.483 59 N HA 0.311 5.042 4.740 -0.016 0.000 0.267 59 N C 0.335 175.829 175.510 -0.025 0.000 0.998 59 N CA -0.381 52.658 53.050 -0.019 0.000 0.918 59 N CB 1.605 40.083 38.487 -0.015 0.000 1.215 59 N HN 0.532 nan 8.380 nan 0.000 0.500 60 V N 1.274 121.170 119.914 -0.030 0.000 3.590 60 V HA 0.069 4.179 4.120 -0.016 0.000 0.272 60 V C 1.065 177.138 176.094 -0.036 0.000 1.233 60 V CA 1.431 63.707 62.300 -0.040 0.000 1.182 60 V CB -1.515 30.280 31.823 -0.047 0.000 0.901 60 V HN 0.787 nan 8.190 nan 0.000 0.485 61 T N -4.411 110.127 114.554 -0.026 0.000 3.040 61 T HA 0.219 4.560 4.350 -0.016 0.000 0.266 61 T C 0.259 174.953 174.700 -0.011 0.000 1.005 61 T CA 0.350 62.440 62.100 -0.017 0.000 0.906 61 T CB 0.233 69.093 68.868 -0.015 0.000 1.082 61 T HN 0.459 nan 8.240 nan 0.000 0.531 62 D N 1.938 122.329 120.400 -0.015 0.000 2.441 62 D HA 0.421 5.052 4.640 -0.016 0.000 0.231 62 D C -1.978 174.312 176.300 -0.016 0.000 1.073 62 D CA -2.606 51.387 54.000 -0.011 0.000 0.850 62 D CB 2.114 42.908 40.800 -0.010 0.000 1.062 62 D HN -0.110 nan 8.370 nan 0.000 0.524 63 P HA -0.145 nan 4.420 nan 0.000 0.216 63 P C 0.990 178.279 177.300 -0.019 0.000 1.150 63 P CA 1.494 64.582 63.100 -0.020 0.000 0.843 63 P CB 0.299 31.994 31.700 -0.008 0.000 0.787 64 A N -0.885 121.928 122.820 -0.012 0.000 1.930 64 A HA -0.173 4.137 4.320 -0.016 0.000 0.217 64 A C 2.499 180.076 177.584 -0.012 0.000 1.175 64 A CA 2.065 54.096 52.037 -0.010 0.000 0.627 64 A CB -1.580 17.417 19.000 -0.006 0.000 0.815 64 A HN 0.210 nan 8.150 nan 0.000 0.443 65 S N -0.348 115.343 115.700 -0.014 0.000 2.368 65 S HA -0.119 4.342 4.470 -0.016 0.000 0.225 65 S C 1.920 176.508 174.600 -0.019 0.000 1.030 65 S CA 1.369 59.560 58.200 -0.015 0.000 0.999 65 S CB -0.537 62.653 63.200 -0.016 0.000 0.844 65 S HN 0.487 nan 8.310 nan 0.000 0.459 66 I N 1.452 122.006 120.570 -0.027 0.000 2.099 66 I HA -0.197 3.963 4.170 -0.016 0.000 0.239 66 I C 2.627 178.727 176.117 -0.029 0.000 1.066 66 I CA 1.749 63.028 61.300 -0.035 0.000 1.324 66 I CB -0.592 37.377 38.000 -0.052 0.000 1.037 66 I HN 0.420 nan 8.210 nan 0.000 0.401 67 E N 0.353 120.538 120.200 -0.026 0.000 2.070 67 E HA -0.264 4.077 4.350 -0.016 0.000 0.197 67 E C 2.250 178.843 176.600 -0.011 0.000 1.004 67 E CA 1.767 58.156 56.400 -0.019 0.000 0.805 67 E CB -0.266 29.425 29.700 -0.015 0.000 0.744 67 E HN 0.377 nan 8.360 nan 0.000 0.451 68 S N 0.459 116.153 115.700 -0.009 0.000 2.353 68 S HA -0.160 4.301 4.470 -0.016 0.000 0.222 68 S C 2.207 176.807 174.600 -0.000 0.000 1.035 68 S CA 1.400 59.598 58.200 -0.004 0.000 1.025 68 S CB -0.244 62.953 63.200 -0.005 0.000 0.902 68 S HN 0.109 nan 8.310 nan 0.000 0.440 69 V N 2.095 122.006 119.914 -0.004 0.000 2.295 69 V HA -0.142 3.969 4.120 -0.016 0.000 0.246 69 V C 2.454 178.552 176.094 0.007 0.000 1.049 69 V CA 1.924 64.224 62.300 -0.000 0.000 1.024 69 V CB -0.752 31.064 31.823 -0.013 0.000 0.648 69 V HN 0.482 nan 8.190 nan 0.000 0.447 70 L N -0.367 120.855 121.223 -0.002 0.000 2.201 70 L HA -0.169 4.161 4.340 -0.016 0.000 0.212 70 L C 2.568 179.448 176.870 0.018 0.000 1.105 70 L CA 1.281 56.123 54.840 0.004 0.000 0.775 70 L CB -0.420 41.633 42.059 -0.009 0.000 0.913 70 L HN 0.363 nan 8.230 nan 0.000 0.440 71 E N 0.726 120.934 120.200 0.013 0.000 2.047 71 E HA -0.198 4.143 4.350 -0.016 0.000 0.191 71 E C 2.115 178.731 176.600 0.027 0.000 0.987 71 E CA 1.395 57.804 56.400 0.015 0.000 0.799 71 E CB 0.102 29.806 29.700 0.007 0.000 0.752 71 E HN 0.265 nan 8.360 nan 0.000 0.449 72 K N -0.041 120.379 120.400 0.033 0.000 2.057 72 K HA -0.093 4.218 4.320 -0.016 0.000 0.207 72 K C 2.232 178.890 176.600 0.097 0.000 1.049 72 K CA 1.411 57.726 56.287 0.048 0.000 0.931 72 K CB -0.217 32.312 32.500 0.048 0.000 0.714 72 K HN 0.211 nan 8.250 nan 0.000 0.440 73 I N 0.983 121.625 120.570 0.120 0.000 2.226 73 I HA -0.285 3.876 4.170 -0.016 0.000 0.245 73 I C 2.425 178.657 176.117 0.192 0.000 1.100 73 I CA 1.316 62.742 61.300 0.210 0.000 1.374 73 I CB -0.262 37.796 38.000 0.097 0.000 1.057 73 I HN 0.160 nan 8.210 nan 0.000 0.413 74 R N 0.713 121.271 120.500 0.097 0.000 2.092 74 R HA -0.108 4.223 4.340 -0.016 0.000 0.231 74 R C 2.464 178.792 176.300 0.047 0.000 1.119 74 R CA 1.412 57.554 56.100 0.069 0.000 0.970 74 R CB -0.425 29.898 30.300 0.038 0.000 0.864 74 R HN 0.364 nan 8.270 nan 0.000 0.440 75 A N 1.039 123.877 122.820 0.030 0.000 1.877 75 A HA -0.208 4.102 4.320 -0.016 0.000 0.216 75 A C 2.033 179.584 177.584 -0.055 0.000 1.186 75 A CA 1.459 53.491 52.037 -0.009 0.000 0.620 75 A CB -0.334 18.659 19.000 -0.012 0.000 0.822 75 A HN 0.360 nan 8.150 nan 0.000 0.443 76 E N -1.936 118.213 120.200 -0.086 0.000 2.060 76 E HA -0.027 4.313 4.350 -0.016 0.000 0.189 76 E C 1.471 177.790 176.600 -0.468 0.000 0.974 76 E CA 0.961 57.162 56.400 -0.331 0.000 0.808 76 E CB -0.009 29.385 29.700 -0.510 0.000 0.768 76 E HN 0.619 nan 8.360 nan 0.000 0.453 77 F N -0.794 119.151 119.950 -0.008 0.000 2.480 77 F HA 0.407 4.925 4.527 -0.015 0.000 0.280 77 F C 1.248 177.047 175.800 -0.002 0.000 1.002 77 F CA 0.523 58.520 58.000 -0.005 0.000 1.325 77 F CB 0.575 39.572 39.000 -0.006 0.000 1.134 77 F HN 0.186 nan 8.300 nan 0.000 0.646 78 G N -0.267 108.658 108.800 0.209 0.000 2.302 78 G HA2 0.065 4.015 3.960 -0.016 0.000 0.264 78 G HA3 0.065 4.015 3.960 -0.016 0.000 0.264 78 G C -1.551 173.402 174.900 0.089 0.000 1.335 78 G CA -1.059 44.108 45.100 0.111 0.000 0.982 78 G HN -0.145 nan 8.290 nan 0.000 0.473 79 E N -0.096 120.140 120.200 0.060 0.000 2.331 79 E HA 0.440 4.781 4.350 -0.016 0.000 0.272 79 E C 0.372 176.994 176.600 0.035 0.000 1.036 79 E CA -0.434 55.990 56.400 0.041 0.000 0.864 79 E CB 1.865 31.585 29.700 0.034 0.000 1.035 79 E HN 0.431 nan 8.360 nan 0.000 0.408 80 V N 3.843 123.768 119.914 0.019 0.000 2.521 80 V HA -0.050 4.061 4.120 -0.016 0.000 0.286 80 V C 1.056 177.164 176.094 0.023 0.000 1.034 80 V CA 0.387 62.690 62.300 0.005 0.000 1.045 80 V CB 0.504 32.318 31.823 -0.014 0.000 0.974 80 V HN 0.590 nan 8.190 nan 0.000 0.480 81 D N 3.754 124.175 120.400 0.035 0.000 2.324 81 D HA 0.221 4.852 4.640 -0.016 0.000 0.212 81 D C 0.378 176.721 176.300 0.071 0.000 0.984 81 D CA 0.917 54.964 54.000 0.079 0.000 0.885 81 D CB 0.956 41.822 40.800 0.110 0.000 0.996 81 D HN 0.420 nan 8.370 nan 0.000 0.505 82 I N 1.743 122.331 120.570 0.031 0.000 2.439 82 I HA 0.204 4.364 4.170 -0.016 0.000 0.285 82 I C -1.155 174.945 176.117 -0.028 0.000 1.021 82 I CA -0.886 60.418 61.300 0.007 0.000 1.091 82 I CB 2.575 40.568 38.000 -0.012 0.000 1.242 82 I HN -0.204 nan 8.210 nan 0.000 0.439 83 L N 8.641 129.850 121.223 -0.023 0.000 2.305 83 L HA 0.621 4.952 4.340 -0.016 0.000 0.284 83 L C -0.994 175.857 176.870 -0.030 0.000 1.013 83 L CA -0.347 54.475 54.840 -0.030 0.000 0.819 83 L CB 1.619 43.666 42.059 -0.020 0.000 1.227 83 L HN 0.318 nan 8.230 nan 0.000 0.417 84 V N 5.321 125.211 119.914 -0.040 0.000 2.326 84 V HA 0.427 4.538 4.120 -0.016 0.000 0.281 84 V C -0.281 175.793 176.094 -0.032 0.000 1.015 84 V CA -0.724 61.555 62.300 -0.035 0.000 0.823 84 V CB 1.130 32.926 31.823 -0.045 0.000 1.009 84 V HN 0.720 nan 8.190 nan 0.000 0.436 85 N N 4.670 123.354 118.700 -0.026 0.000 2.555 85 N HA 0.122 4.853 4.740 -0.016 0.000 0.244 85 N C 0.748 176.240 175.510 -0.029 0.000 1.114 85 N CA 0.066 53.097 53.050 -0.032 0.000 0.963 85 N CB 0.798 39.264 38.487 -0.035 0.000 1.276 85 N HN 0.709 nan 8.380 nan 0.000 0.510 86 N N 1.240 119.925 118.700 -0.025 0.000 2.348 86 N HA 0.007 4.737 4.740 -0.016 0.000 0.183 86 N C 0.097 175.601 175.510 -0.010 0.000 1.094 86 N CA -0.173 52.868 53.050 -0.015 0.000 0.885 86 N CB 0.547 39.029 38.487 -0.009 0.000 1.065 86 N HN 0.382 nan 8.380 nan 0.000 0.472 87 A N 0.613 123.423 122.820 -0.016 0.000 2.565 87 A HA 0.467 4.778 4.320 -0.016 0.000 0.237 87 A C 0.529 178.107 177.584 -0.010 0.000 1.053 87 A CA 0.850 52.880 52.037 -0.013 0.000 0.755 87 A CB -0.217 18.770 19.000 -0.022 0.000 0.980 87 A HN 0.405 nan 8.150 nan 0.000 0.506 88 G N 0.550 109.355 108.800 0.008 0.000 2.411 88 G HA2 0.562 4.512 3.960 -0.016 0.000 0.295 88 G HA3 0.562 4.512 3.960 -0.016 0.000 0.295 88 G C -0.859 174.072 174.900 0.052 0.000 1.542 88 G CA -0.115 45.002 45.100 0.028 0.000 0.814 88 G HN 1.641 nan 8.290 nan 0.000 0.557 89 I N -2.004 118.609 120.570 0.073 0.000 3.264 89 I HA 0.971 5.132 4.170 -0.016 0.000 0.315 89 I C -0.263 175.898 176.117 0.073 0.000 1.154 89 I CA -1.167 60.163 61.300 0.050 0.000 0.962 89 I CB 2.380 40.389 38.000 0.015 0.000 1.265 89 I HN 0.758 nan 8.210 nan 0.000 0.463 90 T N -0.129 114.410 114.554 -0.025 0.000 2.900 90 T HA 0.640 4.981 4.350 -0.016 0.000 0.295 90 T C -0.396 174.274 174.700 -0.050 0.000 1.044 90 T CA -0.854 61.187 62.100 -0.099 0.000 0.995 90 T CB 2.020 70.713 68.868 -0.293 0.000 1.072 90 T HN 0.720 nan 8.240 nan 0.000 0.473 91 R N 2.272 122.756 120.500 -0.026 0.000 2.655 91 R HA 0.256 4.587 4.340 -0.016 0.000 0.261 91 R C -1.328 174.979 176.300 0.011 0.000 1.624 91 R CA -0.568 55.532 56.100 -0.001 0.000 1.655 91 R CB 0.494 30.806 30.300 0.020 0.000 1.356 91 R HN 0.721 nan 8.270 nan 0.000 0.684 92 D N 1.443 121.834 120.400 -0.015 0.000 2.400 92 D HA 0.244 4.875 4.640 -0.016 0.000 0.238 92 D C 0.214 176.527 176.300 0.022 0.000 1.157 92 D CA 0.807 54.806 54.000 -0.001 0.000 0.889 92 D CB 0.621 41.406 40.800 -0.026 0.000 1.199 92 D HN 0.118 nan 8.370 nan 0.000 0.436 93 N N 0.004 118.725 118.700 0.035 0.000 5.380 93 N HA 0.039 4.770 4.740 -0.016 0.000 0.166 93 N C -1.179 174.359 175.510 0.047 0.000 1.036 93 N CA -0.527 52.546 53.050 0.038 0.000 1.032 93 N CB 0.567 39.080 38.487 0.043 0.000 1.546 93 N HN 0.178 nan 8.380 nan 0.000 0.732 94 L N 1.976 123.221 121.223 0.036 0.000 2.461 94 L HA 0.106 4.437 4.340 -0.016 0.000 0.272 94 L C 2.079 178.972 176.870 0.038 0.000 1.197 94 L CA -0.447 54.415 54.840 0.035 0.000 0.836 94 L CB 0.318 42.391 42.059 0.024 0.000 1.105 94 L HN 0.591 nan 8.230 nan 0.000 0.477 95 L N 2.978 124.224 121.223 0.038 0.000 2.021 95 L HA -0.272 4.059 4.340 -0.016 0.000 0.215 95 L C 2.324 179.200 176.870 0.010 0.000 1.074 95 L CA 1.925 56.781 54.840 0.028 0.000 0.760 95 L CB -0.454 41.611 42.059 0.011 0.000 0.889 95 L HN 0.734 nan 8.230 nan 0.000 0.433 96 M N -1.126 118.478 119.600 0.006 0.000 2.426 96 M HA -0.217 4.253 4.480 -0.016 0.000 0.261 96 M C 0.954 177.257 176.300 0.005 0.000 1.068 96 M CA 1.668 56.968 55.300 0.001 0.000 1.066 96 M CB -0.105 32.496 32.600 0.002 0.000 1.399 96 M HN 0.279 nan 8.290 nan 0.000 0.449 97 R N -1.095 119.413 120.500 0.014 0.000 2.590 97 R HA 0.300 4.630 4.340 -0.016 0.000 0.410 97 R C -0.284 176.033 176.300 0.028 0.000 1.010 97 R CA -0.220 55.890 56.100 0.017 0.000 1.155 97 R CB 0.376 30.685 30.300 0.016 0.000 1.455 97 R HN 0.342 nan 8.270 nan 0.000 0.567 98 M N 2.162 121.784 119.600 0.037 0.000 2.146 98 M HA 0.232 4.702 4.480 -0.016 0.000 0.357 98 M C -0.559 175.777 176.300 0.061 0.000 1.261 98 M CA 0.065 55.404 55.300 0.064 0.000 1.106 98 M CB 0.715 33.376 32.600 0.101 0.000 1.612 98 M HN -0.126 nan 8.290 nan 0.000 0.470 99 K N 3.103 123.545 120.400 0.070 0.000 2.154 99 K HA 0.105 4.416 4.320 -0.016 0.000 0.264 99 K C 0.259 176.920 176.600 0.101 0.000 1.008 99 K CA -0.820 55.506 56.287 0.064 0.000 0.937 99 K CB 0.676 33.208 32.500 0.053 0.000 1.002 99 K HN 0.614 nan 8.250 nan 0.000 0.469 100 D N 1.661 122.110 120.400 0.081 0.000 2.123 100 D HA -0.209 4.422 4.640 -0.016 0.000 0.196 100 D C 1.566 177.961 176.300 0.158 0.000 0.992 100 D CA 1.454 55.523 54.000 0.114 0.000 0.833 100 D CB 0.098 40.938 40.800 0.066 0.000 0.954 100 D HN 0.662 nan 8.370 nan 0.000 0.455 101 E N 0.570 120.831 120.200 0.102 0.000 2.085 101 E HA -0.205 4.136 4.350 -0.016 0.000 0.194 101 E C 1.722 178.374 176.600 0.087 0.000 0.994 101 E CA 1.011 57.460 56.400 0.083 0.000 0.801 101 E CB 0.119 29.850 29.700 0.052 0.000 0.743 101 E HN 0.363 nan 8.360 nan 0.000 0.453 102 E N -0.024 120.237 120.200 0.101 0.000 2.106 102 E HA -0.186 4.155 4.350 -0.016 0.000 0.192 102 E C 1.837 178.508 176.600 0.119 0.000 0.984 102 E CA 0.925 57.380 56.400 0.092 0.000 0.806 102 E CB -0.371 29.385 29.700 0.094 0.000 0.750 102 E HN 0.522 nan 8.360 nan 0.000 0.458 103 W N 2.352 123.660 121.300 0.013 0.000 2.408 103 W HA -0.110 4.541 4.660 -0.015 0.000 0.311 103 W C 1.438 177.962 176.519 0.009 0.000 1.190 103 W CA 1.069 58.421 57.345 0.013 0.000 1.321 103 W CB -0.315 29.150 29.460 0.008 0.000 1.143 103 W HN 0.010 nan 8.180 nan 0.000 0.501 104 N N 1.181 119.973 118.700 0.153 0.000 2.149 104 N HA -0.185 4.546 4.740 -0.016 0.000 0.188 104 N C 1.108 176.578 175.510 -0.066 0.000 1.019 104 N CA 1.956 55.031 53.050 0.042 0.000 0.857 104 N CB -0.889 37.671 38.487 0.122 0.000 0.997 104 N HN 0.180 nan 8.380 nan 0.000 0.426 105 D N 0.889 121.267 120.400 -0.038 0.000 2.097 105 D HA -0.052 4.578 4.640 -0.016 0.000 0.197 105 D C 2.054 178.298 176.300 -0.092 0.000 0.984 105 D CA 0.402 54.374 54.000 -0.046 0.000 0.826 105 D CB -0.120 40.672 40.800 -0.014 0.000 0.973 105 D HN 0.123 nan 8.370 nan 0.000 0.460 106 I N 1.244 121.733 120.570 -0.134 0.000 2.179 106 I HA -0.210 3.950 4.170 -0.016 0.000 0.242 106 I C 2.338 178.305 176.117 -0.249 0.000 1.088 106 I CA 0.718 61.922 61.300 -0.160 0.000 1.357 106 I CB -0.768 37.129 38.000 -0.171 0.000 1.051 106 I HN 0.030 nan 8.210 nan 0.000 0.409 107 I N 0.672 121.005 120.570 -0.396 0.000 2.179 107 I HA -0.263 3.897 4.170 -0.016 0.000 0.242 107 I C 2.578 178.569 176.117 -0.211 0.000 1.088 107 I CA 1.437 62.507 61.300 -0.382 0.000 1.357 107 I CB -1.291 36.419 38.000 -0.482 0.000 1.051 107 I HN 0.234 nan 8.210 nan 0.000 0.409 108 E N 0.934 121.043 120.200 -0.152 0.000 2.047 108 E HA -0.155 4.186 4.350 -0.016 0.000 0.191 108 E C 2.148 178.699 176.600 -0.081 0.000 0.987 108 E CA 2.032 58.379 56.400 -0.089 0.000 0.799 108 E CB -0.146 29.522 29.700 -0.054 0.000 0.752 108 E HN 0.370 nan 8.360 nan 0.000 0.449 109 T N 0.425 114.931 114.554 -0.081 0.000 2.896 109 T HA -0.009 4.332 4.350 -0.016 0.000 0.263 109 T C 1.157 175.810 174.700 -0.077 0.000 1.050 109 T CA 1.244 63.306 62.100 -0.064 0.000 1.140 109 T CB -0.179 68.663 68.868 -0.043 0.000 0.877 109 T HN 0.121 nan 8.240 nan 0.000 0.457 110 N N 0.085 118.722 118.700 -0.104 0.000 2.356 110 N HA 0.225 4.956 4.740 -0.016 0.000 0.178 110 N C 1.181 176.597 175.510 -0.157 0.000 1.075 110 N CA 0.161 53.137 53.050 -0.124 0.000 0.889 110 N CB 0.236 38.636 38.487 -0.145 0.000 0.999 110 N HN 0.213 nan 8.380 nan 0.000 0.464 111 L N -0.777 120.346 121.223 -0.166 0.000 2.614 111 L HA 0.338 4.669 4.340 -0.016 0.000 0.185 111 L C 1.621 178.383 176.870 -0.181 0.000 1.098 111 L CA 0.993 55.725 54.840 -0.181 0.000 0.852 111 L CB -0.719 41.229 42.059 -0.184 0.000 1.213 111 L HN -0.173 nan 8.230 nan 0.000 0.491 112 S N 0.139 115.761 115.700 -0.129 0.000 2.419 112 S HA -0.172 4.289 4.470 -0.016 0.000 0.235 112 S C 1.990 176.572 174.600 -0.030 0.000 1.019 112 S CA 1.404 59.571 58.200 -0.054 0.000 0.982 112 S CB -0.570 62.619 63.200 -0.018 0.000 0.789 112 S HN 0.742 nan 8.310 nan 0.000 0.490 113 S N 1.429 117.079 115.700 -0.083 0.000 2.382 113 S HA -0.065 4.396 4.470 -0.016 0.000 0.228 113 S C 1.853 176.370 174.600 -0.139 0.000 1.027 113 S CA 1.113 59.258 58.200 -0.091 0.000 0.991 113 S CB -0.748 62.403 63.200 -0.082 0.000 0.823 113 S HN 0.324 nan 8.310 nan 0.000 0.469 114 V N 1.512 121.309 119.914 -0.195 0.000 2.343 114 V HA -0.098 4.012 4.120 -0.016 0.000 0.247 114 V C 2.158 178.017 176.094 -0.393 0.000 1.051 114 V CA 1.991 64.134 62.300 -0.261 0.000 1.036 114 V CB -1.181 30.453 31.823 -0.316 0.000 0.654 114 V HN 0.574 nan 8.190 nan 0.000 0.451 115 F N 1.696 121.240 119.950 -0.677 0.000 2.075 115 F HA -0.155 4.362 4.527 -0.016 0.000 0.297 115 F C 2.567 178.266 175.800 -0.168 0.000 1.113 115 F CA 1.738 59.392 58.000 -0.576 0.000 1.218 115 F CB -0.499 38.241 39.000 -0.432 0.000 0.984 115 F HN -0.063 nan 8.300 nan 0.000 0.472 116 R N 0.363 120.544 120.500 -0.531 0.000 2.083 116 R HA -0.150 4.180 4.340 -0.016 0.000 0.237 116 R C 2.404 178.497 176.300 -0.344 0.000 1.137 116 R CA 2.002 57.778 56.100 -0.541 0.000 0.951 116 R CB -0.829 29.335 30.300 -0.227 0.000 0.851 116 R HN 0.388 nan 8.270 nan 0.000 0.434 117 L N 0.074 121.168 121.223 -0.214 0.000 2.109 117 L HA -0.118 4.213 4.340 -0.016 0.000 0.207 117 L C 2.398 179.206 176.870 -0.104 0.000 1.086 117 L CA 0.994 55.753 54.840 -0.135 0.000 0.760 117 L CB -0.201 41.802 42.059 -0.093 0.000 0.910 117 L HN 0.162 nan 8.230 nan 0.000 0.437 118 S N -0.218 115.438 115.700 -0.074 0.000 2.356 118 S HA -0.237 4.223 4.470 -0.016 0.000 0.223 118 S C 1.921 176.511 174.600 -0.016 0.000 1.032 118 S CA 1.477 59.693 58.200 0.027 0.000 1.005 118 S CB -0.184 63.156 63.200 0.234 0.000 0.867 118 S HN 0.328 nan 8.310 nan 0.000 0.449 119 K N 1.559 121.891 120.400 -0.112 0.000 2.103 119 K HA -0.081 4.230 4.320 -0.016 0.000 0.207 119 K C 2.146 178.677 176.600 -0.115 0.000 1.048 119 K CA 1.260 57.461 56.287 -0.143 0.000 0.930 119 K CB -0.357 31.914 32.500 -0.382 0.000 0.716 119 K HN 0.296 nan 8.250 nan 0.000 0.444 120 A N 0.818 123.556 122.820 -0.137 0.000 1.972 120 A HA -0.091 4.220 4.320 -0.016 0.000 0.219 120 A C 2.048 179.601 177.584 -0.051 0.000 1.169 120 A CA 1.689 53.671 52.037 -0.091 0.000 0.635 120 A CB -0.421 18.521 19.000 -0.097 0.000 0.810 120 A HN 0.324 nan 8.150 nan 0.000 0.446 121 V N -3.630 116.259 119.914 -0.042 0.000 3.650 121 V HA 0.127 4.237 4.120 -0.016 0.000 0.271 121 V C 1.923 178.011 176.094 -0.011 0.000 1.281 121 V CA 1.052 63.339 62.300 -0.021 0.000 1.120 121 V CB -0.637 31.175 31.823 -0.018 0.000 0.856 121 V HN 0.486 nan 8.190 nan 0.000 0.443 122 M N 1.096 120.688 119.600 -0.014 0.000 2.115 122 M HA -0.226 4.245 4.480 -0.016 0.000 0.258 122 M C 2.576 178.874 176.300 -0.003 0.000 1.071 122 M CA 2.478 57.774 55.300 -0.006 0.000 1.100 122 M CB -0.189 32.409 32.600 -0.003 0.000 1.292 122 M HN 0.280 nan 8.290 nan 0.000 0.415 123 R N -0.030 120.468 120.500 -0.003 0.000 2.133 123 R HA -0.226 4.105 4.340 -0.016 0.000 0.245 123 R C 2.248 178.552 176.300 0.007 0.000 1.137 123 R CA 2.042 58.143 56.100 0.002 0.000 0.947 123 R CB -0.964 29.337 30.300 0.001 0.000 0.865 123 R HN 0.599 nan 8.270 nan 0.000 0.437 124 A N 0.867 123.692 122.820 0.008 0.000 1.908 124 A HA -0.215 4.096 4.320 -0.016 0.000 0.218 124 A C 2.217 179.815 177.584 0.023 0.000 1.181 124 A CA 1.751 53.797 52.037 0.016 0.000 0.627 124 A CB -0.485 18.525 19.000 0.017 0.000 0.818 124 A HN 0.245 nan 8.150 nan 0.000 0.445 125 M N -1.391 118.222 119.600 0.021 0.000 2.086 125 M HA -0.149 4.322 4.480 -0.016 0.000 0.261 125 M C 2.320 178.635 176.300 0.024 0.000 1.067 125 M CA 1.392 56.708 55.300 0.028 0.000 1.116 125 M CB -0.429 32.178 32.600 0.011 0.000 1.348 125 M HN 0.312 nan 8.290 nan 0.000 0.407 126 M N 0.171 119.777 119.600 0.011 0.000 2.117 126 M HA -0.194 4.277 4.480 -0.016 0.000 0.262 126 M C 2.087 178.397 176.300 0.016 0.000 1.065 126 M CA 1.687 56.992 55.300 0.008 0.000 1.114 126 M CB -1.285 31.316 32.600 0.002 0.000 1.361 126 M HN 0.258 nan 8.290 nan 0.000 0.408 127 K N 0.746 121.156 120.400 0.017 0.000 2.063 127 K HA -0.161 4.150 4.320 -0.016 0.000 0.208 127 K C 1.674 178.290 176.600 0.025 0.000 1.048 127 K CA 1.360 57.658 56.287 0.018 0.000 0.928 127 K CB 0.077 32.587 32.500 0.016 0.000 0.713 127 K HN 0.269 nan 8.250 nan 0.000 0.442 128 K N 0.266 120.688 120.400 0.036 0.000 2.487 128 K HA 0.060 4.371 4.320 -0.016 0.000 0.192 128 K C -0.144 176.497 176.600 0.069 0.000 1.027 128 K CA 0.142 56.458 56.287 0.048 0.000 1.054 128 K CB 0.212 32.747 32.500 0.057 0.000 0.824 128 K HN 0.175 nan 8.250 nan 0.000 0.510 129 R N 1.004 121.539 120.500 0.059 0.000 3.525 129 R HA -0.189 4.141 4.340 -0.016 0.000 0.276 129 R C -0.495 175.876 176.300 0.118 0.000 1.116 129 R CA 0.686 56.822 56.100 0.062 0.000 0.745 129 R CB -2.075 28.256 30.300 0.052 0.000 1.185 129 R HN 0.397 nan 8.270 nan 0.000 0.454 130 H N -1.411 117.660 119.070 0.002 0.000 3.140 130 H HA 0.509 5.055 4.556 -0.017 0.000 0.336 130 H C -0.597 174.734 175.328 0.005 0.000 1.142 130 H CA 0.455 56.505 56.048 0.003 0.000 1.308 130 H CB 2.026 31.791 29.762 0.005 0.000 1.970 130 H HN 0.314 nan 8.280 nan 0.000 0.521 131 G N 3.074 111.674 108.800 -0.333 0.000 2.387 131 G HA2 0.419 4.370 3.960 -0.016 0.000 0.294 131 G HA3 0.419 4.370 3.960 -0.016 0.000 0.294 131 G C -1.927 172.870 174.900 -0.171 0.000 1.509 131 G CA -0.872 44.165 45.100 -0.104 0.000 0.806 131 G HN 0.436 nan 8.290 nan 0.000 0.546 132 R N -0.041 120.426 120.500 -0.055 0.000 2.533 132 R HA 0.529 4.860 4.340 -0.016 0.000 0.288 132 R C -1.247 175.039 176.300 -0.023 0.000 1.039 132 R CA -0.654 55.418 56.100 -0.046 0.000 0.909 132 R CB 1.968 32.269 30.300 0.001 0.000 1.195 132 R HN 0.511 nan 8.270 nan 0.000 0.438 133 I N 4.888 125.443 120.570 -0.026 0.000 2.447 133 I HA 0.481 4.641 4.170 -0.016 0.000 0.287 133 I C -0.341 175.773 176.117 -0.005 0.000 1.023 133 I CA -0.633 60.663 61.300 -0.006 0.000 1.083 133 I CB 1.806 39.813 38.000 0.013 0.000 1.245 133 I HN 0.393 nan 8.210 nan 0.000 0.434 134 I N 5.269 125.837 120.570 -0.004 0.000 2.466 134 I HA 0.372 4.532 4.170 -0.016 0.000 0.289 134 I C -0.456 175.659 176.117 -0.004 0.000 1.026 134 I CA -0.324 60.973 61.300 -0.006 0.000 1.078 134 I CB 2.376 40.370 38.000 -0.010 0.000 1.249 134 I HN 0.429 nan 8.210 nan 0.000 0.429 135 T N 6.084 120.637 114.554 -0.001 0.000 2.829 135 T HA 0.503 4.843 4.350 -0.016 0.000 0.280 135 T C -0.085 174.602 174.700 -0.023 0.000 0.999 135 T CA -0.475 61.620 62.100 -0.009 0.000 0.983 135 T CB 1.584 70.455 68.868 0.006 0.000 0.968 135 T HN 0.171 nan 8.240 nan 0.000 0.446 136 I N 3.717 124.271 120.570 -0.028 0.000 2.322 136 I HA 0.312 4.473 4.170 -0.016 0.000 0.292 136 I C 1.155 177.243 176.117 -0.048 0.000 1.060 136 I CA -0.023 61.260 61.300 -0.028 0.000 1.309 136 I CB 0.018 38.010 38.000 -0.014 0.000 1.415 136 I HN 0.782 nan 8.210 nan 0.000 0.492 137 G N 4.565 113.328 108.800 -0.062 0.000 2.975 137 G HA2 0.506 4.456 3.960 -0.016 0.000 0.159 137 G HA3 0.506 4.456 3.960 -0.016 0.000 0.159 137 G C -0.434 174.415 174.900 -0.085 0.000 1.525 137 G CA -0.155 44.887 45.100 -0.096 0.000 1.075 137 G HN 0.569 nan 8.290 nan 0.000 0.574 138 S N -3.162 112.487 115.700 -0.084 0.000 2.580 138 S HA 0.175 4.635 4.470 -0.016 0.000 0.281 138 S C 0.484 175.072 174.600 -0.021 0.000 1.129 138 S CA 0.232 58.411 58.200 -0.036 0.000 0.862 138 S CB 1.188 64.386 63.200 -0.004 0.000 1.090 138 S HN 1.109 nan 8.310 nan 0.000 0.451 139 V N 4.307 124.215 119.914 -0.011 0.000 2.469 139 V HA -0.067 4.043 4.120 -0.016 0.000 0.251 139 V C 1.929 177.952 176.094 -0.119 0.000 1.064 139 V CA 2.731 65.018 62.300 -0.022 0.000 1.066 139 V CB -0.486 31.288 31.823 -0.080 0.000 0.667 139 V HN 0.763 nan 8.190 nan 0.000 0.461 140 V N 0.961 120.820 119.914 -0.093 0.000 2.568 140 V HA -0.149 3.962 4.120 -0.016 0.000 0.253 140 V C 2.639 178.680 176.094 -0.088 0.000 1.072 140 V CA 1.901 64.156 62.300 -0.075 0.000 1.084 140 V CB -1.364 30.515 31.823 0.094 0.000 0.676 140 V HN 0.670 nan 8.190 nan 0.000 0.469 141 G N -0.806 107.936 108.800 -0.097 0.000 2.484 141 G HA2 -0.153 3.798 3.960 -0.016 0.000 0.218 141 G HA3 -0.153 3.798 3.960 -0.016 0.000 0.218 141 G C 1.614 176.486 174.900 -0.047 0.000 1.130 141 G CA 1.351 46.396 45.100 -0.091 0.000 0.784 141 G HN 0.503 nan 8.290 nan 0.000 0.543 142 T N 0.608 115.134 114.554 -0.046 0.000 3.033 142 T HA 0.064 4.404 4.350 -0.016 0.000 0.248 142 T C 2.292 176.904 174.700 -0.147 0.000 1.040 142 T CA 0.968 63.059 62.100 -0.015 0.000 1.133 142 T CB -0.005 68.924 68.868 0.102 0.000 0.895 142 T HN 0.434 nan 8.240 nan 0.000 0.465 143 M N 0.554 119.902 119.600 -0.420 0.000 2.492 143 M HA 0.461 4.931 4.480 -0.016 0.000 0.255 143 M C 0.993 177.132 176.300 -0.268 0.000 1.139 143 M CA 0.327 55.242 55.300 -0.642 0.000 1.096 143 M CB 0.193 31.897 32.600 -1.493 0.000 1.360 143 M HN 0.177 nan 8.290 nan 0.000 0.480 144 G N 2.472 111.170 108.800 -0.170 0.000 2.819 144 G HA2 -0.249 3.701 3.960 -0.016 0.000 0.682 144 G HA3 -0.249 3.701 3.960 -0.016 0.000 0.682 144 G C -1.290 173.573 174.900 -0.062 0.000 1.481 144 G CA -0.149 44.909 45.100 -0.070 0.000 0.904 144 G HN 0.775 nan 8.290 nan 0.000 0.563 145 N N -0.700 117.996 118.700 -0.006 0.000 2.452 145 N HA 0.592 5.323 4.740 -0.016 0.000 0.277 145 N C 0.277 175.806 175.510 0.032 0.000 1.078 145 N CA 0.760 53.815 53.050 0.007 0.000 0.947 145 N CB 1.380 39.871 38.487 0.006 0.000 1.655 145 N HN 1.432 nan 8.380 nan 0.000 0.490 146 G N 0.723 109.542 108.800 0.031 0.000 2.305 146 G HA2 0.402 4.353 3.960 -0.016 0.000 0.243 146 G HA3 0.402 4.353 3.960 -0.016 0.000 0.243 146 G C 1.079 176.002 174.900 0.039 0.000 1.288 146 G CA 0.506 45.628 45.100 0.036 0.000 0.901 146 G HN 1.416 nan 8.290 nan 0.000 0.516 147 G N 1.214 110.041 108.800 0.044 0.000 2.176 147 G HA2 -0.251 3.699 3.960 -0.016 0.000 0.253 147 G HA3 -0.251 3.699 3.960 -0.016 0.000 0.253 147 G C 0.598 175.529 174.900 0.051 0.000 0.979 147 G CA 0.610 45.735 45.100 0.042 0.000 0.641 147 G HN 0.841 nan 8.290 nan 0.000 0.530 148 Q N -0.751 119.090 119.800 0.069 0.000 2.139 148 Q HA 0.614 4.945 4.340 -0.016 0.000 0.301 148 Q C 1.809 177.893 176.000 0.140 0.000 0.874 148 Q CA 0.297 56.160 55.803 0.100 0.000 1.116 148 Q CB 0.948 29.744 28.738 0.096 0.000 1.278 148 Q HN 0.578 nan 8.270 nan 0.000 0.426 149 A N 1.688 124.596 122.820 0.146 0.000 1.978 149 A HA -0.253 4.058 4.320 -0.016 0.000 0.220 149 A C 1.906 179.643 177.584 0.256 0.000 1.170 149 A CA 2.125 54.275 52.037 0.189 0.000 0.636 149 A CB -0.305 18.813 19.000 0.197 0.000 0.810 149 A HN 0.568 nan 8.150 nan 0.000 0.448 150 N N -1.418 117.426 118.700 0.241 0.000 2.207 150 N HA -0.181 4.550 4.740 -0.016 0.000 0.182 150 N C 1.680 177.143 175.510 -0.079 0.000 1.020 150 N CA 1.766 54.832 53.050 0.027 0.000 0.858 150 N CB -0.929 37.593 38.487 0.057 0.000 0.991 150 N HN 0.494 nan 8.380 nan 0.000 0.427 151 Y N 1.266 121.513 120.300 -0.087 0.000 2.181 151 Y HA 0.080 4.620 4.550 -0.016 0.000 0.288 151 Y C 2.617 178.465 175.900 -0.086 0.000 1.146 151 Y CA 1.659 59.702 58.100 -0.096 0.000 1.164 151 Y CB -0.581 37.842 38.460 -0.062 0.000 0.982 151 Y HN 0.201 nan 8.280 nan 0.000 0.515 152 A N 0.174 123.003 122.820 0.015 0.000 1.930 152 A HA -0.066 4.245 4.320 -0.016 0.000 0.217 152 A C 2.415 179.946 177.584 -0.088 0.000 1.175 152 A CA 1.685 53.690 52.037 -0.054 0.000 0.627 152 A CB -1.392 17.623 19.000 0.025 0.000 0.815 152 A HN 0.553 nan 8.150 nan 0.000 0.443 153 A N -0.078 122.708 122.820 -0.056 0.000 1.902 153 A HA 0.172 4.483 4.320 -0.016 0.000 0.217 153 A C 2.502 179.999 177.584 -0.145 0.000 1.181 153 A CA 2.062 54.070 52.037 -0.049 0.000 0.623 153 A CB -0.986 18.024 19.000 0.017 0.000 0.818 153 A HN 1.004 nan 8.150 nan 0.000 0.443 154 A N -0.435 122.235 122.820 -0.250 0.000 1.898 154 A HA -0.109 4.201 4.320 -0.016 0.000 0.216 154 A C 2.069 179.508 177.584 -0.241 0.000 1.181 154 A CA 1.734 53.614 52.037 -0.262 0.000 0.620 154 A CB -0.322 18.493 19.000 -0.307 0.000 0.819 154 A HN 0.320 nan 8.150 nan 0.000 0.442 155 K N 0.011 120.218 120.400 -0.321 0.000 2.097 155 K HA 0.024 4.335 4.320 -0.016 0.000 0.205 155 K C 2.137 178.645 176.600 -0.154 0.000 1.050 155 K CA 1.320 57.431 56.287 -0.293 0.000 0.938 155 K CB -0.729 31.514 32.500 -0.428 0.000 0.718 155 K HN 0.460 nan 8.250 nan 0.000 0.442 156 A N 0.728 123.480 122.820 -0.115 0.000 1.930 156 A HA 0.037 4.347 4.320 -0.016 0.000 0.215 156 A C 2.445 180.014 177.584 -0.025 0.000 1.176 156 A CA 1.590 53.598 52.037 -0.048 0.000 0.632 156 A CB -0.846 18.139 19.000 -0.025 0.000 0.819 156 A HN 0.337 nan 8.150 nan 0.000 0.445 157 G N 0.840 109.616 108.800 -0.041 0.000 2.422 157 G HA2 -0.126 3.824 3.960 -0.016 0.000 0.218 157 G HA3 -0.126 3.824 3.960 -0.016 0.000 0.218 157 G C 1.426 176.342 174.900 0.027 0.000 1.146 157 G CA 1.281 46.375 45.100 -0.010 0.000 0.769 157 G HN 0.783 nan 8.290 nan 0.000 0.547 158 L N -1.013 120.205 121.223 -0.008 0.000 2.275 158 L HA 0.260 4.591 4.340 -0.016 0.000 0.215 158 L C 2.395 179.333 176.870 0.112 0.000 1.119 158 L CA 0.994 55.865 54.840 0.051 0.000 0.790 158 L CB -0.431 41.611 42.059 -0.029 0.000 0.919 158 L HN 0.146 nan 8.230 nan 0.000 0.443 159 I N 0.953 121.553 120.570 0.049 0.000 2.333 159 I HA -0.068 4.093 4.170 -0.016 0.000 0.246 159 I C 2.663 178.809 176.117 0.048 0.000 1.106 159 I CA 1.151 62.473 61.300 0.037 0.000 1.411 159 I CB -0.981 37.027 38.000 0.013 0.000 1.082 159 I HN 0.426 nan 8.210 nan 0.000 0.420 160 G N 0.907 109.741 108.800 0.057 0.000 2.440 160 G HA2 -0.321 3.630 3.960 -0.016 0.000 0.218 160 G HA3 -0.321 3.630 3.960 -0.016 0.000 0.218 160 G C 1.621 176.559 174.900 0.064 0.000 1.154 160 G CA 0.572 45.701 45.100 0.049 0.000 0.767 160 G HN 0.334 nan 8.290 nan 0.000 0.552 161 F N 2.126 122.066 119.950 -0.016 0.000 2.113 161 F HA -0.051 4.466 4.527 -0.016 0.000 0.297 161 F C 2.870 178.669 175.800 -0.002 0.000 1.103 161 F CA 1.856 59.853 58.000 -0.004 0.000 1.248 161 F CB -0.303 38.701 39.000 0.007 0.000 0.999 161 F HN 0.143 nan 8.300 nan 0.000 0.475 162 S N 0.407 116.122 115.700 0.026 0.000 2.382 162 S HA -0.196 4.265 4.470 -0.016 0.000 0.228 162 S C 1.893 176.401 174.600 -0.154 0.000 1.027 162 S CA 1.481 59.634 58.200 -0.078 0.000 0.991 162 S CB -0.326 62.900 63.200 0.043 0.000 0.823 162 S HN 0.388 nan 8.310 nan 0.000 0.469 163 K N 1.067 121.405 120.400 -0.104 0.000 2.057 163 K HA 0.003 4.314 4.320 -0.016 0.000 0.207 163 K C 2.452 178.970 176.600 -0.137 0.000 1.049 163 K CA 1.442 57.671 56.287 -0.097 0.000 0.931 163 K CB -0.217 32.249 32.500 -0.056 0.000 0.714 163 K HN 0.181 nan 8.250 nan 0.000 0.440 164 S N 1.390 116.982 115.700 -0.179 0.000 2.355 164 S HA -0.122 4.339 4.470 -0.016 0.000 0.222 164 S C 1.831 176.287 174.600 -0.241 0.000 1.031 164 S CA 0.922 59.009 58.200 -0.189 0.000 0.993 164 S CB -0.224 62.864 63.200 -0.188 0.000 0.859 164 S HN 0.166 nan 8.310 nan 0.000 0.453 165 L N 2.054 123.039 121.223 -0.397 0.000 2.093 165 L HA 0.059 4.390 4.340 -0.016 0.000 0.208 165 L C 2.341 179.089 176.870 -0.204 0.000 1.085 165 L CA 1.696 56.325 54.840 -0.351 0.000 0.755 165 L CB -1.064 40.678 42.059 -0.529 0.000 0.904 165 L HN 0.245 nan 8.230 nan 0.000 0.435 166 A N -0.373 122.337 122.820 -0.184 0.000 1.908 166 A HA -0.243 4.068 4.320 -0.016 0.000 0.218 166 A C 2.431 179.948 177.584 -0.113 0.000 1.181 166 A CA 1.913 53.872 52.037 -0.130 0.000 0.627 166 A CB -0.551 18.379 19.000 -0.116 0.000 0.818 166 A HN 0.513 nan 8.150 nan 0.000 0.445 167 R N -0.467 119.966 120.500 -0.112 0.000 2.092 167 R HA -0.097 4.234 4.340 -0.016 0.000 0.231 167 R C 2.012 178.266 176.300 -0.077 0.000 1.119 167 R CA 1.481 57.528 56.100 -0.089 0.000 0.970 167 R CB -0.246 30.006 30.300 -0.080 0.000 0.864 167 R HN 0.687 nan 8.270 nan 0.000 0.440 168 E N 0.113 120.261 120.200 -0.086 0.000 2.208 168 E HA -0.106 4.235 4.350 -0.016 0.000 0.193 168 E C 1.579 178.145 176.600 -0.057 0.000 0.988 168 E CA 1.420 57.781 56.400 -0.066 0.000 0.828 168 E CB 0.312 29.971 29.700 -0.069 0.000 0.763 168 E HN 0.280 nan 8.360 nan 0.000 0.478 169 V N -3.448 116.425 119.914 -0.068 0.000 3.477 169 V HA 0.425 4.536 4.120 -0.016 0.000 0.297 169 V C 1.796 177.853 176.094 -0.061 0.000 1.433 169 V CA 0.415 62.680 62.300 -0.058 0.000 1.052 169 V CB 0.494 32.282 31.823 -0.059 0.000 0.895 169 V HN 0.101 nan 8.190 nan 0.000 0.438 170 A N 2.325 125.103 122.820 -0.070 0.000 1.908 170 A HA -0.177 4.134 4.320 -0.016 0.000 0.218 170 A C 2.459 180.012 177.584 -0.051 0.000 1.181 170 A CA 2.521 54.514 52.037 -0.074 0.000 0.627 170 A CB -0.971 17.976 19.000 -0.089 0.000 0.818 170 A HN 1.103 nan 8.150 nan 0.000 0.445 171 S N -1.064 114.614 115.700 -0.037 0.000 2.547 171 S HA -0.034 4.426 4.470 -0.016 0.000 0.235 171 S C 1.366 175.959 174.600 -0.012 0.000 0.980 171 S CA 0.650 58.839 58.200 -0.018 0.000 0.941 171 S CB -0.212 62.980 63.200 -0.014 0.000 0.763 171 S HN 0.493 nan 8.310 nan 0.000 0.532 172 R N 0.707 121.195 120.500 -0.021 0.000 2.552 172 R HA 0.275 4.606 4.340 -0.016 0.000 0.314 172 R C 1.205 177.494 176.300 -0.018 0.000 1.041 172 R CA 0.425 56.517 56.100 -0.013 0.000 1.076 172 R CB -0.176 30.116 30.300 -0.013 0.000 1.290 172 R HN 0.580 nan 8.270 nan 0.000 0.563 173 G N 1.716 110.498 108.800 -0.030 0.000 2.160 173 G HA2 -0.270 3.681 3.960 -0.016 0.000 0.251 173 G HA3 -0.270 3.681 3.960 -0.016 0.000 0.251 173 G C 0.110 174.916 174.900 -0.156 0.000 1.008 173 G CA 0.127 45.193 45.100 -0.056 0.000 0.724 173 G HN 0.322 nan 8.290 nan 0.000 0.514 174 I N 1.199 121.693 120.570 -0.126 0.000 2.433 174 I HA 0.536 4.697 4.170 -0.016 0.000 0.292 174 I C 0.580 176.620 176.117 -0.129 0.000 1.001 174 I CA -0.446 60.764 61.300 -0.150 0.000 1.119 174 I CB 2.190 40.133 38.000 -0.095 0.000 1.289 174 I HN 0.234 nan 8.210 nan 0.000 0.438 175 T N 2.837 117.309 114.554 -0.137 0.000 2.888 175 T HA 0.752 5.092 4.350 -0.016 0.000 0.284 175 T C -0.644 174.006 174.700 -0.085 0.000 1.017 175 T CA -0.731 61.303 62.100 -0.110 0.000 1.022 175 T CB 1.925 70.726 68.868 -0.111 0.000 1.013 175 T HN 0.220 nan 8.240 nan 0.000 0.465 176 V N 3.855 123.723 119.914 -0.077 0.000 2.447 176 V HA 0.552 4.663 4.120 -0.016 0.000 0.292 176 V C -0.716 175.349 176.094 -0.047 0.000 1.021 176 V CA -0.850 61.417 62.300 -0.055 0.000 0.850 176 V CB 1.111 32.891 31.823 -0.071 0.000 1.005 176 V HN 0.948 nan 8.190 nan 0.000 0.426 177 N N 2.517 121.199 118.700 -0.030 0.000 2.629 177 N HA 0.774 5.504 4.740 -0.016 0.000 0.279 177 N C -1.416 174.083 175.510 -0.018 0.000 1.344 177 N CA -0.472 52.562 53.050 -0.027 0.000 0.789 177 N CB 2.711 41.182 38.487 -0.027 0.000 1.508 177 N HN 0.324 nan 8.380 nan 0.000 0.516 178 V N 0.881 120.776 119.914 -0.033 0.000 2.709 178 V HA 0.432 4.543 4.120 -0.016 0.000 0.308 178 V C -0.505 175.547 176.094 -0.070 0.000 1.062 178 V CA -0.766 61.506 62.300 -0.046 0.000 0.901 178 V CB 2.200 33.988 31.823 -0.057 0.000 1.003 178 V HN 0.340 nan 8.190 nan 0.000 0.425 179 V N 3.576 123.456 119.914 -0.056 0.000 2.357 179 V HA 0.715 4.826 4.120 -0.016 0.000 0.284 179 V C 0.370 176.421 176.094 -0.072 0.000 1.018 179 V CA -0.410 61.856 62.300 -0.055 0.000 0.841 179 V CB 1.635 33.453 31.823 -0.010 0.000 0.991 179 V HN 0.995 nan 8.190 nan 0.000 0.437 180 A N 7.948 130.698 122.820 -0.117 0.000 2.412 180 A HA 0.791 5.101 4.320 -0.016 0.000 0.334 180 A C -2.680 174.909 177.584 0.008 0.000 1.419 180 A CA -1.617 50.376 52.037 -0.073 0.000 0.930 180 A CB 0.393 19.317 19.000 -0.126 0.000 1.149 180 A HN 0.600 nan 8.150 nan 0.000 0.515 181 P HA 0.321 nan 4.420 nan 0.000 0.274 181 P C 0.844 178.148 177.300 0.007 0.000 1.231 181 P CA 0.152 63.266 63.100 0.025 0.000 0.790 181 P CB 1.299 33.013 31.700 0.023 0.000 0.951 182 G N 0.855 109.661 108.800 0.009 0.000 3.022 182 G HA2 0.298 4.249 3.960 -0.016 0.000 0.157 182 G HA3 0.298 4.249 3.960 -0.016 0.000 0.157 182 G C -0.820 174.016 174.900 -0.108 0.000 1.468 182 G CA -0.588 44.471 45.100 -0.069 0.000 1.058 182 G HN 0.354 nan 8.290 nan 0.000 0.581 183 F N 1.063 121.038 119.950 0.042 0.000 2.471 183 F HA 0.335 4.852 4.527 -0.017 0.000 0.365 183 F C 0.262 176.076 175.800 0.023 0.000 1.095 183 F CA -0.203 57.813 58.000 0.026 0.000 1.174 183 F CB 0.865 39.877 39.000 0.019 0.000 1.105 183 F HN -0.155 nan 8.300 nan 0.000 0.535 184 I N 3.030 123.714 120.570 0.188 0.000 2.377 184 I HA 0.152 4.313 4.170 -0.016 0.000 0.293 184 I C 0.090 176.266 176.117 0.098 0.000 0.987 184 I CA -0.982 60.386 61.300 0.114 0.000 1.185 184 I CB 1.395 39.437 38.000 0.070 0.000 1.341 184 I HN 0.463 nan 8.210 nan 0.000 0.455 185 E N 4.772 125.012 120.200 0.068 0.000 2.415 185 E HA 0.189 4.530 4.350 -0.016 0.000 0.260 185 E C -0.217 176.401 176.600 0.031 0.000 1.016 185 E CA 0.267 56.692 56.400 0.042 0.000 0.924 185 E CB 0.478 30.193 29.700 0.024 0.000 0.961 185 E HN 0.770 nan 8.360 nan 0.000 0.459 186 T N 0.651 115.220 114.554 0.026 0.000 2.804 186 T HA 0.293 4.634 4.350 -0.016 0.000 0.290 186 T C 0.434 175.138 174.700 0.008 0.000 1.099 186 T CA -0.787 61.323 62.100 0.016 0.000 1.011 186 T CB 1.016 69.896 68.868 0.020 0.000 1.291 186 T HN 0.258 nan 8.240 nan 0.000 0.523 187 D N 0.118 120.520 120.400 0.004 0.000 2.218 187 D HA -0.055 4.576 4.640 -0.016 0.000 0.204 187 D C 1.962 178.261 176.300 -0.001 0.000 0.976 187 D CA 1.241 55.241 54.000 -0.000 0.000 0.853 187 D CB -0.079 40.721 40.800 -0.001 0.000 0.939 187 D HN 0.500 nan 8.370 nan 0.000 0.481 188 M N 0.448 120.049 119.600 0.001 0.000 2.099 188 M HA -0.122 4.348 4.480 -0.016 0.000 0.262 188 M C 2.427 178.725 176.300 -0.003 0.000 1.067 188 M CA 1.634 56.933 55.300 -0.001 0.000 1.124 188 M CB -0.550 32.049 32.600 -0.001 0.000 1.353 188 M HN 0.065 nan 8.290 nan 0.000 0.410 189 T N -1.392 113.163 114.554 0.003 0.000 2.867 189 T HA -0.077 4.264 4.350 -0.016 0.000 0.268 189 T C 1.799 176.489 174.700 -0.017 0.000 1.057 189 T CA 0.798 62.894 62.100 -0.008 0.000 1.136 189 T CB -0.473 68.396 68.868 0.002 0.000 0.874 189 T HN 0.371 nan 8.240 nan 0.000 0.466 190 R N 1.356 121.849 120.500 -0.010 0.000 2.152 190 R HA 0.159 4.490 4.340 -0.016 0.000 0.232 190 R C 2.600 178.891 176.300 -0.014 0.000 1.117 190 R CA 1.158 57.251 56.100 -0.012 0.000 0.981 190 R CB -0.468 29.828 30.300 -0.008 0.000 0.870 190 R HN 0.545 nan 8.270 nan 0.000 0.451 191 A N 0.841 123.653 122.820 -0.013 0.000 2.218 191 A HA 0.142 4.453 4.320 -0.016 0.000 0.209 191 A C 0.934 178.508 177.584 -0.017 0.000 1.168 191 A CA -0.055 51.975 52.037 -0.013 0.000 0.804 191 A CB 0.012 19.006 19.000 -0.010 0.000 0.834 191 A HN 0.067 nan 8.150 nan 0.000 0.482 192 L N 1.205 122.414 121.223 -0.022 0.000 2.452 192 L HA 0.169 4.500 4.340 -0.016 0.000 0.267 192 L C 1.245 178.098 176.870 -0.028 0.000 1.188 192 L CA -0.324 54.499 54.840 -0.028 0.000 0.821 192 L CB 0.770 42.804 42.059 -0.041 0.000 1.102 192 L HN 0.429 nan 8.230 nan 0.000 0.470 193 S N -0.264 115.419 115.700 -0.027 0.000 2.608 193 S HA 0.054 4.514 4.470 -0.016 0.000 0.261 193 S C 0.566 175.148 174.600 -0.031 0.000 1.314 193 S CA -0.692 57.493 58.200 -0.025 0.000 0.992 193 S CB 0.980 64.167 63.200 -0.021 0.000 0.935 193 S HN 0.587 nan 8.310 nan 0.000 0.564 194 D N 0.737 121.121 120.400 -0.027 0.000 2.144 194 D HA -0.077 4.553 4.640 -0.016 0.000 0.199 194 D C 1.349 177.628 176.300 -0.034 0.000 0.984 194 D CA 1.221 55.203 54.000 -0.030 0.000 0.834 194 D CB -0.402 40.384 40.800 -0.023 0.000 0.955 194 D HN 0.591 nan 8.370 nan 0.000 0.465 195 D N 0.557 120.939 120.400 -0.029 0.000 2.117 195 D HA -0.128 4.503 4.640 -0.016 0.000 0.197 195 D C 2.104 178.380 176.300 -0.040 0.000 0.987 195 D CA 0.809 54.791 54.000 -0.030 0.000 0.829 195 D CB -0.134 40.653 40.800 -0.022 0.000 0.961 195 D HN 0.368 nan 8.370 nan 0.000 0.460 196 Q N 0.247 120.021 119.800 -0.044 0.000 2.046 196 Q HA -0.046 4.284 4.340 -0.016 0.000 0.200 196 Q C 2.342 178.288 176.000 -0.091 0.000 0.975 196 Q CA 0.864 56.632 55.803 -0.059 0.000 0.836 196 Q CB -0.008 28.700 28.738 -0.051 0.000 0.896 196 Q HN 0.215 nan 8.270 nan 0.000 0.428 197 R N 0.375 120.823 120.500 -0.087 0.000 2.105 197 R HA -0.134 4.197 4.340 -0.016 0.000 0.239 197 R C 2.285 178.517 176.300 -0.113 0.000 1.135 197 R CA 1.158 57.191 56.100 -0.112 0.000 0.967 197 R CB -0.417 29.835 30.300 -0.080 0.000 0.861 197 R HN 0.219 nan 8.270 nan 0.000 0.442 198 A N 0.757 123.530 122.820 -0.078 0.000 1.933 198 A HA -0.099 4.212 4.320 -0.016 0.000 0.218 198 A C 2.392 179.931 177.584 -0.075 0.000 1.175 198 A CA 1.769 53.768 52.037 -0.064 0.000 0.628 198 A CB -1.099 17.876 19.000 -0.043 0.000 0.814 198 A HN 0.476 nan 8.150 nan 0.000 0.444 199 G N 0.031 108.782 108.800 -0.083 0.000 2.418 199 G HA2 -0.195 3.755 3.960 -0.016 0.000 0.217 199 G HA3 -0.195 3.755 3.960 -0.016 0.000 0.217 199 G C 1.527 176.350 174.900 -0.130 0.000 1.158 199 G CA 1.173 46.225 45.100 -0.080 0.000 0.771 199 G HN 0.493 nan 8.290 nan 0.000 0.545 200 I N 0.260 120.685 120.570 -0.242 0.000 2.163 200 I HA -0.091 4.070 4.170 -0.016 0.000 0.240 200 I C 2.723 178.666 176.117 -0.290 0.000 1.081 200 I CA 0.617 61.631 61.300 -0.476 0.000 1.353 200 I CB -0.318 37.220 38.000 -0.770 0.000 1.054 200 I HN 0.100 nan 8.210 nan 0.000 0.407 201 L N 0.836 121.946 121.223 -0.188 0.000 2.081 201 L HA -0.247 4.083 4.340 -0.016 0.000 0.212 201 L C 2.775 179.623 176.870 -0.037 0.000 1.080 201 L CA 1.366 56.153 54.840 -0.089 0.000 0.754 201 L CB -0.769 41.251 42.059 -0.066 0.000 0.893 201 L HN 0.279 nan 8.230 nan 0.000 0.433 202 A N -0.634 122.164 122.820 -0.037 0.000 2.125 202 A HA -0.219 4.091 4.320 -0.016 0.000 0.219 202 A C 2.124 179.724 177.584 0.025 0.000 1.156 202 A CA 1.403 53.437 52.037 -0.005 0.000 0.671 202 A CB -0.334 18.662 19.000 -0.008 0.000 0.794 202 A HN 0.567 nan 8.150 nan 0.000 0.459 203 Q N -0.776 119.048 119.800 0.041 0.000 2.408 203 Q HA 0.138 4.469 4.340 -0.016 0.000 0.205 203 Q C -0.525 175.554 176.000 0.132 0.000 0.919 203 Q CA 0.184 56.053 55.803 0.110 0.000 0.932 203 Q CB 0.488 29.345 28.738 0.197 0.000 1.058 203 Q HN 0.418 nan 8.270 nan 0.000 0.517 204 V N 2.107 122.081 119.914 0.100 0.000 2.311 204 V HA 0.132 4.243 4.120 -0.016 0.000 0.275 204 V C -1.887 174.245 176.094 0.064 0.000 1.022 204 V CA -1.371 60.992 62.300 0.105 0.000 0.830 204 V CB 1.151 33.043 31.823 0.115 0.000 1.012 204 V HN -0.028 nan 8.190 nan 0.000 0.452 205 P HA -0.216 nan 4.420 nan 0.000 0.216 205 P C 1.708 179.027 177.300 0.032 0.000 1.150 205 P CA 1.854 64.977 63.100 0.037 0.000 0.843 205 P CB 0.291 32.010 31.700 0.032 0.000 0.787 206 A N -0.792 122.052 122.820 0.039 0.000 2.032 206 A HA 0.054 4.364 4.320 -0.016 0.000 0.221 206 A C 1.877 179.476 177.584 0.026 0.000 1.165 206 A CA 1.774 53.830 52.037 0.033 0.000 0.645 206 A CB -1.637 17.388 19.000 0.042 0.000 0.807 206 A HN 0.303 nan 8.150 nan 0.000 0.453 207 G N -1.240 107.576 108.800 0.027 0.000 2.136 207 G HA2 -0.261 3.690 3.960 -0.016 0.000 0.242 207 G HA3 -0.261 3.690 3.960 -0.016 0.000 0.242 207 G C 0.130 175.036 174.900 0.010 0.000 0.989 207 G CA 0.777 45.886 45.100 0.014 0.000 0.682 207 G HN 1.415 nan 8.290 nan 0.000 0.522 208 R N -1.970 118.541 120.500 0.019 0.000 2.733 208 R HA 0.768 5.099 4.340 -0.016 0.000 0.272 208 R C -1.089 175.231 176.300 0.034 0.000 1.029 208 R CA -1.218 54.891 56.100 0.015 0.000 0.888 208 R CB 0.622 30.932 30.300 0.016 0.000 1.251 208 R HN 0.124 nan 8.270 nan 0.000 0.464 209 L N 0.681 121.922 121.223 0.030 0.000 2.439 209 L HA 0.537 4.867 4.340 -0.016 0.000 0.259 209 L C 0.992 177.902 176.870 0.067 0.000 1.129 209 L CA 0.390 55.269 54.840 0.065 0.000 0.803 209 L CB 1.309 43.396 42.059 0.047 0.000 1.161 209 L HN 0.884 nan 8.230 nan 0.000 0.462 210 G N -0.646 108.207 108.800 0.090 0.000 2.504 210 G HA2 0.537 4.488 3.960 -0.016 0.000 0.288 210 G HA3 0.537 4.488 3.960 -0.016 0.000 0.288 210 G C -0.346 174.584 174.900 0.051 0.000 1.182 210 G CA -0.246 44.894 45.100 0.067 0.000 0.894 210 G HN 0.801 nan 8.290 nan 0.000 0.521 211 G N -1.302 107.519 108.800 0.036 0.000 2.389 211 G HA2 0.551 4.502 3.960 -0.016 0.000 0.328 211 G HA3 0.551 4.502 3.960 -0.016 0.000 0.328 211 G C 0.984 175.897 174.900 0.021 0.000 1.133 211 G CA 0.462 45.577 45.100 0.024 0.000 0.891 211 G HN 0.963 nan 8.290 nan 0.000 0.485 212 A N 0.852 123.680 122.820 0.013 0.000 1.917 212 A HA -0.170 4.140 4.320 -0.016 0.000 0.219 212 A C 2.207 179.793 177.584 0.003 0.000 1.182 212 A CA 2.309 54.350 52.037 0.007 0.000 0.633 212 A CB -0.465 18.532 19.000 -0.006 0.000 0.819 212 A HN 0.628 nan 8.150 nan 0.000 0.448 213 Q N 0.147 119.947 119.800 -0.000 0.000 2.226 213 Q HA -0.159 4.171 4.340 -0.016 0.000 0.204 213 Q C 1.734 177.741 176.000 0.013 0.000 0.975 213 Q CA 2.071 57.874 55.803 0.000 0.000 0.866 213 Q CB -0.379 28.357 28.738 -0.003 0.000 0.915 213 Q HN 0.778 nan 8.270 nan 0.000 0.440 214 E N -0.547 119.663 120.200 0.017 0.000 2.106 214 E HA -0.139 4.201 4.350 -0.016 0.000 0.192 214 E C 1.631 178.249 176.600 0.029 0.000 0.984 214 E CA 0.893 57.307 56.400 0.023 0.000 0.806 214 E CB -0.007 29.709 29.700 0.025 0.000 0.750 214 E HN 0.375 nan 8.360 nan 0.000 0.458 215 I N 1.104 121.690 120.570 0.027 0.000 2.286 215 I HA -0.151 4.009 4.170 -0.016 0.000 0.245 215 I C 2.490 178.624 176.117 0.029 0.000 1.104 215 I CA 0.878 62.195 61.300 0.028 0.000 1.397 215 I CB -1.401 36.612 38.000 0.022 0.000 1.072 215 I HN -0.011 nan 8.210 nan 0.000 0.417 216 A N 1.315 124.147 122.820 0.020 0.000 1.933 216 A HA -0.211 4.100 4.320 -0.016 0.000 0.218 216 A C 2.075 179.683 177.584 0.041 0.000 1.175 216 A CA 1.744 53.791 52.037 0.016 0.000 0.628 216 A CB -0.666 18.334 19.000 0.000 0.000 0.814 216 A HN 0.420 nan 8.150 nan 0.000 0.444 217 N N 0.506 119.237 118.700 0.051 0.000 2.120 217 N HA -0.098 4.633 4.740 -0.016 0.000 0.188 217 N C 1.873 177.457 175.510 0.123 0.000 1.024 217 N CA 1.557 54.655 53.050 0.079 0.000 0.852 217 N CB -0.585 37.935 38.487 0.055 0.000 1.003 217 N HN 0.480 nan 8.380 nan 0.000 0.424 218 A N 0.769 123.650 122.820 0.102 0.000 1.898 218 A HA -0.049 4.262 4.320 -0.016 0.000 0.216 218 A C 2.521 180.210 177.584 0.174 0.000 1.181 218 A CA 1.130 53.253 52.037 0.144 0.000 0.620 218 A CB -0.718 18.336 19.000 0.090 0.000 0.819 218 A HN 0.094 nan 8.150 nan 0.000 0.442 219 V N -0.074 119.901 119.914 0.102 0.000 2.295 219 V HA -0.254 3.857 4.120 -0.016 0.000 0.246 219 V C 3.060 179.209 176.094 0.091 0.000 1.049 219 V CA 1.958 64.300 62.300 0.069 0.000 1.024 219 V CB -1.218 30.615 31.823 0.018 0.000 0.648 219 V HN 0.607 nan 8.190 nan 0.000 0.447 220 A N -0.483 122.405 122.820 0.114 0.000 1.933 220 A HA -0.239 4.071 4.320 -0.016 0.000 0.218 220 A C 2.098 179.886 177.584 0.339 0.000 1.175 220 A CA 2.013 54.161 52.037 0.185 0.000 0.628 220 A CB -0.680 18.428 19.000 0.181 0.000 0.814 220 A HN 0.545 nan 8.150 nan 0.000 0.444 221 F N 0.722 120.760 119.950 0.147 0.000 2.075 221 F HA -0.122 4.410 4.527 0.009 0.000 0.297 221 F C 1.862 177.734 175.800 0.119 0.000 1.113 221 F CA 1.722 59.795 58.000 0.121 0.000 1.218 221 F CB -0.472 38.571 39.000 0.073 0.000 0.984 221 F HN 0.132 nan 8.300 nan 0.000 0.472 222 L N 0.056 121.224 121.223 -0.093 0.000 2.131 222 L HA -0.171 4.159 4.340 -0.016 0.000 0.210 222 L C 2.662 179.469 176.870 -0.105 0.000 1.092 222 L CA 1.102 55.823 54.840 -0.199 0.000 0.759 222 L CB -1.157 40.891 42.059 -0.018 0.000 0.903 222 L HN 0.294 nan 8.230 nan 0.000 0.435 223 A N -0.353 122.498 122.820 0.052 0.000 2.119 223 A HA -0.034 4.277 4.320 -0.016 0.000 0.216 223 A C 1.572 179.360 177.584 0.340 0.000 1.152 223 A CA 0.794 52.940 52.037 0.181 0.000 0.708 223 A CB -0.362 18.730 19.000 0.154 0.000 0.805 223 A HN 0.477 nan 8.150 nan 0.000 0.460 224 S N -0.347 115.458 115.700 0.175 0.000 2.634 224 S HA 0.166 4.627 4.470 -0.016 0.000 0.261 224 S C 0.252 174.773 174.600 -0.132 0.000 1.271 224 S CA -0.036 58.085 58.200 -0.130 0.000 0.985 224 S CB 0.516 63.581 63.200 -0.225 0.000 0.968 224 S HN 0.290 nan 8.310 nan 0.000 0.568 225 D N 0.355 120.663 120.400 -0.153 0.000 2.371 225 D HA 0.004 4.634 4.640 -0.016 0.000 0.221 225 D C 1.233 177.485 176.300 -0.080 0.000 0.986 225 D CA 0.685 54.649 54.000 -0.060 0.000 0.899 225 D CB -0.117 40.649 40.800 -0.057 0.000 0.902 225 D HN 0.716 nan 8.370 nan 0.000 0.530 226 E N 0.072 120.192 120.200 -0.133 0.000 2.482 226 E HA 0.069 4.409 4.350 -0.016 0.000 0.196 226 E C 0.890 177.377 176.600 -0.188 0.000 1.047 226 E CA 0.091 56.437 56.400 -0.090 0.000 0.869 226 E CB 0.356 30.073 29.700 0.028 0.000 0.836 226 E HN 0.074 nan 8.360 nan 0.000 0.520 227 A N 0.374 122.998 122.820 -0.327 0.000 2.749 227 A HA 0.512 4.823 4.320 -0.016 0.000 0.299 227 A C 1.388 178.894 177.584 -0.130 0.000 1.105 227 A CA 0.045 51.882 52.037 -0.334 0.000 0.987 227 A CB 0.200 18.792 19.000 -0.681 0.000 1.180 227 A HN 0.181 nan 8.150 nan 0.000 0.528 228 A N -1.117 121.677 122.820 -0.044 0.000 2.119 228 A HA -0.002 4.308 4.320 -0.016 0.000 0.217 228 A C 1.380 179.016 177.584 0.087 0.000 1.153 228 A CA 1.129 53.168 52.037 0.004 0.000 0.692 228 A CB -0.423 18.598 19.000 0.035 0.000 0.799 228 A HN 0.624 nan 8.150 nan 0.000 0.458 229 Y N -0.303 119.969 120.300 -0.047 0.000 2.524 229 Y HA 0.441 4.980 4.550 -0.018 0.000 0.266 229 Y C 0.002 175.890 175.900 -0.020 0.000 1.180 229 Y CA -1.054 57.030 58.100 -0.026 0.000 1.244 229 Y CB 0.077 38.533 38.460 -0.007 0.000 1.125 229 Y HN 0.129 nan 8.280 nan 0.000 0.524 230 I N 0.543 121.108 120.570 -0.008 0.000 2.330 230 I HA 0.329 4.490 4.170 -0.016 0.000 0.289 230 I C -0.075 175.991 176.117 -0.086 0.000 1.001 230 I CA -0.290 60.986 61.300 -0.040 0.000 1.193 230 I CB 1.561 39.565 38.000 0.006 0.000 1.345 230 I HN -0.120 nan 8.210 nan 0.000 0.461 231 T N 3.387 117.876 114.554 -0.109 0.000 2.942 231 T HA 0.508 4.849 4.350 -0.016 0.000 0.327 231 T C 0.351 174.996 174.700 -0.093 0.000 1.360 231 T CA 0.297 62.335 62.100 -0.104 0.000 1.055 231 T CB 1.456 70.247 68.868 -0.129 0.000 1.261 231 T HN 0.953 nan 8.240 nan 0.000 0.485 232 G N 2.454 111.207 108.800 -0.077 0.000 2.168 232 G HA2 -0.188 3.762 3.960 -0.016 0.000 0.257 232 G HA3 -0.188 3.762 3.960 -0.016 0.000 0.257 232 G C -0.111 174.761 174.900 -0.046 0.000 0.997 232 G CA 0.954 46.014 45.100 -0.067 0.000 0.708 232 G HN 0.913 nan 8.290 nan 0.000 0.520 233 E N 0.151 120.326 120.200 -0.040 0.000 2.212 233 E HA 0.731 5.072 4.350 -0.016 0.000 0.270 233 E C -0.149 176.430 176.600 -0.035 0.000 0.956 233 E CA -0.370 56.016 56.400 -0.024 0.000 0.825 233 E CB 1.141 30.836 29.700 -0.008 0.000 1.167 233 E HN 0.038 nan 8.360 nan 0.000 0.400 234 T N 4.116 118.641 114.554 -0.048 0.000 2.791 234 T HA 0.357 4.698 4.350 -0.016 0.000 0.288 234 T C -1.096 173.490 174.700 -0.190 0.000 0.999 234 T CA -0.563 61.450 62.100 -0.145 0.000 0.952 234 T CB 0.398 69.149 68.868 -0.195 0.000 0.938 234 T HN 0.407 nan 8.240 nan 0.000 0.444 235 L N 5.214 126.337 121.223 -0.167 0.000 2.259 235 L HA 0.433 4.763 4.340 -0.016 0.000 0.288 235 L C -0.586 176.189 176.870 -0.157 0.000 1.051 235 L CA -0.415 54.374 54.840 -0.084 0.000 0.824 235 L CB -0.233 41.837 42.059 0.017 0.000 1.206 235 L HN 0.624 nan 8.230 nan 0.000 0.429 236 H N 3.494 122.590 119.070 0.044 0.000 2.690 236 H HA 0.466 5.011 4.556 -0.018 0.000 0.314 236 H C -0.419 174.932 175.328 0.039 0.000 1.069 236 H CA -0.151 55.922 56.048 0.042 0.000 1.436 236 H CB 1.119 30.915 29.762 0.055 0.000 1.462 236 H HN 0.387 nan 8.280 nan 0.000 0.511 237 V N 4.000 123.991 119.914 0.130 0.000 2.313 237 V HA 0.103 4.214 4.120 -0.016 0.000 0.262 237 V C -0.093 176.056 176.094 0.092 0.000 1.011 237 V CA -0.698 61.655 62.300 0.089 0.000 0.858 237 V CB 0.019 31.876 31.823 0.057 0.000 1.104 237 V HN 0.912 nan 8.190 nan 0.000 0.456 238 N N 1.117 119.881 118.700 0.105 0.000 2.240 238 N HA 0.252 4.983 4.740 -0.016 0.000 0.240 238 N C 1.160 176.731 175.510 0.101 0.000 1.277 238 N CA 0.251 53.361 53.050 0.099 0.000 0.873 238 N CB 0.984 39.533 38.487 0.103 0.000 1.222 238 N HN 0.579 nan 8.380 nan 0.000 0.507 239 G N -0.310 108.540 108.800 0.083 0.000 2.203 239 G HA2 -0.062 3.889 3.960 -0.016 0.000 0.263 239 G HA3 -0.062 3.889 3.960 -0.016 0.000 0.263 239 G C 0.985 175.927 174.900 0.069 0.000 1.012 239 G CA 0.600 45.743 45.100 0.073 0.000 0.749 239 G HN 1.506 nan 8.290 nan 0.000 0.512 240 G N -1.221 107.620 108.800 0.068 0.000 2.175 240 G HA2 -0.279 3.672 3.960 -0.016 0.000 0.244 240 G HA3 -0.279 3.672 3.960 -0.016 0.000 0.244 240 G C 1.124 176.069 174.900 0.075 0.000 0.982 240 G CA 1.421 46.552 45.100 0.053 0.000 0.641 240 G HN 1.466 nan 8.290 nan 0.000 0.527 241 M N -1.379 118.289 119.600 0.114 0.000 2.106 241 M HA 0.093 4.564 4.480 -0.016 0.000 0.259 241 M C 0.804 177.234 176.300 0.217 0.000 1.068 241 M CA 1.688 57.083 55.300 0.158 0.000 1.100 241 M CB -0.004 32.693 32.600 0.162 0.000 1.351 241 M HN 0.377 nan 8.290 nan 0.000 0.404 242 Y N -0.367 119.920 120.300 -0.021 0.000 2.534 242 Y HA 0.549 5.089 4.550 -0.016 0.000 0.345 242 Y C -1.344 174.493 175.900 -0.105 0.000 1.031 242 Y CA -1.332 56.730 58.100 -0.064 0.000 1.022 242 Y CB 1.618 40.021 38.460 -0.095 0.000 1.292 242 Y HN 0.020 nan 8.280 nan 0.000 0.459 243 M N 6.527 125.923 119.600 -0.339 0.000 2.204 243 M HA 0.617 5.088 4.480 -0.016 0.000 0.293 243 M C -1.254 174.870 176.300 -0.294 0.000 0.994 243 M CA -0.896 54.258 55.300 -0.243 0.000 0.925 243 M CB 1.654 34.155 32.600 -0.165 0.000 1.577 243 M HN 0.417 nan 8.290 nan 0.000 0.439 244 V N 0.000 119.789 119.914 -0.208 0.000 2.409 244 V HA 0.000 4.111 4.120 -0.016 0.000 0.244 244 V CA 0.000 62.220 62.300 -0.134 0.000 1.235 244 V CB 0.000 31.764 31.823 -0.099 0.000 1.184 244 V HN 0.000 nan 8.190 nan 0.000 0.556