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 1xnh_1_A DATA FIRST_RESID 5 DATA SEQUENCE YQKLIVYLCD FLEKEVQKRG FKKVVYGLSG GLDSAVVGVL CQKVFKENAH DATA SEQUENCE ALLMPSSVSM PENKTDALNL CEKFSIPYTE YSIAPYDAIF SSHFKDASLT DATA SEQUENCE RKGNFCARLR MAFLYDYSLK SDSLVIGTSN KSERMLGYGT LFGDLACAIN DATA SEQUENCE PIGELFKTEV YELARRLNIP KKILNKPPSA DLFVGQSDEK DLGYPYSVID DATA SEQUENCE PLLKDIEALF QTKPIDTETL AQLGYDEILV KNITSRIQKN AFKLELPAIA DATA SEQUENCE K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.896 175.900 -0.007 0.000 1.272 5 Y CA 0.000 58.093 58.100 -0.012 0.000 1.940 5 Y CB 0.000 38.448 38.460 -0.020 0.000 1.050 6 Q N 1.022 120.901 119.800 0.132 0.000 2.170 6 Q HA -0.175 4.164 4.340 -0.002 0.000 0.203 6 Q C 1.761 177.792 176.000 0.052 0.000 0.976 6 Q CA 1.529 57.379 55.803 0.078 0.000 0.858 6 Q CB 0.069 28.839 28.738 0.055 0.000 0.907 6 Q HN 0.259 nan 8.270 nan 0.000 0.433 7 K N 0.725 121.143 120.400 0.030 0.000 2.155 7 K HA -0.079 4.240 4.320 -0.002 0.000 0.203 7 K C 1.866 178.485 176.600 0.032 0.000 1.052 7 K CA 0.271 56.568 56.287 0.016 0.000 0.948 7 K CB -0.321 32.168 32.500 -0.018 0.000 0.728 7 K HN 0.095 nan 8.250 nan 0.000 0.448 8 L N 0.640 121.871 121.223 0.014 0.000 2.027 8 L HA -0.043 4.296 4.340 -0.002 0.000 0.206 8 L C 1.775 178.714 176.870 0.115 0.000 1.074 8 L CA 1.636 56.498 54.840 0.036 0.000 0.745 8 L CB -0.492 41.551 42.059 -0.027 0.000 0.898 8 L HN 0.204 nan 8.230 nan 0.000 0.433 9 I N -1.068 119.556 120.570 0.090 0.000 2.091 9 I HA -0.349 3.820 4.170 -0.002 0.000 0.239 9 I C 2.387 178.540 176.117 0.059 0.000 1.061 9 I CA 1.753 63.092 61.300 0.065 0.000 1.317 9 I CB -0.537 37.490 38.000 0.044 0.000 1.031 9 I HN 0.111 nan 8.210 nan 0.000 0.401 10 V N 0.249 120.199 119.914 0.061 0.000 2.439 10 V HA -0.346 3.773 4.120 -0.002 0.000 0.253 10 V C 2.221 178.367 176.094 0.086 0.000 1.074 10 V CA 2.242 64.574 62.300 0.054 0.000 1.076 10 V CB -1.018 30.837 31.823 0.054 0.000 0.664 10 V HN 0.450 nan 8.190 nan 0.000 0.461 11 Y N 0.427 120.725 120.300 -0.002 0.000 2.153 11 Y HA -0.133 4.416 4.550 -0.002 0.000 0.289 11 Y C 2.242 178.171 175.900 0.047 0.000 1.127 11 Y CA 1.516 59.620 58.100 0.008 0.000 1.131 11 Y CB -0.302 38.143 38.460 -0.024 0.000 0.995 11 Y HN 0.114 nan 8.280 nan 0.000 0.505 12 L N -1.089 120.106 121.223 -0.046 0.000 2.079 12 L HA -0.307 4.032 4.340 -0.002 0.000 0.210 12 L C 2.611 179.457 176.870 -0.040 0.000 1.081 12 L CA 1.406 56.198 54.840 -0.081 0.000 0.752 12 L CB -1.129 40.940 42.059 0.016 0.000 0.896 12 L HN 0.393 nan 8.230 nan 0.000 0.433 13 C N -0.312 118.957 119.300 -0.052 0.000 2.436 13 C HA -0.192 4.267 4.460 -0.002 0.000 0.277 13 C C 2.616 177.543 174.990 -0.106 0.000 1.241 13 C CA 0.724 59.691 59.018 -0.084 0.000 1.721 13 C CB -0.679 27.010 27.740 -0.084 0.000 2.043 13 C HN 0.556 nan 8.230 nan 0.000 0.472 14 D N -0.550 119.793 120.400 -0.095 0.000 2.149 14 D HA -0.162 4.477 4.640 -0.002 0.000 0.198 14 D C 1.860 178.094 176.300 -0.110 0.000 0.990 14 D CA 1.252 55.196 54.000 -0.095 0.000 0.839 14 D CB -0.222 40.544 40.800 -0.057 0.000 0.948 14 D HN 0.501 nan 8.370 nan 0.000 0.460 15 F N 1.482 121.249 119.950 -0.305 0.000 2.134 15 F HA -0.142 4.384 4.527 -0.002 0.000 0.299 15 F C 2.166 177.881 175.800 -0.143 0.000 1.097 15 F CA 1.016 58.840 58.000 -0.293 0.000 1.264 15 F CB -0.436 38.284 39.000 -0.466 0.000 1.001 15 F HN -0.101 nan 8.300 nan 0.000 0.479 16 L N 0.055 121.172 121.223 -0.178 0.000 1.994 16 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 16 L C 2.609 179.435 176.870 -0.074 0.000 1.071 16 L CA 1.956 56.713 54.840 -0.139 0.000 0.745 16 L CB -0.846 41.215 42.059 0.003 0.000 0.892 16 L HN 0.189 nan 8.230 nan 0.000 0.431 17 E N 0.258 120.381 120.200 -0.129 0.000 2.118 17 E HA -0.247 4.102 4.350 -0.002 0.000 0.195 17 E C 2.140 178.716 176.600 -0.041 0.000 0.992 17 E CA 1.249 57.596 56.400 -0.089 0.000 0.804 17 E CB 0.182 29.787 29.700 -0.159 0.000 0.741 17 E HN 0.386 nan 8.360 nan 0.000 0.458 18 K N -0.023 120.309 120.400 -0.115 0.000 2.103 18 K HA -0.094 4.225 4.320 -0.002 0.000 0.204 18 K C 2.084 178.601 176.600 -0.137 0.000 1.052 18 K CA 0.841 57.064 56.287 -0.107 0.000 0.945 18 K CB 0.117 32.551 32.500 -0.110 0.000 0.722 18 K HN 0.034 nan 8.250 nan 0.000 0.443 19 E N 0.602 120.634 120.200 -0.280 0.000 2.046 19 E HA -0.118 4.231 4.350 -0.002 0.000 0.190 19 E C 2.183 178.707 176.600 -0.127 0.000 0.982 19 E CA 0.873 57.102 56.400 -0.285 0.000 0.800 19 E CB -0.352 29.005 29.700 -0.572 0.000 0.756 19 E HN 0.012 nan 8.360 nan 0.000 0.449 20 V N 1.641 121.510 119.914 -0.074 0.000 2.407 20 V HA -0.264 3.855 4.120 -0.002 0.000 0.248 20 V C 2.642 178.800 176.094 0.106 0.000 1.055 20 V CA 2.019 64.313 62.300 -0.011 0.000 1.049 20 V CB -0.521 31.301 31.823 -0.002 0.000 0.662 20 V HN 0.292 nan 8.190 nan 0.000 0.455 21 Q N 0.946 120.802 119.800 0.094 0.000 2.079 21 Q HA -0.229 4.111 4.340 -0.002 0.000 0.200 21 Q C 2.158 178.201 176.000 0.071 0.000 0.974 21 Q CA 1.734 57.594 55.803 0.095 0.000 0.840 21 Q CB -0.142 28.636 28.738 0.067 0.000 0.898 21 Q HN 0.768 nan 8.270 nan 0.000 0.430 22 K N -0.492 119.933 120.400 0.042 0.000 2.555 22 K HA -0.071 4.248 4.320 -0.002 0.000 0.193 22 K C 1.039 177.680 176.600 0.070 0.000 1.032 22 K CA 0.574 56.883 56.287 0.036 0.000 1.004 22 K CB 0.222 32.727 32.500 0.009 0.000 0.804 22 K HN 0.131 nan 8.250 nan 0.000 0.496 23 R N -0.277 120.310 120.500 0.145 0.000 2.404 23 R HA 0.106 4.445 4.340 -0.002 0.000 0.237 23 R C 0.141 176.596 176.300 0.260 0.000 0.907 23 R CA 0.442 56.696 56.100 0.257 0.000 1.063 23 R CB 1.113 31.606 30.300 0.321 0.000 1.134 23 R HN 0.433 nan 8.270 nan 0.000 0.529 24 G N 1.087 109.954 108.800 0.111 0.000 2.270 24 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.224 24 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.224 24 G C -0.428 174.158 174.900 -0.523 0.000 1.079 24 G CA -0.457 44.521 45.100 -0.203 0.000 0.807 24 G HN 0.131 nan 8.290 nan 0.000 0.492 25 F N -1.315 118.612 119.950 -0.038 0.000 2.650 25 F HA 0.725 5.251 4.527 -0.001 0.000 0.320 25 F C 0.988 176.760 175.800 -0.047 0.000 1.091 25 F CA -1.102 56.861 58.000 -0.061 0.000 0.962 25 F CB 1.737 40.676 39.000 -0.101 0.000 1.363 25 F HN -0.090 nan 8.300 nan 0.000 0.482 26 K N 0.070 120.547 120.400 0.127 0.000 2.585 26 K HA 0.266 4.586 4.320 -0.002 0.000 0.210 26 K C -0.499 176.086 176.600 -0.025 0.000 1.294 26 K CA -0.192 56.150 56.287 0.091 0.000 1.025 26 K CB 1.504 34.058 32.500 0.090 0.000 1.076 26 K HN 0.430 nan 8.250 nan 0.000 0.613 27 K N 1.680 122.024 120.400 -0.093 0.000 2.385 27 K HA 0.512 4.831 4.320 -0.002 0.000 0.248 27 K C -0.891 175.536 176.600 -0.289 0.000 0.955 27 K CA -0.869 55.319 56.287 -0.164 0.000 0.816 27 K CB 2.915 35.408 32.500 -0.012 0.000 1.250 27 K HN -0.091 nan 8.250 nan 0.000 0.434 28 V N -1.544 118.192 119.914 -0.297 0.000 3.049 28 V HA 0.780 4.899 4.120 -0.002 0.000 0.309 28 V C -1.203 174.893 176.094 0.003 0.000 1.148 28 V CA -0.870 61.288 62.300 -0.236 0.000 0.990 28 V CB 1.749 33.337 31.823 -0.391 0.000 1.039 28 V HN 0.522 nan 8.190 nan 0.000 0.430 29 V N 3.734 123.663 119.914 0.025 0.000 3.007 29 V HA 0.963 5.083 4.120 -0.002 0.000 0.311 29 V C -1.488 174.661 176.094 0.092 0.000 1.120 29 V CA -0.438 61.879 62.300 0.029 0.000 0.980 29 V CB 2.305 34.116 31.823 -0.020 0.000 1.033 29 V HN 1.543 nan 8.190 nan 0.000 0.429 30 Y N 1.991 122.230 120.300 -0.102 0.000 2.624 30 Y HA 0.840 5.389 4.550 -0.002 0.000 0.334 30 Y C -0.019 175.831 175.900 -0.084 0.000 1.155 30 Y CA -0.685 57.361 58.100 -0.089 0.000 1.046 30 Y CB 1.088 39.506 38.460 -0.070 0.000 1.316 30 Y HN 0.883 nan 8.280 nan 0.000 0.457 31 G N 1.873 110.692 108.800 0.031 0.000 2.432 31 G HA2 0.465 4.424 3.960 -0.002 0.000 0.257 31 G HA3 0.465 4.424 3.960 -0.002 0.000 0.257 31 G C -1.262 173.654 174.900 0.027 0.000 1.238 31 G CA -0.700 44.379 45.100 -0.035 0.000 0.838 31 G HN 0.765 nan 8.290 nan 0.000 0.547 32 L N 3.309 124.498 121.223 -0.057 0.000 2.470 32 L HA 0.185 4.524 4.340 -0.002 0.000 0.253 32 L C 1.530 178.381 176.870 -0.032 0.000 1.163 32 L CA -0.384 54.453 54.840 -0.005 0.000 0.932 32 L CB 1.131 43.143 42.059 -0.077 0.000 1.213 32 L HN 0.735 nan 8.230 nan 0.000 0.485 33 S N 0.357 116.051 115.700 -0.009 0.000 2.507 33 S HA 0.007 4.476 4.470 -0.002 0.000 0.235 33 S C 1.262 175.849 174.600 -0.021 0.000 0.988 33 S CA 0.655 58.842 58.200 -0.020 0.000 0.944 33 S CB 0.002 63.194 63.200 -0.014 0.000 0.762 33 S HN 1.017 nan 8.310 nan 0.000 0.526 34 G N -0.033 108.759 108.800 -0.012 0.000 2.140 34 G HA2 0.054 4.014 3.960 -0.002 0.000 0.211 34 G HA3 0.054 4.014 3.960 -0.002 0.000 0.211 34 G C 0.209 175.112 174.900 0.006 0.000 1.013 34 G CA -0.223 44.871 45.100 -0.010 0.000 0.705 34 G HN 1.071 nan 8.290 nan 0.000 0.508 35 G N -1.638 107.169 108.800 0.012 0.000 2.667 35 G HA2 0.700 4.659 3.960 -0.002 0.000 0.310 35 G HA3 0.700 4.659 3.960 -0.002 0.000 0.310 35 G C 0.987 175.902 174.900 0.025 0.000 1.259 35 G CA -0.047 45.064 45.100 0.020 0.000 1.019 35 G HN 0.782 nan 8.290 nan 0.000 0.496 36 L N -0.131 121.114 121.223 0.036 0.000 1.970 36 L HA -0.045 4.294 4.340 -0.002 0.000 0.212 36 L C 2.273 179.150 176.870 0.011 0.000 1.071 36 L CA 2.420 57.285 54.840 0.042 0.000 0.751 36 L CB -0.595 41.511 42.059 0.079 0.000 0.889 36 L HN 0.542 nan 8.230 nan 0.000 0.432 37 D N -0.727 119.676 120.400 0.004 0.000 2.108 37 D HA -0.192 4.447 4.640 -0.002 0.000 0.190 37 D C 2.324 178.609 176.300 -0.025 0.000 0.995 37 D CA 1.856 55.847 54.000 -0.016 0.000 0.834 37 D CB -0.532 40.260 40.800 -0.015 0.000 0.967 37 D HN 0.307 nan 8.370 nan 0.000 0.446 38 S N -0.037 115.661 115.700 -0.003 0.000 2.387 38 S HA -0.208 4.261 4.470 -0.002 0.000 0.230 38 S C 1.978 176.579 174.600 0.001 0.000 1.035 38 S CA 1.301 59.514 58.200 0.022 0.000 1.014 38 S CB -0.308 62.927 63.200 0.057 0.000 0.836 38 S HN 0.399 nan 8.310 nan 0.000 0.466 39 A N 0.755 123.569 122.820 -0.010 0.000 1.897 39 A HA 0.010 4.329 4.320 -0.002 0.000 0.215 39 A C 2.315 179.831 177.584 -0.113 0.000 1.181 39 A CA 1.244 53.261 52.037 -0.034 0.000 0.620 39 A CB -0.745 18.250 19.000 -0.008 0.000 0.821 39 A HN 0.341 nan 8.150 nan 0.000 0.443 40 V N -0.344 119.509 119.914 -0.102 0.000 2.255 40 V HA -0.255 3.864 4.120 -0.002 0.000 0.247 40 V C 2.573 178.558 176.094 -0.182 0.000 1.051 40 V CA 2.096 64.318 62.300 -0.131 0.000 1.018 40 V CB -0.967 30.806 31.823 -0.084 0.000 0.641 40 V HN 0.355 nan 8.190 nan 0.000 0.445 41 V N 0.892 120.691 119.914 -0.192 0.000 2.252 41 V HA -0.271 3.848 4.120 -0.002 0.000 0.249 41 V C 2.687 178.517 176.094 -0.441 0.000 1.056 41 V CA 2.466 64.600 62.300 -0.277 0.000 1.022 41 V CB -1.568 30.085 31.823 -0.283 0.000 0.641 41 V HN 0.640 nan 8.190 nan 0.000 0.445 42 G N -0.414 108.048 108.800 -0.562 0.000 2.513 42 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.219 42 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.219 42 G C 1.665 176.387 174.900 -0.296 0.000 1.160 42 G CA 1.429 46.192 45.100 -0.561 0.000 0.767 42 G HN 0.404 nan 8.290 nan 0.000 0.571 43 V N 0.806 120.512 119.914 -0.347 0.000 2.343 43 V HA -0.131 3.988 4.120 -0.002 0.000 0.247 43 V C 2.925 178.844 176.094 -0.290 0.000 1.051 43 V CA 1.553 63.564 62.300 -0.481 0.000 1.036 43 V CB -0.428 30.971 31.823 -0.707 0.000 0.654 43 V HN 0.357 nan 8.190 nan 0.000 0.451 44 L N -0.872 120.216 121.223 -0.226 0.000 1.976 44 L HA -0.226 4.113 4.340 -0.002 0.000 0.209 44 L C 2.676 179.481 176.870 -0.108 0.000 1.071 44 L CA 1.867 56.620 54.840 -0.146 0.000 0.746 44 L CB -0.825 41.164 42.059 -0.116 0.000 0.890 44 L HN 0.343 nan 8.230 nan 0.000 0.432 45 C N -0.708 118.540 119.300 -0.088 0.000 2.413 45 C HA -0.188 4.271 4.460 -0.002 0.000 0.277 45 C C 2.911 177.978 174.990 0.129 0.000 1.265 45 C CA 0.741 59.816 59.018 0.094 0.000 1.752 45 C CB -0.841 26.934 27.740 0.058 0.000 1.998 45 C HN 0.556 nan 8.230 nan 0.000 0.489 46 Q N 1.314 121.135 119.800 0.035 0.000 2.119 46 Q HA -0.136 4.203 4.340 -0.002 0.000 0.201 46 Q C 2.104 178.116 176.000 0.019 0.000 0.972 46 Q CA 1.549 57.394 55.803 0.069 0.000 0.847 46 Q CB -0.260 28.506 28.738 0.046 0.000 0.903 46 Q HN 0.640 nan 8.270 nan 0.000 0.433 47 K N -0.480 119.892 120.400 -0.047 0.000 2.209 47 K HA -0.066 4.253 4.320 -0.002 0.000 0.204 47 K C 2.017 178.542 176.600 -0.126 0.000 1.048 47 K CA 1.323 57.573 56.287 -0.062 0.000 0.940 47 K CB 0.287 32.742 32.500 -0.075 0.000 0.729 47 K HN 0.077 nan 8.250 nan 0.000 0.451 48 V N -0.563 119.209 119.914 -0.236 0.000 2.795 48 V HA -0.018 4.101 4.120 -0.002 0.000 0.243 48 V C 1.305 177.036 176.094 -0.605 0.000 1.069 48 V CA 1.057 63.056 62.300 -0.503 0.000 1.089 48 V CB -0.171 31.148 31.823 -0.841 0.000 0.756 48 V HN 0.131 nan 8.190 nan 0.000 0.471 49 F N -0.668 119.290 119.950 0.013 0.000 2.704 49 F HA 0.311 4.837 4.527 -0.002 0.000 0.304 49 F C 1.496 177.327 175.800 0.050 0.000 1.094 49 F CA -0.374 57.647 58.000 0.034 0.000 1.275 49 F CB 0.179 39.206 39.000 0.045 0.000 1.073 49 F HN -0.124 nan 8.300 nan 0.000 0.586 50 K N 0.607 121.104 120.400 0.162 0.000 1.902 50 K HA -0.367 3.952 4.320 -0.002 0.000 0.144 50 K C 1.123 177.826 176.600 0.172 0.000 0.912 50 K CA 2.101 58.471 56.287 0.138 0.000 0.315 50 K CB -1.333 31.227 32.500 0.100 0.000 0.723 50 K HN 0.310 nan 8.250 nan 0.000 0.785 51 E N 1.453 121.743 120.200 0.151 0.000 2.358 51 E HA 0.023 4.372 4.350 -0.002 0.000 0.195 51 E C 1.418 178.122 176.600 0.174 0.000 1.010 51 E CA 0.187 56.677 56.400 0.150 0.000 0.856 51 E CB -0.112 29.656 29.700 0.113 0.000 0.795 51 E HN 0.265 nan 8.360 nan 0.000 0.504 52 N N 0.634 119.450 118.700 0.194 0.000 2.515 52 N HA -0.014 4.725 4.740 -0.002 0.000 0.185 52 N C -0.030 175.580 175.510 0.168 0.000 1.109 52 N CA 0.225 53.380 53.050 0.175 0.000 0.903 52 N CB 0.397 39.006 38.487 0.204 0.000 0.969 52 N HN -0.011 nan 8.380 nan 0.000 0.450 53 A N 0.472 123.436 122.820 0.241 0.000 2.276 53 A HA 0.323 4.642 4.320 -0.002 0.000 0.316 53 A C -0.562 177.181 177.584 0.265 0.000 1.229 53 A CA -0.413 51.775 52.037 0.252 0.000 0.851 53 A CB 0.809 20.013 19.000 0.340 0.000 1.165 53 A HN 0.224 nan 8.150 nan 0.000 0.513 54 H N 1.517 120.643 119.070 0.093 0.000 2.572 54 H HA 0.669 5.224 4.556 -0.002 0.000 0.359 54 H C -0.612 174.459 175.328 -0.428 0.000 1.134 54 H CA -0.115 55.890 56.048 -0.072 0.000 1.187 54 H CB 1.980 31.701 29.762 -0.068 0.000 1.597 54 H HN 0.814 nan 8.280 nan 0.000 0.524 55 A N 5.110 127.439 122.820 -0.818 0.000 2.324 55 A HA 0.572 4.891 4.320 -0.002 0.000 0.330 55 A C -1.023 176.180 177.584 -0.636 0.000 1.165 55 A CA -0.717 50.704 52.037 -1.028 0.000 0.813 55 A CB 0.855 19.425 19.000 -0.716 0.000 1.197 55 A HN 0.626 nan 8.150 nan 0.000 0.484 56 L N 2.585 123.502 121.223 -0.511 0.000 2.342 56 L HA 0.341 4.680 4.340 -0.002 0.000 0.276 56 L C -1.398 175.365 176.870 -0.178 0.000 0.997 56 L CA -0.623 54.048 54.840 -0.282 0.000 0.838 56 L CB 1.506 43.406 42.059 -0.264 0.000 1.224 56 L HN 0.528 nan 8.230 nan 0.000 0.416 57 L N 5.014 126.170 121.223 -0.112 0.000 2.259 57 L HA 0.384 4.723 4.340 -0.002 0.000 0.288 57 L C 0.131 176.978 176.870 -0.039 0.000 1.051 57 L CA 0.391 55.180 54.840 -0.085 0.000 0.824 57 L CB 1.001 42.996 42.059 -0.107 0.000 1.206 57 L HN 0.591 nan 8.230 nan 0.000 0.429 58 M N 6.140 125.721 119.600 -0.032 0.000 3.157 58 M HA 0.287 4.766 4.480 -0.002 0.000 0.213 58 M C -2.229 174.054 176.300 -0.029 0.000 1.177 58 M CA -1.543 53.745 55.300 -0.019 0.000 1.109 58 M CB 0.620 33.233 32.600 0.022 0.000 1.262 58 M HN 0.240 nan 8.290 nan 0.000 0.570 59 P HA 0.096 nan 4.420 nan 0.000 0.269 59 P C -0.303 176.983 177.300 -0.022 0.000 1.209 59 P CA 0.149 63.231 63.100 -0.029 0.000 0.776 59 P CB 1.164 32.844 31.700 -0.032 0.000 0.876 60 S N 0.854 116.556 115.700 0.004 0.000 2.677 60 S HA 0.267 4.736 4.470 -0.002 0.000 0.290 60 S C 1.361 175.984 174.600 0.039 0.000 1.124 60 S CA -0.361 57.858 58.200 0.031 0.000 1.017 60 S CB 0.041 63.277 63.200 0.059 0.000 1.215 60 S HN 0.333 nan 8.310 nan 0.000 0.524 61 S N 0.064 115.805 115.700 0.069 0.000 2.515 61 S HA 0.001 4.470 4.470 -0.002 0.000 0.231 61 S C 1.442 176.083 174.600 0.068 0.000 0.987 61 S CA 0.795 59.035 58.200 0.066 0.000 0.936 61 S CB -0.497 62.757 63.200 0.089 0.000 0.766 61 S HN 0.891 nan 8.310 nan 0.000 0.528 62 V N -2.583 117.377 119.914 0.077 0.000 3.556 62 V HA 0.342 4.461 4.120 -0.002 0.000 0.287 62 V C 0.528 176.657 176.094 0.059 0.000 1.422 62 V CA -0.485 61.865 62.300 0.083 0.000 1.038 62 V CB -0.176 31.724 31.823 0.129 0.000 0.850 62 V HN 0.125 nan 8.190 nan 0.000 0.437 63 S N 1.508 117.230 115.700 0.037 0.000 2.563 63 S HA 0.511 4.980 4.470 -0.002 0.000 0.269 63 S C 0.313 174.923 174.600 0.015 0.000 1.364 63 S CA 0.842 59.052 58.200 0.016 0.000 1.010 63 S CB 0.610 63.812 63.200 0.002 0.000 0.877 63 S HN 1.117 nan 8.310 nan 0.000 0.549 64 M N 2.109 121.714 119.600 0.007 0.000 2.080 64 M HA 0.441 4.920 4.480 -0.002 0.000 0.350 64 M C -1.854 174.447 176.300 0.000 0.000 1.173 64 M CA -1.988 53.317 55.300 0.008 0.000 1.052 64 M CB -0.470 32.135 32.600 0.008 0.000 1.577 64 M HN 0.490 nan 8.290 nan 0.000 0.455 65 P HA -0.042 nan 4.420 nan 0.000 0.222 65 P C 1.531 178.827 177.300 -0.006 0.000 1.142 65 P CA 2.149 65.247 63.100 -0.004 0.000 0.788 65 P CB 0.112 31.812 31.700 0.001 0.000 0.767 66 E N -0.286 119.913 120.200 -0.003 0.000 2.112 66 E HA -0.176 4.173 4.350 -0.002 0.000 0.190 66 E C 1.740 178.335 176.600 -0.008 0.000 0.979 66 E CA 1.453 57.851 56.400 -0.003 0.000 0.814 66 E CB -1.732 27.969 29.700 0.002 0.000 0.762 66 E HN 0.432 nan 8.360 nan 0.000 0.460 67 N N -0.439 118.255 118.700 -0.010 0.000 2.120 67 N HA -0.141 4.598 4.740 -0.002 0.000 0.188 67 N C 2.040 177.532 175.510 -0.029 0.000 1.024 67 N CA 1.380 54.422 53.050 -0.014 0.000 0.852 67 N CB -0.090 38.389 38.487 -0.013 0.000 1.003 67 N HN 0.392 nan 8.380 nan 0.000 0.424 68 K N 0.739 121.119 120.400 -0.034 0.000 2.097 68 K HA -0.124 4.195 4.320 -0.002 0.000 0.206 68 K C 1.643 178.204 176.600 -0.065 0.000 1.049 68 K CA 1.676 57.930 56.287 -0.054 0.000 0.933 68 K CB -0.009 32.464 32.500 -0.045 0.000 0.717 68 K HN 0.211 nan 8.250 nan 0.000 0.442 69 T N 0.497 115.026 114.554 -0.042 0.000 2.737 69 T HA -0.118 4.231 4.350 -0.002 0.000 0.265 69 T C 1.347 176.022 174.700 -0.042 0.000 1.038 69 T CA 1.355 63.432 62.100 -0.039 0.000 1.144 69 T CB -0.437 68.419 68.868 -0.020 0.000 0.866 69 T HN 0.234 nan 8.240 nan 0.000 0.434 70 D N 1.903 122.286 120.400 -0.029 0.000 2.123 70 D HA -0.032 4.607 4.640 -0.002 0.000 0.196 70 D C 2.440 178.720 176.300 -0.032 0.000 0.992 70 D CA 1.404 55.393 54.000 -0.018 0.000 0.833 70 D CB -0.448 40.350 40.800 -0.003 0.000 0.954 70 D HN 0.495 nan 8.370 nan 0.000 0.455 71 A N 0.688 123.472 122.820 -0.060 0.000 1.930 71 A HA -0.084 4.235 4.320 -0.002 0.000 0.217 71 A C 2.404 179.889 177.584 -0.166 0.000 1.175 71 A CA 0.688 52.668 52.037 -0.095 0.000 0.627 71 A CB -0.636 18.292 19.000 -0.119 0.000 0.815 71 A HN 0.188 nan 8.150 nan 0.000 0.443 72 L N -0.531 120.585 121.223 -0.179 0.000 2.141 72 L HA -0.174 4.165 4.340 -0.002 0.000 0.209 72 L C 2.372 179.173 176.870 -0.114 0.000 1.094 72 L CA 1.241 55.945 54.840 -0.227 0.000 0.763 72 L CB -0.554 41.411 42.059 -0.155 0.000 0.908 72 L HN 0.525 nan 8.230 nan 0.000 0.437 73 N N -0.092 118.573 118.700 -0.058 0.000 2.135 73 N HA -0.175 4.564 4.740 -0.002 0.000 0.186 73 N C 1.849 177.363 175.510 0.007 0.000 1.027 73 N CA 0.755 53.793 53.050 -0.020 0.000 0.849 73 N CB 0.028 38.510 38.487 -0.010 0.000 1.002 73 N HN 0.114 nan 8.380 nan 0.000 0.425 74 L N 1.775 123.015 121.223 0.028 0.000 1.978 74 L HA -0.253 4.086 4.340 -0.002 0.000 0.218 74 L C 2.381 179.353 176.870 0.171 0.000 1.075 74 L CA 1.787 56.702 54.840 0.124 0.000 0.767 74 L CB -0.918 41.200 42.059 0.098 0.000 0.890 74 L HN 0.224 nan 8.230 nan 0.000 0.434 75 C N -0.262 119.078 119.300 0.066 0.000 2.393 75 C HA -0.227 4.232 4.460 -0.002 0.000 0.276 75 C C 2.713 177.781 174.990 0.130 0.000 1.215 75 C CA 1.295 60.370 59.018 0.096 0.000 1.743 75 C CB -1.190 26.529 27.740 -0.035 0.000 2.044 75 C HN 0.687 nan 8.230 nan 0.000 0.464 76 E N 0.638 120.883 120.200 0.076 0.000 2.130 76 E HA -0.268 4.081 4.350 -0.002 0.000 0.196 76 E C 2.222 178.827 176.600 0.008 0.000 0.998 76 E CA 1.122 57.559 56.400 0.061 0.000 0.806 76 E CB -0.192 29.528 29.700 0.034 0.000 0.738 76 E HN 0.475 nan 8.360 nan 0.000 0.459 77 K N -0.178 120.199 120.400 -0.038 0.000 2.103 77 K HA -0.100 4.220 4.320 -0.002 0.000 0.204 77 K C 1.268 177.635 176.600 -0.389 0.000 1.052 77 K CA 0.968 57.111 56.287 -0.239 0.000 0.945 77 K CB -0.048 32.246 32.500 -0.344 0.000 0.722 77 K HN 0.131 nan 8.250 nan 0.000 0.443 78 F N 0.888 120.854 119.950 0.026 0.000 2.639 78 F HA 0.176 4.702 4.527 -0.002 0.000 0.302 78 F C 0.324 176.152 175.800 0.046 0.000 1.097 78 F CA -0.238 57.781 58.000 0.032 0.000 1.294 78 F CB 0.250 39.269 39.000 0.031 0.000 1.027 78 F HN -0.201 nan 8.300 nan 0.000 0.550 79 S N 1.480 117.278 115.700 0.164 0.000 3.697 79 S HA -0.204 4.265 4.470 -0.002 0.000 0.388 79 S C -0.147 174.551 174.600 0.164 0.000 0.941 79 S CA 0.121 58.403 58.200 0.135 0.000 1.247 79 S CB -2.039 61.221 63.200 0.101 0.000 0.904 79 S HN 0.336 nan 8.310 nan 0.000 0.518 80 I N 1.671 122.353 120.570 0.187 0.000 2.328 80 I HA 0.306 4.475 4.170 -0.002 0.000 0.287 80 I C -2.101 174.110 176.117 0.158 0.000 1.012 80 I CA -2.415 58.987 61.300 0.171 0.000 1.195 80 I CB 1.344 39.449 38.000 0.176 0.000 1.350 80 I HN 0.030 nan 8.210 nan 0.000 0.464 81 P HA 0.097 nan 4.420 nan 0.000 0.267 81 P C -1.377 175.749 177.300 -0.290 0.000 1.200 81 P CA 0.368 63.457 63.100 -0.018 0.000 0.772 81 P CB 0.329 32.102 31.700 0.120 0.000 0.855 82 Y N -2.133 117.928 120.300 -0.400 0.000 2.689 82 Y HA 0.758 5.308 4.550 -0.001 0.000 0.333 82 Y C -1.245 174.549 175.900 -0.178 0.000 1.208 82 Y CA -1.068 56.645 58.100 -0.646 0.000 1.055 82 Y CB 0.595 38.842 38.460 -0.356 0.000 1.304 82 Y HN 0.133 nan 8.280 nan 0.000 0.455 83 T N 1.501 116.137 114.554 0.136 0.000 2.881 83 T HA 0.312 4.661 4.350 -0.002 0.000 0.290 83 T C -1.314 173.494 174.700 0.180 0.000 1.000 83 T CA -0.739 61.475 62.100 0.189 0.000 0.978 83 T CB 1.533 70.526 68.868 0.209 0.000 0.997 83 T HN 0.648 nan 8.240 nan 0.000 0.443 84 E N 2.259 122.576 120.200 0.196 0.000 2.115 84 E HA 0.352 4.701 4.350 -0.002 0.000 0.282 84 E C -1.614 175.073 176.600 0.146 0.000 0.987 84 E CA -0.529 55.958 56.400 0.145 0.000 0.797 84 E CB 0.901 30.689 29.700 0.146 0.000 1.086 84 E HN 0.550 nan 8.360 nan 0.000 0.397 85 Y N 2.700 122.961 120.300 -0.064 0.000 2.315 85 Y HA 0.139 4.688 4.550 -0.001 0.000 0.324 85 Y C -0.565 175.248 175.900 -0.144 0.000 1.062 85 Y CA -0.814 57.210 58.100 -0.127 0.000 1.159 85 Y CB 1.246 39.569 38.460 -0.228 0.000 1.145 85 Y HN 0.402 nan 8.280 nan 0.000 0.442 86 S N 6.096 121.499 115.700 -0.494 0.000 2.548 86 S HA 0.266 4.735 4.470 -0.002 0.000 0.277 86 S C 0.937 175.288 174.600 -0.416 0.000 1.315 86 S CA -0.407 57.588 58.200 -0.341 0.000 1.050 86 S CB 0.246 63.316 63.200 -0.215 0.000 0.918 86 S HN 0.775 nan 8.310 nan 0.000 0.497 87 I N 1.660 122.137 120.570 -0.155 0.000 3.793 87 I HA 0.305 4.474 4.170 -0.002 0.000 0.315 87 I C 1.902 178.130 176.117 0.186 0.000 1.275 87 I CA 0.024 61.341 61.300 0.028 0.000 1.214 87 I CB -0.724 37.304 38.000 0.047 0.000 1.018 87 I HN 0.665 nan 8.210 nan 0.000 0.439 88 A N 3.757 126.615 122.820 0.064 0.000 1.882 88 A HA -0.180 4.139 4.320 -0.002 0.000 0.220 88 A C 0.394 178.043 177.584 0.108 0.000 1.253 88 A CA 2.522 54.606 52.037 0.077 0.000 0.664 88 A CB -2.393 16.615 19.000 0.013 0.000 0.838 88 A HN 0.475 nan 8.150 nan 0.000 0.460 89 P HA -0.176 nan 4.420 nan 0.000 0.222 89 P C 0.714 177.975 177.300 -0.064 0.000 1.142 89 P CA 1.447 64.520 63.100 -0.045 0.000 0.788 89 P CB -0.235 31.376 31.700 -0.148 0.000 0.767 90 Y N 1.598 121.972 120.300 0.122 0.000 2.301 90 Y HA -0.080 4.469 4.550 -0.002 0.000 0.295 90 Y C 2.259 178.357 175.900 0.330 0.000 1.119 90 Y CA 1.561 59.795 58.100 0.223 0.000 1.162 90 Y CB -1.057 37.550 38.460 0.246 0.000 1.046 90 Y HN 0.069 nan 8.280 nan 0.000 0.538 91 D N -0.448 120.226 120.400 0.456 0.000 2.312 91 D HA -0.063 4.576 4.640 -0.002 0.000 0.211 91 D C 1.915 178.416 176.300 0.335 0.000 0.964 91 D CA 0.927 55.207 54.000 0.467 0.000 0.877 91 D CB -0.378 40.634 40.800 0.353 0.000 0.924 91 D HN 0.205 nan 8.370 nan 0.000 0.515 92 A N 1.112 124.055 122.820 0.205 0.000 1.855 92 A HA -0.072 4.247 4.320 -0.002 0.000 0.215 92 A C 2.197 179.809 177.584 0.047 0.000 1.191 92 A CA 1.033 53.133 52.037 0.104 0.000 0.613 92 A CB -0.575 18.451 19.000 0.045 0.000 0.829 92 A HN 0.211 nan 8.150 nan 0.000 0.442 93 I N -1.169 119.410 120.570 0.015 0.000 2.163 93 I HA -0.226 3.943 4.170 -0.002 0.000 0.243 93 I C 2.400 178.386 176.117 -0.218 0.000 1.085 93 I CA 1.501 62.705 61.300 -0.160 0.000 1.347 93 I CB -1.523 36.384 38.000 -0.156 0.000 1.044 93 I HN 0.484 nan 8.210 nan 0.000 0.408 94 F N 1.949 121.816 119.950 -0.139 0.000 2.120 94 F HA -0.289 4.237 4.527 -0.001 0.000 0.300 94 F C 2.706 178.462 175.800 -0.074 0.000 1.095 94 F CA 2.097 59.982 58.000 -0.192 0.000 1.249 94 F CB -0.089 38.757 39.000 -0.255 0.000 0.995 94 F HN -0.012 nan 8.300 nan 0.000 0.480 95 S N 0.028 115.728 115.700 0.001 0.000 2.348 95 S HA -0.240 4.229 4.470 -0.002 0.000 0.221 95 S C 2.254 176.796 174.600 -0.096 0.000 1.033 95 S CA 1.514 59.690 58.200 -0.041 0.000 1.010 95 S CB -0.885 62.366 63.200 0.086 0.000 0.891 95 S HN 0.658 nan 8.310 nan 0.000 0.442 96 S N 2.026 117.675 115.700 -0.084 0.000 2.380 96 S HA -0.275 4.194 4.470 -0.002 0.000 0.229 96 S C 1.588 176.179 174.600 -0.015 0.000 1.043 96 S CA 1.687 59.861 58.200 -0.044 0.000 1.038 96 S CB -1.008 62.167 63.200 -0.042 0.000 0.872 96 S HN 0.732 nan 8.310 nan 0.000 0.456 97 H N -0.798 118.081 119.070 -0.318 0.000 2.436 97 H HA 0.248 4.803 4.556 -0.002 0.000 0.294 97 H C -0.221 174.726 175.328 -0.634 0.000 1.048 97 H CA 0.621 56.354 56.048 -0.525 0.000 1.353 97 H CB 0.068 29.385 29.762 -0.742 0.000 1.414 97 H HN 0.430 nan 8.280 nan 0.000 0.536 98 F N 0.868 120.651 119.950 -0.279 0.000 2.564 98 F HA 0.247 4.773 4.527 -0.002 0.000 0.368 98 F C 0.622 176.262 175.800 -0.265 0.000 1.127 98 F CA -0.718 57.056 58.000 -0.376 0.000 1.170 98 F CB 1.225 39.752 39.000 -0.787 0.000 1.397 98 F HN -0.114 nan 8.300 nan 0.000 0.493 99 K N 0.289 120.710 120.400 0.036 0.000 2.314 99 K HA -0.003 4.316 4.320 -0.002 0.000 0.198 99 K C 0.382 176.990 176.600 0.014 0.000 1.045 99 K CA 0.624 56.920 56.287 0.014 0.000 0.988 99 K CB 0.276 32.781 32.500 0.009 0.000 0.783 99 K HN 0.444 nan 8.250 nan 0.000 0.484 100 D N 1.185 121.594 120.400 0.016 0.000 2.342 100 D HA 0.064 4.703 4.640 -0.002 0.000 0.221 100 D C -0.073 176.208 176.300 -0.032 0.000 1.101 100 D CA 0.099 54.094 54.000 -0.007 0.000 0.837 100 D CB 0.340 41.134 40.800 -0.009 0.000 0.938 100 D HN 0.085 nan 8.370 nan 0.000 0.508 101 A N 1.481 124.282 122.820 -0.031 0.000 2.492 101 A HA 0.284 4.604 4.320 -0.002 0.000 0.254 101 A C 1.073 178.676 177.584 0.032 0.000 1.091 101 A CA -0.316 51.706 52.037 -0.025 0.000 0.768 101 A CB 0.217 19.226 19.000 0.016 0.000 1.028 101 A HN 0.174 nan 8.150 nan 0.000 0.498 102 S N 2.748 118.458 115.700 0.017 0.000 2.606 102 S HA 0.295 4.765 4.470 -0.002 0.000 0.257 102 S C 1.221 175.833 174.600 0.021 0.000 1.327 102 S CA -0.183 58.017 58.200 0.000 0.000 0.984 102 S CB 0.151 63.348 63.200 -0.004 0.000 0.941 102 S HN 0.546 nan 8.310 nan 0.000 0.576 103 L N 0.563 121.734 121.223 -0.086 0.000 1.970 103 L HA -0.133 4.206 4.340 -0.002 0.000 0.212 103 L C 3.073 180.036 176.870 0.154 0.000 1.071 103 L CA 1.936 56.673 54.840 -0.172 0.000 0.751 103 L CB -1.633 39.927 42.059 -0.831 0.000 0.889 103 L HN 0.788 nan 8.230 nan 0.000 0.432 104 T N -0.594 114.065 114.554 0.174 0.000 2.737 104 T HA -0.229 4.120 4.350 -0.002 0.000 0.269 104 T C 2.015 176.815 174.700 0.166 0.000 1.040 104 T CA 1.428 63.660 62.100 0.219 0.000 1.142 104 T CB -0.263 68.701 68.868 0.160 0.000 0.861 104 T HN 0.270 nan 8.240 nan 0.000 0.456 105 R N 0.919 121.506 120.500 0.144 0.000 2.073 105 R HA -0.050 4.289 4.340 -0.002 0.000 0.234 105 R C 2.577 178.974 176.300 0.160 0.000 1.134 105 R CA 1.335 57.529 56.100 0.157 0.000 0.952 105 R CB -0.171 30.230 30.300 0.168 0.000 0.850 105 R HN 0.423 nan 8.270 nan 0.000 0.433 106 K N -0.418 120.120 120.400 0.230 0.000 2.148 106 K HA -0.054 4.265 4.320 -0.002 0.000 0.204 106 K C 2.168 178.854 176.600 0.144 0.000 1.050 106 K CA 1.237 57.641 56.287 0.196 0.000 0.942 106 K CB -0.169 32.522 32.500 0.318 0.000 0.724 106 K HN 0.279 nan 8.250 nan 0.000 0.446 107 G N 1.803 110.718 108.800 0.192 0.000 2.402 107 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.216 107 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.216 107 G C 1.321 176.253 174.900 0.053 0.000 1.162 107 G CA 0.617 45.796 45.100 0.132 0.000 0.777 107 G HN 0.179 nan 8.290 nan 0.000 0.539 108 N N 0.274 119.013 118.700 0.065 0.000 2.084 108 N HA -0.094 4.645 4.740 -0.002 0.000 0.190 108 N C 1.764 177.295 175.510 0.036 0.000 1.030 108 N CA 0.745 53.820 53.050 0.042 0.000 0.849 108 N CB -0.604 37.925 38.487 0.070 0.000 1.012 108 N HN 0.291 nan 8.380 nan 0.000 0.423 109 F N 1.713 121.563 119.950 -0.167 0.000 2.069 109 F HA -0.226 4.301 4.527 -0.001 0.000 0.298 109 F C 2.288 177.993 175.800 -0.158 0.000 1.113 109 F CA 1.066 58.912 58.000 -0.255 0.000 1.214 109 F CB -0.657 37.928 39.000 -0.691 0.000 0.978 109 F HN 0.030 nan 8.300 nan 0.000 0.474 110 C N 0.332 119.555 119.300 -0.127 0.000 2.425 110 C HA -0.096 4.363 4.460 -0.002 0.000 0.277 110 C C 3.141 178.044 174.990 -0.145 0.000 1.280 110 C CA 1.117 60.047 59.018 -0.147 0.000 1.744 110 C CB -1.915 25.826 27.740 0.001 0.000 1.989 110 C HN 0.613 nan 8.230 nan 0.000 0.491 111 A N 0.101 122.861 122.820 -0.100 0.000 2.015 111 A HA -0.137 4.182 4.320 -0.002 0.000 0.219 111 A C 2.185 179.716 177.584 -0.088 0.000 1.163 111 A CA 1.202 53.193 52.037 -0.076 0.000 0.646 111 A CB -0.432 18.529 19.000 -0.064 0.000 0.806 111 A HN 0.670 nan 8.150 nan 0.000 0.448 112 R N -0.912 119.502 120.500 -0.143 0.000 2.153 112 R HA 0.165 4.505 4.340 -0.002 0.000 0.218 112 R C 1.790 177.945 176.300 -0.243 0.000 1.072 112 R CA 0.621 56.632 56.100 -0.148 0.000 0.990 112 R CB -0.258 29.965 30.300 -0.129 0.000 0.889 112 R HN 0.497 nan 8.270 nan 0.000 0.452 113 L N -0.067 120.952 121.223 -0.340 0.000 2.044 113 L HA -0.115 4.224 4.340 -0.002 0.000 0.205 113 L C 2.327 179.131 176.870 -0.110 0.000 1.075 113 L CA 1.383 56.018 54.840 -0.341 0.000 0.747 113 L CB -0.275 41.597 42.059 -0.312 0.000 0.903 113 L HN 0.059 nan 8.230 nan 0.000 0.435 114 R N -0.612 119.890 120.500 0.003 0.000 2.159 114 R HA -0.182 4.158 4.340 -0.002 0.000 0.237 114 R C 2.207 178.550 176.300 0.071 0.000 1.131 114 R CA 1.245 57.405 56.100 0.100 0.000 0.982 114 R CB -0.296 30.027 30.300 0.038 0.000 0.868 114 R HN 0.356 nan 8.270 nan 0.000 0.453 115 M N 0.326 119.929 119.600 0.005 0.000 2.193 115 M HA 0.008 4.487 4.480 -0.002 0.000 0.265 115 M C 2.051 178.373 176.300 0.037 0.000 1.071 115 M CA 1.697 57.030 55.300 0.055 0.000 1.140 115 M CB -0.400 32.220 32.600 0.033 0.000 1.369 115 M HN 0.111 nan 8.290 nan 0.000 0.423 116 A N 0.003 122.723 122.820 -0.167 0.000 1.902 116 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 116 A C 1.846 179.236 177.584 -0.324 0.000 1.181 116 A CA 1.527 53.372 52.037 -0.321 0.000 0.623 116 A CB -1.211 17.427 19.000 -0.603 0.000 0.818 116 A HN 0.568 nan 8.150 nan 0.000 0.443 117 F N -0.603 119.330 119.950 -0.029 0.000 2.456 117 F HA 0.071 4.597 4.527 -0.002 0.000 0.298 117 F C 1.982 177.794 175.800 0.019 0.000 1.104 117 F CA 0.485 58.464 58.000 -0.034 0.000 1.435 117 F CB -0.158 38.799 39.000 -0.071 0.000 1.078 117 F HN 0.098 nan 8.300 nan 0.000 0.546 118 L N -1.568 119.750 121.223 0.158 0.000 2.072 118 L HA -0.192 4.147 4.340 -0.002 0.000 0.205 118 L C 2.000 178.877 176.870 0.010 0.000 1.079 118 L CA 1.261 56.138 54.840 0.062 0.000 0.752 118 L CB -0.493 41.568 42.059 0.003 0.000 0.906 118 L HN 0.114 nan 8.230 nan 0.000 0.436 119 Y N -0.523 119.786 120.300 0.014 0.000 2.395 119 Y HA -0.222 4.327 4.550 -0.002 0.000 0.293 119 Y C 2.269 178.166 175.900 -0.004 0.000 1.123 119 Y CA 1.494 59.590 58.100 -0.007 0.000 1.227 119 Y CB -0.068 38.365 38.460 -0.046 0.000 1.012 119 Y HN 0.277 nan 8.280 nan 0.000 0.552 120 D N -1.269 119.202 120.400 0.119 0.000 2.149 120 D HA -0.250 4.389 4.640 -0.002 0.000 0.201 120 D C 1.990 178.322 176.300 0.053 0.000 0.972 120 D CA 0.964 55.000 54.000 0.060 0.000 0.835 120 D CB -0.297 40.524 40.800 0.036 0.000 0.966 120 D HN 0.366 nan 8.370 nan 0.000 0.476 121 Y N 0.742 121.034 120.300 -0.013 0.000 2.242 121 Y HA -0.141 4.408 4.550 -0.002 0.000 0.291 121 Y C 2.445 178.299 175.900 -0.076 0.000 1.137 121 Y CA 1.887 59.956 58.100 -0.051 0.000 1.181 121 Y CB -0.307 38.122 38.460 -0.052 0.000 0.989 121 Y HN 0.108 nan 8.280 nan 0.000 0.527 122 S N -0.161 115.565 115.700 0.043 0.000 2.402 122 S HA -0.184 4.285 4.470 -0.002 0.000 0.229 122 S C 1.899 176.471 174.600 -0.045 0.000 1.021 122 S CA 1.144 59.320 58.200 -0.039 0.000 0.974 122 S CB -0.956 62.148 63.200 -0.159 0.000 0.800 122 S HN 0.453 nan 8.310 nan 0.000 0.484 123 L N 3.019 124.226 121.223 -0.026 0.000 2.017 123 L HA 0.017 4.356 4.340 -0.002 0.000 0.208 123 L C 2.241 179.072 176.870 -0.065 0.000 1.073 123 L CA 2.183 57.019 54.840 -0.008 0.000 0.745 123 L CB -0.782 41.283 42.059 0.010 0.000 0.894 123 L HN 0.527 nan 8.230 nan 0.000 0.432 124 K N -1.329 118.987 120.400 -0.139 0.000 2.459 124 K HA 0.081 4.400 4.320 -0.002 0.000 0.193 124 K C 1.157 177.613 176.600 -0.239 0.000 1.030 124 K CA 0.974 57.155 56.287 -0.177 0.000 1.026 124 K CB -0.193 32.189 32.500 -0.197 0.000 0.809 124 K HN 0.447 nan 8.250 nan 0.000 0.504 125 S N 0.018 115.544 115.700 -0.290 0.000 2.666 125 S HA 0.090 4.559 4.470 -0.002 0.000 0.239 125 S C -0.581 173.944 174.600 -0.124 0.000 1.031 125 S CA -0.483 57.548 58.200 -0.282 0.000 1.015 125 S CB -0.109 62.778 63.200 -0.521 0.000 0.981 125 S HN 0.305 nan 8.310 nan 0.000 0.547 126 D N 1.201 121.570 120.400 -0.052 0.000 2.848 126 D HA -0.103 4.536 4.640 -0.002 0.000 0.245 126 D C -0.773 175.648 176.300 0.201 0.000 1.122 126 D CA 0.841 54.885 54.000 0.073 0.000 0.769 126 D CB -1.461 39.334 40.800 -0.008 0.000 1.025 126 D HN 0.437 nan 8.370 nan 0.000 0.423 127 S N -0.164 115.620 115.700 0.140 0.000 2.671 127 S HA 0.748 5.217 4.470 -0.002 0.000 0.299 127 S C 0.156 174.589 174.600 -0.277 0.000 1.116 127 S CA -0.710 57.503 58.200 0.022 0.000 0.912 127 S CB 2.493 65.698 63.200 0.008 0.000 1.130 127 S HN 0.206 nan 8.310 nan 0.000 0.501 128 L N 1.725 122.671 121.223 -0.461 0.000 2.334 128 L HA 0.574 4.913 4.340 -0.002 0.000 0.276 128 L C -0.768 175.870 176.870 -0.387 0.000 1.014 128 L CA -0.946 53.525 54.840 -0.616 0.000 0.815 128 L CB 1.674 43.284 42.059 -0.749 0.000 1.268 128 L HN 0.345 nan 8.230 nan 0.000 0.428 129 V N 4.121 123.775 119.914 -0.433 0.000 2.583 129 V HA 0.276 4.395 4.120 -0.002 0.000 0.287 129 V C 0.214 176.207 176.094 -0.168 0.000 1.051 129 V CA -0.086 62.014 62.300 -0.333 0.000 1.010 129 V CB 1.230 32.703 31.823 -0.584 0.000 0.988 129 V HN 0.446 nan 8.190 nan 0.000 0.478 130 I N 3.709 124.238 120.570 -0.068 0.000 2.389 130 I HA 0.506 4.675 4.170 -0.002 0.000 0.288 130 I C 0.886 177.008 176.117 0.008 0.000 0.999 130 I CA -0.321 60.961 61.300 -0.031 0.000 1.129 130 I CB 1.705 39.679 38.000 -0.043 0.000 1.288 130 I HN 0.728 nan 8.210 nan 0.000 0.444 131 G N 2.616 111.424 108.800 0.013 0.000 2.599 131 G HA2 0.405 4.364 3.960 -0.002 0.000 0.264 131 G HA3 0.405 4.364 3.960 -0.002 0.000 0.264 131 G C 0.528 175.427 174.900 -0.003 0.000 1.200 131 G CA -0.018 45.093 45.100 0.018 0.000 0.896 131 G HN 0.688 nan 8.290 nan 0.000 0.536 132 T N -3.001 111.550 114.554 -0.005 0.000 3.209 132 T HA 0.256 4.606 4.350 -0.002 0.000 0.295 132 T C 0.528 175.212 174.700 -0.026 0.000 0.977 132 T CA 0.029 62.115 62.100 -0.023 0.000 0.922 132 T CB -0.173 68.687 68.868 -0.013 0.000 1.152 132 T HN 0.462 nan 8.240 nan 0.000 0.527 133 S N 3.692 119.376 115.700 -0.026 0.000 2.505 133 S HA 0.412 4.881 4.470 -0.002 0.000 0.276 133 S C 0.243 174.815 174.600 -0.047 0.000 1.274 133 S CA -0.945 57.236 58.200 -0.033 0.000 1.053 133 S CB 0.150 63.328 63.200 -0.037 0.000 0.919 133 S HN 0.762 nan 8.310 nan 0.000 0.490 134 N N 1.786 120.456 118.700 -0.050 0.000 2.483 134 N HA 0.198 4.937 4.740 -0.002 0.000 0.269 134 N C 0.723 176.181 175.510 -0.086 0.000 1.209 134 N CA -0.839 52.166 53.050 -0.074 0.000 0.969 134 N CB 0.564 39.003 38.487 -0.079 0.000 1.173 134 N HN 0.580 nan 8.380 nan 0.000 0.475 135 K N 0.482 120.787 120.400 -0.158 0.000 2.034 135 K HA -0.219 4.100 4.320 -0.002 0.000 0.214 135 K C 1.498 178.060 176.600 -0.062 0.000 1.051 135 K CA 1.958 58.116 56.287 -0.214 0.000 0.931 135 K CB -0.334 31.834 32.500 -0.553 0.000 0.715 135 K HN 0.650 nan 8.250 nan 0.000 0.446 136 S N 0.985 116.714 115.700 0.050 0.000 2.374 136 S HA -0.185 4.284 4.470 -0.002 0.000 0.227 136 S C 1.705 176.398 174.600 0.154 0.000 1.037 136 S CA 1.609 59.934 58.200 0.209 0.000 1.024 136 S CB -0.283 63.031 63.200 0.191 0.000 0.861 136 S HN 0.411 nan 8.310 nan 0.000 0.456 137 E N 0.609 120.864 120.200 0.092 0.000 2.106 137 E HA -0.087 4.262 4.350 -0.002 0.000 0.192 137 E C 2.417 179.068 176.600 0.084 0.000 0.984 137 E CA 0.706 57.184 56.400 0.129 0.000 0.806 137 E CB -0.047 29.708 29.700 0.091 0.000 0.750 137 E HN 0.418 nan 8.360 nan 0.000 0.458 138 R N -0.000 120.514 120.500 0.024 0.000 2.073 138 R HA -0.014 4.325 4.340 -0.002 0.000 0.229 138 R C 2.367 178.669 176.300 0.004 0.000 1.120 138 R CA 1.195 57.286 56.100 -0.014 0.000 0.967 138 R CB -0.133 30.138 30.300 -0.048 0.000 0.862 138 R HN 0.151 nan 8.270 nan 0.000 0.436 139 M N 0.433 120.056 119.600 0.037 0.000 2.117 139 M HA -0.148 4.331 4.480 -0.002 0.000 0.262 139 M C 2.004 178.341 176.300 0.062 0.000 1.065 139 M CA 1.591 56.923 55.300 0.054 0.000 1.114 139 M CB -0.149 32.514 32.600 0.105 0.000 1.361 139 M HN 0.124 nan 8.290 nan 0.000 0.408 140 L N -0.469 120.812 121.223 0.096 0.000 2.456 140 L HA -0.006 4.334 4.340 -0.002 0.000 0.224 140 L C 1.414 178.346 176.870 0.103 0.000 1.148 140 L CA 0.545 55.446 54.840 0.102 0.000 0.825 140 L CB -0.802 41.340 42.059 0.139 0.000 0.937 140 L HN 0.652 nan 8.230 nan 0.000 0.450 141 G N -0.798 108.048 108.800 0.077 0.000 2.153 141 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.252 141 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.252 141 G C 0.138 175.112 174.900 0.124 0.000 0.994 141 G CA 0.053 45.180 45.100 0.045 0.000 0.698 141 G HN 0.367 nan 8.290 nan 0.000 0.521 142 Y N 1.392 121.695 120.300 0.006 0.000 2.767 142 Y HA 0.502 5.051 4.550 -0.002 0.000 0.354 142 Y C 0.797 176.695 175.900 -0.003 0.000 1.292 142 Y CA -0.363 57.748 58.100 0.019 0.000 1.749 142 Y CB 0.000 38.494 38.460 0.056 0.000 1.841 142 Y HN 0.544 nan 8.280 nan 0.000 0.454 143 G N 0.725 109.451 108.800 -0.124 0.000 2.720 143 G HA2 0.342 4.301 3.960 -0.002 0.000 0.295 143 G HA3 0.342 4.301 3.960 -0.002 0.000 0.295 143 G C -1.350 173.450 174.900 -0.168 0.000 1.437 143 G CA -0.915 44.077 45.100 -0.181 0.000 0.886 143 G HN 0.106 nan 8.290 nan 0.000 0.509 144 T N 1.784 116.244 114.554 -0.157 0.000 2.749 144 T HA 0.326 4.676 4.350 -0.002 0.000 0.295 144 T C 0.374 174.983 174.700 -0.151 0.000 0.936 144 T CA -0.174 61.852 62.100 -0.123 0.000 1.060 144 T CB 1.136 69.953 68.868 -0.085 0.000 0.904 144 T HN 0.496 nan 8.240 nan 0.000 0.500 145 L N 5.096 126.185 121.223 -0.224 0.000 2.455 145 L HA 0.285 4.624 4.340 -0.002 0.000 0.272 145 L C 0.377 177.051 176.870 -0.326 0.000 1.174 145 L CA 0.291 54.855 54.840 -0.461 0.000 0.869 145 L CB -0.916 40.748 42.059 -0.658 0.000 1.130 145 L HN 0.872 nan 8.230 nan 0.000 0.474 146 F N 2.320 122.248 119.950 -0.037 0.000 3.034 146 F HA -0.304 4.222 4.527 -0.002 0.000 0.286 146 F C 1.249 177.018 175.800 -0.051 0.000 0.804 146 F CA 0.332 58.303 58.000 -0.047 0.000 1.161 146 F CB -1.991 36.985 39.000 -0.041 0.000 1.317 146 F HN 0.694 nan 8.300 nan 0.000 0.453 147 G N 0.678 109.515 108.800 0.060 0.000 2.667 147 G HA2 0.106 4.065 3.960 -0.002 0.000 0.209 147 G HA3 0.106 4.065 3.960 -0.002 0.000 0.209 147 G C 0.818 175.724 174.900 0.010 0.000 1.963 147 G CA 0.436 45.544 45.100 0.014 0.000 0.728 147 G HN 0.283 nan 8.290 nan 0.000 0.807 148 D N 0.543 120.928 120.400 -0.025 0.000 2.349 148 D HA 0.048 4.687 4.640 -0.002 0.000 0.224 148 D C 1.910 178.201 176.300 -0.016 0.000 1.029 148 D CA 0.224 54.213 54.000 -0.019 0.000 0.879 148 D CB 0.316 41.087 40.800 -0.048 0.000 0.906 148 D HN 0.314 nan 8.370 nan 0.000 0.528 149 L N 0.230 121.435 121.223 -0.030 0.000 2.616 149 L HA 0.276 4.616 4.340 -0.002 0.000 0.229 149 L C 1.086 177.965 176.870 0.014 0.000 1.110 149 L CA -0.190 54.629 54.840 -0.036 0.000 0.884 149 L CB 0.280 42.277 42.059 -0.103 0.000 1.115 149 L HN -0.063 nan 8.230 nan 0.000 0.481 150 A N 0.813 123.672 122.820 0.065 0.000 2.376 150 A HA 0.480 4.799 4.320 -0.002 0.000 0.298 150 A C -0.041 177.666 177.584 0.205 0.000 1.271 150 A CA -0.429 51.691 52.037 0.139 0.000 0.926 150 A CB -0.597 18.495 19.000 0.153 0.000 1.141 150 A HN 0.475 nan 8.150 nan 0.000 0.539 151 C N -0.516 118.896 119.300 0.187 0.000 3.321 151 C HA 0.835 5.294 4.460 -0.002 0.000 0.329 151 C C 1.091 176.169 174.990 0.146 0.000 1.394 151 C CA 0.046 59.167 59.018 0.173 0.000 1.291 151 C CB 1.378 29.163 27.740 0.074 0.000 1.606 151 C HN 1.172 nan 8.230 nan 0.000 0.463 152 A N 0.374 123.237 122.820 0.072 0.000 1.956 152 A HA 0.624 4.943 4.320 -0.002 0.000 0.212 152 A C 0.551 178.143 177.584 0.013 0.000 1.188 152 A CA 0.809 52.865 52.037 0.032 0.000 0.675 152 A CB -0.190 18.770 19.000 -0.066 0.000 0.845 152 A HN 0.832 nan 8.150 nan 0.000 0.455 153 I N -0.514 120.056 120.570 -0.000 0.000 2.769 153 I HA 0.335 4.504 4.170 -0.002 0.000 0.298 153 I C -1.346 174.818 176.117 0.078 0.000 1.128 153 I CA -0.786 60.539 61.300 0.042 0.000 1.031 153 I CB 2.366 40.340 38.000 -0.044 0.000 1.235 153 I HN 0.083 nan 8.210 nan 0.000 0.423 154 N N 6.024 124.818 118.700 0.157 0.000 2.480 154 N HA 0.381 5.120 4.740 -0.002 0.000 0.289 154 N C -2.220 173.377 175.510 0.146 0.000 1.073 154 N CA -1.720 51.391 53.050 0.100 0.000 0.885 154 N CB 2.816 41.326 38.487 0.038 0.000 1.421 154 N HN 0.294 nan 8.380 nan 0.000 0.503 155 P HA 0.058 nan 4.420 nan 0.000 0.231 155 P C 0.885 178.151 177.300 -0.057 0.000 1.168 155 P CA 0.502 63.650 63.100 0.081 0.000 0.779 155 P CB 0.470 32.231 31.700 0.102 0.000 0.844 156 I N -3.911 116.627 120.570 -0.055 0.000 3.833 156 I HA 0.411 4.580 4.170 -0.002 0.000 0.328 156 I C 1.242 177.299 176.117 -0.099 0.000 1.554 156 I CA -0.401 60.855 61.300 -0.074 0.000 1.116 156 I CB -0.870 37.098 38.000 -0.053 0.000 1.182 156 I HN -0.257 nan 8.210 nan 0.000 0.459 157 G N 1.127 109.864 108.800 -0.105 0.000 2.598 157 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.215 157 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.215 157 G C 0.937 175.731 174.900 -0.175 0.000 1.131 157 G CA 0.280 45.310 45.100 -0.116 0.000 0.785 157 G HN 0.356 nan 8.290 nan 0.000 0.539 158 E N 0.014 120.093 120.200 -0.200 0.000 2.496 158 E HA 0.296 4.645 4.350 -0.002 0.000 0.202 158 E C -0.290 176.114 176.600 -0.327 0.000 1.021 158 E CA -0.096 56.145 56.400 -0.264 0.000 1.015 158 E CB 0.435 30.011 29.700 -0.206 0.000 1.102 158 E HN 0.311 nan 8.360 nan 0.000 0.452 159 L N 0.815 121.860 121.223 -0.297 0.000 2.349 159 L HA 0.418 4.757 4.340 -0.002 0.000 0.278 159 L C -0.045 176.674 176.870 -0.251 0.000 0.996 159 L CA -0.848 53.852 54.840 -0.233 0.000 0.825 159 L CB 1.062 43.072 42.059 -0.082 0.000 1.243 159 L HN -0.075 nan 8.230 nan 0.000 0.412 160 F N 1.783 121.729 119.950 -0.006 0.000 2.545 160 F HA 0.004 4.530 4.527 -0.002 0.000 0.348 160 F C 1.625 177.399 175.800 -0.043 0.000 1.163 160 F CA -0.089 57.902 58.000 -0.016 0.000 1.331 160 F CB 0.475 39.483 39.000 0.014 0.000 1.138 160 F HN 0.477 nan 8.300 nan 0.000 0.602 161 K N 0.839 121.270 120.400 0.051 0.000 2.127 161 K HA -0.231 4.088 4.320 -0.002 0.000 0.208 161 K C 1.929 178.532 176.600 0.004 0.000 1.047 161 K CA 2.386 58.581 56.287 -0.154 0.000 0.927 161 K CB -0.598 31.473 32.500 -0.716 0.000 0.716 161 K HN 0.839 nan 8.250 nan 0.000 0.450 162 T N -1.603 113.017 114.554 0.111 0.000 2.737 162 T HA -0.104 4.245 4.350 -0.002 0.000 0.265 162 T C 1.561 176.396 174.700 0.224 0.000 1.038 162 T CA 1.384 63.590 62.100 0.178 0.000 1.144 162 T CB -0.395 68.576 68.868 0.171 0.000 0.866 162 T HN 0.374 nan 8.240 nan 0.000 0.434 163 E N 0.912 121.263 120.200 0.253 0.000 2.268 163 E HA -0.016 4.333 4.350 -0.002 0.000 0.195 163 E C 2.318 179.065 176.600 0.244 0.000 0.995 163 E CA 0.649 57.237 56.400 0.314 0.000 0.836 163 E CB -0.285 29.579 29.700 0.273 0.000 0.763 163 E HN 0.377 nan 8.360 nan 0.000 0.491 164 V N 0.864 120.864 119.914 0.143 0.000 2.255 164 V HA -0.267 3.852 4.120 -0.002 0.000 0.243 164 V C 2.128 178.254 176.094 0.054 0.000 1.038 164 V CA 1.895 64.240 62.300 0.076 0.000 1.008 164 V CB -0.662 31.178 31.823 0.028 0.000 0.645 164 V HN 0.291 nan 8.190 nan 0.000 0.449 165 Y N 1.056 121.339 120.300 -0.029 0.000 2.193 165 Y HA -0.247 4.302 4.550 -0.001 0.000 0.285 165 Y C 2.577 178.425 175.900 -0.087 0.000 1.166 165 Y CA 2.171 60.244 58.100 -0.045 0.000 1.181 165 Y CB -0.180 38.264 38.460 -0.026 0.000 0.976 165 Y HN 0.220 nan 8.280 nan 0.000 0.520 166 E N 0.352 120.368 120.200 -0.307 0.000 2.107 166 E HA -0.151 4.198 4.350 -0.002 0.000 0.191 166 E C 2.194 178.392 176.600 -0.670 0.000 0.982 166 E CA 1.068 57.118 56.400 -0.584 0.000 0.809 166 E CB -0.445 28.951 29.700 -0.507 0.000 0.756 166 E HN 0.576 nan 8.360 nan 0.000 0.459 167 L N 0.741 121.713 121.223 -0.419 0.000 2.083 167 L HA -0.069 4.270 4.340 -0.002 0.000 0.209 167 L C 2.182 178.940 176.870 -0.187 0.000 1.083 167 L CA 2.354 57.076 54.840 -0.196 0.000 0.752 167 L CB -0.858 41.255 42.059 0.089 0.000 0.899 167 L HN 0.017 nan 8.230 nan 0.000 0.433 168 A N -0.242 122.456 122.820 -0.204 0.000 1.940 168 A HA -0.242 4.077 4.320 -0.002 0.000 0.219 168 A C 2.489 179.956 177.584 -0.194 0.000 1.176 168 A CA 1.852 53.787 52.037 -0.171 0.000 0.631 168 A CB -0.632 18.279 19.000 -0.149 0.000 0.814 168 A HN 0.536 nan 8.150 nan 0.000 0.446 169 R N -1.278 119.033 120.500 -0.315 0.000 2.083 169 R HA -0.156 4.183 4.340 -0.002 0.000 0.237 169 R C 2.326 178.529 176.300 -0.162 0.000 1.137 169 R CA 1.748 57.690 56.100 -0.264 0.000 0.951 169 R CB -0.203 29.880 30.300 -0.362 0.000 0.851 169 R HN 0.357 nan 8.270 nan 0.000 0.434 170 R N 0.754 121.149 120.500 -0.176 0.000 2.328 170 R HA 0.019 4.358 4.340 -0.002 0.000 0.207 170 R C 1.383 177.659 176.300 -0.039 0.000 1.056 170 R CA 0.956 57.003 56.100 -0.089 0.000 1.016 170 R CB -0.212 30.046 30.300 -0.069 0.000 0.872 170 R HN 0.270 nan 8.270 nan 0.000 0.471 171 L N -0.125 121.067 121.223 -0.052 0.000 2.567 171 L HA 0.142 4.481 4.340 -0.002 0.000 0.225 171 L C -0.105 176.802 176.870 0.062 0.000 1.119 171 L CA -0.023 54.805 54.840 -0.020 0.000 0.871 171 L CB -0.083 41.928 42.059 -0.080 0.000 1.036 171 L HN 0.233 nan 8.230 nan 0.000 0.459 172 N N 1.089 119.815 118.700 0.044 0.000 2.756 172 N HA -0.154 4.585 4.740 -0.002 0.000 0.248 172 N C -0.277 175.335 175.510 0.170 0.000 1.062 172 N CA 0.519 53.624 53.050 0.092 0.000 0.696 172 N CB -0.938 37.622 38.487 0.122 0.000 0.946 172 N HN 0.117 nan 8.380 nan 0.000 0.548 173 I N 1.004 121.629 120.570 0.093 0.000 2.496 173 I HA 0.159 4.328 4.170 -0.002 0.000 0.285 173 I C -1.419 174.751 176.117 0.088 0.000 1.080 173 I CA -1.720 59.648 61.300 0.114 0.000 1.404 173 I CB -0.013 38.003 38.000 0.026 0.000 1.403 173 I HN -0.126 nan 8.210 nan 0.000 0.539 174 P HA -0.049 nan 4.420 nan 0.000 0.259 174 P C 0.579 177.910 177.300 0.052 0.000 1.163 174 P CA 0.299 63.436 63.100 0.063 0.000 0.760 174 P CB 0.362 32.100 31.700 0.063 0.000 0.762 175 K N 2.715 123.139 120.400 0.040 0.000 2.281 175 K HA -0.221 4.098 4.320 -0.002 0.000 0.203 175 K C 1.679 178.313 176.600 0.056 0.000 1.046 175 K CA 1.213 57.529 56.287 0.049 0.000 0.938 175 K CB -0.047 32.475 32.500 0.038 0.000 0.737 175 K HN 0.247 nan 8.250 nan 0.000 0.458 176 K N 1.352 121.779 120.400 0.044 0.000 2.211 176 K HA -0.070 4.249 4.320 -0.002 0.000 0.203 176 K C 1.619 178.248 176.600 0.048 0.000 1.050 176 K CA 0.927 57.237 56.287 0.039 0.000 0.945 176 K CB 0.056 32.572 32.500 0.027 0.000 0.732 176 K HN 0.007 nan 8.250 nan 0.000 0.451 177 I N 0.495 121.099 120.570 0.057 0.000 2.333 177 I HA -0.161 4.008 4.170 -0.002 0.000 0.246 177 I C 1.987 178.163 176.117 0.098 0.000 1.106 177 I CA 0.870 62.208 61.300 0.064 0.000 1.411 177 I CB -1.033 37.003 38.000 0.060 0.000 1.082 177 I HN 0.102 nan 8.210 nan 0.000 0.420 178 L N 0.764 122.068 121.223 0.135 0.000 1.948 178 L HA -0.209 4.131 4.340 -0.002 0.000 0.212 178 L C 2.193 179.173 176.870 0.183 0.000 1.074 178 L CA 1.653 56.655 54.840 0.270 0.000 0.753 178 L CB -1.117 41.125 42.059 0.305 0.000 0.888 178 L HN 0.168 nan 8.230 nan 0.000 0.432 179 N N 0.147 118.920 118.700 0.122 0.000 2.334 179 N HA -0.163 4.576 4.740 -0.002 0.000 0.187 179 N C 0.583 176.108 175.510 0.026 0.000 1.016 179 N CA 0.800 53.883 53.050 0.054 0.000 0.879 179 N CB -0.383 38.132 38.487 0.047 0.000 0.965 179 N HN 0.198 nan 8.380 nan 0.000 0.438 180 K N 2.186 122.610 120.400 0.040 0.000 2.453 180 K HA 0.013 4.332 4.320 -0.002 0.000 0.280 180 K C -2.313 174.298 176.600 0.018 0.000 1.045 180 K CA -1.200 55.105 56.287 0.029 0.000 1.059 180 K CB 0.457 32.980 32.500 0.037 0.000 0.901 180 K HN 0.058 nan 8.250 nan 0.000 0.475 181 P HA 0.113 nan 4.420 nan 0.000 0.271 181 P C -2.563 174.760 177.300 0.039 0.000 1.216 181 P CA -1.196 61.911 63.100 0.013 0.000 0.771 181 P CB 0.123 31.826 31.700 0.006 0.000 0.864 182 P HA 0.056 nan 4.420 nan 0.000 0.261 182 P C -0.187 177.177 177.300 0.106 0.000 1.173 182 P CA 0.816 63.996 63.100 0.134 0.000 0.760 182 P CB 0.220 32.094 31.700 0.290 0.000 0.783 183 S N 2.127 117.891 115.700 0.107 0.000 2.511 183 S HA 0.438 4.907 4.470 -0.002 0.000 0.283 183 S C 0.631 175.266 174.600 0.059 0.000 1.078 183 S CA -0.063 58.185 58.200 0.080 0.000 0.994 183 S CB 0.081 63.297 63.200 0.026 0.000 1.171 183 S HN 0.367 nan 8.310 nan 0.000 0.444 184 A N 3.220 126.094 122.820 0.090 0.000 2.178 184 A HA 0.232 4.551 4.320 -0.002 0.000 0.218 184 A C 0.626 178.153 177.584 -0.096 0.000 1.157 184 A CA 1.167 53.194 52.037 -0.017 0.000 0.689 184 A CB -0.942 17.976 19.000 -0.137 0.000 0.787 184 A HN 1.198 nan 8.150 nan 0.000 0.465 185 D N -2.521 117.806 120.400 -0.123 0.000 5.070 185 D HA -0.123 4.516 4.640 -0.002 0.000 0.239 185 D C 0.237 176.400 176.300 -0.229 0.000 1.194 185 D CA 0.836 54.736 54.000 -0.168 0.000 1.284 185 D CB -0.642 40.106 40.800 -0.086 0.000 0.729 185 D HN 0.306 nan 8.370 nan 0.000 0.365 186 L N 1.590 122.562 121.223 -0.419 0.000 3.467 186 L HA 0.312 4.651 4.340 -0.002 0.000 0.315 186 L C 0.416 177.179 176.870 -0.180 0.000 1.184 186 L CA -0.293 54.340 54.840 -0.345 0.000 1.124 186 L CB 0.112 41.922 42.059 -0.416 0.000 1.585 186 L HN 0.480 nan 8.230 nan 0.000 0.617 187 F N -3.453 116.526 119.950 0.049 0.000 4.352 187 F HA 0.445 4.972 4.527 -0.000 0.000 0.332 187 F C -0.685 175.143 175.800 0.046 0.000 0.995 187 F CA -1.199 56.832 58.000 0.053 0.000 0.821 187 F CB -0.217 38.819 39.000 0.060 0.000 1.876 187 F HN -0.453 nan 8.300 nan 0.000 0.496 188 V N 0.957 121.178 119.914 0.511 0.000 2.644 188 V HA 0.521 4.640 4.120 -0.002 0.000 0.295 188 V C 1.134 177.404 176.094 0.294 0.000 1.053 188 V CA -0.089 62.381 62.300 0.283 0.000 0.987 188 V CB 0.548 32.484 31.823 0.189 0.000 1.006 188 V HN 1.495 nan 8.190 nan 0.000 0.472 189 G N 2.398 111.289 108.800 0.151 0.000 2.309 189 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.286 189 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.286 189 G C 0.379 175.354 174.900 0.126 0.000 1.002 189 G CA 1.091 46.261 45.100 0.118 0.000 0.786 189 G HN 0.778 nan 8.290 nan 0.000 0.511 190 Q N -0.275 119.581 119.800 0.092 0.000 2.306 190 Q HA 0.599 4.938 4.340 -0.002 0.000 0.241 190 Q C -0.051 175.950 176.000 0.002 0.000 0.948 190 Q CA 0.289 56.107 55.803 0.025 0.000 0.886 190 Q CB 1.025 29.552 28.738 -0.352 0.000 1.227 190 Q HN 0.437 nan 8.270 nan 0.000 0.457 191 S N 1.239 116.955 115.700 0.027 0.000 2.565 191 S HA 0.147 4.616 4.470 -0.002 0.000 0.274 191 S C -0.868 173.740 174.600 0.013 0.000 1.144 191 S CA -0.599 57.616 58.200 0.025 0.000 0.849 191 S CB 1.132 64.337 63.200 0.008 0.000 1.103 191 S HN 0.761 nan 8.310 nan 0.000 0.455 192 D N 1.720 122.129 120.400 0.015 0.000 2.097 192 D HA -0.004 4.635 4.640 -0.002 0.000 0.197 192 D C 1.350 177.527 176.300 -0.206 0.000 0.984 192 D CA 1.034 54.970 54.000 -0.106 0.000 0.826 192 D CB 0.039 40.855 40.800 0.028 0.000 0.973 192 D HN 0.722 nan 8.370 nan 0.000 0.460 193 E N -0.046 120.054 120.200 -0.167 0.000 2.533 193 E HA -0.105 4.244 4.350 -0.002 0.000 0.201 193 E C 1.065 177.564 176.600 -0.168 0.000 1.097 193 E CA 0.507 56.789 56.400 -0.196 0.000 0.887 193 E CB 0.182 29.796 29.700 -0.143 0.000 0.855 193 E HN 0.210 nan 8.360 nan 0.000 0.540 194 K N -0.341 119.980 120.400 -0.132 0.000 2.286 194 K HA -0.011 4.308 4.320 -0.002 0.000 0.203 194 K C 1.371 177.907 176.600 -0.107 0.000 1.078 194 K CA 0.963 57.191 56.287 -0.098 0.000 0.957 194 K CB 0.293 32.776 32.500 -0.030 0.000 1.018 194 K HN 0.077 nan 8.250 nan 0.000 0.484 195 D N 0.336 120.675 120.400 -0.101 0.000 2.348 195 D HA -0.039 4.601 4.640 -0.002 0.000 0.211 195 D C 1.563 177.768 176.300 -0.159 0.000 0.998 195 D CA 0.468 54.418 54.000 -0.084 0.000 0.873 195 D CB 0.091 40.888 40.800 -0.005 0.000 0.925 195 D HN 0.088 nan 8.370 nan 0.000 0.524 196 L N -0.789 120.293 121.223 -0.234 0.000 2.286 196 L HA 0.391 4.730 4.340 -0.002 0.000 0.203 196 L C 1.946 178.612 176.870 -0.340 0.000 1.068 196 L CA 0.630 55.338 54.840 -0.221 0.000 0.811 196 L CB -0.065 41.849 42.059 -0.243 0.000 0.989 196 L HN 0.345 nan 8.230 nan 0.000 0.467 197 G N -0.925 107.598 108.800 -0.463 0.000 2.194 197 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.236 197 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.236 197 G C -0.121 174.155 174.900 -1.040 0.000 0.987 197 G CA -0.053 44.560 45.100 -0.811 0.000 0.635 197 G HN 0.281 nan 8.290 nan 0.000 0.520 198 Y N 0.183 120.392 120.300 -0.153 0.000 2.588 198 Y HA 0.674 5.223 4.550 -0.001 0.000 0.343 198 Y C -2.320 173.436 175.900 -0.240 0.000 1.065 198 Y CA -2.334 55.674 58.100 -0.152 0.000 1.038 198 Y CB 1.566 39.955 38.460 -0.118 0.000 1.297 198 Y HN 0.012 nan 8.280 nan 0.000 0.467 199 P HA 0.098 nan 4.420 nan 0.000 0.276 199 P C -0.237 176.961 177.300 -0.170 0.000 1.252 199 P CA -0.223 62.791 63.100 -0.143 0.000 0.802 199 P CB 1.191 32.864 31.700 -0.046 0.000 1.035 200 Y N -0.034 120.277 120.300 0.018 0.000 2.574 200 Y HA -0.126 4.424 4.550 -0.001 0.000 0.294 200 Y C 2.481 178.390 175.900 0.015 0.000 1.142 200 Y CA 1.606 59.718 58.100 0.021 0.000 1.314 200 Y CB -0.864 37.609 38.460 0.022 0.000 0.991 200 Y HN 0.339 nan 8.280 nan 0.000 0.555 201 S N -2.404 113.360 115.700 0.107 0.000 2.562 201 S HA -0.004 4.465 4.470 -0.002 0.000 0.221 201 S C 1.677 176.307 174.600 0.049 0.000 0.975 201 S CA 0.689 58.933 58.200 0.072 0.000 0.918 201 S CB -0.407 62.820 63.200 0.045 0.000 0.772 201 S HN 0.192 nan 8.310 nan 0.000 0.531 202 V N 1.211 121.148 119.914 0.038 0.000 2.788 202 V HA 0.198 4.318 4.120 -0.002 0.000 0.241 202 V C 2.112 178.213 176.094 0.010 0.000 1.083 202 V CA 0.527 62.839 62.300 0.020 0.000 1.103 202 V CB -0.375 31.452 31.823 0.007 0.000 0.800 202 V HN 0.401 nan 8.190 nan 0.000 0.476 203 I N 0.566 121.141 120.570 0.007 0.000 2.193 203 I HA -0.167 4.002 4.170 -0.002 0.000 0.240 203 I C 2.207 178.338 176.117 0.023 0.000 1.084 203 I CA 1.673 62.978 61.300 0.009 0.000 1.365 203 I CB -0.513 37.511 38.000 0.041 0.000 1.064 203 I HN 0.272 nan 8.210 nan 0.000 0.410 204 D N 1.539 121.982 120.400 0.072 0.000 2.106 204 D HA -0.160 4.479 4.640 -0.002 0.000 0.191 204 D C -0.577 175.597 176.300 -0.209 0.000 0.997 204 D CA 1.750 55.709 54.000 -0.068 0.000 0.834 204 D CB -1.702 39.093 40.800 -0.007 0.000 0.956 204 D HN 0.291 nan 8.370 nan 0.000 0.448 205 P HA -0.181 nan 4.420 nan 0.000 0.216 205 P C 1.767 179.044 177.300 -0.038 0.000 1.154 205 P CA 1.038 64.124 63.100 -0.024 0.000 0.865 205 P CB 0.047 31.811 31.700 0.106 0.000 0.789 206 L N -0.600 120.560 121.223 -0.104 0.000 2.141 206 L HA -0.053 4.286 4.340 -0.002 0.000 0.209 206 L C 2.501 179.201 176.870 -0.283 0.000 1.094 206 L CA 1.449 56.017 54.840 -0.452 0.000 0.763 206 L CB -1.472 40.264 42.059 -0.538 0.000 0.908 206 L HN -0.174 nan 8.230 nan 0.000 0.437 207 L N -0.863 120.231 121.223 -0.216 0.000 2.201 207 L HA -0.177 4.162 4.340 -0.002 0.000 0.212 207 L C 2.434 179.206 176.870 -0.164 0.000 1.105 207 L CA 1.097 55.855 54.840 -0.136 0.000 0.775 207 L CB -0.650 41.373 42.059 -0.059 0.000 0.913 207 L HN 0.227 nan 8.230 nan 0.000 0.440 208 K N -0.121 120.069 120.400 -0.349 0.000 2.148 208 K HA -0.126 4.193 4.320 -0.002 0.000 0.204 208 K C 1.441 178.007 176.600 -0.057 0.000 1.050 208 K CA 1.129 57.272 56.287 -0.240 0.000 0.942 208 K CB -0.042 32.291 32.500 -0.278 0.000 0.724 208 K HN 0.311 nan 8.250 nan 0.000 0.446 209 D N 0.712 121.073 120.400 -0.065 0.000 2.240 209 D HA 0.004 4.643 4.640 -0.002 0.000 0.206 209 D C 1.899 178.231 176.300 0.053 0.000 0.963 209 D CA 0.702 54.694 54.000 -0.013 0.000 0.863 209 D CB 0.121 40.910 40.800 -0.019 0.000 0.973 209 D HN 0.151 nan 8.370 nan 0.000 0.501 210 I N 0.746 121.357 120.570 0.068 0.000 2.315 210 I HA -0.195 3.974 4.170 -0.002 0.000 0.248 210 I C 1.302 177.543 176.117 0.207 0.000 1.117 210 I CA 0.888 62.315 61.300 0.210 0.000 1.404 210 I CB 0.034 38.074 38.000 0.066 0.000 1.071 210 I HN -0.166 nan 8.210 nan 0.000 0.419 211 E N 0.724 121.004 120.200 0.133 0.000 2.364 211 E HA 0.323 4.672 4.350 -0.002 0.000 0.270 211 E C 0.307 176.959 176.600 0.086 0.000 1.398 211 E CA 0.168 56.646 56.400 0.131 0.000 1.721 211 E CB 0.136 29.950 29.700 0.191 0.000 1.525 211 E HN 0.360 nan 8.360 nan 0.000 0.446 212 A N 0.335 123.181 122.820 0.044 0.000 2.004 212 A HA 0.193 4.512 4.320 -0.002 0.000 0.175 212 A C 0.998 178.531 177.584 -0.086 0.000 1.902 212 A CA -0.072 51.960 52.037 -0.009 0.000 1.457 212 A CB -0.046 18.949 19.000 -0.007 0.000 1.593 212 A HN 0.311 nan 8.150 nan 0.000 0.363 213 L N -1.379 119.742 121.223 -0.170 0.000 2.356 213 L HA 0.311 4.650 4.340 -0.002 0.000 0.193 213 L C 0.438 177.009 176.870 -0.498 0.000 1.087 213 L CA 0.595 55.164 54.840 -0.451 0.000 0.817 213 L CB -0.184 41.369 42.059 -0.844 0.000 1.035 213 L HN 0.318 nan 8.230 nan 0.000 0.482 214 F N 0.983 120.928 119.950 -0.009 0.000 2.733 214 F HA 0.165 4.691 4.527 -0.001 0.000 0.344 214 F C 1.596 177.396 175.800 0.000 0.000 1.179 214 F CA -0.446 57.550 58.000 -0.006 0.000 1.316 214 F CB -0.445 38.549 39.000 -0.010 0.000 1.577 214 F HN 0.051 nan 8.300 nan 0.000 0.591 215 Q N 1.264 121.108 119.800 0.074 0.000 2.029 215 Q HA -0.194 4.145 4.340 -0.002 0.000 0.209 215 Q C 1.438 177.481 176.000 0.072 0.000 0.999 215 Q CA 2.854 58.693 55.803 0.060 0.000 0.857 215 Q CB -0.256 28.494 28.738 0.019 0.000 0.926 215 Q HN 0.469 nan 8.270 nan 0.000 0.415 216 T N -0.607 113.988 114.554 0.068 0.000 2.986 216 T HA 0.186 4.535 4.350 -0.002 0.000 0.264 216 T C -0.459 174.286 174.700 0.075 0.000 0.964 216 T CA -0.122 62.015 62.100 0.062 0.000 0.895 216 T CB 0.395 69.287 68.868 0.040 0.000 1.163 216 T HN 0.347 nan 8.240 nan 0.000 0.517 217 K N 2.677 123.139 120.400 0.103 0.000 2.118 217 K HA 0.521 4.840 4.320 -0.002 0.000 0.267 217 K C -2.795 173.898 176.600 0.156 0.000 0.991 217 K CA -2.098 54.258 56.287 0.116 0.000 0.916 217 K CB 0.132 32.699 32.500 0.112 0.000 1.041 217 K HN -0.105 nan 8.250 nan 0.000 0.455 218 P HA -0.088 nan 4.420 nan 0.000 0.266 218 P C -0.242 177.046 177.300 -0.020 0.000 1.186 218 P CA 0.272 63.392 63.100 0.033 0.000 0.767 218 P CB 0.436 32.146 31.700 0.017 0.000 0.820 219 I N 1.906 122.324 120.570 -0.254 0.000 2.575 219 I HA 0.076 4.245 4.170 -0.002 0.000 0.285 219 I C 1.042 176.857 176.117 -0.502 0.000 1.085 219 I CA 0.430 61.265 61.300 -0.776 0.000 1.403 219 I CB 0.304 37.910 38.000 -0.657 0.000 1.409 219 I HN 0.325 nan 8.210 nan 0.000 0.557 220 D N 4.833 124.879 120.400 -0.591 0.000 2.462 220 D HA 0.105 4.744 4.640 -0.002 0.000 0.245 220 D C 1.069 177.298 176.300 -0.118 0.000 1.122 220 D CA -0.355 53.560 54.000 -0.143 0.000 0.864 220 D CB 1.521 42.393 40.800 0.121 0.000 1.098 220 D HN 0.698 nan 8.370 nan 0.000 0.541 221 T N 1.417 115.905 114.554 -0.110 0.000 2.778 221 T HA -0.263 4.086 4.350 -0.002 0.000 0.269 221 T C 1.473 176.173 174.700 0.000 0.000 1.050 221 T CA 1.327 63.387 62.100 -0.067 0.000 1.137 221 T CB 0.083 68.918 68.868 -0.056 0.000 0.860 221 T HN 0.371 nan 8.240 nan 0.000 0.468 222 E N 1.809 122.021 120.200 0.020 0.000 2.017 222 E HA -0.131 4.218 4.350 -0.002 0.000 0.193 222 E C 2.337 178.982 176.600 0.076 0.000 0.997 222 E CA 2.077 58.503 56.400 0.043 0.000 0.804 222 E CB -1.254 28.469 29.700 0.039 0.000 0.757 222 E HN 0.454 nan 8.360 nan 0.000 0.448 223 T N -0.664 113.960 114.554 0.116 0.000 3.139 223 T HA -0.016 4.333 4.350 -0.002 0.000 0.267 223 T C 1.525 176.336 174.700 0.184 0.000 1.164 223 T CA 0.847 63.037 62.100 0.150 0.000 1.075 223 T CB -0.271 68.716 68.868 0.198 0.000 0.904 223 T HN 0.168 nan 8.240 nan 0.000 0.540 224 L N -0.246 121.076 121.223 0.165 0.000 2.221 224 L HA 0.320 4.659 4.340 -0.002 0.000 0.202 224 L C 3.000 179.983 176.870 0.187 0.000 1.074 224 L CA 0.793 55.728 54.840 0.159 0.000 0.795 224 L CB -0.510 41.577 42.059 0.046 0.000 0.960 224 L HN 0.252 nan 8.230 nan 0.000 0.458 225 A N -0.356 122.540 122.820 0.126 0.000 2.019 225 A HA -0.228 4.091 4.320 -0.002 0.000 0.219 225 A C 2.129 179.770 177.584 0.095 0.000 1.164 225 A CA 1.328 53.433 52.037 0.114 0.000 0.644 225 A CB -0.363 18.674 19.000 0.062 0.000 0.805 225 A HN 0.473 nan 8.150 nan 0.000 0.449 226 Q N -0.462 119.392 119.800 0.090 0.000 2.124 226 Q HA -0.072 4.267 4.340 -0.002 0.000 0.202 226 Q C 1.931 177.970 176.000 0.065 0.000 0.977 226 Q CA 1.214 57.055 55.803 0.062 0.000 0.850 226 Q CB -0.308 28.463 28.738 0.055 0.000 0.901 226 Q HN 0.678 nan 8.270 nan 0.000 0.429 227 L N -0.798 120.500 121.223 0.125 0.000 2.201 227 L HA -0.040 4.299 4.340 -0.002 0.000 0.212 227 L C 0.829 177.711 176.870 0.021 0.000 1.105 227 L CA 0.856 55.774 54.840 0.130 0.000 0.775 227 L CB -0.151 42.076 42.059 0.279 0.000 0.913 227 L HN 0.421 nan 8.230 nan 0.000 0.440 228 G N -0.805 107.997 108.800 0.003 0.000 2.867 228 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.182 228 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.182 228 G C -0.968 173.631 174.900 -0.501 0.000 1.029 228 G CA -0.872 44.101 45.100 -0.211 0.000 1.093 228 G HN 0.090 nan 8.290 nan 0.000 0.585 229 Y N -0.063 120.221 120.300 -0.028 0.000 2.433 229 Y HA 0.490 5.039 4.550 -0.002 0.000 0.337 229 Y C 0.260 176.128 175.900 -0.054 0.000 1.026 229 Y CA -1.079 56.993 58.100 -0.047 0.000 1.037 229 Y CB 1.850 40.280 38.460 -0.050 0.000 1.245 229 Y HN 0.333 nan 8.280 nan 0.000 0.443 230 D N 1.854 122.290 120.400 0.059 0.000 2.548 230 D HA -0.114 4.525 4.640 -0.002 0.000 0.231 230 D C 1.106 177.413 176.300 0.012 0.000 1.142 230 D CA 0.705 54.710 54.000 0.008 0.000 0.866 230 D CB 1.099 41.879 40.800 -0.034 0.000 1.190 230 D HN 0.728 nan 8.370 nan 0.000 0.469 231 E N 2.848 123.051 120.200 0.005 0.000 2.017 231 E HA -0.149 4.200 4.350 -0.002 0.000 0.193 231 E C 1.926 178.517 176.600 -0.016 0.000 0.997 231 E CA 1.505 57.906 56.400 0.001 0.000 0.804 231 E CB -0.221 29.481 29.700 0.004 0.000 0.757 231 E HN 0.709 nan 8.360 nan 0.000 0.448 232 I N 0.667 121.230 120.570 -0.012 0.000 2.208 232 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 232 I C 2.407 178.491 176.117 -0.054 0.000 1.097 232 I CA 0.734 62.031 61.300 -0.005 0.000 1.363 232 I CB -0.377 37.646 38.000 0.038 0.000 1.051 232 I HN 0.275 nan 8.210 nan 0.000 0.413 233 L N 0.620 121.760 121.223 -0.139 0.000 2.191 233 L HA -0.146 4.193 4.340 -0.002 0.000 0.212 233 L C 2.325 179.082 176.870 -0.188 0.000 1.103 233 L CA 1.737 56.393 54.840 -0.307 0.000 0.769 233 L CB -0.311 41.515 42.059 -0.389 0.000 0.908 233 L HN 0.089 nan 8.230 nan 0.000 0.438 234 V N 0.444 120.294 119.914 -0.107 0.000 2.535 234 V HA -0.138 3.981 4.120 -0.002 0.000 0.246 234 V C 3.079 179.115 176.094 -0.097 0.000 1.045 234 V CA 1.760 63.997 62.300 -0.105 0.000 1.058 234 V CB -0.440 31.348 31.823 -0.059 0.000 0.689 234 V HN 0.536 nan 8.190 nan 0.000 0.461 235 K N 0.271 120.632 120.400 -0.065 0.000 2.167 235 K HA -0.095 4.225 4.320 -0.002 0.000 0.203 235 K C 1.881 178.458 176.600 -0.038 0.000 1.052 235 K CA 1.399 57.656 56.287 -0.050 0.000 0.956 235 K CB -0.854 31.629 32.500 -0.028 0.000 0.735 235 K HN 0.536 nan 8.250 nan 0.000 0.451 236 N N 0.801 119.483 118.700 -0.029 0.000 2.062 236 N HA -0.064 4.675 4.740 -0.002 0.000 0.191 236 N C 1.871 177.375 175.510 -0.011 0.000 1.042 236 N CA 1.697 54.749 53.050 0.003 0.000 0.845 236 N CB -0.138 38.382 38.487 0.055 0.000 1.024 236 N HN 0.447 nan 8.380 nan 0.000 0.424 237 I N 0.976 121.518 120.570 -0.046 0.000 2.091 237 I HA -0.299 3.870 4.170 -0.002 0.000 0.239 237 I C 2.198 178.285 176.117 -0.049 0.000 1.061 237 I CA 1.439 62.711 61.300 -0.048 0.000 1.317 237 I CB -0.841 37.104 38.000 -0.092 0.000 1.031 237 I HN 0.192 nan 8.210 nan 0.000 0.401 238 T N -0.085 114.419 114.554 -0.083 0.000 2.653 238 T HA -0.284 4.065 4.350 -0.002 0.000 0.268 238 T C 2.083 176.750 174.700 -0.055 0.000 1.035 238 T CA 2.117 64.159 62.100 -0.097 0.000 1.154 238 T CB -0.418 68.370 68.868 -0.134 0.000 0.862 238 T HN 0.391 nan 8.240 nan 0.000 0.441 239 S N 0.811 116.490 115.700 -0.035 0.000 2.351 239 S HA -0.183 4.286 4.470 -0.002 0.000 0.220 239 S C 2.250 176.856 174.600 0.011 0.000 1.035 239 S CA 1.024 59.218 58.200 -0.010 0.000 1.031 239 S CB -0.269 62.931 63.200 0.000 0.000 0.928 239 S HN 0.283 nan 8.310 nan 0.000 0.433 240 R N 0.800 121.311 120.500 0.018 0.000 2.134 240 R HA -0.144 4.195 4.340 -0.002 0.000 0.248 240 R C 2.276 178.600 176.300 0.040 0.000 1.143 240 R CA 1.948 58.071 56.100 0.038 0.000 0.957 240 R CB -1.430 28.893 30.300 0.038 0.000 0.867 240 R HN 0.571 nan 8.270 nan 0.000 0.441 241 I N 1.125 121.707 120.570 0.020 0.000 2.058 241 I HA -0.354 3.815 4.170 -0.002 0.000 0.235 241 I C 2.477 178.611 176.117 0.028 0.000 1.053 241 I CA 1.697 63.008 61.300 0.018 0.000 1.313 241 I CB -0.550 37.447 38.000 -0.006 0.000 1.039 241 I HN 0.244 nan 8.210 nan 0.000 0.396 242 Q N 0.441 120.251 119.800 0.017 0.000 2.297 242 Q HA -0.250 4.089 4.340 -0.002 0.000 0.208 242 Q C 2.040 178.081 176.000 0.069 0.000 0.981 242 Q CA 1.296 57.118 55.803 0.031 0.000 0.876 242 Q CB -0.252 28.490 28.738 0.007 0.000 0.921 242 Q HN 0.421 nan 8.270 nan 0.000 0.446 243 K N 0.362 120.807 120.400 0.075 0.000 2.432 243 K HA -0.006 4.313 4.320 -0.002 0.000 0.196 243 K C 0.776 177.506 176.600 0.217 0.000 1.038 243 K CA 0.632 56.988 56.287 0.115 0.000 0.986 243 K CB 0.409 32.962 32.500 0.089 0.000 0.782 243 K HN 0.163 nan 8.250 nan 0.000 0.485 244 N N -0.624 118.175 118.700 0.165 0.000 2.160 244 N HA 0.081 4.820 4.740 -0.002 0.000 0.226 244 N C 0.605 176.083 175.510 -0.052 0.000 1.256 244 N CA 0.262 53.367 53.050 0.092 0.000 0.890 244 N CB 1.187 39.674 38.487 0.001 0.000 1.116 244 N HN 0.070 nan 8.380 nan 0.000 0.517 245 A N 1.056 123.913 122.820 0.061 0.000 2.131 245 A HA -0.150 4.169 4.320 -0.002 0.000 0.220 245 A C 1.682 179.278 177.584 0.020 0.000 1.158 245 A CA 0.866 52.917 52.037 0.023 0.000 0.665 245 A CB -0.993 18.041 19.000 0.057 0.000 0.795 245 A HN 0.439 nan 8.150 nan 0.000 0.460 246 F N -0.572 119.371 119.950 -0.011 0.000 2.558 246 F HA 0.158 4.684 4.527 -0.002 0.000 0.298 246 F C 1.601 177.376 175.800 -0.042 0.000 1.119 246 F CA 0.958 58.948 58.000 -0.016 0.000 1.451 246 F CB -0.141 38.852 39.000 -0.011 0.000 1.091 246 F HN 0.029 nan 8.300 nan 0.000 0.563 247 K N 1.089 120.891 120.400 -0.997 0.000 2.155 247 K HA 0.084 4.403 4.320 -0.002 0.000 0.203 247 K C 1.341 177.716 176.600 -0.374 0.000 1.052 247 K CA 1.162 56.950 56.287 -0.832 0.000 0.948 247 K CB -0.178 31.858 32.500 -0.773 0.000 0.728 247 K HN 0.397 nan 8.250 nan 0.000 0.448 248 L N 0.777 121.859 121.223 -0.235 0.000 2.741 248 L HA 0.207 4.546 4.340 -0.002 0.000 0.237 248 L C -0.180 176.656 176.870 -0.056 0.000 1.178 248 L CA -0.069 54.698 54.840 -0.122 0.000 0.973 248 L CB 0.096 42.099 42.059 -0.093 0.000 1.255 248 L HN 0.032 nan 8.230 nan 0.000 0.498 249 E N 0.440 120.617 120.200 -0.038 0.000 2.256 249 E HA 0.497 4.846 4.350 -0.002 0.000 0.267 249 E C -0.699 175.932 176.600 0.051 0.000 0.892 249 E CA -0.817 55.596 56.400 0.021 0.000 0.775 249 E CB 2.619 32.350 29.700 0.051 0.000 1.207 249 E HN 0.069 nan 8.360 nan 0.000 0.420 250 L N 3.539 124.798 121.223 0.060 0.000 2.482 250 L HA 0.170 4.509 4.340 -0.002 0.000 0.273 250 L C -1.625 175.306 176.870 0.101 0.000 1.228 250 L CA -1.338 53.550 54.840 0.081 0.000 0.827 250 L CB -0.192 41.905 42.059 0.063 0.000 1.099 250 L HN 0.397 nan 8.230 nan 0.000 0.494 251 P HA 0.066 nan 4.420 nan 0.000 0.269 251 P C -1.063 176.288 177.300 0.085 0.000 1.215 251 P CA -0.481 62.694 63.100 0.125 0.000 0.780 251 P CB 0.637 32.412 31.700 0.126 0.000 0.898 252 A N 3.128 125.994 122.820 0.077 0.000 2.354 252 A HA 0.492 4.811 4.320 -0.002 0.000 0.281 252 A C 0.169 177.778 177.584 0.042 0.000 1.174 252 A CA -0.387 51.682 52.037 0.054 0.000 0.828 252 A CB -0.599 18.428 19.000 0.045 0.000 1.099 252 A HN 0.488 nan 8.150 nan 0.000 0.516 253 I N 2.132 122.722 120.570 0.034 0.000 2.499 253 I HA 0.432 4.601 4.170 -0.002 0.000 0.288 253 I C 0.584 176.714 176.117 0.021 0.000 1.048 253 I CA -0.518 60.798 61.300 0.026 0.000 1.062 253 I CB 2.046 40.061 38.000 0.026 0.000 1.238 253 I HN 0.698 nan 8.210 nan 0.000 0.426 254 A N 4.961 127.792 122.820 0.017 0.000 2.524 254 A HA 0.509 4.828 4.320 -0.002 0.000 0.250 254 A C 0.728 178.320 177.584 0.014 0.000 1.078 254 A CA 0.011 52.057 52.037 0.015 0.000 0.761 254 A CB -0.086 18.922 19.000 0.012 0.000 1.012 254 A HN 0.807 nan 8.150 nan 0.000 0.500 255 K N 0.000 120.408 120.400 0.014 0.000 2.780 255 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 255 K CA 0.000 56.295 56.287 0.013 0.000 0.838 255 K CB 0.000 32.508 32.500 0.013 0.000 1.064 255 K HN 0.000 nan 8.250 nan 0.000 0.543