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 3go7_1_A DATA FIRST_RESID 13 DATA SEQUENCE APRVCVVGSV NMDLTFVVDA LPRPGETVLA ASLTRTPGGK GANQAVAAAR DATA SEQUENCE AGAQVQFSGA FGDDPAAAQL RAHLRANAVG LDRTVTVPGP SGTAIIVVDA DATA SEQUENCE SAENTVLVAP GANAHLTPVP SAVANCDVLL TQLEIPVATA LAAARAAQSA DATA SEQUENCE DAVVMVNASP AGQDRSSLQD LAAIADVVIA NEHEANDWPS PPTHFVITLG DATA SEQUENCE VRGARYVGAD GVFEVPAPTV TPVDTAGAGD VFAGVLAANW PRNPGSPAER DATA SEQUENCE LRALRRACAA GALATLVSGV GDCAPAAAAI DAALRAN 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.593 177.584 0.014 0.000 1.274 13 A CA 0.000 52.042 52.037 0.009 0.000 0.836 13 A CB 0.000 19.005 19.000 0.008 0.000 0.831 14 P HA 0.453 nan 4.420 nan 0.000 0.271 14 P C -0.486 176.831 177.300 0.028 0.000 1.216 14 P CA 0.032 63.148 63.100 0.026 0.000 0.771 14 P CB 0.475 32.195 31.700 0.034 0.000 0.864 15 R N 1.791 122.309 120.500 0.031 0.000 2.215 15 R HA 0.410 4.766 4.340 0.027 0.000 0.337 15 R C -0.804 175.516 176.300 0.034 0.000 1.010 15 R CA -0.658 55.460 56.100 0.030 0.000 0.871 15 R CB 0.721 31.037 30.300 0.026 0.000 1.134 15 R HN 0.249 nan 8.270 nan 0.000 0.477 16 V N 3.302 123.237 119.914 0.036 0.000 2.427 16 V HA 0.204 4.340 4.120 0.027 0.000 0.286 16 V C -0.199 175.919 176.094 0.039 0.000 1.034 16 V CA -0.802 61.520 62.300 0.037 0.000 0.893 16 V CB 1.648 33.495 31.823 0.039 0.000 0.982 16 V HN 0.831 nan 8.190 nan 0.000 0.452 17 C N 6.966 126.284 119.300 0.030 0.000 2.264 17 C HA 0.665 5.141 4.460 0.027 0.000 0.322 17 C C -0.100 174.902 174.990 0.020 0.000 1.210 17 C CA -0.466 58.567 59.018 0.025 0.000 1.539 17 C CB -0.204 27.541 27.740 0.008 0.000 2.167 17 C HN 0.689 nan 8.230 nan 0.000 0.463 18 V N 7.385 127.330 119.914 0.052 0.000 2.408 18 V HA 0.338 4.474 4.120 0.027 0.000 0.267 18 V C 0.200 176.262 176.094 -0.054 0.000 1.047 18 V CA -0.232 62.107 62.300 0.065 0.000 0.937 18 V CB 1.068 33.020 31.823 0.215 0.000 0.999 18 V HN 0.679 nan 8.190 nan 0.000 0.472 19 V N 5.172 125.034 119.914 -0.087 0.000 2.347 19 V HA 0.945 5.081 4.120 0.027 0.000 0.280 19 V C 0.680 176.701 176.094 -0.120 0.000 1.021 19 V CA 0.614 62.803 62.300 -0.184 0.000 0.847 19 V CB 0.747 32.495 31.823 -0.126 0.000 0.990 19 V HN 1.135 nan 8.190 nan 0.000 0.444 20 G N 3.666 112.360 108.800 -0.176 0.000 2.450 20 G HA2 0.531 4.507 3.960 0.027 0.000 0.273 20 G HA3 0.531 4.507 3.960 0.027 0.000 0.273 20 G C -0.837 174.118 174.900 0.091 0.000 1.221 20 G CA 0.101 45.208 45.100 0.011 0.000 0.900 20 G HN 0.823 nan 8.290 nan 0.000 0.483 21 S N -1.515 114.295 115.700 0.184 0.000 2.537 21 S HA 0.782 5.268 4.470 0.027 0.000 0.301 21 S C -0.927 173.767 174.600 0.157 0.000 1.092 21 S CA -0.711 57.574 58.200 0.141 0.000 1.048 21 S CB 1.921 65.153 63.200 0.053 0.000 1.053 21 S HN 1.722 nan 8.310 nan 0.000 0.501 22 V N 2.265 122.215 119.914 0.060 0.000 2.588 22 V HA 0.660 4.796 4.120 0.027 0.000 0.304 22 V C -1.715 174.368 176.094 -0.020 0.000 1.042 22 V CA -0.584 61.684 62.300 -0.052 0.000 0.877 22 V CB 1.681 33.380 31.823 -0.206 0.000 0.996 22 V HN 1.022 nan 8.190 nan 0.000 0.425 23 N N 4.821 123.520 118.700 -0.001 0.000 2.262 23 N HA 0.512 5.268 4.740 0.027 0.000 0.295 23 N C -1.041 174.477 175.510 0.014 0.000 1.161 23 N CA -0.646 52.414 53.050 0.016 0.000 0.767 23 N CB 1.992 40.488 38.487 0.014 0.000 1.499 23 N HN 0.710 nan 8.380 nan 0.000 0.476 24 M N 1.302 120.916 119.600 0.023 0.000 2.146 24 M HA 0.267 4.763 4.480 0.027 0.000 0.357 24 M C -1.086 175.215 176.300 0.001 0.000 1.261 24 M CA -0.026 55.277 55.300 0.004 0.000 1.106 24 M CB 0.153 32.762 32.600 0.015 0.000 1.612 24 M HN 0.258 nan 8.290 nan 0.000 0.470 25 D N 5.496 125.884 120.400 -0.021 0.000 2.225 25 D HA 0.351 5.007 4.640 0.027 0.000 0.248 25 D C -0.877 175.413 176.300 -0.015 0.000 1.096 25 D CA 0.155 54.150 54.000 -0.008 0.000 0.863 25 D CB 0.929 41.716 40.800 -0.022 0.000 1.156 25 D HN 0.610 nan 8.370 nan 0.000 0.450 26 L N 2.359 123.598 121.223 0.026 0.000 2.276 26 L HA 0.314 4.670 4.340 0.027 0.000 0.286 26 L C 0.106 176.981 176.870 0.009 0.000 1.024 26 L CA -0.451 54.378 54.840 -0.018 0.000 0.826 26 L CB 1.057 43.180 42.059 0.107 0.000 1.211 26 L HN 0.137 nan 8.230 nan 0.000 0.422 27 T N 3.072 117.541 114.554 -0.141 0.000 2.758 27 T HA 0.533 4.899 4.350 0.027 0.000 0.285 27 T C -0.437 174.151 174.700 -0.187 0.000 0.981 27 T CA -0.212 61.859 62.100 -0.048 0.000 0.965 27 T CB 0.521 69.367 68.868 -0.037 0.000 0.927 27 T HN 0.093 nan 8.240 nan 0.000 0.448 28 F N 1.771 121.717 119.950 -0.007 0.000 2.436 28 F HA 0.520 5.060 4.527 0.022 0.000 0.340 28 F C 0.175 175.972 175.800 -0.006 0.000 1.113 28 F CA -1.145 56.851 58.000 -0.006 0.000 1.022 28 F CB 1.404 40.401 39.000 -0.005 0.000 1.128 28 F HN 0.189 nan 8.300 nan 0.000 0.466 29 V N 4.725 124.719 119.914 0.133 0.000 2.407 29 V HA 0.552 4.688 4.120 0.027 0.000 0.278 29 V C -0.127 176.023 176.094 0.093 0.000 1.037 29 V CA -0.638 61.714 62.300 0.087 0.000 0.900 29 V CB 1.145 32.991 31.823 0.039 0.000 0.983 29 V HN 0.622 nan 8.190 nan 0.000 0.459 30 V N 1.240 121.196 119.914 0.070 0.000 3.126 30 V HA 0.654 4.790 4.120 0.027 0.000 0.314 30 V C 0.610 176.721 176.094 0.030 0.000 1.138 30 V CA -0.473 61.857 62.300 0.050 0.000 1.034 30 V CB 2.152 33.998 31.823 0.039 0.000 1.075 30 V HN 0.596 nan 8.190 nan 0.000 0.442 31 D N 1.266 121.679 120.400 0.021 0.000 2.110 31 D HA 0.236 4.892 4.640 0.027 0.000 0.202 31 D C 0.568 176.873 176.300 0.008 0.000 0.975 31 D CA 1.779 55.787 54.000 0.013 0.000 0.839 31 D CB 0.286 41.092 40.800 0.010 0.000 0.996 31 D HN 1.134 nan 8.370 nan 0.000 0.464 32 A N 0.032 122.855 122.820 0.005 0.000 2.414 32 A HA 0.568 4.904 4.320 0.027 0.000 0.306 32 A C -0.697 176.883 177.584 -0.006 0.000 1.054 32 A CA -0.677 51.359 52.037 -0.001 0.000 0.724 32 A CB 1.017 20.014 19.000 -0.005 0.000 1.267 32 A HN 0.200 nan 8.150 nan 0.000 0.418 33 L N 2.473 123.689 121.223 -0.010 0.000 2.559 33 L HA 0.165 4.521 4.340 0.027 0.000 0.274 33 L C -1.879 174.975 176.870 -0.026 0.000 1.205 33 L CA -1.178 53.651 54.840 -0.019 0.000 0.907 33 L CB 0.009 42.056 42.059 -0.020 0.000 1.153 33 L HN 0.463 nan 8.230 nan 0.000 0.490 34 P HA 0.129 nan 4.420 nan 0.000 0.265 34 P C -0.607 176.670 177.300 -0.038 0.000 1.193 34 P CA 0.086 63.160 63.100 -0.042 0.000 0.765 34 P CB 0.515 32.176 31.700 -0.064 0.000 0.823 35 R N 3.656 124.137 120.500 -0.032 0.000 2.598 35 R HA 0.415 4.771 4.340 0.027 0.000 0.279 35 R C -2.212 174.070 176.300 -0.029 0.000 0.984 35 R CA -2.081 54.002 56.100 -0.029 0.000 0.999 35 R CB 0.195 30.481 30.300 -0.023 0.000 1.114 35 R HN 0.325 nan 8.270 nan 0.000 0.493 36 P HA -0.079 nan 4.420 nan 0.000 0.258 36 P C 0.434 177.721 177.300 -0.023 0.000 1.172 36 P CA 1.316 64.401 63.100 -0.026 0.000 0.762 36 P CB 0.469 32.156 31.700 -0.022 0.000 0.764 37 G N 2.333 111.119 108.800 -0.024 0.000 2.308 37 G HA2 -0.220 3.756 3.960 0.027 0.000 0.221 37 G HA3 -0.220 3.756 3.960 0.027 0.000 0.221 37 G C 0.252 175.139 174.900 -0.022 0.000 1.032 37 G CA -0.365 44.722 45.100 -0.021 0.000 0.623 37 G HN 0.535 nan 8.290 nan 0.000 0.506 38 E N 0.880 121.066 120.200 -0.025 0.000 2.408 38 E HA 0.449 4.815 4.350 0.027 0.000 0.259 38 E C -0.363 176.220 176.600 -0.028 0.000 1.110 38 E CA 0.691 57.077 56.400 -0.024 0.000 0.929 38 E CB 0.468 30.153 29.700 -0.025 0.000 0.971 38 E HN 0.144 nan 8.360 nan 0.000 0.438 39 T N 1.771 116.310 114.554 -0.024 0.000 2.833 39 T HA 0.342 4.708 4.350 0.027 0.000 0.297 39 T C -0.740 173.946 174.700 -0.023 0.000 1.015 39 T CA -0.563 61.521 62.100 -0.026 0.000 0.963 39 T CB 0.803 69.660 68.868 -0.018 0.000 0.955 39 T HN 0.089 nan 8.240 nan 0.000 0.449 40 V N 4.449 124.344 119.914 -0.031 0.000 2.513 40 V HA 0.525 4.661 4.120 0.027 0.000 0.299 40 V C -0.237 175.851 176.094 -0.009 0.000 1.035 40 V CA -1.014 61.274 62.300 -0.021 0.000 0.889 40 V CB 1.808 33.614 31.823 -0.029 0.000 0.988 40 V HN 0.684 nan 8.190 nan 0.000 0.440 41 L N 4.600 125.829 121.223 0.010 0.000 2.292 41 L HA 0.814 5.170 4.340 0.027 0.000 0.284 41 L C 0.359 177.259 176.870 0.051 0.000 1.065 41 L CA 0.222 55.081 54.840 0.031 0.000 0.806 41 L CB 0.933 43.007 42.059 0.026 0.000 1.175 41 L HN 0.791 nan 8.230 nan 0.000 0.431 42 A N 3.976 126.852 122.820 0.095 0.000 2.293 42 A HA 0.721 5.057 4.320 0.027 0.000 0.302 42 A C 0.901 178.540 177.584 0.091 0.000 1.119 42 A CA 0.070 52.187 52.037 0.133 0.000 0.823 42 A CB 0.946 20.130 19.000 0.307 0.000 1.097 42 A HN 1.102 nan 8.150 nan 0.000 0.491 43 A N 1.011 123.874 122.820 0.072 0.000 1.874 43 A HA 0.357 4.693 4.320 0.027 0.000 0.214 43 A C 1.238 178.836 177.584 0.024 0.000 1.189 43 A CA 1.697 53.758 52.037 0.040 0.000 0.615 43 A CB -0.540 18.478 19.000 0.030 0.000 0.830 43 A HN 1.717 nan 8.150 nan 0.000 0.443 44 S N -2.279 113.431 115.700 0.017 0.000 2.651 44 S HA 0.705 5.191 4.470 0.027 0.000 0.279 44 S C -1.209 173.325 174.600 -0.110 0.000 1.148 44 S CA -0.663 57.517 58.200 -0.034 0.000 0.837 44 S CB 1.538 64.716 63.200 -0.036 0.000 1.138 44 S HN 0.967 nan 8.310 nan 0.000 0.478 45 L N 1.299 122.409 121.223 -0.190 0.000 2.470 45 L HA 0.802 5.158 4.340 0.027 0.000 0.268 45 L C -0.605 176.101 176.870 -0.275 0.000 0.964 45 L CA 0.156 54.760 54.840 -0.393 0.000 0.839 45 L CB 2.020 43.794 42.059 -0.474 0.000 1.276 45 L HN 1.150 nan 8.230 nan 0.000 0.403 46 T N 1.509 115.897 114.554 -0.277 0.000 2.924 46 T HA 0.679 5.045 4.350 0.027 0.000 0.291 46 T C -0.605 173.991 174.700 -0.174 0.000 1.045 46 T CA -0.847 61.147 62.100 -0.176 0.000 1.015 46 T CB 1.830 70.629 68.868 -0.116 0.000 1.103 46 T HN 0.790 nan 8.240 nan 0.000 0.496 47 R N 1.515 121.942 120.500 -0.121 0.000 2.473 47 R HA 0.568 4.924 4.340 0.027 0.000 0.303 47 R C -1.167 175.081 176.300 -0.086 0.000 1.002 47 R CA -0.431 55.611 56.100 -0.097 0.000 0.884 47 R CB 1.059 31.312 30.300 -0.079 0.000 1.173 47 R HN 1.069 nan 8.270 nan 0.000 0.464 48 T N 1.450 115.948 114.554 -0.093 0.000 2.916 48 T HA 0.503 4.869 4.350 0.027 0.000 0.305 48 T C -2.933 171.672 174.700 -0.157 0.000 1.119 48 T CA -2.279 59.745 62.100 -0.127 0.000 1.008 48 T CB 2.220 71.012 68.868 -0.127 0.000 1.129 48 T HN 0.245 nan 8.240 nan 0.000 0.480 49 P HA 0.499 nan 4.420 nan 0.000 0.268 49 P C 0.334 177.469 177.300 -0.277 0.000 1.205 49 P CA 0.438 63.367 63.100 -0.286 0.000 0.771 49 P CB 0.776 32.197 31.700 -0.465 0.000 0.858 50 G N 0.532 109.264 108.800 -0.115 0.000 2.791 50 G HA2 0.644 4.620 3.960 0.027 0.000 0.158 50 G HA3 0.644 4.620 3.960 0.027 0.000 0.158 50 G C -0.571 174.314 174.900 -0.026 0.000 1.193 50 G CA -0.179 44.888 45.100 -0.055 0.000 1.032 50 G HN 0.757 nan 8.290 nan 0.000 0.557 51 G N -0.705 108.090 108.800 -0.009 0.000 2.911 51 G HA2 0.002 3.978 3.960 0.027 0.000 0.686 51 G HA3 0.002 3.978 3.960 0.027 0.000 0.686 51 G C 0.441 175.348 174.900 0.012 0.000 1.136 51 G CA 0.471 45.572 45.100 0.001 0.000 0.764 51 G HN 0.743 nan 8.290 nan 0.000 0.626 52 K N 1.011 121.428 120.400 0.028 0.000 2.059 52 K HA -0.177 4.159 4.320 0.027 0.000 0.212 52 K C 2.848 179.483 176.600 0.059 0.000 1.050 52 K CA 2.208 58.518 56.287 0.039 0.000 0.927 52 K CB -0.246 32.277 32.500 0.037 0.000 0.714 52 K HN 0.791 nan 8.250 nan 0.000 0.447 53 G N 0.976 109.839 108.800 0.104 0.000 2.459 53 G HA2 -0.285 3.691 3.960 0.027 0.000 0.217 53 G HA3 -0.285 3.691 3.960 0.027 0.000 0.217 53 G C 1.629 176.581 174.900 0.087 0.000 1.183 53 G CA 1.105 46.346 45.100 0.234 0.000 0.776 53 G HN 0.393 nan 8.290 nan 0.000 0.552 54 A N 1.399 124.123 122.820 -0.161 0.000 1.858 54 A HA -0.099 4.237 4.320 0.027 0.000 0.216 54 A C 2.309 179.834 177.584 -0.099 0.000 1.190 54 A CA 1.988 53.823 52.037 -0.336 0.000 0.617 54 A CB -0.614 18.215 19.000 -0.285 0.000 0.827 54 A HN 0.343 nan 8.150 nan 0.000 0.443 55 N N 0.075 118.766 118.700 -0.014 0.000 2.094 55 N HA -0.215 4.541 4.740 0.027 0.000 0.191 55 N C 1.862 177.387 175.510 0.024 0.000 1.023 55 N CA 1.896 54.963 53.050 0.029 0.000 0.857 55 N CB -0.548 37.961 38.487 0.037 0.000 1.013 55 N HN 0.702 nan 8.380 nan 0.000 0.426 56 Q N 0.106 119.925 119.800 0.032 0.000 2.083 56 Q HA 0.094 4.450 4.340 0.027 0.000 0.198 56 Q C 2.170 178.194 176.000 0.041 0.000 0.969 56 Q CA 1.259 57.089 55.803 0.045 0.000 0.838 56 Q CB -0.123 28.651 28.738 0.059 0.000 0.900 56 Q HN 0.413 nan 8.270 nan 0.000 0.436 57 A N 0.410 123.256 122.820 0.043 0.000 1.865 57 A HA -0.181 4.155 4.320 0.027 0.000 0.217 57 A C 2.330 179.912 177.584 -0.003 0.000 1.191 57 A CA 1.616 53.678 52.037 0.042 0.000 0.623 57 A CB -0.937 18.096 19.000 0.055 0.000 0.826 57 A HN 0.220 nan 8.150 nan 0.000 0.444 58 V N -0.151 119.739 119.914 -0.040 0.000 2.287 58 V HA -0.273 3.863 4.120 0.027 0.000 0.248 58 V C 3.075 179.157 176.094 -0.020 0.000 1.053 58 V CA 2.088 64.354 62.300 -0.057 0.000 1.027 58 V CB -1.285 30.490 31.823 -0.080 0.000 0.646 58 V HN 0.645 nan 8.190 nan 0.000 0.447 59 A N -0.079 122.743 122.820 0.002 0.000 1.902 59 A HA -0.141 4.195 4.320 0.027 0.000 0.217 59 A C 2.423 180.011 177.584 0.007 0.000 1.181 59 A CA 2.166 54.209 52.037 0.011 0.000 0.623 59 A CB -0.821 18.195 19.000 0.026 0.000 0.818 59 A HN 0.592 nan 8.150 nan 0.000 0.443 60 A N -0.287 122.540 122.820 0.011 0.000 1.933 60 A HA 0.168 4.504 4.320 0.027 0.000 0.218 60 A C 2.471 180.060 177.584 0.008 0.000 1.175 60 A CA 2.074 54.118 52.037 0.013 0.000 0.628 60 A CB -0.898 18.116 19.000 0.024 0.000 0.814 60 A HN 1.004 nan 8.150 nan 0.000 0.444 61 A N -0.154 122.667 122.820 0.002 0.000 1.855 61 A HA -0.114 4.222 4.320 0.027 0.000 0.215 61 A C 2.184 179.764 177.584 -0.006 0.000 1.191 61 A CA 1.372 53.407 52.037 -0.003 0.000 0.613 61 A CB -0.464 18.527 19.000 -0.014 0.000 0.829 61 A HN 0.506 nan 8.150 nan 0.000 0.442 62 R N -0.445 120.049 120.500 -0.010 0.000 2.241 62 R HA -0.049 4.307 4.340 0.027 0.000 0.224 62 R C 1.920 178.217 176.300 -0.004 0.000 1.101 62 R CA 0.908 57.003 56.100 -0.008 0.000 0.995 62 R CB -0.319 29.977 30.300 -0.006 0.000 0.870 62 R HN 0.506 nan 8.270 nan 0.000 0.463 63 A N -0.470 122.349 122.820 -0.003 0.000 2.218 63 A HA 0.250 4.586 4.320 0.027 0.000 0.209 63 A C 1.390 178.973 177.584 -0.002 0.000 1.168 63 A CA 0.808 52.842 52.037 -0.004 0.000 0.804 63 A CB 0.269 19.265 19.000 -0.006 0.000 0.834 63 A HN 0.414 nan 8.150 nan 0.000 0.482 64 G N -2.333 106.467 108.800 0.000 0.000 2.192 64 G HA2 0.183 4.159 3.960 0.027 0.000 0.193 64 G HA3 0.183 4.159 3.960 0.027 0.000 0.193 64 G C 0.434 175.337 174.900 0.006 0.000 0.999 64 G CA 0.100 45.201 45.100 0.002 0.000 0.659 64 G HN 1.386 nan 8.290 nan 0.000 0.503 65 A N -0.192 122.634 122.820 0.010 0.000 2.313 65 A HA 0.716 5.052 4.320 0.027 0.000 0.261 65 A C 0.488 178.082 177.584 0.016 0.000 1.090 65 A CA 0.528 52.575 52.037 0.016 0.000 0.807 65 A CB 0.553 19.567 19.000 0.023 0.000 1.055 65 A HN 0.633 nan 8.150 nan 0.000 0.492 66 Q N 0.758 120.570 119.800 0.020 0.000 2.372 66 Q HA 0.544 4.900 4.340 0.027 0.000 0.259 66 Q C -1.728 174.290 176.000 0.030 0.000 0.993 66 Q CA -0.359 55.457 55.803 0.021 0.000 0.854 66 Q CB 0.961 29.711 28.738 0.019 0.000 1.231 66 Q HN 0.503 nan 8.270 nan 0.000 0.462 67 V N 4.236 124.171 119.914 0.035 0.000 2.487 67 V HA 0.382 4.518 4.120 0.027 0.000 0.298 67 V C -0.456 175.680 176.094 0.070 0.000 1.028 67 V CA -0.856 61.474 62.300 0.051 0.000 0.860 67 V CB 1.779 33.633 31.823 0.050 0.000 0.991 67 V HN 0.739 nan 8.190 nan 0.000 0.427 68 Q N 3.210 123.058 119.800 0.081 0.000 2.312 68 Q HA 0.536 4.892 4.340 0.027 0.000 0.263 68 Q C -1.239 174.854 176.000 0.155 0.000 0.995 68 Q CA -0.475 55.389 55.803 0.102 0.000 0.853 68 Q CB 3.043 31.817 28.738 0.059 0.000 1.300 68 Q HN 0.693 nan 8.270 nan 0.000 0.448 69 F N 1.045 121.014 119.950 0.032 0.000 2.469 69 F HA 0.432 4.972 4.527 0.022 0.000 0.332 69 F C -0.425 175.394 175.800 0.032 0.000 1.103 69 F CA -0.610 57.407 58.000 0.028 0.000 0.979 69 F CB 1.721 40.746 39.000 0.042 0.000 1.137 69 F HN 0.336 nan 8.300 nan 0.000 0.463 70 S N 4.477 119.674 115.700 -0.839 0.000 2.718 70 S HA 0.790 5.276 4.470 0.027 0.000 0.294 70 S C -0.464 173.512 174.600 -1.038 0.000 1.157 70 S CA 0.048 57.847 58.200 -0.668 0.000 1.121 70 S CB 0.046 63.059 63.200 -0.312 0.000 1.015 70 S HN 1.190 nan 8.310 nan 0.000 0.479 71 G N 2.165 110.376 108.800 -0.981 0.000 2.866 71 G HA2 0.788 4.764 3.960 0.027 0.000 0.289 71 G HA3 0.788 4.764 3.960 0.027 0.000 0.289 71 G C -1.306 173.428 174.900 -0.276 0.000 1.396 71 G CA -0.441 44.309 45.100 -0.583 0.000 0.848 71 G HN 1.002 nan 8.290 nan 0.000 0.515 72 A N -0.504 122.185 122.820 -0.218 0.000 2.303 72 A HA 0.804 5.140 4.320 0.027 0.000 0.320 72 A C -1.171 176.290 177.584 -0.204 0.000 1.192 72 A CA -0.543 51.428 52.037 -0.110 0.000 0.821 72 A CB 0.483 19.476 19.000 -0.010 0.000 1.188 72 A HN 0.422 nan 8.150 nan 0.000 0.492 73 F N 1.278 121.293 119.950 0.108 0.000 2.403 73 F HA 0.588 5.123 4.527 0.014 0.000 0.326 73 F C 1.322 177.166 175.800 0.073 0.000 1.081 73 F CA 0.006 58.063 58.000 0.096 0.000 1.041 73 F CB 1.446 40.499 39.000 0.088 0.000 1.234 73 F HN 0.681 nan 8.300 nan 0.000 0.503 74 G N -0.166 108.786 108.800 0.255 0.000 2.599 74 G HA2 0.240 4.216 3.960 0.027 0.000 0.264 74 G HA3 0.240 4.216 3.960 0.027 0.000 0.264 74 G C -0.432 174.555 174.900 0.145 0.000 1.200 74 G CA -0.625 44.572 45.100 0.161 0.000 0.896 74 G HN 0.717 nan 8.290 nan 0.000 0.536 75 D N -0.277 120.179 120.400 0.092 0.000 2.881 75 D HA 0.083 4.739 4.640 0.027 0.000 0.240 75 D C -0.280 176.049 176.300 0.048 0.000 1.249 75 D CA -0.483 53.555 54.000 0.063 0.000 0.839 75 D CB -0.039 40.788 40.800 0.045 0.000 1.042 75 D HN 0.335 nan 8.370 nan 0.000 0.475 76 D N -1.517 118.919 120.400 0.059 0.000 2.467 76 D HA 0.309 4.965 4.640 0.027 0.000 0.245 76 D C -1.911 174.411 176.300 0.037 0.000 1.038 76 D CA -2.006 52.022 54.000 0.046 0.000 1.038 76 D CB 0.810 41.642 40.800 0.053 0.000 1.278 76 D HN -0.249 nan 8.370 nan 0.000 0.564 77 P HA -0.026 nan 4.420 nan 0.000 0.218 77 P C 1.285 178.598 177.300 0.022 0.000 1.148 77 P CA 2.179 65.289 63.100 0.018 0.000 0.822 77 P CB -0.060 31.648 31.700 0.015 0.000 0.784 78 A N 0.198 123.040 122.820 0.037 0.000 1.978 78 A HA -0.151 4.185 4.320 0.027 0.000 0.220 78 A C 2.328 179.952 177.584 0.067 0.000 1.170 78 A CA 2.045 54.111 52.037 0.048 0.000 0.636 78 A CB -1.537 17.499 19.000 0.060 0.000 0.810 78 A HN 0.210 nan 8.150 nan 0.000 0.448 79 A N 0.064 122.931 122.820 0.080 0.000 1.892 79 A HA 0.039 4.375 4.320 0.027 0.000 0.218 79 A C 2.542 180.088 177.584 -0.062 0.000 1.188 79 A CA 2.467 54.556 52.037 0.086 0.000 0.631 79 A CB -1.177 17.862 19.000 0.065 0.000 0.822 79 A HN 1.200 nan 8.150 nan 0.000 0.447 80 A N -1.210 121.571 122.820 -0.065 0.000 1.940 80 A HA -0.268 4.068 4.320 0.027 0.000 0.219 80 A C 2.195 179.753 177.584 -0.043 0.000 1.176 80 A CA 1.953 53.941 52.037 -0.081 0.000 0.631 80 A CB -0.576 18.395 19.000 -0.049 0.000 0.814 80 A HN 0.682 nan 8.150 nan 0.000 0.446 81 Q N -0.672 119.125 119.800 -0.004 0.000 2.123 81 Q HA -0.076 4.280 4.340 0.027 0.000 0.199 81 Q C 2.036 178.068 176.000 0.053 0.000 0.966 81 Q CA 1.207 57.020 55.803 0.016 0.000 0.845 81 Q CB -0.189 28.555 28.738 0.010 0.000 0.907 81 Q HN 0.734 nan 8.270 nan 0.000 0.439 82 L N -0.193 121.081 121.223 0.086 0.000 1.994 82 L HA -0.196 4.160 4.340 0.027 0.000 0.208 82 L C 2.594 179.583 176.870 0.199 0.000 1.071 82 L CA 1.288 56.240 54.840 0.188 0.000 0.745 82 L CB -0.516 41.741 42.059 0.331 0.000 0.892 82 L HN 0.132 nan 8.230 nan 0.000 0.431 83 R N 0.177 120.676 120.500 -0.001 0.000 2.113 83 R HA -0.234 4.122 4.340 0.027 0.000 0.244 83 R C 2.411 178.697 176.300 -0.023 0.000 1.142 83 R CA 1.699 57.714 56.100 -0.143 0.000 0.953 83 R CB -0.697 29.361 30.300 -0.403 0.000 0.860 83 R HN 0.426 nan 8.270 nan 0.000 0.438 84 A N 0.233 123.047 122.820 -0.011 0.000 1.933 84 A HA -0.238 4.098 4.320 0.027 0.000 0.218 84 A C 1.929 179.541 177.584 0.047 0.000 1.175 84 A CA 1.873 53.916 52.037 0.009 0.000 0.628 84 A CB -0.701 18.305 19.000 0.010 0.000 0.814 84 A HN 0.475 nan 8.150 nan 0.000 0.444 85 H N -0.162 118.901 119.070 -0.013 0.000 2.353 85 H HA -0.005 4.567 4.556 0.027 0.000 0.300 85 H C 1.682 176.999 175.328 -0.018 0.000 1.090 85 H CA 1.978 58.018 56.048 -0.013 0.000 1.327 85 H CB -0.267 29.488 29.762 -0.011 0.000 1.383 85 H HN 0.373 nan 8.280 nan 0.000 0.508 86 L N -0.221 120.931 121.223 -0.118 0.000 2.005 86 L HA -0.104 4.252 4.340 0.027 0.000 0.207 86 L C 2.812 179.615 176.870 -0.112 0.000 1.072 86 L CA 1.441 56.180 54.840 -0.168 0.000 0.744 86 L CB -0.352 41.671 42.059 -0.059 0.000 0.895 86 L HN 0.222 nan 8.230 nan 0.000 0.433 87 R N 0.026 120.497 120.500 -0.049 0.000 2.091 87 R HA -0.162 4.194 4.340 0.027 0.000 0.238 87 R C 2.292 178.563 176.300 -0.049 0.000 1.136 87 R CA 1.385 57.465 56.100 -0.033 0.000 0.959 87 R CB -0.591 29.698 30.300 -0.018 0.000 0.856 87 R HN 0.363 nan 8.270 nan 0.000 0.437 88 A N 1.020 123.802 122.820 -0.063 0.000 2.125 88 A HA -0.088 4.248 4.320 0.027 0.000 0.219 88 A C 1.310 178.845 177.584 -0.081 0.000 1.156 88 A CA 1.066 53.069 52.037 -0.056 0.000 0.671 88 A CB -0.152 18.828 19.000 -0.034 0.000 0.794 88 A HN 0.304 nan 8.150 nan 0.000 0.459 89 N N -1.143 117.479 118.700 -0.131 0.000 2.214 89 N HA 0.320 5.076 4.740 0.027 0.000 0.214 89 N C 0.524 175.989 175.510 -0.076 0.000 1.132 89 N CA 0.733 53.710 53.050 -0.122 0.000 0.856 89 N CB 0.724 39.087 38.487 -0.206 0.000 1.020 89 N HN 0.549 nan 8.380 nan 0.000 0.509 90 A N -0.201 122.587 122.820 -0.054 0.000 3.141 90 A HA -0.163 4.173 4.320 0.027 0.000 0.242 90 A C 0.114 177.692 177.584 -0.011 0.000 1.313 90 A CA 0.296 52.318 52.037 -0.025 0.000 1.060 90 A CB -2.136 16.853 19.000 -0.018 0.000 1.153 90 A HN 0.062 nan 8.150 nan 0.000 0.847 91 V N 0.327 120.231 119.914 -0.017 0.000 2.546 91 V HA 0.586 4.722 4.120 0.027 0.000 0.284 91 V C 1.300 177.428 176.094 0.058 0.000 1.050 91 V CA 0.068 62.381 62.300 0.021 0.000 0.981 91 V CB 1.468 33.292 31.823 0.002 0.000 0.990 91 V HN 1.125 nan 8.190 nan 0.000 0.474 92 G N 3.326 112.176 108.800 0.084 0.000 2.415 92 G HA2 0.509 4.485 3.960 0.027 0.000 0.269 92 G HA3 0.509 4.485 3.960 0.027 0.000 0.269 92 G C 0.149 175.139 174.900 0.150 0.000 1.209 92 G CA -0.414 44.742 45.100 0.093 0.000 0.835 92 G HN 0.725 nan 8.290 nan 0.000 0.534 93 L N 1.036 122.341 121.223 0.137 0.000 3.086 93 L HA 0.166 4.522 4.340 0.027 0.000 0.274 93 L C 1.104 178.059 176.870 0.140 0.000 1.184 93 L CA -0.175 54.780 54.840 0.193 0.000 1.002 93 L CB 0.489 42.665 42.059 0.195 0.000 1.383 93 L HN 0.452 nan 8.230 nan 0.000 0.582 94 D N 1.726 122.179 120.400 0.089 0.000 2.221 94 D HA -0.170 4.486 4.640 0.027 0.000 0.204 94 D C 1.317 177.649 176.300 0.054 0.000 0.982 94 D CA 1.191 55.228 54.000 0.061 0.000 0.857 94 D CB 0.097 40.922 40.800 0.042 0.000 0.934 94 D HN 0.406 nan 8.370 nan 0.000 0.475 95 R N 0.705 121.235 120.500 0.050 0.000 2.466 95 R HA 0.115 4.471 4.340 0.027 0.000 0.279 95 R C 0.606 176.909 176.300 0.005 0.000 0.976 95 R CA -0.063 56.046 56.100 0.015 0.000 1.081 95 R CB 0.404 30.695 30.300 -0.015 0.000 1.215 95 R HN 0.094 nan 8.270 nan 0.000 0.546 96 T N -1.715 112.886 114.554 0.078 0.000 2.902 96 T HA 0.569 4.935 4.350 0.027 0.000 0.280 96 T C 0.567 175.348 174.700 0.136 0.000 0.992 96 T CA -0.738 61.434 62.100 0.120 0.000 1.015 96 T CB 1.741 70.838 68.868 0.382 0.000 1.044 96 T HN -0.024 nan 8.240 nan 0.000 0.520 97 V N -1.814 118.182 119.914 0.137 0.000 3.145 97 V HA 0.896 5.032 4.120 0.027 0.000 0.311 97 V C -0.441 175.782 176.094 0.215 0.000 1.238 97 V CA -1.001 61.380 62.300 0.135 0.000 1.066 97 V CB 1.625 33.488 31.823 0.066 0.000 1.144 97 V HN 1.023 nan 8.190 nan 0.000 0.465 98 T N 0.904 115.551 114.554 0.155 0.000 2.840 98 T HA 0.629 4.995 4.350 0.027 0.000 0.287 98 T C -0.891 173.873 174.700 0.106 0.000 0.991 98 T CA -0.232 61.966 62.100 0.163 0.000 0.964 98 T CB 1.339 70.282 68.868 0.125 0.000 0.954 98 T HN 0.697 nan 8.240 nan 0.000 0.438 99 V N 6.793 126.771 119.914 0.108 0.000 2.347 99 V HA 0.362 4.498 4.120 0.027 0.000 0.280 99 V C -2.135 173.991 176.094 0.053 0.000 1.021 99 V CA -2.219 60.122 62.300 0.069 0.000 0.847 99 V CB 1.327 33.204 31.823 0.090 0.000 0.990 99 V HN 0.673 nan 8.190 nan 0.000 0.444 100 P HA 0.296 nan 4.420 nan 0.000 0.267 100 P C 0.557 177.865 177.300 0.015 0.000 1.195 100 P CA 1.449 64.558 63.100 0.016 0.000 0.773 100 P CB 0.365 32.061 31.700 -0.006 0.000 0.837 101 G N 1.959 110.775 108.800 0.027 0.000 2.582 101 G HA2 -0.076 3.900 3.960 0.027 0.000 0.222 101 G HA3 -0.076 3.900 3.960 0.027 0.000 0.222 101 G C -3.145 171.789 174.900 0.057 0.000 1.311 101 G CA -0.967 44.153 45.100 0.034 0.000 0.915 101 G HN 0.426 nan 8.290 nan 0.000 0.528 102 P HA 0.497 nan 4.420 nan 0.000 0.277 102 P C 0.063 177.416 177.300 0.088 0.000 1.240 102 P CA -0.178 62.965 63.100 0.070 0.000 0.798 102 P CB 1.229 32.966 31.700 0.062 0.000 0.979 103 S N 0.405 116.163 115.700 0.096 0.000 2.589 103 S HA 0.387 4.873 4.470 0.027 0.000 0.265 103 S C 0.960 175.604 174.600 0.073 0.000 1.342 103 S CA -0.103 58.159 58.200 0.104 0.000 1.005 103 S CB -0.020 63.261 63.200 0.135 0.000 0.909 103 S HN 0.649 nan 8.310 nan 0.000 0.555 104 G N 0.940 109.774 108.800 0.057 0.000 2.554 104 G HA2 0.398 4.374 3.960 0.027 0.000 0.238 104 G HA3 0.398 4.374 3.960 0.027 0.000 0.238 104 G C -0.547 174.377 174.900 0.041 0.000 1.259 104 G CA -0.184 44.940 45.100 0.041 0.000 0.843 104 G HN 0.570 nan 8.290 nan 0.000 0.582 105 T N 0.113 114.689 114.554 0.038 0.000 2.876 105 T HA 0.686 5.052 4.350 0.027 0.000 0.289 105 T C -0.138 174.585 174.700 0.038 0.000 1.014 105 T CA -0.039 62.085 62.100 0.040 0.000 0.986 105 T CB 1.925 70.820 68.868 0.045 0.000 1.021 105 T HN 1.008 nan 8.240 nan 0.000 0.458 106 A N 2.761 125.607 122.820 0.043 0.000 2.414 106 A HA 0.814 5.150 4.320 0.027 0.000 0.306 106 A C -1.160 176.470 177.584 0.076 0.000 1.054 106 A CA -0.767 51.298 52.037 0.046 0.000 0.724 106 A CB 0.929 19.950 19.000 0.035 0.000 1.267 106 A HN 0.678 nan 8.150 nan 0.000 0.418 107 I N 2.774 123.392 120.570 0.080 0.000 2.355 107 I HA 0.370 4.556 4.170 0.027 0.000 0.288 107 I C -0.823 175.357 176.117 0.105 0.000 0.999 107 I CA -0.558 60.821 61.300 0.131 0.000 1.163 107 I CB 0.637 38.675 38.000 0.063 0.000 1.316 107 I HN 0.403 nan 8.210 nan 0.000 0.454 108 I N 6.944 127.603 120.570 0.149 0.000 2.359 108 I HA 0.412 4.598 4.170 0.027 0.000 0.294 108 I C 0.063 176.280 176.117 0.166 0.000 0.987 108 I CA -0.583 60.784 61.300 0.112 0.000 1.225 108 I CB 1.752 39.797 38.000 0.075 0.000 1.366 108 I HN 0.137 nan 8.210 nan 0.000 0.466 109 V N 6.719 126.691 119.914 0.096 0.000 2.444 109 V HA 0.545 4.681 4.120 0.027 0.000 0.294 109 V C -0.281 175.850 176.094 0.062 0.000 1.022 109 V CA -0.717 61.640 62.300 0.094 0.000 0.850 109 V CB 1.806 33.641 31.823 0.019 0.000 0.992 109 V HN 0.429 nan 8.190 nan 0.000 0.426 110 V N 4.274 124.231 119.914 0.072 0.000 2.555 110 V HA 0.614 4.750 4.120 0.027 0.000 0.302 110 V C -0.352 175.765 176.094 0.038 0.000 1.038 110 V CA -0.577 61.749 62.300 0.044 0.000 0.887 110 V CB 1.962 33.808 31.823 0.039 0.000 0.991 110 V HN 1.047 nan 8.190 nan 0.000 0.434 111 D N 3.604 124.018 120.400 0.023 0.000 2.650 111 D HA 0.612 5.268 4.640 0.027 0.000 0.255 111 D C 1.102 177.410 176.300 0.014 0.000 1.135 111 D CA -0.031 53.980 54.000 0.018 0.000 1.099 111 D CB 1.407 42.213 40.800 0.009 0.000 1.273 111 D HN 0.473 nan 8.370 nan 0.000 0.628 112 A N -0.161 122.666 122.820 0.011 0.000 1.908 112 A HA -0.098 4.238 4.320 0.027 0.000 0.218 112 A C 1.887 179.475 177.584 0.007 0.000 1.181 112 A CA 2.444 54.486 52.037 0.009 0.000 0.627 112 A CB -1.173 17.831 19.000 0.007 0.000 0.818 112 A HN 0.683 nan 8.150 nan 0.000 0.445 113 S N -1.405 114.298 115.700 0.005 0.000 2.743 113 S HA 0.442 4.928 4.470 0.027 0.000 0.230 113 S C 0.896 175.499 174.600 0.005 0.000 0.950 113 S CA 0.978 59.180 58.200 0.004 0.000 0.976 113 S CB -0.618 62.582 63.200 0.001 0.000 0.779 113 S HN 2.029 nan 8.310 nan 0.000 0.487 114 A N -0.598 122.227 122.820 0.008 0.000 2.860 114 A HA -0.200 4.136 4.320 0.027 0.000 0.267 114 A C 0.260 177.848 177.584 0.007 0.000 1.421 114 A CA 1.257 53.300 52.037 0.009 0.000 0.831 114 A CB -2.435 16.570 19.000 0.009 0.000 1.041 114 A HN 0.757 nan 8.150 nan 0.000 0.623 115 E N 0.305 120.508 120.200 0.005 0.000 2.280 115 E HA 0.642 5.008 4.350 0.027 0.000 0.264 115 E C 0.018 176.622 176.600 0.006 0.000 1.064 115 E CA 0.089 56.490 56.400 0.002 0.000 0.900 115 E CB 0.553 30.251 29.700 -0.004 0.000 1.123 115 E HN 0.861 nan 8.360 nan 0.000 0.418 116 N N -0.883 117.819 118.700 0.003 0.000 2.331 116 N HA 0.506 5.262 4.740 0.027 0.000 0.280 116 N C -1.691 173.820 175.510 0.002 0.000 1.155 116 N CA -0.736 52.320 53.050 0.009 0.000 0.822 116 N CB 1.882 40.378 38.487 0.015 0.000 1.619 116 N HN 0.374 nan 8.380 nan 0.000 0.476 117 T N -1.271 113.286 114.554 0.005 0.000 2.885 117 T HA 0.722 5.088 4.350 0.027 0.000 0.285 117 T C -0.880 173.825 174.700 0.008 0.000 1.019 117 T CA -0.686 61.413 62.100 -0.003 0.000 1.010 117 T CB 1.267 70.126 68.868 -0.015 0.000 1.022 117 T HN 0.368 nan 8.240 nan 0.000 0.466 118 V N 3.118 123.036 119.914 0.007 0.000 2.531 118 V HA 0.697 4.833 4.120 0.027 0.000 0.301 118 V C -0.969 175.132 176.094 0.011 0.000 1.034 118 V CA -0.843 61.466 62.300 0.016 0.000 0.865 118 V CB 1.513 33.347 31.823 0.019 0.000 0.995 118 V HN 0.973 nan 8.190 nan 0.000 0.424 119 L N 6.333 127.565 121.223 0.014 0.000 2.381 119 L HA 0.844 5.200 4.340 0.027 0.000 0.274 119 L C -1.013 175.868 176.870 0.017 0.000 0.988 119 L CA -0.126 54.720 54.840 0.009 0.000 0.824 119 L CB 2.049 44.105 42.059 -0.004 0.000 1.263 119 L HN 0.430 nan 8.230 nan 0.000 0.410 120 V N 4.197 124.120 119.914 0.015 0.000 2.540 120 V HA 0.812 4.948 4.120 0.027 0.000 0.302 120 V C 0.014 176.117 176.094 0.015 0.000 1.035 120 V CA -0.454 61.857 62.300 0.018 0.000 0.873 120 V CB 1.616 33.449 31.823 0.016 0.000 0.992 120 V HN 0.933 nan 8.190 nan 0.000 0.428 121 A N 6.698 129.530 122.820 0.019 0.000 2.341 121 A HA 0.686 5.022 4.320 0.027 0.000 0.326 121 A C -1.415 176.180 177.584 0.018 0.000 1.402 121 A CA -1.470 50.578 52.037 0.018 0.000 0.957 121 A CB 0.674 19.688 19.000 0.025 0.000 1.151 121 A HN 0.649 nan 8.150 nan 0.000 0.533 122 P HA -0.051 nan 4.420 nan 0.000 0.223 122 P C 1.365 178.672 177.300 0.011 0.000 1.151 122 P CA 1.552 64.651 63.100 -0.002 0.000 0.787 122 P CB 0.076 31.758 31.700 -0.029 0.000 0.788 123 G N 1.084 109.902 108.800 0.030 0.000 2.672 123 G HA2 -0.424 3.552 3.960 0.027 0.000 0.324 123 G HA3 -0.424 3.552 3.960 0.027 0.000 0.324 123 G C 1.426 176.393 174.900 0.111 0.000 1.286 123 G CA 1.424 46.570 45.100 0.076 0.000 1.004 123 G HN 0.432 nan 8.290 nan 0.000 0.548 124 A N -0.169 122.726 122.820 0.125 0.000 1.958 124 A HA -0.190 4.146 4.320 0.027 0.000 0.221 124 A C 2.203 179.836 177.584 0.081 0.000 1.178 124 A CA 2.515 54.640 52.037 0.147 0.000 0.642 124 A CB -0.646 18.421 19.000 0.110 0.000 0.816 124 A HN 0.730 nan 8.150 nan 0.000 0.453 125 N N 0.322 119.030 118.700 0.014 0.000 2.272 125 N HA -0.138 4.618 4.740 0.027 0.000 0.185 125 N C 1.668 177.130 175.510 -0.079 0.000 1.014 125 N CA 1.345 54.377 53.050 -0.029 0.000 0.870 125 N CB -0.354 38.119 38.487 -0.023 0.000 0.975 125 N HN 0.542 nan 8.380 nan 0.000 0.433 126 A N 0.532 123.252 122.820 -0.166 0.000 2.206 126 A HA -0.066 4.270 4.320 0.027 0.000 0.211 126 A C 0.905 178.191 177.584 -0.497 0.000 1.158 126 A CA 0.665 52.499 52.037 -0.337 0.000 0.761 126 A CB -0.248 18.497 19.000 -0.425 0.000 0.801 126 A HN 0.334 nan 8.150 nan 0.000 0.473 127 H N -1.560 117.508 119.070 -0.003 0.000 2.528 127 H HA 0.203 4.773 4.556 0.024 0.000 0.282 127 H C -0.448 174.874 175.328 -0.010 0.000 1.097 127 H CA -0.604 55.442 56.048 -0.003 0.000 1.121 127 H CB 0.107 29.872 29.762 0.005 0.000 1.590 127 H HN 0.331 nan 8.280 nan 0.000 0.553 128 L N 3.614 124.854 121.223 0.029 0.000 2.433 128 L HA 0.100 4.456 4.340 0.027 0.000 0.275 128 L C 0.714 177.582 176.870 -0.004 0.000 1.128 128 L CA 0.074 54.913 54.840 -0.002 0.000 0.875 128 L CB 0.338 42.367 42.059 -0.050 0.000 1.171 128 L HN 0.161 nan 8.230 nan 0.000 0.463 129 T N 3.016 117.573 114.554 0.005 0.000 2.948 129 T HA 0.688 5.054 4.350 0.027 0.000 0.285 129 T C -2.608 172.084 174.700 -0.014 0.000 1.019 129 T CA -2.191 59.909 62.100 0.000 0.000 1.013 129 T CB 1.165 70.042 68.868 0.015 0.000 1.117 129 T HN 0.417 nan 8.240 nan 0.000 0.533 130 P HA 0.298 nan 4.420 nan 0.000 0.267 130 P C -0.831 176.458 177.300 -0.020 0.000 1.209 130 P CA -0.389 62.698 63.100 -0.022 0.000 0.763 130 P CB 0.278 31.968 31.700 -0.016 0.000 0.816 131 V N 7.618 127.514 119.914 -0.029 0.000 2.432 131 V HA 0.134 4.270 4.120 0.027 0.000 0.275 131 V C -1.175 174.908 176.094 -0.019 0.000 1.043 131 V CA -1.254 61.032 62.300 -0.023 0.000 0.925 131 V CB 1.061 32.863 31.823 -0.035 0.000 0.985 131 V HN 0.514 nan 8.190 nan 0.000 0.466 132 P HA -0.170 nan 4.420 nan 0.000 0.214 132 P C 1.737 179.033 177.300 -0.007 0.000 1.163 132 P CA 1.760 64.856 63.100 -0.007 0.000 0.889 132 P CB 0.059 31.758 31.700 -0.002 0.000 0.790 133 S N -0.898 114.798 115.700 -0.006 0.000 2.603 133 S HA 0.068 4.554 4.470 0.027 0.000 0.229 133 S C 1.939 176.533 174.600 -0.010 0.000 0.972 133 S CA 0.623 58.821 58.200 -0.004 0.000 0.935 133 S CB -1.191 62.010 63.200 0.002 0.000 0.769 133 S HN 0.144 nan 8.310 nan 0.000 0.536 134 A N 1.350 124.158 122.820 -0.020 0.000 1.971 134 A HA -0.075 4.261 4.320 0.027 0.000 0.222 134 A C 2.041 179.607 177.584 -0.029 0.000 1.182 134 A CA 2.233 54.248 52.037 -0.036 0.000 0.649 134 A CB -0.744 18.225 19.000 -0.051 0.000 0.818 134 A HN 0.875 nan 8.150 nan 0.000 0.458 135 V N -2.244 117.659 119.914 -0.017 0.000 3.432 135 V HA 0.427 4.563 4.120 0.027 0.000 0.298 135 V C 1.122 177.216 176.094 -0.000 0.000 1.464 135 V CA -0.267 62.028 62.300 -0.010 0.000 1.046 135 V CB -1.028 30.790 31.823 -0.010 0.000 0.887 135 V HN 0.626 nan 8.190 nan 0.000 0.441 136 A N 1.335 124.156 122.820 0.001 0.000 2.587 136 A HA 0.155 4.491 4.320 0.027 0.000 0.233 136 A C 0.887 178.477 177.584 0.010 0.000 1.049 136 A CA 0.932 52.973 52.037 0.006 0.000 0.754 136 A CB -0.835 18.169 19.000 0.006 0.000 0.977 136 A HN 0.861 nan 8.150 nan 0.000 0.509 137 N N -1.301 117.406 118.700 0.012 0.000 2.688 137 N HA -0.192 4.564 4.740 0.027 0.000 0.258 137 N C -0.307 175.214 175.510 0.017 0.000 1.016 137 N CA 0.790 53.849 53.050 0.015 0.000 0.747 137 N CB -1.917 36.578 38.487 0.014 0.000 0.895 137 N HN 1.235 nan 8.380 nan 0.000 0.543 138 C N -1.908 117.404 119.300 0.019 0.000 2.634 138 C HA 0.523 4.999 4.460 0.027 0.000 0.313 138 C C 1.199 176.206 174.990 0.028 0.000 1.198 138 C CA -0.882 58.149 59.018 0.023 0.000 1.605 138 C CB 2.111 29.862 27.740 0.019 0.000 2.196 138 C HN 0.318 nan 8.230 nan 0.000 0.486 139 D N 1.294 121.715 120.400 0.035 0.000 2.162 139 D HA 0.073 4.729 4.640 0.027 0.000 0.205 139 D C 0.414 176.749 176.300 0.057 0.000 0.964 139 D CA 1.413 55.441 54.000 0.048 0.000 0.847 139 D CB 0.303 41.134 40.800 0.052 0.000 0.988 139 D HN 0.497 nan 8.370 nan 0.000 0.480 140 V N 1.711 121.653 119.914 0.048 0.000 2.577 140 V HA 0.255 4.391 4.120 0.027 0.000 0.303 140 V C -0.627 175.475 176.094 0.013 0.000 1.042 140 V CA -1.027 61.294 62.300 0.036 0.000 0.872 140 V CB 2.547 34.397 31.823 0.045 0.000 0.998 140 V HN -0.039 nan 8.190 nan 0.000 0.423 141 L N 5.944 127.165 121.223 -0.003 0.000 2.275 141 L HA 0.717 5.073 4.340 0.027 0.000 0.288 141 L C -0.866 175.985 176.870 -0.032 0.000 1.046 141 L CA -0.050 54.783 54.840 -0.013 0.000 0.805 141 L CB 1.229 43.280 42.059 -0.014 0.000 1.193 141 L HN 0.644 nan 8.230 nan 0.000 0.426 142 L N 5.306 126.516 121.223 -0.021 0.000 2.313 142 L HA 0.734 5.090 4.340 0.027 0.000 0.283 142 L C -0.266 176.595 176.870 -0.016 0.000 1.013 142 L CA 0.423 55.246 54.840 -0.029 0.000 0.816 142 L CB 1.691 43.744 42.059 -0.011 0.000 1.236 142 L HN 0.808 nan 8.230 nan 0.000 0.419 143 T N 2.795 117.331 114.554 -0.029 0.000 2.887 143 T HA 0.862 5.228 4.350 0.027 0.000 0.292 143 T C -1.107 173.582 174.700 -0.019 0.000 1.087 143 T CA -0.307 61.782 62.100 -0.018 0.000 1.009 143 T CB 1.464 70.319 68.868 -0.021 0.000 1.203 143 T HN 0.709 nan 8.240 nan 0.000 0.518 144 Q N 0.297 120.095 119.800 -0.004 0.000 2.893 144 Q HA 0.582 4.938 4.340 0.027 0.000 0.331 144 Q C -0.403 175.605 176.000 0.014 0.000 0.893 144 Q CA -0.784 55.018 55.803 -0.003 0.000 0.783 144 Q CB 1.082 29.824 28.738 0.007 0.000 1.440 144 Q HN 0.477 nan 8.270 nan 0.000 0.508 145 L N 0.429 121.665 121.223 0.021 0.000 3.014 145 L HA 0.345 4.701 4.340 0.027 0.000 0.263 145 L C 0.764 177.646 176.870 0.021 0.000 1.207 145 L CA 0.138 54.999 54.840 0.035 0.000 1.017 145 L CB 0.289 42.390 42.059 0.070 0.000 1.360 145 L HN 0.654 nan 8.230 nan 0.000 0.560 146 E N 1.371 121.579 120.200 0.013 0.000 2.216 146 E HA -0.024 4.342 4.350 0.027 0.000 0.192 146 E C 0.970 177.560 176.600 -0.017 0.000 0.988 146 E CA 0.488 56.889 56.400 0.002 0.000 0.834 146 E CB 0.252 29.958 29.700 0.009 0.000 0.772 146 E HN 0.545 nan 8.360 nan 0.000 0.479 147 I N -0.792 119.768 120.570 -0.017 0.000 3.079 147 I HA 0.248 4.434 4.170 0.027 0.000 0.295 147 I C -2.401 173.695 176.117 -0.035 0.000 1.094 147 I CA -2.631 58.648 61.300 -0.036 0.000 1.295 147 I CB -0.076 37.900 38.000 -0.040 0.000 1.443 147 I HN -0.351 nan 8.210 nan 0.000 0.607 148 P HA 0.027 nan 4.420 nan 0.000 0.266 148 P C 0.845 178.134 177.300 -0.017 0.000 1.195 148 P CA -0.216 62.863 63.100 -0.036 0.000 0.768 148 P CB 0.825 32.501 31.700 -0.039 0.000 0.838 149 V N 3.057 122.966 119.914 -0.008 0.000 2.407 149 V HA -0.291 3.845 4.120 0.027 0.000 0.248 149 V C 2.319 178.412 176.094 -0.002 0.000 1.055 149 V CA 2.545 64.849 62.300 0.006 0.000 1.049 149 V CB -1.604 30.224 31.823 0.009 0.000 0.662 149 V HN 0.666 nan 8.190 nan 0.000 0.455 150 A N -0.093 122.720 122.820 -0.012 0.000 1.940 150 A HA -0.244 4.092 4.320 0.027 0.000 0.219 150 A C 2.409 179.985 177.584 -0.013 0.000 1.176 150 A CA 2.606 54.635 52.037 -0.013 0.000 0.631 150 A CB -0.904 18.087 19.000 -0.014 0.000 0.814 150 A HN 0.509 nan 8.150 nan 0.000 0.446 151 T N -0.024 114.520 114.554 -0.016 0.000 2.812 151 T HA 0.080 4.446 4.350 0.027 0.000 0.264 151 T C 2.257 176.944 174.700 -0.022 0.000 1.042 151 T CA 1.341 63.428 62.100 -0.022 0.000 1.140 151 T CB -0.408 68.442 68.868 -0.031 0.000 0.870 151 T HN 0.592 nan 8.240 nan 0.000 0.445 152 A N 1.479 124.291 122.820 -0.013 0.000 1.908 152 A HA -0.043 4.293 4.320 0.027 0.000 0.218 152 A C 2.230 179.816 177.584 0.005 0.000 1.181 152 A CA 1.334 53.369 52.037 -0.003 0.000 0.627 152 A CB -0.821 18.190 19.000 0.017 0.000 0.818 152 A HN 0.407 nan 8.150 nan 0.000 0.445 153 L N -0.176 121.050 121.223 0.006 0.000 2.017 153 L HA -0.076 4.280 4.340 0.027 0.000 0.208 153 L C 2.665 179.533 176.870 -0.003 0.000 1.073 153 L CA 2.335 57.178 54.840 0.004 0.000 0.745 153 L CB -0.935 41.121 42.059 -0.006 0.000 0.894 153 L HN 0.339 nan 8.230 nan 0.000 0.432 154 A N -0.377 122.438 122.820 -0.009 0.000 1.883 154 A HA -0.138 4.198 4.320 0.027 0.000 0.217 154 A C 2.472 180.049 177.584 -0.012 0.000 1.186 154 A CA 2.061 54.091 52.037 -0.011 0.000 0.624 154 A CB -1.300 17.692 19.000 -0.013 0.000 0.822 154 A HN 0.613 nan 8.150 nan 0.000 0.444 155 A N -0.155 122.655 122.820 -0.017 0.000 1.908 155 A HA 0.109 4.445 4.320 0.027 0.000 0.218 155 A C 2.516 180.094 177.584 -0.011 0.000 1.181 155 A CA 2.272 54.297 52.037 -0.020 0.000 0.627 155 A CB -1.060 17.921 19.000 -0.031 0.000 0.818 155 A HN 1.113 nan 8.150 nan 0.000 0.445 156 A N -0.320 122.497 122.820 -0.004 0.000 1.883 156 A HA -0.192 4.144 4.320 0.027 0.000 0.217 156 A C 2.256 179.842 177.584 0.003 0.000 1.186 156 A CA 1.676 53.714 52.037 0.002 0.000 0.624 156 A CB -0.493 18.515 19.000 0.013 0.000 0.822 156 A HN 0.550 nan 8.150 nan 0.000 0.444 157 R N -0.728 119.773 120.500 0.001 0.000 2.081 157 R HA -0.095 4.261 4.340 0.027 0.000 0.235 157 R C 2.447 178.748 176.300 0.002 0.000 1.131 157 R CA 1.261 57.361 56.100 0.001 0.000 0.960 157 R CB -0.435 29.864 30.300 -0.002 0.000 0.856 157 R HN 0.523 nan 8.270 nan 0.000 0.436 158 A N 0.796 123.616 122.820 -0.001 0.000 1.969 158 A HA -0.055 4.281 4.320 0.027 0.000 0.218 158 A C 2.262 179.849 177.584 0.004 0.000 1.169 158 A CA 1.526 53.563 52.037 0.000 0.000 0.635 158 A CB -0.429 18.568 19.000 -0.004 0.000 0.810 158 A HN 0.406 nan 8.150 nan 0.000 0.445 159 A N -0.917 121.905 122.820 0.004 0.000 1.968 159 A HA -0.132 4.204 4.320 0.027 0.000 0.217 159 A C 2.124 179.718 177.584 0.016 0.000 1.169 159 A CA 1.374 53.416 52.037 0.009 0.000 0.638 159 A CB -0.395 18.608 19.000 0.006 0.000 0.812 159 A HN 0.606 nan 8.150 nan 0.000 0.446 160 Q N -0.278 119.532 119.800 0.016 0.000 2.083 160 Q HA -0.097 4.259 4.340 0.027 0.000 0.198 160 Q C 2.410 178.421 176.000 0.019 0.000 0.969 160 Q CA 1.546 57.362 55.803 0.021 0.000 0.838 160 Q CB -0.216 28.534 28.738 0.019 0.000 0.900 160 Q HN 0.646 nan 8.270 nan 0.000 0.436 161 S N 1.094 116.802 115.700 0.014 0.000 2.374 161 S HA -0.173 4.313 4.470 0.027 0.000 0.227 161 S C 1.740 176.348 174.600 0.015 0.000 1.037 161 S CA 1.296 59.504 58.200 0.012 0.000 1.024 161 S CB -0.145 63.060 63.200 0.008 0.000 0.861 161 S HN 0.462 nan 8.310 nan 0.000 0.456 162 A N 0.353 123.182 122.820 0.015 0.000 2.370 162 A HA 0.311 4.647 4.320 0.027 0.000 0.238 162 A C 0.651 178.249 177.584 0.023 0.000 1.289 162 A CA 0.410 52.458 52.037 0.017 0.000 0.885 162 A CB -0.445 18.564 19.000 0.015 0.000 0.961 162 A HN 0.373 nan 8.150 nan 0.000 0.499 163 D N -2.179 118.238 120.400 0.027 0.000 2.882 163 D HA -0.184 4.472 4.640 0.027 0.000 0.229 163 D C 0.329 176.656 176.300 0.044 0.000 1.167 163 D CA 0.938 54.960 54.000 0.036 0.000 0.759 163 D CB -1.336 39.484 40.800 0.034 0.000 1.088 163 D HN 0.769 nan 8.370 nan 0.000 0.425 164 A N -0.618 122.225 122.820 0.039 0.000 2.351 164 A HA 0.554 4.890 4.320 0.027 0.000 0.257 164 A C 0.490 178.106 177.584 0.054 0.000 1.087 164 A CA -0.300 51.764 52.037 0.045 0.000 0.798 164 A CB 1.000 20.019 19.000 0.031 0.000 1.033 164 A HN 0.288 nan 8.150 nan 0.000 0.488 165 V N 2.189 122.144 119.914 0.069 0.000 2.529 165 V HA 0.092 4.228 4.120 0.027 0.000 0.292 165 V C 0.273 176.368 176.094 0.002 0.000 1.028 165 V CA -0.084 62.254 62.300 0.064 0.000 1.074 165 V CB 0.915 32.798 31.823 0.100 0.000 0.958 165 V HN 0.514 nan 8.190 nan 0.000 0.481 166 V N 7.434 127.344 119.914 -0.006 0.000 2.353 166 V HA 0.317 4.453 4.120 0.027 0.000 0.264 166 V C 0.104 176.143 176.094 -0.092 0.000 1.049 166 V CA 0.039 62.319 62.300 -0.032 0.000 0.896 166 V CB 0.884 32.704 31.823 -0.005 0.000 1.025 166 V HN 0.883 nan 8.190 nan 0.000 0.475 167 M N 6.487 126.011 119.600 -0.127 0.000 2.181 167 M HA 0.619 5.115 4.480 0.027 0.000 0.323 167 M C -1.584 174.624 176.300 -0.153 0.000 1.004 167 M CA -0.386 54.793 55.300 -0.201 0.000 0.941 167 M CB 1.632 34.077 32.600 -0.258 0.000 1.579 167 M HN 0.387 nan 8.290 nan 0.000 0.427 168 V N 4.566 124.364 119.914 -0.193 0.000 2.487 168 V HA 0.346 4.482 4.120 0.027 0.000 0.298 168 V C -0.459 175.482 176.094 -0.254 0.000 1.028 168 V CA -0.877 61.305 62.300 -0.197 0.000 0.860 168 V CB 1.844 33.535 31.823 -0.220 0.000 0.991 168 V HN 0.843 nan 8.190 nan 0.000 0.427 169 N N 3.967 122.566 118.700 -0.169 0.000 2.415 169 N HA 0.329 5.085 4.740 0.027 0.000 0.246 169 N C 0.329 175.728 175.510 -0.185 0.000 1.078 169 N CA -0.206 52.753 53.050 -0.151 0.000 0.942 169 N CB 1.425 39.875 38.487 -0.062 0.000 1.140 169 N HN 0.824 nan 8.380 nan 0.000 0.501 170 A N 2.951 125.589 122.820 -0.304 0.000 3.051 170 A HA 0.296 4.632 4.320 0.027 0.000 0.257 170 A C 0.193 177.730 177.584 -0.078 0.000 1.785 170 A CA -0.225 51.625 52.037 -0.312 0.000 1.420 170 A CB -0.761 17.859 19.000 -0.633 0.000 1.063 170 A HN 0.497 nan 8.150 nan 0.000 0.630 171 S N 1.126 116.807 115.700 -0.032 0.000 2.546 171 S HA 0.674 5.160 4.470 0.027 0.000 0.272 171 S C -3.139 171.475 174.600 0.022 0.000 1.140 171 S CA -1.354 56.850 58.200 0.006 0.000 0.920 171 S CB 1.676 64.873 63.200 -0.006 0.000 1.083 171 S HN 0.288 nan 8.310 nan 0.000 0.476 172 P HA 0.316 nan 4.420 nan 0.000 0.272 172 P C -0.461 176.878 177.300 0.065 0.000 1.240 172 P CA -0.288 62.842 63.100 0.050 0.000 0.791 172 P CB 0.392 32.120 31.700 0.046 0.000 0.978 173 A N 0.630 123.493 122.820 0.072 0.000 2.310 173 A HA 0.496 4.832 4.320 0.027 0.000 0.260 173 A C 1.359 178.980 177.584 0.061 0.000 1.112 173 A CA 0.330 52.403 52.037 0.060 0.000 0.804 173 A CB -1.337 17.657 19.000 -0.010 0.000 1.081 173 A HN 0.850 nan 8.150 nan 0.000 0.499 174 G N -1.162 107.665 108.800 0.046 0.000 2.143 174 G HA2 -0.187 3.789 3.960 0.027 0.000 0.248 174 G HA3 -0.187 3.789 3.960 0.027 0.000 0.248 174 G C 0.215 175.130 174.900 0.024 0.000 0.991 174 G CA 0.538 45.658 45.100 0.032 0.000 0.689 174 G HN 0.764 nan 8.290 nan 0.000 0.522 175 Q N 0.229 120.048 119.800 0.032 0.000 2.308 175 Q HA 0.347 4.703 4.340 0.027 0.000 0.207 175 Q C 0.463 176.459 176.000 -0.006 0.000 1.035 175 Q CA -0.388 55.425 55.803 0.018 0.000 1.008 175 Q CB 0.150 28.908 28.738 0.034 0.000 1.168 175 Q HN 0.414 nan 8.270 nan 0.000 0.565 176 D N 0.476 120.868 120.400 -0.013 0.000 2.661 176 D HA -0.142 4.514 4.640 0.027 0.000 0.244 176 D C 1.013 177.283 176.300 -0.050 0.000 1.196 176 D CA 0.321 54.304 54.000 -0.028 0.000 0.881 176 D CB 0.480 41.265 40.800 -0.026 0.000 1.141 176 D HN 0.381 nan 8.370 nan 0.000 0.530 177 R N 2.775 123.240 120.500 -0.057 0.000 2.091 177 R HA -0.174 4.182 4.340 0.027 0.000 0.238 177 R C 2.024 178.260 176.300 -0.107 0.000 1.136 177 R CA 2.247 58.296 56.100 -0.085 0.000 0.959 177 R CB -0.554 29.704 30.300 -0.070 0.000 0.856 177 R HN 0.529 nan 8.270 nan 0.000 0.437 178 S N -1.323 114.329 115.700 -0.082 0.000 2.371 178 S HA -0.011 4.475 4.470 0.027 0.000 0.224 178 S C 2.174 176.720 174.600 -0.091 0.000 1.029 178 S CA 1.023 59.173 58.200 -0.083 0.000 0.978 178 S CB -0.414 62.751 63.200 -0.059 0.000 0.833 178 S HN 0.253 nan 8.310 nan 0.000 0.466 179 S N 1.864 117.519 115.700 -0.075 0.000 2.382 179 S HA 0.114 4.600 4.470 0.027 0.000 0.228 179 S C 1.771 176.309 174.600 -0.104 0.000 1.027 179 S CA 1.049 59.207 58.200 -0.070 0.000 0.991 179 S CB -0.602 62.572 63.200 -0.044 0.000 0.823 179 S HN 0.417 nan 8.310 nan 0.000 0.469 180 L N 0.934 122.071 121.223 -0.144 0.000 2.012 180 L HA -0.218 4.138 4.340 0.027 0.000 0.210 180 L C 2.733 179.363 176.870 -0.400 0.000 1.073 180 L CA 1.497 56.173 54.840 -0.273 0.000 0.748 180 L CB -0.566 41.315 42.059 -0.297 0.000 0.891 180 L HN 0.370 nan 8.230 nan 0.000 0.431 181 Q N -0.260 119.358 119.800 -0.304 0.000 2.061 181 Q HA -0.248 4.108 4.340 0.027 0.000 0.204 181 Q C 1.860 177.728 176.000 -0.220 0.000 0.984 181 Q CA 2.027 57.659 55.803 -0.285 0.000 0.846 181 Q CB -0.013 28.609 28.738 -0.193 0.000 0.902 181 Q HN 0.432 nan 8.270 nan 0.000 0.421 182 D N -0.071 120.238 120.400 -0.151 0.000 2.144 182 D HA -0.147 4.509 4.640 0.027 0.000 0.199 182 D C 1.699 177.948 176.300 -0.086 0.000 0.984 182 D CA 0.696 54.637 54.000 -0.100 0.000 0.834 182 D CB -0.105 40.654 40.800 -0.069 0.000 0.955 182 D HN 0.129 nan 8.370 nan 0.000 0.465 183 L N 0.753 121.919 121.223 -0.095 0.000 2.072 183 L HA 0.064 4.420 4.340 0.027 0.000 0.205 183 L C 2.073 178.951 176.870 0.013 0.000 1.079 183 L CA 1.514 56.345 54.840 -0.015 0.000 0.752 183 L CB -0.830 41.260 42.059 0.052 0.000 0.906 183 L HN -0.039 nan 8.230 nan 0.000 0.436 184 A N -0.367 122.343 122.820 -0.184 0.000 1.978 184 A HA -0.115 4.221 4.320 0.027 0.000 0.220 184 A C 2.438 179.984 177.584 -0.064 0.000 1.170 184 A CA 1.657 53.595 52.037 -0.166 0.000 0.636 184 A CB -1.081 17.457 19.000 -0.771 0.000 0.810 184 A HN 0.570 nan 8.150 nan 0.000 0.448 185 A N 0.345 123.107 122.820 -0.097 0.000 1.933 185 A HA -0.053 4.283 4.320 0.027 0.000 0.218 185 A C 1.998 179.568 177.584 -0.025 0.000 1.175 185 A CA 1.591 53.589 52.037 -0.064 0.000 0.628 185 A CB -0.590 18.370 19.000 -0.068 0.000 0.814 185 A HN 1.088 nan 8.150 nan 0.000 0.444 186 I N -4.532 116.035 120.570 -0.004 0.000 4.139 186 I HA 0.516 4.702 4.170 0.027 0.000 0.335 186 I C 0.887 177.019 176.117 0.025 0.000 1.327 186 I CA -0.037 61.269 61.300 0.010 0.000 1.112 186 I CB 0.049 38.053 38.000 0.007 0.000 1.058 186 I HN 0.128 nan 8.210 nan 0.000 0.396 187 A N 2.023 124.870 122.820 0.045 0.000 2.477 187 A HA 0.140 4.476 4.320 0.027 0.000 0.246 187 A C 0.560 178.151 177.584 0.010 0.000 1.078 187 A CA 0.010 52.069 52.037 0.037 0.000 0.770 187 A CB 0.158 19.210 19.000 0.086 0.000 1.011 187 A HN 0.374 nan 8.150 nan 0.000 0.494 188 D N 0.875 121.282 120.400 0.012 0.000 2.149 188 D HA 0.064 4.720 4.640 0.027 0.000 0.206 188 D C 0.256 176.600 176.300 0.072 0.000 0.967 188 D CA 1.458 55.506 54.000 0.079 0.000 0.848 188 D CB -0.012 40.863 40.800 0.124 0.000 0.998 188 D HN 0.276 nan 8.370 nan 0.000 0.474 189 V N 1.230 121.085 119.914 -0.098 0.000 2.588 189 V HA 0.397 4.533 4.120 0.027 0.000 0.304 189 V C -0.273 175.658 176.094 -0.273 0.000 1.042 189 V CA -0.832 61.337 62.300 -0.218 0.000 0.877 189 V CB 2.798 34.264 31.823 -0.595 0.000 0.996 189 V HN -0.239 nan 8.190 nan 0.000 0.425 190 V N 5.861 125.600 119.914 -0.291 0.000 2.487 190 V HA 0.548 4.684 4.120 0.027 0.000 0.298 190 V C -0.378 175.616 176.094 -0.166 0.000 1.028 190 V CA -0.368 61.684 62.300 -0.415 0.000 0.860 190 V CB 1.835 33.123 31.823 -0.891 0.000 0.991 190 V HN 0.723 nan 8.190 nan 0.000 0.427 191 I N 4.018 124.480 120.570 -0.179 0.000 2.412 191 I HA 0.890 5.076 4.170 0.027 0.000 0.296 191 I C 0.194 176.233 176.117 -0.131 0.000 0.987 191 I CA -0.309 60.943 61.300 -0.080 0.000 1.180 191 I CB 1.810 39.803 38.000 -0.012 0.000 1.340 191 I HN 0.735 nan 8.210 nan 0.000 0.455 192 A N 4.160 126.909 122.820 -0.119 0.000 2.582 192 A HA 0.525 4.861 4.320 0.027 0.000 0.297 192 A C -1.079 176.414 177.584 -0.153 0.000 1.059 192 A CA -0.930 51.035 52.037 -0.120 0.000 0.705 192 A CB 1.150 20.109 19.000 -0.069 0.000 1.279 192 A HN 0.763 nan 8.150 nan 0.000 0.404 193 N N 0.820 119.448 118.700 -0.120 0.000 2.347 193 N HA 0.217 4.973 4.740 0.027 0.000 0.253 193 N C 0.578 176.030 175.510 -0.096 0.000 1.274 193 N CA 0.414 53.395 53.050 -0.114 0.000 0.941 193 N CB 0.348 38.797 38.487 -0.065 0.000 1.200 193 N HN 0.721 nan 8.380 nan 0.000 0.514 194 E N -1.136 119.015 120.200 -0.082 0.000 2.058 194 E HA -0.317 4.049 4.350 0.027 0.000 0.194 194 E C 1.490 178.078 176.600 -0.019 0.000 0.997 194 E CA 1.577 57.931 56.400 -0.077 0.000 0.801 194 E CB -0.295 29.370 29.700 -0.059 0.000 0.746 194 E HN 0.752 nan 8.360 nan 0.000 0.450 195 H N 0.349 119.388 119.070 -0.052 0.000 2.352 195 H HA -0.093 4.479 4.556 0.026 0.000 0.299 195 H C 1.718 177.047 175.328 0.002 0.000 1.097 195 H CA 2.159 58.193 56.048 -0.023 0.000 1.311 195 H CB 0.124 29.875 29.762 -0.018 0.000 1.377 195 H HN 0.186 nan 8.280 nan 0.000 0.504 196 E N -0.247 119.891 120.200 -0.104 0.000 2.107 196 E HA -0.056 4.310 4.350 0.027 0.000 0.191 196 E C 2.410 178.999 176.600 -0.019 0.000 0.982 196 E CA 0.700 57.034 56.400 -0.110 0.000 0.809 196 E CB -0.132 29.549 29.700 -0.032 0.000 0.756 196 E HN 0.601 nan 8.360 nan 0.000 0.459 197 A N 1.705 124.509 122.820 -0.027 0.000 1.908 197 A HA -0.270 4.066 4.320 0.027 0.000 0.218 197 A C 1.936 179.602 177.584 0.136 0.000 1.181 197 A CA 1.550 53.617 52.037 0.050 0.000 0.627 197 A CB -0.648 18.161 19.000 -0.318 0.000 0.818 197 A HN 0.202 nan 8.150 nan 0.000 0.445 198 N N -0.468 118.231 118.700 -0.001 0.000 2.069 198 N HA -0.216 4.540 4.740 0.027 0.000 0.191 198 N C 1.414 176.942 175.510 0.029 0.000 1.031 198 N CA 1.996 55.047 53.050 0.001 0.000 0.852 198 N CB -0.269 38.186 38.487 -0.054 0.000 1.018 198 N HN 0.642 nan 8.380 nan 0.000 0.423 199 D N -0.293 120.099 120.400 -0.015 0.000 2.348 199 D HA -0.090 4.566 4.640 0.027 0.000 0.216 199 D C 0.298 176.671 176.300 0.122 0.000 0.970 199 D CA 0.055 54.061 54.000 0.010 0.000 0.889 199 D CB 0.075 40.840 40.800 -0.060 0.000 0.912 199 D HN 0.240 nan 8.370 nan 0.000 0.524 200 W N 0.883 122.179 121.300 -0.006 0.000 2.216 200 W HA 0.107 4.783 4.660 0.025 0.000 0.326 200 W C -1.687 174.825 176.519 -0.012 0.000 1.319 200 W CA -1.775 55.571 57.345 0.002 0.000 1.213 200 W CB 0.929 30.428 29.460 0.065 0.000 1.171 200 W HN 0.013 nan 8.180 nan 0.000 0.557 201 P HA -0.145 nan 4.420 nan 0.000 0.213 201 P C -0.250 176.882 177.300 -0.279 0.000 1.170 201 P CA 1.721 64.560 63.100 -0.436 0.000 0.898 201 P CB 0.189 31.552 31.700 -0.562 0.000 0.787 202 S N -3.247 112.246 115.700 -0.345 0.000 2.564 202 S HA 0.587 5.073 4.470 0.027 0.000 0.274 202 S C -3.086 171.489 174.600 -0.040 0.000 1.124 202 S CA -1.820 56.306 58.200 -0.124 0.000 0.869 202 S CB 1.613 64.736 63.200 -0.127 0.000 1.105 202 S HN -0.160 nan 8.310 nan 0.000 0.472 203 P HA 0.376 nan 4.420 nan 0.000 0.271 203 P C -2.464 174.751 177.300 -0.141 0.000 1.216 203 P CA -0.924 62.125 63.100 -0.084 0.000 0.776 203 P CB -0.285 31.463 31.700 0.080 0.000 0.881 204 P HA 0.158 nan 4.420 nan 0.000 0.284 204 P C 0.750 177.956 177.300 -0.156 0.000 1.292 204 P CA -0.215 62.775 63.100 -0.183 0.000 0.800 204 P CB 0.435 31.972 31.700 -0.271 0.000 1.188 205 T N -1.300 113.175 114.554 -0.132 0.000 2.720 205 T HA -0.101 4.265 4.350 0.027 0.000 0.268 205 T C 0.551 174.962 174.700 -0.481 0.000 1.037 205 T CA 1.511 63.446 62.100 -0.275 0.000 1.144 205 T CB -0.598 68.122 68.868 -0.248 0.000 0.864 205 T HN 0.471 nan 8.240 nan 0.000 0.444 206 H N -0.538 118.568 119.070 0.060 0.000 2.906 206 H HA 0.346 4.918 4.556 0.026 0.000 0.324 206 H C -1.536 173.760 175.328 -0.053 0.000 0.973 206 H CA -0.934 55.160 56.048 0.075 0.000 1.321 206 H CB 0.834 30.895 29.762 0.498 0.000 1.535 206 H HN 0.060 nan 8.280 nan 0.000 0.518 207 F N 3.588 123.359 119.950 -0.300 0.000 2.385 207 F HA 0.264 4.806 4.527 0.026 0.000 0.360 207 F C -0.370 175.276 175.800 -0.257 0.000 1.122 207 F CA -1.095 56.750 58.000 -0.258 0.000 1.090 207 F CB 1.129 39.981 39.000 -0.246 0.000 1.150 207 F HN 0.186 nan 8.300 nan 0.000 0.472 208 V N 7.934 127.981 119.914 0.221 0.000 2.293 208 V HA 0.300 4.436 4.120 0.027 0.000 0.275 208 V C -0.135 175.923 176.094 -0.059 0.000 1.021 208 V CA -0.590 61.767 62.300 0.095 0.000 0.815 208 V CB 0.988 32.941 31.823 0.217 0.000 1.025 208 V HN 0.417 nan 8.190 nan 0.000 0.448 209 I N 5.055 125.505 120.570 -0.200 0.000 2.304 209 I HA 0.327 4.513 4.170 0.027 0.000 0.291 209 I C 1.042 177.014 176.117 -0.242 0.000 1.018 209 I CA 0.252 61.384 61.300 -0.281 0.000 1.260 209 I CB 1.783 39.562 38.000 -0.370 0.000 1.390 209 I HN 0.725 nan 8.210 nan 0.000 0.475 210 T N 4.492 118.864 114.554 -0.303 0.000 2.868 210 T HA 0.583 4.949 4.350 0.027 0.000 0.292 210 T C 0.126 174.701 174.700 -0.209 0.000 1.028 210 T CA -0.486 61.400 62.100 -0.357 0.000 1.059 210 T CB 0.817 69.375 68.868 -0.516 0.000 0.991 210 T HN 0.446 nan 8.240 nan 0.000 0.531 211 L N 1.742 122.867 121.223 -0.163 0.000 2.980 211 L HA 0.451 4.807 4.340 0.027 0.000 0.314 211 L C 1.419 178.249 176.870 -0.067 0.000 1.303 211 L CA -0.572 54.211 54.840 -0.094 0.000 0.785 211 L CB -0.222 41.798 42.059 -0.064 0.000 1.190 211 L HN 1.215 nan 8.230 nan 0.000 0.567 212 G N 1.353 110.107 108.800 -0.077 0.000 2.652 212 G HA2 -0.406 3.570 3.960 0.027 0.000 0.318 212 G HA3 -0.406 3.570 3.960 0.027 0.000 0.318 212 G C 0.988 175.875 174.900 -0.020 0.000 1.295 212 G CA 1.075 46.148 45.100 -0.045 0.000 0.999 212 G HN 0.542 nan 8.290 nan 0.000 0.548 213 V N -1.389 118.523 119.914 -0.003 0.000 3.305 213 V HA 0.170 4.306 4.120 0.027 0.000 0.269 213 V C 2.444 178.550 176.094 0.021 0.000 1.157 213 V CA 2.509 64.818 62.300 0.015 0.000 1.157 213 V CB -0.494 31.337 31.823 0.014 0.000 0.772 213 V HN 0.583 nan 8.190 nan 0.000 0.498 214 R N 0.724 121.230 120.500 0.011 0.000 2.193 214 R HA 0.386 4.742 4.340 0.027 0.000 0.213 214 R C 1.494 177.816 176.300 0.036 0.000 1.055 214 R CA 0.915 57.026 56.100 0.019 0.000 0.995 214 R CB -0.002 30.302 30.300 0.007 0.000 0.893 214 R HN 0.776 nan 8.270 nan 0.000 0.459 215 G N -0.452 108.369 108.800 0.035 0.000 2.659 215 G HA2 0.016 3.992 3.960 0.027 0.000 0.214 215 G HA3 0.016 3.992 3.960 0.027 0.000 0.214 215 G C -1.188 173.733 174.900 0.034 0.000 1.191 215 G CA -0.420 44.729 45.100 0.081 0.000 1.141 215 G HN 0.483 nan 8.290 nan 0.000 0.581 216 A N -0.556 122.314 122.820 0.084 0.000 2.587 216 A HA 0.922 5.258 4.320 0.027 0.000 0.293 216 A C -0.404 177.202 177.584 0.037 0.000 1.087 216 A CA 0.525 52.583 52.037 0.035 0.000 0.692 216 A CB 1.887 20.972 19.000 0.141 0.000 1.291 216 A HN 1.314 nan 8.150 nan 0.000 0.407 217 R N 0.299 120.779 120.500 -0.034 0.000 2.562 217 R HA 0.586 4.942 4.340 0.027 0.000 0.298 217 R C -1.900 174.335 176.300 -0.109 0.000 0.961 217 R CA -0.443 55.612 56.100 -0.074 0.000 0.881 217 R CB 1.280 31.513 30.300 -0.112 0.000 1.159 217 R HN 0.810 nan 8.270 nan 0.000 0.450 218 Y N 4.037 124.107 120.300 -0.383 0.000 2.341 218 Y HA 0.530 5.096 4.550 0.027 0.000 0.337 218 Y C -1.376 174.336 175.900 -0.313 0.000 1.014 218 Y CA -0.555 57.281 58.100 -0.440 0.000 1.111 218 Y CB 1.548 39.418 38.460 -0.983 0.000 1.194 218 Y HN 0.260 nan 8.280 nan 0.000 0.462 219 V N 6.148 125.658 119.914 -0.673 0.000 2.482 219 V HA 0.896 5.032 4.120 0.027 0.000 0.295 219 V C -0.026 175.736 176.094 -0.555 0.000 1.026 219 V CA 0.085 62.145 62.300 -0.400 0.000 0.856 219 V CB 0.803 32.520 31.823 -0.177 0.000 1.001 219 V HN 1.128 nan 8.190 nan 0.000 0.424 220 G N 2.998 111.630 108.800 -0.281 0.000 2.344 220 G HA2 0.514 4.490 3.960 0.027 0.000 0.282 220 G HA3 0.514 4.490 3.960 0.027 0.000 0.282 220 G C 0.593 175.616 174.900 0.205 0.000 1.281 220 G CA 0.261 45.302 45.100 -0.099 0.000 0.877 220 G HN 1.027 nan 8.290 nan 0.000 0.494 221 A N -0.756 122.141 122.820 0.130 0.000 2.093 221 A HA -0.006 4.330 4.320 0.027 0.000 0.222 221 A C 1.575 179.340 177.584 0.302 0.000 1.162 221 A CA 2.725 54.862 52.037 0.168 0.000 0.655 221 A CB -0.366 18.664 19.000 0.051 0.000 0.805 221 A HN 0.450 nan 8.150 nan 0.000 0.461 222 D N -1.643 119.072 120.400 0.524 0.000 2.339 222 D HA 0.390 5.046 4.640 0.027 0.000 0.217 222 D C 1.226 177.780 176.300 0.423 0.000 1.050 222 D CA 1.274 55.491 54.000 0.362 0.000 0.856 222 D CB 0.396 41.276 40.800 0.133 0.000 0.922 222 D HN 0.628 nan 8.370 nan 0.000 0.518 223 G N -0.527 108.572 108.800 0.498 0.000 2.445 223 G HA2 -0.136 3.840 3.960 0.027 0.000 0.212 223 G HA3 -0.136 3.840 3.960 0.027 0.000 0.212 223 G C -1.059 174.141 174.900 0.499 0.000 1.217 223 G CA -0.344 45.010 45.100 0.424 0.000 1.002 223 G HN 0.166 nan 8.290 nan 0.000 0.574 224 V N 1.019 121.206 119.914 0.455 0.000 2.610 224 V HA 0.753 4.889 4.120 0.027 0.000 0.298 224 V C -0.497 175.813 176.094 0.360 0.000 1.067 224 V CA 0.261 62.720 62.300 0.266 0.000 0.894 224 V CB 0.839 32.753 31.823 0.151 0.000 1.015 224 V HN 1.669 nan 8.190 nan 0.000 0.432 225 F N 1.460 121.525 119.950 0.192 0.000 2.741 225 F HA 0.725 5.268 4.527 0.027 0.000 0.311 225 F C -0.655 175.220 175.800 0.125 0.000 1.149 225 F CA -1.030 57.043 58.000 0.121 0.000 0.930 225 F CB 1.217 40.266 39.000 0.081 0.000 1.312 225 F HN 0.311 nan 8.300 nan 0.000 0.450 226 E N 1.085 121.454 120.200 0.282 0.000 2.283 226 E HA 0.591 4.957 4.350 0.027 0.000 0.267 226 E C -1.126 175.651 176.600 0.294 0.000 1.045 226 E CA -0.964 55.548 56.400 0.188 0.000 0.884 226 E CB 2.700 32.475 29.700 0.125 0.000 1.106 226 E HN 0.495 nan 8.360 nan 0.000 0.408 227 V N 3.683 123.728 119.914 0.219 0.000 2.398 227 V HA 0.213 4.349 4.120 0.027 0.000 0.282 227 V C -2.110 174.075 176.094 0.152 0.000 1.014 227 V CA -1.663 60.769 62.300 0.219 0.000 0.838 227 V CB 1.350 33.331 31.823 0.264 0.000 1.018 227 V HN 0.537 nan 8.190 nan 0.000 0.432 228 P HA 0.375 nan 4.420 nan 0.000 0.271 228 P C -0.568 176.787 177.300 0.091 0.000 1.233 228 P CA -0.039 63.114 63.100 0.087 0.000 0.789 228 P CB 1.337 33.077 31.700 0.066 0.000 0.951 229 A N 1.708 124.575 122.820 0.079 0.000 2.374 229 A HA 0.691 5.027 4.320 0.027 0.000 0.317 229 A C -2.509 175.109 177.584 0.057 0.000 1.094 229 A CA -1.904 50.181 52.037 0.080 0.000 0.765 229 A CB -0.211 18.846 19.000 0.094 0.000 1.268 229 A HN 0.347 nan 8.150 nan 0.000 0.438 230 P HA 0.074 nan 4.420 nan 0.000 0.264 230 P C -0.158 177.162 177.300 0.034 0.000 1.173 230 P CA 0.617 63.739 63.100 0.037 0.000 0.761 230 P CB 0.237 31.957 31.700 0.033 0.000 0.794 231 T N 2.384 116.955 114.554 0.027 0.000 2.794 231 T HA 0.423 4.789 4.350 0.027 0.000 0.296 231 T C 0.072 174.785 174.700 0.021 0.000 0.949 231 T CA -0.178 61.936 62.100 0.023 0.000 1.101 231 T CB -0.046 68.833 68.868 0.019 0.000 0.905 231 T HN 0.300 nan 8.240 nan 0.000 0.516 232 V N 1.034 120.961 119.914 0.021 0.000 3.049 232 V HA 0.651 4.787 4.120 0.027 0.000 0.309 232 V C -0.148 175.956 176.094 0.016 0.000 1.148 232 V CA -1.176 61.136 62.300 0.019 0.000 0.990 232 V CB 1.953 33.790 31.823 0.022 0.000 1.039 232 V HN 0.671 nan 8.190 nan 0.000 0.430 233 T N 4.743 119.305 114.554 0.014 0.000 2.739 233 T HA 0.410 4.776 4.350 0.027 0.000 0.298 233 T C -2.301 172.407 174.700 0.013 0.000 0.929 233 T CA -0.482 61.625 62.100 0.012 0.000 1.014 233 T CB 0.415 69.289 68.868 0.010 0.000 0.914 233 T HN 0.793 nan 8.240 nan 0.000 0.509 234 P HA 0.151 nan 4.420 nan 0.000 0.267 234 P C 0.468 177.776 177.300 0.012 0.000 1.205 234 P CA -0.196 62.913 63.100 0.014 0.000 0.765 234 P CB 1.200 32.908 31.700 0.013 0.000 0.828 235 V N 1.646 121.568 119.914 0.013 0.000 2.672 235 V HA 0.075 4.211 4.120 0.027 0.000 0.242 235 V C 0.592 176.693 176.094 0.012 0.000 1.059 235 V CA 1.602 63.908 62.300 0.012 0.000 1.081 235 V CB -0.434 31.395 31.823 0.011 0.000 0.752 235 V HN 0.617 nan 8.190 nan 0.000 0.472 236 D N -1.198 119.210 120.400 0.014 0.000 2.738 236 D HA 0.187 4.843 4.640 0.027 0.000 0.218 236 D C 0.603 176.914 176.300 0.017 0.000 1.345 236 D CA 0.438 54.447 54.000 0.015 0.000 0.943 236 D CB 1.801 42.609 40.800 0.014 0.000 1.514 236 D HN 0.181 nan 8.370 nan 0.000 0.585 237 T N 0.419 114.983 114.554 0.016 0.000 3.067 237 T HA 0.363 4.729 4.350 0.027 0.000 0.257 237 T C 1.136 175.847 174.700 0.018 0.000 1.105 237 T CA 0.323 62.432 62.100 0.016 0.000 1.104 237 T CB 0.013 68.887 68.868 0.010 0.000 0.925 237 T HN 0.508 nan 8.240 nan 0.000 0.498 238 A N 0.989 123.820 122.820 0.018 0.000 2.548 238 A HA 0.493 4.829 4.320 0.027 0.000 0.247 238 A C 1.778 179.376 177.584 0.023 0.000 1.067 238 A CA 0.352 52.401 52.037 0.020 0.000 0.757 238 A CB -1.146 17.867 19.000 0.021 0.000 0.996 238 A HN 1.421 nan 8.150 nan 0.000 0.504 239 G N 1.201 110.016 108.800 0.025 0.000 2.225 239 G HA2 -0.088 3.888 3.960 0.027 0.000 0.254 239 G HA3 -0.088 3.888 3.960 0.027 0.000 0.254 239 G C 1.313 176.240 174.900 0.044 0.000 0.988 239 G CA 1.146 46.265 45.100 0.032 0.000 0.625 239 G HN 2.001 nan 8.290 nan 0.000 0.527 240 A N 0.496 123.342 122.820 0.044 0.000 1.933 240 A HA 0.306 4.642 4.320 0.027 0.000 0.218 240 A C 2.795 180.434 177.584 0.091 0.000 1.175 240 A CA 2.360 54.435 52.037 0.064 0.000 0.628 240 A CB -1.017 18.015 19.000 0.055 0.000 0.814 240 A HN 1.656 nan 8.150 nan 0.000 0.444 241 G N -0.130 108.705 108.800 0.057 0.000 2.421 241 G HA2 -0.243 3.733 3.960 0.027 0.000 0.216 241 G HA3 -0.243 3.733 3.960 0.027 0.000 0.216 241 G C 1.140 176.106 174.900 0.111 0.000 1.171 241 G CA 1.139 46.272 45.100 0.055 0.000 0.775 241 G HN 0.466 nan 8.290 nan 0.000 0.543 242 D N 0.254 120.701 120.400 0.078 0.000 2.182 242 D HA -0.090 4.566 4.640 0.027 0.000 0.201 242 D C 2.737 179.094 176.300 0.094 0.000 0.986 242 D CA 0.664 54.710 54.000 0.077 0.000 0.847 242 D CB -0.249 40.583 40.800 0.053 0.000 0.942 242 D HN 0.225 nan 8.370 nan 0.000 0.467 243 V N 0.926 120.901 119.914 0.101 0.000 2.270 243 V HA -0.230 3.906 4.120 0.027 0.000 0.245 243 V C 2.175 178.341 176.094 0.120 0.000 1.043 243 V CA 1.350 63.705 62.300 0.091 0.000 1.014 243 V CB -0.701 31.169 31.823 0.078 0.000 0.645 243 V HN 0.081 nan 8.190 nan 0.000 0.447 244 F N 1.355 121.317 119.950 0.019 0.000 2.063 244 F HA -0.351 4.192 4.527 0.026 0.000 0.298 244 F C 2.338 178.150 175.800 0.021 0.000 1.105 244 F CA 2.262 60.276 58.000 0.024 0.000 1.215 244 F CB -0.524 38.487 39.000 0.019 0.000 0.972 244 F HN 0.095 nan 8.300 nan 0.000 0.483 245 A N 0.121 123.143 122.820 0.336 0.000 1.883 245 A HA -0.130 4.206 4.320 0.027 0.000 0.217 245 A C 2.452 180.069 177.584 0.054 0.000 1.186 245 A CA 1.972 54.124 52.037 0.191 0.000 0.624 245 A CB -1.846 17.233 19.000 0.131 0.000 0.822 245 A HN 0.561 nan 8.150 nan 0.000 0.444 246 G N -0.882 107.945 108.800 0.046 0.000 2.402 246 G HA2 -0.058 3.918 3.960 0.027 0.000 0.216 246 G HA3 -0.058 3.918 3.960 0.027 0.000 0.216 246 G C 1.494 176.392 174.900 -0.003 0.000 1.162 246 G CA 1.156 46.269 45.100 0.023 0.000 0.777 246 G HN 0.331 nan 8.290 nan 0.000 0.539 247 V N 0.592 120.487 119.914 -0.032 0.000 2.407 247 V HA -0.122 4.014 4.120 0.027 0.000 0.248 247 V C 2.697 178.744 176.094 -0.078 0.000 1.055 247 V CA 1.494 63.757 62.300 -0.062 0.000 1.049 247 V CB -0.403 31.363 31.823 -0.094 0.000 0.662 247 V HN 0.319 nan 8.190 nan 0.000 0.455 248 L N 0.758 121.902 121.223 -0.132 0.000 1.989 248 L HA -0.138 4.218 4.340 0.027 0.000 0.211 248 L C 2.538 179.441 176.870 0.055 0.000 1.071 248 L CA 2.436 57.236 54.840 -0.065 0.000 0.749 248 L CB -0.910 41.084 42.059 -0.108 0.000 0.890 248 L HN 0.242 nan 8.230 nan 0.000 0.431 249 A N -0.632 122.196 122.820 0.012 0.000 1.908 249 A HA -0.181 4.155 4.320 0.027 0.000 0.218 249 A C 2.359 179.986 177.584 0.072 0.000 1.181 249 A CA 1.837 53.892 52.037 0.030 0.000 0.627 249 A CB -1.238 17.763 19.000 0.001 0.000 0.818 249 A HN 0.558 nan 8.150 nan 0.000 0.445 250 A N -1.000 121.847 122.820 0.045 0.000 2.178 250 A HA -0.092 4.244 4.320 0.027 0.000 0.218 250 A C 1.579 179.194 177.584 0.050 0.000 1.157 250 A CA 1.463 53.524 52.037 0.040 0.000 0.689 250 A CB -0.334 18.676 19.000 0.017 0.000 0.787 250 A HN 0.595 nan 8.150 nan 0.000 0.465 251 N N -2.568 116.180 118.700 0.081 0.000 2.118 251 N HA 0.029 4.785 4.740 0.027 0.000 0.226 251 N C -0.511 175.059 175.510 0.100 0.000 1.305 251 N CA -0.300 52.786 53.050 0.061 0.000 0.890 251 N CB 0.330 38.831 38.487 0.022 0.000 1.118 251 N HN 0.655 nan 8.380 nan 0.000 0.511 252 W N 5.457 126.731 121.300 -0.043 0.000 2.266 252 W HA 0.223 4.900 4.660 0.028 0.000 0.317 252 W C -2.222 174.275 176.519 -0.036 0.000 1.310 252 W CA -0.928 56.390 57.345 -0.044 0.000 1.207 252 W CB 0.673 30.110 29.460 -0.038 0.000 1.199 252 W HN -0.066 nan 8.180 nan 0.000 0.544 253 P HA -0.022 nan 4.420 nan 0.000 0.267 253 P C -0.015 177.290 177.300 0.008 0.000 1.200 253 P CA 0.423 63.428 63.100 -0.158 0.000 0.772 253 P CB 0.512 32.036 31.700 -0.292 0.000 0.855 254 R N 2.496 123.015 120.500 0.032 0.000 2.583 254 R HA -0.015 4.341 4.340 0.027 0.000 0.274 254 R C 0.891 177.229 176.300 0.063 0.000 0.998 254 R CA 0.396 56.535 56.100 0.065 0.000 1.081 254 R CB -0.161 30.161 30.300 0.037 0.000 0.940 254 R HN 0.644 nan 8.270 nan 0.000 0.413 255 N N 4.568 123.331 118.700 0.106 0.000 2.492 255 N HA 0.147 4.903 4.740 0.027 0.000 0.262 255 N C -2.273 173.274 175.510 0.062 0.000 1.202 255 N CA -1.172 51.939 53.050 0.102 0.000 0.926 255 N CB 0.480 39.048 38.487 0.135 0.000 1.078 255 N HN 0.289 nan 8.380 nan 0.000 0.454 256 P HA 0.405 nan 4.420 nan 0.000 0.283 256 P C -0.420 176.885 177.300 0.008 0.000 1.271 256 P CA -0.480 62.652 63.100 0.052 0.000 0.841 256 P CB 1.544 33.273 31.700 0.048 0.000 1.122 257 G N -0.466 108.325 108.800 -0.015 0.000 2.605 257 G HA2 0.541 4.517 3.960 0.027 0.000 0.296 257 G HA3 0.541 4.517 3.960 0.027 0.000 0.296 257 G C -0.753 174.092 174.900 -0.092 0.000 1.304 257 G CA -0.681 44.360 45.100 -0.097 0.000 0.941 257 G HN 0.611 nan 8.290 nan 0.000 0.475 258 S N 0.775 116.403 115.700 -0.120 0.000 2.580 258 S HA 0.356 4.842 4.470 0.027 0.000 0.274 258 S C -1.640 172.866 174.600 -0.155 0.000 1.329 258 S CA -0.911 57.224 58.200 -0.107 0.000 1.036 258 S CB 1.936 65.076 63.200 -0.100 0.000 0.919 258 S HN 0.230 nan 8.310 nan 0.000 0.515 259 P HA -0.154 nan 4.420 nan 0.000 0.217 259 P C 1.469 178.653 177.300 -0.193 0.000 1.148 259 P CA 1.931 64.943 63.100 -0.147 0.000 0.834 259 P CB -0.181 31.456 31.700 -0.104 0.000 0.783 260 A N -0.249 122.472 122.820 -0.165 0.000 1.898 260 A HA -0.211 4.125 4.320 0.027 0.000 0.216 260 A C 2.158 179.636 177.584 -0.177 0.000 1.181 260 A CA 1.575 53.517 52.037 -0.158 0.000 0.620 260 A CB -1.091 17.836 19.000 -0.121 0.000 0.819 260 A HN 0.175 nan 8.150 nan 0.000 0.442 261 E N -0.453 119.626 120.200 -0.202 0.000 2.077 261 E HA -0.173 4.193 4.350 0.027 0.000 0.193 261 E C 2.333 178.712 176.600 -0.368 0.000 0.989 261 E CA 1.039 57.294 56.400 -0.241 0.000 0.800 261 E CB -0.160 29.399 29.700 -0.236 0.000 0.746 261 E HN 0.506 nan 8.360 nan 0.000 0.452 262 R N 0.330 120.524 120.500 -0.510 0.000 2.073 262 R HA -0.149 4.207 4.340 0.027 0.000 0.234 262 R C 2.491 178.587 176.300 -0.340 0.000 1.134 262 R CA 0.980 56.632 56.100 -0.747 0.000 0.952 262 R CB -0.409 29.397 30.300 -0.823 0.000 0.850 262 R HN 0.128 nan 8.270 nan 0.000 0.433 263 L N 1.271 122.365 121.223 -0.215 0.000 2.046 263 L HA -0.176 4.180 4.340 0.027 0.000 0.208 263 L C 2.477 179.310 176.870 -0.062 0.000 1.077 263 L CA 1.709 56.494 54.840 -0.092 0.000 0.747 263 L CB -0.380 41.584 42.059 -0.158 0.000 0.896 263 L HN 0.033 nan 8.230 nan 0.000 0.432 264 R N -0.617 119.820 120.500 -0.105 0.000 2.081 264 R HA -0.162 4.194 4.340 0.027 0.000 0.235 264 R C 2.145 178.411 176.300 -0.056 0.000 1.131 264 R CA 1.355 57.410 56.100 -0.076 0.000 0.960 264 R CB -0.387 29.858 30.300 -0.090 0.000 0.856 264 R HN 0.509 nan 8.270 nan 0.000 0.436 265 A N 1.228 124.005 122.820 -0.072 0.000 1.883 265 A HA -0.153 4.183 4.320 0.027 0.000 0.217 265 A C 2.231 179.820 177.584 0.008 0.000 1.186 265 A CA 1.331 53.362 52.037 -0.011 0.000 0.624 265 A CB -0.589 18.442 19.000 0.052 0.000 0.822 265 A HN 0.337 nan 8.150 nan 0.000 0.444 266 L N -1.171 120.095 121.223 0.072 0.000 2.046 266 L HA -0.198 4.158 4.340 0.027 0.000 0.208 266 L C 2.843 179.741 176.870 0.047 0.000 1.077 266 L CA 1.599 56.504 54.840 0.109 0.000 0.747 266 L CB -0.483 41.733 42.059 0.262 0.000 0.896 266 L HN 0.332 nan 8.230 nan 0.000 0.432 267 R N -0.239 120.289 120.500 0.047 0.000 2.083 267 R HA -0.171 4.185 4.340 0.027 0.000 0.237 267 R C 2.494 178.791 176.300 -0.005 0.000 1.137 267 R CA 1.622 57.742 56.100 0.033 0.000 0.951 267 R CB -0.263 30.047 30.300 0.016 0.000 0.851 267 R HN 0.352 nan 8.270 nan 0.000 0.434 268 R N -0.154 120.322 120.500 -0.041 0.000 2.075 268 R HA -0.026 4.330 4.340 0.027 0.000 0.232 268 R C 2.366 178.599 176.300 -0.112 0.000 1.126 268 R CA 1.166 57.232 56.100 -0.057 0.000 0.963 268 R CB -0.340 29.928 30.300 -0.053 0.000 0.858 268 R HN 0.199 nan 8.270 nan 0.000 0.435 269 A N 0.934 123.607 122.820 -0.246 0.000 1.883 269 A HA -0.218 4.118 4.320 0.027 0.000 0.217 269 A C 2.422 179.829 177.584 -0.295 0.000 1.186 269 A CA 1.641 53.350 52.037 -0.546 0.000 0.624 269 A CB -0.992 17.220 19.000 -1.314 0.000 0.822 269 A HN 0.458 nan 8.150 nan 0.000 0.444 270 C N -1.157 118.119 119.300 -0.040 0.000 2.413 270 C HA 0.024 4.500 4.460 0.027 0.000 0.276 270 C C 3.346 178.411 174.990 0.126 0.000 1.236 270 C CA 0.850 60.002 59.018 0.225 0.000 1.735 270 C CB -1.421 26.454 27.740 0.226 0.000 2.031 270 C HN 0.710 nan 8.230 nan 0.000 0.474 271 A N 0.562 123.416 122.820 0.056 0.000 1.877 271 A HA 0.026 4.362 4.320 0.027 0.000 0.216 271 A C 2.385 179.994 177.584 0.041 0.000 1.186 271 A CA 2.280 54.343 52.037 0.042 0.000 0.620 271 A CB -1.081 17.930 19.000 0.019 0.000 0.822 271 A HN 0.583 nan 8.150 nan 0.000 0.443 272 A N -0.475 122.358 122.820 0.021 0.000 1.865 272 A HA 0.062 4.398 4.320 0.027 0.000 0.217 272 A C 2.495 180.117 177.584 0.063 0.000 1.191 272 A CA 2.172 54.223 52.037 0.024 0.000 0.623 272 A CB -1.593 17.402 19.000 -0.009 0.000 0.826 272 A HN 0.854 nan 8.150 nan 0.000 0.444 273 G N -0.681 108.188 108.800 0.116 0.000 2.469 273 G HA2 -0.050 3.926 3.960 0.027 0.000 0.219 273 G HA3 -0.050 3.926 3.960 0.027 0.000 0.219 273 G C 1.700 176.665 174.900 0.109 0.000 1.150 273 G CA 1.643 46.843 45.100 0.165 0.000 0.763 273 G HN 0.881 nan 8.290 nan 0.000 0.561 274 A N 0.266 123.144 122.820 0.097 0.000 1.929 274 A HA 0.231 4.567 4.320 0.027 0.000 0.216 274 A C 2.419 180.033 177.584 0.049 0.000 1.176 274 A CA 0.971 53.049 52.037 0.068 0.000 0.628 274 A CB -0.292 18.746 19.000 0.064 0.000 0.816 274 A HN 0.348 nan 8.150 nan 0.000 0.444 275 L N -0.611 120.639 121.223 0.046 0.000 2.046 275 L HA -0.205 4.151 4.340 0.027 0.000 0.208 275 L C 3.017 179.908 176.870 0.034 0.000 1.077 275 L CA 1.077 55.937 54.840 0.034 0.000 0.747 275 L CB -0.505 41.571 42.059 0.028 0.000 0.896 275 L HN 0.425 nan 8.230 nan 0.000 0.432 276 A N -0.074 122.772 122.820 0.043 0.000 2.076 276 A HA -0.197 4.139 4.320 0.027 0.000 0.220 276 A C 2.324 179.929 177.584 0.035 0.000 1.160 276 A CA 2.019 54.080 52.037 0.041 0.000 0.653 276 A CB -0.848 18.184 19.000 0.053 0.000 0.801 276 A HN 0.560 nan 8.150 nan 0.000 0.455 277 T N -2.437 112.138 114.554 0.036 0.000 3.067 277 T HA 0.137 4.503 4.350 0.027 0.000 0.261 277 T C 1.499 176.213 174.700 0.022 0.000 1.110 277 T CA 0.817 62.934 62.100 0.028 0.000 1.113 277 T CB -0.374 68.511 68.868 0.028 0.000 0.917 277 T HN 0.316 nan 8.240 nan 0.000 0.499 278 L N 0.795 122.031 121.223 0.022 0.000 2.552 278 L HA 0.265 4.621 4.340 0.027 0.000 0.227 278 L C 0.305 177.184 176.870 0.015 0.000 1.146 278 L CA 0.038 54.889 54.840 0.018 0.000 0.858 278 L CB 0.058 42.127 42.059 0.018 0.000 0.969 278 L HN 0.174 nan 8.230 nan 0.000 0.451 279 V N -0.853 119.071 119.914 0.016 0.000 2.540 279 V HA 0.233 4.369 4.120 0.027 0.000 0.302 279 V C 0.234 176.336 176.094 0.012 0.000 1.035 279 V CA -0.544 61.764 62.300 0.014 0.000 0.873 279 V CB 2.092 33.925 31.823 0.016 0.000 0.992 279 V HN -0.006 nan 8.190 nan 0.000 0.428 280 S N 3.063 118.768 115.700 0.008 0.000 2.562 280 S HA 0.589 5.075 4.470 0.027 0.000 0.281 280 S C 0.396 174.997 174.600 0.002 0.000 1.333 280 S CA 0.735 58.937 58.200 0.004 0.000 1.052 280 S CB 0.739 63.938 63.200 -0.001 0.000 0.884 280 S HN 1.662 nan 8.310 nan 0.000 0.506 281 G N 1.294 110.094 108.800 -0.000 0.000 2.617 281 G HA2 -0.060 3.916 3.960 0.027 0.000 0.686 281 G HA3 -0.060 3.916 3.960 0.027 0.000 0.686 281 G C -0.062 174.840 174.900 0.003 0.000 1.214 281 G CA -0.464 44.633 45.100 -0.005 0.000 0.796 281 G HN 0.593 nan 8.290 nan 0.000 0.654 282 V N 1.423 121.334 119.914 -0.004 0.000 2.635 282 V HA 0.384 4.520 4.120 0.027 0.000 0.233 282 V C 2.840 178.942 176.094 0.013 0.000 1.097 282 V CA 2.174 64.477 62.300 0.005 0.000 1.134 282 V CB -0.593 31.230 31.823 0.001 0.000 0.841 282 V HN 1.589 nan 8.190 nan 0.000 0.496 283 G N -0.747 108.050 108.800 -0.004 0.000 2.744 283 G HA2 -0.151 3.825 3.960 0.027 0.000 0.211 283 G HA3 -0.151 3.825 3.960 0.027 0.000 0.211 283 G C 0.809 175.769 174.900 0.100 0.000 1.143 283 G CA 0.846 45.965 45.100 0.033 0.000 0.788 283 G HN 0.514 nan 8.290 nan 0.000 0.534 284 D N -1.067 119.368 120.400 0.059 0.000 2.431 284 D HA 0.031 4.687 4.640 0.027 0.000 0.213 284 D C 2.089 178.420 176.300 0.052 0.000 1.130 284 D CA 0.108 54.157 54.000 0.083 0.000 0.834 284 D CB -0.149 40.686 40.800 0.058 0.000 0.985 284 D HN 0.250 nan 8.370 nan 0.000 0.504 285 C N -0.753 118.572 119.300 0.042 0.000 2.697 285 C HA 0.739 5.215 4.460 0.027 0.000 0.267 285 C C 1.246 176.256 174.990 0.033 0.000 1.278 285 C CA -0.752 58.286 59.018 0.033 0.000 1.708 285 C CB -1.428 26.329 27.740 0.029 0.000 1.860 285 C HN 0.237 nan 8.230 nan 0.000 0.589 286 A N 3.101 125.942 122.820 0.035 0.000 2.477 286 A HA 0.585 4.921 4.320 0.027 0.000 0.246 286 A C -1.870 175.727 177.584 0.021 0.000 1.078 286 A CA -0.505 51.549 52.037 0.029 0.000 0.770 286 A CB -0.055 18.961 19.000 0.026 0.000 1.011 286 A HN 0.591 nan 8.150 nan 0.000 0.494 287 P HA 0.497 nan 4.420 nan 0.000 0.285 287 P C -0.271 177.033 177.300 0.007 0.000 1.269 287 P CA -0.362 62.745 63.100 0.013 0.000 0.844 287 P CB 1.302 33.011 31.700 0.013 0.000 1.094 288 A N 1.519 124.342 122.820 0.004 0.000 2.425 288 A HA 0.400 4.736 4.320 0.027 0.000 0.242 288 A C 1.762 179.346 177.584 -0.001 0.000 1.077 288 A CA 0.311 52.349 52.037 0.001 0.000 0.781 288 A CB -0.595 18.405 19.000 0.000 0.000 1.020 288 A HN 0.605 nan 8.150 nan 0.000 0.494 289 A N 1.427 124.246 122.820 -0.003 0.000 1.971 289 A HA -0.028 4.308 4.320 0.027 0.000 0.222 289 A C 2.314 179.896 177.584 -0.004 0.000 1.182 289 A CA 2.841 54.876 52.037 -0.005 0.000 0.649 289 A CB -1.024 17.973 19.000 -0.005 0.000 0.818 289 A HN 1.755 nan 8.150 nan 0.000 0.458 290 A N -0.723 122.095 122.820 -0.003 0.000 1.929 290 A HA 0.298 4.634 4.320 0.027 0.000 0.216 290 A C 2.445 180.028 177.584 -0.001 0.000 1.176 290 A CA 1.695 53.730 52.037 -0.002 0.000 0.628 290 A CB -0.819 18.180 19.000 -0.002 0.000 0.816 290 A HN 1.083 nan 8.150 nan 0.000 0.444 291 A N -0.012 122.809 122.820 0.001 0.000 1.969 291 A HA -0.001 4.335 4.320 0.027 0.000 0.218 291 A C 2.036 179.622 177.584 0.003 0.000 1.169 291 A CA 1.315 53.354 52.037 0.003 0.000 0.635 291 A CB -0.555 18.449 19.000 0.006 0.000 0.810 291 A HN 0.485 nan 8.150 nan 0.000 0.445 292 I N 0.047 120.617 120.570 0.001 0.000 2.179 292 I HA -0.244 3.942 4.170 0.027 0.000 0.242 292 I C 1.926 178.042 176.117 -0.002 0.000 1.088 292 I CA 1.468 62.767 61.300 -0.001 0.000 1.357 292 I CB -0.479 37.516 38.000 -0.008 0.000 1.051 292 I HN 0.215 nan 8.210 nan 0.000 0.409 293 D N 1.267 121.665 120.400 -0.004 0.000 2.106 293 D HA -0.205 4.451 4.640 0.027 0.000 0.191 293 D C 2.274 178.572 176.300 -0.002 0.000 0.997 293 D CA 1.829 55.826 54.000 -0.005 0.000 0.834 293 D CB -0.379 40.418 40.800 -0.006 0.000 0.956 293 D HN 0.372 nan 8.370 nan 0.000 0.448 294 A N 0.836 123.655 122.820 -0.001 0.000 1.933 294 A HA -0.050 4.286 4.320 0.027 0.000 0.218 294 A C 2.283 179.869 177.584 0.003 0.000 1.175 294 A CA 2.302 54.340 52.037 0.001 0.000 0.628 294 A CB -0.618 18.383 19.000 0.002 0.000 0.814 294 A HN 0.256 nan 8.150 nan 0.000 0.444 295 A N -0.461 122.362 122.820 0.005 0.000 1.897 295 A HA 0.078 4.414 4.320 0.027 0.000 0.215 295 A C 2.137 179.726 177.584 0.008 0.000 1.181 295 A CA 1.252 53.294 52.037 0.009 0.000 0.620 295 A CB -0.508 18.500 19.000 0.012 0.000 0.821 295 A HN 0.447 nan 8.150 nan 0.000 0.443 296 L N -1.094 120.132 121.223 0.005 0.000 2.083 296 L HA -0.171 4.185 4.340 0.027 0.000 0.209 296 L C 2.872 179.743 176.870 0.001 0.000 1.083 296 L CA 1.318 56.160 54.840 0.004 0.000 0.752 296 L CB -0.397 41.661 42.059 -0.002 0.000 0.899 296 L HN 0.360 nan 8.230 nan 0.000 0.433 297 R N -0.201 120.299 120.500 -0.000 0.000 2.081 297 R HA -0.113 4.243 4.340 0.027 0.000 0.235 297 R C 2.130 178.430 176.300 0.001 0.000 1.131 297 R CA 1.318 57.417 56.100 -0.001 0.000 0.960 297 R CB -0.367 29.931 30.300 -0.002 0.000 0.856 297 R HN 0.319 nan 8.270 nan 0.000 0.436 298 A N 1.382 124.204 122.820 0.003 0.000 2.248 298 A HA -0.046 4.290 4.320 0.027 0.000 0.210 298 A C -0.171 177.417 177.584 0.007 0.000 1.174 298 A CA 0.089 52.129 52.037 0.005 0.000 0.750 298 A CB -0.492 18.512 19.000 0.006 0.000 0.780 298 A HN 0.456 nan 8.150 nan 0.000 0.478 299 N N 0.000 118.704 118.700 0.007 0.000 1.763 299 N HA 0.000 4.756 4.740 0.027 0.000 0.220 299 N CA 0.000 53.056 53.050 0.010 0.000 0.885 299 N CB 0.000 38.492 38.487 0.008 0.000 1.341 299 N HN 0.000 nan 8.380 nan 0.000 0.667