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 3eqr_1_A DATA FIRST_RESID 117 DATA SEQUENCE LTCLIGEKDL RLLEKLGDGS FGVVRRGEWD APSGKTVSVA VKCLKXXXXX DATA SEQUENCE XPEAMDDFIR EVNAMHSLDH RNLIRLYGVV LTPPMKMVTE LAPLGSLLDR DATA SEQUENCE LRKHQGHFLL GTLSRYAVQV AEGMGYLESK RFIHRDLAAR NLLLATRDLV DATA SEQUENCE KIGDFGLMRA LPQNDDHYVM QEHRKVPFAW CAPESLKTRT FSHASDTWMF DATA SEQUENCE GVTLWEMFTY GQEPWIGLNG SQILHKIDKE GERLPRPEDC PQDIYNVMVQ DATA SEQUENCE CWAHKPEDRP TFVALRDFLL EAQPTD 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 117 L HA 0.000 nan 4.340 nan 0.000 0.249 117 L C 0.000 176.961 176.870 0.151 0.000 1.165 117 L CA 0.000 54.909 54.840 0.114 0.000 0.813 117 L CB 0.000 42.110 42.059 0.085 0.000 0.961 118 T N 1.445 116.110 114.554 0.186 0.000 2.794 118 T HA 0.537 4.880 4.350 -0.012 0.000 0.296 118 T C 0.433 175.199 174.700 0.111 0.000 0.949 118 T CA -0.098 62.104 62.100 0.170 0.000 1.101 118 T CB 0.957 69.967 68.868 0.237 0.000 0.905 118 T HN 0.716 nan 8.240 nan 0.000 0.516 119 C N 2.984 122.344 119.300 0.099 0.000 2.719 119 C HA 0.747 5.200 4.460 -0.012 0.000 0.327 119 C C -0.026 174.995 174.990 0.051 0.000 1.238 119 C CA -1.497 57.576 59.018 0.092 0.000 1.727 119 C CB 0.035 27.872 27.740 0.162 0.000 2.256 119 C HN 0.818 nan 8.230 nan 0.000 0.489 120 L N 1.938 123.193 121.223 0.054 0.000 2.360 120 L HA 0.397 4.730 4.340 -0.012 0.000 0.276 120 L C -0.122 176.793 176.870 0.075 0.000 1.121 120 L CA 0.207 55.074 54.840 0.044 0.000 0.845 120 L CB 0.429 42.511 42.059 0.039 0.000 1.143 120 L HN 0.628 nan 8.230 nan 0.000 0.452 121 I N 2.358 122.955 120.570 0.046 0.000 2.377 121 I HA 0.337 4.500 4.170 -0.012 0.000 0.293 121 I C 0.802 176.964 176.117 0.076 0.000 0.987 121 I CA -0.344 61.005 61.300 0.082 0.000 1.185 121 I CB 1.787 39.749 38.000 -0.063 0.000 1.341 121 I HN 0.566 nan 8.210 nan 0.000 0.455 122 G N 2.960 111.827 108.800 0.112 0.000 2.415 122 G HA2 0.128 4.081 3.960 -0.012 0.000 0.269 122 G HA3 0.128 4.081 3.960 -0.012 0.000 0.269 122 G C 0.614 175.564 174.900 0.084 0.000 1.209 122 G CA -0.190 44.959 45.100 0.082 0.000 0.835 122 G HN 0.719 nan 8.290 nan 0.000 0.534 123 E N 0.989 121.222 120.200 0.056 0.000 2.171 123 E HA -0.226 4.117 4.350 -0.012 0.000 0.197 123 E C 2.376 179.015 176.600 0.065 0.000 0.997 123 E CA 1.745 58.175 56.400 0.050 0.000 0.810 123 E CB 0.068 29.786 29.700 0.031 0.000 0.738 123 E HN 0.740 nan 8.360 nan 0.000 0.467 124 K N -0.616 119.823 120.400 0.066 0.000 2.432 124 K HA -0.035 4.277 4.320 -0.012 0.000 0.196 124 K C 0.468 177.120 176.600 0.088 0.000 1.038 124 K CA 1.131 57.456 56.287 0.064 0.000 0.986 124 K CB 0.242 32.771 32.500 0.048 0.000 0.782 124 K HN -0.015 nan 8.250 nan 0.000 0.485 125 D N 0.908 121.386 120.400 0.131 0.000 2.342 125 D HA 0.088 4.720 4.640 -0.012 0.000 0.221 125 D C -0.664 175.802 176.300 0.277 0.000 1.101 125 D CA 0.150 54.265 54.000 0.192 0.000 0.837 125 D CB 0.411 41.368 40.800 0.261 0.000 0.938 125 D HN 0.123 nan 8.370 nan 0.000 0.508 126 L N 0.636 121.972 121.223 0.189 0.000 2.439 126 L HA 0.327 4.659 4.340 -0.012 0.000 0.270 126 L C -0.807 176.131 176.870 0.113 0.000 0.972 126 L CA -0.577 54.368 54.840 0.176 0.000 0.836 126 L CB 2.219 44.347 42.059 0.116 0.000 1.255 126 L HN -0.302 nan 8.230 nan 0.000 0.404 127 R N 5.452 126.019 120.500 0.111 0.000 2.393 127 R HA 0.633 4.966 4.340 -0.012 0.000 0.315 127 R C -1.503 174.838 176.300 0.068 0.000 0.952 127 R CA -0.623 55.523 56.100 0.077 0.000 0.842 127 R CB 0.902 31.245 30.300 0.071 0.000 1.163 127 R HN 0.683 nan 8.270 nan 0.000 0.450 128 L N 6.018 127.272 121.223 0.052 0.000 2.350 128 L HA 0.403 4.736 4.340 -0.012 0.000 0.275 128 L C 0.162 177.054 176.870 0.037 0.000 1.099 128 L CA -0.436 54.431 54.840 0.044 0.000 0.808 128 L CB 1.106 43.187 42.059 0.036 0.000 1.149 128 L HN 0.620 nan 8.230 nan 0.000 0.442 129 L N 0.726 121.970 121.223 0.034 0.000 2.961 129 L HA 0.393 4.725 4.340 -0.012 0.000 0.229 129 L C 0.232 177.115 176.870 0.022 0.000 2.040 129 L CA -0.826 54.031 54.840 0.028 0.000 2.399 129 L CB 0.224 42.302 42.059 0.031 0.000 2.432 129 L HN 0.580 nan 8.230 nan 0.000 0.587 130 E N 2.059 122.270 120.200 0.019 0.000 2.390 130 E HA 0.037 4.379 4.350 -0.012 0.000 0.261 130 E C -0.792 175.814 176.600 0.010 0.000 1.076 130 E CA -0.402 56.007 56.400 0.014 0.000 0.905 130 E CB 1.149 30.857 29.700 0.013 0.000 0.984 130 E HN 0.334 nan 8.360 nan 0.000 0.427 131 K N 2.712 123.116 120.400 0.006 0.000 2.401 131 K HA 0.054 4.367 4.320 -0.012 0.000 0.278 131 K C 0.514 177.111 176.600 -0.005 0.000 1.018 131 K CA -0.159 56.128 56.287 -0.000 0.000 0.981 131 K CB 0.472 32.972 32.500 -0.001 0.000 0.933 131 K HN 0.638 nan 8.250 nan 0.000 0.477 132 L N 2.489 123.704 121.223 -0.014 0.000 2.537 132 L HA 0.324 4.657 4.340 -0.012 0.000 0.224 132 L C 1.022 177.874 176.870 -0.029 0.000 1.065 132 L CA 0.284 55.112 54.840 -0.020 0.000 0.860 132 L CB 0.639 42.683 42.059 -0.025 0.000 1.086 132 L HN 1.011 nan 8.230 nan 0.000 0.482 133 G N -1.057 107.722 108.800 -0.035 0.000 2.344 133 G HA2 0.068 4.021 3.960 -0.012 0.000 0.282 133 G HA3 0.068 4.021 3.960 -0.012 0.000 0.282 133 G C -2.091 172.777 174.900 -0.053 0.000 1.281 133 G CA -0.724 44.351 45.100 -0.043 0.000 0.877 133 G HN -0.153 nan 8.290 nan 0.000 0.494 134 D N 0.533 120.895 120.400 -0.064 0.000 2.344 134 D HA 0.561 5.193 4.640 -0.012 0.000 0.239 134 D C 0.456 176.687 176.300 -0.115 0.000 1.064 134 D CA 0.204 54.158 54.000 -0.076 0.000 0.829 134 D CB 1.713 42.480 40.800 -0.055 0.000 1.129 134 D HN 0.678 nan 8.370 nan 0.000 0.506 135 G N 0.174 108.877 108.800 -0.161 0.000 2.552 135 G HA2 0.333 4.285 3.960 -0.012 0.000 0.318 135 G HA3 0.333 4.285 3.960 -0.012 0.000 0.318 135 G C 1.173 175.912 174.900 -0.268 0.000 1.240 135 G CA -0.248 44.709 45.100 -0.239 0.000 1.002 135 G HN 0.351 nan 8.290 nan 0.000 0.493 136 S N 0.026 115.536 115.700 -0.317 0.000 2.427 136 S HA -0.353 4.110 4.470 -0.012 0.000 0.261 136 S C 1.698 176.224 174.600 -0.124 0.000 1.091 136 S CA 2.599 60.660 58.200 -0.232 0.000 1.251 136 S CB -0.831 62.234 63.200 -0.226 0.000 1.160 136 S HN 1.131 nan 8.310 nan 0.000 0.436 137 F N 0.897 120.857 119.950 0.017 0.000 2.653 137 F HA 0.787 5.308 4.527 -0.010 0.000 0.304 137 F C 0.835 176.657 175.800 0.036 0.000 1.092 137 F CA -0.817 57.208 58.000 0.040 0.000 1.279 137 F CB -0.019 39.034 39.000 0.088 0.000 1.044 137 F HN 0.637 nan 8.300 nan 0.000 0.564 138 G N -0.286 108.514 108.800 0.000 0.000 2.317 138 G HA2 0.359 4.312 3.960 -0.012 0.000 0.293 138 G HA3 0.359 4.312 3.960 -0.012 0.000 0.293 138 G C -1.695 173.180 174.900 -0.041 0.000 1.287 138 G CA -0.609 44.526 45.100 0.057 0.000 0.850 138 G HN 0.010 nan 8.290 nan 0.000 0.515 139 V N -0.085 119.831 119.914 0.002 0.000 2.740 139 V HA 0.398 4.511 4.120 -0.012 0.000 0.303 139 V C 0.543 176.619 176.094 -0.030 0.000 1.054 139 V CA -0.223 62.066 62.300 -0.018 0.000 1.106 139 V CB 1.294 33.119 31.823 0.002 0.000 0.957 139 V HN 0.614 nan 8.190 nan 0.000 0.486 140 V N 6.515 126.400 119.914 -0.049 0.000 2.435 140 V HA 0.560 4.672 4.120 -0.012 0.000 0.290 140 V C 0.125 176.205 176.094 -0.023 0.000 1.030 140 V CA -0.665 61.606 62.300 -0.048 0.000 0.881 140 V CB 1.491 33.267 31.823 -0.078 0.000 0.983 140 V HN 0.859 nan 8.190 nan 0.000 0.445 141 R N 2.761 123.256 120.500 -0.009 0.000 2.807 141 R HA 0.549 4.881 4.340 -0.012 0.000 0.276 141 R C -0.364 175.940 176.300 0.007 0.000 0.979 141 R CA -0.993 55.108 56.100 0.002 0.000 0.928 141 R CB 2.446 32.754 30.300 0.013 0.000 1.191 141 R HN 0.593 nan 8.270 nan 0.000 0.471 142 R N 0.474 120.982 120.500 0.012 0.000 2.694 142 R HA 0.340 4.673 4.340 -0.012 0.000 0.268 142 R C -0.341 175.981 176.300 0.038 0.000 1.061 142 R CA 0.344 56.457 56.100 0.023 0.000 1.133 142 R CB 0.922 31.236 30.300 0.024 0.000 1.020 142 R HN 0.865 nan 8.270 nan 0.000 0.475 143 G N 1.220 110.054 108.800 0.056 0.000 2.682 143 G HA2 0.325 4.278 3.960 -0.012 0.000 0.290 143 G HA3 0.325 4.278 3.960 -0.012 0.000 0.290 143 G C -1.655 173.312 174.900 0.112 0.000 1.425 143 G CA -0.617 44.530 45.100 0.078 0.000 0.807 143 G HN 0.542 nan 8.290 nan 0.000 0.482 144 E N -0.571 119.707 120.200 0.130 0.000 2.199 144 E HA 0.386 4.729 4.350 -0.012 0.000 0.269 144 E C -1.686 175.068 176.600 0.257 0.000 0.899 144 E CA -0.668 55.830 56.400 0.162 0.000 0.772 144 E CB 2.841 32.604 29.700 0.106 0.000 1.155 144 E HN 0.413 nan 8.360 nan 0.000 0.408 145 W N 4.031 125.362 121.300 0.050 0.000 2.538 145 W HA 0.257 4.911 4.660 -0.011 0.000 0.322 145 W C -0.998 175.535 176.519 0.024 0.000 1.028 145 W CA -0.998 56.376 57.345 0.048 0.000 1.228 145 W CB 1.025 30.531 29.460 0.076 0.000 1.356 145 W HN 0.368 nan 8.180 nan 0.000 0.452 146 D N 5.532 125.892 120.400 -0.068 0.000 2.508 146 D HA 0.276 4.909 4.640 -0.012 0.000 0.224 146 D C 0.404 176.310 176.300 -0.657 0.000 1.171 146 D CA 0.343 54.181 54.000 -0.270 0.000 1.006 146 D CB 0.496 41.251 40.800 -0.076 0.000 1.073 146 D HN 0.457 nan 8.370 nan 0.000 0.513 147 A N 4.001 126.170 122.820 -1.085 0.000 2.406 147 A HA 0.200 4.513 4.320 -0.012 0.000 0.243 147 A C -0.867 176.357 177.584 -0.601 0.000 1.082 147 A CA -0.850 50.333 52.037 -1.423 0.000 0.786 147 A CB 0.260 18.383 19.000 -1.462 0.000 1.029 147 A HN 0.270 nan 8.150 nan 0.000 0.495 148 P HA -0.181 nan 4.420 nan 0.000 0.216 148 P C 1.314 178.513 177.300 -0.169 0.000 1.150 148 P CA 1.992 64.989 63.100 -0.171 0.000 0.837 148 P CB -0.259 31.399 31.700 -0.071 0.000 0.786 149 S N -1.413 114.161 115.700 -0.211 0.000 2.584 149 S HA 0.119 4.582 4.470 -0.012 0.000 0.240 149 S C 1.710 176.218 174.600 -0.152 0.000 0.975 149 S CA 0.804 58.908 58.200 -0.161 0.000 0.949 149 S CB -1.555 61.544 63.200 -0.168 0.000 0.761 149 S HN 0.386 nan 8.310 nan 0.000 0.536 150 G N 0.086 108.778 108.800 -0.180 0.000 2.179 150 G HA2 -0.290 3.663 3.960 -0.012 0.000 0.260 150 G HA3 -0.290 3.663 3.960 -0.012 0.000 0.260 150 G C 0.001 174.808 174.900 -0.156 0.000 0.977 150 G CA 0.325 45.338 45.100 -0.146 0.000 0.641 150 G HN 0.707 nan 8.290 nan 0.000 0.533 151 K N 1.236 121.512 120.400 -0.207 0.000 2.143 151 K HA 0.636 4.948 4.320 -0.012 0.000 0.272 151 K C 0.173 176.641 176.600 -0.221 0.000 1.001 151 K CA -0.026 56.150 56.287 -0.186 0.000 0.915 151 K CB 0.759 33.147 32.500 -0.187 0.000 1.047 151 K HN 0.011 nan 8.250 nan 0.000 0.458 152 T N 3.356 117.830 114.554 -0.134 0.000 2.738 152 T HA 0.331 4.674 4.350 -0.012 0.000 0.298 152 T C -0.760 173.916 174.700 -0.041 0.000 0.962 152 T CA -0.632 61.411 62.100 -0.095 0.000 0.972 152 T CB 0.515 69.357 68.868 -0.042 0.000 0.928 152 T HN 0.231 nan 8.240 nan 0.000 0.474 153 V N 3.182 123.095 119.914 -0.001 0.000 2.483 153 V HA 0.428 4.541 4.120 -0.012 0.000 0.295 153 V C 0.568 176.786 176.094 0.208 0.000 1.035 153 V CA -0.854 61.511 62.300 0.107 0.000 0.896 153 V CB 1.913 33.827 31.823 0.151 0.000 0.986 153 V HN 0.860 nan 8.190 nan 0.000 0.447 154 S N 3.604 119.410 115.700 0.177 0.000 2.505 154 S HA 0.577 5.040 4.470 -0.012 0.000 0.276 154 S C -0.395 174.334 174.600 0.215 0.000 1.274 154 S CA -0.358 57.939 58.200 0.162 0.000 1.053 154 S CB 0.438 63.703 63.200 0.108 0.000 0.919 154 S HN 0.985 nan 8.310 nan 0.000 0.490 155 V N 1.857 121.876 119.914 0.175 0.000 3.159 155 V HA 1.014 5.127 4.120 -0.012 0.000 0.308 155 V C -0.404 175.720 176.094 0.051 0.000 1.190 155 V CA -1.066 61.319 62.300 0.142 0.000 1.037 155 V CB 1.313 33.255 31.823 0.198 0.000 1.060 155 V HN 0.981 nan 8.190 nan 0.000 0.437 156 A N 1.271 124.084 122.820 -0.011 0.000 2.340 156 A HA 0.934 5.246 4.320 -0.012 0.000 0.331 156 A C -0.756 176.807 177.584 -0.035 0.000 1.140 156 A CA -0.737 51.284 52.037 -0.027 0.000 0.801 156 A CB 1.719 20.688 19.000 -0.053 0.000 1.234 156 A HN 1.605 nan 8.150 nan 0.000 0.469 157 V N 2.095 121.999 119.914 -0.017 0.000 2.482 157 V HA 0.377 4.490 4.120 -0.012 0.000 0.295 157 V C -0.209 175.893 176.094 0.014 0.000 1.026 157 V CA -0.640 61.660 62.300 -0.000 0.000 0.856 157 V CB 1.523 33.356 31.823 0.016 0.000 1.001 157 V HN 0.933 nan 8.190 nan 0.000 0.424 158 K N 3.383 123.807 120.400 0.040 0.000 2.213 158 K HA 0.595 4.907 4.320 -0.012 0.000 0.270 158 K C -0.910 175.838 176.600 0.246 0.000 1.002 158 K CA -0.275 56.045 56.287 0.055 0.000 0.868 158 K CB 0.989 33.432 32.500 -0.095 0.000 1.093 158 K HN 0.775 nan 8.250 nan 0.000 0.454 159 C N 4.809 124.235 119.300 0.210 0.000 2.319 159 C HA 0.331 4.783 4.460 -0.012 0.000 0.335 159 C C -0.419 174.770 174.990 0.331 0.000 1.274 159 C CA -1.020 58.133 59.018 0.225 0.000 1.806 159 C CB -0.027 27.778 27.740 0.108 0.000 2.329 159 C HN 0.721 nan 8.230 nan 0.000 0.524 160 L N 4.851 126.206 121.223 0.220 0.000 2.312 160 L HA 0.325 4.658 4.340 -0.012 0.000 0.287 160 L C 0.514 177.380 176.870 -0.007 0.000 1.091 160 L CA 0.340 55.218 54.840 0.064 0.000 0.846 160 L CB -0.391 41.442 42.059 -0.377 0.000 1.219 160 L HN 0.726 nan 8.230 nan 0.000 0.439 169 E N 0.683 120.870 120.200 -0.023 0.000 2.107 169 E HA 0.052 4.394 4.350 -0.012 0.000 0.191 169 E C 1.882 178.492 176.600 0.017 0.000 0.982 169 E CA 1.172 57.569 56.400 -0.006 0.000 0.809 169 E CB -0.229 29.451 29.700 -0.034 0.000 0.756 169 E HN 0.383 nan 8.360 nan 0.000 0.459 170 A N 1.105 123.926 122.820 0.001 0.000 1.858 170 A HA -0.239 4.074 4.320 -0.012 0.000 0.216 170 A C 2.140 179.694 177.584 -0.050 0.000 1.190 170 A CA 1.672 53.708 52.037 -0.002 0.000 0.617 170 A CB -0.511 18.477 19.000 -0.019 0.000 0.827 170 A HN 0.220 nan 8.150 nan 0.000 0.443 171 M N 0.416 119.970 119.600 -0.078 0.000 2.089 171 M HA -0.209 4.264 4.480 -0.012 0.000 0.257 171 M C 1.508 177.814 176.300 0.011 0.000 1.071 171 M CA 2.535 57.784 55.300 -0.085 0.000 1.096 171 M CB -0.837 31.710 32.600 -0.088 0.000 1.330 171 M HN 0.486 nan 8.290 nan 0.000 0.403 172 D N -0.431 119.979 120.400 0.017 0.000 2.117 172 D HA -0.175 4.458 4.640 -0.012 0.000 0.197 172 D C 1.448 177.785 176.300 0.061 0.000 0.987 172 D CA 1.613 55.639 54.000 0.042 0.000 0.829 172 D CB -0.178 40.646 40.800 0.040 0.000 0.961 172 D HN 0.430 nan 8.370 nan 0.000 0.460 173 D N -0.736 119.705 120.400 0.069 0.000 2.117 173 D HA -0.161 4.471 4.640 -0.012 0.000 0.197 173 D C 1.796 178.141 176.300 0.075 0.000 0.987 173 D CA 0.531 54.589 54.000 0.096 0.000 0.829 173 D CB -0.538 40.353 40.800 0.150 0.000 0.961 173 D HN 0.297 nan 8.370 nan 0.000 0.460 174 F N 1.552 121.365 119.950 -0.229 0.000 2.069 174 F HA -0.216 4.305 4.527 -0.011 0.000 0.298 174 F C 2.122 177.828 175.800 -0.157 0.000 1.113 174 F CA 1.192 58.930 58.000 -0.436 0.000 1.214 174 F CB -0.089 38.508 39.000 -0.672 0.000 0.978 174 F HN -0.167 nan 8.300 nan 0.000 0.474 175 I N 0.663 121.283 120.570 0.083 0.000 2.163 175 I HA -0.302 3.861 4.170 -0.012 0.000 0.243 175 I C 2.563 178.654 176.117 -0.042 0.000 1.085 175 I CA 1.627 62.939 61.300 0.021 0.000 1.347 175 I CB -1.538 36.510 38.000 0.079 0.000 1.044 175 I HN 0.216 nan 8.210 nan 0.000 0.408 176 R N 0.683 121.183 120.500 -0.001 0.000 2.083 176 R HA -0.223 4.110 4.340 -0.012 0.000 0.237 176 R C 2.324 178.613 176.300 -0.018 0.000 1.137 176 R CA 1.877 57.986 56.100 0.013 0.000 0.951 176 R CB -0.187 30.136 30.300 0.039 0.000 0.851 176 R HN 0.398 nan 8.270 nan 0.000 0.434 177 E N -0.544 119.634 120.200 -0.037 0.000 2.051 177 E HA -0.166 4.177 4.350 -0.012 0.000 0.192 177 E C 1.865 178.389 176.600 -0.127 0.000 0.991 177 E CA 1.474 57.848 56.400 -0.044 0.000 0.799 177 E CB 0.112 29.852 29.700 0.067 0.000 0.748 177 E HN 0.180 nan 8.360 nan 0.000 0.449 178 V N 1.998 121.771 119.914 -0.235 0.000 2.252 178 V HA -0.326 3.787 4.120 -0.012 0.000 0.249 178 V C 2.058 178.094 176.094 -0.097 0.000 1.056 178 V CA 2.102 64.262 62.300 -0.233 0.000 1.022 178 V CB -0.661 30.954 31.823 -0.346 0.000 0.641 178 V HN 0.339 nan 8.190 nan 0.000 0.445 179 N N 0.341 119.009 118.700 -0.053 0.000 2.120 179 N HA -0.113 4.620 4.740 -0.012 0.000 0.188 179 N C 1.889 177.436 175.510 0.061 0.000 1.024 179 N CA 1.692 54.766 53.050 0.039 0.000 0.852 179 N CB -0.663 37.858 38.487 0.056 0.000 1.003 179 N HN 0.495 nan 8.380 nan 0.000 0.424 180 A N 1.264 124.078 122.820 -0.010 0.000 1.883 180 A HA -0.114 4.198 4.320 -0.012 0.000 0.217 180 A C 2.251 179.604 177.584 -0.384 0.000 1.186 180 A CA 1.541 53.482 52.037 -0.160 0.000 0.624 180 A CB -0.507 18.382 19.000 -0.185 0.000 0.822 180 A HN 0.224 nan 8.150 nan 0.000 0.444 181 M N -1.173 118.245 119.600 -0.303 0.000 2.349 181 M HA -0.017 4.456 4.480 -0.012 0.000 0.266 181 M C 0.983 177.176 176.300 -0.178 0.000 1.076 181 M CA 0.333 55.413 55.300 -0.368 0.000 1.126 181 M CB -0.373 32.029 32.600 -0.330 0.000 1.392 181 M HN 0.558 nan 8.290 nan 0.000 0.440 182 H N 0.896 119.877 119.070 -0.149 0.000 3.125 182 H HA -0.090 4.459 4.556 -0.012 0.000 0.310 182 H C 0.802 176.113 175.328 -0.028 0.000 0.980 182 H CA 1.052 57.059 56.048 -0.068 0.000 1.422 182 H CB 0.641 30.384 29.762 -0.032 0.000 1.432 182 H HN 0.329 nan 8.280 nan 0.000 0.577 183 S N 2.742 118.237 115.700 -0.343 0.000 2.596 183 S HA -0.198 4.264 4.470 -0.012 0.000 0.260 183 S C 0.286 174.830 174.600 -0.094 0.000 1.282 183 S CA 0.664 58.658 58.200 -0.343 0.000 1.357 183 S CB -1.343 61.504 63.200 -0.589 0.000 1.674 183 S HN 0.670 nan 8.310 nan 0.000 0.641 184 L N 2.078 123.259 121.223 -0.069 0.000 2.499 184 L HA 0.351 4.683 4.340 -0.012 0.000 0.273 184 L C 0.148 177.015 176.870 -0.005 0.000 1.195 184 L CA 0.555 55.421 54.840 0.043 0.000 0.882 184 L CB 0.269 42.269 42.059 -0.097 0.000 1.133 184 L HN 0.330 nan 8.230 nan 0.000 0.483 185 D N 2.074 122.479 120.400 0.009 0.000 2.381 185 D HA 0.295 4.928 4.640 -0.012 0.000 0.245 185 D C -1.036 175.069 176.300 -0.325 0.000 1.297 185 D CA -0.359 53.585 54.000 -0.095 0.000 0.931 185 D CB 0.506 41.310 40.800 0.007 0.000 1.334 185 D HN 0.514 nan 8.370 nan 0.000 0.535 186 H N 0.781 119.546 119.070 -0.509 0.000 2.865 186 H HA 0.317 4.866 4.556 -0.012 0.000 0.362 186 H C 1.161 176.330 175.328 -0.265 0.000 1.114 186 H CA -0.804 54.910 56.048 -0.556 0.000 1.208 186 H CB 1.457 30.616 29.762 -1.005 0.000 1.727 186 H HN 0.138 nan 8.280 nan 0.000 0.534 187 R N 2.471 122.659 120.500 -0.519 0.000 2.200 187 R HA -0.103 4.230 4.340 -0.012 0.000 0.234 187 R C -0.355 175.929 176.300 -0.025 0.000 1.127 187 R CA 2.036 58.004 56.100 -0.220 0.000 0.989 187 R CB -0.290 29.869 30.300 -0.235 0.000 0.869 187 R HN 0.527 nan 8.270 nan 0.000 0.459 188 N N 0.175 118.995 118.700 0.200 0.000 2.251 188 N HA 0.253 4.986 4.740 -0.012 0.000 0.217 188 N C -0.936 174.651 175.510 0.128 0.000 1.124 188 N CA -0.161 52.996 53.050 0.179 0.000 0.843 188 N CB 0.662 39.276 38.487 0.212 0.000 1.024 188 N HN 0.074 nan 8.380 nan 0.000 0.501 189 L N 0.882 122.174 121.223 0.115 0.000 2.386 189 L HA 0.489 4.822 4.340 -0.012 0.000 0.271 189 L C -0.292 176.635 176.870 0.096 0.000 0.993 189 L CA -1.086 53.845 54.840 0.151 0.000 0.819 189 L CB 1.973 44.069 42.059 0.062 0.000 1.294 189 L HN -0.035 nan 8.230 nan 0.000 0.414 190 I N 2.738 123.417 120.570 0.181 0.000 2.668 190 I HA 0.012 4.174 4.170 -0.012 0.000 0.285 190 I C 0.674 176.775 176.117 -0.026 0.000 1.168 190 I CA 0.497 61.839 61.300 0.069 0.000 1.424 190 I CB 0.365 38.427 38.000 0.103 0.000 1.377 190 I HN 0.667 nan 8.210 nan 0.000 0.560 191 R N 5.582 126.008 120.500 -0.122 0.000 2.308 191 R HA 0.322 4.655 4.340 -0.012 0.000 0.305 191 R C -0.670 175.478 176.300 -0.253 0.000 1.053 191 R CA -0.804 55.209 56.100 -0.145 0.000 0.957 191 R CB 0.893 31.173 30.300 -0.034 0.000 1.022 191 R HN 0.440 nan 8.270 nan 0.000 0.461 192 L N 5.533 126.665 121.223 -0.152 0.000 2.361 192 L HA 0.118 4.450 4.340 -0.012 0.000 0.278 192 L C -0.395 176.496 176.870 0.035 0.000 1.113 192 L CA 0.359 55.125 54.840 -0.124 0.000 0.849 192 L CB 0.648 42.656 42.059 -0.086 0.000 1.155 192 L HN 0.712 nan 8.230 nan 0.000 0.452 193 Y N 3.998 124.241 120.300 -0.094 0.000 2.436 193 Y HA 0.525 5.068 4.550 -0.012 0.000 0.288 193 Y C 1.349 177.122 175.900 -0.211 0.000 1.112 193 Y CA -0.256 57.773 58.100 -0.118 0.000 1.220 193 Y CB -0.136 38.194 38.460 -0.218 0.000 1.073 193 Y HN 0.657 nan 8.280 nan 0.000 0.552 194 G N -1.029 107.709 108.800 -0.104 0.000 2.349 194 G HA2 0.471 4.424 3.960 -0.012 0.000 0.294 194 G HA3 0.471 4.424 3.960 -0.012 0.000 0.294 194 G C -1.923 172.901 174.900 -0.126 0.000 1.380 194 G CA -0.201 44.814 45.100 -0.142 0.000 0.811 194 G HN 0.180 nan 8.290 nan 0.000 0.519 195 V N -2.697 117.175 119.914 -0.070 0.000 2.925 195 V HA 0.886 4.998 4.120 -0.012 0.000 0.311 195 V C -0.684 175.428 176.094 0.031 0.000 1.104 195 V CA -1.112 61.195 62.300 0.012 0.000 0.954 195 V CB 1.644 33.502 31.823 0.059 0.000 1.022 195 V HN 0.941 nan 8.190 nan 0.000 0.427 196 V N 4.851 124.811 119.914 0.077 0.000 2.357 196 V HA 0.396 4.509 4.120 -0.012 0.000 0.284 196 V C 0.666 176.781 176.094 0.035 0.000 1.018 196 V CA -0.185 62.140 62.300 0.042 0.000 0.841 196 V CB 1.295 33.133 31.823 0.025 0.000 0.991 196 V HN 0.896 nan 8.190 nan 0.000 0.437 197 L N 3.290 124.520 121.223 0.011 0.000 2.616 197 L HA 0.136 4.468 4.340 -0.012 0.000 0.229 197 L C 1.211 178.044 176.870 -0.061 0.000 1.110 197 L CA 0.180 55.005 54.840 -0.026 0.000 0.884 197 L CB 0.232 42.292 42.059 0.001 0.000 1.115 197 L HN 0.787 nan 8.230 nan 0.000 0.481 198 T N -0.907 113.621 114.554 -0.043 0.000 2.907 198 T HA 0.294 4.636 4.350 -0.012 0.000 0.298 198 T C -2.429 172.228 174.700 -0.073 0.000 1.017 198 T CA -1.750 60.321 62.100 -0.047 0.000 1.118 198 T CB 0.899 69.754 68.868 -0.022 0.000 0.948 198 T HN -0.112 nan 8.240 nan 0.000 0.531 199 P HA 0.265 nan 4.420 nan 0.000 0.275 199 P C -2.374 174.891 177.300 -0.060 0.000 1.227 199 P CA -1.411 61.632 63.100 -0.094 0.000 0.781 199 P CB -0.494 31.154 31.700 -0.087 0.000 0.906 200 P HA 0.233 nan 4.420 nan 0.000 0.276 200 P C 0.053 177.292 177.300 -0.102 0.000 1.243 200 P CA 0.072 63.124 63.100 -0.080 0.000 0.768 200 P CB 0.486 32.164 31.700 -0.037 0.000 0.856 201 M N 2.647 122.117 119.600 -0.218 0.000 2.240 201 M HA 0.190 4.663 4.480 -0.012 0.000 0.333 201 M C 0.604 176.854 176.300 -0.083 0.000 1.110 201 M CA 0.673 55.803 55.300 -0.284 0.000 1.173 201 M CB 0.379 32.521 32.600 -0.763 0.000 1.458 201 M HN 0.235 nan 8.290 nan 0.000 0.458 202 K N 2.103 122.579 120.400 0.127 0.000 2.464 202 K HA 0.587 4.899 4.320 -0.012 0.000 0.253 202 K C -1.403 175.410 176.600 0.354 0.000 0.933 202 K CA -0.509 55.939 56.287 0.269 0.000 0.801 202 K CB 2.504 35.074 32.500 0.117 0.000 1.271 202 K HN 0.594 nan 8.250 nan 0.000 0.430 203 M N 2.315 122.108 119.600 0.320 0.000 2.300 203 M HA 0.376 4.849 4.480 -0.012 0.000 0.348 203 M C -0.825 175.479 176.300 0.007 0.000 1.151 203 M CA -1.015 54.346 55.300 0.102 0.000 1.046 203 M CB 1.677 34.313 32.600 0.060 0.000 1.647 203 M HN 0.199 nan 8.290 nan 0.000 0.451 204 V N 2.248 122.108 119.914 -0.089 0.000 2.444 204 V HA 0.615 4.727 4.120 -0.012 0.000 0.294 204 V C 0.033 176.003 176.094 -0.207 0.000 1.022 204 V CA -0.572 61.633 62.300 -0.159 0.000 0.850 204 V CB 1.640 33.283 31.823 -0.300 0.000 0.992 204 V HN 0.999 nan 8.190 nan 0.000 0.426 205 T N 0.508 114.918 114.554 -0.241 0.000 2.888 205 T HA 0.626 4.968 4.350 -0.012 0.000 0.288 205 T C -0.269 174.047 174.700 -0.640 0.000 1.063 205 T CA -0.813 61.015 62.100 -0.453 0.000 1.010 205 T CB 1.896 70.602 68.868 -0.269 0.000 1.214 205 T HN 0.842 nan 8.240 nan 0.000 0.533 206 E N 0.645 120.257 120.200 -0.980 0.000 2.437 206 E HA 0.198 4.541 4.350 -0.012 0.000 0.263 206 E C -0.774 175.720 176.600 -0.178 0.000 1.030 206 E CA -0.785 55.310 56.400 -0.508 0.000 0.934 206 E CB 0.399 29.916 29.700 -0.305 0.000 0.943 206 E HN 0.544 nan 8.360 nan 0.000 0.444 207 L N 2.842 124.043 121.223 -0.038 0.000 2.292 207 L HA 0.419 4.752 4.340 -0.012 0.000 0.284 207 L C -0.672 176.190 176.870 -0.013 0.000 1.065 207 L CA -0.140 54.691 54.840 -0.016 0.000 0.806 207 L CB 1.184 43.258 42.059 0.025 0.000 1.175 207 L HN 0.678 nan 8.230 nan 0.000 0.431 208 A N 6.706 129.509 122.820 -0.028 0.000 2.366 208 A HA 0.575 4.888 4.320 -0.012 0.000 0.322 208 A C -1.883 175.691 177.584 -0.017 0.000 1.397 208 A CA -1.161 50.861 52.037 -0.025 0.000 0.984 208 A CB -0.070 18.904 19.000 -0.044 0.000 1.149 208 A HN 0.764 nan 8.150 nan 0.000 0.540 209 P HA -0.090 nan 4.420 nan 0.000 0.220 209 P C 1.026 178.326 177.300 0.000 0.000 1.148 209 P CA 0.827 63.928 63.100 0.002 0.000 0.803 209 P CB 0.167 31.872 31.700 0.008 0.000 0.782 210 L N -2.486 118.735 121.223 -0.003 0.000 2.554 210 L HA 0.183 4.516 4.340 -0.012 0.000 0.226 210 L C 1.475 178.348 176.870 0.006 0.000 1.137 210 L CA 0.359 55.203 54.840 0.006 0.000 0.863 210 L CB -1.133 40.934 42.059 0.014 0.000 0.985 210 L HN 0.118 nan 8.230 nan 0.000 0.451 211 G N 0.226 109.018 108.800 -0.013 0.000 2.539 211 G HA2 -0.333 3.619 3.960 -0.012 0.000 0.256 211 G HA3 -0.333 3.619 3.960 -0.012 0.000 0.256 211 G C 0.041 174.921 174.900 -0.034 0.000 1.233 211 G CA -0.041 45.047 45.100 -0.021 0.000 0.936 211 G HN 0.272 nan 8.290 nan 0.000 0.571 212 S N -0.005 115.677 115.700 -0.030 0.000 2.515 212 S HA 0.255 4.718 4.470 -0.012 0.000 0.285 212 S C 1.650 176.222 174.600 -0.046 0.000 1.265 212 S CA 0.511 58.684 58.200 -0.046 0.000 1.079 212 S CB 0.734 63.912 63.200 -0.035 0.000 0.877 212 S HN 1.757 nan 8.310 nan 0.000 0.493 213 L N 6.451 127.619 121.223 -0.090 0.000 2.012 213 L HA -0.008 4.325 4.340 -0.012 0.000 0.210 213 L C 2.023 178.804 176.870 -0.148 0.000 1.073 213 L CA 1.959 56.714 54.840 -0.142 0.000 0.748 213 L CB -1.074 40.867 42.059 -0.197 0.000 0.891 213 L HN 0.813 nan 8.230 nan 0.000 0.431 214 L N -0.337 120.827 121.223 -0.099 0.000 2.042 214 L HA -0.211 4.121 4.340 -0.012 0.000 0.210 214 L C 2.028 178.877 176.870 -0.036 0.000 1.076 214 L CA 1.952 56.751 54.840 -0.068 0.000 0.749 214 L CB -1.066 40.978 42.059 -0.024 0.000 0.893 214 L HN 0.325 nan 8.230 nan 0.000 0.432 215 D N -0.538 119.854 120.400 -0.013 0.000 2.178 215 D HA -0.159 4.473 4.640 -0.012 0.000 0.201 215 D C 2.307 178.643 176.300 0.060 0.000 0.980 215 D CA 1.157 55.169 54.000 0.021 0.000 0.842 215 D CB -0.057 40.759 40.800 0.026 0.000 0.948 215 D HN 0.435 nan 8.370 nan 0.000 0.472 216 R N 0.063 120.612 120.500 0.080 0.000 2.062 216 R HA 0.057 4.390 4.340 -0.012 0.000 0.229 216 R C 2.606 179.031 176.300 0.208 0.000 1.128 216 R CA 0.400 56.648 56.100 0.246 0.000 0.960 216 R CB -0.422 30.092 30.300 0.358 0.000 0.855 216 R HN 0.187 nan 8.270 nan 0.000 0.432 217 L N 0.581 121.735 121.223 -0.114 0.000 2.051 217 L HA -0.235 4.098 4.340 -0.012 0.000 0.214 217 L C 2.408 179.339 176.870 0.101 0.000 1.076 217 L CA 1.595 56.394 54.840 -0.069 0.000 0.758 217 L CB -0.399 41.562 42.059 -0.164 0.000 0.890 217 L HN 0.165 nan 8.230 nan 0.000 0.433 218 R N -0.445 120.084 120.500 0.048 0.000 2.280 218 R HA -0.081 4.252 4.340 -0.012 0.000 0.207 218 R C 1.967 178.254 176.300 -0.020 0.000 1.043 218 R CA 0.735 56.851 56.100 0.027 0.000 1.006 218 R CB 0.043 30.355 30.300 0.019 0.000 0.885 218 R HN 0.368 nan 8.270 nan 0.000 0.467 219 K N -1.278 119.101 120.400 -0.035 0.000 2.350 219 K HA 0.124 4.436 4.320 -0.012 0.000 0.196 219 K C 0.224 176.586 176.600 -0.396 0.000 1.084 219 K CA 0.433 56.574 56.287 -0.244 0.000 0.967 219 K CB 0.755 33.050 32.500 -0.342 0.000 0.950 219 K HN 0.139 nan 8.250 nan 0.000 0.512 220 H N 0.919 120.062 119.070 0.120 0.000 2.511 220 H HA 0.182 4.730 4.556 -0.012 0.000 0.228 220 H C 0.174 175.558 175.328 0.093 0.000 1.424 220 H CA -0.117 55.980 56.048 0.082 0.000 1.321 220 H CB 0.711 30.607 29.762 0.224 0.000 1.720 220 H HN 0.167 nan 8.280 nan 0.000 0.512 221 Q N 0.497 120.281 119.800 -0.027 0.000 2.112 221 Q HA -0.116 4.216 4.340 -0.012 0.000 0.206 221 Q C 2.159 178.045 176.000 -0.190 0.000 0.987 221 Q CA 1.675 57.283 55.803 -0.325 0.000 0.858 221 Q CB 0.039 28.295 28.738 -0.804 0.000 0.905 221 Q HN 0.546 nan 8.270 nan 0.000 0.420 222 G N -0.720 107.971 108.800 -0.183 0.000 2.559 222 G HA2 -0.203 3.749 3.960 -0.012 0.000 0.216 222 G HA3 -0.203 3.749 3.960 -0.012 0.000 0.216 222 G C 0.679 175.508 174.900 -0.119 0.000 1.126 222 G CA 0.337 45.343 45.100 -0.156 0.000 0.778 222 G HN 0.468 nan 8.290 nan 0.000 0.543 223 H N -1.361 117.620 119.070 -0.149 0.000 2.551 223 H HA 0.195 4.744 4.556 -0.012 0.000 0.266 223 H C -0.194 174.712 175.328 -0.704 0.000 0.977 223 H CA -0.089 55.686 56.048 -0.455 0.000 1.163 223 H CB 0.187 29.558 29.762 -0.652 0.000 1.381 223 H HN 0.334 nan 8.280 nan 0.000 0.581 224 F N 1.029 121.070 119.950 0.152 0.000 2.660 224 F HA 0.231 4.750 4.527 -0.012 0.000 0.352 224 F C -0.709 175.146 175.800 0.093 0.000 1.257 224 F CA -0.882 57.177 58.000 0.099 0.000 1.200 224 F CB 0.318 39.419 39.000 0.168 0.000 1.473 224 F HN -0.157 nan 8.300 nan 0.000 0.561 225 L N 1.185 122.475 121.223 0.113 0.000 2.476 225 L HA 0.177 4.509 4.340 -0.012 0.000 0.255 225 L C 1.756 178.652 176.870 0.043 0.000 1.218 225 L CA -0.067 54.826 54.840 0.088 0.000 0.819 225 L CB 0.334 42.414 42.059 0.035 0.000 1.119 225 L HN 0.501 nan 8.230 nan 0.000 0.485 226 L N 0.487 121.754 121.223 0.073 0.000 2.079 226 L HA -0.180 4.153 4.340 -0.012 0.000 0.210 226 L C 2.257 179.172 176.870 0.076 0.000 1.081 226 L CA 1.618 56.520 54.840 0.104 0.000 0.752 226 L CB -0.854 41.307 42.059 0.170 0.000 0.896 226 L HN 0.980 nan 8.230 nan 0.000 0.433 227 G N -1.013 107.808 108.800 0.034 0.000 2.403 227 G HA2 -0.186 3.767 3.960 -0.012 0.000 0.216 227 G HA3 -0.186 3.767 3.960 -0.012 0.000 0.216 227 G C 1.570 176.437 174.900 -0.055 0.000 1.154 227 G CA 1.071 46.180 45.100 0.015 0.000 0.784 227 G HN 0.284 nan 8.290 nan 0.000 0.538 228 T N 1.680 116.158 114.554 -0.127 0.000 2.674 228 T HA -0.055 4.288 4.350 -0.012 0.000 0.265 228 T C 2.432 176.805 174.700 -0.545 0.000 1.039 228 T CA 0.961 62.866 62.100 -0.324 0.000 1.150 228 T CB -0.298 68.398 68.868 -0.286 0.000 0.864 228 T HN 0.137 nan 8.240 nan 0.000 0.427 229 L N 0.974 121.964 121.223 -0.388 0.000 2.043 229 L HA -0.160 4.172 4.340 -0.012 0.000 0.212 229 L C 2.896 179.682 176.870 -0.139 0.000 1.075 229 L CA 1.171 55.745 54.840 -0.443 0.000 0.752 229 L CB -0.719 40.796 42.059 -0.908 0.000 0.891 229 L HN 0.251 nan 8.230 nan 0.000 0.432 230 S N -0.587 115.156 115.700 0.071 0.000 2.368 230 S HA -0.176 4.286 4.470 -0.012 0.000 0.225 230 S C 2.040 176.732 174.600 0.152 0.000 1.030 230 S CA 1.172 59.507 58.200 0.225 0.000 0.999 230 S CB -0.219 63.103 63.200 0.202 0.000 0.844 230 S HN 0.335 nan 8.310 nan 0.000 0.459 231 R N -0.080 120.456 120.500 0.060 0.000 2.091 231 R HA -0.095 4.237 4.340 -0.012 0.000 0.238 231 R C 2.141 178.588 176.300 0.245 0.000 1.136 231 R CA 1.573 57.737 56.100 0.106 0.000 0.959 231 R CB -0.415 29.911 30.300 0.044 0.000 0.856 231 R HN 0.387 nan 8.270 nan 0.000 0.437 232 Y N 0.116 120.471 120.300 0.092 0.000 2.165 232 Y HA -0.136 4.407 4.550 -0.012 0.000 0.286 232 Y C 2.440 178.413 175.900 0.121 0.000 1.155 232 Y CA 0.618 58.767 58.100 0.080 0.000 1.164 232 Y CB -1.093 37.384 38.460 0.029 0.000 0.978 232 Y HN 0.120 nan 8.280 nan 0.000 0.513 233 A N -0.244 122.767 122.820 0.319 0.000 1.902 233 A HA -0.128 4.185 4.320 -0.012 0.000 0.217 233 A C 2.566 180.391 177.584 0.402 0.000 1.181 233 A CA 1.903 54.144 52.037 0.339 0.000 0.623 233 A CB -1.184 18.021 19.000 0.342 0.000 0.818 233 A HN 0.228 nan 8.150 nan 0.000 0.443 234 V N 0.004 120.097 119.914 0.300 0.000 2.287 234 V HA -0.356 3.757 4.120 -0.012 0.000 0.248 234 V C 2.679 178.904 176.094 0.218 0.000 1.053 234 V CA 2.409 64.852 62.300 0.238 0.000 1.027 234 V CB -0.946 30.983 31.823 0.177 0.000 0.646 234 V HN 0.658 nan 8.190 nan 0.000 0.447 235 Q N -0.699 119.233 119.800 0.221 0.000 2.084 235 Q HA -0.164 4.169 4.340 -0.012 0.000 0.202 235 Q C 2.330 178.431 176.000 0.169 0.000 0.978 235 Q CA 1.816 57.731 55.803 0.187 0.000 0.844 235 Q CB -0.312 28.530 28.738 0.174 0.000 0.898 235 Q HN 0.564 nan 8.270 nan 0.000 0.426 236 V N 1.032 121.075 119.914 0.214 0.000 2.295 236 V HA -0.299 3.814 4.120 -0.012 0.000 0.246 236 V C 2.302 178.499 176.094 0.172 0.000 1.049 236 V CA 1.844 64.277 62.300 0.222 0.000 1.024 236 V CB -1.080 30.950 31.823 0.345 0.000 0.648 236 V HN 0.414 nan 8.190 nan 0.000 0.447 237 A N -0.581 122.374 122.820 0.226 0.000 1.940 237 A HA -0.290 4.023 4.320 -0.012 0.000 0.219 237 A C 2.191 179.758 177.584 -0.028 0.000 1.176 237 A CA 2.170 54.197 52.037 -0.016 0.000 0.631 237 A CB -0.483 18.520 19.000 0.005 0.000 0.814 237 A HN 0.640 nan 8.150 nan 0.000 0.446 238 E N -0.956 119.263 120.200 0.033 0.000 2.072 238 E HA -0.039 4.304 4.350 -0.012 0.000 0.190 238 E C 2.198 178.667 176.600 -0.219 0.000 0.982 238 E CA 0.676 57.087 56.400 0.018 0.000 0.803 238 E CB -0.340 29.459 29.700 0.166 0.000 0.755 238 E HN 0.595 nan 8.360 nan 0.000 0.453 239 G N 1.019 109.676 108.800 -0.237 0.000 2.446 239 G HA2 -0.258 3.695 3.960 -0.012 0.000 0.217 239 G HA3 -0.258 3.695 3.960 -0.012 0.000 0.217 239 G C 1.482 176.208 174.900 -0.290 0.000 1.168 239 G CA 0.727 45.591 45.100 -0.393 0.000 0.771 239 G HN 0.083 nan 8.290 nan 0.000 0.551 240 M N 1.159 120.546 119.600 -0.356 0.000 2.159 240 M HA 0.019 4.491 4.480 -0.012 0.000 0.263 240 M C 2.823 178.813 176.300 -0.516 0.000 1.063 240 M CA 1.199 56.104 55.300 -0.658 0.000 1.110 240 M CB -1.627 30.052 32.600 -1.536 0.000 1.374 240 M HN 0.281 nan 8.290 nan 0.000 0.411 241 G N -1.337 107.297 108.800 -0.276 0.000 2.422 241 G HA2 -0.282 3.670 3.960 -0.012 0.000 0.218 241 G HA3 -0.282 3.670 3.960 -0.012 0.000 0.218 241 G C 1.557 176.431 174.900 -0.043 0.000 1.146 241 G CA 0.679 45.745 45.100 -0.056 0.000 0.769 241 G HN 0.454 nan 8.290 nan 0.000 0.547 242 Y N 1.138 121.308 120.300 -0.218 0.000 2.114 242 Y HA -0.074 4.469 4.550 -0.013 0.000 0.284 242 Y C 2.633 178.492 175.900 -0.068 0.000 1.143 242 Y CA 1.530 59.532 58.100 -0.162 0.000 1.135 242 Y CB -0.262 37.996 38.460 -0.336 0.000 0.980 242 Y HN 0.110 nan 8.280 nan 0.000 0.499 243 L N 0.173 121.428 121.223 0.054 0.000 2.012 243 L HA -0.251 4.081 4.340 -0.012 0.000 0.210 243 L C 2.566 179.497 176.870 0.101 0.000 1.073 243 L CA 2.017 56.925 54.840 0.113 0.000 0.748 243 L CB -0.715 41.430 42.059 0.144 0.000 0.891 243 L HN 0.318 nan 8.230 nan 0.000 0.431 244 E N 0.208 120.398 120.200 -0.016 0.000 2.085 244 E HA -0.254 4.089 4.350 -0.012 0.000 0.194 244 E C 2.275 178.761 176.600 -0.190 0.000 0.994 244 E CA 1.598 57.889 56.400 -0.180 0.000 0.801 244 E CB 0.040 29.622 29.700 -0.196 0.000 0.743 244 E HN 0.512 nan 8.360 nan 0.000 0.453 245 S N 0.076 115.691 115.700 -0.141 0.000 2.423 245 S HA -0.099 4.363 4.470 -0.012 0.000 0.231 245 S C 1.531 176.043 174.600 -0.147 0.000 1.014 245 S CA 0.843 58.958 58.200 -0.142 0.000 0.965 245 S CB -0.074 63.040 63.200 -0.145 0.000 0.785 245 S HN 0.153 nan 8.310 nan 0.000 0.495 246 K N 0.590 120.906 120.400 -0.141 0.000 2.410 246 K HA 0.307 4.620 4.320 -0.012 0.000 0.200 246 K C -0.045 176.441 176.600 -0.189 0.000 1.023 246 K CA -0.218 55.994 56.287 -0.126 0.000 1.149 246 K CB 0.125 32.602 32.500 -0.038 0.000 0.859 246 K HN 0.286 nan 8.250 nan 0.000 0.514 247 R N -0.453 120.003 120.500 -0.073 0.000 3.936 247 R HA -0.155 4.177 4.340 -0.012 0.000 0.366 247 R C -0.807 175.471 176.300 -0.037 0.000 1.158 247 R CA 0.543 56.643 56.100 -0.001 0.000 0.969 247 R CB -2.146 28.087 30.300 -0.112 0.000 1.504 247 R HN 0.049 nan 8.270 nan 0.000 0.538 248 F N 1.615 121.667 119.950 0.171 0.000 2.396 248 F HA 0.407 4.926 4.527 -0.013 0.000 0.343 248 F C 1.356 177.276 175.800 0.202 0.000 1.104 248 F CA -0.951 57.123 58.000 0.122 0.000 1.161 248 F CB 0.759 39.796 39.000 0.062 0.000 1.146 248 F HN 0.002 nan 8.300 nan 0.000 0.522 249 I N 0.752 121.483 120.570 0.268 0.000 2.412 249 I HA 0.348 4.511 4.170 -0.012 0.000 0.296 249 I C 0.695 176.930 176.117 0.196 0.000 0.987 249 I CA -0.562 60.859 61.300 0.201 0.000 1.180 249 I CB 1.613 39.636 38.000 0.037 0.000 1.340 249 I HN 0.667 nan 8.210 nan 0.000 0.455 250 H N 6.518 125.683 119.070 0.158 0.000 2.355 250 H HA 0.125 4.674 4.556 -0.011 0.000 0.303 250 H C 0.716 176.066 175.328 0.036 0.000 1.061 250 H CA 1.494 57.606 56.048 0.108 0.000 1.368 250 H CB 0.444 30.276 29.762 0.116 0.000 1.412 250 H HN 0.826 nan 8.280 nan 0.000 0.523 251 R N -0.465 120.164 120.500 0.216 0.000 3.922 251 R HA -0.165 4.167 4.340 -0.012 0.000 0.447 251 R C -0.516 175.860 176.300 0.126 0.000 1.035 251 R CA 1.120 57.279 56.100 0.098 0.000 1.289 251 R CB -1.555 28.505 30.300 -0.399 0.000 1.906 251 R HN 0.333 nan 8.270 nan 0.000 0.540 252 D N 0.108 120.686 120.400 0.296 0.000 2.881 252 D HA 0.214 4.847 4.640 -0.012 0.000 0.325 252 D C -0.418 176.054 176.300 0.286 0.000 1.621 252 D CA -0.183 53.928 54.000 0.185 0.000 0.785 252 D CB 0.403 41.168 40.800 -0.058 0.000 1.233 252 D HN 0.080 nan 8.370 nan 0.000 0.447 253 L N 1.437 122.862 121.223 0.336 0.000 2.499 253 L HA 0.494 4.827 4.340 -0.012 0.000 0.273 253 L C 0.171 177.114 176.870 0.122 0.000 1.195 253 L CA 0.296 55.203 54.840 0.111 0.000 0.882 253 L CB 0.645 42.816 42.059 0.188 0.000 1.133 253 L HN 0.221 nan 8.230 nan 0.000 0.483 254 A N 2.801 125.629 122.820 0.013 0.000 2.599 254 A HA 0.565 4.877 4.320 -0.012 0.000 0.294 254 A C 0.279 177.878 177.584 0.025 0.000 1.055 254 A CA 0.044 52.087 52.037 0.011 0.000 0.683 254 A CB 0.738 19.407 19.000 -0.552 0.000 1.278 254 A HN 0.771 nan 8.150 nan 0.000 0.412 255 A N 1.266 124.174 122.820 0.145 0.000 1.958 255 A HA -0.212 4.101 4.320 -0.012 0.000 0.221 255 A C 1.945 179.516 177.584 -0.021 0.000 1.178 255 A CA 2.267 54.340 52.037 0.059 0.000 0.642 255 A CB -0.659 18.401 19.000 0.100 0.000 0.816 255 A HN 1.283 nan 8.150 nan 0.000 0.453 256 R N -0.841 119.634 120.500 -0.042 0.000 2.241 256 R HA -0.048 4.285 4.340 -0.012 0.000 0.224 256 R C 0.431 176.662 176.300 -0.116 0.000 1.101 256 R CA 1.545 57.595 56.100 -0.083 0.000 0.995 256 R CB -0.462 29.770 30.300 -0.113 0.000 0.870 256 R HN 0.367 nan 8.270 nan 0.000 0.463 257 N N 0.539 119.161 118.700 -0.131 0.000 2.270 257 N HA 0.172 4.905 4.740 -0.012 0.000 0.198 257 N C -0.473 174.938 175.510 -0.166 0.000 1.117 257 N CA 0.166 53.120 53.050 -0.160 0.000 0.845 257 N CB 0.502 38.890 38.487 -0.165 0.000 0.980 257 N HN 0.203 nan 8.380 nan 0.000 0.486 258 L N 1.150 122.295 121.223 -0.131 0.000 2.289 258 L HA 0.464 4.797 4.340 -0.012 0.000 0.285 258 L C -0.178 176.612 176.870 -0.133 0.000 1.049 258 L CA -0.484 54.276 54.840 -0.132 0.000 0.804 258 L CB 1.469 43.458 42.059 -0.117 0.000 1.195 258 L HN -0.224 nan 8.230 nan 0.000 0.428 259 L N 3.798 124.940 121.223 -0.135 0.000 2.346 259 L HA 0.446 4.779 4.340 -0.012 0.000 0.276 259 L C -0.702 176.084 176.870 -0.139 0.000 1.006 259 L CA -0.815 53.955 54.840 -0.118 0.000 0.817 259 L CB 2.347 44.347 42.059 -0.098 0.000 1.272 259 L HN 0.368 nan 8.230 nan 0.000 0.421 260 L N 2.371 123.522 121.223 -0.120 0.000 2.260 260 L HA 0.416 4.748 4.340 -0.012 0.000 0.289 260 L C 0.786 177.614 176.870 -0.069 0.000 1.057 260 L CA 0.418 55.182 54.840 -0.126 0.000 0.811 260 L CB 1.236 43.253 42.059 -0.070 0.000 1.184 260 L HN 0.785 nan 8.230 nan 0.000 0.429 261 A N 3.112 125.891 122.820 -0.068 0.000 1.861 261 A HA 0.183 4.495 4.320 -0.012 0.000 0.212 261 A C 0.936 178.511 177.584 -0.015 0.000 1.199 261 A CA 1.366 53.383 52.037 -0.033 0.000 0.613 261 A CB -0.326 18.658 19.000 -0.027 0.000 0.846 261 A HN 0.689 nan 8.150 nan 0.000 0.446 262 T N -5.531 109.016 114.554 -0.011 0.000 2.804 262 T HA 0.459 4.801 4.350 -0.012 0.000 0.290 262 T C 0.468 175.190 174.700 0.037 0.000 1.099 262 T CA -0.734 61.371 62.100 0.009 0.000 1.011 262 T CB 1.013 69.890 68.868 0.015 0.000 1.291 262 T HN 0.090 nan 8.240 nan 0.000 0.523 263 R N 0.478 121.009 120.500 0.051 0.000 2.200 263 R HA -0.043 4.289 4.340 -0.012 0.000 0.234 263 R C 0.438 176.874 176.300 0.226 0.000 1.127 263 R CA 1.285 57.452 56.100 0.112 0.000 0.989 263 R CB -0.434 29.876 30.300 0.015 0.000 0.869 263 R HN 0.660 nan 8.270 nan 0.000 0.459 264 D N -0.322 120.173 120.400 0.159 0.000 2.369 264 D HA 0.068 4.700 4.640 -0.012 0.000 0.211 264 D C -0.193 176.226 176.300 0.197 0.000 1.077 264 D CA 0.045 54.165 54.000 0.200 0.000 0.842 264 D CB 0.504 41.366 40.800 0.103 0.000 0.947 264 D HN -0.039 nan 8.370 nan 0.000 0.509 265 L N 1.226 122.503 121.223 0.091 0.000 2.504 265 L HA 0.327 4.659 4.340 -0.012 0.000 0.265 265 L C -1.321 175.477 176.870 -0.120 0.000 0.975 265 L CA -0.849 53.996 54.840 0.009 0.000 0.864 265 L CB 1.931 43.996 42.059 0.011 0.000 1.212 265 L HN -0.311 nan 8.230 nan 0.000 0.416 266 V N 5.683 125.490 119.914 -0.178 0.000 2.539 266 V HA 0.618 4.730 4.120 -0.012 0.000 0.292 266 V C -0.447 175.591 176.094 -0.094 0.000 1.045 266 V CA -0.311 61.846 62.300 -0.239 0.000 0.945 266 V CB 1.624 33.228 31.823 -0.365 0.000 0.993 266 V HN 0.837 nan 8.190 nan 0.000 0.464 267 K N 6.044 126.390 120.400 -0.090 0.000 2.427 267 K HA 0.557 4.870 4.320 -0.012 0.000 0.252 267 K C -1.014 175.549 176.600 -0.062 0.000 0.931 267 K CA -0.669 55.596 56.287 -0.037 0.000 0.793 267 K CB 2.399 34.887 32.500 -0.020 0.000 1.211 267 K HN 0.596 nan 8.250 nan 0.000 0.426 268 I N 1.704 122.252 120.570 -0.037 0.000 2.587 268 I HA 0.051 4.214 4.170 -0.012 0.000 0.284 268 I C 0.990 176.966 176.117 -0.234 0.000 1.134 268 I CA 0.493 61.709 61.300 -0.140 0.000 1.410 268 I CB 0.609 38.542 38.000 -0.112 0.000 1.392 268 I HN 0.858 nan 8.210 nan 0.000 0.545 269 G N 5.311 113.904 108.800 -0.346 0.000 4.432 269 G HA2 0.175 4.127 3.960 -0.012 0.000 0.294 269 G HA3 0.175 4.127 3.960 -0.012 0.000 0.294 269 G C -0.564 174.088 174.900 -0.414 0.000 1.141 269 G CA -0.075 44.838 45.100 -0.312 0.000 0.895 269 G HN 0.647 nan 8.290 nan 0.000 0.548 270 D N -0.397 119.556 120.400 -0.745 0.000 2.886 270 D HA 0.305 4.937 4.640 -0.012 0.000 0.216 270 D C -1.097 174.680 176.300 -0.871 0.000 1.256 270 D CA -0.440 53.211 54.000 -0.583 0.000 0.844 270 D CB 1.682 42.294 40.800 -0.314 0.000 1.669 270 D HN -0.040 nan 8.370 nan 0.000 0.513 271 F N 1.044 120.918 119.950 -0.128 0.000 2.859 271 F HA 0.273 4.792 4.527 -0.013 0.000 0.324 271 F C 1.923 177.578 175.800 -0.243 0.000 1.158 271 F CA -0.324 57.548 58.000 -0.214 0.000 1.147 271 F CB 1.019 39.919 39.000 -0.167 0.000 1.137 271 F HN 0.501 nan 8.300 nan 0.000 0.516 272 G N 0.754 109.478 108.800 -0.127 0.000 2.503 272 G HA2 -0.224 3.728 3.960 -0.012 0.000 0.221 272 G HA3 -0.224 3.728 3.960 -0.012 0.000 0.221 272 G C 1.389 176.212 174.900 -0.128 0.000 1.131 272 G CA 1.104 46.140 45.100 -0.106 0.000 0.756 272 G HN 0.403 nan 8.290 nan 0.000 0.572 273 L N -0.499 120.585 121.223 -0.233 0.000 2.766 273 L HA 0.417 4.749 4.340 -0.012 0.000 0.242 273 L C 1.082 177.785 176.870 -0.279 0.000 1.136 273 L CA -0.457 54.225 54.840 -0.263 0.000 0.933 273 L CB 0.243 42.111 42.059 -0.317 0.000 1.241 273 L HN 0.205 nan 8.230 nan 0.000 0.522 274 M N 1.485 120.941 119.600 -0.239 0.000 2.252 274 M HA 0.144 4.616 4.480 -0.012 0.000 0.348 274 M C -0.503 175.759 176.300 -0.063 0.000 1.334 274 M CA 0.717 55.928 55.300 -0.147 0.000 1.071 274 M CB 0.276 32.824 32.600 -0.086 0.000 1.763 274 M HN 0.026 nan 8.290 nan 0.000 0.452 275 R N 3.568 124.051 120.500 -0.029 0.000 2.744 275 R HA 0.620 4.952 4.340 -0.012 0.000 0.279 275 R C -1.147 175.229 176.300 0.128 0.000 0.977 275 R CA -0.784 55.293 56.100 -0.038 0.000 0.906 275 R CB 1.750 31.752 30.300 -0.497 0.000 1.197 275 R HN 0.840 nan 8.270 nan 0.000 0.463 276 A N 2.939 125.803 122.820 0.073 0.000 2.388 276 A HA 0.395 4.707 4.320 -0.012 0.000 0.257 276 A C 0.088 177.637 177.584 -0.058 0.000 1.095 276 A CA -0.353 51.554 52.037 -0.216 0.000 0.791 276 A CB 0.247 19.050 19.000 -0.327 0.000 1.029 276 A HN 0.592 nan 8.150 nan 0.000 0.489 277 L N 3.869 125.039 121.223 -0.089 0.000 2.290 277 L HA 0.277 4.610 4.340 -0.012 0.000 0.284 277 L C -1.924 174.937 176.870 -0.015 0.000 1.078 277 L CA -1.776 53.065 54.840 0.001 0.000 0.815 277 L CB 1.116 43.152 42.059 -0.037 0.000 1.162 277 L HN 0.498 nan 8.230 nan 0.000 0.435 278 P HA 0.011 nan 4.420 nan 0.000 0.268 278 P C -0.063 177.229 177.300 -0.014 0.000 1.208 278 P CA -0.220 62.880 63.100 -0.000 0.000 0.777 278 P CB 0.643 32.348 31.700 0.008 0.000 0.875 279 Q N 0.926 120.715 119.800 -0.019 0.000 2.096 279 Q HA -0.109 4.223 4.340 -0.012 0.000 0.204 279 Q C 0.728 176.720 176.000 -0.014 0.000 0.982 279 Q CA 1.588 57.380 55.803 -0.019 0.000 0.850 279 Q CB -0.438 28.288 28.738 -0.019 0.000 0.901 279 Q HN 0.414 nan 8.270 nan 0.000 0.422 280 N N 1.392 120.085 118.700 -0.011 0.000 2.597 280 N HA 0.054 4.787 4.740 -0.012 0.000 0.269 280 N C -1.020 174.484 175.510 -0.010 0.000 1.204 280 N CA 0.257 53.302 53.050 -0.009 0.000 0.947 280 N CB 0.380 38.863 38.487 -0.005 0.000 1.258 280 N HN 0.128 nan 8.380 nan 0.000 0.508 281 D N -0.752 119.636 120.400 -0.019 0.000 2.859 281 D HA 0.145 4.778 4.640 -0.012 0.000 0.223 281 D C 0.153 176.403 176.300 -0.084 0.000 1.218 281 D CA -0.354 53.628 54.000 -0.030 0.000 0.850 281 D CB 2.326 43.125 40.800 -0.000 0.000 1.656 281 D HN -0.139 nan 8.370 nan 0.000 0.484 282 D N -0.326 119.950 120.400 -0.206 0.000 2.431 282 D HA 0.073 4.706 4.640 -0.012 0.000 0.227 282 D C -0.166 175.837 176.300 -0.495 0.000 1.030 282 D CA 0.934 54.675 54.000 -0.431 0.000 0.897 282 D CB 0.594 40.936 40.800 -0.764 0.000 1.058 282 D HN 0.454 nan 8.370 nan 0.000 0.500 283 H N -2.150 116.954 119.070 0.056 0.000 2.927 283 H HA 0.528 5.077 4.556 -0.013 0.000 0.316 283 H C -1.387 174.043 175.328 0.171 0.000 1.403 283 H CA -0.933 55.173 56.048 0.097 0.000 1.288 283 H CB 1.439 31.244 29.762 0.072 0.000 1.944 283 H HN -0.147 nan 8.280 nan 0.000 0.629 284 Y N 0.185 120.614 120.300 0.216 0.000 2.313 284 Y HA 0.354 4.896 4.550 -0.014 0.000 0.320 284 Y C -1.703 174.307 175.900 0.184 0.000 1.171 284 Y CA -0.887 57.302 58.100 0.147 0.000 1.093 284 Y CB 1.266 39.785 38.460 0.099 0.000 1.224 284 Y HN 0.474 nan 8.280 nan 0.000 0.421 285 V N 7.546 127.576 119.914 0.193 0.000 2.455 285 V HA 0.128 4.241 4.120 -0.012 0.000 0.273 285 V C 0.532 176.805 176.094 0.298 0.000 1.045 285 V CA -0.065 62.365 62.300 0.216 0.000 0.976 285 V CB 1.033 32.896 31.823 0.067 0.000 0.993 285 V HN 0.855 nan 8.190 nan 0.000 0.475 286 M N 4.785 124.596 119.600 0.350 0.000 2.228 286 M HA 0.234 4.706 4.480 -0.012 0.000 0.351 286 M C 0.340 176.715 176.300 0.125 0.000 1.233 286 M CA -0.057 55.366 55.300 0.204 0.000 1.129 286 M CB 0.520 33.137 32.600 0.029 0.000 1.604 286 M HN 0.688 nan 8.290 nan 0.000 0.457 287 Q N 2.661 122.507 119.800 0.078 0.000 2.392 287 Q HA -0.023 4.309 4.340 -0.012 0.000 0.262 287 Q C 0.477 176.487 176.000 0.016 0.000 1.003 287 Q CA 0.151 55.991 55.803 0.063 0.000 0.888 287 Q CB 0.644 29.440 28.738 0.096 0.000 1.260 287 Q HN 0.719 nan 8.270 nan 0.000 0.435 288 E N 0.789 121.047 120.200 0.096 0.000 2.204 288 E HA -0.197 4.145 4.350 -0.012 0.000 0.195 288 E C 1.541 178.195 176.600 0.090 0.000 0.990 288 E CA 0.806 57.261 56.400 0.092 0.000 0.821 288 E CB 0.070 29.833 29.700 0.104 0.000 0.750 288 E HN 0.622 nan 8.360 nan 0.000 0.477 289 H N -0.091 118.998 119.070 0.031 0.000 2.548 289 H HA 0.147 4.700 4.556 -0.005 0.000 0.268 289 H C 0.379 175.712 175.328 0.009 0.000 0.975 289 H CA 0.018 56.079 56.048 0.022 0.000 1.195 289 H CB 0.043 29.817 29.762 0.020 0.000 1.397 289 H HN -0.072 nan 8.280 nan 0.000 0.572 290 R N 0.972 121.226 120.500 -0.409 0.000 2.528 290 R HA 0.436 4.769 4.340 -0.012 0.000 0.271 290 R C -0.617 175.589 176.300 -0.157 0.000 1.056 290 R CA -0.685 55.226 56.100 -0.315 0.000 1.117 290 R CB 1.165 31.247 30.300 -0.363 0.000 1.085 290 R HN 0.028 nan 8.270 nan 0.000 0.530 291 K N 0.784 121.096 120.400 -0.148 0.000 2.535 291 K HA 0.291 4.604 4.320 -0.012 0.000 0.251 291 K C -1.745 174.769 176.600 -0.144 0.000 0.942 291 K CA -0.520 55.687 56.287 -0.132 0.000 0.798 291 K CB 1.905 34.328 32.500 -0.129 0.000 1.267 291 K HN 0.342 nan 8.250 nan 0.000 0.434 292 V N 5.553 125.397 119.914 -0.115 0.000 2.495 292 V HA 0.519 4.631 4.120 -0.012 0.000 0.298 292 V C -2.201 173.805 176.094 -0.147 0.000 1.031 292 V CA -2.193 60.065 62.300 -0.071 0.000 0.871 292 V CB 1.595 33.486 31.823 0.115 0.000 0.988 292 V HN 0.771 nan 8.190 nan 0.000 0.432 293 P HA 0.077 nan 4.420 nan 0.000 0.261 293 P C 0.384 177.782 177.300 0.162 0.000 1.183 293 P CA 0.171 63.248 63.100 -0.039 0.000 0.761 293 P CB 0.174 31.930 31.700 0.094 0.000 0.785 294 F N 2.623 122.725 119.950 0.253 0.000 2.154 294 F HA -0.237 4.283 4.527 -0.012 0.000 0.301 294 F C 2.372 178.300 175.800 0.215 0.000 1.087 294 F CA 1.817 59.923 58.000 0.176 0.000 1.274 294 F CB -1.603 37.445 39.000 0.079 0.000 1.009 294 F HN 0.335 nan 8.300 nan 0.000 0.485 295 A N -1.083 122.026 122.820 0.482 0.000 2.125 295 A HA -0.164 4.149 4.320 -0.012 0.000 0.219 295 A C 1.921 179.630 177.584 0.209 0.000 1.156 295 A CA 0.989 53.219 52.037 0.322 0.000 0.671 295 A CB -0.999 18.079 19.000 0.131 0.000 0.794 295 A HN 0.623 nan 8.150 nan 0.000 0.459 296 W N -1.392 120.077 121.300 0.282 0.000 3.114 296 W HA 0.160 4.813 4.660 -0.011 0.000 0.279 296 W C -0.064 176.687 176.519 0.386 0.000 1.277 296 W CA -0.754 56.787 57.345 0.327 0.000 1.630 296 W CB -0.167 29.451 29.460 0.263 0.000 1.087 296 W HN 0.082 nan 8.180 nan 0.000 0.637 297 C N 1.624 121.168 119.300 0.406 0.000 2.527 297 C HA 0.585 5.038 4.460 -0.012 0.000 0.396 297 C C 1.175 175.931 174.990 -0.389 0.000 1.289 297 C CA -0.686 58.401 59.018 0.116 0.000 2.047 297 C CB 0.046 27.847 27.740 0.101 0.000 2.568 297 C HN 0.198 nan 8.230 nan 0.000 0.573 298 A N 5.497 127.861 122.820 -0.760 0.000 2.466 298 A HA 0.309 4.622 4.320 -0.012 0.000 0.238 298 A C -1.217 175.779 177.584 -0.981 0.000 1.074 298 A CA -0.544 50.598 52.037 -1.492 0.000 0.774 298 A CB -0.248 18.268 19.000 -0.807 0.000 1.015 298 A HN 0.715 nan 8.150 nan 0.000 0.498 299 P HA -0.199 nan 4.420 nan 0.000 0.216 299 P C 1.305 178.352 177.300 -0.422 0.000 1.150 299 P CA 1.654 64.401 63.100 -0.588 0.000 0.837 299 P CB 0.077 31.464 31.700 -0.522 0.000 0.786 300 E N -0.447 119.490 120.200 -0.439 0.000 2.208 300 E HA -0.080 4.263 4.350 -0.012 0.000 0.193 300 E C 1.550 177.955 176.600 -0.326 0.000 0.988 300 E CA 1.250 57.458 56.400 -0.320 0.000 0.828 300 E CB -1.068 28.465 29.700 -0.278 0.000 0.763 300 E HN 0.155 nan 8.360 nan 0.000 0.478 301 S N 1.122 116.547 115.700 -0.458 0.000 2.387 301 S HA 0.066 4.528 4.470 -0.012 0.000 0.226 301 S C 2.112 176.572 174.600 -0.233 0.000 1.026 301 S CA 0.622 58.489 58.200 -0.556 0.000 0.972 301 S CB -0.174 62.461 63.200 -0.943 0.000 0.814 301 S HN 0.202 nan 8.310 nan 0.000 0.477 302 L N 0.978 122.085 121.223 -0.194 0.000 2.093 302 L HA -0.068 4.264 4.340 -0.012 0.000 0.208 302 L C 2.462 179.297 176.870 -0.058 0.000 1.085 302 L CA 1.173 55.979 54.840 -0.058 0.000 0.755 302 L CB -0.346 41.654 42.059 -0.099 0.000 0.904 302 L HN 0.243 nan 8.230 nan 0.000 0.435 303 K N -0.455 119.877 120.400 -0.113 0.000 1.991 303 K HA -0.080 4.232 4.320 -0.012 0.000 0.207 303 K C 1.640 178.207 176.600 -0.055 0.000 1.045 303 K CA 1.915 58.150 56.287 -0.086 0.000 0.937 303 K CB -0.034 32.402 32.500 -0.107 0.000 0.720 303 K HN 0.364 nan 8.250 nan 0.000 0.438 304 T N -2.418 112.095 114.554 -0.069 0.000 3.091 304 T HA 0.273 4.616 4.350 -0.012 0.000 0.277 304 T C 0.019 174.722 174.700 0.007 0.000 0.996 304 T CA -0.540 61.538 62.100 -0.037 0.000 0.897 304 T CB 0.267 69.097 68.868 -0.065 0.000 1.109 304 T HN 0.170 nan 8.240 nan 0.000 0.534 305 R N 0.652 121.166 120.500 0.023 0.000 3.770 305 R HA -0.116 4.216 4.340 -0.012 0.000 0.305 305 R C -0.792 175.636 176.300 0.213 0.000 1.184 305 R CA 0.843 57.041 56.100 0.164 0.000 0.823 305 R CB -2.987 27.440 30.300 0.211 0.000 1.285 305 R HN 0.453 nan 8.270 nan 0.000 0.499 306 T N 1.120 115.659 114.554 -0.025 0.000 2.780 306 T HA 0.504 4.847 4.350 -0.012 0.000 0.294 306 T C -0.068 174.531 174.700 -0.169 0.000 0.949 306 T CA 0.178 62.282 62.100 0.006 0.000 1.074 306 T CB 0.429 69.232 68.868 -0.108 0.000 0.910 306 T HN 0.099 nan 8.240 nan 0.000 0.501 307 F N 1.747 121.770 119.950 0.121 0.000 2.546 307 F HA 0.661 5.181 4.527 -0.011 0.000 0.320 307 F C 0.723 176.601 175.800 0.130 0.000 1.076 307 F CA -0.673 57.396 58.000 0.114 0.000 0.928 307 F CB 2.174 41.225 39.000 0.084 0.000 1.189 307 F HN 0.687 nan 8.300 nan 0.000 0.465 308 S N -0.323 115.528 115.700 0.253 0.000 2.727 308 S HA 0.346 4.809 4.470 -0.012 0.000 0.278 308 S C 0.110 174.782 174.600 0.120 0.000 1.186 308 S CA -0.819 57.450 58.200 0.115 0.000 0.836 308 S CB 1.215 64.501 63.200 0.144 0.000 1.186 308 S HN 0.621 nan 8.310 nan 0.000 0.499 309 H N 0.417 119.613 119.070 0.209 0.000 2.387 309 H HA 0.086 4.635 4.556 -0.012 0.000 0.299 309 H C 2.360 177.826 175.328 0.231 0.000 1.090 309 H CA 1.871 58.074 56.048 0.257 0.000 1.332 309 H CB -0.715 29.171 29.762 0.207 0.000 1.386 309 H HN 0.749 nan 8.280 nan 0.000 0.516 310 A N 0.964 123.942 122.820 0.263 0.000 1.969 310 A HA -0.160 4.153 4.320 -0.012 0.000 0.218 310 A C 2.690 180.415 177.584 0.235 0.000 1.169 310 A CA 1.754 53.904 52.037 0.188 0.000 0.635 310 A CB -0.505 18.582 19.000 0.145 0.000 0.810 310 A HN 0.524 nan 8.150 nan 0.000 0.445 311 S N -0.133 115.704 115.700 0.228 0.000 2.406 311 S HA -0.145 4.318 4.470 -0.012 0.000 0.228 311 S C 1.397 176.243 174.600 0.410 0.000 1.020 311 S CA 1.271 59.611 58.200 0.233 0.000 0.965 311 S CB -0.418 62.794 63.200 0.019 0.000 0.798 311 S HN 0.446 nan 8.310 nan 0.000 0.488 312 D N 1.906 122.582 120.400 0.460 0.000 2.123 312 D HA -0.053 4.580 4.640 -0.012 0.000 0.196 312 D C 2.036 178.731 176.300 0.659 0.000 0.992 312 D CA 1.706 56.067 54.000 0.601 0.000 0.833 312 D CB -0.906 40.305 40.800 0.685 0.000 0.954 312 D HN 0.434 nan 8.370 nan 0.000 0.455 313 T N 0.438 115.214 114.554 0.371 0.000 2.684 313 T HA -0.188 4.155 4.350 -0.012 0.000 0.267 313 T C 1.614 176.522 174.700 0.347 0.000 1.036 313 T CA 1.023 63.172 62.100 0.081 0.000 1.148 313 T CB -0.328 68.422 68.868 -0.197 0.000 0.863 313 T HN 0.340 nan 8.240 nan 0.000 0.436 314 W N 1.762 123.213 121.300 0.252 0.000 2.317 314 W HA -0.183 4.470 4.660 -0.012 0.000 0.318 314 W C 1.975 178.776 176.519 0.469 0.000 1.227 314 W CA 1.463 59.028 57.345 0.368 0.000 1.269 314 W CB -0.623 28.999 29.460 0.270 0.000 1.155 314 W HN 0.317 nan 8.180 nan 0.000 0.484 315 M N -0.862 119.192 119.600 0.757 0.000 2.175 315 M HA -0.199 4.274 4.480 -0.012 0.000 0.264 315 M C 2.195 178.841 176.300 0.578 0.000 1.063 315 M CA 1.755 57.475 55.300 0.700 0.000 1.119 315 M CB -1.094 31.891 32.600 0.642 0.000 1.377 315 M HN -0.104 nan 8.290 nan 0.000 0.415 316 F N 1.288 121.487 119.950 0.415 0.000 2.126 316 F HA -0.134 4.385 4.527 -0.013 0.000 0.299 316 F C 2.210 178.148 175.800 0.229 0.000 1.096 316 F CA 1.896 60.098 58.000 0.337 0.000 1.255 316 F CB -0.761 38.493 39.000 0.423 0.000 0.997 316 F HN 0.087 nan 8.300 nan 0.000 0.479 317 G N -0.102 108.824 108.800 0.211 0.000 2.446 317 G HA2 -0.234 3.719 3.960 -0.012 0.000 0.217 317 G HA3 -0.234 3.719 3.960 -0.012 0.000 0.217 317 G C 1.722 176.759 174.900 0.229 0.000 1.168 317 G CA 1.290 46.319 45.100 -0.119 0.000 0.771 317 G HN 0.351 nan 8.290 nan 0.000 0.551 318 V N 1.039 121.241 119.914 0.480 0.000 2.343 318 V HA -0.190 3.922 4.120 -0.012 0.000 0.247 318 V C 3.132 179.413 176.094 0.312 0.000 1.051 318 V CA 2.319 64.825 62.300 0.343 0.000 1.036 318 V CB -1.041 30.837 31.823 0.092 0.000 0.654 318 V HN 0.390 nan 8.190 nan 0.000 0.451 319 T N 0.306 115.028 114.554 0.280 0.000 2.746 319 T HA -0.135 4.207 4.350 -0.012 0.000 0.267 319 T C 1.933 176.662 174.700 0.049 0.000 1.039 319 T CA 1.430 63.647 62.100 0.194 0.000 1.142 319 T CB -0.295 68.630 68.868 0.095 0.000 0.866 319 T HN 0.269 nan 8.240 nan 0.000 0.444 320 L N -0.845 120.308 121.223 -0.117 0.000 2.012 320 L HA -0.151 4.181 4.340 -0.012 0.000 0.210 320 L C 2.436 179.418 176.870 0.187 0.000 1.073 320 L CA 1.712 56.522 54.840 -0.049 0.000 0.748 320 L CB -0.427 41.498 42.059 -0.223 0.000 0.891 320 L HN 0.439 nan 8.230 nan 0.000 0.431 321 W N 1.238 122.568 121.300 0.049 0.000 2.338 321 W HA -0.234 4.419 4.660 -0.012 0.000 0.304 321 W C 2.462 179.006 176.519 0.041 0.000 1.212 321 W CA 1.870 59.272 57.345 0.095 0.000 1.264 321 W CB -0.034 29.529 29.460 0.172 0.000 1.142 321 W HN 0.124 nan 8.180 nan 0.000 0.512 322 E N -0.425 119.924 120.200 0.248 0.000 2.077 322 E HA -0.282 4.061 4.350 -0.012 0.000 0.193 322 E C 2.176 178.701 176.600 -0.125 0.000 0.989 322 E CA 1.857 58.302 56.400 0.076 0.000 0.800 322 E CB -0.523 29.316 29.700 0.232 0.000 0.746 322 E HN 0.380 nan 8.360 nan 0.000 0.452 323 M N -0.262 119.278 119.600 -0.099 0.000 2.065 323 M HA -0.163 4.310 4.480 -0.012 0.000 0.259 323 M C 1.816 177.760 176.300 -0.594 0.000 1.069 323 M CA 1.647 56.773 55.300 -0.289 0.000 1.110 323 M CB -0.252 32.213 32.600 -0.224 0.000 1.328 323 M HN 0.068 nan 8.290 nan 0.000 0.405 324 F N -0.279 119.401 119.950 -0.450 0.000 2.661 324 F HA -0.047 4.472 4.527 -0.012 0.000 0.298 324 F C 2.465 177.873 175.800 -0.653 0.000 1.137 324 F CA 1.071 58.738 58.000 -0.556 0.000 1.454 324 F CB -0.468 38.331 39.000 -0.335 0.000 1.103 324 F HN 0.239 nan 8.300 nan 0.000 0.577 325 T N -4.217 110.005 114.554 -0.553 0.000 3.144 325 T HA -0.048 4.295 4.350 -0.012 0.000 0.249 325 T C 0.129 174.691 174.700 -0.230 0.000 1.089 325 T CA -0.112 61.686 62.100 -0.504 0.000 0.989 325 T CB -1.155 67.184 68.868 -0.880 0.000 0.992 325 T HN 0.310 nan 8.240 nan 0.000 0.540 326 Y N 1.214 121.384 120.300 -0.216 0.000 3.225 326 Y HA -0.107 4.435 4.550 -0.012 0.000 0.211 326 Y C 1.400 177.221 175.900 -0.131 0.000 1.223 326 Y CA 0.750 58.753 58.100 -0.161 0.000 1.284 326 Y CB -2.316 36.081 38.460 -0.105 0.000 1.367 326 Y HN 0.702 nan 8.280 nan 0.000 0.566 327 G N -0.433 108.323 108.800 -0.074 0.000 2.142 327 G HA2 -0.269 3.684 3.960 -0.012 0.000 0.225 327 G HA3 -0.269 3.684 3.960 -0.012 0.000 0.225 327 G C 0.061 174.975 174.900 0.023 0.000 1.015 327 G CA -0.044 45.055 45.100 -0.003 0.000 0.716 327 G HN 0.558 nan 8.290 nan 0.000 0.508 328 Q N -0.275 119.491 119.800 -0.057 0.000 2.421 328 Q HA 0.316 4.648 4.340 -0.012 0.000 0.255 328 Q C 0.435 176.555 176.000 0.200 0.000 1.013 328 Q CA 0.096 55.908 55.803 0.016 0.000 0.895 328 Q CB 0.830 29.499 28.738 -0.115 0.000 1.271 328 Q HN 0.521 nan 8.270 nan 0.000 0.460 329 E N 3.411 123.746 120.200 0.225 0.000 2.152 329 E HA 0.164 4.506 4.350 -0.012 0.000 0.285 329 E C -2.193 174.492 176.600 0.141 0.000 1.043 329 E CA -2.148 54.385 56.400 0.223 0.000 0.839 329 E CB 0.682 30.497 29.700 0.191 0.000 1.069 329 E HN 0.261 nan 8.360 nan 0.000 0.399 330 P HA -0.103 nan 4.420 nan 0.000 0.268 330 P C -0.799 176.259 177.300 -0.403 0.000 1.204 330 P CA 0.198 62.910 63.100 -0.645 0.000 0.768 330 P CB 0.118 31.223 31.700 -0.992 0.000 0.842 331 W N 0.068 121.168 121.300 -0.333 0.000 4.849 331 W HA -0.213 4.439 4.660 -0.012 0.000 0.358 331 W C 0.745 177.222 176.519 -0.070 0.000 1.331 331 W CA -0.328 56.901 57.345 -0.193 0.000 0.844 331 W CB -2.378 26.968 29.460 -0.191 0.000 2.434 331 W HN 0.362 nan 8.180 nan 0.000 1.458 332 I N 1.226 121.862 120.570 0.110 0.000 2.826 332 I HA 0.221 4.383 4.170 -0.012 0.000 0.295 332 I C 1.576 177.771 176.117 0.129 0.000 1.213 332 I CA 2.301 63.676 61.300 0.125 0.000 1.436 332 I CB 0.414 38.478 38.000 0.107 0.000 1.348 332 I HN 0.413 nan 8.210 nan 0.000 0.570 333 G N 5.895 114.769 108.800 0.124 0.000 2.199 333 G HA2 -0.242 3.710 3.960 -0.012 0.000 0.254 333 G HA3 -0.242 3.710 3.960 -0.012 0.000 0.254 333 G C 0.069 175.023 174.900 0.091 0.000 0.982 333 G CA 0.216 45.376 45.100 0.099 0.000 0.632 333 G HN 0.569 nan 8.290 nan 0.000 0.529 334 L N 1.380 122.669 121.223 0.110 0.000 2.343 334 L HA 0.515 4.848 4.340 -0.012 0.000 0.275 334 L C 0.675 177.579 176.870 0.057 0.000 1.056 334 L CA -0.890 53.988 54.840 0.064 0.000 0.804 334 L CB 1.095 43.183 42.059 0.049 0.000 1.203 334 L HN 0.435 nan 8.230 nan 0.000 0.440 335 N N 0.699 119.396 118.700 -0.005 0.000 2.413 335 N HA 0.209 4.941 4.740 -0.012 0.000 0.266 335 N C 1.015 176.413 175.510 -0.187 0.000 1.238 335 N CA -0.186 52.840 53.050 -0.041 0.000 0.972 335 N CB 0.643 39.092 38.487 -0.064 0.000 1.210 335 N HN 0.591 nan 8.380 nan 0.000 0.547 336 G N -0.508 108.011 108.800 -0.468 0.000 2.469 336 G HA2 -0.289 3.663 3.960 -0.012 0.000 0.219 336 G HA3 -0.289 3.663 3.960 -0.012 0.000 0.219 336 G C 1.245 175.835 174.900 -0.516 0.000 1.150 336 G CA 1.062 45.612 45.100 -0.917 0.000 0.763 336 G HN 0.560 nan 8.290 nan 0.000 0.561 337 S N 0.221 115.688 115.700 -0.390 0.000 2.368 337 S HA -0.107 4.356 4.470 -0.012 0.000 0.224 337 S C 2.420 176.909 174.600 -0.185 0.000 1.029 337 S CA 1.422 59.473 58.200 -0.248 0.000 0.988 337 S CB -0.218 62.867 63.200 -0.192 0.000 0.838 337 S HN 0.563 nan 8.310 nan 0.000 0.462 338 Q N 0.374 120.065 119.800 -0.183 0.000 2.079 338 Q HA -0.003 4.330 4.340 -0.012 0.000 0.200 338 Q C 2.100 177.966 176.000 -0.224 0.000 0.974 338 Q CA 1.154 56.865 55.803 -0.154 0.000 0.840 338 Q CB -0.315 28.349 28.738 -0.124 0.000 0.898 338 Q HN 0.515 nan 8.270 nan 0.000 0.430 339 I N 0.322 120.706 120.570 -0.310 0.000 2.179 339 I HA -0.276 3.887 4.170 -0.012 0.000 0.242 339 I C 2.262 178.116 176.117 -0.438 0.000 1.088 339 I CA 0.659 61.645 61.300 -0.524 0.000 1.357 339 I CB -0.269 37.447 38.000 -0.474 0.000 1.051 339 I HN 0.214 nan 8.210 nan 0.000 0.409 340 L N 0.406 121.454 121.223 -0.292 0.000 2.012 340 L HA -0.309 4.024 4.340 -0.012 0.000 0.210 340 L C 2.673 179.435 176.870 -0.179 0.000 1.073 340 L CA 2.060 56.765 54.840 -0.224 0.000 0.748 340 L CB -1.038 40.914 42.059 -0.178 0.000 0.891 340 L HN 0.317 nan 8.230 nan 0.000 0.431 341 H N -0.105 118.835 119.070 -0.218 0.000 2.321 341 H HA -0.176 4.372 4.556 -0.012 0.000 0.300 341 H C 2.185 177.405 175.328 -0.181 0.000 1.087 341 H CA 2.114 58.060 56.048 -0.170 0.000 1.319 341 H CB 0.272 29.945 29.762 -0.148 0.000 1.379 341 H HN 0.390 nan 8.280 nan 0.000 0.501 342 K N 0.305 120.586 120.400 -0.199 0.000 2.009 342 K HA -0.144 4.168 4.320 -0.012 0.000 0.210 342 K C 2.414 178.853 176.600 -0.270 0.000 1.049 342 K CA 2.062 58.185 56.287 -0.273 0.000 0.929 342 K CB -0.157 32.066 32.500 -0.461 0.000 0.714 342 K HN 0.462 nan 8.250 nan 0.000 0.440 343 I N -2.185 118.203 120.570 -0.304 0.000 2.876 343 I HA -0.038 4.125 4.170 -0.012 0.000 0.264 343 I C 1.549 177.651 176.117 -0.024 0.000 1.204 343 I CA 1.457 62.684 61.300 -0.123 0.000 1.485 343 I CB 0.001 37.959 38.000 -0.070 0.000 1.103 343 I HN 0.000 nan 8.210 nan 0.000 0.446 344 D N 0.809 121.146 120.400 -0.105 0.000 2.463 344 D HA -0.011 4.622 4.640 -0.012 0.000 0.237 344 D C 2.068 178.281 176.300 -0.146 0.000 1.013 344 D CA 0.622 54.605 54.000 -0.028 0.000 0.910 344 D CB 0.402 41.172 40.800 -0.049 0.000 1.080 344 D HN -0.006 nan 8.370 nan 0.000 0.498 345 K N 0.226 120.454 120.400 -0.287 0.000 2.276 345 K HA 0.184 4.496 4.320 -0.012 0.000 0.198 345 K C 1.210 177.623 176.600 -0.312 0.000 1.052 345 K CA 0.556 56.622 56.287 -0.369 0.000 0.984 345 K CB 0.265 32.360 32.500 -0.676 0.000 0.836 345 K HN 0.268 nan 8.250 nan 0.000 0.490 346 E N -0.045 119.981 120.200 -0.291 0.000 2.498 346 E HA 0.112 4.455 4.350 -0.012 0.000 0.203 346 E C 0.336 176.887 176.600 -0.083 0.000 1.013 346 E CA 0.139 56.439 56.400 -0.166 0.000 0.927 346 E CB 0.495 30.115 29.700 -0.133 0.000 1.012 346 E HN 0.335 nan 8.360 nan 0.000 0.482 347 G N 2.996 111.752 108.800 -0.073 0.000 2.296 347 G HA2 -0.361 3.592 3.960 -0.012 0.000 0.282 347 G HA3 -0.361 3.592 3.960 -0.012 0.000 0.282 347 G C 0.017 174.946 174.900 0.049 0.000 1.014 347 G CA 0.936 46.038 45.100 0.003 0.000 0.812 347 G HN 0.379 nan 8.290 nan 0.000 0.508 348 E N -0.177 120.045 120.200 0.037 0.000 2.366 348 E HA 0.545 4.888 4.350 -0.012 0.000 0.266 348 E C 0.576 177.294 176.600 0.197 0.000 1.051 348 E CA -0.641 55.824 56.400 0.109 0.000 0.884 348 E CB 0.440 30.202 29.700 0.104 0.000 1.006 348 E HN 0.232 nan 8.360 nan 0.000 0.417 349 R N 2.658 123.287 120.500 0.215 0.000 2.808 349 R HA 0.373 4.705 4.340 -0.012 0.000 0.272 349 R C -0.677 175.532 176.300 -0.153 0.000 0.995 349 R CA -1.021 55.126 56.100 0.077 0.000 0.917 349 R CB 0.734 31.089 30.300 0.092 0.000 1.217 349 R HN 0.594 nan 8.270 nan 0.000 0.471 350 L N 3.969 124.738 121.223 -0.757 0.000 2.559 350 L HA 0.070 4.403 4.340 -0.012 0.000 0.282 350 L C -1.505 175.245 176.870 -0.200 0.000 1.232 350 L CA -0.854 53.356 54.840 -1.049 0.000 0.885 350 L CB -0.029 40.895 42.059 -1.893 0.000 1.131 350 L HN 0.246 nan 8.230 nan 0.000 0.498 351 P HA 0.077 nan 4.420 nan 0.000 0.276 351 P C -0.899 176.501 177.300 0.168 0.000 1.252 351 P CA -0.820 62.348 63.100 0.113 0.000 0.802 351 P CB 0.623 32.356 31.700 0.055 0.000 1.035 352 R N 2.476 122.731 120.500 -0.408 0.000 2.473 352 R HA 0.152 4.485 4.340 -0.012 0.000 0.315 352 R C -2.100 174.019 176.300 -0.301 0.000 0.972 352 R CA -0.865 54.708 56.100 -0.878 0.000 1.047 352 R CB -1.390 28.216 30.300 -1.156 0.000 0.932 352 R HN 0.337 nan 8.270 nan 0.000 0.411 353 P HA -0.036 nan 4.420 nan 0.000 0.269 353 P C -0.778 176.435 177.300 -0.144 0.000 1.209 353 P CA -0.072 62.895 63.100 -0.222 0.000 0.776 353 P CB 0.508 32.023 31.700 -0.307 0.000 0.876 354 E N 2.452 122.593 120.200 -0.099 0.000 2.529 354 E HA -0.127 4.216 4.350 -0.012 0.000 0.259 354 E C 0.136 176.731 176.600 -0.009 0.000 0.966 354 E CA 0.831 57.203 56.400 -0.047 0.000 0.937 354 E CB -0.016 29.670 29.700 -0.023 0.000 0.923 354 E HN 0.488 nan 8.360 nan 0.000 0.468 355 D N 0.439 120.835 120.400 -0.007 0.000 2.978 355 D HA -0.217 4.416 4.640 -0.012 0.000 0.205 355 D C 0.048 176.370 176.300 0.036 0.000 1.093 355 D CA 0.688 54.703 54.000 0.025 0.000 1.006 355 D CB -1.802 39.036 40.800 0.063 0.000 1.116 355 D HN 0.384 nan 8.370 nan 0.000 0.419 356 C N 2.216 121.514 119.300 -0.003 0.000 2.576 356 C HA 0.334 4.786 4.460 -0.012 0.000 0.401 356 C C -1.865 173.095 174.990 -0.049 0.000 1.314 356 C CA -1.251 57.756 59.018 -0.020 0.000 1.855 356 C CB -0.083 27.597 27.740 -0.099 0.000 2.537 356 C HN 0.009 nan 8.230 nan 0.000 0.578 357 P HA 0.047 nan 4.420 nan 0.000 0.265 357 P C 0.343 177.619 177.300 -0.040 0.000 1.193 357 P CA 0.491 63.571 63.100 -0.033 0.000 0.765 357 P CB 0.517 32.201 31.700 -0.027 0.000 0.823 358 Q N 3.008 122.804 119.800 -0.007 0.000 2.112 358 Q HA -0.272 4.060 4.340 -0.012 0.000 0.206 358 Q C 1.437 177.440 176.000 0.006 0.000 0.987 358 Q CA 2.082 57.905 55.803 0.033 0.000 0.858 358 Q CB -0.957 27.798 28.738 0.028 0.000 0.905 358 Q HN 0.387 nan 8.270 nan 0.000 0.420 359 D N -0.588 119.796 120.400 -0.027 0.000 2.133 359 D HA -0.178 4.455 4.640 -0.012 0.000 0.192 359 D C 1.697 177.936 176.300 -0.102 0.000 1.001 359 D CA 1.591 55.561 54.000 -0.050 0.000 0.844 359 D CB -0.174 40.610 40.800 -0.027 0.000 0.944 359 D HN 0.443 nan 8.370 nan 0.000 0.447 360 I N -0.684 119.800 120.570 -0.143 0.000 2.353 360 I HA -0.234 3.929 4.170 -0.012 0.000 0.248 360 I C 2.078 178.042 176.117 -0.256 0.000 1.119 360 I CA 0.490 61.628 61.300 -0.270 0.000 1.417 360 I CB -0.241 37.446 38.000 -0.522 0.000 1.078 360 I HN 0.046 nan 8.210 nan 0.000 0.421 361 Y N 2.457 122.580 120.300 -0.294 0.000 2.224 361 Y HA -0.242 4.300 4.550 -0.012 0.000 0.289 361 Y C 2.331 178.080 175.900 -0.253 0.000 1.146 361 Y CA 1.375 59.328 58.100 -0.244 0.000 1.182 361 Y CB -0.507 37.868 38.460 -0.142 0.000 0.983 361 Y HN 0.191 nan 8.280 nan 0.000 0.524 362 N N -0.127 118.402 118.700 -0.285 0.000 2.149 362 N HA -0.178 4.554 4.740 -0.012 0.000 0.188 362 N C 2.012 177.241 175.510 -0.468 0.000 1.019 362 N CA 1.690 54.517 53.050 -0.373 0.000 0.857 362 N CB -0.640 37.707 38.487 -0.235 0.000 0.997 362 N HN 0.308 nan 8.380 nan 0.000 0.426 363 V N 1.616 121.283 119.914 -0.411 0.000 2.295 363 V HA -0.206 3.907 4.120 -0.012 0.000 0.246 363 V C 2.334 178.115 176.094 -0.522 0.000 1.049 363 V CA 1.369 63.425 62.300 -0.407 0.000 1.024 363 V CB -0.460 31.228 31.823 -0.225 0.000 0.648 363 V HN 0.265 nan 8.190 nan 0.000 0.447 364 M N -0.449 118.756 119.600 -0.660 0.000 2.080 364 M HA -0.184 4.289 4.480 -0.012 0.000 0.260 364 M C 2.232 177.620 176.300 -1.520 0.000 1.068 364 M CA 1.776 56.392 55.300 -1.141 0.000 1.109 364 M CB -0.700 31.231 32.600 -1.116 0.000 1.342 364 M HN 0.237 nan 8.290 nan 0.000 0.405 365 V N 0.383 119.647 119.914 -1.082 0.000 2.392 365 V HA -0.292 3.821 4.120 -0.012 0.000 0.249 365 V C 2.231 178.047 176.094 -0.464 0.000 1.059 365 V CA 1.883 63.776 62.300 -0.678 0.000 1.051 365 V CB -0.916 30.552 31.823 -0.592 0.000 0.658 365 V HN 0.537 nan 8.190 nan 0.000 0.455 366 Q N -1.117 118.395 119.800 -0.480 0.000 2.124 366 Q HA -0.220 4.113 4.340 -0.012 0.000 0.202 366 Q C 2.360 178.181 176.000 -0.298 0.000 0.977 366 Q CA 1.983 57.575 55.803 -0.350 0.000 0.850 366 Q CB -0.442 28.045 28.738 -0.418 0.000 0.901 366 Q HN 0.652 nan 8.270 nan 0.000 0.429 367 C N -0.572 118.454 119.300 -0.456 0.000 2.419 367 C HA -0.109 4.344 4.460 -0.012 0.000 0.283 367 C C 1.139 176.004 174.990 -0.209 0.000 1.373 367 C CA 0.089 58.893 59.018 -0.357 0.000 1.781 367 C CB -0.787 26.659 27.740 -0.490 0.000 1.886 367 C HN 0.616 nan 8.230 nan 0.000 0.520 368 W N 0.968 122.054 121.300 -0.356 0.000 3.194 368 W HA 0.545 5.198 4.660 -0.012 0.000 0.408 368 W C 0.813 177.304 176.519 -0.047 0.000 1.072 368 W CA -1.438 55.556 57.345 -0.586 0.000 1.953 368 W CB -1.276 27.666 29.460 -0.863 0.000 1.091 368 W HN 0.183 nan 8.180 nan 0.000 0.699 369 A N 0.252 123.190 122.820 0.197 0.000 2.540 369 A HA -0.067 4.246 4.320 -0.012 0.000 0.239 369 A C 1.313 179.105 177.584 0.345 0.000 1.061 369 A CA 0.632 52.797 52.037 0.213 0.000 0.758 369 A CB 0.094 19.164 19.000 0.117 0.000 0.991 369 A HN 0.477 nan 8.150 nan 0.000 0.502 370 H N 1.879 121.084 119.070 0.225 0.000 2.321 370 H HA -0.032 4.517 4.556 -0.012 0.000 0.300 370 H C 0.405 175.807 175.328 0.122 0.000 1.087 370 H CA 2.149 58.313 56.048 0.193 0.000 1.319 370 H CB 0.038 29.862 29.762 0.104 0.000 1.379 370 H HN 0.636 nan 8.280 nan 0.000 0.501 371 K N 1.200 121.705 120.400 0.175 0.000 2.339 371 K HA 0.042 4.354 4.320 -0.012 0.000 0.286 371 K C -1.958 174.685 176.600 0.071 0.000 1.050 371 K CA -1.254 55.090 56.287 0.094 0.000 0.956 371 K CB 1.311 33.882 32.500 0.118 0.000 0.990 371 K HN 0.254 nan 8.250 nan 0.000 0.475 372 P HA -0.194 nan 4.420 nan 0.000 0.216 372 P C 0.170 177.519 177.300 0.082 0.000 1.150 372 P CA 1.268 64.411 63.100 0.071 0.000 0.837 372 P CB 0.271 32.008 31.700 0.063 0.000 0.786 373 E N -0.717 119.527 120.200 0.074 0.000 2.338 373 E HA -0.137 4.205 4.350 -0.012 0.000 0.197 373 E C 1.201 177.834 176.600 0.056 0.000 1.007 373 E CA 0.922 57.361 56.400 0.064 0.000 0.849 373 E CB -0.898 28.838 29.700 0.060 0.000 0.774 373 E HN 0.324 nan 8.360 nan 0.000 0.506 374 D N 0.285 120.723 120.400 0.062 0.000 2.349 374 D HA 0.025 4.658 4.640 -0.012 0.000 0.215 374 D C 0.119 176.441 176.300 0.036 0.000 1.016 374 D CA 0.230 54.260 54.000 0.050 0.000 0.870 374 D CB 0.159 40.994 40.800 0.059 0.000 0.917 374 D HN 0.101 nan 8.370 nan 0.000 0.524 375 R N 1.663 122.190 120.500 0.045 0.000 2.441 375 R HA 0.296 4.629 4.340 -0.012 0.000 0.284 375 R C -2.096 174.193 176.300 -0.018 0.000 1.070 375 R CA -1.283 54.826 56.100 0.016 0.000 1.047 375 R CB 0.527 30.863 30.300 0.060 0.000 1.016 375 R HN 0.010 nan 8.270 nan 0.000 0.477 376 P HA 0.008 nan 4.420 nan 0.000 0.274 376 P C -0.307 176.910 177.300 -0.138 0.000 1.237 376 P CA -0.370 62.715 63.100 -0.026 0.000 0.793 376 P CB 0.744 32.482 31.700 0.063 0.000 0.977 377 T N -1.693 112.798 114.554 -0.106 0.000 2.788 377 T HA 0.189 4.532 4.350 -0.012 0.000 0.287 377 T C 1.081 175.636 174.700 -0.240 0.000 1.007 377 T CA -0.174 61.829 62.100 -0.161 0.000 1.005 377 T CB -0.070 68.767 68.868 -0.052 0.000 1.012 377 T HN 0.130 nan 8.240 nan 0.000 0.530 378 F N 0.129 120.024 119.950 -0.092 0.000 2.234 378 F HA 0.028 4.548 4.527 -0.012 0.000 0.299 378 F C 2.634 178.362 175.800 -0.119 0.000 1.087 378 F CA 0.574 58.480 58.000 -0.157 0.000 1.340 378 F CB -0.864 38.032 39.000 -0.173 0.000 1.031 378 F HN 0.338 nan 8.300 nan 0.000 0.500 379 V N 0.029 119.982 119.914 0.065 0.000 2.287 379 V HA -0.339 3.774 4.120 -0.012 0.000 0.248 379 V C 2.601 178.664 176.094 -0.052 0.000 1.053 379 V CA 1.864 64.168 62.300 0.006 0.000 1.027 379 V CB -1.350 30.468 31.823 -0.009 0.000 0.646 379 V HN 0.362 nan 8.190 nan 0.000 0.447 380 A N -0.293 122.482 122.820 -0.074 0.000 1.877 380 A HA -0.185 4.128 4.320 -0.012 0.000 0.216 380 A C 2.230 179.762 177.584 -0.086 0.000 1.186 380 A CA 1.936 53.881 52.037 -0.153 0.000 0.620 380 A CB -0.638 18.338 19.000 -0.039 0.000 0.822 380 A HN 0.487 nan 8.150 nan 0.000 0.443 381 L N -1.000 120.246 121.223 0.039 0.000 2.043 381 L HA -0.243 4.090 4.340 -0.012 0.000 0.212 381 L C 2.894 179.817 176.870 0.087 0.000 1.075 381 L CA 1.646 56.544 54.840 0.097 0.000 0.752 381 L CB -0.516 41.453 42.059 -0.150 0.000 0.891 381 L HN 0.404 nan 8.230 nan 0.000 0.432 382 R N 0.389 120.907 120.500 0.030 0.000 2.083 382 R HA -0.189 4.144 4.340 -0.012 0.000 0.237 382 R C 1.778 178.092 176.300 0.024 0.000 1.137 382 R CA 2.100 58.230 56.100 0.049 0.000 0.951 382 R CB -0.517 29.808 30.300 0.041 0.000 0.851 382 R HN 0.414 nan 8.270 nan 0.000 0.434 383 D N -0.384 119.973 120.400 -0.071 0.000 2.117 383 D HA -0.136 4.496 4.640 -0.012 0.000 0.198 383 D C 1.895 178.141 176.300 -0.089 0.000 0.982 383 D CA 0.988 54.909 54.000 -0.131 0.000 0.828 383 D CB -0.419 40.224 40.800 -0.262 0.000 0.967 383 D HN 0.149 nan 8.370 nan 0.000 0.464 384 F N 1.004 120.950 119.950 -0.007 0.000 2.126 384 F HA -0.076 4.443 4.527 -0.012 0.000 0.299 384 F C 2.461 178.261 175.800 -0.000 0.000 1.096 384 F CA 0.585 58.575 58.000 -0.016 0.000 1.255 384 F CB -0.782 38.194 39.000 -0.040 0.000 0.997 384 F HN -0.067 nan 8.300 nan 0.000 0.479 385 L N -0.937 120.419 121.223 0.221 0.000 2.056 385 L HA -0.214 4.118 4.340 -0.012 0.000 0.207 385 L C 2.448 179.392 176.870 0.123 0.000 1.078 385 L CA 0.967 55.906 54.840 0.165 0.000 0.749 385 L CB -0.702 41.483 42.059 0.211 0.000 0.901 385 L HN 0.143 nan 8.230 nan 0.000 0.433 386 L N -0.361 120.922 121.223 0.100 0.000 2.046 386 L HA -0.242 4.091 4.340 -0.012 0.000 0.208 386 L C 2.502 179.409 176.870 0.062 0.000 1.077 386 L CA 1.435 56.319 54.840 0.073 0.000 0.747 386 L CB -0.336 41.752 42.059 0.049 0.000 0.896 386 L HN 0.272 nan 8.230 nan 0.000 0.432 387 E N -0.438 119.800 120.200 0.063 0.000 2.204 387 E HA -0.170 4.172 4.350 -0.012 0.000 0.195 387 E C 1.768 178.405 176.600 0.061 0.000 0.990 387 E CA 0.970 57.406 56.400 0.059 0.000 0.821 387 E CB -0.089 29.653 29.700 0.071 0.000 0.750 387 E HN 0.487 nan 8.360 nan 0.000 0.477 388 A N 0.918 123.779 122.820 0.068 0.000 2.307 388 A HA 0.014 4.327 4.320 -0.012 0.000 0.218 388 A C 0.776 178.387 177.584 0.044 0.000 1.228 388 A CA -0.236 51.826 52.037 0.041 0.000 0.857 388 A CB -0.035 18.974 19.000 0.016 0.000 0.897 388 A HN 0.131 nan 8.150 nan 0.000 0.495 389 Q N 1.760 121.596 119.800 0.060 0.000 2.296 389 Q HA 0.418 4.751 4.340 -0.012 0.000 0.257 389 Q C -2.471 173.563 176.000 0.055 0.000 0.942 389 Q CA -1.851 53.994 55.803 0.070 0.000 0.939 389 Q CB 1.300 30.084 28.738 0.076 0.000 1.198 389 Q HN 0.286 nan 8.270 nan 0.000 0.429 390 P HA 0.290 nan 4.420 nan 0.000 0.284 390 P C -1.019 176.303 177.300 0.037 0.000 1.287 390 P CA -0.503 62.624 63.100 0.045 0.000 0.824 390 P CB 1.224 32.955 31.700 0.051 0.000 1.180 391 T N 0.835 115.406 114.554 0.028 0.000 2.845 391 T HA 0.291 4.634 4.350 -0.012 0.000 0.288 391 T C -0.059 174.652 174.700 0.018 0.000 0.980 391 T CA -0.295 61.817 62.100 0.020 0.000 1.071 391 T CB 0.521 69.398 68.868 0.016 0.000 0.941 391 T HN 0.307 nan 8.240 nan 0.000 0.487 392 D N 0.000 120.407 120.400 0.011 0.000 6.856 392 D HA 0.000 4.633 4.640 -0.012 0.000 0.175 392 D CA 0.000 54.005 54.000 0.008 0.000 0.868 392 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 392 D HN 0.000 nan 8.370 nan 0.000 0.683