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 2vu2_1_B DATA FIRST_RESID 4 DATA SEQUENCE SIVIASAART AVGSFNGAFA NTPAHELGAT VISAVLERAG VAAGEVNEVI DATA SEQUENCE LGQVLPAGEG QNPARQAAMK AGVPQEATAW GMNQLCGSGL RAVALGMQQI DATA SEQUENCE ATGDASIIVA GGMESMSMAP HCAHLRGGVK MGDFKMIDTM IKDGLTDAFY DATA SEQUENCE GYHMGTTAEN VAKQWQLSRD EQDAFAVASQ NKAEAAQKDG RFKDEIVPFI DATA SEQUENCE VKGRKGDITV DADEYIRHGA TLDSMAKLRP AFDKEGTVTA GNASGLNDGA DATA SEQUENCE AAALLMSEAE ASRRGIQPLG RIVSWATVGV DPKVMGTGPI PASRKALERA DATA SEQUENCE GWKIGDLDLV EANEAFAAQA CAVNKDLGWD PSIVNVNGGA IAIGHPIGAS DATA SEQUENCE GARILNTLLF EMKRRGARKG LATLCIGGGM GVAMCIESL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.614 174.600 0.023 0.000 1.055 4 S CA 0.000 58.216 58.200 0.026 0.000 1.107 4 S CB 0.000 63.217 63.200 0.029 0.000 0.593 5 I N 3.886 124.471 120.570 0.024 0.000 2.474 5 I HA 0.648 4.835 4.170 0.028 0.000 0.294 5 I C -0.273 175.852 176.117 0.014 0.000 1.005 5 I CA -0.910 60.400 61.300 0.017 0.000 1.113 5 I CB 1.202 39.211 38.000 0.014 0.000 1.289 5 I HN 0.363 nan 8.210 nan 0.000 0.436 6 V N 3.797 123.716 119.914 0.007 0.000 2.823 6 V HA 0.632 4.769 4.120 0.028 0.000 0.312 6 V C -0.295 175.794 176.094 -0.008 0.000 1.072 6 V CA -0.871 61.431 62.300 0.003 0.000 0.937 6 V CB 2.315 34.139 31.823 0.002 0.000 1.013 6 V HN 0.485 nan 8.190 nan 0.000 0.430 7 I N 3.862 124.423 120.570 -0.014 0.000 2.294 7 I HA 0.392 4.579 4.170 0.028 0.000 0.295 7 I C 1.608 177.705 176.117 -0.034 0.000 1.098 7 I CA 0.227 61.513 61.300 -0.025 0.000 1.277 7 I CB 1.251 39.233 38.000 -0.030 0.000 1.434 7 I HN 0.915 nan 8.210 nan 0.000 0.498 8 A N 4.741 127.547 122.820 -0.023 0.000 2.015 8 A HA -0.013 4.323 4.320 0.028 0.000 0.219 8 A C 1.006 178.574 177.584 -0.027 0.000 1.163 8 A CA 1.382 53.406 52.037 -0.022 0.000 0.646 8 A CB -0.157 18.837 19.000 -0.010 0.000 0.806 8 A HN 0.710 nan 8.150 nan 0.000 0.448 9 S N -3.572 112.115 115.700 -0.021 0.000 2.578 9 S HA 0.708 5.195 4.470 0.028 0.000 0.272 9 S C -0.809 173.811 174.600 0.034 0.000 1.145 9 S CA -0.077 58.124 58.200 0.002 0.000 0.835 9 S CB 0.933 64.152 63.200 0.032 0.000 1.104 9 S HN 1.704 nan 8.310 nan 0.000 0.458 10 A N 0.644 123.536 122.820 0.119 0.000 2.594 10 A HA 1.077 5.414 4.320 0.028 0.000 0.291 10 A C -0.556 177.195 177.584 0.280 0.000 1.105 10 A CA -0.498 51.648 52.037 0.181 0.000 0.694 10 A CB 0.944 20.059 19.000 0.191 0.000 1.291 10 A HN 2.446 nan 8.150 nan 0.000 0.410 11 A N 0.208 123.131 122.820 0.171 0.000 2.601 11 A HA 0.943 5.279 4.320 0.028 0.000 0.291 11 A C -0.736 176.875 177.584 0.045 0.000 1.075 11 A CA -0.082 52.013 52.037 0.097 0.000 0.671 11 A CB 1.305 20.344 19.000 0.065 0.000 1.277 11 A HN 2.041 nan 8.150 nan 0.000 0.417 12 R N -0.612 119.890 120.500 0.003 0.000 2.692 12 R HA 0.708 5.065 4.340 0.028 0.000 0.269 12 R C -0.779 175.511 176.300 -0.017 0.000 1.030 12 R CA -0.043 56.048 56.100 -0.014 0.000 0.882 12 R CB 0.992 31.284 30.300 -0.014 0.000 1.250 12 R HN 0.982 nan 8.270 nan 0.000 0.465 13 T N -0.095 114.440 114.554 -0.032 0.000 2.910 13 T HA 0.538 4.905 4.350 0.028 0.000 0.293 13 T C 0.857 175.582 174.700 0.043 0.000 1.015 13 T CA -0.255 61.850 62.100 0.008 0.000 1.094 13 T CB 1.176 69.986 68.868 -0.097 0.000 0.968 13 T HN 0.823 nan 8.240 nan 0.000 0.521 14 A N 2.339 125.217 122.820 0.096 0.000 2.616 14 A HA 0.320 4.657 4.320 0.028 0.000 0.234 14 A C 0.521 178.185 177.584 0.133 0.000 1.024 14 A CA -0.394 51.687 52.037 0.074 0.000 0.758 14 A CB -0.517 18.535 19.000 0.086 0.000 0.939 14 A HN 0.889 nan 8.150 nan 0.000 0.510 15 V N 3.473 123.404 119.914 0.029 0.000 2.488 15 V HA 0.484 4.621 4.120 0.028 0.000 0.277 15 V C 1.209 177.304 176.094 0.002 0.000 1.046 15 V CA 0.351 62.677 62.300 0.042 0.000 0.986 15 V CB 0.872 32.681 31.823 -0.023 0.000 0.989 15 V HN 1.134 nan 8.190 nan 0.000 0.475 16 G N 3.307 112.106 108.800 -0.002 0.000 2.437 16 G HA2 0.509 4.486 3.960 0.028 0.000 0.319 16 G HA3 0.509 4.486 3.960 0.028 0.000 0.319 16 G C -0.155 174.682 174.900 -0.104 0.000 1.158 16 G CA -0.412 44.559 45.100 -0.216 0.000 0.899 16 G HN 0.649 nan 8.290 nan 0.000 0.502 17 S N -0.510 115.136 115.700 -0.090 0.000 2.632 17 S HA 0.296 4.782 4.470 0.028 0.000 0.267 17 S C -0.202 174.415 174.600 0.027 0.000 1.276 17 S CA -0.411 57.776 58.200 -0.021 0.000 0.998 17 S CB 0.845 64.101 63.200 0.094 0.000 0.953 17 S HN 0.422 nan 8.310 nan 0.000 0.547 18 F N 3.348 123.241 119.950 -0.095 0.000 2.571 18 F HA 0.010 4.553 4.527 0.027 0.000 0.390 18 F C 1.044 176.833 175.800 -0.020 0.000 1.043 18 F CA -0.129 57.841 58.000 -0.051 0.000 1.164 18 F CB -0.811 38.169 39.000 -0.034 0.000 1.049 18 F HN 0.601 nan 8.300 nan 0.000 0.552 19 N N 2.827 121.257 118.700 -0.451 0.000 2.725 19 N HA -0.207 4.550 4.740 0.028 0.000 0.249 19 N C 0.532 175.944 175.510 -0.163 0.000 1.103 19 N CA 0.919 53.749 53.050 -0.366 0.000 0.707 19 N CB -1.321 36.873 38.487 -0.488 0.000 1.043 19 N HN 0.808 nan 8.380 nan 0.000 0.553 20 G N -0.172 108.555 108.800 -0.121 0.000 3.223 20 G HA2 0.525 4.501 3.960 0.028 0.000 0.198 20 G HA3 0.525 4.501 3.960 0.028 0.000 0.198 20 G C 1.190 176.000 174.900 -0.151 0.000 1.980 20 G CA 0.671 45.707 45.100 -0.108 0.000 0.828 20 G HN 0.326 nan 8.290 nan 0.000 0.680 21 A N -0.196 122.456 122.820 -0.280 0.000 1.883 21 A HA 0.119 4.456 4.320 0.028 0.000 0.217 21 A C 1.695 179.140 177.584 -0.231 0.000 1.186 21 A CA 1.478 53.286 52.037 -0.382 0.000 0.624 21 A CB -0.547 17.991 19.000 -0.770 0.000 0.822 21 A HN 0.346 nan 8.150 nan 0.000 0.444 22 F N -0.228 119.697 119.950 -0.042 0.000 2.660 22 F HA 0.488 5.035 4.527 0.033 0.000 0.297 22 F C 2.058 177.809 175.800 -0.081 0.000 1.132 22 F CA -0.790 57.170 58.000 -0.068 0.000 1.372 22 F CB -1.192 37.723 39.000 -0.143 0.000 1.003 22 F HN 0.248 nan 8.300 nan 0.000 0.524 23 A N 1.033 123.871 122.820 0.030 0.000 1.915 23 A HA -0.263 4.074 4.320 0.028 0.000 0.220 23 A C 1.962 179.533 177.584 -0.022 0.000 1.198 23 A CA 2.234 54.242 52.037 -0.048 0.000 0.647 23 A CB -0.532 18.418 19.000 -0.085 0.000 0.825 23 A HN 0.450 nan 8.150 nan 0.000 0.456 24 N N -0.823 117.888 118.700 0.018 0.000 2.214 24 N HA 0.047 4.803 4.740 0.028 0.000 0.214 24 N C -0.687 174.839 175.510 0.026 0.000 1.132 24 N CA 0.164 53.223 53.050 0.015 0.000 0.856 24 N CB 0.575 39.071 38.487 0.016 0.000 1.020 24 N HN 0.266 nan 8.380 nan 0.000 0.509 25 T N 3.314 117.892 114.554 0.039 0.000 2.747 25 T HA 0.276 4.643 4.350 0.028 0.000 0.301 25 T C -2.393 172.238 174.700 -0.114 0.000 0.952 25 T CA -1.217 60.877 62.100 -0.012 0.000 0.983 25 T CB 1.527 70.394 68.868 -0.002 0.000 0.930 25 T HN -0.009 nan 8.240 nan 0.000 0.494 26 P HA 0.133 nan 4.420 nan 0.000 0.267 26 P C 0.696 177.829 177.300 -0.279 0.000 1.200 26 P CA -0.176 62.821 63.100 -0.171 0.000 0.772 26 P CB 0.511 32.099 31.700 -0.187 0.000 0.855 27 A N 3.363 126.086 122.820 -0.162 0.000 1.892 27 A HA -0.256 4.081 4.320 0.028 0.000 0.218 27 A C 1.963 179.429 177.584 -0.197 0.000 1.188 27 A CA 1.953 53.887 52.037 -0.171 0.000 0.631 27 A CB -1.806 17.150 19.000 -0.073 0.000 0.822 27 A HN 0.812 nan 8.150 nan 0.000 0.447 28 H N -0.719 118.298 119.070 -0.089 0.000 2.456 28 H HA -0.043 4.528 4.556 0.025 0.000 0.296 28 H C 1.481 176.778 175.328 -0.053 0.000 1.079 28 H CA 1.363 57.371 56.048 -0.068 0.000 1.322 28 H CB -0.478 29.261 29.762 -0.039 0.000 1.388 28 H HN 0.654 nan 8.280 nan 0.000 0.538 29 E N 0.955 120.835 120.200 -0.533 0.000 2.077 29 E HA -0.077 4.290 4.350 0.028 0.000 0.193 29 E C 2.535 179.088 176.600 -0.078 0.000 0.989 29 E CA 0.929 57.209 56.400 -0.201 0.000 0.800 29 E CB 0.062 29.676 29.700 -0.143 0.000 0.746 29 E HN 0.440 nan 8.360 nan 0.000 0.452 30 L N 0.338 121.336 121.223 -0.375 0.000 2.093 30 L HA -0.069 4.288 4.340 0.028 0.000 0.208 30 L C 2.572 179.304 176.870 -0.231 0.000 1.085 30 L CA 1.113 55.629 54.840 -0.540 0.000 0.755 30 L CB -0.515 41.096 42.059 -0.746 0.000 0.904 30 L HN 0.203 nan 8.230 nan 0.000 0.435 31 G N -0.515 108.191 108.800 -0.157 0.000 2.408 31 G HA2 -0.201 3.775 3.960 0.028 0.000 0.217 31 G HA3 -0.201 3.775 3.960 0.028 0.000 0.217 31 G C 1.757 176.639 174.900 -0.031 0.000 1.150 31 G CA 0.759 45.810 45.100 -0.083 0.000 0.776 31 G HN 0.450 nan 8.290 nan 0.000 0.542 32 A N 0.227 123.050 122.820 0.005 0.000 1.897 32 A HA 0.044 4.381 4.320 0.028 0.000 0.215 32 A C 2.505 180.113 177.584 0.039 0.000 1.181 32 A CA 2.275 54.331 52.037 0.032 0.000 0.620 32 A CB -0.860 18.176 19.000 0.060 0.000 0.821 32 A HN 0.260 nan 8.150 nan 0.000 0.443 33 T N -0.260 114.339 114.554 0.076 0.000 2.720 33 T HA -0.125 4.242 4.350 0.028 0.000 0.268 33 T C 1.844 176.578 174.700 0.058 0.000 1.037 33 T CA 1.721 63.883 62.100 0.102 0.000 1.144 33 T CB -0.334 68.698 68.868 0.274 0.000 0.864 33 T HN 0.153 nan 8.240 nan 0.000 0.444 34 V N 0.931 120.860 119.914 0.025 0.000 2.453 34 V HA -0.050 4.087 4.120 0.028 0.000 0.247 34 V C 2.304 178.403 176.094 0.008 0.000 1.048 34 V CA 1.115 63.420 62.300 0.008 0.000 1.049 34 V CB -0.526 31.284 31.823 -0.023 0.000 0.672 34 V HN 0.471 nan 8.190 nan 0.000 0.457 35 I N -0.197 120.373 120.570 0.000 0.000 2.179 35 I HA -0.231 3.956 4.170 0.028 0.000 0.242 35 I C 2.649 178.771 176.117 0.009 0.000 1.088 35 I CA 1.587 62.886 61.300 -0.002 0.000 1.357 35 I CB -0.428 37.568 38.000 -0.007 0.000 1.051 35 I HN 0.220 nan 8.210 nan 0.000 0.409 36 S N 0.545 116.254 115.700 0.015 0.000 2.365 36 S HA -0.256 4.231 4.470 0.028 0.000 0.225 36 S C 2.230 176.842 174.600 0.020 0.000 1.039 36 S CA 1.578 59.787 58.200 0.016 0.000 1.033 36 S CB -0.425 62.785 63.200 0.016 0.000 0.887 36 S HN 0.561 nan 8.310 nan 0.000 0.447 37 A N 1.191 124.027 122.820 0.026 0.000 1.877 37 A HA -0.097 4.240 4.320 0.028 0.000 0.216 37 A C 2.431 180.039 177.584 0.041 0.000 1.186 37 A CA 1.924 53.981 52.037 0.034 0.000 0.620 37 A CB -1.080 17.944 19.000 0.039 0.000 0.822 37 A HN 0.616 nan 8.150 nan 0.000 0.443 38 V N -2.845 117.092 119.914 0.038 0.000 2.626 38 V HA -0.113 4.024 4.120 0.028 0.000 0.252 38 V C 2.115 178.227 176.094 0.029 0.000 1.067 38 V CA 1.500 63.825 62.300 0.042 0.000 1.081 38 V CB -0.855 30.987 31.823 0.032 0.000 0.686 38 V HN 0.248 nan 8.190 nan 0.000 0.468 39 L N 0.797 122.033 121.223 0.021 0.000 2.005 39 L HA -0.051 4.306 4.340 0.028 0.000 0.207 39 L C 2.733 179.615 176.870 0.020 0.000 1.072 39 L CA 2.369 57.219 54.840 0.016 0.000 0.744 39 L CB -1.433 40.633 42.059 0.011 0.000 0.895 39 L HN 0.562 nan 8.230 nan 0.000 0.433 40 E N -0.375 119.839 120.200 0.023 0.000 2.077 40 E HA -0.230 4.136 4.350 0.028 0.000 0.193 40 E C 2.261 178.879 176.600 0.031 0.000 0.989 40 E CA 1.121 57.535 56.400 0.024 0.000 0.800 40 E CB 0.076 29.790 29.700 0.023 0.000 0.746 40 E HN 0.377 nan 8.360 nan 0.000 0.452 41 R N -0.388 120.138 120.500 0.042 0.000 2.148 41 R HA -0.026 4.331 4.340 0.028 0.000 0.227 41 R C 2.073 178.398 176.300 0.042 0.000 1.103 41 R CA 0.907 57.041 56.100 0.055 0.000 0.983 41 R CB -0.015 30.338 30.300 0.089 0.000 0.874 41 R HN 0.117 nan 8.270 nan 0.000 0.451 42 A N -0.090 122.748 122.820 0.031 0.000 2.147 42 A HA 0.248 4.585 4.320 0.028 0.000 0.211 42 A C 1.388 178.981 177.584 0.015 0.000 1.160 42 A CA 0.694 52.742 52.037 0.019 0.000 0.781 42 A CB 0.178 19.186 19.000 0.013 0.000 0.842 42 A HN 0.378 nan 8.150 nan 0.000 0.475 43 G N -1.141 107.669 108.800 0.017 0.000 2.149 43 G HA2 -0.130 3.847 3.960 0.028 0.000 0.235 43 G HA3 -0.130 3.847 3.960 0.028 0.000 0.235 43 G C -0.080 174.826 174.900 0.011 0.000 1.018 43 G CA 0.134 45.242 45.100 0.013 0.000 0.728 43 G HN 0.834 nan 8.290 nan 0.000 0.508 44 V N 0.469 120.389 119.914 0.011 0.000 2.459 44 V HA 0.808 4.945 4.120 0.028 0.000 0.295 44 V C 0.802 176.901 176.094 0.008 0.000 1.029 44 V CA -0.344 61.961 62.300 0.008 0.000 0.874 44 V CB 1.683 33.510 31.823 0.007 0.000 0.985 44 V HN 1.128 nan 8.190 nan 0.000 0.438 45 A N 3.557 126.381 122.820 0.007 0.000 2.354 45 A HA 0.662 4.998 4.320 0.028 0.000 0.269 45 A C 1.499 179.087 177.584 0.006 0.000 1.109 45 A CA 0.285 52.326 52.037 0.007 0.000 0.800 45 A CB 0.753 19.757 19.000 0.006 0.000 1.045 45 A HN 1.382 nan 8.150 nan 0.000 0.489 46 A N 2.614 125.438 122.820 0.006 0.000 1.997 46 A HA -0.073 4.264 4.320 0.028 0.000 0.221 46 A C 2.224 179.812 177.584 0.005 0.000 1.172 46 A CA 2.511 54.551 52.037 0.005 0.000 0.645 46 A CB -1.250 17.753 19.000 0.005 0.000 0.813 46 A HN 1.553 nan 8.150 nan 0.000 0.454 47 G N -0.643 108.161 108.800 0.006 0.000 2.475 47 G HA2 -0.230 3.747 3.960 0.028 0.000 0.220 47 G HA3 -0.230 3.747 3.960 0.028 0.000 0.220 47 G C 1.317 176.221 174.900 0.007 0.000 1.125 47 G CA 1.065 46.168 45.100 0.006 0.000 0.755 47 G HN 0.716 nan 8.290 nan 0.000 0.565 48 E N -0.524 119.679 120.200 0.006 0.000 2.435 48 E HA 0.119 4.486 4.350 0.028 0.000 0.195 48 E C 0.328 176.932 176.600 0.007 0.000 1.029 48 E CA -0.429 55.975 56.400 0.007 0.000 0.865 48 E CB 0.483 30.186 29.700 0.006 0.000 0.833 48 E HN 0.191 nan 8.360 nan 0.000 0.510 49 V N 2.531 122.448 119.914 0.006 0.000 2.479 49 V HA -0.050 4.087 4.120 0.028 0.000 0.281 49 V C 0.794 176.894 176.094 0.010 0.000 1.031 49 V CA 0.425 62.728 62.300 0.005 0.000 1.038 49 V CB 0.869 32.692 31.823 0.001 0.000 0.981 49 V HN 0.232 nan 8.190 nan 0.000 0.478 50 N N 3.345 122.053 118.700 0.013 0.000 2.290 50 N HA 0.045 4.802 4.740 0.028 0.000 0.179 50 N C 0.457 175.987 175.510 0.034 0.000 1.016 50 N CA 0.480 53.544 53.050 0.023 0.000 0.871 50 N CB 0.459 38.962 38.487 0.026 0.000 0.987 50 N HN 0.801 nan 8.380 nan 0.000 0.431 51 E N -0.188 120.029 120.200 0.027 0.000 2.380 51 E HA 0.286 4.653 4.350 0.028 0.000 0.281 51 E C -1.928 174.657 176.600 -0.024 0.000 0.999 51 E CA -0.453 55.968 56.400 0.036 0.000 0.800 51 E CB 1.972 31.732 29.700 0.099 0.000 1.228 51 E HN -0.270 nan 8.360 nan 0.000 0.436 52 V N 4.907 124.784 119.914 -0.061 0.000 2.384 52 V HA 0.458 4.595 4.120 0.028 0.000 0.287 52 V C -0.271 175.637 176.094 -0.311 0.000 1.020 52 V CA -0.448 61.771 62.300 -0.136 0.000 0.850 52 V CB 1.228 32.997 31.823 -0.090 0.000 0.987 52 V HN 0.508 nan 8.190 nan 0.000 0.436 53 I N 6.635 126.948 120.570 -0.429 0.000 2.382 53 I HA 0.461 4.648 4.170 0.028 0.000 0.285 53 I C -0.742 175.061 176.117 -0.523 0.000 1.007 53 I CA -0.260 60.562 61.300 -0.796 0.000 1.142 53 I CB 1.317 38.763 38.000 -0.923 0.000 1.289 53 I HN 0.323 nan 8.210 nan 0.000 0.453 54 L N 5.859 126.812 121.223 -0.449 0.000 2.342 54 L HA 0.523 4.880 4.340 0.028 0.000 0.276 54 L C 0.722 177.470 176.870 -0.204 0.000 0.997 54 L CA -0.659 54.027 54.840 -0.257 0.000 0.838 54 L CB 1.772 43.731 42.059 -0.167 0.000 1.224 54 L HN 0.668 nan 8.230 nan 0.000 0.416 55 G N 2.514 111.212 108.800 -0.170 0.000 2.340 55 G HA2 0.274 4.251 3.960 0.028 0.000 0.245 55 G HA3 0.274 4.251 3.960 0.028 0.000 0.245 55 G C -0.626 174.226 174.900 -0.080 0.000 1.294 55 G CA 0.129 45.166 45.100 -0.106 0.000 0.896 55 G HN 0.649 nan 8.290 nan 0.000 0.522 56 Q N 1.360 121.129 119.800 -0.051 0.000 2.353 56 Q HA 0.414 4.770 4.340 0.028 0.000 0.275 56 Q C -0.612 175.374 176.000 -0.022 0.000 1.029 56 Q CA -0.832 54.946 55.803 -0.041 0.000 0.848 56 Q CB 2.091 30.810 28.738 -0.033 0.000 1.390 56 Q HN 0.272 nan 8.270 nan 0.000 0.401 57 V N 3.170 123.068 119.914 -0.025 0.000 3.455 57 V HA 0.181 4.317 4.120 0.028 0.000 0.250 57 V C 0.359 176.446 176.094 -0.012 0.000 1.230 57 V CA 0.365 62.655 62.300 -0.016 0.000 1.105 57 V CB 0.591 32.401 31.823 -0.022 0.000 0.850 57 V HN 0.681 nan 8.190 nan 0.000 0.461 58 L N 2.687 123.902 121.223 -0.013 0.000 2.679 58 L HA 0.344 4.700 4.340 0.028 0.000 0.238 58 L C -1.862 175.011 176.870 0.005 0.000 1.330 58 L CA -0.720 54.118 54.840 -0.004 0.000 0.935 58 L CB 1.155 43.213 42.059 -0.001 0.000 1.243 58 L HN 0.168 nan 8.230 nan 0.000 0.484 59 P HA 0.086 nan 4.420 nan 0.000 0.261 59 P C 0.644 177.958 177.300 0.022 0.000 1.268 59 P CA 0.056 63.166 63.100 0.017 0.000 0.833 59 P CB 0.475 32.184 31.700 0.014 0.000 1.231 60 A N 0.659 123.492 122.820 0.020 0.000 2.546 60 A HA 0.407 4.744 4.320 0.028 0.000 0.243 60 A C 1.613 179.217 177.584 0.033 0.000 1.063 60 A CA 0.869 52.920 52.037 0.024 0.000 0.757 60 A CB -1.137 17.877 19.000 0.023 0.000 0.991 60 A HN 0.371 nan 8.150 nan 0.000 0.503 61 G N 1.399 110.219 108.800 0.033 0.000 2.205 61 G HA2 -0.314 3.663 3.960 0.028 0.000 0.261 61 G HA3 -0.314 3.663 3.960 0.028 0.000 0.261 61 G C 0.787 175.711 174.900 0.040 0.000 0.980 61 G CA 0.932 46.055 45.100 0.038 0.000 0.632 61 G HN 0.908 nan 8.290 nan 0.000 0.533 62 E N 0.341 120.565 120.200 0.041 0.000 2.371 62 E HA 0.407 4.774 4.350 0.028 0.000 0.194 62 E C 1.420 178.029 176.600 0.016 0.000 1.012 62 E CA 1.129 57.562 56.400 0.055 0.000 0.860 62 E CB -0.079 29.671 29.700 0.083 0.000 0.811 62 E HN 1.746 nan 8.360 nan 0.000 0.502 63 G N 0.663 109.464 108.800 0.003 0.000 2.661 63 G HA2 -0.250 3.727 3.960 0.028 0.000 0.685 63 G HA3 -0.250 3.727 3.960 0.028 0.000 0.685 63 G C -0.956 173.926 174.900 -0.029 0.000 1.298 63 G CA -0.546 44.543 45.100 -0.018 0.000 0.855 63 G HN 0.216 nan 8.290 nan 0.000 0.560 64 Q N 0.375 120.158 119.800 -0.028 0.000 2.339 64 Q HA 0.106 4.463 4.340 0.028 0.000 0.308 64 Q C 1.028 177.008 176.000 -0.033 0.000 1.097 64 Q CA 1.061 56.851 55.803 -0.022 0.000 1.007 64 Q CB 0.033 28.759 28.738 -0.020 0.000 1.051 64 Q HN 0.954 nan 8.270 nan 0.000 0.381 65 N N 3.540 122.233 118.700 -0.012 0.000 2.614 65 N HA -0.164 4.593 4.740 0.028 0.000 0.276 65 N C -2.333 173.158 175.510 -0.031 0.000 1.119 65 N CA 0.083 53.133 53.050 -0.000 0.000 0.742 65 N CB -0.172 38.328 38.487 0.021 0.000 0.900 65 N HN 0.399 nan 8.380 nan 0.000 0.549 66 P HA -0.199 nan 4.420 nan 0.000 0.217 66 P C 1.176 178.461 177.300 -0.025 0.000 1.148 66 P CA 2.225 65.293 63.100 -0.054 0.000 0.834 66 P CB -0.024 31.687 31.700 0.019 0.000 0.783 67 A N -0.277 122.532 122.820 -0.019 0.000 1.883 67 A HA -0.245 4.092 4.320 0.028 0.000 0.217 67 A C 2.407 179.976 177.584 -0.026 0.000 1.186 67 A CA 2.108 54.124 52.037 -0.035 0.000 0.624 67 A CB -1.123 17.841 19.000 -0.060 0.000 0.822 67 A HN 0.017 nan 8.150 nan 0.000 0.444 68 R N 0.142 120.633 120.500 -0.015 0.000 2.105 68 R HA -0.141 4.216 4.340 0.028 0.000 0.239 68 R C 2.208 178.487 176.300 -0.035 0.000 1.135 68 R CA 2.206 58.298 56.100 -0.012 0.000 0.967 68 R CB -0.661 29.638 30.300 -0.002 0.000 0.861 68 R HN 0.726 nan 8.270 nan 0.000 0.442 69 Q N -0.704 119.047 119.800 -0.081 0.000 2.079 69 Q HA -0.034 4.323 4.340 0.028 0.000 0.200 69 Q C 2.144 178.135 176.000 -0.015 0.000 0.974 69 Q CA 1.456 57.176 55.803 -0.139 0.000 0.840 69 Q CB -0.238 28.230 28.738 -0.449 0.000 0.898 69 Q HN 0.438 nan 8.270 nan 0.000 0.430 70 A N 1.659 124.502 122.820 0.038 0.000 1.859 70 A HA -0.240 4.097 4.320 0.028 0.000 0.217 70 A C 2.375 179.980 177.584 0.035 0.000 1.198 70 A CA 2.029 54.111 52.037 0.075 0.000 0.629 70 A CB -1.119 17.902 19.000 0.036 0.000 0.830 70 A HN 0.416 nan 8.150 nan 0.000 0.446 71 A N -1.081 121.742 122.820 0.006 0.000 1.883 71 A HA -0.172 4.164 4.320 0.028 0.000 0.217 71 A C 2.254 179.843 177.584 0.009 0.000 1.186 71 A CA 2.212 54.249 52.037 0.001 0.000 0.624 71 A CB -0.546 18.450 19.000 -0.007 0.000 0.822 71 A HN 0.473 nan 8.150 nan 0.000 0.444 72 M N -0.672 118.932 119.600 0.008 0.000 2.080 72 M HA -0.148 4.349 4.480 0.028 0.000 0.260 72 M C 2.177 178.488 176.300 0.018 0.000 1.068 72 M CA 2.092 57.397 55.300 0.008 0.000 1.109 72 M CB -1.106 31.494 32.600 -0.001 0.000 1.342 72 M HN 0.531 nan 8.290 nan 0.000 0.405 73 K N 0.197 120.617 120.400 0.034 0.000 2.209 73 K HA -0.046 4.291 4.320 0.028 0.000 0.204 73 K C 1.728 178.348 176.600 0.033 0.000 1.048 73 K CA 1.185 57.499 56.287 0.045 0.000 0.940 73 K CB -0.022 32.531 32.500 0.088 0.000 0.729 73 K HN 0.272 nan 8.250 nan 0.000 0.451 74 A N 0.137 122.974 122.820 0.029 0.000 2.216 74 A HA 0.083 4.420 4.320 0.028 0.000 0.214 74 A C 1.459 179.051 177.584 0.012 0.000 1.160 74 A CA 1.103 53.151 52.037 0.019 0.000 0.725 74 A CB -0.632 18.376 19.000 0.014 0.000 0.784 74 A HN 0.556 nan 8.150 nan 0.000 0.472 75 G N -1.849 106.958 108.800 0.012 0.000 2.159 75 G HA2 -0.212 3.764 3.960 0.028 0.000 0.256 75 G HA3 -0.212 3.764 3.960 0.028 0.000 0.256 75 G C 0.236 175.140 174.900 0.007 0.000 0.977 75 G CA 0.136 45.241 45.100 0.008 0.000 0.652 75 G HN 0.800 nan 8.290 nan 0.000 0.531 76 V N 3.128 123.046 119.914 0.007 0.000 2.655 76 V HA 0.356 4.493 4.120 0.028 0.000 0.300 76 V C -0.632 175.466 176.094 0.007 0.000 1.044 76 V CA -0.441 61.863 62.300 0.006 0.000 1.095 76 V CB 1.029 32.854 31.823 0.003 0.000 0.952 76 V HN 0.341 nan 8.190 nan 0.000 0.485 77 P HA 0.157 nan 4.420 nan 0.000 0.276 77 P C 0.319 177.624 177.300 0.009 0.000 1.244 77 P CA -0.571 62.534 63.100 0.008 0.000 0.801 77 P CB 0.732 32.437 31.700 0.008 0.000 1.006 78 Q N 0.655 120.460 119.800 0.008 0.000 2.291 78 Q HA -0.205 4.152 4.340 0.028 0.000 0.206 78 Q C 0.834 176.841 176.000 0.011 0.000 0.976 78 Q CA 1.655 57.464 55.803 0.009 0.000 0.875 78 Q CB -0.441 28.301 28.738 0.006 0.000 0.927 78 Q HN 0.354 nan 8.270 nan 0.000 0.450 79 E N 1.719 121.925 120.200 0.011 0.000 2.150 79 E HA 0.054 4.421 4.350 0.028 0.000 0.193 79 E C 0.771 177.382 176.600 0.018 0.000 0.985 79 E CA 0.906 57.314 56.400 0.012 0.000 0.814 79 E CB -0.188 29.518 29.700 0.010 0.000 0.752 79 E HN 0.540 nan 8.360 nan 0.000 0.466 80 A N 0.657 123.488 122.820 0.019 0.000 2.387 80 A HA 0.360 4.696 4.320 0.028 0.000 0.251 80 A C 0.612 178.219 177.584 0.038 0.000 1.113 80 A CA 0.415 52.468 52.037 0.027 0.000 0.794 80 A CB 0.019 19.033 19.000 0.022 0.000 1.069 80 A HN 0.218 nan 8.150 nan 0.000 0.506 81 T N -2.877 111.712 114.554 0.059 0.000 2.916 81 T HA 0.806 5.172 4.350 0.028 0.000 0.292 81 T C -0.562 174.210 174.700 0.119 0.000 1.055 81 T CA -0.070 62.085 62.100 0.092 0.000 1.009 81 T CB 1.777 70.713 68.868 0.115 0.000 1.118 81 T HN 2.078 nan 8.240 nan 0.000 0.497 82 A N 1.569 124.483 122.820 0.157 0.000 2.574 82 A HA 0.825 5.161 4.320 0.028 0.000 0.297 82 A C -1.624 176.119 177.584 0.265 0.000 1.062 82 A CA -1.091 51.024 52.037 0.130 0.000 0.686 82 A CB 1.417 20.430 19.000 0.022 0.000 1.285 82 A HN 1.114 nan 8.150 nan 0.000 0.403 83 W N 0.661 121.948 121.300 -0.022 0.000 3.025 83 W HA 0.755 5.439 4.660 0.040 0.000 0.343 83 W C -0.310 176.195 176.519 -0.023 0.000 1.246 83 W CA -0.922 56.410 57.345 -0.022 0.000 1.178 83 W CB 0.981 30.427 29.460 -0.022 0.000 1.463 83 W HN 1.237 nan 8.180 nan 0.000 0.578 84 G N 1.137 110.058 108.800 0.202 0.000 2.454 84 G HA2 0.790 4.766 3.960 0.028 0.000 0.329 84 G HA3 0.790 4.766 3.960 0.028 0.000 0.329 84 G C -1.275 173.751 174.900 0.210 0.000 1.177 84 G CA -1.073 44.065 45.100 0.064 0.000 0.951 84 G HN 0.543 nan 8.290 nan 0.000 0.485 85 M N -0.134 119.518 119.600 0.087 0.000 2.531 85 M HA 0.618 5.115 4.480 0.028 0.000 0.286 85 M C -1.351 174.986 176.300 0.061 0.000 1.232 85 M CA -1.210 54.179 55.300 0.149 0.000 0.877 85 M CB 2.335 35.068 32.600 0.221 0.000 1.726 85 M HN 0.327 nan 8.290 nan 0.000 0.463 86 N N 1.165 119.906 118.700 0.069 0.000 2.540 86 N HA 0.355 5.112 4.740 0.028 0.000 0.275 86 N C -1.754 173.787 175.510 0.051 0.000 1.053 86 N CA -0.109 52.966 53.050 0.041 0.000 0.876 86 N CB 1.655 40.161 38.487 0.031 0.000 1.284 86 N HN 0.920 nan 8.380 nan 0.000 0.518 87 Q N 5.380 125.208 119.800 0.047 0.000 2.318 87 Q HA 0.318 4.675 4.340 0.028 0.000 0.371 87 Q C 0.226 176.261 176.000 0.059 0.000 0.896 87 Q CA -0.354 55.486 55.803 0.061 0.000 1.134 87 Q CB -0.020 28.763 28.738 0.074 0.000 1.329 87 Q HN 0.797 nan 8.270 nan 0.000 0.413 88 L N -1.956 119.294 121.223 0.045 0.000 6.328 88 L HA -0.545 3.812 4.340 0.028 0.000 0.053 88 L C 1.450 178.352 176.870 0.052 0.000 2.032 88 L CA 1.541 56.409 54.840 0.046 0.000 1.701 88 L CB -1.573 40.525 42.059 0.064 0.000 2.706 88 L HN 0.465 nan 8.230 nan 0.000 1.012 89 C N 0.186 119.544 119.300 0.098 0.000 2.410 89 C HA -0.071 4.406 4.460 0.028 0.000 0.281 89 C C 2.465 177.518 174.990 0.105 0.000 1.318 89 C CA 0.729 59.831 59.018 0.139 0.000 1.776 89 C CB -1.853 26.036 27.740 0.249 0.000 1.942 89 C HN 0.877 nan 8.230 nan 0.000 0.508 90 G N 0.523 109.379 108.800 0.092 0.000 2.534 90 G HA2 -0.087 3.890 3.960 0.028 0.000 0.217 90 G HA3 -0.087 3.890 3.960 0.028 0.000 0.217 90 G C 1.636 176.561 174.900 0.043 0.000 1.128 90 G CA 0.897 46.046 45.100 0.082 0.000 0.784 90 G HN 0.558 nan 8.290 nan 0.000 0.542 91 S N 0.949 116.663 115.700 0.023 0.000 2.380 91 S HA -0.155 4.332 4.470 0.028 0.000 0.229 91 S C 2.501 177.075 174.600 -0.043 0.000 1.043 91 S CA 1.325 59.519 58.200 -0.009 0.000 1.038 91 S CB -0.605 62.586 63.200 -0.015 0.000 0.872 91 S HN 0.522 nan 8.310 nan 0.000 0.456 92 G N 0.868 109.644 108.800 -0.040 0.000 2.432 92 G HA2 -0.127 3.850 3.960 0.028 0.000 0.219 92 G HA3 -0.127 3.850 3.960 0.028 0.000 0.219 92 G C 1.346 176.214 174.900 -0.053 0.000 1.135 92 G CA 0.798 45.865 45.100 -0.055 0.000 0.767 92 G HN 0.426 nan 8.290 nan 0.000 0.550 93 L N -0.160 121.047 121.223 -0.026 0.000 2.253 93 L HA 0.392 4.749 4.340 0.028 0.000 0.205 93 L C 2.581 179.406 176.870 -0.074 0.000 1.078 93 L CA 1.019 55.846 54.840 -0.023 0.000 0.805 93 L CB -0.364 41.713 42.059 0.030 0.000 0.963 93 L HN 0.113 nan 8.230 nan 0.000 0.459 94 R N 0.543 120.998 120.500 -0.074 0.000 2.105 94 R HA -0.076 4.281 4.340 0.028 0.000 0.239 94 R C 2.136 178.307 176.300 -0.215 0.000 1.135 94 R CA 1.690 57.693 56.100 -0.162 0.000 0.967 94 R CB -0.953 29.304 30.300 -0.071 0.000 0.861 94 R HN 0.441 nan 8.270 nan 0.000 0.442 95 A N -0.289 122.429 122.820 -0.169 0.000 1.892 95 A HA -0.163 4.174 4.320 0.028 0.000 0.218 95 A C 2.320 179.775 177.584 -0.215 0.000 1.188 95 A CA 2.070 53.976 52.037 -0.219 0.000 0.631 95 A CB -0.849 18.009 19.000 -0.237 0.000 0.822 95 A HN 0.189 nan 8.150 nan 0.000 0.447 96 V N -0.336 119.470 119.914 -0.180 0.000 2.343 96 V HA -0.223 3.914 4.120 0.028 0.000 0.247 96 V C 2.995 178.965 176.094 -0.207 0.000 1.051 96 V CA 1.927 64.134 62.300 -0.155 0.000 1.036 96 V CB -1.336 30.426 31.823 -0.103 0.000 0.654 96 V HN 0.627 nan 8.190 nan 0.000 0.451 97 A N -0.215 122.407 122.820 -0.329 0.000 1.930 97 A HA -0.081 4.255 4.320 0.028 0.000 0.217 97 A C 2.215 179.494 177.584 -0.509 0.000 1.175 97 A CA 1.488 53.170 52.037 -0.591 0.000 0.627 97 A CB -0.481 17.807 19.000 -1.185 0.000 0.815 97 A HN 0.501 nan 8.150 nan 0.000 0.443 98 L N -0.687 120.316 121.223 -0.366 0.000 2.093 98 L HA -0.105 4.252 4.340 0.028 0.000 0.208 98 L C 2.802 179.634 176.870 -0.063 0.000 1.085 98 L CA 0.981 55.731 54.840 -0.150 0.000 0.755 98 L CB -0.697 41.358 42.059 -0.006 0.000 0.904 98 L HN 0.486 nan 8.230 nan 0.000 0.435 99 G N -0.482 108.252 108.800 -0.110 0.000 2.421 99 G HA2 -0.307 3.670 3.960 0.028 0.000 0.216 99 G HA3 -0.307 3.670 3.960 0.028 0.000 0.216 99 G C 1.622 176.494 174.900 -0.047 0.000 1.171 99 G CA 0.695 45.753 45.100 -0.070 0.000 0.775 99 G HN 0.202 nan 8.290 nan 0.000 0.543 100 M N 0.161 119.713 119.600 -0.079 0.000 2.106 100 M HA -0.168 4.329 4.480 0.028 0.000 0.259 100 M C 2.658 178.947 176.300 -0.017 0.000 1.068 100 M CA 1.812 57.082 55.300 -0.050 0.000 1.100 100 M CB -0.304 32.249 32.600 -0.077 0.000 1.351 100 M HN 0.312 nan 8.290 nan 0.000 0.404 101 Q N -0.465 119.319 119.800 -0.027 0.000 2.167 101 Q HA -0.197 4.160 4.340 0.028 0.000 0.202 101 Q C 2.041 178.061 176.000 0.034 0.000 0.970 101 Q CA 1.205 57.019 55.803 0.019 0.000 0.855 101 Q CB -0.048 28.703 28.738 0.022 0.000 0.911 101 Q HN 0.571 nan 8.270 nan 0.000 0.438 102 Q N 0.479 120.302 119.800 0.038 0.000 2.061 102 Q HA -0.149 4.208 4.340 0.028 0.000 0.204 102 Q C 2.101 178.121 176.000 0.034 0.000 0.984 102 Q CA 1.380 57.213 55.803 0.050 0.000 0.846 102 Q CB -0.358 28.424 28.738 0.073 0.000 0.902 102 Q HN 0.456 nan 8.270 nan 0.000 0.421 103 I N 0.744 121.328 120.570 0.024 0.000 2.202 103 I HA -0.216 3.971 4.170 0.028 0.000 0.242 103 I C 2.352 178.482 176.117 0.022 0.000 1.091 103 I CA 1.028 62.340 61.300 0.020 0.000 1.368 103 I CB -0.511 37.496 38.000 0.012 0.000 1.058 103 I HN 0.066 nan 8.210 nan 0.000 0.410 104 A N 0.544 123.380 122.820 0.025 0.000 1.978 104 A HA -0.240 4.097 4.320 0.028 0.000 0.220 104 A C 2.301 179.904 177.584 0.031 0.000 1.170 104 A CA 2.425 54.481 52.037 0.031 0.000 0.636 104 A CB -1.163 17.863 19.000 0.043 0.000 0.810 104 A HN 0.539 nan 8.150 nan 0.000 0.448 105 T N -4.706 109.867 114.554 0.031 0.000 3.144 105 T HA 0.417 4.783 4.350 0.028 0.000 0.249 105 T C 1.262 175.975 174.700 0.022 0.000 1.089 105 T CA 1.007 63.124 62.100 0.027 0.000 0.989 105 T CB -0.027 68.858 68.868 0.029 0.000 0.992 105 T HN 1.742 nan 8.240 nan 0.000 0.540 106 G N 1.534 110.346 108.800 0.021 0.000 2.148 106 G HA2 -0.219 3.758 3.960 0.028 0.000 0.254 106 G HA3 -0.219 3.758 3.960 0.028 0.000 0.254 106 G C 0.422 175.332 174.900 0.018 0.000 0.981 106 G CA 0.265 45.376 45.100 0.018 0.000 0.670 106 G HN 0.563 nan 8.290 nan 0.000 0.528 107 D N 0.392 120.805 120.400 0.021 0.000 2.339 107 D HA 0.478 5.135 4.640 0.028 0.000 0.217 107 D C 1.134 177.451 176.300 0.028 0.000 1.050 107 D CA 1.299 55.313 54.000 0.023 0.000 0.856 107 D CB 0.587 41.402 40.800 0.024 0.000 0.922 107 D HN 1.092 nan 8.370 nan 0.000 0.518 108 A N -0.744 122.092 122.820 0.027 0.000 2.599 108 A HA 0.479 4.816 4.320 0.028 0.000 0.294 108 A C 0.238 177.834 177.584 0.020 0.000 1.055 108 A CA -0.465 51.588 52.037 0.027 0.000 0.683 108 A CB 1.159 20.181 19.000 0.037 0.000 1.278 108 A HN -0.112 nan 8.150 nan 0.000 0.412 109 S N 0.047 115.757 115.700 0.016 0.000 2.506 109 S HA 0.397 4.884 4.470 0.028 0.000 0.230 109 S C 0.406 175.011 174.600 0.009 0.000 1.066 109 S CA 0.642 58.849 58.200 0.012 0.000 0.940 109 S CB 0.087 63.294 63.200 0.011 0.000 0.818 109 S HN 0.573 nan 8.310 nan 0.000 0.518 110 I N 2.462 123.037 120.570 0.008 0.000 2.478 110 I HA 0.410 4.597 4.170 0.028 0.000 0.287 110 I C -1.489 174.628 176.117 0.000 0.000 1.042 110 I CA -0.397 60.904 61.300 0.003 0.000 1.067 110 I CB 1.916 39.918 38.000 0.003 0.000 1.233 110 I HN 0.087 nan 8.210 nan 0.000 0.431 111 I N 6.794 127.359 120.570 -0.009 0.000 2.498 111 I HA 0.370 4.557 4.170 0.028 0.000 0.290 111 I C -0.293 175.801 176.117 -0.038 0.000 1.032 111 I CA -0.781 60.505 61.300 -0.023 0.000 1.073 111 I CB 2.371 40.356 38.000 -0.026 0.000 1.251 111 I HN 0.102 nan 8.210 nan 0.000 0.426 112 V N 5.505 125.387 119.914 -0.053 0.000 2.350 112 V HA 0.713 4.850 4.120 0.028 0.000 0.276 112 V C 0.338 176.368 176.094 -0.107 0.000 1.028 112 V CA -0.404 61.858 62.300 -0.063 0.000 0.860 112 V CB 1.314 33.106 31.823 -0.051 0.000 0.990 112 V HN 0.868 nan 8.190 nan 0.000 0.453 113 A N 3.790 126.547 122.820 -0.105 0.000 2.386 113 A HA 1.045 5.382 4.320 0.028 0.000 0.311 113 A C 0.224 177.736 177.584 -0.119 0.000 1.068 113 A CA 0.165 52.114 52.037 -0.147 0.000 0.743 113 A CB 2.056 20.966 19.000 -0.151 0.000 1.258 113 A HN 1.343 nan 8.150 nan 0.000 0.429 114 G N -0.315 108.400 108.800 -0.141 0.000 2.566 114 G HA2 0.642 4.619 3.960 0.028 0.000 0.138 114 G HA3 0.642 4.619 3.960 0.028 0.000 0.138 114 G C -0.179 174.649 174.900 -0.119 0.000 1.133 114 G CA 0.466 45.502 45.100 -0.106 0.000 1.037 114 G HN 2.041 nan 8.290 nan 0.000 0.491 115 G N -0.922 107.819 108.800 -0.100 0.000 2.649 115 G HA2 0.806 4.783 3.960 0.028 0.000 0.290 115 G HA3 0.806 4.783 3.960 0.028 0.000 0.290 115 G C -0.810 174.029 174.900 -0.101 0.000 1.426 115 G CA 0.099 45.138 45.100 -0.102 0.000 0.794 115 G HN 1.611 nan 8.290 nan 0.000 0.483 116 M N -1.065 118.474 119.600 -0.101 0.000 2.603 116 M HA 0.897 5.394 4.480 0.028 0.000 0.275 116 M C -1.729 174.509 176.300 -0.103 0.000 1.226 116 M CA -0.961 54.270 55.300 -0.114 0.000 0.870 116 M CB 2.708 35.238 32.600 -0.116 0.000 1.716 116 M HN 0.487 nan 8.290 nan 0.000 0.482 117 E N 0.543 120.674 120.200 -0.114 0.000 2.397 117 E HA 0.470 4.837 4.350 0.028 0.000 0.293 117 E C -1.992 174.561 176.600 -0.077 0.000 0.930 117 E CA -0.132 56.216 56.400 -0.087 0.000 0.793 117 E CB 2.422 32.067 29.700 -0.092 0.000 1.259 117 E HN 0.713 nan 8.360 nan 0.000 0.406 118 S N 5.121 120.791 115.700 -0.050 0.000 2.528 118 S HA 0.315 4.802 4.470 0.028 0.000 0.303 118 S C 0.664 175.279 174.600 0.026 0.000 1.123 118 S CA -0.377 57.810 58.200 -0.021 0.000 1.138 118 S CB 0.203 63.380 63.200 -0.038 0.000 0.984 118 S HN 0.704 nan 8.310 nan 0.000 0.474 119 M N 2.518 122.160 119.600 0.070 0.000 2.288 119 M HA -0.012 4.484 4.480 0.028 0.000 0.266 119 M C 2.178 178.628 176.300 0.250 0.000 1.072 119 M CA 0.825 56.215 55.300 0.150 0.000 1.132 119 M CB -0.321 32.376 32.600 0.163 0.000 1.386 119 M HN 0.560 nan 8.290 nan 0.000 0.432 120 S N 0.524 116.306 115.700 0.136 0.000 2.370 120 S HA -0.036 4.451 4.470 0.028 0.000 0.226 120 S C 1.682 176.261 174.600 -0.034 0.000 1.033 120 S CA 1.120 59.267 58.200 -0.089 0.000 1.011 120 S CB -0.101 63.001 63.200 -0.164 0.000 0.852 120 S HN 0.429 nan 8.310 nan 0.000 0.457 121 M N 0.946 120.552 119.600 0.010 0.000 2.494 121 M HA 0.310 4.807 4.480 0.028 0.000 0.232 121 M C 0.584 176.913 176.300 0.048 0.000 1.137 121 M CA -0.196 55.116 55.300 0.020 0.000 1.012 121 M CB -1.235 31.370 32.600 0.009 0.000 1.567 121 M HN 0.138 nan 8.290 nan 0.000 0.486 122 A N 3.493 126.354 122.820 0.068 0.000 2.524 122 A HA 0.385 4.722 4.320 0.028 0.000 0.250 122 A C -2.005 175.630 177.584 0.085 0.000 1.078 122 A CA -0.661 51.415 52.037 0.065 0.000 0.761 122 A CB -0.608 18.430 19.000 0.063 0.000 1.012 122 A HN 0.161 nan 8.150 nan 0.000 0.500 123 P HA 0.418 nan 4.420 nan 0.000 0.283 123 P C -0.936 176.442 177.300 0.129 0.000 1.278 123 P CA -0.420 62.758 63.100 0.130 0.000 0.834 123 P CB 0.713 32.471 31.700 0.097 0.000 1.150 124 H N -1.110 117.989 119.070 0.049 0.000 2.487 124 H HA 0.446 5.018 4.556 0.028 0.000 0.333 124 H C 0.392 175.753 175.328 0.056 0.000 1.114 124 H CA -0.035 56.043 56.048 0.050 0.000 1.310 124 H CB 0.363 30.150 29.762 0.042 0.000 1.462 124 H HN 0.616 nan 8.280 nan 0.000 0.516 125 C N 1.120 120.509 119.300 0.148 0.000 3.213 125 C HA 1.014 5.491 4.460 0.028 0.000 0.319 125 C C -0.745 174.337 174.990 0.153 0.000 1.386 125 C CA -0.527 58.569 59.018 0.129 0.000 1.494 125 C CB 0.888 28.680 27.740 0.087 0.000 1.905 125 C HN 1.030 nan 8.230 nan 0.000 0.456 126 A N 0.041 122.963 122.820 0.169 0.000 2.582 126 A HA 0.579 4.916 4.320 0.028 0.000 0.297 126 A C -1.330 176.367 177.584 0.188 0.000 1.059 126 A CA -0.249 51.919 52.037 0.218 0.000 0.705 126 A CB 0.388 19.607 19.000 0.364 0.000 1.279 126 A HN 1.305 nan 8.150 nan 0.000 0.404 127 H N 3.105 122.209 119.070 0.056 0.000 2.846 127 H HA 0.507 5.080 4.556 0.028 0.000 0.278 127 H C -0.574 174.719 175.328 -0.057 0.000 1.117 127 H CA -0.046 56.003 56.048 0.002 0.000 1.406 127 H CB 0.546 30.306 29.762 -0.003 0.000 1.445 127 H HN 0.530 nan 8.280 nan 0.000 0.469 128 L N 5.186 126.196 121.223 -0.354 0.000 3.069 128 L HA 0.226 4.583 4.340 0.028 0.000 0.271 128 L C 2.139 178.776 176.870 -0.389 0.000 1.201 128 L CA -0.139 54.469 54.840 -0.388 0.000 1.015 128 L CB 0.242 42.151 42.059 -0.250 0.000 1.371 128 L HN 0.539 nan 8.230 nan 0.000 0.574 129 R N 0.493 120.668 120.500 -0.543 0.000 2.090 129 R HA -0.024 4.332 4.340 0.028 0.000 0.228 129 R C 2.238 178.397 176.300 -0.235 0.000 1.110 129 R CA 1.369 57.288 56.100 -0.302 0.000 0.973 129 R CB -0.314 29.887 30.300 -0.166 0.000 0.869 129 R HN 0.392 nan 8.270 nan 0.000 0.440 130 G N 0.435 109.058 108.800 -0.295 0.000 2.443 130 G HA2 0.102 4.079 3.960 0.028 0.000 0.219 130 G HA3 0.102 4.079 3.960 0.028 0.000 0.219 130 G C 0.500 175.312 174.900 -0.148 0.000 1.131 130 G CA 0.594 45.600 45.100 -0.156 0.000 0.775 130 G HN 0.602 nan 8.290 nan 0.000 0.547 131 G N -1.824 106.853 108.800 -0.205 0.000 2.785 131 G HA2 0.052 4.029 3.960 0.028 0.000 0.686 131 G HA3 0.052 4.029 3.960 0.028 0.000 0.686 131 G C -0.660 174.125 174.900 -0.191 0.000 1.155 131 G CA -0.452 44.539 45.100 -0.181 0.000 0.760 131 G HN 0.799 nan 8.290 nan 0.000 0.624 132 V N 4.420 124.201 119.914 -0.221 0.000 2.270 132 V HA 0.232 4.369 4.120 0.028 0.000 0.263 132 V C 1.515 177.555 176.094 -0.089 0.000 1.066 132 V CA -0.434 61.755 62.300 -0.187 0.000 0.857 132 V CB 1.053 32.690 31.823 -0.311 0.000 1.099 132 V HN 0.770 nan 8.190 nan 0.000 0.476 133 K N 2.802 123.167 120.400 -0.058 0.000 2.097 133 K HA 0.047 4.384 4.320 0.028 0.000 0.206 133 K C 0.478 177.072 176.600 -0.009 0.000 1.049 133 K CA 1.375 57.644 56.287 -0.031 0.000 0.933 133 K CB 0.193 32.680 32.500 -0.022 0.000 0.717 133 K HN 0.585 nan 8.250 nan 0.000 0.442 134 M N -1.512 118.089 119.600 0.002 0.000 2.373 134 M HA 0.349 4.845 4.480 0.028 0.000 0.290 134 M C -1.538 174.786 176.300 0.040 0.000 1.143 134 M CA 0.121 55.434 55.300 0.021 0.000 0.949 134 M CB 2.360 34.969 32.600 0.016 0.000 1.756 134 M HN 0.352 nan 8.290 nan 0.000 0.494 135 G N 2.667 111.503 108.800 0.059 0.000 2.663 135 G HA2 -0.068 3.909 3.960 0.028 0.000 0.686 135 G HA3 -0.068 3.909 3.960 0.028 0.000 0.686 135 G C -1.578 173.399 174.900 0.129 0.000 1.246 135 G CA -0.754 44.391 45.100 0.075 0.000 0.795 135 G HN 0.760 nan 8.290 nan 0.000 0.627 136 D N -0.110 120.357 120.400 0.111 0.000 2.400 136 D HA 0.544 5.201 4.640 0.028 0.000 0.238 136 D C 0.613 177.041 176.300 0.214 0.000 1.157 136 D CA 1.112 55.184 54.000 0.121 0.000 0.889 136 D CB 0.525 41.350 40.800 0.042 0.000 1.199 136 D HN 0.733 nan 8.370 nan 0.000 0.436 137 F N -1.956 118.006 119.950 0.019 0.000 2.613 137 F HA 0.536 5.080 4.527 0.028 0.000 0.314 137 F C -0.516 175.303 175.800 0.032 0.000 1.075 137 F CA -1.296 56.718 58.000 0.024 0.000 0.945 137 F CB 1.284 40.296 39.000 0.020 0.000 1.310 137 F HN -0.133 nan 8.300 nan 0.000 0.467 138 K N 3.004 123.453 120.400 0.081 0.000 2.201 138 K HA 0.388 4.725 4.320 0.028 0.000 0.278 138 K C -0.705 175.912 176.600 0.028 0.000 1.027 138 K CA -0.742 55.541 56.287 -0.007 0.000 0.909 138 K CB 1.314 33.851 32.500 0.063 0.000 1.062 138 K HN 0.599 nan 8.250 nan 0.000 0.465 139 M N 4.574 124.147 119.600 -0.045 0.000 2.120 139 M HA 0.261 4.758 4.480 0.028 0.000 0.354 139 M C -0.057 176.319 176.300 0.126 0.000 1.287 139 M CA -0.489 54.852 55.300 0.069 0.000 1.103 139 M CB 0.405 33.030 32.600 0.041 0.000 1.623 139 M HN 0.343 nan 8.290 nan 0.000 0.471 140 I N 2.193 122.830 120.570 0.111 0.000 2.499 140 I HA 0.189 4.376 4.170 0.028 0.000 0.296 140 I C 0.433 176.506 176.117 -0.073 0.000 0.992 140 I CA -0.363 60.963 61.300 0.044 0.000 1.297 140 I CB 1.147 39.168 38.000 0.034 0.000 1.410 140 I HN 0.494 nan 8.210 nan 0.000 0.507 141 D N 3.859 124.140 120.400 -0.198 0.000 2.411 141 D HA 0.064 4.720 4.640 0.028 0.000 0.225 141 D C 1.338 177.514 176.300 -0.207 0.000 1.156 141 D CA -0.121 53.609 54.000 -0.450 0.000 0.874 141 D CB 1.089 41.676 40.800 -0.355 0.000 1.034 141 D HN 0.700 nan 8.370 nan 0.000 0.502 142 T N 1.310 115.767 114.554 -0.162 0.000 2.803 142 T HA -0.245 4.121 4.350 0.028 0.000 0.269 142 T C 1.966 176.629 174.700 -0.061 0.000 1.052 142 T CA 0.865 62.921 62.100 -0.073 0.000 1.136 142 T CB -0.189 68.659 68.868 -0.033 0.000 0.864 142 T HN 0.471 nan 8.240 nan 0.000 0.467 143 M N 0.282 119.845 119.600 -0.062 0.000 2.086 143 M HA -0.043 4.454 4.480 0.028 0.000 0.261 143 M C 1.715 177.986 176.300 -0.049 0.000 1.067 143 M CA 1.807 57.090 55.300 -0.030 0.000 1.116 143 M CB -0.191 32.418 32.600 0.014 0.000 1.348 143 M HN 0.193 nan 8.290 nan 0.000 0.407 144 I N 0.371 120.906 120.570 -0.058 0.000 2.406 144 I HA -0.147 4.040 4.170 0.028 0.000 0.249 144 I C 2.291 178.363 176.117 -0.075 0.000 1.122 144 I CA 1.226 62.490 61.300 -0.060 0.000 1.431 144 I CB -1.544 36.451 38.000 -0.008 0.000 1.087 144 I HN 0.297 nan 8.210 nan 0.000 0.424 145 K N 1.451 121.813 120.400 -0.063 0.000 2.031 145 K HA -0.121 4.216 4.320 0.028 0.000 0.205 145 K C 1.351 177.908 176.600 -0.072 0.000 1.049 145 K CA 1.607 57.857 56.287 -0.061 0.000 0.939 145 K CB -0.031 32.440 32.500 -0.048 0.000 0.717 145 K HN 0.155 nan 8.250 nan 0.000 0.438 146 D N -1.734 118.628 120.400 -0.062 0.000 2.389 146 D HA 0.134 4.791 4.640 0.028 0.000 0.206 146 D C 1.301 177.570 176.300 -0.051 0.000 1.055 146 D CA 0.776 54.742 54.000 -0.057 0.000 0.856 146 D CB 0.901 41.677 40.800 -0.041 0.000 0.957 146 D HN 0.407 nan 8.370 nan 0.000 0.509 147 G N -0.138 108.629 108.800 -0.055 0.000 2.768 147 G HA2 0.125 4.102 3.960 0.028 0.000 0.201 147 G HA3 0.125 4.102 3.960 0.028 0.000 0.201 147 G C 1.271 176.137 174.900 -0.058 0.000 1.089 147 G CA -0.052 45.022 45.100 -0.043 0.000 0.787 147 G HN 0.171 nan 8.290 nan 0.000 0.547 148 L N 0.881 122.031 121.223 -0.122 0.000 2.920 148 L HA 0.299 4.656 4.340 0.028 0.000 0.257 148 L C 0.025 176.683 176.870 -0.354 0.000 1.150 148 L CA 0.154 54.838 54.840 -0.260 0.000 0.959 148 L CB 1.090 42.911 42.059 -0.397 0.000 1.321 148 L HN -0.058 nan 8.230 nan 0.000 0.555 149 T N -0.327 114.113 114.554 -0.191 0.000 2.794 149 T HA 0.202 4.568 4.350 0.028 0.000 0.280 149 T C -0.603 174.038 174.700 -0.098 0.000 0.987 149 T CA -0.417 61.613 62.100 -0.117 0.000 0.993 149 T CB 2.219 71.042 68.868 -0.075 0.000 0.939 149 T HN -0.065 nan 8.240 nan 0.000 0.449 150 D N 1.598 121.957 120.400 -0.068 0.000 2.425 150 D HA 0.350 5.007 4.640 0.028 0.000 0.247 150 D C 1.078 177.229 176.300 -0.248 0.000 1.147 150 D CA -0.167 53.773 54.000 -0.100 0.000 0.879 150 D CB 0.748 41.528 40.800 -0.035 0.000 1.179 150 D HN 0.542 nan 8.370 nan 0.000 0.456 151 A N 3.312 125.853 122.820 -0.465 0.000 2.066 151 A HA -0.047 4.290 4.320 0.028 0.000 0.218 151 A C 1.370 178.519 177.584 -0.726 0.000 1.157 151 A CA 0.824 52.468 52.037 -0.655 0.000 0.670 151 A CB -0.471 18.013 19.000 -0.860 0.000 0.804 151 A HN 0.625 nan 8.150 nan 0.000 0.453 152 F N -2.130 117.668 119.950 -0.254 0.000 2.148 152 F HA 0.087 4.630 4.527 0.027 0.000 0.285 152 F C 1.920 177.415 175.800 -0.507 0.000 1.092 152 F CA 0.841 58.584 58.000 -0.430 0.000 1.218 152 F CB -0.958 37.681 39.000 -0.601 0.000 1.059 152 F HN 0.170 nan 8.300 nan 0.000 0.490 153 Y N 0.112 120.331 120.300 -0.135 0.000 2.511 153 Y HA 0.318 4.884 4.550 0.028 0.000 0.279 153 Y C 2.027 177.637 175.900 -0.484 0.000 1.157 153 Y CA 0.224 58.095 58.100 -0.381 0.000 1.300 153 Y CB -0.569 37.472 38.460 -0.697 0.000 1.052 153 Y HN 0.288 nan 8.280 nan 0.000 0.529 154 G N -0.362 108.269 108.800 -0.281 0.000 2.148 154 G HA2 -0.331 3.645 3.960 0.028 0.000 0.254 154 G HA3 -0.331 3.645 3.960 0.028 0.000 0.254 154 G C -0.150 174.731 174.900 -0.031 0.000 0.981 154 G CA 0.465 45.481 45.100 -0.140 0.000 0.670 154 G HN 0.465 nan 8.290 nan 0.000 0.528 155 Y N -1.525 118.835 120.300 0.100 0.000 2.568 155 Y HA 0.815 5.381 4.550 0.028 0.000 0.327 155 Y C 0.572 176.524 175.900 0.086 0.000 1.163 155 Y CA -2.546 55.613 58.100 0.098 0.000 1.219 155 Y CB 0.299 38.811 38.460 0.087 0.000 1.308 155 Y HN 0.291 nan 8.280 nan 0.000 0.503 156 H N 1.222 120.455 119.070 0.270 0.000 2.771 156 H HA 0.087 4.659 4.556 0.028 0.000 0.364 156 H C 1.172 176.512 175.328 0.021 0.000 1.133 156 H CA -0.143 55.988 56.048 0.139 0.000 1.423 156 H CB 0.793 30.666 29.762 0.186 0.000 1.425 156 H HN 0.736 nan 8.280 nan 0.000 0.606 157 M N 2.991 122.674 119.600 0.138 0.000 2.260 157 M HA -0.130 4.367 4.480 0.028 0.000 0.261 157 M C 2.298 178.381 176.300 -0.362 0.000 1.066 157 M CA 1.457 56.813 55.300 0.092 0.000 1.082 157 M CB -1.289 31.480 32.600 0.283 0.000 1.388 157 M HN 0.888 nan 8.290 nan 0.000 0.419 158 G N -0.503 107.856 108.800 -0.736 0.000 2.432 158 G HA2 -0.174 3.803 3.960 0.028 0.000 0.219 158 G HA3 -0.174 3.803 3.960 0.028 0.000 0.219 158 G C 1.526 175.726 174.900 -1.165 0.000 1.135 158 G CA 1.316 45.309 45.100 -1.845 0.000 0.767 158 G HN 0.418 nan 8.290 nan 0.000 0.550 159 T N 1.032 115.133 114.554 -0.755 0.000 2.867 159 T HA -0.119 4.247 4.350 0.028 0.000 0.268 159 T C 2.816 177.183 174.700 -0.555 0.000 1.057 159 T CA 1.926 63.681 62.100 -0.574 0.000 1.136 159 T CB -0.422 68.006 68.868 -0.733 0.000 0.874 159 T HN 0.591 nan 8.240 nan 0.000 0.466 160 T N 1.104 115.420 114.554 -0.395 0.000 2.737 160 T HA 0.029 4.396 4.350 0.028 0.000 0.265 160 T C 2.325 176.819 174.700 -0.344 0.000 1.038 160 T CA 1.059 63.020 62.100 -0.231 0.000 1.144 160 T CB -0.676 68.166 68.868 -0.043 0.000 0.866 160 T HN 0.291 nan 8.240 nan 0.000 0.434 161 A N 1.964 124.413 122.820 -0.618 0.000 1.948 161 A HA -0.162 4.175 4.320 0.028 0.000 0.220 161 A C 2.436 179.806 177.584 -0.356 0.000 1.177 161 A CA 1.738 53.385 52.037 -0.649 0.000 0.636 161 A CB -0.647 17.547 19.000 -1.344 0.000 0.815 161 A HN 0.534 nan 8.150 nan 0.000 0.449 162 E N 0.245 120.245 120.200 -0.333 0.000 2.150 162 E HA -0.136 4.231 4.350 0.028 0.000 0.193 162 E C 1.591 178.099 176.600 -0.153 0.000 0.985 162 E CA 0.950 57.232 56.400 -0.198 0.000 0.814 162 E CB -0.391 29.195 29.700 -0.189 0.000 0.752 162 E HN 0.625 nan 8.360 nan 0.000 0.466 163 N N 0.501 119.092 118.700 -0.181 0.000 2.188 163 N HA -0.104 4.652 4.740 0.028 0.000 0.184 163 N C 1.993 177.485 175.510 -0.031 0.000 1.018 163 N CA 0.706 53.687 53.050 -0.115 0.000 0.858 163 N CB -0.266 38.145 38.487 -0.127 0.000 0.989 163 N HN 0.024 nan 8.380 nan 0.000 0.426 164 V N 1.393 121.291 119.914 -0.027 0.000 2.379 164 V HA -0.080 4.057 4.120 0.028 0.000 0.245 164 V C 2.447 178.608 176.094 0.111 0.000 1.044 164 V CA 1.457 63.808 62.300 0.084 0.000 1.036 164 V CB -0.959 30.852 31.823 -0.020 0.000 0.664 164 V HN 0.244 nan 8.190 nan 0.000 0.453 165 A N 0.381 123.202 122.820 0.002 0.000 1.892 165 A HA -0.291 4.046 4.320 0.028 0.000 0.218 165 A C 2.293 179.908 177.584 0.052 0.000 1.188 165 A CA 2.370 54.415 52.037 0.014 0.000 0.631 165 A CB -0.452 18.531 19.000 -0.028 0.000 0.822 165 A HN 0.560 nan 8.150 nan 0.000 0.447 166 K N -1.049 119.364 120.400 0.021 0.000 2.103 166 K HA -0.097 4.240 4.320 0.028 0.000 0.204 166 K C 2.393 179.003 176.600 0.017 0.000 1.052 166 K CA 1.259 57.551 56.287 0.010 0.000 0.945 166 K CB -0.135 32.351 32.500 -0.023 0.000 0.722 166 K HN 0.636 nan 8.250 nan 0.000 0.443 167 Q N -0.460 119.361 119.800 0.036 0.000 2.119 167 Q HA -0.146 4.211 4.340 0.028 0.000 0.201 167 Q C 0.818 176.754 176.000 -0.106 0.000 0.972 167 Q CA 1.363 57.144 55.803 -0.038 0.000 0.847 167 Q CB 0.113 28.836 28.738 -0.026 0.000 0.903 167 Q HN 0.397 nan 8.270 nan 0.000 0.433 168 W N 0.959 122.228 121.300 -0.051 0.000 3.353 168 W HA 0.199 4.877 4.660 0.029 0.000 0.304 168 W C -0.119 176.377 176.519 -0.038 0.000 1.273 168 W CA -0.148 57.170 57.345 -0.045 0.000 1.773 168 W CB 0.422 29.852 29.460 -0.050 0.000 1.095 168 W HN 0.156 nan 8.180 nan 0.000 0.676 169 Q N 0.394 120.272 119.800 0.129 0.000 2.435 169 Q HA -0.225 4.132 4.340 0.028 0.000 0.312 169 Q C -0.424 175.623 176.000 0.079 0.000 1.333 169 Q CA 0.505 56.350 55.803 0.071 0.000 0.883 169 Q CB -2.188 26.570 28.738 0.034 0.000 1.170 169 Q HN 0.366 nan 8.270 nan 0.000 0.443 170 L N 1.383 122.657 121.223 0.085 0.000 2.278 170 L HA 0.201 4.558 4.340 0.028 0.000 0.287 170 L C 1.046 177.935 176.870 0.031 0.000 1.072 170 L CA -0.284 54.587 54.840 0.052 0.000 0.819 170 L CB 0.950 43.023 42.059 0.024 0.000 1.176 170 L HN 0.203 nan 8.230 nan 0.000 0.435 171 S N 2.042 117.760 115.700 0.031 0.000 2.593 171 S HA 0.177 4.664 4.470 0.028 0.000 0.269 171 S C 1.019 175.636 174.600 0.028 0.000 1.334 171 S CA -0.750 57.466 58.200 0.027 0.000 1.015 171 S CB 1.521 64.738 63.200 0.028 0.000 0.912 171 S HN 0.657 nan 8.310 nan 0.000 0.541 172 R N 1.201 121.717 120.500 0.027 0.000 2.094 172 R HA -0.161 4.196 4.340 0.028 0.000 0.239 172 R C 1.275 177.599 176.300 0.039 0.000 1.137 172 R CA 2.433 58.553 56.100 0.032 0.000 0.943 172 R CB -1.279 29.037 30.300 0.027 0.000 0.850 172 R HN 0.807 nan 8.270 nan 0.000 0.433 173 D N 0.031 120.452 120.400 0.036 0.000 2.104 173 D HA -0.188 4.469 4.640 0.028 0.000 0.194 173 D C 1.733 178.064 176.300 0.053 0.000 0.994 173 D CA 1.619 55.643 54.000 0.040 0.000 0.830 173 D CB -0.369 40.451 40.800 0.033 0.000 0.959 173 D HN 0.517 nan 8.370 nan 0.000 0.452 174 E N 0.233 120.464 120.200 0.051 0.000 2.118 174 E HA -0.228 4.138 4.350 0.028 0.000 0.195 174 E C 1.940 178.591 176.600 0.086 0.000 0.992 174 E CA 1.038 57.476 56.400 0.065 0.000 0.804 174 E CB 0.101 29.829 29.700 0.048 0.000 0.741 174 E HN 0.353 nan 8.360 nan 0.000 0.458 175 Q N 0.004 119.843 119.800 0.065 0.000 2.083 175 Q HA -0.146 4.211 4.340 0.028 0.000 0.198 175 Q C 1.829 177.913 176.000 0.140 0.000 0.969 175 Q CA 1.371 57.221 55.803 0.077 0.000 0.838 175 Q CB 0.070 28.838 28.738 0.050 0.000 0.900 175 Q HN 0.263 nan 8.270 nan 0.000 0.436 176 D N 0.725 121.187 120.400 0.103 0.000 2.097 176 D HA -0.150 4.507 4.640 0.028 0.000 0.195 176 D C 1.806 178.167 176.300 0.102 0.000 0.989 176 D CA 1.457 55.513 54.000 0.093 0.000 0.827 176 D CB -0.335 40.500 40.800 0.060 0.000 0.966 176 D HN 0.252 nan 8.370 nan 0.000 0.456 177 A N 0.544 123.425 122.820 0.101 0.000 1.873 177 A HA -0.221 4.116 4.320 0.028 0.000 0.218 177 A C 2.201 179.851 177.584 0.110 0.000 1.193 177 A CA 1.515 53.604 52.037 0.085 0.000 0.629 177 A CB -1.279 17.770 19.000 0.082 0.000 0.826 177 A HN 0.277 nan 8.150 nan 0.000 0.447 178 F N 1.012 120.973 119.950 0.018 0.000 2.120 178 F HA -0.205 4.338 4.527 0.027 0.000 0.300 178 F C 2.532 178.342 175.800 0.015 0.000 1.095 178 F CA 1.489 59.501 58.000 0.019 0.000 1.249 178 F CB -0.459 38.556 39.000 0.024 0.000 0.995 178 F HN 0.266 nan 8.300 nan 0.000 0.480 179 A N -0.315 122.667 122.820 0.271 0.000 1.883 179 A HA -0.161 4.176 4.320 0.028 0.000 0.217 179 A C 2.324 179.911 177.584 0.004 0.000 1.186 179 A CA 2.117 54.248 52.037 0.156 0.000 0.624 179 A CB -1.399 17.687 19.000 0.144 0.000 0.822 179 A HN 0.284 nan 8.150 nan 0.000 0.444 180 V N -0.268 119.644 119.914 -0.004 0.000 2.358 180 V HA -0.207 3.930 4.120 0.028 0.000 0.246 180 V C 3.037 179.080 176.094 -0.084 0.000 1.047 180 V CA 1.812 64.090 62.300 -0.038 0.000 1.035 180 V CB -1.127 30.687 31.823 -0.015 0.000 0.658 180 V HN 0.619 nan 8.190 nan 0.000 0.452 181 A N -0.877 121.871 122.820 -0.120 0.000 1.972 181 A HA -0.234 4.103 4.320 0.028 0.000 0.219 181 A C 2.538 179.988 177.584 -0.222 0.000 1.169 181 A CA 2.186 54.121 52.037 -0.171 0.000 0.635 181 A CB -0.635 18.242 19.000 -0.204 0.000 0.810 181 A HN 0.483 nan 8.150 nan 0.000 0.446 182 S N -1.242 114.288 115.700 -0.282 0.000 2.357 182 S HA -0.156 4.331 4.470 0.028 0.000 0.221 182 S C 2.209 176.738 174.600 -0.119 0.000 1.031 182 S CA 1.364 59.428 58.200 -0.227 0.000 0.982 182 S CB -0.321 62.749 63.200 -0.216 0.000 0.853 182 S HN 0.591 nan 8.310 nan 0.000 0.458 183 Q N 1.342 121.078 119.800 -0.107 0.000 2.050 183 Q HA -0.050 4.307 4.340 0.028 0.000 0.202 183 Q C 1.986 177.922 176.000 -0.108 0.000 0.980 183 Q CA 1.537 57.279 55.803 -0.103 0.000 0.840 183 Q CB -0.868 27.808 28.738 -0.102 0.000 0.898 183 Q HN 0.701 nan 8.270 nan 0.000 0.424 184 N N 0.433 119.074 118.700 -0.099 0.000 2.106 184 N HA -0.121 4.636 4.740 0.028 0.000 0.188 184 N C 1.796 177.256 175.510 -0.085 0.000 1.029 184 N CA 0.717 53.713 53.050 -0.090 0.000 0.848 184 N CB -0.004 38.439 38.487 -0.074 0.000 1.007 184 N HN 0.167 nan 8.380 nan 0.000 0.423 185 K N 0.888 121.236 120.400 -0.085 0.000 2.057 185 K HA -0.077 4.260 4.320 0.028 0.000 0.207 185 K C 2.185 178.754 176.600 -0.051 0.000 1.049 185 K CA 1.153 57.394 56.287 -0.076 0.000 0.931 185 K CB -0.107 32.343 32.500 -0.084 0.000 0.714 185 K HN 0.155 nan 8.250 nan 0.000 0.440 186 A N 1.405 124.217 122.820 -0.013 0.000 1.898 186 A HA -0.220 4.117 4.320 0.028 0.000 0.216 186 A C 2.049 179.679 177.584 0.077 0.000 1.181 186 A CA 1.623 53.722 52.037 0.104 0.000 0.620 186 A CB -0.416 18.641 19.000 0.096 0.000 0.819 186 A HN 0.418 nan 8.150 nan 0.000 0.442 187 E N -0.054 120.102 120.200 -0.074 0.000 2.077 187 E HA -0.109 4.258 4.350 0.028 0.000 0.193 187 E C 2.106 178.659 176.600 -0.079 0.000 0.989 187 E CA 1.007 57.308 56.400 -0.165 0.000 0.800 187 E CB -0.256 29.265 29.700 -0.298 0.000 0.746 187 E HN 0.520 nan 8.360 nan 0.000 0.452 188 A N 1.342 124.116 122.820 -0.078 0.000 1.877 188 A HA -0.096 4.241 4.320 0.028 0.000 0.216 188 A C 2.435 179.952 177.584 -0.112 0.000 1.186 188 A CA 1.855 53.847 52.037 -0.076 0.000 0.620 188 A CB -0.872 18.082 19.000 -0.075 0.000 0.822 188 A HN 0.418 nan 8.150 nan 0.000 0.443 189 A N -0.981 121.732 122.820 -0.180 0.000 1.972 189 A HA -0.197 4.140 4.320 0.028 0.000 0.219 189 A C 2.167 179.501 177.584 -0.417 0.000 1.169 189 A CA 1.831 53.638 52.037 -0.384 0.000 0.635 189 A CB -0.495 18.129 19.000 -0.627 0.000 0.810 189 A HN 0.701 nan 8.150 nan 0.000 0.446 190 Q N -0.245 119.479 119.800 -0.128 0.000 1.994 190 Q HA -0.144 4.213 4.340 0.028 0.000 0.198 190 Q C 2.002 178.027 176.000 0.043 0.000 0.976 190 Q CA 1.574 57.446 55.803 0.115 0.000 0.828 190 Q CB -0.147 28.750 28.738 0.265 0.000 0.894 190 Q HN 0.610 nan 8.270 nan 0.000 0.432 191 K N 0.261 120.678 120.400 0.028 0.000 2.103 191 K HA -0.161 4.176 4.320 0.028 0.000 0.207 191 K C 1.508 178.104 176.600 -0.007 0.000 1.048 191 K CA 1.421 57.725 56.287 0.030 0.000 0.930 191 K CB -0.021 32.496 32.500 0.028 0.000 0.716 191 K HN 0.268 nan 8.250 nan 0.000 0.444 192 D N -0.866 119.506 120.400 -0.047 0.000 2.348 192 D HA -0.020 4.637 4.640 0.028 0.000 0.216 192 D C 1.055 177.319 176.300 -0.060 0.000 0.970 192 D CA 1.005 54.970 54.000 -0.058 0.000 0.889 192 D CB 0.340 41.088 40.800 -0.086 0.000 0.912 192 D HN 0.454 nan 8.370 nan 0.000 0.524 193 G N 0.638 109.401 108.800 -0.062 0.000 2.157 193 G HA2 -0.352 3.625 3.960 0.028 0.000 0.239 193 G HA3 -0.352 3.625 3.960 0.028 0.000 0.239 193 G C 1.211 176.058 174.900 -0.088 0.000 0.982 193 G CA 0.153 45.227 45.100 -0.043 0.000 0.650 193 G HN 0.323 nan 8.290 nan 0.000 0.527 194 R N -0.872 119.507 120.500 -0.203 0.000 2.237 194 R HA 0.093 4.450 4.340 0.028 0.000 0.219 194 R C 1.664 177.802 176.300 -0.271 0.000 1.080 194 R CA 1.158 57.099 56.100 -0.265 0.000 0.995 194 R CB -0.269 29.816 30.300 -0.360 0.000 0.875 194 R HN 0.436 nan 8.270 nan 0.000 0.462 195 F N 0.756 120.682 119.950 -0.041 0.000 2.710 195 F HA 0.059 4.601 4.527 0.024 0.000 0.298 195 F C 2.190 177.926 175.800 -0.107 0.000 1.137 195 F CA 0.291 58.251 58.000 -0.067 0.000 1.444 195 F CB -0.229 38.749 39.000 -0.037 0.000 1.111 195 F HN -0.123 nan 8.300 nan 0.000 0.580 196 K N 0.578 121.006 120.400 0.047 0.000 2.097 196 K HA -0.175 4.162 4.320 0.028 0.000 0.206 196 K C 1.477 178.025 176.600 -0.088 0.000 1.049 196 K CA 1.773 58.059 56.287 -0.002 0.000 0.933 196 K CB -0.077 32.423 32.500 0.001 0.000 0.717 196 K HN 0.068 nan 8.250 nan 0.000 0.442 197 D N 0.842 121.149 120.400 -0.156 0.000 2.084 197 D HA -0.205 4.452 4.640 0.028 0.000 0.194 197 D C 1.908 177.784 176.300 -0.705 0.000 0.990 197 D CA 1.704 55.528 54.000 -0.294 0.000 0.826 197 D CB -0.250 40.440 40.800 -0.182 0.000 0.971 197 D HN 0.552 nan 8.370 nan 0.000 0.453 198 E N 0.794 120.411 120.200 -0.971 0.000 2.072 198 E HA -0.120 4.247 4.350 0.028 0.000 0.191 198 E C 0.956 177.360 176.600 -0.325 0.000 0.985 198 E CA 0.406 56.240 56.400 -0.944 0.000 0.801 198 E CB -0.208 29.140 29.700 -0.586 0.000 0.750 198 E HN 0.237 nan 8.360 nan 0.000 0.452 199 I N 2.416 122.883 120.570 -0.173 0.000 2.648 199 I HA 0.001 4.188 4.170 0.028 0.000 0.284 199 I C -0.066 176.028 176.117 -0.038 0.000 1.153 199 I CA -0.241 61.022 61.300 -0.062 0.000 1.426 199 I CB 1.372 39.367 38.000 -0.008 0.000 1.381 199 I HN 0.015 nan 8.210 nan 0.000 0.571 200 V N 8.983 128.901 119.914 0.006 0.000 2.417 200 V HA 0.454 4.591 4.120 0.028 0.000 0.291 200 V C -2.212 173.928 176.094 0.078 0.000 1.024 200 V CA -2.074 60.246 62.300 0.033 0.000 0.861 200 V CB 1.776 33.622 31.823 0.038 0.000 0.985 200 V HN 0.527 nan 8.190 nan 0.000 0.436 201 P HA 0.157 nan 4.420 nan 0.000 0.267 201 P C -1.323 176.071 177.300 0.157 0.000 1.200 201 P CA 0.255 63.418 63.100 0.104 0.000 0.772 201 P CB 0.192 31.924 31.700 0.053 0.000 0.855 202 F N 3.123 123.110 119.950 0.063 0.000 2.482 202 F HA 0.421 4.957 4.527 0.016 0.000 0.331 202 F C -0.570 175.273 175.800 0.072 0.000 1.115 202 F CA -1.095 56.933 58.000 0.046 0.000 0.955 202 F CB 0.865 39.885 39.000 0.032 0.000 1.136 202 F HN 0.066 nan 8.300 nan 0.000 0.452 203 I N 7.539 127.664 120.570 -0.742 0.000 2.291 203 I HA 0.142 4.328 4.170 0.028 0.000 0.292 203 I C -0.222 175.561 176.117 -0.557 0.000 1.064 203 I CA -0.547 60.470 61.300 -0.470 0.000 1.269 203 I CB 0.616 38.412 38.000 -0.340 0.000 1.418 203 I HN 0.238 nan 8.210 nan 0.000 0.485 204 V N 7.915 127.775 119.914 -0.089 0.000 2.390 204 V HA 0.030 4.167 4.120 0.028 0.000 0.260 204 V C 0.914 177.011 176.094 0.004 0.000 1.043 204 V CA -0.613 61.751 62.300 0.107 0.000 1.047 204 V CB -0.445 31.525 31.823 0.245 0.000 1.066 204 V HN 0.505 nan 8.190 nan 0.000 0.481 205 K N 4.793 125.175 120.400 -0.031 0.000 2.395 205 K HA 0.201 4.538 4.320 0.028 0.000 0.283 205 K C 0.660 177.264 176.600 0.007 0.000 1.068 205 K CA 0.258 56.528 56.287 -0.029 0.000 1.039 205 K CB 0.794 33.273 32.500 -0.035 0.000 0.924 205 K HN 0.765 nan 8.250 nan 0.000 0.468 206 G N 2.215 111.016 108.800 0.001 0.000 2.736 206 G HA2 0.313 4.290 3.960 0.028 0.000 0.229 206 G HA3 0.313 4.290 3.960 0.028 0.000 0.229 206 G C 0.684 175.585 174.900 0.001 0.000 1.380 206 G CA -0.329 44.775 45.100 0.008 0.000 1.040 206 G HN 0.500 nan 8.290 nan 0.000 0.568 207 R N -1.029 119.472 120.500 0.001 0.000 2.493 207 R HA 0.213 4.570 4.340 0.028 0.000 0.177 207 R C 0.546 176.844 176.300 -0.003 0.000 0.861 207 R CA 0.131 56.231 56.100 -0.001 0.000 1.083 207 R CB 0.106 30.406 30.300 0.001 0.000 1.328 207 R HN 0.332 nan 8.270 nan 0.000 0.615 208 K N 1.931 122.329 120.400 -0.002 0.000 2.997 208 K HA 0.366 4.703 4.320 0.028 0.000 0.249 208 K C -0.472 176.126 176.600 -0.004 0.000 1.284 208 K CA 0.307 56.592 56.287 -0.004 0.000 1.245 208 K CB 0.742 33.240 32.500 -0.004 0.000 1.670 208 K HN 0.547 nan 8.250 nan 0.000 0.385 209 G N 1.681 110.478 108.800 -0.006 0.000 3.187 209 G HA2 -0.123 3.854 3.960 0.028 0.000 0.682 209 G HA3 -0.123 3.854 3.960 0.028 0.000 0.682 209 G C -1.241 173.655 174.900 -0.007 0.000 1.266 209 G CA -1.126 43.969 45.100 -0.007 0.000 0.902 209 G HN 0.219 nan 8.290 nan 0.000 0.589 210 D N 0.411 120.803 120.400 -0.013 0.000 2.344 210 D HA 0.632 5.289 4.640 0.028 0.000 0.244 210 D C 0.714 177.008 176.300 -0.010 0.000 1.134 210 D CA 0.357 54.346 54.000 -0.017 0.000 0.930 210 D CB 1.542 42.320 40.800 -0.036 0.000 1.175 210 D HN 0.475 nan 8.370 nan 0.000 0.437 211 I N 0.526 121.095 120.570 -0.001 0.000 2.512 211 I HA 0.095 4.281 4.170 0.028 0.000 0.287 211 I C -0.227 175.906 176.117 0.027 0.000 1.069 211 I CA -0.526 60.782 61.300 0.015 0.000 1.056 211 I CB 2.148 40.165 38.000 0.029 0.000 1.229 211 I HN -0.024 nan 8.210 nan 0.000 0.429 212 T N 5.667 120.233 114.554 0.021 0.000 2.729 212 T HA 0.362 4.729 4.350 0.028 0.000 0.296 212 T C -0.090 174.654 174.700 0.073 0.000 0.928 212 T CA -0.302 61.821 62.100 0.038 0.000 1.045 212 T CB 0.817 69.694 68.868 0.014 0.000 0.902 212 T HN 0.183 nan 8.240 nan 0.000 0.500 213 V N 5.131 125.136 119.914 0.152 0.000 2.347 213 V HA 0.380 4.517 4.120 0.028 0.000 0.280 213 V C 0.329 176.526 176.094 0.171 0.000 1.021 213 V CA -0.631 61.755 62.300 0.144 0.000 0.847 213 V CB 1.292 33.202 31.823 0.145 0.000 0.990 213 V HN 1.014 nan 8.190 nan 0.000 0.444 214 D N 2.922 123.379 120.400 0.094 0.000 2.523 214 D HA 0.245 4.902 4.640 0.028 0.000 0.269 214 D C 0.077 176.411 176.300 0.057 0.000 1.374 214 D CA 0.169 54.219 54.000 0.083 0.000 0.820 214 D CB 0.743 41.583 40.800 0.067 0.000 1.211 214 D HN 0.524 nan 8.370 nan 0.000 0.502 215 A N 0.489 123.333 122.820 0.040 0.000 2.318 215 A HA 0.458 4.795 4.320 0.028 0.000 0.317 215 A C -0.452 177.135 177.584 0.005 0.000 1.159 215 A CA -0.685 51.375 52.037 0.038 0.000 0.799 215 A CB 0.905 19.934 19.000 0.049 0.000 1.194 215 A HN 0.028 nan 8.150 nan 0.000 0.479 216 D N 2.688 123.076 120.400 -0.021 0.000 2.426 216 D HA 0.001 4.658 4.640 0.028 0.000 0.261 216 D C 1.026 177.332 176.300 0.010 0.000 1.245 216 D CA 0.675 54.645 54.000 -0.050 0.000 0.917 216 D CB 0.872 41.579 40.800 -0.156 0.000 1.123 216 D HN 0.797 nan 8.370 nan 0.000 0.508 217 E N 1.850 122.053 120.200 0.005 0.000 2.442 217 E HA -0.170 4.197 4.350 0.028 0.000 0.195 217 E C 1.300 177.969 176.600 0.115 0.000 1.030 217 E CA 0.172 56.592 56.400 0.033 0.000 0.869 217 E CB -0.064 29.614 29.700 -0.036 0.000 0.857 217 E HN 0.490 nan 8.360 nan 0.000 0.505 218 Y N 1.840 122.129 120.300 -0.017 0.000 2.519 218 Y HA 0.234 4.801 4.550 0.028 0.000 0.287 218 Y C 0.533 176.444 175.900 0.018 0.000 1.128 218 Y CA -0.592 57.509 58.100 0.003 0.000 1.282 218 Y CB 0.279 38.736 38.460 -0.004 0.000 1.027 218 Y HN -0.112 nan 8.280 nan 0.000 0.551 219 I N 3.849 124.433 120.570 0.023 0.000 2.752 219 I HA -0.091 4.096 4.170 0.028 0.000 0.286 219 I C 0.231 176.326 176.117 -0.037 0.000 1.180 219 I CA 0.608 61.868 61.300 -0.067 0.000 1.404 219 I CB 0.090 38.066 38.000 -0.040 0.000 1.389 219 I HN 0.039 nan 8.210 nan 0.000 0.549 220 R N 5.462 125.884 120.500 -0.131 0.000 2.390 220 R HA 0.316 4.673 4.340 0.028 0.000 0.291 220 R C -0.700 175.567 176.300 -0.055 0.000 1.070 220 R CA -0.705 55.374 56.100 -0.036 0.000 1.014 220 R CB 0.630 30.869 30.300 -0.103 0.000 1.007 220 R HN 0.467 nan 8.270 nan 0.000 0.466 221 H N -0.183 118.860 119.070 -0.046 0.000 2.467 221 H HA 0.246 4.819 4.556 0.027 0.000 0.326 221 H C 0.960 176.271 175.328 -0.028 0.000 1.094 221 H CA 0.346 56.377 56.048 -0.028 0.000 1.253 221 H CB 1.715 31.466 29.762 -0.018 0.000 1.439 221 H HN 0.927 nan 8.280 nan 0.000 0.479 222 G N 1.944 110.764 108.800 0.034 0.000 2.246 222 G HA2 -0.167 3.810 3.960 0.028 0.000 0.273 222 G HA3 -0.167 3.810 3.960 0.028 0.000 0.273 222 G C 0.352 175.251 174.900 -0.002 0.000 1.055 222 G CA -0.015 45.094 45.100 0.016 0.000 0.851 222 G HN 0.915 nan 8.290 nan 0.000 0.500 223 A N 0.449 123.254 122.820 -0.024 0.000 2.524 223 A HA 0.617 4.954 4.320 0.028 0.000 0.250 223 A C 1.088 178.659 177.584 -0.020 0.000 1.078 223 A CA 1.239 53.258 52.037 -0.029 0.000 0.761 223 A CB 0.159 19.129 19.000 -0.050 0.000 1.012 223 A HN 1.926 nan 8.150 nan 0.000 0.500 224 T N 0.843 115.389 114.554 -0.013 0.000 2.902 224 T HA 0.434 4.801 4.350 0.028 0.000 0.283 224 T C 0.858 175.556 174.700 -0.004 0.000 1.009 224 T CA -0.615 61.480 62.100 -0.007 0.000 1.051 224 T CB 1.095 69.961 68.868 -0.003 0.000 0.999 224 T HN 0.511 nan 8.240 nan 0.000 0.474 225 L N 1.111 122.334 121.223 0.000 0.000 2.141 225 L HA 0.065 4.422 4.340 0.028 0.000 0.209 225 L C 1.748 178.623 176.870 0.008 0.000 1.094 225 L CA 1.853 56.697 54.840 0.007 0.000 0.763 225 L CB -0.854 41.211 42.059 0.010 0.000 0.908 225 L HN 0.733 nan 8.230 nan 0.000 0.437 226 D N -1.190 119.212 120.400 0.005 0.000 2.178 226 D HA -0.134 4.523 4.640 0.028 0.000 0.202 226 D C 2.358 178.660 176.300 0.004 0.000 0.974 226 D CA 1.385 55.388 54.000 0.005 0.000 0.841 226 D CB -0.045 40.757 40.800 0.003 0.000 0.953 226 D HN 0.531 nan 8.370 nan 0.000 0.478 227 S N -0.998 114.703 115.700 0.002 0.000 2.528 227 S HA 0.013 4.500 4.470 0.028 0.000 0.219 227 S C 1.735 176.336 174.600 0.002 0.000 0.985 227 S CA 0.072 58.272 58.200 -0.000 0.000 0.914 227 S CB 0.072 63.270 63.200 -0.004 0.000 0.776 227 S HN -0.014 nan 8.310 nan 0.000 0.526 228 M N 1.928 121.532 119.600 0.006 0.000 2.334 228 M HA 0.445 4.942 4.480 0.028 0.000 0.266 228 M C 2.062 178.372 176.300 0.017 0.000 1.082 228 M CA 0.985 56.294 55.300 0.014 0.000 1.141 228 M CB -0.589 32.024 32.600 0.021 0.000 1.380 228 M HN 0.449 nan 8.290 nan 0.000 0.440 229 A N -0.972 121.857 122.820 0.014 0.000 2.072 229 A HA -0.030 4.307 4.320 0.028 0.000 0.216 229 A C 2.057 179.646 177.584 0.009 0.000 1.156 229 A CA 1.040 53.086 52.037 0.014 0.000 0.701 229 A CB -0.353 18.655 19.000 0.013 0.000 0.816 229 A HN 0.460 nan 8.150 nan 0.000 0.458 230 K N -0.518 119.885 120.400 0.005 0.000 2.314 230 K HA 0.223 4.559 4.320 0.028 0.000 0.198 230 K C -0.200 176.399 176.600 -0.002 0.000 1.045 230 K CA -0.132 56.156 56.287 0.002 0.000 0.988 230 K CB -0.119 32.381 32.500 0.000 0.000 0.783 230 K HN 0.401 nan 8.250 nan 0.000 0.484 231 L N 2.293 123.515 121.223 -0.002 0.000 2.490 231 L HA 0.018 4.375 4.340 0.028 0.000 0.274 231 L C 0.369 177.232 176.870 -0.013 0.000 1.201 231 L CA -0.030 54.804 54.840 -0.009 0.000 0.869 231 L CB 0.172 42.226 42.059 -0.007 0.000 1.123 231 L HN 0.016 nan 8.230 nan 0.000 0.484 232 R N 3.147 123.633 120.500 -0.024 0.000 2.582 232 R HA 0.253 4.610 4.340 0.028 0.000 0.271 232 R C -2.201 174.071 176.300 -0.047 0.000 1.078 232 R CA -1.412 54.670 56.100 -0.029 0.000 1.127 232 R CB 0.122 30.402 30.300 -0.033 0.000 1.038 232 R HN 0.352 nan 8.270 nan 0.000 0.500 233 P HA -0.026 nan 4.420 nan 0.000 0.264 233 P C -0.441 176.775 177.300 -0.141 0.000 1.193 233 P CA 0.303 63.373 63.100 -0.050 0.000 0.763 233 P CB 1.037 32.730 31.700 -0.011 0.000 0.810 234 A N 2.339 124.986 122.820 -0.288 0.000 2.016 234 A HA -0.035 4.302 4.320 0.028 0.000 0.217 234 A C 1.020 178.123 177.584 -0.802 0.000 1.162 234 A CA 1.306 52.955 52.037 -0.647 0.000 0.662 234 A CB -0.825 17.559 19.000 -1.027 0.000 0.812 234 A HN 0.497 nan 8.150 nan 0.000 0.450 235 F N -0.948 118.965 119.950 -0.062 0.000 2.534 235 F HA 0.251 4.794 4.527 0.027 0.000 0.274 235 F C 0.514 176.279 175.800 -0.058 0.000 0.917 235 F CA -0.270 57.687 58.000 -0.072 0.000 1.145 235 F CB -0.439 38.501 39.000 -0.100 0.000 1.145 235 F HN 0.032 nan 8.300 nan 0.000 0.746 236 D N 0.673 121.159 120.400 0.142 0.000 2.339 236 D HA 0.189 4.846 4.640 0.028 0.000 0.241 236 D C 0.514 176.825 176.300 0.018 0.000 1.183 236 D CA 0.007 54.034 54.000 0.046 0.000 0.859 236 D CB 0.987 41.793 40.800 0.009 0.000 1.067 236 D HN -0.165 nan 8.370 nan 0.000 0.484 237 K N 2.057 122.460 120.400 0.006 0.000 2.574 237 K HA -0.048 4.289 4.320 0.028 0.000 0.193 237 K C 0.498 177.096 176.600 -0.004 0.000 1.035 237 K CA 0.549 56.832 56.287 -0.006 0.000 0.982 237 K CB -0.047 32.450 32.500 -0.007 0.000 0.795 237 K HN 0.652 nan 8.250 nan 0.000 0.491 238 E N -1.506 118.693 120.200 -0.001 0.000 2.995 238 E HA 0.249 4.616 4.350 0.028 0.000 0.203 238 E C 0.475 177.074 176.600 -0.001 0.000 0.980 238 E CA -0.486 55.913 56.400 -0.002 0.000 1.172 238 E CB 0.489 30.187 29.700 -0.003 0.000 1.088 238 E HN 0.063 nan 8.360 nan 0.000 0.463 239 G N -0.106 108.696 108.800 0.004 0.000 2.736 239 G HA2 0.262 4.238 3.960 0.028 0.000 0.229 239 G HA3 0.262 4.238 3.960 0.028 0.000 0.229 239 G C 0.187 175.096 174.900 0.015 0.000 1.380 239 G CA 0.103 45.208 45.100 0.007 0.000 1.040 239 G HN 0.061 nan 8.290 nan 0.000 0.568 240 T N -1.596 112.972 114.554 0.024 0.000 2.966 240 T HA 0.252 4.619 4.350 0.028 0.000 0.254 240 T C 0.359 175.093 174.700 0.057 0.000 0.961 240 T CA 0.004 62.122 62.100 0.030 0.000 0.915 240 T CB 0.125 69.004 68.868 0.018 0.000 1.186 240 T HN 0.171 nan 8.240 nan 0.000 0.505 241 V N 3.400 123.368 119.914 0.090 0.000 2.607 241 V HA 0.617 4.754 4.120 0.028 0.000 0.289 241 V C 0.649 176.856 176.094 0.188 0.000 1.053 241 V CA -0.198 62.203 62.300 0.168 0.000 0.996 241 V CB 1.259 33.200 31.823 0.197 0.000 0.995 241 V HN 0.639 nan 8.190 nan 0.000 0.476 242 T N 0.978 115.637 114.554 0.174 0.000 2.804 242 T HA 0.663 5.030 4.350 0.028 0.000 0.290 242 T C 0.731 175.479 174.700 0.080 0.000 1.099 242 T CA -0.024 62.114 62.100 0.063 0.000 1.011 242 T CB 1.872 70.762 68.868 0.037 0.000 1.291 242 T HN 0.661 nan 8.240 nan 0.000 0.523 243 A N -0.159 122.660 122.820 -0.002 0.000 2.119 243 A HA 0.361 4.698 4.320 0.028 0.000 0.216 243 A C 2.158 179.776 177.584 0.057 0.000 1.152 243 A CA 1.472 53.521 52.037 0.020 0.000 0.708 243 A CB -1.378 17.608 19.000 -0.023 0.000 0.805 243 A HN 1.112 nan 8.150 nan 0.000 0.460 244 G N 1.226 110.054 108.800 0.047 0.000 2.394 244 G HA2 -0.210 3.767 3.960 0.028 0.000 0.214 244 G HA3 -0.210 3.767 3.960 0.028 0.000 0.214 244 G C 1.135 176.081 174.900 0.077 0.000 1.176 244 G CA 1.087 46.214 45.100 0.044 0.000 0.786 244 G HN 0.755 nan 8.290 nan 0.000 0.533 245 N N 0.373 119.141 118.700 0.113 0.000 2.280 245 N HA 0.436 5.193 4.740 0.028 0.000 0.192 245 N C 0.567 176.183 175.510 0.176 0.000 1.109 245 N CA 0.421 53.560 53.050 0.149 0.000 0.855 245 N CB 0.313 38.889 38.487 0.148 0.000 0.974 245 N HN 0.368 nan 8.380 nan 0.000 0.482 246 A N -0.410 122.514 122.820 0.174 0.000 2.269 246 A HA 0.639 4.976 4.320 0.028 0.000 0.319 246 A C 0.449 178.023 177.584 -0.017 0.000 1.110 246 A CA -0.619 51.459 52.037 0.070 0.000 0.847 246 A CB 0.804 19.953 19.000 0.249 0.000 1.161 246 A HN 0.198 nan 8.150 nan 0.000 0.497 247 S N -0.965 114.612 115.700 -0.205 0.000 2.617 247 S HA 0.510 4.996 4.470 0.028 0.000 0.255 247 S C 0.765 175.384 174.600 0.033 0.000 1.318 247 S CA 0.272 58.434 58.200 -0.064 0.000 0.978 247 S CB 0.373 63.450 63.200 -0.205 0.000 0.961 247 S HN 1.251 nan 8.310 nan 0.000 0.582 248 G N -0.373 108.444 108.800 0.029 0.000 2.887 248 G HA2 0.614 4.591 3.960 0.028 0.000 0.277 248 G HA3 0.614 4.591 3.960 0.028 0.000 0.277 248 G C -1.465 173.329 174.900 -0.177 0.000 1.346 248 G CA -0.859 44.167 45.100 -0.123 0.000 1.058 248 G HN 0.671 nan 8.290 nan 0.000 0.535 249 L N 0.820 121.893 121.223 -0.250 0.000 2.272 249 L HA 0.471 4.828 4.340 0.028 0.000 0.289 249 L C -0.551 176.247 176.870 -0.119 0.000 1.032 249 L CA -0.581 54.129 54.840 -0.217 0.000 0.810 249 L CB 1.237 42.971 42.059 -0.541 0.000 1.205 249 L HN 0.465 nan 8.230 nan 0.000 0.422 250 N N 1.026 119.686 118.700 -0.067 0.000 2.732 250 N HA 0.502 5.258 4.740 0.028 0.000 0.259 250 N C -1.802 173.714 175.510 0.009 0.000 1.402 250 N CA -0.947 52.065 53.050 -0.063 0.000 0.829 250 N CB 1.867 40.242 38.487 -0.188 0.000 1.495 250 N HN 0.390 nan 8.380 nan 0.000 0.511 251 D N -0.416 120.014 120.400 0.050 0.000 2.252 251 D HA 0.764 5.421 4.640 0.028 0.000 0.245 251 D C -0.036 176.329 176.300 0.108 0.000 1.009 251 D CA -0.314 53.744 54.000 0.097 0.000 0.870 251 D CB 1.864 42.795 40.800 0.217 0.000 1.251 251 D HN 0.653 nan 8.370 nan 0.000 0.460 252 G N -0.966 107.812 108.800 -0.036 0.000 2.328 252 G HA2 0.617 4.594 3.960 0.028 0.000 0.295 252 G HA3 0.617 4.594 3.960 0.028 0.000 0.295 252 G C -1.964 172.828 174.900 -0.180 0.000 1.413 252 G CA -0.242 44.797 45.100 -0.101 0.000 0.817 252 G HN 0.629 nan 8.290 nan 0.000 0.546 253 A N -1.192 121.516 122.820 -0.187 0.000 2.566 253 A HA 1.166 5.503 4.320 0.028 0.000 0.292 253 A C -0.285 177.240 177.584 -0.098 0.000 1.112 253 A CA 0.171 52.117 52.037 -0.153 0.000 0.707 253 A CB 1.620 20.506 19.000 -0.191 0.000 1.302 253 A HN 2.657 nan 8.150 nan 0.000 0.409 254 A N -0.708 122.067 122.820 -0.075 0.000 2.594 254 A HA 0.983 5.319 4.320 0.028 0.000 0.296 254 A C -0.646 176.915 177.584 -0.038 0.000 1.061 254 A CA 0.158 52.171 52.037 -0.040 0.000 0.689 254 A CB 0.862 19.849 19.000 -0.022 0.000 1.280 254 A HN 2.709 nan 8.150 nan 0.000 0.406 255 A N -0.183 122.628 122.820 -0.014 0.000 2.612 255 A HA 1.030 5.367 4.320 0.028 0.000 0.293 255 A C -0.543 177.045 177.584 0.006 0.000 1.075 255 A CA 0.042 52.066 52.037 -0.022 0.000 0.680 255 A CB 0.982 19.961 19.000 -0.036 0.000 1.279 255 A HN 2.654 nan 8.150 nan 0.000 0.411 256 A N 0.086 122.899 122.820 -0.012 0.000 2.413 256 A HA 0.781 5.118 4.320 0.028 0.000 0.307 256 A C -1.266 176.309 177.584 -0.015 0.000 1.087 256 A CA -0.444 51.593 52.037 -0.001 0.000 0.750 256 A CB 1.329 20.323 19.000 -0.009 0.000 1.296 256 A HN 1.732 nan 8.150 nan 0.000 0.423 257 L N 2.812 124.031 121.223 -0.007 0.000 2.276 257 L HA 0.499 4.855 4.340 0.028 0.000 0.286 257 L C -1.359 175.502 176.870 -0.015 0.000 1.024 257 L CA -0.705 54.128 54.840 -0.012 0.000 0.826 257 L CB 0.571 42.630 42.059 -0.001 0.000 1.211 257 L HN 0.534 nan 8.230 nan 0.000 0.422 258 L N 6.367 127.578 121.223 -0.021 0.000 2.343 258 L HA 0.648 5.005 4.340 0.028 0.000 0.275 258 L C 0.116 176.980 176.870 -0.010 0.000 1.056 258 L CA -0.259 54.570 54.840 -0.018 0.000 0.804 258 L CB 1.249 43.293 42.059 -0.026 0.000 1.203 258 L HN 0.834 nan 8.230 nan 0.000 0.440 259 M N -0.053 119.543 119.600 -0.005 0.000 3.084 259 M HA 0.522 5.019 4.480 0.028 0.000 0.273 259 M C -0.380 175.922 176.300 0.003 0.000 1.242 259 M CA -0.810 54.490 55.300 0.000 0.000 0.819 259 M CB 1.962 34.562 32.600 0.001 0.000 1.625 259 M HN 0.394 nan 8.290 nan 0.000 0.493 260 S N -0.524 115.180 115.700 0.007 0.000 2.603 260 S HA 0.188 4.674 4.470 0.028 0.000 0.268 260 S C 0.623 175.229 174.600 0.009 0.000 1.317 260 S CA 0.296 58.501 58.200 0.010 0.000 1.012 260 S CB 1.326 64.533 63.200 0.011 0.000 0.926 260 S HN 0.945 nan 8.310 nan 0.000 0.539 261 E N 1.534 121.742 120.200 0.012 0.000 2.110 261 E HA -0.157 4.210 4.350 0.028 0.000 0.193 261 E C 2.091 178.698 176.600 0.011 0.000 0.988 261 E CA 1.202 57.609 56.400 0.012 0.000 0.804 261 E CB -0.522 29.188 29.700 0.017 0.000 0.745 261 E HN 0.859 nan 8.360 nan 0.000 0.458 262 A N 0.893 123.720 122.820 0.011 0.000 1.898 262 A HA -0.223 4.114 4.320 0.028 0.000 0.216 262 A C 2.010 179.599 177.584 0.008 0.000 1.181 262 A CA 1.708 53.751 52.037 0.010 0.000 0.620 262 A CB -0.518 18.489 19.000 0.011 0.000 0.819 262 A HN 0.356 nan 8.150 nan 0.000 0.442 263 E N 0.039 120.244 120.200 0.008 0.000 2.072 263 E HA -0.056 4.311 4.350 0.028 0.000 0.191 263 E C 2.048 178.651 176.600 0.005 0.000 0.985 263 E CA 1.351 57.755 56.400 0.007 0.000 0.801 263 E CB -0.358 29.346 29.700 0.007 0.000 0.750 263 E HN 0.483 nan 8.360 nan 0.000 0.452 264 A N 0.226 123.049 122.820 0.005 0.000 1.873 264 A HA -0.255 4.081 4.320 0.028 0.000 0.218 264 A C 2.452 180.038 177.584 0.004 0.000 1.193 264 A CA 2.119 54.158 52.037 0.003 0.000 0.629 264 A CB -1.240 17.761 19.000 0.001 0.000 0.826 264 A HN 0.349 nan 8.150 nan 0.000 0.447 265 S N -0.994 114.709 115.700 0.005 0.000 2.383 265 S HA -0.190 4.296 4.470 0.028 0.000 0.229 265 S C 2.173 176.776 174.600 0.005 0.000 1.030 265 S CA 1.512 59.715 58.200 0.005 0.000 1.002 265 S CB -0.353 62.851 63.200 0.007 0.000 0.829 265 S HN 0.596 nan 8.310 nan 0.000 0.467 266 R N 0.172 120.675 120.500 0.006 0.000 2.096 266 R HA 0.039 4.396 4.340 0.028 0.000 0.235 266 R C 2.280 178.583 176.300 0.005 0.000 1.127 266 R CA 1.389 57.493 56.100 0.006 0.000 0.968 266 R CB -0.184 30.120 30.300 0.006 0.000 0.861 266 R HN 0.351 nan 8.270 nan 0.000 0.440 267 R N -0.600 119.903 120.500 0.005 0.000 2.313 267 R HA 0.073 4.430 4.340 0.028 0.000 0.199 267 R C 0.961 177.264 176.300 0.005 0.000 0.958 267 R CA 0.524 56.627 56.100 0.005 0.000 1.047 267 R CB 0.453 30.756 30.300 0.005 0.000 0.955 267 R HN 0.388 nan 8.270 nan 0.000 0.481 268 G N 1.533 110.336 108.800 0.004 0.000 2.153 268 G HA2 -0.288 3.688 3.960 0.028 0.000 0.252 268 G HA3 -0.288 3.688 3.960 0.028 0.000 0.252 268 G C 0.163 175.065 174.900 0.003 0.000 0.994 268 G CA -0.015 45.087 45.100 0.004 0.000 0.698 268 G HN 0.261 nan 8.290 nan 0.000 0.521 269 I N 0.377 120.948 120.570 0.002 0.000 2.474 269 I HA 0.264 4.450 4.170 0.028 0.000 0.287 269 I C 0.520 176.635 176.117 -0.003 0.000 1.048 269 I CA -0.436 60.864 61.300 0.000 0.000 1.383 269 I CB 1.309 39.308 38.000 -0.001 0.000 1.412 269 I HN -0.065 nan 8.210 nan 0.000 0.531 270 Q N 7.615 127.411 119.800 -0.007 0.000 2.398 270 Q HA 0.409 4.766 4.340 0.028 0.000 0.251 270 Q C -2.382 173.603 176.000 -0.024 0.000 0.999 270 Q CA -1.870 53.926 55.803 -0.012 0.000 0.874 270 Q CB 1.384 30.115 28.738 -0.011 0.000 1.215 270 Q HN 0.309 nan 8.270 nan 0.000 0.470 271 P HA 0.119 nan 4.420 nan 0.000 0.277 271 P C 0.675 177.935 177.300 -0.065 0.000 1.240 271 P CA -0.622 62.454 63.100 -0.040 0.000 0.798 271 P CB 0.915 32.600 31.700 -0.024 0.000 0.979 272 L N 0.455 121.615 121.223 -0.105 0.000 2.131 272 L HA 0.136 4.493 4.340 0.028 0.000 0.210 272 L C 1.320 178.132 176.870 -0.096 0.000 1.092 272 L CA 1.626 56.370 54.840 -0.160 0.000 0.759 272 L CB -1.619 40.288 42.059 -0.254 0.000 0.903 272 L HN 0.716 nan 8.230 nan 0.000 0.435 273 G N -1.709 107.060 108.800 -0.052 0.000 2.368 273 G HA2 0.375 4.352 3.960 0.028 0.000 0.293 273 G HA3 0.375 4.352 3.960 0.028 0.000 0.293 273 G C -1.326 173.580 174.900 0.010 0.000 1.467 273 G CA -0.921 44.172 45.100 -0.011 0.000 0.804 273 G HN -0.042 nan 8.290 nan 0.000 0.535 274 R N 0.519 121.043 120.500 0.039 0.000 2.295 274 R HA 0.568 4.925 4.340 0.028 0.000 0.324 274 R C -0.187 176.146 176.300 0.056 0.000 0.968 274 R CA -0.819 55.308 56.100 0.045 0.000 0.837 274 R CB 0.721 31.056 30.300 0.058 0.000 1.133 274 R HN 0.403 nan 8.270 nan 0.000 0.450 275 I N 7.198 127.791 120.570 0.039 0.000 2.372 275 I HA -0.039 4.148 4.170 0.028 0.000 0.298 275 I C 1.689 177.823 176.117 0.029 0.000 1.137 275 I CA -0.221 61.102 61.300 0.038 0.000 1.314 275 I CB 0.929 38.948 38.000 0.031 0.000 1.444 275 I HN 0.635 nan 8.210 nan 0.000 0.541 276 V N 2.700 122.609 119.914 -0.008 0.000 2.488 276 V HA 0.031 4.168 4.120 0.028 0.000 0.246 276 V C 0.895 176.921 176.094 -0.114 0.000 1.046 276 V CA 1.233 63.487 62.300 -0.078 0.000 1.053 276 V CB -0.272 31.453 31.823 -0.162 0.000 0.679 276 V HN 0.744 nan 8.190 nan 0.000 0.458 277 S N -0.556 115.078 115.700 -0.109 0.000 2.615 277 S HA 0.674 5.161 4.470 0.028 0.000 0.269 277 S C -1.225 173.446 174.600 0.118 0.000 1.161 277 S CA -0.344 57.830 58.200 -0.044 0.000 0.817 277 S CB 1.976 65.058 63.200 -0.198 0.000 1.131 277 S HN 1.186 nan 8.310 nan 0.000 0.467 278 W N 0.319 121.578 121.300 -0.067 0.000 3.038 278 W HA 0.879 5.559 4.660 0.035 0.000 0.347 278 W C -1.445 175.060 176.519 -0.023 0.000 1.219 278 W CA -0.994 56.331 57.345 -0.034 0.000 1.142 278 W CB 1.024 30.476 29.460 -0.013 0.000 1.484 278 W HN 1.368 nan 8.180 nan 0.000 0.586 279 A N 0.946 123.667 122.820 -0.164 0.000 2.612 279 A HA 0.673 5.009 4.320 0.028 0.000 0.293 279 A C -1.566 175.967 177.584 -0.084 0.000 1.075 279 A CA -0.459 51.280 52.037 -0.496 0.000 0.680 279 A CB 1.674 20.517 19.000 -0.262 0.000 1.279 279 A HN 0.745 nan 8.150 nan 0.000 0.411 280 T N 0.139 114.595 114.554 -0.163 0.000 2.912 280 T HA 0.690 5.057 4.350 0.028 0.000 0.299 280 T C -1.391 173.313 174.700 0.007 0.000 1.052 280 T CA -0.250 61.901 62.100 0.086 0.000 0.996 280 T CB 1.185 70.234 68.868 0.302 0.000 1.070 280 T HN 1.276 nan 8.240 nan 0.000 0.465 281 V N 1.998 121.935 119.914 0.038 0.000 3.188 281 V HA 0.894 5.031 4.120 0.028 0.000 0.305 281 V C 0.507 176.624 176.094 0.038 0.000 1.232 281 V CA -0.904 61.407 62.300 0.017 0.000 1.043 281 V CB 2.283 34.106 31.823 -0.001 0.000 1.068 281 V HN 1.084 nan 8.190 nan 0.000 0.439 282 G N 0.187 109.003 108.800 0.026 0.000 2.432 282 G HA2 0.842 4.819 3.960 0.028 0.000 0.331 282 G HA3 0.842 4.819 3.960 0.028 0.000 0.331 282 G C -0.932 173.982 174.900 0.024 0.000 1.170 282 G CA -0.393 44.725 45.100 0.030 0.000 0.943 282 G HN 1.352 nan 8.290 nan 0.000 0.483 283 V N -1.988 117.944 119.914 0.030 0.000 3.206 283 V HA 0.582 4.719 4.120 0.028 0.000 0.305 283 V C -0.756 175.355 176.094 0.029 0.000 1.257 283 V CA -1.322 60.996 62.300 0.031 0.000 1.057 283 V CB 1.811 33.662 31.823 0.047 0.000 1.075 283 V HN 0.624 nan 8.190 nan 0.000 0.443 284 D N 1.917 122.335 120.400 0.031 0.000 2.487 284 D HA 0.202 4.858 4.640 0.028 0.000 0.243 284 D C -1.675 174.671 176.300 0.076 0.000 1.154 284 D CA -0.921 53.103 54.000 0.039 0.000 0.876 284 D CB 2.028 42.850 40.800 0.037 0.000 1.161 284 D HN 0.419 nan 8.370 nan 0.000 0.478 285 P HA -0.135 nan 4.420 nan 0.000 0.219 285 P C 1.073 178.503 177.300 0.217 0.000 1.146 285 P CA 1.122 64.336 63.100 0.190 0.000 0.808 285 P CB 0.266 32.120 31.700 0.258 0.000 0.779 286 K N -0.414 120.082 120.400 0.161 0.000 2.152 286 K HA -0.057 4.280 4.320 0.028 0.000 0.206 286 K C 1.048 177.676 176.600 0.047 0.000 1.048 286 K CA 1.570 57.889 56.287 0.054 0.000 0.933 286 K CB -0.298 32.130 32.500 -0.119 0.000 0.721 286 K HN 0.183 nan 8.250 nan 0.000 0.447 287 V N -0.808 119.137 119.914 0.052 0.000 2.804 287 V HA 0.118 4.255 4.120 0.028 0.000 0.360 287 V C 1.033 177.162 176.094 0.058 0.000 1.282 287 V CA -0.445 61.882 62.300 0.044 0.000 1.274 287 V CB -0.012 31.849 31.823 0.063 0.000 1.415 287 V HN 0.135 nan 8.190 nan 0.000 0.610 288 M N 0.772 120.414 119.600 0.069 0.000 2.346 288 M HA 0.182 4.679 4.480 0.028 0.000 0.263 288 M C 1.777 178.119 176.300 0.070 0.000 1.064 288 M CA 2.448 57.798 55.300 0.083 0.000 1.083 288 M CB -1.335 31.331 32.600 0.111 0.000 1.399 288 M HN 0.271 nan 8.290 nan 0.000 0.435 289 G N 0.217 109.044 108.800 0.046 0.000 2.501 289 G HA2 -0.181 3.796 3.960 0.028 0.000 0.220 289 G HA3 -0.181 3.796 3.960 0.028 0.000 0.220 289 G C 1.464 176.369 174.900 0.009 0.000 1.114 289 G CA 1.230 46.350 45.100 0.034 0.000 0.757 289 G HN 0.724 nan 8.290 nan 0.000 0.559 290 T N -1.981 112.587 114.554 0.024 0.000 3.169 290 T HA 0.304 4.671 4.350 0.028 0.000 0.250 290 T C 2.194 176.918 174.700 0.040 0.000 1.111 290 T CA 0.810 62.924 62.100 0.024 0.000 1.010 290 T CB 0.452 69.374 68.868 0.089 0.000 0.984 290 T HN 0.145 nan 8.240 nan 0.000 0.537 291 G N 2.925 111.757 108.800 0.052 0.000 2.529 291 G HA2 -0.159 3.818 3.960 0.028 0.000 0.219 291 G HA3 -0.159 3.818 3.960 0.028 0.000 0.219 291 G C -0.579 174.360 174.900 0.064 0.000 1.177 291 G CA 0.756 45.895 45.100 0.064 0.000 0.773 291 G HN 0.470 nan 8.290 nan 0.000 0.573 292 P HA -0.057 nan 4.420 nan 0.000 0.218 292 P C 1.847 179.178 177.300 0.051 0.000 1.148 292 P CA 0.668 63.823 63.100 0.090 0.000 0.822 292 P CB -0.051 31.723 31.700 0.122 0.000 0.784 293 I N 0.901 121.474 120.570 0.005 0.000 2.052 293 I HA -0.189 3.998 4.170 0.028 0.000 0.235 293 I C -0.291 175.818 176.117 -0.012 0.000 1.046 293 I CA 2.256 63.535 61.300 -0.035 0.000 1.308 293 I CB -2.060 35.930 38.000 -0.018 0.000 1.031 293 I HN 0.067 nan 8.210 nan 0.000 0.395 294 P HA -0.125 nan 4.420 nan 0.000 0.219 294 P C 1.346 178.650 177.300 0.007 0.000 1.150 294 P CA 1.907 65.010 63.100 0.005 0.000 0.814 294 P CB 0.010 31.716 31.700 0.009 0.000 0.787 295 A N 0.666 123.503 122.820 0.027 0.000 1.845 295 A HA -0.149 4.187 4.320 0.028 0.000 0.215 295 A C 2.549 180.162 177.584 0.048 0.000 1.195 295 A CA 2.336 54.395 52.037 0.037 0.000 0.616 295 A CB -1.602 17.443 19.000 0.076 0.000 0.832 295 A HN 0.169 nan 8.150 nan 0.000 0.443 296 S N -0.450 115.302 115.700 0.087 0.000 2.359 296 S HA -0.196 4.291 4.470 0.028 0.000 0.224 296 S C 2.073 176.723 174.600 0.084 0.000 1.035 296 S CA 1.509 59.789 58.200 0.134 0.000 1.018 296 S CB -0.389 62.948 63.200 0.229 0.000 0.876 296 S HN 0.562 nan 8.310 nan 0.000 0.448 297 R N 0.934 121.456 120.500 0.036 0.000 2.117 297 R HA -0.067 4.289 4.340 0.028 0.000 0.243 297 R C 2.412 178.710 176.300 -0.002 0.000 1.143 297 R CA 1.050 57.159 56.100 0.015 0.000 0.968 297 R CB -0.178 30.117 30.300 -0.008 0.000 0.863 297 R HN 0.175 nan 8.270 nan 0.000 0.444 298 K N 0.511 120.897 120.400 -0.023 0.000 2.007 298 K HA -0.025 4.312 4.320 0.028 0.000 0.206 298 K C 2.026 178.571 176.600 -0.092 0.000 1.047 298 K CA 1.420 57.667 56.287 -0.067 0.000 0.937 298 K CB -0.294 32.149 32.500 -0.094 0.000 0.718 298 K HN 0.127 nan 8.250 nan 0.000 0.438 299 A N 1.649 124.424 122.820 -0.076 0.000 1.917 299 A HA -0.166 4.171 4.320 0.028 0.000 0.219 299 A C 2.374 179.886 177.584 -0.121 0.000 1.182 299 A CA 1.470 53.448 52.037 -0.099 0.000 0.633 299 A CB -0.712 18.275 19.000 -0.022 0.000 0.819 299 A HN 0.290 nan 8.150 nan 0.000 0.448 300 L N -1.043 120.157 121.223 -0.038 0.000 2.083 300 L HA -0.208 4.149 4.340 0.028 0.000 0.209 300 L C 2.706 179.551 176.870 -0.043 0.000 1.083 300 L CA 1.830 56.668 54.840 -0.003 0.000 0.752 300 L CB -0.500 41.638 42.059 0.131 0.000 0.899 300 L HN 0.585 nan 8.230 nan 0.000 0.433 301 E N 0.334 120.509 120.200 -0.041 0.000 2.072 301 E HA -0.210 4.156 4.350 0.028 0.000 0.191 301 E C 2.332 178.882 176.600 -0.084 0.000 0.985 301 E CA 0.929 57.304 56.400 -0.041 0.000 0.801 301 E CB 0.151 29.827 29.700 -0.039 0.000 0.750 301 E HN 0.395 nan 8.360 nan 0.000 0.452 302 R N -0.247 120.174 120.500 -0.131 0.000 2.115 302 R HA -0.047 4.310 4.340 0.028 0.000 0.230 302 R C 2.210 178.387 176.300 -0.205 0.000 1.111 302 R CA 0.954 56.959 56.100 -0.158 0.000 0.976 302 R CB -0.109 30.076 30.300 -0.192 0.000 0.870 302 R HN 0.095 nan 8.270 nan 0.000 0.445 303 A N 0.029 122.652 122.820 -0.329 0.000 2.119 303 A HA 0.138 4.474 4.320 0.028 0.000 0.216 303 A C 1.561 178.916 177.584 -0.382 0.000 1.152 303 A CA 0.960 52.640 52.037 -0.596 0.000 0.708 303 A CB -0.181 18.067 19.000 -1.253 0.000 0.805 303 A HN 0.444 nan 8.150 nan 0.000 0.460 304 G N -3.015 105.708 108.800 -0.129 0.000 2.143 304 G HA2 -0.233 3.744 3.960 0.028 0.000 0.248 304 G HA3 -0.233 3.744 3.960 0.028 0.000 0.248 304 G C -0.244 174.832 174.900 0.293 0.000 0.991 304 G CA 0.345 45.490 45.100 0.074 0.000 0.689 304 G HN 0.370 nan 8.290 nan 0.000 0.522 305 W N 0.575 121.892 121.300 0.029 0.000 2.516 305 W HA 0.731 5.406 4.660 0.025 0.000 0.343 305 W C 0.664 177.208 176.519 0.042 0.000 1.094 305 W CA -1.658 55.709 57.345 0.037 0.000 1.250 305 W CB 0.794 30.282 29.460 0.047 0.000 1.308 305 W HN 0.004 nan 8.180 nan 0.000 0.588 306 K N 1.324 121.886 120.400 0.270 0.000 2.109 306 K HA 0.360 4.697 4.320 0.028 0.000 0.243 306 K C 1.266 177.988 176.600 0.203 0.000 1.006 306 K CA -0.781 55.612 56.287 0.177 0.000 0.917 306 K CB 1.414 33.980 32.500 0.110 0.000 1.081 306 K HN 0.269 nan 8.250 nan 0.000 0.468 307 I N 0.972 121.646 120.570 0.173 0.000 2.208 307 I HA -0.235 3.952 4.170 0.028 0.000 0.245 307 I C 2.147 178.386 176.117 0.205 0.000 1.097 307 I CA 1.739 63.173 61.300 0.222 0.000 1.363 307 I CB -0.457 37.645 38.000 0.170 0.000 1.051 307 I HN 0.918 nan 8.210 nan 0.000 0.413 308 G N -0.002 108.878 108.800 0.134 0.000 2.498 308 G HA2 -0.196 3.781 3.960 0.028 0.000 0.219 308 G HA3 -0.196 3.781 3.960 0.028 0.000 0.219 308 G C 1.124 176.049 174.900 0.042 0.000 1.119 308 G CA 0.575 45.731 45.100 0.092 0.000 0.766 308 G HN 0.322 nan 8.290 nan 0.000 0.552 309 D N 0.144 120.558 120.400 0.023 0.000 2.312 309 D HA 0.029 4.686 4.640 0.028 0.000 0.211 309 D C 1.233 177.442 176.300 -0.152 0.000 0.964 309 D CA 0.089 54.029 54.000 -0.101 0.000 0.877 309 D CB 0.165 40.845 40.800 -0.200 0.000 0.924 309 D HN 0.257 nan 8.370 nan 0.000 0.515 310 L N 1.468 122.678 121.223 -0.022 0.000 2.416 310 L HA 0.045 4.401 4.340 0.028 0.000 0.272 310 L C 1.252 178.091 176.870 -0.052 0.000 1.161 310 L CA -0.033 54.795 54.840 -0.020 0.000 0.845 310 L CB 0.859 42.972 42.059 0.091 0.000 1.119 310 L HN -0.187 nan 8.230 nan 0.000 0.464 311 D N 2.242 122.596 120.400 -0.078 0.000 2.388 311 D HA 0.183 4.840 4.640 0.028 0.000 0.208 311 D C -0.099 176.162 176.300 -0.066 0.000 1.035 311 D CA 0.565 54.524 54.000 -0.069 0.000 0.875 311 D CB 1.056 41.810 40.800 -0.077 0.000 0.984 311 D HN 0.153 nan 8.370 nan 0.000 0.508 312 L N 0.496 121.676 121.223 -0.072 0.000 2.506 312 L HA 0.396 4.753 4.340 0.028 0.000 0.257 312 L C -1.750 175.036 176.870 -0.141 0.000 0.964 312 L CA -0.699 54.085 54.840 -0.094 0.000 0.836 312 L CB 2.639 44.665 42.059 -0.056 0.000 1.384 312 L HN -0.338 nan 8.230 nan 0.000 0.410 313 V N 2.711 122.487 119.914 -0.228 0.000 2.841 313 V HA 0.592 4.729 4.120 0.028 0.000 0.310 313 V C -1.071 174.887 176.094 -0.226 0.000 1.090 313 V CA -0.670 61.428 62.300 -0.336 0.000 0.930 313 V CB 2.134 33.461 31.823 -0.828 0.000 1.014 313 V HN 0.669 nan 8.190 nan 0.000 0.425 314 E N 3.035 123.156 120.200 -0.133 0.000 2.149 314 E HA 0.584 4.951 4.350 0.028 0.000 0.255 314 E C -0.541 176.054 176.600 -0.009 0.000 0.888 314 E CA -0.307 56.067 56.400 -0.044 0.000 0.742 314 E CB 2.017 31.728 29.700 0.018 0.000 1.164 314 E HN 0.765 nan 8.360 nan 0.000 0.422 315 A N 3.965 126.791 122.820 0.011 0.000 2.256 315 A HA 0.288 4.624 4.320 0.028 0.000 0.317 315 A C 0.184 177.843 177.584 0.123 0.000 1.318 315 A CA -0.730 51.375 52.037 0.112 0.000 0.894 315 A CB 0.158 19.292 19.000 0.224 0.000 1.165 315 A HN 0.467 nan 8.150 nan 0.000 0.525 316 N N 1.985 120.750 118.700 0.109 0.000 2.412 316 N HA 0.033 4.789 4.740 0.028 0.000 0.258 316 N C -0.227 175.323 175.510 0.068 0.000 1.236 316 N CA 0.600 53.701 53.050 0.085 0.000 0.882 316 N CB 0.399 38.931 38.487 0.075 0.000 1.066 316 N HN 0.620 nan 8.380 nan 0.000 0.465 317 E N 2.685 122.926 120.200 0.068 0.000 1.932 317 E HA 0.214 4.580 4.350 0.028 0.000 0.259 317 E C 0.318 176.857 176.600 -0.102 0.000 1.099 317 E CA -0.458 55.985 56.400 0.072 0.000 0.970 317 E CB 0.428 30.253 29.700 0.210 0.000 1.143 317 E HN 0.671 nan 8.360 nan 0.000 0.441 318 A N 3.397 126.105 122.820 -0.186 0.000 1.872 318 A HA 0.025 4.362 4.320 0.028 0.000 0.214 318 A C 0.295 177.457 177.584 -0.702 0.000 1.187 318 A CA 1.030 52.783 52.037 -0.473 0.000 0.614 318 A CB 0.137 18.973 19.000 -0.273 0.000 0.826 318 A HN 0.432 nan 8.150 nan 0.000 0.442 319 F N -4.090 115.821 119.950 -0.064 0.000 2.599 319 F HA 0.592 5.137 4.527 0.030 0.000 0.311 319 F C 1.110 176.846 175.800 -0.107 0.000 1.076 319 F CA -0.418 57.556 58.000 -0.044 0.000 0.937 319 F CB 1.717 40.681 39.000 -0.061 0.000 1.282 319 F HN 0.058 nan 8.300 nan 0.000 0.460 320 A N 1.223 124.093 122.820 0.085 0.000 1.933 320 A HA 0.027 4.364 4.320 0.028 0.000 0.218 320 A C 2.158 179.569 177.584 -0.287 0.000 1.175 320 A CA 1.989 53.907 52.037 -0.199 0.000 0.628 320 A CB -1.078 17.919 19.000 -0.005 0.000 0.814 320 A HN 0.886 nan 8.150 nan 0.000 0.444 321 A N 0.396 123.157 122.820 -0.097 0.000 1.865 321 A HA -0.221 4.116 4.320 0.028 0.000 0.217 321 A C 2.181 179.638 177.584 -0.211 0.000 1.191 321 A CA 2.197 54.153 52.037 -0.134 0.000 0.623 321 A CB -0.724 18.223 19.000 -0.088 0.000 0.826 321 A HN 0.716 nan 8.150 nan 0.000 0.444 322 Q N -0.094 119.616 119.800 -0.149 0.000 2.079 322 Q HA 0.144 4.500 4.340 0.028 0.000 0.200 322 Q C 1.953 177.810 176.000 -0.239 0.000 0.974 322 Q CA 2.052 57.747 55.803 -0.180 0.000 0.840 322 Q CB -1.000 27.708 28.738 -0.050 0.000 0.898 322 Q HN 0.468 nan 8.270 nan 0.000 0.430 323 A N 0.790 123.467 122.820 -0.238 0.000 1.892 323 A HA -0.236 4.101 4.320 0.028 0.000 0.218 323 A C 2.408 179.765 177.584 -0.379 0.000 1.188 323 A CA 1.660 53.524 52.037 -0.288 0.000 0.631 323 A CB -1.357 17.387 19.000 -0.427 0.000 0.822 323 A HN 0.653 nan 8.150 nan 0.000 0.447 324 C N -1.114 117.853 119.300 -0.555 0.000 2.413 324 C HA 0.013 4.489 4.460 0.028 0.000 0.276 324 C C 3.326 178.096 174.990 -0.367 0.000 1.248 324 C CA 0.806 59.592 59.018 -0.387 0.000 1.742 324 C CB -1.513 26.031 27.740 -0.327 0.000 2.017 324 C HN 0.716 nan 8.230 nan 0.000 0.481 325 A N 0.426 122.920 122.820 -0.544 0.000 1.877 325 A HA -0.115 4.222 4.320 0.028 0.000 0.216 325 A C 2.304 179.386 177.584 -0.835 0.000 1.186 325 A CA 2.329 53.746 52.037 -1.033 0.000 0.620 325 A CB -0.871 17.337 19.000 -1.319 0.000 0.822 325 A HN 0.359 nan 8.150 nan 0.000 0.443 326 V N 0.929 120.561 119.914 -0.471 0.000 2.255 326 V HA -0.326 3.811 4.120 0.028 0.000 0.247 326 V C 2.366 178.284 176.094 -0.294 0.000 1.051 326 V CA 2.378 64.502 62.300 -0.292 0.000 1.018 326 V CB -1.230 30.545 31.823 -0.081 0.000 0.641 326 V HN 0.568 nan 8.190 nan 0.000 0.445 327 N N 0.161 118.795 118.700 -0.111 0.000 2.060 327 N HA -0.230 4.527 4.740 0.028 0.000 0.195 327 N C 1.810 177.219 175.510 -0.168 0.000 1.028 327 N CA 1.871 54.914 53.050 -0.013 0.000 0.861 327 N CB -0.420 38.181 38.487 0.189 0.000 1.029 327 N HN 0.505 nan 8.380 nan 0.000 0.428 328 K N 0.283 120.576 120.400 -0.179 0.000 2.026 328 K HA -0.144 4.193 4.320 0.028 0.000 0.208 328 K C 1.590 178.143 176.600 -0.078 0.000 1.048 328 K CA 1.685 57.910 56.287 -0.103 0.000 0.929 328 K CB -0.175 32.273 32.500 -0.086 0.000 0.713 328 K HN 0.147 nan 8.250 nan 0.000 0.439 329 D N -0.242 120.056 120.400 -0.170 0.000 2.097 329 D HA -0.105 4.552 4.640 0.028 0.000 0.197 329 D C 1.882 178.106 176.300 -0.128 0.000 0.984 329 D CA 1.037 55.042 54.000 0.008 0.000 0.826 329 D CB 0.152 40.980 40.800 0.047 0.000 0.973 329 D HN 0.135 nan 8.370 nan 0.000 0.460 330 L N -0.926 120.086 121.223 -0.352 0.000 2.072 330 L HA 0.141 4.498 4.340 0.028 0.000 0.205 330 L C 1.972 178.595 176.870 -0.412 0.000 1.079 330 L CA 0.953 55.485 54.840 -0.512 0.000 0.752 330 L CB -0.413 40.986 42.059 -1.099 0.000 0.906 330 L HN 0.402 nan 8.230 nan 0.000 0.436 331 G N -0.864 107.690 108.800 -0.411 0.000 2.157 331 G HA2 -0.241 3.736 3.960 0.028 0.000 0.248 331 G HA3 -0.241 3.736 3.960 0.028 0.000 0.248 331 G C -0.064 174.840 174.900 0.006 0.000 0.979 331 G CA 0.040 45.058 45.100 -0.138 0.000 0.650 331 G HN 0.333 nan 8.290 nan 0.000 0.529 332 W N 0.855 122.179 121.300 0.040 0.000 2.160 332 W HA 0.541 5.219 4.660 0.030 0.000 0.352 332 W C 0.160 176.701 176.519 0.036 0.000 1.288 332 W CA -1.811 55.557 57.345 0.039 0.000 1.279 332 W CB 0.189 29.676 29.460 0.046 0.000 1.181 332 W HN 0.116 nan 8.180 nan 0.000 0.593 333 D N 3.565 124.149 120.400 0.307 0.000 2.412 333 D HA 0.001 4.658 4.640 0.028 0.000 0.257 333 D C -0.941 175.453 176.300 0.157 0.000 1.217 333 D CA -1.599 52.506 54.000 0.175 0.000 0.897 333 D CB 1.104 41.962 40.800 0.096 0.000 1.132 333 D HN 0.184 nan 8.370 nan 0.000 0.493 334 P HA -0.115 nan 4.420 nan 0.000 0.230 334 P C 1.069 178.399 177.300 0.049 0.000 1.158 334 P CA 0.555 63.738 63.100 0.139 0.000 0.769 334 P CB 0.086 31.879 31.700 0.154 0.000 0.807 335 S N 0.469 116.187 115.700 0.031 0.000 2.481 335 S HA -0.068 4.419 4.470 0.028 0.000 0.231 335 S C 1.680 176.262 174.600 -0.029 0.000 0.996 335 S CA 0.439 58.638 58.200 -0.002 0.000 0.942 335 S CB -1.278 61.923 63.200 0.002 0.000 0.768 335 S HN 0.379 nan 8.310 nan 0.000 0.520 336 I N -0.683 119.860 120.570 -0.045 0.000 3.856 336 I HA 0.530 4.717 4.170 0.028 0.000 0.333 336 I C -0.958 175.066 176.117 -0.155 0.000 1.525 336 I CA -0.606 60.643 61.300 -0.085 0.000 1.173 336 I CB 0.482 38.434 38.000 -0.080 0.000 1.175 336 I HN -0.032 nan 8.210 nan 0.000 0.424 337 V N 2.063 121.892 119.914 -0.142 0.000 2.540 337 V HA 0.382 4.519 4.120 0.028 0.000 0.302 337 V C 0.027 176.070 176.094 -0.085 0.000 1.035 337 V CA -0.636 61.553 62.300 -0.185 0.000 0.873 337 V CB 1.345 33.053 31.823 -0.191 0.000 0.992 337 V HN 0.533 nan 8.190 nan 0.000 0.428 338 N N 2.495 121.154 118.700 -0.067 0.000 2.716 338 N HA -0.159 4.598 4.740 0.028 0.000 0.250 338 N C 1.073 176.560 175.510 -0.038 0.000 1.033 338 N CA 0.926 53.961 53.050 -0.024 0.000 0.727 338 N CB -1.058 37.428 38.487 -0.001 0.000 0.950 338 N HN 0.487 nan 8.380 nan 0.000 0.541 339 V N -0.282 119.604 119.914 -0.046 0.000 2.439 339 V HA -0.250 3.887 4.120 0.028 0.000 0.253 339 V C 1.561 177.623 176.094 -0.053 0.000 1.074 339 V CA 1.912 64.180 62.300 -0.053 0.000 1.076 339 V CB -0.134 31.657 31.823 -0.053 0.000 0.664 339 V HN 0.511 nan 8.190 nan 0.000 0.461 340 N N -0.155 118.531 118.700 -0.023 0.000 2.251 340 N HA 0.327 5.084 4.740 0.028 0.000 0.217 340 N C 0.601 176.167 175.510 0.094 0.000 1.124 340 N CA 0.915 53.950 53.050 -0.025 0.000 0.843 340 N CB 0.824 39.269 38.487 -0.071 0.000 1.024 340 N HN 0.555 nan 8.380 nan 0.000 0.501 341 G N -0.985 107.836 108.800 0.035 0.000 2.757 341 G HA2 0.114 4.091 3.960 0.028 0.000 0.638 341 G HA3 0.114 4.091 3.960 0.028 0.000 0.638 341 G C -0.163 174.775 174.900 0.063 0.000 1.344 341 G CA -0.554 44.564 45.100 0.029 0.000 0.855 341 G HN 0.524 nan 8.290 nan 0.000 0.537 342 G N -2.677 106.147 108.800 0.040 0.000 2.815 342 G HA2 0.816 4.793 3.960 0.028 0.000 0.305 342 G HA3 0.816 4.793 3.960 0.028 0.000 0.305 342 G C 0.969 175.911 174.900 0.070 0.000 1.277 342 G CA 1.119 46.256 45.100 0.062 0.000 0.795 342 G HN 2.039 nan 8.290 nan 0.000 0.528 343 A N -0.723 122.146 122.820 0.083 0.000 2.014 343 A HA 0.171 4.508 4.320 0.028 0.000 0.218 343 A C 2.314 179.969 177.584 0.118 0.000 1.163 343 A CA 1.307 53.398 52.037 0.090 0.000 0.652 343 A CB -0.598 18.436 19.000 0.057 0.000 0.808 343 A HN 0.523 nan 8.150 nan 0.000 0.449 344 I N -0.231 120.400 120.570 0.102 0.000 2.185 344 I HA -0.365 3.822 4.170 0.028 0.000 0.246 344 I C 2.834 179.019 176.117 0.113 0.000 1.088 344 I CA 1.528 62.896 61.300 0.114 0.000 1.347 344 I CB -0.222 37.844 38.000 0.111 0.000 1.041 344 I HN 0.386 nan 8.210 nan 0.000 0.415 345 A N 0.128 122.984 122.820 0.060 0.000 1.911 345 A HA 0.086 4.422 4.320 0.028 0.000 0.212 345 A C 2.188 179.825 177.584 0.089 0.000 1.189 345 A CA 0.702 52.733 52.037 -0.011 0.000 0.639 345 A CB -0.409 18.571 19.000 -0.033 0.000 0.839 345 A HN 0.320 nan 8.150 nan 0.000 0.449 346 I N -1.128 119.511 120.570 0.113 0.000 2.480 346 I HA 0.257 4.443 4.170 0.028 0.000 0.251 346 I C 1.276 177.499 176.117 0.177 0.000 1.124 346 I CA 1.130 62.471 61.300 0.069 0.000 1.444 346 I CB -0.007 37.961 38.000 -0.054 0.000 1.098 346 I HN 0.495 nan 8.210 nan 0.000 0.428 347 G N -0.280 108.648 108.800 0.213 0.000 2.355 347 G HA2 -0.059 3.918 3.960 0.028 0.000 0.619 347 G HA3 -0.059 3.918 3.960 0.028 0.000 0.619 347 G C -1.334 173.607 174.900 0.067 0.000 1.337 347 G CA -0.827 44.284 45.100 0.019 0.000 0.993 347 G HN 0.243 nan 8.290 nan 0.000 0.599 348 H N 1.081 120.078 119.070 -0.122 0.000 2.607 348 H HA 0.555 5.129 4.556 0.029 0.000 0.248 348 H C -2.433 172.850 175.328 -0.075 0.000 1.355 348 H CA -1.543 54.457 56.048 -0.080 0.000 1.524 348 H CB 1.645 31.355 29.762 -0.087 0.000 1.563 348 H HN 0.414 nan 8.280 nan 0.000 0.509 349 P HA 0.096 nan 4.420 nan 0.000 0.274 349 P C 1.150 178.233 177.300 -0.361 0.000 1.470 349 P CA -0.061 62.899 63.100 -0.234 0.000 1.001 349 P CB 0.513 32.134 31.700 -0.131 0.000 1.332 350 I N 2.600 122.926 120.570 -0.407 0.000 2.103 350 I HA -0.322 3.865 4.170 0.028 0.000 0.241 350 I C 2.470 178.437 176.117 -0.250 0.000 1.036 350 I CA 2.432 63.472 61.300 -0.434 0.000 1.300 350 I CB -1.076 36.816 38.000 -0.180 0.000 1.010 350 I HN 0.353 nan 8.210 nan 0.000 0.406 351 G N -0.556 108.152 108.800 -0.153 0.000 2.484 351 G HA2 0.010 3.987 3.960 0.028 0.000 0.218 351 G HA3 0.010 3.987 3.960 0.028 0.000 0.218 351 G C 1.682 176.522 174.900 -0.100 0.000 1.130 351 G CA 0.686 45.726 45.100 -0.099 0.000 0.784 351 G HN 0.532 nan 8.290 nan 0.000 0.543 352 A N 0.222 122.970 122.820 -0.120 0.000 2.030 352 A HA 0.251 4.588 4.320 0.028 0.000 0.215 352 A C 2.437 179.974 177.584 -0.078 0.000 1.164 352 A CA 1.514 53.492 52.037 -0.098 0.000 0.697 352 A CB -0.521 18.417 19.000 -0.104 0.000 0.827 352 A HN 0.305 nan 8.150 nan 0.000 0.457 353 S N 0.067 115.701 115.700 -0.110 0.000 2.389 353 S HA -0.183 4.304 4.470 0.028 0.000 0.231 353 S C 1.990 176.606 174.600 0.027 0.000 1.052 353 S CA 2.143 60.317 58.200 -0.044 0.000 1.053 353 S CB -0.584 62.566 63.200 -0.084 0.000 0.886 353 S HN 0.722 nan 8.310 nan 0.000 0.456 354 G N -0.011 108.801 108.800 0.020 0.000 2.422 354 G HA2 0.083 4.060 3.960 0.028 0.000 0.218 354 G HA3 0.083 4.060 3.960 0.028 0.000 0.218 354 G C 1.571 176.484 174.900 0.022 0.000 1.140 354 G CA 0.855 45.977 45.100 0.037 0.000 0.775 354 G HN 0.682 nan 8.290 nan 0.000 0.545 355 A N 0.282 123.100 122.820 -0.003 0.000 1.970 355 A HA 0.157 4.494 4.320 0.028 0.000 0.216 355 A C 2.350 179.947 177.584 0.021 0.000 1.170 355 A CA 1.261 53.298 52.037 -0.000 0.000 0.645 355 A CB -0.333 18.651 19.000 -0.026 0.000 0.816 355 A HN 0.194 nan 8.150 nan 0.000 0.447 356 R N 0.767 121.273 120.500 0.011 0.000 2.103 356 R HA -0.184 4.173 4.340 0.028 0.000 0.242 356 R C 1.962 178.291 176.300 0.049 0.000 1.142 356 R CA 2.198 58.309 56.100 0.018 0.000 0.960 356 R CB -0.743 29.557 30.300 0.000 0.000 0.858 356 R HN 0.762 nan 8.270 nan 0.000 0.439 357 I N -2.416 118.189 120.570 0.059 0.000 2.584 357 I HA -0.096 4.091 4.170 0.028 0.000 0.255 357 I C 2.351 178.517 176.117 0.082 0.000 1.145 357 I CA 0.792 62.137 61.300 0.075 0.000 1.462 357 I CB -0.401 37.646 38.000 0.078 0.000 1.102 357 I HN -0.004 nan 8.210 nan 0.000 0.433 358 L N 1.446 122.713 121.223 0.072 0.000 2.013 358 L HA -0.243 4.114 4.340 0.028 0.000 0.212 358 L C 2.485 179.422 176.870 0.111 0.000 1.073 358 L CA 1.984 56.868 54.840 0.073 0.000 0.753 358 L CB -0.675 41.415 42.059 0.051 0.000 0.890 358 L HN 0.473 nan 8.230 nan 0.000 0.432 359 N N -0.960 117.825 118.700 0.141 0.000 2.025 359 N HA -0.188 4.569 4.740 0.028 0.000 0.194 359 N C 1.550 177.256 175.510 0.326 0.000 1.044 359 N CA 2.238 55.446 53.050 0.262 0.000 0.851 359 N CB -0.249 38.367 38.487 0.216 0.000 1.036 359 N HN 0.387 nan 8.380 nan 0.000 0.422 360 T N 3.090 117.778 114.554 0.223 0.000 2.699 360 T HA -0.128 4.239 4.350 0.028 0.000 0.268 360 T C 1.940 176.750 174.700 0.183 0.000 1.036 360 T CA 0.586 62.823 62.100 0.228 0.000 1.147 360 T CB -0.319 68.673 68.868 0.207 0.000 0.862 360 T HN 0.198 nan 8.240 nan 0.000 0.446 361 L N 0.608 121.909 121.223 0.129 0.000 1.994 361 L HA -0.064 4.293 4.340 0.028 0.000 0.208 361 L C 2.390 179.304 176.870 0.074 0.000 1.071 361 L CA 1.779 56.667 54.840 0.079 0.000 0.745 361 L CB -0.594 41.498 42.059 0.056 0.000 0.892 361 L HN 0.333 nan 8.230 nan 0.000 0.431 362 L N -1.199 120.068 121.223 0.073 0.000 2.017 362 L HA -0.259 4.098 4.340 0.028 0.000 0.208 362 L C 2.532 179.350 176.870 -0.086 0.000 1.073 362 L CA 1.388 56.205 54.840 -0.039 0.000 0.745 362 L CB -0.568 41.418 42.059 -0.121 0.000 0.894 362 L HN 0.165 nan 8.230 nan 0.000 0.432 363 F N -0.034 119.934 119.950 0.031 0.000 2.325 363 F HA -0.152 4.375 4.527 -0.001 0.000 0.299 363 F C 2.556 178.361 175.800 0.008 0.000 1.090 363 F CA 1.013 59.028 58.000 0.025 0.000 1.392 363 F CB -0.124 38.900 39.000 0.040 0.000 1.053 363 F HN 0.060 nan 8.300 nan 0.000 0.521 364 E N 0.502 120.798 120.200 0.161 0.000 2.072 364 E HA -0.180 4.186 4.350 0.028 0.000 0.190 364 E C 2.150 178.767 176.600 0.028 0.000 0.982 364 E CA 1.369 57.810 56.400 0.068 0.000 0.803 364 E CB -0.263 29.462 29.700 0.041 0.000 0.755 364 E HN 0.318 nan 8.360 nan 0.000 0.453 365 M N 0.126 119.735 119.600 0.016 0.000 2.108 365 M HA -0.202 4.295 4.480 0.028 0.000 0.261 365 M C 2.374 178.664 176.300 -0.017 0.000 1.066 365 M CA 1.839 57.134 55.300 -0.009 0.000 1.107 365 M CB -0.235 32.357 32.600 -0.014 0.000 1.356 365 M HN 0.017 nan 8.290 nan 0.000 0.406 366 K N 0.336 120.720 120.400 -0.026 0.000 2.001 366 K HA -0.189 4.148 4.320 0.028 0.000 0.208 366 K C 2.152 178.752 176.600 -0.000 0.000 1.048 366 K CA 1.386 57.655 56.287 -0.030 0.000 0.932 366 K CB -0.158 32.301 32.500 -0.069 0.000 0.715 366 K HN 0.160 nan 8.250 nan 0.000 0.437 367 R N 1.025 121.540 120.500 0.025 0.000 2.091 367 R HA -0.164 4.193 4.340 0.028 0.000 0.238 367 R C 2.015 178.317 176.300 0.003 0.000 1.136 367 R CA 2.125 58.239 56.100 0.024 0.000 0.959 367 R CB -0.109 30.214 30.300 0.038 0.000 0.856 367 R HN 0.306 nan 8.270 nan 0.000 0.437 368 R N -1.474 119.023 120.500 -0.005 0.000 2.362 368 R HA 0.222 4.578 4.340 0.028 0.000 0.227 368 R C 0.721 177.010 176.300 -0.018 0.000 0.905 368 R CA 0.558 56.649 56.100 -0.015 0.000 1.067 368 R CB 0.400 30.688 30.300 -0.021 0.000 1.078 368 R HN 0.251 nan 8.270 nan 0.000 0.516 369 G N 0.772 109.561 108.800 -0.017 0.000 2.198 369 G HA2 -0.301 3.676 3.960 0.028 0.000 0.257 369 G HA3 -0.301 3.676 3.960 0.028 0.000 0.257 369 G C 0.213 175.095 174.900 -0.029 0.000 1.042 369 G CA 0.035 45.122 45.100 -0.022 0.000 0.791 369 G HN 0.677 nan 8.290 nan 0.000 0.502 370 A N -0.645 122.157 122.820 -0.031 0.000 2.488 370 A HA 0.680 5.016 4.320 0.028 0.000 0.249 370 A C 1.347 178.905 177.584 -0.043 0.000 1.083 370 A CA 0.904 52.917 52.037 -0.041 0.000 0.768 370 A CB 0.267 19.245 19.000 -0.037 0.000 1.017 370 A HN 0.580 nan 8.150 nan 0.000 0.496 371 R N 1.279 121.740 120.500 -0.066 0.000 2.066 371 R HA 0.056 4.413 4.340 0.028 0.000 0.224 371 R C 0.035 176.287 176.300 -0.081 0.000 1.122 371 R CA 1.010 57.066 56.100 -0.073 0.000 0.974 371 R CB -0.032 30.206 30.300 -0.104 0.000 0.871 371 R HN 0.657 nan 8.270 nan 0.000 0.435 372 K N 0.300 120.610 120.400 -0.151 0.000 2.270 372 K HA 0.517 4.854 4.320 0.028 0.000 0.255 372 K C -0.640 175.949 176.600 -0.018 0.000 0.936 372 K CA -0.540 55.632 56.287 -0.191 0.000 0.809 372 K CB 2.275 34.352 32.500 -0.705 0.000 1.131 372 K HN 0.168 nan 8.250 nan 0.000 0.427 373 G N 1.730 110.631 108.800 0.168 0.000 2.660 373 G HA2 0.695 4.672 3.960 0.028 0.000 0.294 373 G HA3 0.695 4.672 3.960 0.028 0.000 0.294 373 G C -2.007 173.020 174.900 0.211 0.000 1.369 373 G CA -0.650 44.530 45.100 0.134 0.000 0.912 373 G HN 0.500 nan 8.290 nan 0.000 0.479 374 L N 0.438 121.726 121.223 0.108 0.000 2.482 374 L HA 0.858 5.215 4.340 0.028 0.000 0.263 374 L C -0.576 176.324 176.870 0.050 0.000 0.957 374 L CA -0.761 54.147 54.840 0.113 0.000 0.836 374 L CB 2.029 44.181 42.059 0.156 0.000 1.324 374 L HN 0.937 nan 8.230 nan 0.000 0.406 375 A N 2.599 125.469 122.820 0.083 0.000 2.386 375 A HA 0.856 5.193 4.320 0.028 0.000 0.311 375 A C -0.756 176.895 177.584 0.112 0.000 1.068 375 A CA -0.444 51.638 52.037 0.076 0.000 0.743 375 A CB 1.998 21.042 19.000 0.073 0.000 1.258 375 A HN 0.633 nan 8.150 nan 0.000 0.429 376 T N 1.490 116.116 114.554 0.120 0.000 3.159 376 T HA 0.557 4.923 4.350 0.028 0.000 0.343 376 T C -1.919 172.864 174.700 0.138 0.000 1.364 376 T CA -0.297 61.893 62.100 0.149 0.000 1.102 376 T CB 0.343 69.333 68.868 0.204 0.000 1.263 376 T HN 0.595 nan 8.240 nan 0.000 0.477 377 L N 3.951 125.252 121.223 0.131 0.000 2.381 377 L HA 0.687 5.044 4.340 0.028 0.000 0.268 377 L C 0.560 177.499 176.870 0.116 0.000 0.997 377 L CA -0.887 54.026 54.840 0.121 0.000 0.818 377 L CB 1.555 43.692 42.059 0.130 0.000 1.310 377 L HN 0.908 nan 8.230 nan 0.000 0.416 378 C N 1.496 120.857 119.300 0.101 0.000 2.601 378 C HA 0.754 5.231 4.460 0.028 0.000 0.409 378 C C 0.188 175.245 174.990 0.112 0.000 1.293 378 C CA -0.900 58.176 59.018 0.097 0.000 2.101 378 C CB -0.817 26.974 27.740 0.085 0.000 2.639 378 C HN 0.641 nan 8.230 nan 0.000 0.592 379 I N 2.885 123.523 120.570 0.113 0.000 2.509 379 I HA 0.526 4.713 4.170 0.028 0.000 0.293 379 I C 1.096 177.287 176.117 0.123 0.000 1.020 379 I CA -0.319 61.053 61.300 0.120 0.000 1.088 379 I CB 1.578 39.646 38.000 0.114 0.000 1.267 379 I HN 0.999 nan 8.210 nan 0.000 0.430 380 G N 2.477 111.353 108.800 0.126 0.000 2.614 380 G HA2 0.382 4.359 3.960 0.028 0.000 0.239 380 G HA3 0.382 4.359 3.960 0.028 0.000 0.239 380 G C 0.966 175.950 174.900 0.140 0.000 1.240 380 G CA 0.360 45.536 45.100 0.127 0.000 0.842 380 G HN 1.202 nan 8.290 nan 0.000 0.584 381 G N -0.933 107.976 108.800 0.182 0.000 2.168 381 G HA2 0.232 4.208 3.960 0.028 0.000 0.263 381 G HA3 0.232 4.208 3.960 0.028 0.000 0.263 381 G C 1.208 176.229 174.900 0.202 0.000 0.977 381 G CA 1.005 46.277 45.100 0.286 0.000 0.659 381 G HN 2.716 nan 8.290 nan 0.000 0.533 382 G N -1.382 107.507 108.800 0.148 0.000 2.545 382 G HA2 0.099 4.075 3.960 0.028 0.000 0.279 382 G HA3 0.099 4.075 3.960 0.028 0.000 0.279 382 G C -0.128 174.823 174.900 0.084 0.000 1.131 382 G CA 0.799 45.961 45.100 0.103 0.000 1.100 382 G HN 1.253 nan 8.290 nan 0.000 0.525 383 M N -0.773 118.883 119.600 0.093 0.000 2.622 383 M HA 0.709 5.206 4.480 0.028 0.000 0.276 383 M C 0.298 176.653 176.300 0.092 0.000 1.265 383 M CA -0.341 55.011 55.300 0.087 0.000 0.850 383 M CB 2.559 35.217 32.600 0.097 0.000 1.720 383 M HN 0.707 nan 8.290 nan 0.000 0.465 384 G N 0.230 109.085 108.800 0.091 0.000 2.619 384 G HA2 0.717 4.693 3.960 0.028 0.000 0.296 384 G HA3 0.717 4.693 3.960 0.028 0.000 0.296 384 G C -2.259 172.715 174.900 0.124 0.000 1.334 384 G CA -0.633 44.528 45.100 0.102 0.000 0.934 384 G HN 0.562 nan 8.290 nan 0.000 0.476 385 V N -0.014 119.985 119.914 0.143 0.000 2.709 385 V HA 0.898 5.035 4.120 0.028 0.000 0.308 385 V C -0.436 175.766 176.094 0.180 0.000 1.062 385 V CA -0.087 62.326 62.300 0.189 0.000 0.901 385 V CB 1.460 33.405 31.823 0.203 0.000 1.003 385 V HN 1.644 nan 8.190 nan 0.000 0.425 386 A N 6.912 129.852 122.820 0.200 0.000 2.498 386 A HA 0.965 5.302 4.320 0.028 0.000 0.298 386 A C -1.015 176.695 177.584 0.210 0.000 1.075 386 A CA -0.708 51.435 52.037 0.177 0.000 0.714 386 A CB 2.118 21.206 19.000 0.147 0.000 1.299 386 A HN 1.261 nan 8.150 nan 0.000 0.407 387 M N 1.544 121.246 119.600 0.170 0.000 2.271 387 M HA 0.477 4.974 4.480 0.028 0.000 0.285 387 M C -1.926 174.432 176.300 0.097 0.000 1.059 387 M CA -0.241 55.158 55.300 0.165 0.000 0.940 387 M CB 1.471 34.160 32.600 0.148 0.000 1.636 387 M HN 0.682 nan 8.290 nan 0.000 0.460 388 C N 5.478 124.795 119.300 0.028 0.000 2.369 388 C HA 0.650 5.127 4.460 0.028 0.000 0.358 388 C C -0.194 174.808 174.990 0.020 0.000 1.274 388 C CA -0.688 58.308 59.018 -0.037 0.000 1.935 388 C CB 0.043 27.547 27.740 -0.393 0.000 2.431 388 C HN 0.603 nan 8.230 nan 0.000 0.545 389 I N 3.243 123.906 120.570 0.156 0.000 2.433 389 I HA 0.479 4.666 4.170 0.028 0.000 0.292 389 I C 0.030 176.340 176.117 0.321 0.000 1.001 389 I CA -0.214 61.188 61.300 0.171 0.000 1.119 389 I CB 1.405 39.472 38.000 0.112 0.000 1.289 389 I HN 0.718 nan 8.210 nan 0.000 0.438 390 E N 3.555 123.926 120.200 0.285 0.000 2.238 390 E HA 0.513 4.880 4.350 0.028 0.000 0.267 390 E C -0.797 175.874 176.600 0.120 0.000 0.887 390 E CA -0.491 56.067 56.400 0.263 0.000 0.769 390 E CB 1.917 31.840 29.700 0.372 0.000 1.187 390 E HN 0.665 nan 8.360 nan 0.000 0.416 391 S N 3.704 119.442 115.700 0.064 0.000 2.554 391 S HA 0.472 4.959 4.470 0.028 0.000 0.278 391 S C 0.272 174.885 174.600 0.022 0.000 1.242 391 S CA -0.857 57.358 58.200 0.025 0.000 1.051 391 S CB 0.857 64.055 63.200 -0.002 0.000 0.986 391 S HN 0.443 nan 8.310 nan 0.000 0.502 392 L N 0.000 121.231 121.223 0.013 0.000 2.949 392 L HA 0.000 4.357 4.340 0.028 0.000 0.249 392 L CA 0.000 54.847 54.840 0.012 0.000 0.813 392 L CB 0.000 42.066 42.059 0.011 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502