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 2wl6_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 EAHEAFAAQA CAVNKDLGWD PSIVNVNGGA IAIGNPIGAS 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 0.000 174.606 174.600 0.011 0.000 1.055 4 S CA 0.000 58.208 58.200 0.014 0.000 1.107 4 S CB 0.000 63.210 63.200 0.016 0.000 0.593 5 I N 4.045 124.620 120.570 0.010 0.000 2.437 5 I HA 0.643 4.824 4.170 0.019 0.000 0.298 5 I C 0.018 176.135 176.117 0.001 0.000 0.984 5 I CA -0.570 60.732 61.300 0.003 0.000 1.214 5 I CB 1.133 39.133 38.000 -0.001 0.000 1.365 5 I HN 0.503 nan 8.210 nan 0.000 0.469 6 V N 3.635 123.546 119.914 -0.005 0.000 3.078 6 V HA 0.610 4.741 4.120 0.019 0.000 0.311 6 V C -0.516 175.567 176.094 -0.018 0.000 1.138 6 V CA -0.935 61.360 62.300 -0.008 0.000 1.007 6 V CB 2.409 34.229 31.823 -0.005 0.000 1.045 6 V HN 0.469 nan 8.190 nan 0.000 0.432 7 I N 2.885 123.440 120.570 -0.025 0.000 2.301 7 I HA 0.503 4.685 4.170 0.019 0.000 0.292 7 I C 1.405 177.497 176.117 -0.042 0.000 1.046 7 I CA 0.078 61.356 61.300 -0.037 0.000 1.282 7 I CB 1.468 39.439 38.000 -0.048 0.000 1.409 7 I HN 0.925 nan 8.210 nan 0.000 0.484 8 A N 4.904 127.704 122.820 -0.033 0.000 1.898 8 A HA 0.046 4.377 4.320 0.019 0.000 0.214 8 A C 1.076 178.639 177.584 -0.035 0.000 1.183 8 A CA 1.314 53.333 52.037 -0.029 0.000 0.622 8 A CB -0.022 18.968 19.000 -0.017 0.000 0.824 8 A HN 0.716 nan 8.150 nan 0.000 0.444 9 S N -3.313 112.369 115.700 -0.030 0.000 2.688 9 S HA 0.796 5.277 4.470 0.019 0.000 0.275 9 S C -0.713 173.889 174.600 0.004 0.000 1.175 9 S CA -0.035 58.156 58.200 -0.015 0.000 0.818 9 S CB 1.153 64.365 63.200 0.019 0.000 1.157 9 S HN 1.760 nan 8.310 nan 0.000 0.482 10 A N -0.177 122.689 122.820 0.077 0.000 2.612 10 A HA 1.021 5.352 4.320 0.019 0.000 0.293 10 A C -0.734 176.991 177.584 0.234 0.000 1.075 10 A CA -0.401 51.719 52.037 0.140 0.000 0.680 10 A CB 0.726 19.813 19.000 0.146 0.000 1.279 10 A HN 2.448 nan 8.150 nan 0.000 0.411 11 A N 0.432 123.346 122.820 0.157 0.000 2.597 11 A HA 0.894 5.226 4.320 0.019 0.000 0.292 11 A C -0.785 176.826 177.584 0.046 0.000 1.057 11 A CA -0.043 52.056 52.037 0.103 0.000 0.674 11 A CB 1.133 20.172 19.000 0.066 0.000 1.278 11 A HN 2.100 nan 8.150 nan 0.000 0.416 12 R N -0.591 119.913 120.500 0.007 0.000 2.764 12 R HA 0.811 5.162 4.340 0.019 0.000 0.270 12 R C -0.259 176.029 176.300 -0.020 0.000 1.014 12 R CA -0.049 56.040 56.100 -0.018 0.000 0.904 12 R CB 1.127 31.409 30.300 -0.029 0.000 1.236 12 R HN 1.030 nan 8.270 nan 0.000 0.466 13 T N -0.997 113.538 114.554 -0.031 0.000 2.816 13 T HA 0.591 4.952 4.350 0.019 0.000 0.282 13 T C 0.820 175.545 174.700 0.041 0.000 0.993 13 T CA -0.356 61.746 62.100 0.004 0.000 0.994 13 T CB 0.964 69.772 68.868 -0.099 0.000 1.025 13 T HN 0.792 nan 8.240 nan 0.000 0.529 14 A N 0.798 123.695 122.820 0.128 0.000 2.507 14 A HA 0.462 4.793 4.320 0.019 0.000 0.235 14 A C 0.351 178.034 177.584 0.165 0.000 1.070 14 A CA -0.596 51.514 52.037 0.121 0.000 0.768 14 A CB -0.324 18.773 19.000 0.162 0.000 1.011 14 A HN 0.834 nan 8.150 nan 0.000 0.502 15 V N 1.861 121.821 119.914 0.077 0.000 2.461 15 V HA 0.509 4.640 4.120 0.019 0.000 0.275 15 V C 1.108 177.248 176.094 0.076 0.000 1.047 15 V CA 0.235 62.592 62.300 0.094 0.000 0.955 15 V CB 0.935 32.766 31.823 0.014 0.000 0.988 15 V HN 1.116 nan 8.190 nan 0.000 0.471 16 G N 3.197 112.057 108.800 0.099 0.000 2.412 16 G HA2 0.499 4.470 3.960 0.019 0.000 0.318 16 G HA3 0.499 4.470 3.960 0.019 0.000 0.318 16 G C -0.065 174.812 174.900 -0.038 0.000 1.146 16 G CA -0.377 44.640 45.100 -0.139 0.000 0.882 16 G HN 0.663 nan 8.290 nan 0.000 0.501 17 S N -0.236 115.445 115.700 -0.032 0.000 2.600 17 S HA 0.274 4.756 4.470 0.019 0.000 0.265 17 S C -0.121 174.534 174.600 0.092 0.000 1.325 17 S CA -0.381 57.848 58.200 0.049 0.000 1.002 17 S CB 0.720 63.992 63.200 0.120 0.000 0.921 17 S HN 0.418 nan 8.310 nan 0.000 0.554 18 F N 3.021 122.940 119.950 -0.051 0.000 2.578 18 F HA 0.057 4.594 4.527 0.017 0.000 0.376 18 F C 1.084 176.880 175.800 -0.007 0.000 1.085 18 F CA -0.569 57.414 58.000 -0.028 0.000 1.260 18 F CB -0.576 38.414 39.000 -0.017 0.000 1.095 18 F HN 0.588 nan 8.300 nan 0.000 0.573 19 N N 3.224 121.680 118.700 -0.406 0.000 2.699 19 N HA -0.214 4.537 4.740 0.019 0.000 0.256 19 N C 0.302 175.727 175.510 -0.141 0.000 0.993 19 N CA 0.894 53.749 53.050 -0.325 0.000 0.759 19 N CB -1.033 37.181 38.487 -0.456 0.000 0.906 19 N HN 0.871 nan 8.380 nan 0.000 0.541 20 G N -0.174 108.567 108.800 -0.098 0.000 3.414 20 G HA2 0.561 4.532 3.960 0.019 0.000 0.196 20 G HA3 0.561 4.532 3.960 0.019 0.000 0.196 20 G C 0.939 175.747 174.900 -0.153 0.000 1.486 20 G CA 0.357 45.398 45.100 -0.100 0.000 0.811 20 G HN 0.299 nan 8.290 nan 0.000 0.704 21 A N -0.737 121.905 122.820 -0.297 0.000 2.067 21 A HA 0.260 4.591 4.320 0.019 0.000 0.219 21 A C 1.342 178.716 177.584 -0.350 0.000 1.158 21 A CA 1.195 52.985 52.037 -0.410 0.000 0.661 21 A CB -0.386 18.222 19.000 -0.653 0.000 0.801 21 A HN 0.325 nan 8.150 nan 0.000 0.452 22 F N -1.432 118.489 119.950 -0.048 0.000 2.698 22 F HA 0.473 5.015 4.527 0.024 0.000 0.304 22 F C 1.987 177.741 175.800 -0.077 0.000 1.108 22 F CA -0.821 57.127 58.000 -0.087 0.000 1.263 22 F CB -0.804 38.108 39.000 -0.147 0.000 1.013 22 F HN 0.183 nan 8.300 nan 0.000 0.532 23 A N 0.915 123.762 122.820 0.045 0.000 1.915 23 A HA -0.246 4.085 4.320 0.019 0.000 0.220 23 A C 1.821 179.405 177.584 0.000 0.000 1.198 23 A CA 2.221 54.247 52.037 -0.019 0.000 0.647 23 A CB -0.520 18.440 19.000 -0.067 0.000 0.825 23 A HN 0.390 nan 8.150 nan 0.000 0.456 24 N N -0.497 118.219 118.700 0.027 0.000 2.273 24 N HA 0.071 4.822 4.740 0.019 0.000 0.231 24 N C -0.806 174.724 175.510 0.033 0.000 1.134 24 N CA 0.221 53.286 53.050 0.025 0.000 0.856 24 N CB 0.639 39.141 38.487 0.025 0.000 1.068 24 N HN 0.274 nan 8.380 nan 0.000 0.510 25 T N 2.812 117.387 114.554 0.035 0.000 2.801 25 T HA 0.316 4.677 4.350 0.019 0.000 0.306 25 T C -2.558 172.084 174.700 -0.097 0.000 1.020 25 T CA -1.423 60.665 62.100 -0.020 0.000 0.948 25 T CB 1.909 70.760 68.868 -0.029 0.000 0.962 25 T HN -0.028 nan 8.240 nan 0.000 0.465 26 P HA 0.172 nan 4.420 nan 0.000 0.266 26 P C 0.705 177.893 177.300 -0.187 0.000 1.195 26 P CA -0.203 62.845 63.100 -0.088 0.000 0.768 26 P CB 0.537 32.210 31.700 -0.045 0.000 0.838 27 A N 3.793 126.558 122.820 -0.092 0.000 1.883 27 A HA -0.253 4.078 4.320 0.019 0.000 0.217 27 A C 1.952 179.459 177.584 -0.128 0.000 1.186 27 A CA 1.897 53.859 52.037 -0.126 0.000 0.624 27 A CB -1.818 17.150 19.000 -0.054 0.000 0.822 27 A HN 0.808 nan 8.150 nan 0.000 0.444 28 H N -0.781 118.238 119.070 -0.084 0.000 2.489 28 H HA -0.043 4.523 4.556 0.016 0.000 0.295 28 H C 1.480 176.779 175.328 -0.049 0.000 1.082 28 H CA 1.465 57.476 56.048 -0.063 0.000 1.295 28 H CB -0.410 29.330 29.762 -0.036 0.000 1.380 28 H HN 0.653 nan 8.280 nan 0.000 0.548 29 E N 0.636 120.482 120.200 -0.590 0.000 2.107 29 E HA -0.024 4.337 4.350 0.019 0.000 0.191 29 E C 2.508 179.009 176.600 -0.165 0.000 0.982 29 E CA 0.690 56.898 56.400 -0.319 0.000 0.809 29 E CB 0.178 29.725 29.700 -0.256 0.000 0.756 29 E HN 0.426 nan 8.360 nan 0.000 0.459 30 L N -0.016 120.965 121.223 -0.404 0.000 2.093 30 L HA -0.060 4.291 4.340 0.019 0.000 0.208 30 L C 2.524 179.263 176.870 -0.218 0.000 1.085 30 L CA 1.135 55.660 54.840 -0.524 0.000 0.755 30 L CB -0.438 41.220 42.059 -0.668 0.000 0.904 30 L HN 0.193 nan 8.230 nan 0.000 0.435 31 G N -0.511 108.200 108.800 -0.148 0.000 2.422 31 G HA2 -0.193 3.778 3.960 0.019 0.000 0.218 31 G HA3 -0.193 3.778 3.960 0.019 0.000 0.218 31 G C 1.773 176.657 174.900 -0.028 0.000 1.140 31 G CA 0.757 45.811 45.100 -0.077 0.000 0.775 31 G HN 0.442 nan 8.290 nan 0.000 0.545 32 A N 0.393 123.213 122.820 -0.000 0.000 1.858 32 A HA -0.028 4.303 4.320 0.019 0.000 0.216 32 A C 2.497 180.105 177.584 0.040 0.000 1.190 32 A CA 2.432 54.487 52.037 0.030 0.000 0.617 32 A CB -1.126 17.902 19.000 0.047 0.000 0.827 32 A HN 0.262 nan 8.150 nan 0.000 0.443 33 T N -0.120 114.487 114.554 0.089 0.000 2.699 33 T HA -0.164 4.197 4.350 0.019 0.000 0.268 33 T C 1.880 176.610 174.700 0.051 0.000 1.036 33 T CA 1.801 63.958 62.100 0.095 0.000 1.147 33 T CB -0.488 68.526 68.868 0.243 0.000 0.862 33 T HN 0.174 nan 8.240 nan 0.000 0.446 34 V N 1.284 121.215 119.914 0.029 0.000 2.343 34 V HA -0.158 3.973 4.120 0.019 0.000 0.247 34 V C 2.344 178.441 176.094 0.005 0.000 1.051 34 V CA 1.541 63.845 62.300 0.008 0.000 1.036 34 V CB -0.673 31.137 31.823 -0.022 0.000 0.654 34 V HN 0.510 nan 8.190 nan 0.000 0.451 35 I N 0.091 120.661 120.570 -0.001 0.000 2.127 35 I HA -0.263 3.918 4.170 0.019 0.000 0.241 35 I C 2.640 178.759 176.117 0.003 0.000 1.075 35 I CA 1.829 63.126 61.300 -0.005 0.000 1.334 35 I CB -0.599 37.397 38.000 -0.007 0.000 1.040 35 I HN 0.236 nan 8.210 nan 0.000 0.405 36 S N 0.669 116.374 115.700 0.008 0.000 2.359 36 S HA -0.222 4.259 4.470 0.019 0.000 0.224 36 S C 2.288 176.895 174.600 0.012 0.000 1.035 36 S CA 1.469 59.674 58.200 0.008 0.000 1.018 36 S CB -0.486 62.717 63.200 0.005 0.000 0.876 36 S HN 0.562 nan 8.310 nan 0.000 0.448 37 A N 1.324 124.155 122.820 0.018 0.000 1.883 37 A HA -0.117 4.214 4.320 0.019 0.000 0.217 37 A C 2.440 180.043 177.584 0.031 0.000 1.186 37 A CA 2.007 54.060 52.037 0.026 0.000 0.624 37 A CB -1.106 17.913 19.000 0.032 0.000 0.822 37 A HN 0.649 nan 8.150 nan 0.000 0.444 38 V N -3.007 116.923 119.914 0.027 0.000 2.809 38 V HA -0.059 4.072 4.120 0.019 0.000 0.256 38 V C 2.023 178.128 176.094 0.018 0.000 1.080 38 V CA 1.543 63.860 62.300 0.029 0.000 1.102 38 V CB -0.600 31.233 31.823 0.018 0.000 0.705 38 V HN 0.247 nan 8.190 nan 0.000 0.475 39 L N 0.354 121.585 121.223 0.013 0.000 2.068 39 L HA 0.078 4.429 4.340 0.019 0.000 0.204 39 L C 2.700 179.578 176.870 0.012 0.000 1.076 39 L CA 1.991 56.836 54.840 0.008 0.000 0.753 39 L CB -1.316 40.746 42.059 0.005 0.000 0.910 39 L HN 0.419 nan 8.230 nan 0.000 0.439 40 E N 0.364 120.573 120.200 0.015 0.000 2.017 40 E HA -0.221 4.140 4.350 0.019 0.000 0.193 40 E C 2.280 178.893 176.600 0.022 0.000 0.997 40 E CA 1.308 57.717 56.400 0.016 0.000 0.804 40 E CB -0.029 29.680 29.700 0.016 0.000 0.757 40 E HN 0.376 nan 8.360 nan 0.000 0.448 41 R N -0.212 120.307 120.500 0.032 0.000 2.193 41 R HA -0.063 4.288 4.340 0.019 0.000 0.229 41 R C 2.124 178.445 176.300 0.035 0.000 1.110 41 R CA 0.966 57.092 56.100 0.044 0.000 0.988 41 R CB -0.132 30.210 30.300 0.070 0.000 0.871 41 R HN 0.123 nan 8.270 nan 0.000 0.458 42 A N -0.359 122.476 122.820 0.024 0.000 2.044 42 A HA 0.253 4.585 4.320 0.019 0.000 0.213 42 A C 1.586 179.177 177.584 0.011 0.000 1.169 42 A CA 0.867 52.912 52.037 0.014 0.000 0.724 42 A CB 0.212 19.217 19.000 0.008 0.000 0.840 42 A HN 0.384 nan 8.150 nan 0.000 0.463 43 G N -1.485 107.322 108.800 0.012 0.000 2.157 43 G HA2 -0.168 3.803 3.960 0.019 0.000 0.239 43 G HA3 -0.168 3.803 3.960 0.019 0.000 0.239 43 G C 0.118 175.022 174.900 0.006 0.000 0.982 43 G CA 0.070 45.175 45.100 0.009 0.000 0.650 43 G HN 0.889 nan 8.290 nan 0.000 0.527 44 V N 0.901 120.819 119.914 0.005 0.000 2.607 44 V HA 0.749 4.880 4.120 0.019 0.000 0.289 44 V C 0.965 177.061 176.094 0.004 0.000 1.053 44 V CA -0.270 62.032 62.300 0.004 0.000 0.996 44 V CB 1.487 33.311 31.823 0.002 0.000 0.995 44 V HN 1.129 nan 8.190 nan 0.000 0.476 45 A N 3.340 126.162 122.820 0.003 0.000 2.327 45 A HA 0.666 4.998 4.320 0.019 0.000 0.283 45 A C 1.514 179.100 177.584 0.003 0.000 1.127 45 A CA 0.148 52.187 52.037 0.003 0.000 0.810 45 A CB 0.684 19.686 19.000 0.003 0.000 1.066 45 A HN 1.415 nan 8.150 nan 0.000 0.492 46 A N 2.378 125.200 122.820 0.002 0.000 2.009 46 A HA -0.123 4.208 4.320 0.019 0.000 0.222 46 A C 2.055 179.641 177.584 0.003 0.000 1.175 46 A CA 2.551 54.590 52.037 0.002 0.000 0.651 46 A CB -1.036 17.966 19.000 0.003 0.000 0.815 46 A HN 1.529 nan 8.150 nan 0.000 0.459 47 G N -1.144 107.658 108.800 0.003 0.000 2.650 47 G HA2 0.017 3.988 3.960 0.019 0.000 0.214 47 G HA3 0.017 3.988 3.960 0.019 0.000 0.214 47 G C 1.115 176.018 174.900 0.005 0.000 1.136 47 G CA 0.692 45.795 45.100 0.004 0.000 0.789 47 G HN 0.714 nan 8.290 nan 0.000 0.536 48 E N -0.117 120.086 120.200 0.004 0.000 2.479 48 E HA 0.140 4.501 4.350 0.019 0.000 0.193 48 E C 0.053 176.655 176.600 0.004 0.000 1.049 48 E CA -0.391 56.012 56.400 0.004 0.000 0.870 48 E CB 0.856 30.557 29.700 0.003 0.000 0.944 48 E HN 0.158 nan 8.360 nan 0.000 0.492 49 V N 2.108 122.024 119.914 0.003 0.000 2.555 49 V HA -0.026 4.105 4.120 0.019 0.000 0.286 49 V C 0.941 177.040 176.094 0.008 0.000 1.044 49 V CA 0.358 62.659 62.300 0.002 0.000 1.026 49 V CB 1.005 32.827 31.823 -0.002 0.000 0.981 49 V HN 0.222 nan 8.190 nan 0.000 0.480 50 N N 2.743 121.449 118.700 0.011 0.000 2.368 50 N HA 0.068 4.819 4.740 0.019 0.000 0.176 50 N C 0.399 175.930 175.510 0.035 0.000 1.021 50 N CA 0.389 53.452 53.050 0.022 0.000 0.888 50 N CB 0.499 39.001 38.487 0.024 0.000 0.995 50 N HN 0.840 nan 8.380 nan 0.000 0.437 51 E N -0.183 120.032 120.200 0.026 0.000 2.400 51 E HA 0.204 4.565 4.350 0.019 0.000 0.285 51 E C -1.976 174.607 176.600 -0.028 0.000 1.005 51 E CA -0.450 55.973 56.400 0.038 0.000 0.816 51 E CB 1.434 31.201 29.700 0.111 0.000 1.220 51 E HN -0.271 nan 8.360 nan 0.000 0.426 52 V N 5.205 125.080 119.914 -0.064 0.000 2.398 52 V HA 0.501 4.632 4.120 0.019 0.000 0.286 52 V C -0.177 175.710 176.094 -0.345 0.000 1.026 52 V CA -0.428 61.783 62.300 -0.148 0.000 0.868 52 V CB 1.246 33.011 31.823 -0.098 0.000 0.982 52 V HN 0.529 nan 8.190 nan 0.000 0.443 53 I N 6.552 126.868 120.570 -0.423 0.000 2.439 53 I HA 0.506 4.687 4.170 0.019 0.000 0.285 53 I C -0.947 174.893 176.117 -0.462 0.000 1.021 53 I CA -0.370 60.499 61.300 -0.720 0.000 1.091 53 I CB 1.593 39.095 38.000 -0.831 0.000 1.242 53 I HN 0.325 nan 8.210 nan 0.000 0.439 54 L N 5.600 126.578 121.223 -0.407 0.000 2.404 54 L HA 0.546 4.897 4.340 0.019 0.000 0.272 54 L C 0.528 177.284 176.870 -0.191 0.000 0.980 54 L CA -0.570 54.127 54.840 -0.238 0.000 0.836 54 L CB 2.031 43.993 42.059 -0.161 0.000 1.238 54 L HN 0.680 nan 8.230 nan 0.000 0.408 55 G N 2.102 110.807 108.800 -0.158 0.000 2.406 55 G HA2 0.386 4.357 3.960 0.019 0.000 0.251 55 G HA3 0.386 4.357 3.960 0.019 0.000 0.251 55 G C -0.785 174.070 174.900 -0.074 0.000 1.271 55 G CA 0.023 45.062 45.100 -0.102 0.000 0.859 55 G HN 0.622 nan 8.290 nan 0.000 0.540 56 Q N 1.419 121.190 119.800 -0.048 0.000 2.284 56 Q HA 0.389 4.740 4.340 0.019 0.000 0.269 56 Q C -0.528 175.458 176.000 -0.023 0.000 1.026 56 Q CA -0.805 54.976 55.803 -0.037 0.000 0.831 56 Q CB 2.123 30.843 28.738 -0.031 0.000 1.322 56 Q HN 0.279 nan 8.270 nan 0.000 0.419 57 V N 3.622 123.522 119.914 -0.023 0.000 3.085 57 V HA 0.142 4.273 4.120 0.019 0.000 0.245 57 V C 0.440 176.525 176.094 -0.016 0.000 1.114 57 V CA 0.429 62.718 62.300 -0.019 0.000 1.108 57 V CB 0.320 32.130 31.823 -0.022 0.000 0.798 57 V HN 0.662 nan 8.190 nan 0.000 0.471 58 L N 2.790 124.005 121.223 -0.014 0.000 2.371 58 L HA 0.389 4.740 4.340 0.019 0.000 0.262 58 L C -2.041 174.828 176.870 -0.001 0.000 1.054 58 L CA -0.888 53.947 54.840 -0.008 0.000 0.924 58 L CB 1.192 43.249 42.059 -0.004 0.000 1.295 58 L HN 0.143 nan 8.230 nan 0.000 0.441 59 P HA 0.146 nan 4.420 nan 0.000 0.282 59 P C 0.546 177.849 177.300 0.005 0.000 1.327 59 P CA -0.037 63.065 63.100 0.003 0.000 0.949 59 P CB 0.733 32.432 31.700 -0.002 0.000 1.445 60 A N 0.800 123.623 122.820 0.005 0.000 2.584 60 A HA 0.367 4.699 4.320 0.019 0.000 0.239 60 A C 1.641 179.236 177.584 0.018 0.000 1.043 60 A CA 1.234 53.276 52.037 0.010 0.000 0.756 60 A CB -1.197 17.809 19.000 0.009 0.000 0.963 60 A HN 0.415 nan 8.150 nan 0.000 0.511 61 G N 1.521 110.332 108.800 0.019 0.000 2.284 61 G HA2 -0.334 3.637 3.960 0.019 0.000 0.247 61 G HA3 -0.334 3.637 3.960 0.019 0.000 0.247 61 G C 0.961 175.874 174.900 0.023 0.000 1.012 61 G CA 1.018 46.133 45.100 0.025 0.000 0.618 61 G HN 0.931 nan 8.290 nan 0.000 0.521 62 E N 0.614 120.825 120.200 0.017 0.000 2.208 62 E HA 0.386 4.747 4.350 0.019 0.000 0.193 62 E C 1.357 177.933 176.600 -0.039 0.000 0.988 62 E CA 1.505 57.912 56.400 0.011 0.000 0.828 62 E CB -0.104 29.610 29.700 0.022 0.000 0.763 62 E HN 1.869 nan 8.360 nan 0.000 0.478 63 G N 0.102 108.879 108.800 -0.038 0.000 2.497 63 G HA2 -0.211 3.760 3.960 0.019 0.000 0.686 63 G HA3 -0.211 3.760 3.960 0.019 0.000 0.686 63 G C -1.221 173.646 174.900 -0.056 0.000 1.288 63 G CA -0.520 44.549 45.100 -0.052 0.000 0.899 63 G HN 0.186 nan 8.290 nan 0.000 0.608 64 Q N 0.367 120.141 119.800 -0.044 0.000 2.436 64 Q HA 0.100 4.451 4.340 0.019 0.000 0.326 64 Q C 0.960 176.934 176.000 -0.043 0.000 1.079 64 Q CA 1.076 56.859 55.803 -0.033 0.000 1.049 64 Q CB 0.071 28.794 28.738 -0.025 0.000 1.047 64 Q HN 0.911 nan 8.270 nan 0.000 0.386 65 N N 3.260 121.946 118.700 -0.023 0.000 2.607 65 N HA -0.164 4.587 4.740 0.019 0.000 0.285 65 N C -2.450 173.029 175.510 -0.052 0.000 1.151 65 N CA 0.090 53.132 53.050 -0.013 0.000 0.749 65 N CB -0.097 38.396 38.487 0.010 0.000 0.923 65 N HN 0.382 nan 8.380 nan 0.000 0.552 66 P HA -0.015 nan 4.420 nan 0.000 0.221 66 P C 1.178 178.443 177.300 -0.058 0.000 1.150 66 P CA 1.610 64.639 63.100 -0.119 0.000 0.800 66 P CB 0.015 31.670 31.700 -0.074 0.000 0.787 67 A N 0.443 123.242 122.820 -0.035 0.000 1.927 67 A HA -0.294 4.037 4.320 0.019 0.000 0.220 67 A C 2.407 179.974 177.584 -0.028 0.000 1.185 67 A CA 2.378 54.391 52.037 -0.040 0.000 0.639 67 A CB -1.177 17.786 19.000 -0.062 0.000 0.820 67 A HN 0.050 nan 8.150 nan 0.000 0.451 68 R N -0.108 120.380 120.500 -0.021 0.000 2.075 68 R HA -0.105 4.246 4.340 0.019 0.000 0.232 68 R C 2.272 178.562 176.300 -0.017 0.000 1.126 68 R CA 2.046 58.140 56.100 -0.010 0.000 0.963 68 R CB -0.626 29.672 30.300 -0.003 0.000 0.858 68 R HN 0.719 nan 8.270 nan 0.000 0.435 69 Q N -0.287 119.480 119.800 -0.055 0.000 2.030 69 Q HA -0.156 4.195 4.340 0.019 0.000 0.204 69 Q C 2.173 178.216 176.000 0.071 0.000 0.986 69 Q CA 1.864 57.631 55.803 -0.060 0.000 0.843 69 Q CB -0.364 28.174 28.738 -0.334 0.000 0.904 69 Q HN 0.465 nan 8.270 nan 0.000 0.420 70 A N 1.494 124.377 122.820 0.105 0.000 1.865 70 A HA -0.203 4.128 4.320 0.019 0.000 0.217 70 A C 2.405 180.016 177.584 0.046 0.000 1.191 70 A CA 1.943 54.042 52.037 0.104 0.000 0.623 70 A CB -1.069 17.973 19.000 0.070 0.000 0.826 70 A HN 0.428 nan 8.150 nan 0.000 0.444 71 A N -0.773 122.058 122.820 0.017 0.000 1.892 71 A HA -0.224 4.107 4.320 0.019 0.000 0.218 71 A C 2.273 179.867 177.584 0.016 0.000 1.188 71 A CA 2.276 54.316 52.037 0.006 0.000 0.631 71 A CB -0.564 18.434 19.000 -0.003 0.000 0.822 71 A HN 0.491 nan 8.150 nan 0.000 0.447 72 M N -0.908 118.704 119.600 0.021 0.000 2.067 72 M HA -0.126 4.365 4.480 0.019 0.000 0.260 72 M C 2.203 178.521 176.300 0.030 0.000 1.069 72 M CA 1.898 57.211 55.300 0.022 0.000 1.117 72 M CB -1.005 31.606 32.600 0.018 0.000 1.334 72 M HN 0.496 nan 8.290 nan 0.000 0.407 73 K N 0.153 120.583 120.400 0.049 0.000 2.281 73 K HA -0.086 4.245 4.320 0.019 0.000 0.203 73 K C 1.612 178.230 176.600 0.031 0.000 1.046 73 K CA 1.231 57.549 56.287 0.050 0.000 0.938 73 K CB 0.052 32.601 32.500 0.081 0.000 0.737 73 K HN 0.289 nan 8.250 nan 0.000 0.458 74 A N -0.344 122.492 122.820 0.026 0.000 2.218 74 A HA 0.197 4.528 4.320 0.019 0.000 0.209 74 A C 1.268 178.858 177.584 0.009 0.000 1.168 74 A CA 0.830 52.876 52.037 0.015 0.000 0.804 74 A CB -0.018 18.989 19.000 0.012 0.000 0.834 74 A HN 0.463 nan 8.150 nan 0.000 0.482 75 G N -1.496 107.311 108.800 0.011 0.000 2.159 75 G HA2 -0.175 3.796 3.960 0.019 0.000 0.227 75 G HA3 -0.175 3.796 3.960 0.019 0.000 0.227 75 G C 0.151 175.055 174.900 0.007 0.000 0.986 75 G CA -0.051 45.054 45.100 0.008 0.000 0.651 75 G HN 0.728 nan 8.290 nan 0.000 0.523 76 V N 3.372 123.291 119.914 0.007 0.000 2.599 76 V HA 0.278 4.409 4.120 0.019 0.000 0.300 76 V C -0.616 175.483 176.094 0.008 0.000 1.034 76 V CA -0.486 61.818 62.300 0.006 0.000 1.115 76 V CB 0.698 32.524 31.823 0.005 0.000 0.934 76 V HN 0.346 nan 8.190 nan 0.000 0.485 77 P HA -0.001 nan 4.420 nan 0.000 0.268 77 P C 0.305 177.612 177.300 0.011 0.000 1.208 77 P CA -0.139 62.966 63.100 0.009 0.000 0.777 77 P CB 0.472 32.176 31.700 0.008 0.000 0.875 78 Q N 0.511 120.317 119.800 0.010 0.000 2.466 78 Q HA -0.072 4.279 4.340 0.019 0.000 0.210 78 Q C 0.318 176.326 176.000 0.013 0.000 0.961 78 Q CA 0.924 56.734 55.803 0.012 0.000 0.953 78 Q CB -0.160 28.584 28.738 0.009 0.000 1.011 78 Q HN 0.341 nan 8.270 nan 0.000 0.516 79 E N 1.237 121.444 120.200 0.013 0.000 2.299 79 E HA 0.165 4.527 4.350 0.019 0.000 0.193 79 E C 0.366 176.977 176.600 0.018 0.000 0.998 79 E CA 0.707 57.114 56.400 0.013 0.000 0.851 79 E CB 0.275 29.981 29.700 0.010 0.000 0.795 79 E HN 0.519 nan 8.360 nan 0.000 0.492 80 A N 0.410 123.243 122.820 0.021 0.000 2.257 80 A HA 0.577 4.908 4.320 0.019 0.000 0.289 80 A C 0.453 178.062 177.584 0.042 0.000 1.095 80 A CA -0.139 51.916 52.037 0.029 0.000 0.836 80 A CB 0.416 19.431 19.000 0.024 0.000 1.111 80 A HN 0.156 nan 8.150 nan 0.000 0.497 81 T N -2.579 112.014 114.554 0.065 0.000 2.932 81 T HA 0.797 5.158 4.350 0.019 0.000 0.289 81 T C -0.537 174.242 174.700 0.131 0.000 1.039 81 T CA -0.095 62.067 62.100 0.103 0.000 1.024 81 T CB 1.719 70.665 68.868 0.129 0.000 1.090 81 T HN 2.023 nan 8.240 nan 0.000 0.496 82 A N 2.100 125.024 122.820 0.173 0.000 2.488 82 A HA 0.741 5.072 4.320 0.019 0.000 0.295 82 A C -1.339 176.387 177.584 0.237 0.000 1.045 82 A CA -1.055 51.050 52.037 0.114 0.000 0.703 82 A CB 1.209 20.225 19.000 0.027 0.000 1.271 82 A HN 1.023 nan 8.150 nan 0.000 0.400 83 W N 1.279 122.564 121.300 -0.025 0.000 3.075 83 W HA 0.765 5.443 4.660 0.031 0.000 0.334 83 W C -0.255 176.247 176.519 -0.028 0.000 1.243 83 W CA -0.993 56.336 57.345 -0.026 0.000 1.170 83 W CB 1.020 30.465 29.460 -0.026 0.000 1.452 83 W HN 1.162 nan 8.180 nan 0.000 0.572 84 G N 1.076 109.982 108.800 0.177 0.000 2.489 84 G HA2 0.816 4.787 3.960 0.019 0.000 0.327 84 G HA3 0.816 4.787 3.960 0.019 0.000 0.327 84 G C -1.196 173.791 174.900 0.145 0.000 1.189 84 G CA -1.043 44.073 45.100 0.027 0.000 0.962 84 G HN 0.537 nan 8.290 nan 0.000 0.486 85 M N -0.526 119.098 119.600 0.040 0.000 2.683 85 M HA 0.652 5.143 4.480 0.019 0.000 0.274 85 M C -1.309 175.009 176.300 0.030 0.000 1.272 85 M CA -1.243 54.114 55.300 0.096 0.000 0.833 85 M CB 2.188 34.895 32.600 0.178 0.000 1.708 85 M HN 0.373 nan 8.290 nan 0.000 0.463 86 N N 0.494 119.219 118.700 0.041 0.000 2.558 86 N HA 0.353 5.104 4.740 0.019 0.000 0.285 86 N C -1.783 173.744 175.510 0.028 0.000 1.112 86 N CA -0.139 52.922 53.050 0.019 0.000 0.857 86 N CB 1.721 40.218 38.487 0.015 0.000 1.376 86 N HN 0.909 nan 8.380 nan 0.000 0.526 87 Q N 4.502 124.314 119.800 0.021 0.000 2.158 87 Q HA 0.336 4.687 4.340 0.019 0.000 0.306 87 Q C -0.028 175.986 176.000 0.024 0.000 0.878 87 Q CA -0.366 55.457 55.803 0.034 0.000 1.136 87 Q CB 0.035 28.800 28.738 0.046 0.000 1.253 87 Q HN 0.791 nan 8.270 nan 0.000 0.441 88 L N -2.120 119.109 121.223 0.010 0.000 7.010 88 L HA -0.534 3.817 4.340 0.019 0.000 0.053 88 L C 1.531 178.394 176.870 -0.011 0.000 1.604 88 L CA 1.391 56.233 54.840 0.003 0.000 1.640 88 L CB -1.545 40.525 42.059 0.019 0.000 2.749 88 L HN 0.356 nan 8.230 nan 0.000 1.088 89 C N 0.120 119.415 119.300 -0.008 0.000 2.391 89 C HA -0.182 4.290 4.460 0.019 0.000 0.276 89 C C 2.369 177.309 174.990 -0.083 0.000 1.217 89 C CA 1.382 60.365 59.018 -0.059 0.000 1.766 89 C CB -1.831 25.887 27.740 -0.037 0.000 2.046 89 C HN 0.902 nan 8.230 nan 0.000 0.475 90 G N -0.478 108.305 108.800 -0.027 0.000 2.708 90 G HA2 -0.041 3.930 3.960 0.019 0.000 0.210 90 G HA3 -0.041 3.930 3.960 0.019 0.000 0.210 90 G C 1.574 176.456 174.900 -0.030 0.000 1.141 90 G CA 0.888 45.979 45.100 -0.016 0.000 0.788 90 G HN 0.557 nan 8.290 nan 0.000 0.531 91 S N 0.686 116.360 115.700 -0.043 0.000 2.343 91 S HA -0.084 4.398 4.470 0.019 0.000 0.219 91 S C 2.611 177.163 174.600 -0.079 0.000 1.033 91 S CA 1.274 59.444 58.200 -0.050 0.000 1.014 91 S CB -0.634 62.537 63.200 -0.049 0.000 0.915 91 S HN 0.499 nan 8.310 nan 0.000 0.435 92 G N 0.848 109.595 108.800 -0.087 0.000 2.499 92 G HA2 -0.180 3.791 3.960 0.019 0.000 0.221 92 G HA3 -0.180 3.791 3.960 0.019 0.000 0.221 92 G C 1.300 176.144 174.900 -0.094 0.000 1.109 92 G CA 0.869 45.911 45.100 -0.096 0.000 0.749 92 G HN 0.384 nan 8.290 nan 0.000 0.568 93 L N -0.385 120.791 121.223 -0.079 0.000 2.316 93 L HA 0.412 4.763 4.340 0.019 0.000 0.207 93 L C 2.577 179.388 176.870 -0.099 0.000 1.070 93 L CA 0.916 55.715 54.840 -0.069 0.000 0.820 93 L CB -0.422 41.621 42.059 -0.027 0.000 0.992 93 L HN 0.140 nan 8.230 nan 0.000 0.466 94 R N 0.397 120.844 120.500 -0.089 0.000 2.105 94 R HA -0.114 4.237 4.340 0.019 0.000 0.239 94 R C 2.126 178.292 176.300 -0.224 0.000 1.135 94 R CA 1.736 57.744 56.100 -0.152 0.000 0.967 94 R CB -0.724 29.538 30.300 -0.064 0.000 0.861 94 R HN 0.421 nan 8.270 nan 0.000 0.442 95 A N -0.330 122.383 122.820 -0.179 0.000 1.908 95 A HA -0.126 4.206 4.320 0.019 0.000 0.218 95 A C 2.287 179.737 177.584 -0.223 0.000 1.181 95 A CA 1.855 53.761 52.037 -0.218 0.000 0.627 95 A CB -0.745 18.120 19.000 -0.223 0.000 0.818 95 A HN 0.196 nan 8.150 nan 0.000 0.445 96 V N -0.300 119.499 119.914 -0.192 0.000 2.490 96 V HA -0.238 3.893 4.120 0.019 0.000 0.250 96 V C 2.918 178.876 176.094 -0.227 0.000 1.061 96 V CA 1.886 64.082 62.300 -0.172 0.000 1.064 96 V CB -1.207 30.540 31.823 -0.126 0.000 0.670 96 V HN 0.635 nan 8.190 nan 0.000 0.461 97 A N -0.137 122.475 122.820 -0.348 0.000 1.874 97 A HA -0.025 4.307 4.320 0.019 0.000 0.214 97 A C 2.165 179.452 177.584 -0.495 0.000 1.189 97 A CA 1.249 52.925 52.037 -0.601 0.000 0.615 97 A CB -0.444 17.859 19.000 -1.162 0.000 0.830 97 A HN 0.466 nan 8.150 nan 0.000 0.443 98 L N -0.252 120.753 121.223 -0.364 0.000 2.079 98 L HA -0.142 4.209 4.340 0.019 0.000 0.210 98 L C 2.802 179.630 176.870 -0.069 0.000 1.081 98 L CA 1.150 55.901 54.840 -0.148 0.000 0.752 98 L CB -0.789 41.280 42.059 0.016 0.000 0.896 98 L HN 0.482 nan 8.230 nan 0.000 0.433 99 G N -0.524 108.206 108.800 -0.117 0.000 2.446 99 G HA2 -0.321 3.651 3.960 0.019 0.000 0.217 99 G HA3 -0.321 3.651 3.960 0.019 0.000 0.217 99 G C 1.621 176.481 174.900 -0.066 0.000 1.168 99 G CA 0.818 45.871 45.100 -0.079 0.000 0.771 99 G HN 0.222 nan 8.290 nan 0.000 0.551 100 M N 0.081 119.614 119.600 -0.111 0.000 2.106 100 M HA -0.158 4.333 4.480 0.019 0.000 0.259 100 M C 2.640 178.912 176.300 -0.046 0.000 1.068 100 M CA 1.835 57.085 55.300 -0.083 0.000 1.100 100 M CB -0.328 32.198 32.600 -0.123 0.000 1.351 100 M HN 0.317 nan 8.290 nan 0.000 0.404 101 Q N -0.309 119.456 119.800 -0.057 0.000 2.084 101 Q HA -0.219 4.133 4.340 0.019 0.000 0.202 101 Q C 2.088 178.100 176.000 0.020 0.000 0.978 101 Q CA 1.658 57.462 55.803 0.000 0.000 0.844 101 Q CB -0.059 28.684 28.738 0.009 0.000 0.898 101 Q HN 0.535 nan 8.270 nan 0.000 0.426 102 Q N 0.376 120.192 119.800 0.027 0.000 2.029 102 Q HA -0.218 4.133 4.340 0.019 0.000 0.209 102 Q C 2.154 178.169 176.000 0.025 0.000 0.999 102 Q CA 1.643 57.470 55.803 0.040 0.000 0.857 102 Q CB -0.569 28.204 28.738 0.059 0.000 0.926 102 Q HN 0.481 nan 8.270 nan 0.000 0.415 103 I N 0.699 121.278 120.570 0.015 0.000 2.202 103 I HA -0.249 3.932 4.170 0.019 0.000 0.242 103 I C 2.480 178.605 176.117 0.014 0.000 1.091 103 I CA 0.935 62.242 61.300 0.012 0.000 1.368 103 I CB -0.647 37.355 38.000 0.004 0.000 1.058 103 I HN 0.093 nan 8.210 nan 0.000 0.410 104 A N 1.308 124.137 122.820 0.016 0.000 1.896 104 A HA -0.322 4.009 4.320 0.019 0.000 0.220 104 A C 2.416 180.014 177.584 0.023 0.000 1.206 104 A CA 3.162 55.213 52.037 0.023 0.000 0.647 104 A CB -1.512 17.509 19.000 0.034 0.000 0.828 104 A HN 0.557 nan 8.150 nan 0.000 0.455 105 T N -3.766 110.803 114.554 0.024 0.000 3.085 105 T HA 0.383 4.744 4.350 0.019 0.000 0.263 105 T C 1.209 175.919 174.700 0.016 0.000 1.127 105 T CA 1.060 63.173 62.100 0.022 0.000 1.103 105 T CB -0.336 68.545 68.868 0.023 0.000 0.921 105 T HN 2.017 nan 8.240 nan 0.000 0.510 106 G N 1.313 110.122 108.800 0.016 0.000 2.545 106 G HA2 -0.124 3.847 3.960 0.019 0.000 0.279 106 G HA3 -0.124 3.847 3.960 0.019 0.000 0.279 106 G C -0.141 174.766 174.900 0.012 0.000 1.131 106 G CA 0.030 45.137 45.100 0.013 0.000 1.100 106 G HN 0.508 nan 8.290 nan 0.000 0.525 107 D N -0.851 119.558 120.400 0.015 0.000 2.530 107 D HA 0.471 5.122 4.640 0.019 0.000 0.253 107 D C 0.776 177.089 176.300 0.021 0.000 1.338 107 D CA 0.909 54.917 54.000 0.015 0.000 0.806 107 D CB 1.035 41.842 40.800 0.012 0.000 1.160 107 D HN 1.242 nan 8.370 nan 0.000 0.514 108 A N -0.531 122.302 122.820 0.022 0.000 2.601 108 A HA 0.586 4.917 4.320 0.019 0.000 0.291 108 A C -0.070 177.524 177.584 0.016 0.000 1.075 108 A CA -0.296 51.755 52.037 0.023 0.000 0.671 108 A CB 1.329 20.350 19.000 0.035 0.000 1.277 108 A HN -0.129 nan 8.150 nan 0.000 0.417 109 S N -0.571 115.137 115.700 0.013 0.000 2.665 109 S HA 0.420 4.901 4.470 0.019 0.000 0.240 109 S C 0.119 174.721 174.600 0.004 0.000 1.081 109 S CA 0.508 58.713 58.200 0.008 0.000 0.887 109 S CB 0.208 63.413 63.200 0.007 0.000 0.805 109 S HN 0.535 nan 8.310 nan 0.000 0.486 110 I N 2.726 123.298 120.570 0.004 0.000 2.531 110 I HA 0.368 4.549 4.170 0.019 0.000 0.283 110 I C -1.634 174.479 176.117 -0.006 0.000 1.083 110 I CA -0.311 60.987 61.300 -0.002 0.000 1.071 110 I CB 1.781 39.780 38.000 -0.001 0.000 1.210 110 I HN 0.067 nan 8.210 nan 0.000 0.450 111 I N 6.613 127.173 120.570 -0.016 0.000 2.530 111 I HA 0.454 4.636 4.170 0.019 0.000 0.297 111 I C -0.177 175.913 176.117 -0.045 0.000 1.011 111 I CA -0.925 60.358 61.300 -0.029 0.000 1.107 111 I CB 2.258 40.236 38.000 -0.036 0.000 1.285 111 I HN 0.071 nan 8.210 nan 0.000 0.436 112 V N 4.825 124.704 119.914 -0.059 0.000 2.398 112 V HA 0.774 4.906 4.120 0.019 0.000 0.286 112 V C 0.147 176.174 176.094 -0.111 0.000 1.026 112 V CA -0.388 61.871 62.300 -0.069 0.000 0.868 112 V CB 1.556 33.346 31.823 -0.055 0.000 0.982 112 V HN 0.912 nan 8.190 nan 0.000 0.443 113 A N 3.703 126.456 122.820 -0.113 0.000 2.449 113 A HA 1.032 5.363 4.320 0.019 0.000 0.302 113 A C 0.081 177.587 177.584 -0.129 0.000 1.048 113 A CA 0.182 52.126 52.037 -0.155 0.000 0.708 113 A CB 2.102 21.004 19.000 -0.163 0.000 1.274 113 A HN 1.306 nan 8.150 nan 0.000 0.410 114 G N -0.342 108.368 108.800 -0.149 0.000 2.539 114 G HA2 0.710 4.681 3.960 0.019 0.000 0.138 114 G HA3 0.710 4.681 3.960 0.019 0.000 0.138 114 G C -0.207 174.616 174.900 -0.127 0.000 1.148 114 G CA 0.477 45.507 45.100 -0.117 0.000 1.057 114 G HN 2.066 nan 8.290 nan 0.000 0.511 115 G N -0.541 108.196 108.800 -0.106 0.000 2.646 115 G HA2 0.719 4.690 3.960 0.019 0.000 0.291 115 G HA3 0.719 4.690 3.960 0.019 0.000 0.291 115 G C -0.785 174.060 174.900 -0.092 0.000 1.445 115 G CA 0.148 45.186 45.100 -0.102 0.000 0.814 115 G HN 1.532 nan 8.290 nan 0.000 0.495 116 M N -0.384 119.164 119.600 -0.086 0.000 2.520 116 M HA 0.943 5.434 4.480 0.019 0.000 0.283 116 M C -1.832 174.423 176.300 -0.074 0.000 1.237 116 M CA -0.930 54.316 55.300 -0.089 0.000 0.885 116 M CB 2.724 35.270 32.600 -0.090 0.000 1.727 116 M HN 0.525 nan 8.290 nan 0.000 0.468 117 E N 0.612 120.764 120.200 -0.079 0.000 2.363 117 E HA 0.509 4.870 4.350 0.019 0.000 0.281 117 E C -2.009 174.562 176.600 -0.049 0.000 0.953 117 E CA -0.236 56.133 56.400 -0.052 0.000 0.778 117 E CB 2.513 32.188 29.700 -0.042 0.000 1.220 117 E HN 0.753 nan 8.360 nan 0.000 0.431 118 S N 4.581 120.269 115.700 -0.020 0.000 2.542 118 S HA 0.290 4.771 4.470 0.019 0.000 0.245 118 S C 0.457 175.091 174.600 0.057 0.000 1.325 118 S CA -0.417 57.787 58.200 0.006 0.000 1.176 118 S CB 0.134 63.325 63.200 -0.015 0.000 1.045 118 S HN 0.696 nan 8.310 nan 0.000 0.481 119 M N 2.145 121.804 119.600 0.099 0.000 2.476 119 M HA -0.012 4.479 4.480 0.019 0.000 0.262 119 M C 1.912 178.413 176.300 0.335 0.000 1.079 119 M CA 0.810 56.213 55.300 0.170 0.000 1.104 119 M CB -0.197 32.473 32.600 0.117 0.000 1.409 119 M HN 0.551 nan 8.290 nan 0.000 0.467 120 S N 0.067 115.896 115.700 0.216 0.000 2.414 120 S HA 0.082 4.563 4.470 0.019 0.000 0.227 120 S C 1.642 176.243 174.600 0.002 0.000 1.022 120 S CA 0.851 59.056 58.200 0.009 0.000 0.958 120 S CB 0.034 63.189 63.200 -0.076 0.000 0.797 120 S HN 0.402 nan 8.310 nan 0.000 0.493 121 M N 1.399 121.022 119.600 0.039 0.000 2.563 121 M HA 0.324 4.815 4.480 0.019 0.000 0.231 121 M C 0.669 176.993 176.300 0.040 0.000 1.136 121 M CA -0.330 54.987 55.300 0.029 0.000 1.026 121 M CB -1.489 31.126 32.600 0.025 0.000 1.597 121 M HN 0.136 nan 8.290 nan 0.000 0.495 122 A N 2.819 125.672 122.820 0.055 0.000 2.462 122 A HA 0.456 4.787 4.320 0.019 0.000 0.243 122 A C -2.046 175.546 177.584 0.013 0.000 1.076 122 A CA -0.590 51.464 52.037 0.029 0.000 0.773 122 A CB -0.519 18.496 19.000 0.024 0.000 1.010 122 A HN 0.171 nan 8.150 nan 0.000 0.493 123 P HA 0.514 nan 4.420 nan 0.000 0.287 123 P C -1.142 176.132 177.300 -0.043 0.000 1.292 123 P CA -0.528 62.594 63.100 0.036 0.000 0.879 123 P CB 0.940 32.673 31.700 0.057 0.000 1.214 124 H N -1.074 118.028 119.070 0.053 0.000 2.481 124 H HA 0.507 5.075 4.556 0.019 0.000 0.339 124 H C 0.497 175.865 175.328 0.067 0.000 1.131 124 H CA 0.182 56.265 56.048 0.059 0.000 1.301 124 H CB 0.557 30.351 29.762 0.054 0.000 1.476 124 H HN 0.668 nan 8.280 nan 0.000 0.529 125 C N 0.707 120.114 119.300 0.177 0.000 3.335 125 C HA 0.994 5.465 4.460 0.019 0.000 0.356 125 C C -1.159 173.937 174.990 0.178 0.000 1.570 125 C CA -0.309 58.797 59.018 0.146 0.000 1.271 125 C CB 0.829 28.624 27.740 0.092 0.000 1.873 125 C HN 1.097 nan 8.230 nan 0.000 0.439 126 A N 0.072 122.989 122.820 0.161 0.000 2.596 126 A HA 0.529 4.860 4.320 0.019 0.000 0.305 126 A C -1.198 176.445 177.584 0.100 0.000 1.032 126 A CA -0.162 51.980 52.037 0.174 0.000 0.776 126 A CB -0.032 19.158 19.000 0.316 0.000 1.253 126 A HN 1.627 nan 8.150 nan 0.000 0.402 127 H N 4.124 123.173 119.070 -0.035 0.000 2.969 127 H HA 0.459 5.026 4.556 0.019 0.000 0.269 127 H C -0.623 174.624 175.328 -0.134 0.000 1.223 127 H CA -0.237 55.773 56.048 -0.063 0.000 1.400 127 H CB 0.357 30.092 29.762 -0.044 0.000 1.500 127 H HN 0.537 nan 8.280 nan 0.000 0.486 128 L N 4.710 125.769 121.223 -0.274 0.000 2.818 128 L HA 0.195 4.546 4.340 0.019 0.000 0.243 128 L C 2.102 178.794 176.870 -0.298 0.000 1.185 128 L CA -0.128 54.501 54.840 -0.351 0.000 0.988 128 L CB 0.088 42.009 42.059 -0.230 0.000 1.292 128 L HN 0.549 nan 8.230 nan 0.000 0.519 129 R N 0.755 121.055 120.500 -0.334 0.000 2.064 129 R HA -0.057 4.294 4.340 0.019 0.000 0.228 129 R C 2.350 178.544 176.300 -0.177 0.000 1.144 129 R CA 1.689 57.687 56.100 -0.170 0.000 0.932 129 R CB -0.540 29.742 30.300 -0.031 0.000 0.833 129 R HN 0.374 nan 8.270 nan 0.000 0.429 130 G N -0.241 108.413 108.800 -0.243 0.000 2.422 130 G HA2 0.067 4.038 3.960 0.019 0.000 0.218 130 G HA3 0.067 4.038 3.960 0.019 0.000 0.218 130 G C 0.473 175.269 174.900 -0.174 0.000 1.146 130 G CA 0.669 45.671 45.100 -0.165 0.000 0.769 130 G HN 0.682 nan 8.290 nan 0.000 0.547 131 G N -1.691 106.953 108.800 -0.259 0.000 2.731 131 G HA2 0.049 4.020 3.960 0.019 0.000 0.686 131 G HA3 0.049 4.020 3.960 0.019 0.000 0.686 131 G C -0.502 174.276 174.900 -0.203 0.000 1.395 131 G CA -0.465 44.494 45.100 -0.235 0.000 0.870 131 G HN 0.934 nan 8.290 nan 0.000 0.591 132 V N 3.336 123.124 119.914 -0.210 0.000 2.385 132 V HA 0.276 4.407 4.120 0.019 0.000 0.269 132 V C 1.636 177.706 176.094 -0.041 0.000 1.043 132 V CA -0.050 62.187 62.300 -0.105 0.000 0.906 132 V CB 1.356 33.146 31.823 -0.054 0.000 0.995 132 V HN 0.841 nan 8.190 nan 0.000 0.467 133 K N 4.227 124.612 120.400 -0.025 0.000 2.097 133 K HA 0.034 4.365 4.320 0.019 0.000 0.205 133 K C 0.349 176.956 176.600 0.012 0.000 1.050 133 K CA 1.355 57.636 56.287 -0.010 0.000 0.938 133 K CB -0.009 32.485 32.500 -0.010 0.000 0.718 133 K HN 0.843 nan 8.250 nan 0.000 0.442 134 M N -3.371 116.244 119.600 0.025 0.000 2.694 134 M HA 0.495 4.986 4.480 0.019 0.000 0.276 134 M C -0.574 175.758 176.300 0.053 0.000 1.167 134 M CA -0.465 54.858 55.300 0.039 0.000 0.849 134 M CB 2.111 34.727 32.600 0.026 0.000 1.705 134 M HN 0.108 nan 8.290 nan 0.000 0.504 135 G N 0.788 109.623 108.800 0.059 0.000 2.710 135 G HA2 0.019 3.990 3.960 0.019 0.000 0.668 135 G HA3 0.019 3.990 3.960 0.019 0.000 0.668 135 G C -1.872 173.090 174.900 0.102 0.000 1.320 135 G CA -0.407 44.732 45.100 0.064 0.000 0.860 135 G HN 1.004 nan 8.290 nan 0.000 0.538 136 D N -0.026 120.424 120.400 0.084 0.000 2.193 136 D HA 0.656 5.307 4.640 0.019 0.000 0.249 136 D C 0.288 176.684 176.300 0.160 0.000 1.034 136 D CA 0.342 54.385 54.000 0.071 0.000 0.902 136 D CB 1.351 42.144 40.800 -0.011 0.000 1.182 136 D HN 0.541 nan 8.370 nan 0.000 0.436 137 F N -1.283 118.674 119.950 0.011 0.000 2.579 137 F HA 0.587 5.125 4.527 0.018 0.000 0.324 137 F C 0.016 175.831 175.800 0.025 0.000 1.058 137 F CA -1.273 56.738 58.000 0.017 0.000 0.944 137 F CB 1.065 40.073 39.000 0.013 0.000 1.245 137 F HN -0.118 nan 8.300 nan 0.000 0.477 138 K N 1.898 122.358 120.400 0.100 0.000 2.144 138 K HA 0.388 4.719 4.320 0.019 0.000 0.270 138 K C -0.529 176.131 176.600 0.101 0.000 1.005 138 K CA -0.772 55.523 56.287 0.014 0.000 0.932 138 K CB 0.893 33.434 32.500 0.069 0.000 1.021 138 K HN 0.581 nan 8.250 nan 0.000 0.462 139 M N 4.258 123.872 119.600 0.022 0.000 2.084 139 M HA 0.237 4.728 4.480 0.019 0.000 0.351 139 M C -0.472 175.944 176.300 0.192 0.000 1.240 139 M CA -0.589 54.793 55.300 0.137 0.000 1.083 139 M CB 0.588 33.230 32.600 0.069 0.000 1.593 139 M HN 0.389 nan 8.290 nan 0.000 0.463 140 I N 2.493 123.176 120.570 0.188 0.000 2.428 140 I HA 0.146 4.327 4.170 0.019 0.000 0.289 140 I C 0.450 176.609 176.117 0.070 0.000 1.019 140 I CA -0.474 60.905 61.300 0.132 0.000 1.351 140 I CB 0.572 38.624 38.000 0.086 0.000 1.412 140 I HN 0.474 nan 8.210 nan 0.000 0.513 141 D N 4.317 124.708 120.400 -0.015 0.000 2.325 141 D HA 0.070 4.721 4.640 0.019 0.000 0.251 141 D C 1.277 177.497 176.300 -0.133 0.000 1.196 141 D CA -0.061 53.782 54.000 -0.262 0.000 0.866 141 D CB 1.189 41.892 40.800 -0.161 0.000 1.101 141 D HN 0.671 nan 8.370 nan 0.000 0.476 142 T N 1.332 115.803 114.554 -0.138 0.000 2.962 142 T HA -0.177 4.184 4.350 0.019 0.000 0.270 142 T C 1.973 176.634 174.700 -0.064 0.000 1.088 142 T CA 0.613 62.671 62.100 -0.071 0.000 1.127 142 T CB -0.085 68.754 68.868 -0.048 0.000 0.883 142 T HN 0.475 nan 8.240 nan 0.000 0.493 143 M N 0.821 120.377 119.600 -0.072 0.000 2.059 143 M HA -0.012 4.479 4.480 0.019 0.000 0.259 143 M C 2.067 178.329 176.300 -0.063 0.000 1.072 143 M CA 1.781 57.053 55.300 -0.047 0.000 1.117 143 M CB -0.234 32.357 32.600 -0.016 0.000 1.320 143 M HN 0.135 nan 8.290 nan 0.000 0.408 144 I N 0.425 120.956 120.570 -0.065 0.000 2.179 144 I HA -0.274 3.907 4.170 0.019 0.000 0.242 144 I C 2.410 178.463 176.117 -0.107 0.000 1.088 144 I CA 1.506 62.754 61.300 -0.087 0.000 1.357 144 I CB -1.215 36.762 38.000 -0.039 0.000 1.051 144 I HN 0.373 nan 8.210 nan 0.000 0.409 145 K N 1.498 121.853 120.400 -0.075 0.000 1.984 145 K HA -0.161 4.170 4.320 0.019 0.000 0.209 145 K C 1.611 178.163 176.600 -0.081 0.000 1.046 145 K CA 1.771 58.016 56.287 -0.070 0.000 0.934 145 K CB -0.148 32.326 32.500 -0.044 0.000 0.717 145 K HN 0.189 nan 8.250 nan 0.000 0.438 146 D N -1.479 118.880 120.400 -0.068 0.000 2.333 146 D HA 0.058 4.709 4.640 0.019 0.000 0.208 146 D C 1.383 177.646 176.300 -0.062 0.000 0.984 146 D CA 1.095 55.057 54.000 -0.063 0.000 0.873 146 D CB 0.705 41.477 40.800 -0.046 0.000 0.935 146 D HN 0.490 nan 8.370 nan 0.000 0.521 147 G N -0.340 108.420 108.800 -0.068 0.000 2.728 147 G HA2 0.149 4.120 3.960 0.019 0.000 0.203 147 G HA3 0.149 4.120 3.960 0.019 0.000 0.203 147 G C 1.117 175.976 174.900 -0.068 0.000 1.073 147 G CA -0.103 44.962 45.100 -0.059 0.000 0.778 147 G HN 0.158 nan 8.290 nan 0.000 0.553 148 L N 1.323 122.476 121.223 -0.117 0.000 3.267 148 L HA 0.360 4.711 4.340 0.019 0.000 0.289 148 L C -0.485 176.216 176.870 -0.282 0.000 1.260 148 L CA 0.118 54.857 54.840 -0.168 0.000 1.034 148 L CB 1.384 43.309 42.059 -0.223 0.000 1.413 148 L HN -0.064 nan 8.230 nan 0.000 0.594 149 T N -0.824 113.618 114.554 -0.187 0.000 3.011 149 T HA 0.148 4.509 4.350 0.019 0.000 0.303 149 T C -0.932 173.694 174.700 -0.124 0.000 0.997 149 T CA -0.531 61.465 62.100 -0.173 0.000 1.007 149 T CB 2.464 71.228 68.868 -0.174 0.000 1.017 149 T HN -0.037 nan 8.240 nan 0.000 0.443 150 D N 2.156 122.506 120.400 -0.083 0.000 2.390 150 D HA 0.420 5.071 4.640 0.019 0.000 0.249 150 D C 1.069 177.223 176.300 -0.242 0.000 1.144 150 D CA -0.241 53.676 54.000 -0.137 0.000 0.880 150 D CB 0.975 41.763 40.800 -0.019 0.000 1.182 150 D HN 0.555 nan 8.370 nan 0.000 0.451 151 A N 3.395 125.967 122.820 -0.414 0.000 2.169 151 A HA 0.017 4.348 4.320 0.019 0.000 0.212 151 A C 1.337 178.671 177.584 -0.416 0.000 1.153 151 A CA 0.425 52.208 52.037 -0.423 0.000 0.756 151 A CB -0.446 18.284 19.000 -0.449 0.000 0.813 151 A HN 0.590 nan 8.150 nan 0.000 0.471 152 F N -1.590 118.250 119.950 -0.183 0.000 2.123 152 F HA 0.034 4.572 4.527 0.018 0.000 0.289 152 F C 1.734 177.225 175.800 -0.515 0.000 1.099 152 F CA 0.953 58.744 58.000 -0.349 0.000 1.234 152 F CB -1.000 37.755 39.000 -0.408 0.000 1.034 152 F HN 0.266 nan 8.300 nan 0.000 0.479 153 Y N -0.403 119.802 120.300 -0.157 0.000 2.466 153 Y HA 0.370 4.930 4.550 0.018 0.000 0.272 153 Y C 2.034 177.590 175.900 -0.572 0.000 1.169 153 Y CA 0.237 58.098 58.100 -0.398 0.000 1.285 153 Y CB -0.227 37.870 38.460 -0.605 0.000 1.078 153 Y HN 0.257 nan 8.280 nan 0.000 0.523 154 G N -0.206 108.399 108.800 -0.326 0.000 2.245 154 G HA2 -0.382 3.589 3.960 0.019 0.000 0.264 154 G HA3 -0.382 3.589 3.960 0.019 0.000 0.264 154 G C 0.144 174.984 174.900 -0.100 0.000 0.985 154 G CA 0.569 45.561 45.100 -0.180 0.000 0.625 154 G HN 0.467 nan 8.290 nan 0.000 0.536 155 Y N 0.002 120.359 120.300 0.094 0.000 2.289 155 Y HA 0.761 5.322 4.550 0.018 0.000 0.332 155 Y C 0.985 176.922 175.900 0.061 0.000 1.324 155 Y CA -2.022 56.127 58.100 0.080 0.000 1.478 155 Y CB -0.011 38.491 38.460 0.070 0.000 1.378 155 Y HN 0.302 nan 8.280 nan 0.000 0.558 156 H N 1.281 120.485 119.070 0.222 0.000 2.871 156 H HA 0.004 4.571 4.556 0.018 0.000 0.377 156 H C 1.003 176.345 175.328 0.024 0.000 1.307 156 H CA 0.415 56.501 56.048 0.063 0.000 1.449 156 H CB 0.869 30.610 29.762 -0.034 0.000 1.452 156 H HN 0.777 nan 8.280 nan 0.000 0.619 157 M N 2.191 121.880 119.600 0.148 0.000 2.476 157 M HA -0.055 4.436 4.480 0.019 0.000 0.262 157 M C 2.229 178.544 176.300 0.025 0.000 1.079 157 M CA 1.076 56.489 55.300 0.188 0.000 1.104 157 M CB -1.149 31.566 32.600 0.192 0.000 1.409 157 M HN 0.770 nan 8.290 nan 0.000 0.467 158 G N -0.260 108.449 108.800 -0.153 0.000 2.422 158 G HA2 -0.175 3.796 3.960 0.019 0.000 0.218 158 G HA3 -0.175 3.796 3.960 0.019 0.000 0.218 158 G C 1.543 175.752 174.900 -1.152 0.000 1.146 158 G CA 1.310 45.467 45.100 -1.572 0.000 0.769 158 G HN 0.369 nan 8.290 nan 0.000 0.547 159 T N 1.291 115.451 114.554 -0.656 0.000 2.777 159 T HA -0.143 4.219 4.350 0.019 0.000 0.266 159 T C 2.771 177.151 174.700 -0.534 0.000 1.040 159 T CA 2.005 63.796 62.100 -0.514 0.000 1.141 159 T CB -0.605 67.925 68.868 -0.562 0.000 0.868 159 T HN 0.573 nan 8.240 nan 0.000 0.444 160 T N 0.537 114.852 114.554 -0.398 0.000 2.996 160 T HA 0.069 4.430 4.350 0.019 0.000 0.271 160 T C 2.022 176.517 174.700 -0.342 0.000 1.126 160 T CA 0.947 62.888 62.100 -0.264 0.000 1.103 160 T CB -0.372 68.467 68.868 -0.049 0.000 0.870 160 T HN 0.341 nan 8.240 nan 0.000 0.528 161 A N 1.559 124.027 122.820 -0.587 0.000 1.935 161 A HA 0.068 4.399 4.320 0.019 0.000 0.214 161 A C 2.463 179.844 177.584 -0.339 0.000 1.178 161 A CA 0.653 52.320 52.037 -0.616 0.000 0.640 161 A CB -0.264 17.987 19.000 -1.248 0.000 0.825 161 A HN 0.394 nan 8.150 nan 0.000 0.447 162 E N 0.807 120.820 120.200 -0.312 0.000 2.110 162 E HA -0.156 4.205 4.350 0.019 0.000 0.193 162 E C 1.558 178.065 176.600 -0.156 0.000 0.988 162 E CA 0.806 57.094 56.400 -0.185 0.000 0.804 162 E CB -0.382 29.218 29.700 -0.166 0.000 0.745 162 E HN 0.535 nan 8.360 nan 0.000 0.458 163 N N 0.735 119.315 118.700 -0.200 0.000 2.007 163 N HA -0.146 4.605 4.740 0.019 0.000 0.197 163 N C 2.118 177.605 175.510 -0.038 0.000 1.050 163 N CA 1.228 54.196 53.050 -0.137 0.000 0.856 163 N CB -0.609 37.780 38.487 -0.163 0.000 1.050 163 N HN 0.007 nan 8.380 nan 0.000 0.423 164 V N 2.022 121.927 119.914 -0.015 0.000 2.332 164 V HA -0.265 3.866 4.120 0.019 0.000 0.248 164 V C 2.478 178.643 176.094 0.119 0.000 1.055 164 V CA 1.887 64.258 62.300 0.119 0.000 1.038 164 V CB -1.075 30.747 31.823 -0.003 0.000 0.651 164 V HN 0.336 nan 8.190 nan 0.000 0.450 165 A N 0.023 122.843 122.820 0.000 0.000 1.849 165 A HA -0.335 3.996 4.320 0.019 0.000 0.217 165 A C 2.262 179.866 177.584 0.034 0.000 1.202 165 A CA 2.584 54.624 52.037 0.005 0.000 0.629 165 A CB -0.631 18.349 19.000 -0.034 0.000 0.834 165 A HN 0.542 nan 8.150 nan 0.000 0.447 166 K N -0.855 119.546 120.400 0.002 0.000 2.009 166 K HA -0.233 4.098 4.320 0.019 0.000 0.210 166 K C 2.495 179.100 176.600 0.010 0.000 1.049 166 K CA 1.917 58.202 56.287 -0.004 0.000 0.929 166 K CB -0.228 32.252 32.500 -0.033 0.000 0.714 166 K HN 0.712 nan 8.250 nan 0.000 0.440 167 Q N -0.490 119.323 119.800 0.022 0.000 2.050 167 Q HA -0.172 4.180 4.340 0.019 0.000 0.202 167 Q C 1.071 177.028 176.000 -0.072 0.000 0.980 167 Q CA 1.602 57.386 55.803 -0.031 0.000 0.840 167 Q CB -0.011 28.710 28.738 -0.028 0.000 0.898 167 Q HN 0.416 nan 8.270 nan 0.000 0.424 168 W N 1.225 122.493 121.300 -0.052 0.000 3.353 168 W HA 0.233 4.905 4.660 0.020 0.000 0.304 168 W C -0.233 176.262 176.519 -0.039 0.000 1.273 168 W CA -0.102 57.216 57.345 -0.045 0.000 1.773 168 W CB 0.478 29.908 29.460 -0.050 0.000 1.095 168 W HN 0.185 nan 8.180 nan 0.000 0.676 169 Q N 0.569 120.451 119.800 0.138 0.000 2.454 169 Q HA -0.205 4.146 4.340 0.019 0.000 0.341 169 Q C -0.670 175.378 176.000 0.080 0.000 1.437 169 Q CA 0.631 56.480 55.803 0.076 0.000 0.935 169 Q CB -2.220 26.544 28.738 0.043 0.000 1.164 169 Q HN 0.358 nan 8.270 nan 0.000 0.373 170 L N 0.786 122.051 121.223 0.070 0.000 2.282 170 L HA 0.390 4.741 4.340 0.019 0.000 0.288 170 L C 1.088 177.974 176.870 0.027 0.000 1.033 170 L CA -0.594 54.272 54.840 0.042 0.000 0.807 170 L CB 1.485 43.552 42.059 0.014 0.000 1.209 170 L HN 0.277 nan 8.230 nan 0.000 0.423 171 S N 1.779 117.496 115.700 0.028 0.000 2.584 171 S HA 0.113 4.594 4.470 0.019 0.000 0.270 171 S C 1.030 175.644 174.600 0.024 0.000 1.346 171 S CA -0.499 57.715 58.200 0.024 0.000 1.018 171 S CB 1.396 64.612 63.200 0.026 0.000 0.899 171 S HN 0.711 nan 8.310 nan 0.000 0.542 172 R N 1.382 121.894 120.500 0.021 0.000 2.091 172 R HA -0.118 4.233 4.340 0.019 0.000 0.238 172 R C 1.319 177.638 176.300 0.031 0.000 1.136 172 R CA 2.380 58.495 56.100 0.024 0.000 0.959 172 R CB -1.310 29.001 30.300 0.017 0.000 0.856 172 R HN 0.843 nan 8.270 nan 0.000 0.437 173 D N 0.922 121.339 120.400 0.029 0.000 2.120 173 D HA -0.244 4.407 4.640 0.019 0.000 0.191 173 D C 1.615 177.944 176.300 0.048 0.000 0.994 173 D CA 2.003 56.023 54.000 0.034 0.000 0.838 173 D CB -0.720 40.098 40.800 0.029 0.000 0.976 173 D HN 0.703 nan 8.370 nan 0.000 0.447 174 E N 0.891 121.121 120.200 0.050 0.000 2.338 174 E HA -0.203 4.158 4.350 0.019 0.000 0.197 174 E C 1.802 178.458 176.600 0.092 0.000 1.007 174 E CA 0.779 57.220 56.400 0.068 0.000 0.849 174 E CB -0.243 29.492 29.700 0.059 0.000 0.774 174 E HN 0.382 nan 8.360 nan 0.000 0.506 175 Q N 0.572 120.414 119.800 0.070 0.000 2.096 175 Q HA -0.104 4.247 4.340 0.019 0.000 0.197 175 Q C 1.729 177.811 176.000 0.137 0.000 0.964 175 Q CA 1.320 57.172 55.803 0.081 0.000 0.838 175 Q CB 0.119 28.881 28.738 0.041 0.000 0.906 175 Q HN 0.304 nan 8.270 nan 0.000 0.444 176 D N 0.630 121.087 120.400 0.095 0.000 2.182 176 D HA -0.142 4.510 4.640 0.019 0.000 0.201 176 D C 1.736 178.091 176.300 0.091 0.000 0.986 176 D CA 1.230 55.281 54.000 0.083 0.000 0.847 176 D CB -0.037 40.793 40.800 0.050 0.000 0.942 176 D HN 0.249 nan 8.370 nan 0.000 0.467 177 A N 0.453 123.332 122.820 0.098 0.000 1.877 177 A HA -0.182 4.149 4.320 0.019 0.000 0.216 177 A C 2.124 179.772 177.584 0.107 0.000 1.186 177 A CA 0.981 53.068 52.037 0.083 0.000 0.620 177 A CB -1.014 18.035 19.000 0.082 0.000 0.822 177 A HN 0.245 nan 8.150 nan 0.000 0.443 178 F N 0.892 120.848 119.950 0.011 0.000 2.095 178 F HA -0.110 4.428 4.527 0.018 0.000 0.298 178 F C 2.583 178.386 175.800 0.006 0.000 1.104 178 F CA 1.374 59.381 58.000 0.011 0.000 1.232 178 F CB -0.405 38.604 39.000 0.015 0.000 0.987 178 F HN 0.265 nan 8.300 nan 0.000 0.475 179 A N -0.115 122.841 122.820 0.227 0.000 1.865 179 A HA -0.190 4.141 4.320 0.019 0.000 0.217 179 A C 2.270 179.846 177.584 -0.013 0.000 1.191 179 A CA 2.357 54.463 52.037 0.115 0.000 0.623 179 A CB -1.447 17.622 19.000 0.115 0.000 0.826 179 A HN 0.273 nan 8.150 nan 0.000 0.444 180 V N -0.107 119.800 119.914 -0.011 0.000 2.343 180 V HA -0.235 3.897 4.120 0.019 0.000 0.247 180 V C 3.036 179.081 176.094 -0.083 0.000 1.051 180 V CA 1.874 64.148 62.300 -0.042 0.000 1.036 180 V CB -1.439 30.371 31.823 -0.022 0.000 0.654 180 V HN 0.637 nan 8.190 nan 0.000 0.451 181 A N -0.580 122.172 122.820 -0.112 0.000 1.883 181 A HA -0.270 4.061 4.320 0.019 0.000 0.217 181 A C 2.548 180.009 177.584 -0.205 0.000 1.186 181 A CA 2.458 54.397 52.037 -0.163 0.000 0.624 181 A CB -0.897 17.975 19.000 -0.213 0.000 0.822 181 A HN 0.456 nan 8.150 nan 0.000 0.444 182 S N -1.192 114.339 115.700 -0.281 0.000 2.356 182 S HA -0.175 4.306 4.470 0.019 0.000 0.223 182 S C 2.285 176.809 174.600 -0.127 0.000 1.032 182 S CA 1.435 59.496 58.200 -0.231 0.000 1.005 182 S CB -0.340 62.716 63.200 -0.240 0.000 0.867 182 S HN 0.584 nan 8.310 nan 0.000 0.449 183 Q N 1.294 121.025 119.800 -0.114 0.000 2.014 183 Q HA -0.127 4.224 4.340 0.019 0.000 0.207 183 Q C 1.954 177.887 176.000 -0.112 0.000 0.993 183 Q CA 1.741 57.476 55.803 -0.114 0.000 0.850 183 Q CB -1.010 27.661 28.738 -0.111 0.000 0.916 183 Q HN 0.672 nan 8.270 nan 0.000 0.417 184 N N 0.215 118.854 118.700 -0.101 0.000 2.120 184 N HA -0.131 4.620 4.740 0.019 0.000 0.188 184 N C 1.792 177.251 175.510 -0.084 0.000 1.024 184 N CA 0.747 53.744 53.050 -0.088 0.000 0.852 184 N CB -0.000 38.444 38.487 -0.071 0.000 1.003 184 N HN 0.208 nan 8.380 nan 0.000 0.424 185 K N 0.951 121.300 120.400 -0.086 0.000 2.032 185 K HA -0.107 4.224 4.320 0.019 0.000 0.209 185 K C 2.212 178.778 176.600 -0.058 0.000 1.048 185 K CA 1.239 57.481 56.287 -0.074 0.000 0.927 185 K CB -0.148 32.305 32.500 -0.077 0.000 0.712 185 K HN 0.152 nan 8.250 nan 0.000 0.441 186 A N 1.739 124.542 122.820 -0.028 0.000 1.832 186 A HA -0.215 4.116 4.320 0.019 0.000 0.214 186 A C 2.096 179.674 177.584 -0.010 0.000 1.200 186 A CA 1.352 53.425 52.037 0.059 0.000 0.610 186 A CB -0.635 18.420 19.000 0.090 0.000 0.842 186 A HN 0.269 nan 8.150 nan 0.000 0.444 187 E N -0.075 120.071 120.200 -0.090 0.000 2.149 187 E HA -0.344 4.017 4.350 0.019 0.000 0.215 187 E C 2.231 178.775 176.600 -0.094 0.000 1.055 187 E CA 1.887 58.187 56.400 -0.168 0.000 0.870 187 E CB -0.436 29.128 29.700 -0.228 0.000 0.764 187 E HN 0.505 nan 8.360 nan 0.000 0.463 188 A N 1.097 123.864 122.820 -0.090 0.000 1.849 188 A HA -0.172 4.160 4.320 0.019 0.000 0.217 188 A C 2.476 179.975 177.584 -0.141 0.000 1.202 188 A CA 2.951 54.935 52.037 -0.088 0.000 0.629 188 A CB -1.076 17.875 19.000 -0.082 0.000 0.834 188 A HN 0.414 nan 8.150 nan 0.000 0.447 189 A N -1.035 121.656 122.820 -0.215 0.000 2.024 189 A HA -0.246 4.085 4.320 0.019 0.000 0.220 189 A C 2.180 179.440 177.584 -0.539 0.000 1.164 189 A CA 1.980 53.773 52.037 -0.407 0.000 0.643 189 A CB -0.596 18.066 19.000 -0.563 0.000 0.806 189 A HN 0.750 nan 8.150 nan 0.000 0.451 190 Q N -0.353 119.239 119.800 -0.348 0.000 2.016 190 Q HA -0.192 4.159 4.340 0.019 0.000 0.200 190 Q C 1.972 177.925 176.000 -0.078 0.000 0.978 190 Q CA 1.897 57.615 55.803 -0.142 0.000 0.833 190 Q CB -0.154 28.636 28.738 0.086 0.000 0.895 190 Q HN 0.623 nan 8.270 nan 0.000 0.427 191 K N 0.001 120.372 120.400 -0.047 0.000 2.211 191 K HA -0.108 4.223 4.320 0.019 0.000 0.203 191 K C 1.178 177.748 176.600 -0.051 0.000 1.050 191 K CA 1.255 57.530 56.287 -0.019 0.000 0.945 191 K CB 0.234 32.736 32.500 0.004 0.000 0.732 191 K HN 0.216 nan 8.250 nan 0.000 0.451 192 D N -0.919 119.424 120.400 -0.095 0.000 2.349 192 D HA 0.053 4.704 4.640 0.019 0.000 0.215 192 D C 0.684 176.926 176.300 -0.097 0.000 1.016 192 D CA 0.712 54.658 54.000 -0.090 0.000 0.870 192 D CB 0.675 41.411 40.800 -0.106 0.000 0.917 192 D HN 0.334 nan 8.370 nan 0.000 0.524 193 G N 1.295 110.025 108.800 -0.117 0.000 2.137 193 G HA2 -0.347 3.624 3.960 0.019 0.000 0.237 193 G HA3 -0.347 3.624 3.960 0.019 0.000 0.237 193 G C 1.077 175.898 174.900 -0.132 0.000 1.002 193 G CA -0.008 45.036 45.100 -0.093 0.000 0.702 193 G HN 0.326 nan 8.290 nan 0.000 0.515 194 R N -1.075 119.261 120.500 -0.273 0.000 2.307 194 R HA 0.206 4.558 4.340 0.019 0.000 0.199 194 R C 1.314 177.507 176.300 -0.177 0.000 1.000 194 R CA 0.663 56.605 56.100 -0.263 0.000 1.023 194 R CB -0.129 29.982 30.300 -0.316 0.000 0.908 194 R HN 0.410 nan 8.270 nan 0.000 0.473 195 F N 0.265 120.183 119.950 -0.052 0.000 2.731 195 F HA 0.170 4.708 4.527 0.017 0.000 0.298 195 F C 2.046 177.773 175.800 -0.122 0.000 1.106 195 F CA -0.319 57.631 58.000 -0.082 0.000 1.329 195 F CB -0.149 38.824 39.000 -0.045 0.000 1.100 195 F HN -0.180 nan 8.300 nan 0.000 0.592 196 K N 0.754 121.189 120.400 0.058 0.000 2.103 196 K HA -0.200 4.131 4.320 0.019 0.000 0.207 196 K C 1.230 177.777 176.600 -0.089 0.000 1.048 196 K CA 1.974 58.261 56.287 0.000 0.000 0.930 196 K CB -0.083 32.415 32.500 -0.003 0.000 0.716 196 K HN 0.100 nan 8.250 nan 0.000 0.444 197 D N 0.519 120.819 120.400 -0.168 0.000 2.084 197 D HA -0.191 4.460 4.640 0.019 0.000 0.194 197 D C 1.922 177.746 176.300 -0.792 0.000 0.990 197 D CA 1.645 55.434 54.000 -0.352 0.000 0.826 197 D CB -0.249 40.366 40.800 -0.308 0.000 0.971 197 D HN 0.512 nan 8.370 nan 0.000 0.453 198 E N 0.796 120.382 120.200 -1.022 0.000 2.051 198 E HA -0.144 4.217 4.350 0.019 0.000 0.192 198 E C 0.797 177.189 176.600 -0.348 0.000 0.991 198 E CA 0.539 56.361 56.400 -0.963 0.000 0.799 198 E CB -0.299 29.109 29.700 -0.487 0.000 0.748 198 E HN 0.245 nan 8.360 nan 0.000 0.449 199 I N 2.464 122.917 120.570 -0.196 0.000 2.618 199 I HA 0.012 4.193 4.170 0.019 0.000 0.284 199 I C -0.021 176.073 176.117 -0.038 0.000 1.146 199 I CA -0.247 61.007 61.300 -0.077 0.000 1.425 199 I CB 1.297 39.285 38.000 -0.020 0.000 1.383 199 I HN 0.017 nan 8.210 nan 0.000 0.562 200 V N 9.162 129.076 119.914 0.000 0.000 2.483 200 V HA 0.462 4.593 4.120 0.019 0.000 0.295 200 V C -2.146 173.992 176.094 0.073 0.000 1.035 200 V CA -1.999 60.319 62.300 0.029 0.000 0.896 200 V CB 1.967 33.811 31.823 0.036 0.000 0.986 200 V HN 0.539 nan 8.190 nan 0.000 0.447 201 P HA 0.292 nan 4.420 nan 0.000 0.274 201 P C -1.516 175.886 177.300 0.169 0.000 1.237 201 P CA 0.020 63.186 63.100 0.110 0.000 0.793 201 P CB 0.393 32.126 31.700 0.055 0.000 0.977 202 F N 1.490 121.477 119.950 0.063 0.000 2.551 202 F HA 0.458 4.989 4.527 0.007 0.000 0.316 202 F C -0.855 174.986 175.800 0.068 0.000 1.089 202 F CA -1.098 56.931 58.000 0.047 0.000 0.915 202 F CB 1.208 40.230 39.000 0.037 0.000 1.186 202 F HN 0.043 nan 8.300 nan 0.000 0.456 203 I N 6.960 127.120 120.570 -0.684 0.000 2.287 203 I HA 0.173 4.354 4.170 0.019 0.000 0.290 203 I C -0.273 175.708 176.117 -0.227 0.000 1.069 203 I CA -0.590 60.502 61.300 -0.348 0.000 1.237 203 I CB 0.478 38.285 38.000 -0.321 0.000 1.418 203 I HN 0.226 nan 8.210 nan 0.000 0.481 204 V N 7.804 127.816 119.914 0.162 0.000 2.390 204 V HA 0.018 4.149 4.120 0.019 0.000 0.260 204 V C 1.076 177.226 176.094 0.094 0.000 1.043 204 V CA -0.513 61.940 62.300 0.255 0.000 1.047 204 V CB -0.574 31.414 31.823 0.274 0.000 1.066 204 V HN 0.567 nan 8.190 nan 0.000 0.481 205 K N 3.883 124.317 120.400 0.057 0.000 2.436 205 K HA 0.380 4.712 4.320 0.019 0.000 0.275 205 K C 0.470 177.092 176.600 0.037 0.000 0.999 205 K CA 0.182 56.482 56.287 0.021 0.000 0.980 205 K CB 0.944 33.448 32.500 0.007 0.000 0.919 205 K HN 0.785 nan 8.250 nan 0.000 0.484 206 G N 1.569 110.382 108.800 0.021 0.000 2.620 206 G HA2 0.207 4.178 3.960 0.019 0.000 0.301 206 G HA3 0.207 4.178 3.960 0.019 0.000 0.301 206 G C 0.823 175.731 174.900 0.013 0.000 1.347 206 G CA -0.782 44.331 45.100 0.022 0.000 0.971 206 G HN 0.533 nan 8.290 nan 0.000 0.488 207 R N 1.265 121.773 120.500 0.013 0.000 2.083 207 R HA -0.066 4.285 4.340 0.019 0.000 0.237 207 R C 0.209 176.512 176.300 0.006 0.000 1.137 207 R CA 0.933 57.038 56.100 0.009 0.000 0.951 207 R CB -0.379 29.926 30.300 0.009 0.000 0.851 207 R HN 0.349 nan 8.270 nan 0.000 0.434 208 K N 1.356 121.760 120.400 0.006 0.000 2.360 208 K HA 0.325 4.656 4.320 0.019 0.000 0.235 208 K C -0.645 175.958 176.600 0.004 0.000 1.077 208 K CA 0.344 56.633 56.287 0.004 0.000 1.035 208 K CB 1.089 33.591 32.500 0.003 0.000 1.623 208 K HN 0.578 nan 8.250 nan 0.000 0.462 209 G N 2.419 111.221 108.800 0.003 0.000 2.722 209 G HA2 -0.186 3.786 3.960 0.019 0.000 0.686 209 G HA3 -0.186 3.786 3.960 0.019 0.000 0.686 209 G C -0.901 174.002 174.900 0.005 0.000 1.282 209 G CA -1.076 44.025 45.100 0.002 0.000 0.817 209 G HN 0.498 nan 8.290 nan 0.000 0.605 210 D N -0.094 120.306 120.400 0.000 0.000 2.362 210 D HA 0.544 5.196 4.640 0.019 0.000 0.242 210 D C 0.954 177.260 176.300 0.011 0.000 1.132 210 D CA 0.432 54.433 54.000 0.001 0.000 0.907 210 D CB 0.911 41.702 40.800 -0.016 0.000 1.195 210 D HN 0.524 nan 8.370 nan 0.000 0.429 211 I N 0.729 121.315 120.570 0.027 0.000 2.466 211 I HA 0.126 4.307 4.170 0.019 0.000 0.289 211 I C -0.040 176.109 176.117 0.054 0.000 1.026 211 I CA -0.527 60.794 61.300 0.034 0.000 1.078 211 I CB 2.139 40.162 38.000 0.038 0.000 1.249 211 I HN 0.001 nan 8.210 nan 0.000 0.429 212 T N 5.683 120.263 114.554 0.042 0.000 2.744 212 T HA 0.386 4.747 4.350 0.019 0.000 0.291 212 T C -0.225 174.527 174.700 0.086 0.000 0.957 212 T CA -0.285 61.850 62.100 0.059 0.000 1.002 212 T CB 1.061 69.945 68.868 0.027 0.000 0.919 212 T HN 0.174 nan 8.240 nan 0.000 0.468 213 V N 5.243 125.252 119.914 0.157 0.000 2.347 213 V HA 0.333 4.464 4.120 0.019 0.000 0.280 213 V C 0.467 176.657 176.094 0.159 0.000 1.021 213 V CA -0.561 61.827 62.300 0.147 0.000 0.847 213 V CB 1.399 33.341 31.823 0.199 0.000 0.990 213 V HN 1.000 nan 8.190 nan 0.000 0.444 214 D N 2.728 123.187 120.400 0.098 0.000 2.525 214 D HA 0.351 5.002 4.640 0.019 0.000 0.231 214 D C 0.155 176.502 176.300 0.079 0.000 1.216 214 D CA 0.310 54.363 54.000 0.088 0.000 0.813 214 D CB 0.982 41.820 40.800 0.063 0.000 1.108 214 D HN 0.555 nan 8.370 nan 0.000 0.524 215 A N 0.274 123.137 122.820 0.071 0.000 2.449 215 A HA 0.559 4.890 4.320 0.019 0.000 0.302 215 A C -1.497 176.125 177.584 0.063 0.000 1.048 215 A CA -0.854 51.230 52.037 0.079 0.000 0.708 215 A CB 1.150 20.201 19.000 0.086 0.000 1.274 215 A HN -0.030 nan 8.150 nan 0.000 0.410 216 D N 1.709 122.148 120.400 0.065 0.000 2.382 216 D HA 0.294 4.945 4.640 0.019 0.000 0.259 216 D C 0.775 177.123 176.300 0.080 0.000 1.224 216 D CA 0.402 54.429 54.000 0.045 0.000 0.894 216 D CB 0.797 41.592 40.800 -0.008 0.000 1.127 216 D HN 0.674 nan 8.370 nan 0.000 0.487 217 E N 1.145 121.386 120.200 0.068 0.000 2.419 217 E HA -0.042 4.319 4.350 0.019 0.000 0.190 217 E C 0.374 177.059 176.600 0.142 0.000 1.040 217 E CA -0.214 56.232 56.400 0.077 0.000 0.900 217 E CB 0.012 29.716 29.700 0.006 0.000 1.054 217 E HN 0.584 nan 8.360 nan 0.000 0.462 218 Y N 1.019 121.322 120.300 0.006 0.000 2.481 218 Y HA 0.357 4.918 4.550 0.018 0.000 0.258 218 Y C 0.198 176.102 175.900 0.006 0.000 1.103 218 Y CA -0.986 57.118 58.100 0.007 0.000 1.287 218 Y CB 0.516 38.975 38.460 -0.001 0.000 1.108 218 Y HN -0.059 nan 8.280 nan 0.000 0.529 219 I N 3.532 124.061 120.570 -0.069 0.000 2.533 219 I HA 0.084 4.265 4.170 0.019 0.000 0.284 219 I C 0.095 176.084 176.117 -0.215 0.000 1.109 219 I CA 0.246 61.434 61.300 -0.187 0.000 1.412 219 I CB 0.432 38.348 38.000 -0.140 0.000 1.396 219 I HN -0.053 nan 8.210 nan 0.000 0.543 220 R N 5.243 125.592 120.500 -0.252 0.000 2.357 220 R HA 0.391 4.742 4.340 0.019 0.000 0.296 220 R C -0.830 175.354 176.300 -0.192 0.000 1.052 220 R CA -0.862 55.155 56.100 -0.139 0.000 0.988 220 R CB 0.716 30.940 30.300 -0.126 0.000 1.025 220 R HN 0.503 nan 8.270 nan 0.000 0.469 221 H N -0.090 118.950 119.070 -0.049 0.000 2.473 221 H HA 0.219 4.786 4.556 0.018 0.000 0.327 221 H C 1.067 176.375 175.328 -0.033 0.000 1.105 221 H CA 0.523 56.550 56.048 -0.035 0.000 1.280 221 H CB 1.575 31.321 29.762 -0.025 0.000 1.450 221 H HN 0.937 nan 8.280 nan 0.000 0.492 222 G N 1.814 110.645 108.800 0.052 0.000 2.341 222 G HA2 -0.225 3.746 3.960 0.019 0.000 0.292 222 G HA3 -0.225 3.746 3.960 0.019 0.000 0.292 222 G C 0.352 175.252 174.900 -0.001 0.000 1.021 222 G CA 0.181 45.293 45.100 0.020 0.000 0.905 222 G HN 0.909 nan 8.290 nan 0.000 0.508 223 A N 0.422 123.227 122.820 -0.024 0.000 2.492 223 A HA 0.631 4.962 4.320 0.019 0.000 0.254 223 A C 1.080 178.650 177.584 -0.024 0.000 1.091 223 A CA 1.063 53.081 52.037 -0.031 0.000 0.768 223 A CB 0.221 19.187 19.000 -0.056 0.000 1.028 223 A HN 1.870 nan 8.150 nan 0.000 0.498 224 T N 1.054 115.599 114.554 -0.016 0.000 2.899 224 T HA 0.341 4.702 4.350 0.019 0.000 0.284 224 T C 1.023 175.718 174.700 -0.010 0.000 1.004 224 T CA -0.321 61.773 62.100 -0.011 0.000 1.043 224 T CB 0.703 69.567 68.868 -0.006 0.000 1.013 224 T HN 0.676 nan 8.240 nan 0.000 0.518 225 L N 1.394 122.614 121.223 -0.005 0.000 2.056 225 L HA 0.053 4.404 4.340 0.019 0.000 0.207 225 L C 2.115 178.986 176.870 0.001 0.000 1.078 225 L CA 1.852 56.692 54.840 0.000 0.000 0.749 225 L CB -1.066 40.995 42.059 0.004 0.000 0.901 225 L HN 0.809 nan 8.230 nan 0.000 0.433 226 D N -0.532 119.868 120.400 -0.000 0.000 2.133 226 D HA -0.253 4.398 4.640 0.019 0.000 0.195 226 D C 2.193 178.492 176.300 -0.002 0.000 0.997 226 D CA 1.813 55.813 54.000 -0.000 0.000 0.840 226 D CB -0.289 40.511 40.800 -0.001 0.000 0.947 226 D HN 0.599 nan 8.370 nan 0.000 0.452 227 S N 0.819 116.517 115.700 -0.004 0.000 2.356 227 S HA -0.224 4.257 4.470 0.019 0.000 0.223 227 S C 2.115 176.712 174.600 -0.005 0.000 1.032 227 S CA 1.163 59.360 58.200 -0.006 0.000 1.005 227 S CB -0.338 62.856 63.200 -0.010 0.000 0.867 227 S HN 0.033 nan 8.310 nan 0.000 0.449 228 M N 2.127 121.724 119.600 -0.004 0.000 2.159 228 M HA 0.208 4.699 4.480 0.019 0.000 0.263 228 M C 2.142 178.445 176.300 0.005 0.000 1.063 228 M CA 1.576 56.877 55.300 0.002 0.000 1.110 228 M CB -0.707 31.898 32.600 0.008 0.000 1.374 228 M HN 0.513 nan 8.290 nan 0.000 0.411 229 A N -1.330 121.493 122.820 0.005 0.000 2.238 229 A HA -0.017 4.314 4.320 0.019 0.000 0.208 229 A C 1.794 179.378 177.584 0.001 0.000 1.177 229 A CA 0.860 52.901 52.037 0.006 0.000 0.804 229 A CB -0.464 18.540 19.000 0.008 0.000 0.823 229 A HN 0.535 nan 8.150 nan 0.000 0.482 230 K N -0.554 119.845 120.400 -0.002 0.000 2.373 230 K HA 0.308 4.640 4.320 0.019 0.000 0.200 230 K C -0.341 176.253 176.600 -0.010 0.000 1.054 230 K CA -0.240 56.044 56.287 -0.005 0.000 1.065 230 K CB 0.288 32.785 32.500 -0.004 0.000 0.886 230 K HN 0.405 nan 8.250 nan 0.000 0.546 231 L N 2.231 123.447 121.223 -0.012 0.000 2.485 231 L HA 0.122 4.473 4.340 0.019 0.000 0.275 231 L C 0.278 177.132 176.870 -0.028 0.000 1.207 231 L CA -0.144 54.683 54.840 -0.021 0.000 0.855 231 L CB 0.061 42.105 42.059 -0.024 0.000 1.114 231 L HN -0.013 nan 8.230 nan 0.000 0.485 232 R N 2.599 123.077 120.500 -0.038 0.000 2.441 232 R HA 0.280 4.631 4.340 0.019 0.000 0.284 232 R C -2.225 174.033 176.300 -0.071 0.000 1.070 232 R CA -1.663 54.411 56.100 -0.043 0.000 1.047 232 R CB 0.255 30.532 30.300 -0.039 0.000 1.016 232 R HN 0.355 nan 8.270 nan 0.000 0.477 233 P HA -0.088 nan 4.420 nan 0.000 0.257 233 P C -0.155 177.042 177.300 -0.171 0.000 1.189 233 P CA 0.452 63.503 63.100 -0.082 0.000 0.780 233 P CB 0.718 32.395 31.700 -0.038 0.000 0.772 234 A N 2.805 125.424 122.820 -0.335 0.000 2.070 234 A HA -0.123 4.208 4.320 0.019 0.000 0.220 234 A C 0.940 178.006 177.584 -0.863 0.000 1.159 234 A CA 1.484 53.122 52.037 -0.665 0.000 0.656 234 A CB -0.846 17.586 19.000 -0.947 0.000 0.800 234 A HN 0.462 nan 8.150 nan 0.000 0.453 235 F N -1.249 118.656 119.950 -0.073 0.000 2.444 235 F HA 0.240 4.778 4.527 0.018 0.000 0.263 235 F C 0.574 176.337 175.800 -0.062 0.000 0.912 235 F CA -0.426 57.518 58.000 -0.093 0.000 1.122 235 F CB -0.587 38.319 39.000 -0.157 0.000 1.246 235 F HN -0.011 nan 8.300 nan 0.000 0.752 236 D N 1.604 122.078 120.400 0.124 0.000 2.398 236 D HA 0.076 4.727 4.640 0.019 0.000 0.250 236 D C 0.867 177.173 176.300 0.011 0.000 1.287 236 D CA 0.169 54.195 54.000 0.042 0.000 0.992 236 D CB 0.666 41.471 40.800 0.009 0.000 1.071 236 D HN -0.095 nan 8.370 nan 0.000 0.514 237 K N 1.934 122.338 120.400 0.007 0.000 2.366 237 K HA -0.203 4.129 4.320 0.019 0.000 0.202 237 K C 0.813 177.410 176.600 -0.006 0.000 1.045 237 K CA 1.069 57.352 56.287 -0.007 0.000 0.934 237 K CB -0.132 32.367 32.500 -0.002 0.000 0.746 237 K HN 0.661 nan 8.250 nan 0.000 0.470 238 E N -1.233 118.966 120.200 -0.002 0.000 2.830 238 E HA 0.314 4.676 4.350 0.019 0.000 0.225 238 E C 0.504 177.100 176.600 -0.006 0.000 1.109 238 E CA -0.499 55.899 56.400 -0.004 0.000 1.392 238 E CB 0.443 30.142 29.700 -0.002 0.000 1.349 238 E HN 0.113 nan 8.360 nan 0.000 0.433 239 G N -0.620 108.176 108.800 -0.006 0.000 3.259 239 G HA2 0.326 4.297 3.960 0.019 0.000 0.178 239 G HA3 0.326 4.297 3.960 0.019 0.000 0.178 239 G C 0.084 174.983 174.900 -0.002 0.000 1.129 239 G CA 0.020 45.117 45.100 -0.005 0.000 0.816 239 G HN 0.061 nan 8.290 nan 0.000 0.634 240 T N -1.080 113.477 114.554 0.005 0.000 3.147 240 T HA 0.250 4.611 4.350 0.019 0.000 0.275 240 T C -0.073 174.643 174.700 0.027 0.000 0.879 240 T CA 0.069 62.175 62.100 0.010 0.000 0.863 240 T CB 0.259 69.131 68.868 0.006 0.000 1.236 240 T HN 0.247 nan 8.240 nan 0.000 0.582 241 V N 3.421 123.364 119.914 0.049 0.000 2.546 241 V HA 0.646 4.777 4.120 0.019 0.000 0.284 241 V C 0.724 176.855 176.094 0.062 0.000 1.050 241 V CA -0.199 62.167 62.300 0.111 0.000 0.981 241 V CB 1.208 33.150 31.823 0.197 0.000 0.990 241 V HN 0.585 nan 8.190 nan 0.000 0.474 242 T N 1.229 115.818 114.554 0.059 0.000 2.716 242 T HA 0.665 5.026 4.350 0.019 0.000 0.286 242 T C 0.881 175.566 174.700 -0.025 0.000 1.052 242 T CA -0.007 62.060 62.100 -0.055 0.000 1.024 242 T CB 1.846 70.690 68.868 -0.040 0.000 1.349 242 T HN 0.678 nan 8.240 nan 0.000 0.525 243 A N -0.338 122.432 122.820 -0.083 0.000 2.119 243 A HA 0.339 4.670 4.320 0.019 0.000 0.217 243 A C 2.138 179.741 177.584 0.031 0.000 1.153 243 A CA 1.426 53.448 52.037 -0.025 0.000 0.692 243 A CB -1.317 17.653 19.000 -0.051 0.000 0.799 243 A HN 1.107 nan 8.150 nan 0.000 0.458 244 G N 0.620 109.434 108.800 0.023 0.000 2.494 244 G HA2 -0.072 3.899 3.960 0.019 0.000 0.216 244 G HA3 -0.072 3.899 3.960 0.019 0.000 0.216 244 G C 0.770 175.704 174.900 0.057 0.000 1.140 244 G CA 0.767 45.884 45.100 0.028 0.000 0.801 244 G HN 0.718 nan 8.290 nan 0.000 0.536 245 N N 0.016 118.771 118.700 0.091 0.000 2.389 245 N HA 0.529 5.280 4.740 0.019 0.000 0.260 245 N C -0.178 175.432 175.510 0.167 0.000 1.191 245 N CA -0.140 52.989 53.050 0.132 0.000 0.885 245 N CB 0.740 39.312 38.487 0.141 0.000 1.162 245 N HN 0.220 nan 8.380 nan 0.000 0.512 246 A N -0.841 122.058 122.820 0.131 0.000 2.393 246 A HA 0.690 5.021 4.320 0.019 0.000 0.306 246 A C -0.114 177.443 177.584 -0.044 0.000 1.050 246 A CA -0.691 51.373 52.037 0.045 0.000 0.724 246 A CB 1.387 20.551 19.000 0.273 0.000 1.248 246 A HN 0.161 nan 8.150 nan 0.000 0.424 247 S N 0.599 116.165 115.700 -0.224 0.000 2.580 247 S HA 0.464 4.945 4.470 0.019 0.000 0.266 247 S C 1.079 175.629 174.600 -0.083 0.000 1.354 247 S CA 0.443 58.581 58.200 -0.104 0.000 1.008 247 S CB 0.443 63.528 63.200 -0.192 0.000 0.898 247 S HN 1.313 nan 8.310 nan 0.000 0.555 248 G N 1.160 109.880 108.800 -0.134 0.000 2.531 248 G HA2 0.525 4.496 3.960 0.019 0.000 0.253 248 G HA3 0.525 4.496 3.960 0.019 0.000 0.253 248 G C -1.120 173.601 174.900 -0.299 0.000 1.439 248 G CA -0.695 44.247 45.100 -0.264 0.000 1.056 248 G HN 0.684 nan 8.290 nan 0.000 0.555 249 L N 0.556 121.562 121.223 -0.361 0.000 2.319 249 L HA 0.461 4.812 4.340 0.019 0.000 0.281 249 L C -0.829 175.922 176.870 -0.200 0.000 1.005 249 L CA -0.553 54.066 54.840 -0.368 0.000 0.828 249 L CB 1.627 43.161 42.059 -0.875 0.000 1.227 249 L HN 0.432 nan 8.230 nan 0.000 0.415 250 N N 1.081 119.709 118.700 -0.118 0.000 2.357 250 N HA 0.539 5.290 4.740 0.019 0.000 0.284 250 N C -1.765 173.762 175.510 0.029 0.000 1.236 250 N CA -0.927 52.084 53.050 -0.064 0.000 0.774 250 N CB 2.194 40.572 38.487 -0.182 0.000 1.534 250 N HN 0.412 nan 8.380 nan 0.000 0.478 251 D N -0.161 120.295 120.400 0.093 0.000 2.340 251 D HA 0.773 5.425 4.640 0.019 0.000 0.240 251 D C 0.060 176.429 176.300 0.115 0.000 1.001 251 D CA -0.325 53.745 54.000 0.116 0.000 0.888 251 D CB 1.858 42.792 40.800 0.224 0.000 1.310 251 D HN 0.685 nan 8.370 nan 0.000 0.474 252 G N -1.063 107.705 108.800 -0.054 0.000 2.350 252 G HA2 0.583 4.554 3.960 0.019 0.000 0.305 252 G HA3 0.583 4.554 3.960 0.019 0.000 0.305 252 G C -1.781 173.026 174.900 -0.155 0.000 1.479 252 G CA -0.188 44.835 45.100 -0.128 0.000 0.949 252 G HN 0.654 nan 8.290 nan 0.000 0.651 253 A N -0.746 121.973 122.820 -0.168 0.000 2.524 253 A HA 1.246 5.577 4.320 0.019 0.000 0.286 253 A C -0.053 177.478 177.584 -0.088 0.000 1.203 253 A CA 0.004 51.964 52.037 -0.129 0.000 0.736 253 A CB 1.537 20.446 19.000 -0.150 0.000 1.322 253 A HN 2.778 nan 8.150 nan 0.000 0.424 254 A N -1.503 121.274 122.820 -0.071 0.000 2.586 254 A HA 0.863 5.194 4.320 0.019 0.000 0.296 254 A C -0.657 176.901 177.584 -0.042 0.000 1.040 254 A CA 0.299 52.310 52.037 -0.044 0.000 0.701 254 A CB 0.247 19.226 19.000 -0.036 0.000 1.277 254 A HN 2.690 nan 8.150 nan 0.000 0.413 255 A N -0.095 122.713 122.820 -0.020 0.000 2.588 255 A HA 1.111 5.443 4.320 0.019 0.000 0.290 255 A C -0.462 177.116 177.584 -0.010 0.000 1.136 255 A CA -0.014 52.005 52.037 -0.030 0.000 0.681 255 A CB 0.875 19.851 19.000 -0.040 0.000 1.282 255 A HN 2.731 nan 8.150 nan 0.000 0.421 256 A N -0.385 122.417 122.820 -0.029 0.000 2.556 256 A HA 0.784 5.115 4.320 0.019 0.000 0.294 256 A C -1.574 175.990 177.584 -0.034 0.000 1.091 256 A CA -0.380 51.642 52.037 -0.025 0.000 0.704 256 A CB 1.345 20.323 19.000 -0.037 0.000 1.300 256 A HN 1.742 nan 8.150 nan 0.000 0.406 257 L N 2.359 123.566 121.223 -0.027 0.000 2.325 257 L HA 0.600 4.951 4.340 0.019 0.000 0.281 257 L C -1.572 175.280 176.870 -0.029 0.000 1.004 257 L CA -0.831 53.992 54.840 -0.027 0.000 0.823 257 L CB 1.010 43.060 42.059 -0.015 0.000 1.236 257 L HN 0.574 nan 8.230 nan 0.000 0.415 258 L N 5.951 127.154 121.223 -0.033 0.000 2.331 258 L HA 0.659 5.010 4.340 0.019 0.000 0.275 258 L C 0.100 176.958 176.870 -0.021 0.000 1.022 258 L CA -0.413 54.409 54.840 -0.031 0.000 0.812 258 L CB 1.379 43.414 42.059 -0.040 0.000 1.257 258 L HN 0.831 nan 8.230 nan 0.000 0.435 259 M N -0.071 119.520 119.600 -0.015 0.000 3.213 259 M HA 0.632 5.123 4.480 0.019 0.000 0.278 259 M C -0.301 175.995 176.300 -0.006 0.000 1.332 259 M CA -0.781 54.514 55.300 -0.009 0.000 0.810 259 M CB 2.027 34.623 32.600 -0.006 0.000 1.676 259 M HN 0.424 nan 8.290 nan 0.000 0.463 260 S N -0.730 114.969 115.700 -0.001 0.000 2.645 260 S HA 0.243 4.724 4.470 0.019 0.000 0.266 260 S C 0.573 175.174 174.600 0.002 0.000 1.258 260 S CA 0.081 58.282 58.200 0.002 0.000 0.990 260 S CB 1.456 64.658 63.200 0.005 0.000 0.967 260 S HN 0.909 nan 8.310 nan 0.000 0.556 261 E N 0.696 120.899 120.200 0.005 0.000 2.106 261 E HA -0.082 4.279 4.350 0.019 0.000 0.192 261 E C 2.117 178.721 176.600 0.006 0.000 0.984 261 E CA 0.981 57.384 56.400 0.006 0.000 0.806 261 E CB -0.494 29.212 29.700 0.010 0.000 0.750 261 E HN 0.805 nan 8.360 nan 0.000 0.458 262 A N 1.298 124.122 122.820 0.006 0.000 1.845 262 A HA -0.268 4.064 4.320 0.019 0.000 0.215 262 A C 2.052 179.638 177.584 0.005 0.000 1.195 262 A CA 1.887 53.927 52.037 0.006 0.000 0.616 262 A CB -0.795 18.209 19.000 0.007 0.000 0.832 262 A HN 0.371 nan 8.150 nan 0.000 0.443 263 E N 0.054 120.256 120.200 0.004 0.000 2.114 263 E HA -0.183 4.178 4.350 0.019 0.000 0.199 263 E C 1.992 178.594 176.600 0.002 0.000 1.008 263 E CA 1.894 58.296 56.400 0.003 0.000 0.810 263 E CB -0.425 29.276 29.700 0.002 0.000 0.739 263 E HN 0.514 nan 8.360 nan 0.000 0.456 264 A N 0.260 123.081 122.820 0.001 0.000 1.873 264 A HA -0.297 4.035 4.320 0.019 0.000 0.218 264 A C 2.455 180.040 177.584 0.001 0.000 1.193 264 A CA 2.440 54.477 52.037 -0.000 0.000 0.629 264 A CB -1.382 17.617 19.000 -0.002 0.000 0.826 264 A HN 0.401 nan 8.150 nan 0.000 0.447 265 S N -0.705 114.996 115.700 0.002 0.000 2.359 265 S HA -0.243 4.238 4.470 0.019 0.000 0.224 265 S C 2.173 176.775 174.600 0.003 0.000 1.035 265 S CA 1.603 59.805 58.200 0.003 0.000 1.018 265 S CB -0.433 62.770 63.200 0.005 0.000 0.876 265 S HN 0.592 nan 8.310 nan 0.000 0.448 266 R N 0.208 120.710 120.500 0.003 0.000 2.119 266 R HA -0.081 4.270 4.340 0.019 0.000 0.246 266 R C 2.389 178.691 176.300 0.003 0.000 1.146 266 R CA 1.943 58.045 56.100 0.003 0.000 0.962 266 R CB -0.274 30.028 30.300 0.004 0.000 0.863 266 R HN 0.425 nan 8.270 nan 0.000 0.442 267 R N -0.897 119.605 120.500 0.003 0.000 2.310 267 R HA 0.096 4.447 4.340 0.019 0.000 0.202 267 R C 0.871 177.172 176.300 0.003 0.000 0.933 267 R CA 0.504 56.605 56.100 0.003 0.000 1.054 267 R CB 0.568 30.869 30.300 0.002 0.000 0.985 267 R HN 0.361 nan 8.270 nan 0.000 0.489 268 G N 1.781 110.583 108.800 0.003 0.000 2.273 268 G HA2 -0.281 3.690 3.960 0.019 0.000 0.280 268 G HA3 -0.281 3.690 3.960 0.019 0.000 0.280 268 G C -0.020 174.882 174.900 0.002 0.000 1.047 268 G CA -0.019 45.083 45.100 0.003 0.000 0.869 268 G HN 0.252 nan 8.290 nan 0.000 0.502 269 I N -0.112 120.458 120.570 0.001 0.000 2.365 269 I HA 0.236 4.417 4.170 0.019 0.000 0.291 269 I C 0.515 176.629 176.117 -0.004 0.000 1.004 269 I CA -0.605 60.694 61.300 -0.001 0.000 1.311 269 I CB 1.501 39.499 38.000 -0.003 0.000 1.401 269 I HN -0.045 nan 8.210 nan 0.000 0.491 270 Q N 7.514 127.310 119.800 -0.005 0.000 2.503 270 Q HA 0.350 4.701 4.340 0.019 0.000 0.227 270 Q C -2.291 173.697 176.000 -0.021 0.000 1.109 270 Q CA -1.831 53.967 55.803 -0.009 0.000 0.922 270 Q CB 0.636 29.370 28.738 -0.006 0.000 1.249 270 Q HN 0.316 nan 8.270 nan 0.000 0.530 271 P HA 0.055 nan 4.420 nan 0.000 0.272 271 P C 0.561 177.827 177.300 -0.056 0.000 1.230 271 P CA -0.565 62.513 63.100 -0.036 0.000 0.788 271 P CB 0.864 32.550 31.700 -0.023 0.000 0.949 272 L N 0.324 121.494 121.223 -0.088 0.000 2.633 272 L HA 0.229 4.580 4.340 0.019 0.000 0.235 272 L C 1.266 178.086 176.870 -0.082 0.000 1.163 272 L CA 1.291 56.053 54.840 -0.131 0.000 0.859 272 L CB -1.714 40.220 42.059 -0.208 0.000 0.973 272 L HN 0.803 nan 8.230 nan 0.000 0.451 273 G N -0.759 108.015 108.800 -0.043 0.000 2.351 273 G HA2 0.099 4.070 3.960 0.019 0.000 0.353 273 G HA3 0.099 4.070 3.960 0.019 0.000 0.353 273 G C -1.070 173.832 174.900 0.004 0.000 1.358 273 G CA -0.864 44.230 45.100 -0.010 0.000 0.995 273 G HN 0.110 nan 8.290 nan 0.000 0.611 274 R N -0.071 120.447 120.500 0.031 0.000 2.437 274 R HA 0.668 5.020 4.340 0.019 0.000 0.310 274 R C -0.123 176.199 176.300 0.037 0.000 0.955 274 R CA -0.945 55.174 56.100 0.032 0.000 0.851 274 R CB 0.840 31.166 30.300 0.043 0.000 1.161 274 R HN 0.483 nan 8.270 nan 0.000 0.446 275 I N 6.339 126.921 120.570 0.020 0.000 2.494 275 I HA -0.043 4.138 4.170 0.019 0.000 0.289 275 I C 1.425 177.545 176.117 0.004 0.000 1.106 275 I CA -0.035 61.276 61.300 0.019 0.000 1.369 275 I CB 1.338 39.347 38.000 0.016 0.000 1.410 275 I HN 0.644 nan 8.210 nan 0.000 0.523 276 V N 2.988 122.875 119.914 -0.044 0.000 3.565 276 V HA 0.262 4.393 4.120 0.019 0.000 0.260 276 V C 0.554 176.568 176.094 -0.133 0.000 1.231 276 V CA 0.867 63.098 62.300 -0.115 0.000 1.100 276 V CB 0.087 31.771 31.823 -0.230 0.000 0.807 276 V HN 0.789 nan 8.190 nan 0.000 0.454 277 S N -0.382 115.272 115.700 -0.077 0.000 2.611 277 S HA 0.571 5.052 4.470 0.019 0.000 0.270 277 S C -1.422 173.260 174.600 0.135 0.000 1.131 277 S CA -0.308 57.882 58.200 -0.017 0.000 0.826 277 S CB 1.093 64.191 63.200 -0.170 0.000 1.095 277 S HN 1.315 nan 8.310 nan 0.000 0.461 278 W N 0.804 122.068 121.300 -0.060 0.000 3.039 278 W HA 0.894 5.570 4.660 0.025 0.000 0.354 278 W C -1.271 175.239 176.519 -0.015 0.000 1.206 278 W CA -0.924 56.404 57.345 -0.029 0.000 1.134 278 W CB 0.938 30.389 29.460 -0.016 0.000 1.493 278 W HN 1.638 nan 8.180 nan 0.000 0.591 279 A N 0.816 123.566 122.820 -0.116 0.000 2.583 279 A HA 0.595 4.927 4.320 0.019 0.000 0.292 279 A C -1.659 175.903 177.584 -0.037 0.000 1.045 279 A CA -0.281 51.493 52.037 -0.439 0.000 0.672 279 A CB 1.341 20.168 19.000 -0.289 0.000 1.283 279 A HN 0.826 nan 8.150 nan 0.000 0.419 280 T N 0.156 114.652 114.554 -0.096 0.000 2.912 280 T HA 0.697 5.058 4.350 0.019 0.000 0.299 280 T C -1.176 173.533 174.700 0.015 0.000 1.052 280 T CA -0.217 61.928 62.100 0.075 0.000 0.996 280 T CB 1.270 70.267 68.868 0.214 0.000 1.070 280 T HN 1.314 nan 8.240 nan 0.000 0.465 281 V N 1.830 121.770 119.914 0.043 0.000 3.156 281 V HA 0.953 5.085 4.120 0.019 0.000 0.310 281 V C 0.604 176.731 176.094 0.054 0.000 1.234 281 V CA -0.743 61.576 62.300 0.031 0.000 1.065 281 V CB 2.311 34.148 31.823 0.022 0.000 1.088 281 V HN 1.080 nan 8.190 nan 0.000 0.451 282 G N -0.352 108.477 108.800 0.048 0.000 2.481 282 G HA2 0.788 4.759 3.960 0.019 0.000 0.315 282 G HA3 0.788 4.759 3.960 0.019 0.000 0.315 282 G C -1.068 173.866 174.900 0.058 0.000 1.231 282 G CA -0.282 44.854 45.100 0.060 0.000 0.968 282 G HN 1.191 nan 8.290 nan 0.000 0.482 283 V N -1.959 117.997 119.914 0.071 0.000 3.165 283 V HA 0.625 4.756 4.120 0.019 0.000 0.309 283 V C -0.669 175.472 176.094 0.078 0.000 1.267 283 V CA -1.277 61.064 62.300 0.068 0.000 1.067 283 V CB 1.824 33.693 31.823 0.077 0.000 1.082 283 V HN 0.589 nan 8.190 nan 0.000 0.451 284 D N 1.814 122.257 120.400 0.071 0.000 2.412 284 D HA 0.199 4.850 4.640 0.019 0.000 0.257 284 D C -1.601 174.760 176.300 0.102 0.000 1.217 284 D CA -1.015 53.031 54.000 0.077 0.000 0.897 284 D CB 1.806 42.634 40.800 0.048 0.000 1.132 284 D HN 0.383 nan 8.370 nan 0.000 0.493 285 P HA -0.192 nan 4.420 nan 0.000 0.217 285 P C 1.085 178.487 177.300 0.169 0.000 1.151 285 P CA 1.487 64.726 63.100 0.231 0.000 0.849 285 P CB 0.241 32.200 31.700 0.431 0.000 0.787 286 K N -0.568 119.853 120.400 0.034 0.000 2.103 286 K HA -0.077 4.254 4.320 0.019 0.000 0.207 286 K C 1.097 177.695 176.600 -0.003 0.000 1.048 286 K CA 1.610 57.867 56.287 -0.050 0.000 0.930 286 K CB -0.462 31.893 32.500 -0.241 0.000 0.716 286 K HN 0.181 nan 8.250 nan 0.000 0.444 287 V N -0.352 119.574 119.914 0.021 0.000 2.802 287 V HA 0.142 4.273 4.120 0.019 0.000 0.350 287 V C 1.091 177.221 176.094 0.060 0.000 1.233 287 V CA -0.494 61.826 62.300 0.034 0.000 1.337 287 V CB -0.151 31.718 31.823 0.077 0.000 1.497 287 V HN 0.190 nan 8.190 nan 0.000 0.616 288 M N 0.634 120.276 119.600 0.069 0.000 2.337 288 M HA 0.079 4.570 4.480 0.019 0.000 0.261 288 M C 1.719 178.074 176.300 0.092 0.000 1.067 288 M CA 2.515 57.873 55.300 0.096 0.000 1.074 288 M CB -1.251 31.421 32.600 0.119 0.000 1.395 288 M HN 0.310 nan 8.290 nan 0.000 0.431 289 G N 0.140 108.981 108.800 0.068 0.000 2.498 289 G HA2 -0.145 3.826 3.960 0.019 0.000 0.219 289 G HA3 -0.145 3.826 3.960 0.019 0.000 0.219 289 G C 1.522 176.448 174.900 0.043 0.000 1.119 289 G CA 1.104 46.242 45.100 0.062 0.000 0.766 289 G HN 0.715 nan 8.290 nan 0.000 0.552 290 T N -1.624 112.963 114.554 0.055 0.000 3.072 290 T HA 0.135 4.496 4.350 0.019 0.000 0.266 290 T C 2.372 177.116 174.700 0.073 0.000 1.127 290 T CA 1.042 63.179 62.100 0.062 0.000 1.107 290 T CB -0.119 68.824 68.868 0.126 0.000 0.910 290 T HN 0.184 nan 8.240 nan 0.000 0.513 291 G N 3.049 111.900 108.800 0.085 0.000 2.574 291 G HA2 -0.200 3.771 3.960 0.019 0.000 0.220 291 G HA3 -0.200 3.771 3.960 0.019 0.000 0.220 291 G C -0.522 174.433 174.900 0.092 0.000 1.173 291 G CA 0.908 46.062 45.100 0.091 0.000 0.772 291 G HN 0.454 nan 8.290 nan 0.000 0.585 292 P HA -0.086 nan 4.420 nan 0.000 0.221 292 P C 1.659 179.026 177.300 0.112 0.000 1.141 292 P CA 0.684 63.864 63.100 0.133 0.000 0.794 292 P CB -0.068 31.729 31.700 0.163 0.000 0.764 293 I N 0.673 121.282 120.570 0.065 0.000 2.086 293 I HA -0.120 4.061 4.170 0.019 0.000 0.233 293 I C -0.387 175.753 176.117 0.038 0.000 1.060 293 I CA 1.747 63.064 61.300 0.028 0.000 1.326 293 I CB -1.986 36.035 38.000 0.035 0.000 1.067 293 I HN 0.017 nan 8.210 nan 0.000 0.398 294 P HA -0.072 nan 4.420 nan 0.000 0.222 294 P C 1.320 178.641 177.300 0.035 0.000 1.153 294 P CA 1.579 64.699 63.100 0.032 0.000 0.798 294 P CB 0.017 31.734 31.700 0.029 0.000 0.796 295 A N 0.963 123.816 122.820 0.055 0.000 1.851 295 A HA -0.174 4.157 4.320 0.019 0.000 0.216 295 A C 2.477 180.105 177.584 0.073 0.000 1.195 295 A CA 2.569 54.642 52.037 0.060 0.000 0.622 295 A CB -1.608 17.447 19.000 0.092 0.000 0.831 295 A HN 0.215 nan 8.150 nan 0.000 0.444 296 S N -0.192 115.581 115.700 0.121 0.000 2.368 296 S HA -0.171 4.310 4.470 0.019 0.000 0.225 296 S C 2.003 176.679 174.600 0.127 0.000 1.030 296 S CA 1.295 59.597 58.200 0.171 0.000 0.999 296 S CB -0.406 62.976 63.200 0.304 0.000 0.844 296 S HN 0.570 nan 8.310 nan 0.000 0.459 297 R N 1.404 121.953 120.500 0.082 0.000 2.115 297 R HA -0.101 4.250 4.340 0.019 0.000 0.239 297 R C 2.399 178.715 176.300 0.026 0.000 1.133 297 R CA 1.298 57.428 56.100 0.050 0.000 0.935 297 R CB -0.337 29.976 30.300 0.023 0.000 0.853 297 R HN 0.175 nan 8.270 nan 0.000 0.433 298 K N 0.508 120.908 120.400 -0.001 0.000 2.063 298 K HA -0.101 4.230 4.320 0.019 0.000 0.208 298 K C 1.990 178.546 176.600 -0.072 0.000 1.048 298 K CA 1.646 57.904 56.287 -0.049 0.000 0.928 298 K CB -0.258 32.195 32.500 -0.079 0.000 0.713 298 K HN 0.215 nan 8.250 nan 0.000 0.442 299 A N 0.779 123.574 122.820 -0.041 0.000 1.929 299 A HA -0.070 4.261 4.320 0.019 0.000 0.216 299 A C 2.339 179.891 177.584 -0.054 0.000 1.176 299 A CA 0.943 52.947 52.037 -0.055 0.000 0.628 299 A CB -0.393 18.618 19.000 0.019 0.000 0.816 299 A HN 0.233 nan 8.150 nan 0.000 0.444 300 L N -0.726 120.511 121.223 0.024 0.000 2.027 300 L HA -0.172 4.179 4.340 0.019 0.000 0.206 300 L C 2.669 179.541 176.870 0.002 0.000 1.074 300 L CA 1.770 56.649 54.840 0.064 0.000 0.745 300 L CB -0.447 41.718 42.059 0.175 0.000 0.898 300 L HN 0.634 nan 8.230 nan 0.000 0.433 301 E N 0.503 120.701 120.200 -0.002 0.000 2.110 301 E HA -0.249 4.112 4.350 0.019 0.000 0.193 301 E C 2.311 178.871 176.600 -0.067 0.000 0.988 301 E CA 1.087 57.477 56.400 -0.017 0.000 0.804 301 E CB 0.085 29.776 29.700 -0.016 0.000 0.745 301 E HN 0.353 nan 8.360 nan 0.000 0.458 302 R N -0.107 120.328 120.500 -0.108 0.000 2.092 302 R HA -0.063 4.288 4.340 0.019 0.000 0.231 302 R C 2.377 178.567 176.300 -0.183 0.000 1.119 302 R CA 1.266 57.282 56.100 -0.140 0.000 0.970 302 R CB -0.207 29.987 30.300 -0.177 0.000 0.864 302 R HN 0.212 nan 8.270 nan 0.000 0.440 303 A N -0.280 122.372 122.820 -0.279 0.000 1.970 303 A HA 0.128 4.460 4.320 0.019 0.000 0.216 303 A C 1.348 178.662 177.584 -0.451 0.000 1.170 303 A CA 1.116 52.837 52.037 -0.525 0.000 0.645 303 A CB -0.169 18.242 19.000 -0.981 0.000 0.816 303 A HN 0.455 nan 8.150 nan 0.000 0.447 304 G N -3.062 105.619 108.800 -0.198 0.000 2.270 304 G HA2 -0.158 3.813 3.960 0.019 0.000 0.224 304 G HA3 -0.158 3.813 3.960 0.019 0.000 0.224 304 G C -0.611 174.463 174.900 0.291 0.000 1.079 304 G CA -0.044 45.069 45.100 0.022 0.000 0.807 304 G HN 0.364 nan 8.290 nan 0.000 0.492 305 W N 0.474 121.794 121.300 0.033 0.000 2.739 305 W HA 0.591 5.260 4.660 0.016 0.000 0.331 305 W C 0.292 176.840 176.519 0.050 0.000 1.049 305 W CA -1.925 55.444 57.345 0.042 0.000 1.234 305 W CB 1.272 30.762 29.460 0.049 0.000 1.404 305 W HN 0.049 nan 8.180 nan 0.000 0.477 306 K N 3.626 124.167 120.400 0.234 0.000 2.276 306 K HA 0.198 4.529 4.320 0.019 0.000 0.283 306 K C 1.391 178.086 176.600 0.158 0.000 1.044 306 K CA -0.382 55.996 56.287 0.152 0.000 0.944 306 K CB 1.337 33.892 32.500 0.092 0.000 1.012 306 K HN 0.418 nan 8.250 nan 0.000 0.472 307 I N 1.915 122.586 120.570 0.168 0.000 2.182 307 I HA -0.360 3.822 4.170 0.019 0.000 0.248 307 I C 2.117 178.352 176.117 0.197 0.000 1.073 307 I CA 1.795 63.228 61.300 0.222 0.000 1.335 307 I CB -0.492 37.611 38.000 0.172 0.000 1.031 307 I HN 0.909 nan 8.210 nan 0.000 0.420 308 G N 0.151 109.025 108.800 0.124 0.000 2.498 308 G HA2 -0.197 3.774 3.960 0.019 0.000 0.219 308 G HA3 -0.197 3.774 3.960 0.019 0.000 0.219 308 G C 0.985 175.905 174.900 0.034 0.000 1.119 308 G CA 0.739 45.891 45.100 0.087 0.000 0.766 308 G HN 0.386 nan 8.290 nan 0.000 0.552 309 D N 0.152 120.551 120.400 -0.003 0.000 2.349 309 D HA 0.067 4.718 4.640 0.019 0.000 0.224 309 D C 1.057 177.255 176.300 -0.170 0.000 1.029 309 D CA -0.029 53.896 54.000 -0.125 0.000 0.879 309 D CB 0.199 40.849 40.800 -0.250 0.000 0.906 309 D HN 0.255 nan 8.370 nan 0.000 0.528 310 L N 1.453 122.644 121.223 -0.054 0.000 2.410 310 L HA 0.050 4.401 4.340 0.019 0.000 0.273 310 L C 1.063 177.885 176.870 -0.080 0.000 1.152 310 L CA -0.102 54.699 54.840 -0.065 0.000 0.855 310 L CB 0.888 42.955 42.059 0.013 0.000 1.129 310 L HN -0.231 nan 8.230 nan 0.000 0.463 311 D N 2.438 122.775 120.400 -0.105 0.000 2.301 311 D HA 0.172 4.824 4.640 0.019 0.000 0.206 311 D C -0.065 176.192 176.300 -0.073 0.000 0.979 311 D CA 0.742 54.693 54.000 -0.082 0.000 0.874 311 D CB 0.690 41.438 40.800 -0.088 0.000 0.968 311 D HN 0.151 nan 8.370 nan 0.000 0.510 312 L N 0.436 121.609 121.223 -0.084 0.000 2.526 312 L HA 0.344 4.695 4.340 0.019 0.000 0.263 312 L C -1.629 175.159 176.870 -0.137 0.000 0.943 312 L CA -0.666 54.118 54.840 -0.092 0.000 0.859 312 L CB 2.415 44.442 42.059 -0.052 0.000 1.313 312 L HN -0.327 nan 8.230 nan 0.000 0.406 313 V N 2.995 122.782 119.914 -0.212 0.000 2.735 313 V HA 0.669 4.800 4.120 0.019 0.000 0.310 313 V C -0.829 175.144 176.094 -0.202 0.000 1.061 313 V CA -0.737 61.376 62.300 -0.313 0.000 0.913 313 V CB 2.105 33.487 31.823 -0.736 0.000 1.005 313 V HN 0.642 nan 8.190 nan 0.000 0.428 314 E N 2.363 122.483 120.200 -0.134 0.000 2.191 314 E HA 0.740 5.101 4.350 0.019 0.000 0.263 314 E C -0.664 175.931 176.600 -0.009 0.000 0.881 314 E CA -0.340 56.034 56.400 -0.042 0.000 0.757 314 E CB 2.352 32.059 29.700 0.011 0.000 1.147 314 E HN 0.850 nan 8.360 nan 0.000 0.414 315 A N 2.756 125.604 122.820 0.046 0.000 2.374 315 A HA 0.425 4.756 4.320 0.019 0.000 0.317 315 A C -0.944 176.757 177.584 0.195 0.000 1.094 315 A CA -0.729 51.389 52.037 0.134 0.000 0.765 315 A CB 0.912 20.022 19.000 0.184 0.000 1.268 315 A HN 0.642 nan 8.150 nan 0.000 0.438 316 H N 1.065 120.191 119.070 0.093 0.000 2.742 316 H HA 0.311 4.879 4.556 0.020 0.000 0.302 316 H C -0.264 175.123 175.328 0.099 0.000 1.069 316 H CA 0.161 56.257 56.048 0.080 0.000 1.446 316 H CB 0.532 30.331 29.762 0.062 0.000 1.462 316 H HN 0.609 nan 8.280 nan 0.000 0.499 317 E N 5.101 125.186 120.200 -0.191 0.000 1.892 317 E HA 0.195 4.557 4.350 0.019 0.000 0.271 317 E C 0.761 177.086 176.600 -0.460 0.000 1.146 317 E CA -0.031 56.277 56.400 -0.154 0.000 1.096 317 E CB 0.564 30.336 29.700 0.120 0.000 1.155 317 E HN 0.769 nan 8.360 nan 0.000 0.458 318 A N 3.117 125.635 122.820 -0.503 0.000 1.851 318 A HA -0.084 4.248 4.320 0.019 0.000 0.216 318 A C 0.448 177.714 177.584 -0.530 0.000 1.195 318 A CA 1.225 52.993 52.037 -0.448 0.000 0.622 318 A CB -0.026 18.982 19.000 0.013 0.000 0.831 318 A HN 0.439 nan 8.150 nan 0.000 0.444 319 F N -4.618 115.264 119.950 -0.113 0.000 2.613 319 F HA 0.587 5.126 4.527 0.020 0.000 0.314 319 F C 1.178 176.889 175.800 -0.148 0.000 1.075 319 F CA -0.533 57.428 58.000 -0.065 0.000 0.945 319 F CB 1.623 40.597 39.000 -0.043 0.000 1.310 319 F HN 0.083 nan 8.300 nan 0.000 0.467 320 A N 0.997 123.852 122.820 0.059 0.000 1.940 320 A HA -0.074 4.257 4.320 0.019 0.000 0.219 320 A C 2.179 179.544 177.584 -0.366 0.000 1.176 320 A CA 2.181 54.054 52.037 -0.274 0.000 0.631 320 A CB -1.171 17.805 19.000 -0.040 0.000 0.814 320 A HN 0.909 nan 8.150 nan 0.000 0.446 321 A N 0.403 123.149 122.820 -0.124 0.000 1.859 321 A HA -0.267 4.064 4.320 0.019 0.000 0.217 321 A C 2.151 179.591 177.584 -0.241 0.000 1.198 321 A CA 2.380 54.322 52.037 -0.158 0.000 0.629 321 A CB -0.793 18.141 19.000 -0.110 0.000 0.830 321 A HN 0.726 nan 8.150 nan 0.000 0.446 322 Q N -0.152 119.545 119.800 -0.172 0.000 2.167 322 Q HA 0.207 4.558 4.340 0.019 0.000 0.202 322 Q C 1.804 177.644 176.000 -0.267 0.000 0.970 322 Q CA 1.921 57.602 55.803 -0.204 0.000 0.855 322 Q CB -0.975 27.723 28.738 -0.066 0.000 0.911 322 Q HN 0.511 nan 8.270 nan 0.000 0.438 323 A N 0.653 123.286 122.820 -0.310 0.000 1.908 323 A HA -0.183 4.148 4.320 0.019 0.000 0.218 323 A C 2.281 179.643 177.584 -0.370 0.000 1.181 323 A CA 1.518 53.346 52.037 -0.347 0.000 0.627 323 A CB -1.114 17.521 19.000 -0.609 0.000 0.818 323 A HN 0.647 nan 8.150 nan 0.000 0.445 324 C N -0.978 118.011 119.300 -0.519 0.000 2.457 324 C HA 0.207 4.678 4.460 0.019 0.000 0.278 324 C C 3.237 178.002 174.990 -0.375 0.000 1.309 324 C CA 0.297 59.117 59.018 -0.330 0.000 1.735 324 C CB -1.427 26.145 27.740 -0.280 0.000 1.992 324 C HN 0.701 nan 8.230 nan 0.000 0.493 325 A N 0.920 123.394 122.820 -0.576 0.000 1.877 325 A HA -0.109 4.222 4.320 0.019 0.000 0.216 325 A C 2.341 179.419 177.584 -0.844 0.000 1.186 325 A CA 2.157 53.529 52.037 -1.108 0.000 0.620 325 A CB -0.915 17.308 19.000 -1.296 0.000 0.822 325 A HN 0.351 nan 8.150 nan 0.000 0.443 326 V N 0.635 120.286 119.914 -0.438 0.000 2.324 326 V HA -0.302 3.829 4.120 0.019 0.000 0.250 326 V C 2.398 178.379 176.094 -0.189 0.000 1.060 326 V CA 2.465 64.639 62.300 -0.211 0.000 1.042 326 V CB -1.042 30.773 31.823 -0.014 0.000 0.650 326 V HN 0.608 nan 8.190 nan 0.000 0.450 327 N N -0.015 118.612 118.700 -0.122 0.000 2.051 327 N HA -0.109 4.642 4.740 0.019 0.000 0.192 327 N C 1.824 177.235 175.510 -0.163 0.000 1.049 327 N CA 1.405 54.430 53.050 -0.041 0.000 0.845 327 N CB -0.286 38.289 38.487 0.146 0.000 1.031 327 N HN 0.407 nan 8.380 nan 0.000 0.425 328 K N 0.592 120.911 120.400 -0.135 0.000 2.020 328 K HA -0.191 4.140 4.320 0.019 0.000 0.212 328 K C 1.647 178.215 176.600 -0.053 0.000 1.050 328 K CA 1.539 57.790 56.287 -0.061 0.000 0.929 328 K CB -0.321 32.187 32.500 0.012 0.000 0.714 328 K HN 0.334 nan 8.250 nan 0.000 0.443 329 D N 0.952 121.317 120.400 -0.057 0.000 2.106 329 D HA -0.200 4.451 4.640 0.019 0.000 0.191 329 D C 1.932 178.154 176.300 -0.131 0.000 0.997 329 D CA 1.413 55.434 54.000 0.035 0.000 0.834 329 D CB 0.060 40.951 40.800 0.151 0.000 0.956 329 D HN 0.140 nan 8.370 nan 0.000 0.448 330 L N -0.434 120.589 121.223 -0.333 0.000 2.023 330 L HA 0.052 4.403 4.340 0.019 0.000 0.205 330 L C 2.207 178.759 176.870 -0.530 0.000 1.073 330 L CA 1.225 55.728 54.840 -0.562 0.000 0.745 330 L CB -0.435 40.957 42.059 -1.111 0.000 0.900 330 L HN 0.390 nan 8.230 nan 0.000 0.435 331 G N -1.438 107.025 108.800 -0.562 0.000 2.176 331 G HA2 -0.220 3.751 3.960 0.019 0.000 0.232 331 G HA3 -0.220 3.751 3.960 0.019 0.000 0.232 331 G C -0.094 174.753 174.900 -0.089 0.000 0.986 331 G CA -0.077 44.877 45.100 -0.244 0.000 0.643 331 G HN 0.294 nan 8.290 nan 0.000 0.522 332 W N 1.207 122.529 121.300 0.037 0.000 2.253 332 W HA 0.511 5.183 4.660 0.021 0.000 0.348 332 W C 0.165 176.703 176.519 0.032 0.000 1.267 332 W CA -1.645 55.721 57.345 0.034 0.000 1.298 332 W CB 0.134 29.617 29.460 0.039 0.000 1.181 332 W HN 0.137 nan 8.180 nan 0.000 0.585 333 D N 3.820 124.401 120.400 0.301 0.000 2.389 333 D HA 0.032 4.683 4.640 0.019 0.000 0.263 333 D C -1.139 175.265 176.300 0.174 0.000 1.255 333 D CA -2.023 52.087 54.000 0.183 0.000 0.914 333 D CB 0.874 41.739 40.800 0.107 0.000 1.116 333 D HN 0.186 nan 8.370 nan 0.000 0.502 334 P HA -0.080 nan 4.420 nan 0.000 0.244 334 P C 0.596 177.937 177.300 0.068 0.000 1.211 334 P CA 0.409 63.603 63.100 0.157 0.000 0.760 334 P CB -0.138 31.660 31.700 0.163 0.000 0.961 335 S N -0.632 115.097 115.700 0.049 0.000 2.575 335 S HA 0.059 4.540 4.470 0.019 0.000 0.215 335 S C 1.444 176.039 174.600 -0.008 0.000 0.966 335 S CA -0.232 57.977 58.200 0.015 0.000 0.911 335 S CB -1.047 62.164 63.200 0.017 0.000 0.780 335 S HN 0.351 nan 8.310 nan 0.000 0.514 336 I N -1.681 118.876 120.570 -0.021 0.000 3.936 336 I HA 0.533 4.714 4.170 0.019 0.000 0.330 336 I C -0.797 175.246 176.117 -0.123 0.000 1.509 336 I CA -0.595 60.666 61.300 -0.064 0.000 1.126 336 I CB 0.769 38.727 38.000 -0.070 0.000 1.115 336 I HN -0.060 nan 8.210 nan 0.000 0.424 337 V N 2.435 122.290 119.914 -0.099 0.000 2.417 337 V HA 0.379 4.510 4.120 0.019 0.000 0.291 337 V C -0.080 175.986 176.094 -0.048 0.000 1.024 337 V CA -0.487 61.740 62.300 -0.122 0.000 0.861 337 V CB 1.000 32.764 31.823 -0.099 0.000 0.985 337 V HN 0.531 nan 8.190 nan 0.000 0.436 338 N N 2.823 121.500 118.700 -0.038 0.000 2.725 338 N HA -0.152 4.599 4.740 0.019 0.000 0.251 338 N C 0.901 176.402 175.510 -0.015 0.000 1.031 338 N CA 0.850 53.897 53.050 -0.005 0.000 0.720 338 N CB -1.025 37.465 38.487 0.005 0.000 0.930 338 N HN 0.453 nan 8.380 nan 0.000 0.543 339 V N -0.511 119.394 119.914 -0.015 0.000 2.660 339 V HA -0.226 3.905 4.120 0.019 0.000 0.257 339 V C 1.428 177.519 176.094 -0.005 0.000 1.088 339 V CA 1.834 64.124 62.300 -0.017 0.000 1.106 339 V CB -0.139 31.675 31.823 -0.016 0.000 0.686 339 V HN 0.521 nan 8.190 nan 0.000 0.481 340 N N -0.169 118.555 118.700 0.041 0.000 2.275 340 N HA 0.379 5.130 4.740 0.019 0.000 0.236 340 N C 0.475 176.068 175.510 0.138 0.000 1.154 340 N CA 0.910 54.008 53.050 0.080 0.000 0.866 340 N CB 1.095 39.686 38.487 0.173 0.000 1.093 340 N HN 0.516 nan 8.380 nan 0.000 0.515 341 G N -1.073 107.758 108.800 0.051 0.000 2.655 341 G HA2 0.190 4.161 3.960 0.019 0.000 0.680 341 G HA3 0.190 4.161 3.960 0.019 0.000 0.680 341 G C -0.335 174.589 174.900 0.040 0.000 1.302 341 G CA -0.582 44.538 45.100 0.032 0.000 0.872 341 G HN 0.460 nan 8.290 nan 0.000 0.540 342 G N -2.406 106.409 108.800 0.025 0.000 2.921 342 G HA2 0.823 4.795 3.960 0.019 0.000 0.291 342 G HA3 0.823 4.795 3.960 0.019 0.000 0.291 342 G C 1.077 176.018 174.900 0.069 0.000 1.370 342 G CA 1.066 46.200 45.100 0.057 0.000 0.847 342 G HN 2.037 nan 8.290 nan 0.000 0.532 343 A N -0.674 122.193 122.820 0.079 0.000 1.978 343 A HA 0.016 4.348 4.320 0.019 0.000 0.220 343 A C 2.248 179.882 177.584 0.083 0.000 1.170 343 A CA 1.518 53.599 52.037 0.074 0.000 0.636 343 A CB -0.605 18.408 19.000 0.022 0.000 0.810 343 A HN 0.532 nan 8.150 nan 0.000 0.448 344 I N -0.902 119.712 120.570 0.074 0.000 2.454 344 I HA -0.262 3.919 4.170 0.019 0.000 0.254 344 I C 2.609 178.808 176.117 0.138 0.000 1.156 344 I CA 1.114 62.477 61.300 0.106 0.000 1.433 344 I CB -0.147 37.919 38.000 0.110 0.000 1.082 344 I HN 0.402 nan 8.210 nan 0.000 0.432 345 A N 0.254 123.128 122.820 0.089 0.000 1.984 345 A HA 0.202 4.533 4.320 0.019 0.000 0.203 345 A C 2.088 179.742 177.584 0.117 0.000 1.292 345 A CA 0.156 52.198 52.037 0.009 0.000 0.782 345 A CB -0.291 18.691 19.000 -0.031 0.000 0.924 345 A HN 0.231 nan 8.150 nan 0.000 0.475 346 I N -0.533 120.117 120.570 0.133 0.000 2.500 346 I HA 0.233 4.414 4.170 0.019 0.000 0.252 346 I C 1.301 177.530 176.117 0.186 0.000 1.142 346 I CA 1.142 62.501 61.300 0.098 0.000 1.451 346 I CB -0.065 37.916 38.000 -0.032 0.000 1.093 346 I HN 0.506 nan 8.210 nan 0.000 0.430 347 G N 0.784 109.709 108.800 0.207 0.000 2.354 347 G HA2 -0.091 3.880 3.960 0.019 0.000 0.582 347 G HA3 -0.091 3.880 3.960 0.019 0.000 0.582 347 G C -1.207 173.658 174.900 -0.058 0.000 1.316 347 G CA -0.680 44.389 45.100 -0.053 0.000 0.995 347 G HN 0.059 nan 8.290 nan 0.000 0.573 348 N N 0.872 119.494 118.700 -0.130 0.000 2.732 348 N HA 0.414 5.165 4.740 0.019 0.000 0.235 348 N C -2.806 172.670 175.510 -0.058 0.000 1.466 348 N CA -1.105 51.923 53.050 -0.037 0.000 0.751 348 N CB 1.936 40.421 38.487 -0.003 0.000 1.317 348 N HN 0.358 nan 8.380 nan 0.000 0.525 349 P HA 0.149 nan 4.420 nan 0.000 0.271 349 P C 1.521 178.791 177.300 -0.051 0.000 1.380 349 P CA -0.168 62.903 63.100 -0.048 0.000 0.992 349 P CB 0.355 32.029 31.700 -0.042 0.000 1.230 350 I N 2.633 123.176 120.570 -0.046 0.000 2.151 350 I HA -0.359 3.822 4.170 0.019 0.000 0.236 350 I C 2.559 178.638 176.117 -0.063 0.000 1.000 350 I CA 2.388 63.660 61.300 -0.046 0.000 1.285 350 I CB -1.391 36.589 38.000 -0.034 0.000 0.994 350 I HN 0.327 nan 8.210 nan 0.000 0.396 351 G N -0.299 108.467 108.800 -0.056 0.000 2.450 351 G HA2 -0.158 3.813 3.960 0.019 0.000 0.220 351 G HA3 -0.158 3.813 3.960 0.019 0.000 0.220 351 G C 1.653 176.507 174.900 -0.077 0.000 1.130 351 G CA 0.899 45.962 45.100 -0.062 0.000 0.760 351 G HN 0.590 nan 8.290 nan 0.000 0.557 352 A N -0.042 122.731 122.820 -0.078 0.000 2.081 352 A HA 0.352 4.683 4.320 0.019 0.000 0.214 352 A C 2.535 180.067 177.584 -0.087 0.000 1.158 352 A CA 1.425 53.413 52.037 -0.081 0.000 0.724 352 A CB -0.212 18.741 19.000 -0.078 0.000 0.826 352 A HN 0.237 nan 8.150 nan 0.000 0.463 353 S N 0.184 115.822 115.700 -0.104 0.000 2.369 353 S HA -0.171 4.310 4.470 0.019 0.000 0.225 353 S C 2.110 176.621 174.600 -0.148 0.000 1.043 353 S CA 1.633 59.751 58.200 -0.138 0.000 1.074 353 S CB -0.717 62.344 63.200 -0.233 0.000 0.962 353 S HN 0.771 nan 8.310 nan 0.000 0.433 354 G N 0.613 109.318 108.800 -0.158 0.000 2.485 354 G HA2 -0.102 3.869 3.960 0.019 0.000 0.221 354 G HA3 -0.102 3.869 3.960 0.019 0.000 0.221 354 G C 1.378 176.236 174.900 -0.069 0.000 1.115 354 G CA 1.131 46.163 45.100 -0.113 0.000 0.751 354 G HN 0.610 nan 8.290 nan 0.000 0.567 355 A N -0.044 122.736 122.820 -0.068 0.000 1.984 355 A HA 0.221 4.552 4.320 0.019 0.000 0.214 355 A C 2.344 179.912 177.584 -0.026 0.000 1.173 355 A CA 1.253 53.262 52.037 -0.047 0.000 0.673 355 A CB -0.289 18.677 19.000 -0.057 0.000 0.830 355 A HN 0.204 nan 8.150 nan 0.000 0.453 356 R N 1.212 121.689 120.500 -0.038 0.000 2.083 356 R HA -0.146 4.205 4.340 0.019 0.000 0.237 356 R C 2.010 178.307 176.300 -0.005 0.000 1.137 356 R CA 2.101 58.184 56.100 -0.029 0.000 0.951 356 R CB -0.798 29.475 30.300 -0.046 0.000 0.851 356 R HN 0.735 nan 8.270 nan 0.000 0.434 357 I N -1.768 118.801 120.570 -0.002 0.000 2.493 357 I HA -0.180 4.001 4.170 0.019 0.000 0.254 357 I C 2.185 178.325 176.117 0.038 0.000 1.160 357 I CA 1.192 62.509 61.300 0.027 0.000 1.445 357 I CB -0.381 37.642 38.000 0.038 0.000 1.086 357 I HN 0.098 nan 8.210 nan 0.000 0.433 358 L N 1.460 122.698 121.223 0.025 0.000 2.093 358 L HA -0.160 4.191 4.340 0.019 0.000 0.208 358 L C 2.414 179.321 176.870 0.062 0.000 1.085 358 L CA 1.563 56.421 54.840 0.030 0.000 0.755 358 L CB -0.650 41.413 42.059 0.007 0.000 0.904 358 L HN 0.431 nan 8.230 nan 0.000 0.435 359 N N -0.854 117.901 118.700 0.093 0.000 2.043 359 N HA -0.188 4.563 4.740 0.019 0.000 0.193 359 N C 1.564 177.249 175.510 0.290 0.000 1.037 359 N CA 2.067 55.244 53.050 0.212 0.000 0.851 359 N CB -0.105 38.493 38.487 0.185 0.000 1.027 359 N HN 0.319 nan 8.380 nan 0.000 0.422 360 T N 2.778 117.437 114.554 0.175 0.000 2.720 360 T HA -0.096 4.265 4.350 0.019 0.000 0.268 360 T C 1.950 176.761 174.700 0.184 0.000 1.037 360 T CA 0.510 62.725 62.100 0.192 0.000 1.144 360 T CB -0.217 68.730 68.868 0.131 0.000 0.864 360 T HN 0.172 nan 8.240 nan 0.000 0.444 361 L N 0.692 121.984 121.223 0.115 0.000 1.994 361 L HA -0.062 4.289 4.340 0.019 0.000 0.208 361 L C 2.410 179.315 176.870 0.058 0.000 1.071 361 L CA 1.712 56.593 54.840 0.069 0.000 0.745 361 L CB -0.594 41.489 42.059 0.039 0.000 0.892 361 L HN 0.334 nan 8.230 nan 0.000 0.431 362 L N -1.234 120.009 121.223 0.033 0.000 2.127 362 L HA -0.283 4.068 4.340 0.019 0.000 0.211 362 L C 2.456 179.231 176.870 -0.157 0.000 1.089 362 L CA 1.445 56.229 54.840 -0.093 0.000 0.757 362 L CB -0.504 41.436 42.059 -0.198 0.000 0.899 362 L HN 0.205 nan 8.230 nan 0.000 0.434 363 F N -0.329 119.642 119.950 0.035 0.000 2.317 363 F HA -0.096 4.426 4.527 -0.008 0.000 0.293 363 F C 2.595 178.415 175.800 0.032 0.000 1.085 363 F CA 0.908 58.931 58.000 0.038 0.000 1.390 363 F CB -0.114 38.920 39.000 0.057 0.000 1.077 363 F HN -0.022 nan 8.300 nan 0.000 0.517 364 E N 0.387 120.709 120.200 0.203 0.000 2.107 364 E HA -0.165 4.196 4.350 0.019 0.000 0.191 364 E C 2.173 178.806 176.600 0.055 0.000 0.982 364 E CA 1.211 57.678 56.400 0.111 0.000 0.809 364 E CB -0.259 29.494 29.700 0.088 0.000 0.756 364 E HN 0.290 nan 8.360 nan 0.000 0.459 365 M N 0.069 119.690 119.600 0.034 0.000 2.088 365 M HA -0.260 4.231 4.480 0.019 0.000 0.256 365 M C 2.395 178.694 176.300 -0.002 0.000 1.071 365 M CA 2.108 57.410 55.300 0.003 0.000 1.097 365 M CB -0.288 32.305 32.600 -0.011 0.000 1.315 365 M HN 0.032 nan 8.290 nan 0.000 0.406 366 K N 0.028 120.422 120.400 -0.010 0.000 2.007 366 K HA -0.161 4.170 4.320 0.019 0.000 0.206 366 K C 2.070 178.679 176.600 0.015 0.000 1.047 366 K CA 1.197 57.476 56.287 -0.014 0.000 0.937 366 K CB -0.179 32.293 32.500 -0.046 0.000 0.718 366 K HN 0.121 nan 8.250 nan 0.000 0.438 367 R N 1.021 121.548 120.500 0.045 0.000 2.153 367 R HA -0.223 4.128 4.340 0.019 0.000 0.252 367 R C 2.000 178.313 176.300 0.022 0.000 1.158 367 R CA 2.374 58.502 56.100 0.048 0.000 0.975 367 R CB -0.152 30.190 30.300 0.069 0.000 0.871 367 R HN 0.322 nan 8.270 nan 0.000 0.450 368 R N -1.403 119.105 120.500 0.014 0.000 2.404 368 R HA 0.184 4.535 4.340 0.019 0.000 0.237 368 R C 0.321 176.618 176.300 -0.005 0.000 0.907 368 R CA 0.559 56.660 56.100 0.001 0.000 1.063 368 R CB 0.419 30.717 30.300 -0.003 0.000 1.134 368 R HN 0.188 nan 8.270 nan 0.000 0.529 369 G N 1.018 109.815 108.800 -0.005 0.000 2.462 369 G HA2 -0.143 3.828 3.960 0.019 0.000 0.283 369 G HA3 -0.143 3.828 3.960 0.019 0.000 0.283 369 G C -0.126 174.762 174.900 -0.019 0.000 1.043 369 G CA 0.094 45.187 45.100 -0.011 0.000 1.300 369 G HN 0.651 nan 8.290 nan 0.000 0.518 370 A N 1.128 123.935 122.820 -0.021 0.000 2.312 370 A HA 0.863 5.194 4.320 0.019 0.000 0.328 370 A C 1.199 178.760 177.584 -0.038 0.000 1.158 370 A CA -0.208 51.808 52.037 -0.035 0.000 0.821 370 A CB 0.842 19.821 19.000 -0.035 0.000 1.170 370 A HN 0.566 nan 8.150 nan 0.000 0.490 371 R N 0.433 120.894 120.500 -0.064 0.000 2.090 371 R HA 0.062 4.413 4.340 0.019 0.000 0.219 371 R C -0.340 175.908 176.300 -0.086 0.000 1.100 371 R CA 0.883 56.941 56.100 -0.070 0.000 0.991 371 R CB -0.046 30.193 30.300 -0.102 0.000 0.893 371 R HN 0.617 nan 8.270 nan 0.000 0.443 372 K N 0.387 120.688 120.400 -0.166 0.000 2.376 372 K HA 0.459 4.791 4.320 0.019 0.000 0.257 372 K C -0.661 175.908 176.600 -0.050 0.000 0.939 372 K CA -0.426 55.727 56.287 -0.222 0.000 0.809 372 K CB 2.363 34.389 32.500 -0.790 0.000 1.121 372 K HN 0.101 nan 8.250 nan 0.000 0.425 373 G N 1.836 110.707 108.800 0.118 0.000 2.619 373 G HA2 0.747 4.718 3.960 0.019 0.000 0.296 373 G HA3 0.747 4.718 3.960 0.019 0.000 0.296 373 G C -1.870 173.120 174.900 0.149 0.000 1.334 373 G CA -0.713 44.437 45.100 0.084 0.000 0.934 373 G HN 0.504 nan 8.290 nan 0.000 0.476 374 L N 0.698 121.955 121.223 0.057 0.000 2.493 374 L HA 0.829 5.180 4.340 0.019 0.000 0.265 374 L C -0.444 176.430 176.870 0.007 0.000 0.954 374 L CA -0.828 54.051 54.840 0.066 0.000 0.844 374 L CB 1.938 44.050 42.059 0.088 0.000 1.302 374 L HN 0.830 nan 8.230 nan 0.000 0.405 375 A N 2.655 125.502 122.820 0.045 0.000 2.337 375 A HA 0.837 5.168 4.320 0.019 0.000 0.329 375 A C -0.623 177.006 177.584 0.077 0.000 1.146 375 A CA -0.403 51.658 52.037 0.041 0.000 0.800 375 A CB 1.840 20.864 19.000 0.040 0.000 1.220 375 A HN 0.653 nan 8.150 nan 0.000 0.472 376 T N 1.673 116.280 114.554 0.089 0.000 3.097 376 T HA 0.571 4.932 4.350 0.019 0.000 0.332 376 T C -1.497 173.285 174.700 0.137 0.000 1.269 376 T CA -0.301 61.875 62.100 0.127 0.000 1.076 376 T CB 0.302 69.279 68.868 0.181 0.000 1.209 376 T HN 0.525 nan 8.240 nan 0.000 0.474 377 L N 3.405 124.699 121.223 0.118 0.000 2.303 377 L HA 0.828 5.179 4.340 0.019 0.000 0.266 377 L C 0.389 177.353 176.870 0.157 0.000 1.011 377 L CA -0.829 54.089 54.840 0.130 0.000 0.818 377 L CB 1.803 43.840 42.059 -0.038 0.000 1.326 377 L HN 0.942 nan 8.230 nan 0.000 0.435 378 C N 0.589 120.020 119.300 0.218 0.000 2.391 378 C HA 0.878 5.349 4.460 0.019 0.000 0.339 378 C C -0.312 174.783 174.990 0.174 0.000 1.205 378 C CA -0.872 58.254 59.018 0.181 0.000 1.937 378 C CB 0.147 27.989 27.740 0.171 0.000 2.341 378 C HN 0.636 nan 8.230 nan 0.000 0.516 379 I N 2.668 123.320 120.570 0.137 0.000 2.569 379 I HA 0.501 4.682 4.170 0.019 0.000 0.290 379 I C 0.903 177.091 176.117 0.118 0.000 1.088 379 I CA -0.365 61.004 61.300 0.116 0.000 1.047 379 I CB 1.776 39.833 38.000 0.094 0.000 1.237 379 I HN 1.040 nan 8.210 nan 0.000 0.421 380 G N 2.905 111.770 108.800 0.109 0.000 2.432 380 G HA2 0.388 4.359 3.960 0.019 0.000 0.239 380 G HA3 0.388 4.359 3.960 0.019 0.000 0.239 380 G C 0.852 175.814 174.900 0.104 0.000 1.291 380 G CA 0.502 45.664 45.100 0.102 0.000 0.863 380 G HN 1.263 nan 8.290 nan 0.000 0.560 381 G N 0.432 109.316 108.800 0.140 0.000 2.256 381 G HA2 0.252 4.223 3.960 0.019 0.000 0.272 381 G HA3 0.252 4.223 3.960 0.019 0.000 0.272 381 G C 1.082 176.093 174.900 0.184 0.000 1.076 381 G CA 0.628 45.853 45.100 0.207 0.000 0.882 381 G HN 2.515 nan 8.290 nan 0.000 0.497 382 G N -1.202 107.696 108.800 0.164 0.000 2.247 382 G HA2 0.020 3.991 3.960 0.019 0.000 0.260 382 G HA3 0.020 3.991 3.960 0.019 0.000 0.260 382 G C 0.201 175.169 174.900 0.113 0.000 0.852 382 G CA 1.406 46.587 45.100 0.134 0.000 1.281 382 G HN 1.270 nan 8.290 nan 0.000 0.378 383 M N -0.548 119.117 119.600 0.109 0.000 2.755 383 M HA 0.716 5.207 4.480 0.019 0.000 0.273 383 M C 0.217 176.578 176.300 0.102 0.000 1.278 383 M CA -0.277 55.083 55.300 0.100 0.000 0.819 383 M CB 2.648 35.308 32.600 0.101 0.000 1.694 383 M HN 0.877 nan 8.290 nan 0.000 0.460 384 G N 0.289 109.149 108.800 0.101 0.000 2.732 384 G HA2 0.592 4.563 3.960 0.019 0.000 0.296 384 G HA3 0.592 4.563 3.960 0.019 0.000 0.296 384 G C -2.498 172.472 174.900 0.117 0.000 1.448 384 G CA -0.509 44.656 45.100 0.108 0.000 0.911 384 G HN 0.640 nan 8.290 nan 0.000 0.528 385 V N 0.136 120.126 119.914 0.127 0.000 2.789 385 V HA 0.953 5.084 4.120 0.019 0.000 0.311 385 V C -0.670 175.518 176.094 0.155 0.000 1.073 385 V CA -0.089 62.307 62.300 0.161 0.000 0.921 385 V CB 1.708 33.637 31.823 0.177 0.000 1.009 385 V HN 2.090 nan 8.190 nan 0.000 0.426 386 A N 7.465 130.394 122.820 0.182 0.000 2.459 386 A HA 0.839 5.170 4.320 0.019 0.000 0.296 386 A C -0.971 176.725 177.584 0.187 0.000 1.039 386 A CA -0.523 51.611 52.037 0.161 0.000 0.698 386 A CB 1.786 20.874 19.000 0.148 0.000 1.261 386 A HN 1.357 nan 8.150 nan 0.000 0.405 387 M N 2.173 121.868 119.600 0.158 0.000 2.535 387 M HA 0.619 5.110 4.480 0.019 0.000 0.314 387 M C -1.647 174.718 176.300 0.108 0.000 1.153 387 M CA -0.394 55.002 55.300 0.160 0.000 0.924 387 M CB 1.674 34.361 32.600 0.145 0.000 1.710 387 M HN 0.650 nan 8.290 nan 0.000 0.451 388 C N 5.135 124.476 119.300 0.069 0.000 2.303 388 C HA 0.644 5.115 4.460 0.019 0.000 0.326 388 C C -0.237 174.795 174.990 0.071 0.000 1.285 388 C CA -0.883 58.174 59.018 0.065 0.000 1.675 388 C CB 0.147 27.794 27.740 -0.154 0.000 2.289 388 C HN 0.617 nan 8.230 nan 0.000 0.512 389 I N 3.082 123.751 120.570 0.164 0.000 2.441 389 I HA 0.483 4.664 4.170 0.019 0.000 0.295 389 I C 0.050 176.323 176.117 0.260 0.000 0.994 389 I CA -0.083 61.304 61.300 0.145 0.000 1.144 389 I CB 1.512 39.563 38.000 0.086 0.000 1.314 389 I HN 0.730 nan 8.210 nan 0.000 0.445 390 E N 3.954 124.297 120.200 0.239 0.000 2.212 390 E HA 0.446 4.807 4.350 0.019 0.000 0.268 390 E C -0.553 176.116 176.600 0.116 0.000 0.902 390 E CA -0.477 56.074 56.400 0.253 0.000 0.779 390 E CB 1.924 31.846 29.700 0.369 0.000 1.172 390 E HN 0.696 nan 8.360 nan 0.000 0.409 391 S N 3.507 119.248 115.700 0.070 0.000 2.614 391 S HA 0.477 4.958 4.470 0.019 0.000 0.265 391 S C 0.153 174.773 174.600 0.032 0.000 1.303 391 S CA -0.602 57.616 58.200 0.030 0.000 1.000 391 S CB 0.727 63.930 63.200 0.006 0.000 0.935 391 S HN 0.486 nan 8.310 nan 0.000 0.551 392 L N 0.000 121.232 121.223 0.015 0.000 2.949 392 L HA 0.000 4.351 4.340 0.019 0.000 0.249 392 L CA 0.000 54.849 54.840 0.015 0.000 0.813 392 L CB 0.000 42.067 42.059 0.014 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502