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 2vx2_1_I DATA FIRST_RESID 46 DATA SEQUENCE RPTSARQLDG IRNIVLSNPK KRNTLSLAML KSLQSDILHD ADSNDLKVII DATA SEQUENCE ISAEGPVFSS GHDLKELTEE QGRDYHAEVF QTCSKVMMHI RNHPVPVIAM DATA SEQUENCE VNGLATAAGC QLVASCDIAV ASDKSSFATP GVNVGLFCST PGVALARAVP DATA SEQUENCE RKVALEMLFT GEPISAQEAL LHGLLSKVVP EAELQEETMR IARKIASLSR DATA SEQUENCE PVVSLGKATF YKQLPQDLGT AYYLTSQAMV DNLALRDGQE GITAFLQKRK DATA SEQUENCE PVWS 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 46 R HA 0.000 nan 4.340 nan 0.000 0.208 46 R C 0.000 176.285 176.300 -0.025 0.000 0.893 46 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 46 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 47 P HA 0.093 nan 4.420 nan 0.000 0.233 47 P C 0.019 177.293 177.300 -0.043 0.000 1.167 47 P CA 1.996 65.077 63.100 -0.032 0.000 0.770 47 P CB 0.109 31.792 31.700 -0.027 0.000 0.837 48 T N -2.772 111.759 114.554 -0.039 0.000 2.916 48 T HA 0.632 4.982 4.350 0.000 0.000 0.292 48 T C -0.499 174.179 174.700 -0.036 0.000 1.055 48 T CA -0.756 61.317 62.100 -0.044 0.000 1.009 48 T CB 1.959 70.802 68.868 -0.041 0.000 1.118 48 T HN 0.031 nan 8.240 nan 0.000 0.497 49 S N -0.196 115.483 115.700 -0.035 0.000 2.557 49 S HA 0.764 5.234 4.470 0.000 0.000 0.291 49 S C -0.704 173.881 174.600 -0.024 0.000 1.116 49 S CA -1.061 57.121 58.200 -0.030 0.000 0.992 49 S CB 1.480 64.664 63.200 -0.026 0.000 1.028 49 S HN 1.361 nan 8.310 nan 0.000 0.484 50 A N 2.785 125.590 122.820 -0.025 0.000 2.328 50 A HA 0.698 5.018 4.320 0.000 0.000 0.318 50 A C 0.468 178.047 177.584 -0.008 0.000 1.347 50 A CA -0.913 51.116 52.037 -0.014 0.000 0.842 50 A CB 0.468 19.459 19.000 -0.014 0.000 1.148 50 A HN 1.204 nan 8.150 nan 0.000 0.499 51 R N 1.777 122.278 120.500 0.001 0.000 2.531 51 R HA 0.763 5.103 4.340 0.000 0.000 0.260 51 R C -0.145 176.167 176.300 0.020 0.000 1.144 51 R CA -0.278 55.827 56.100 0.008 0.000 1.171 51 R CB 0.118 30.422 30.300 0.007 0.000 1.199 51 R HN 0.892 nan 8.270 nan 0.000 0.594 52 Q N -0.722 119.093 119.800 0.024 0.000 3.660 52 Q HA 0.428 4.768 4.340 0.000 0.000 0.194 52 Q C -1.455 174.562 176.000 0.027 0.000 0.872 52 Q CA 0.068 55.890 55.803 0.031 0.000 0.756 52 Q CB 1.218 29.983 28.738 0.046 0.000 1.443 52 Q HN 0.891 nan 8.270 nan 0.000 0.460 53 L N 1.839 123.075 121.223 0.023 0.000 2.358 53 L HA 0.577 4.918 4.340 0.000 0.000 0.274 53 L C 0.170 177.054 176.870 0.023 0.000 1.136 53 L CA 0.253 55.105 54.840 0.021 0.000 0.970 53 L CB -0.074 41.995 42.059 0.018 0.000 1.314 53 L HN 0.711 nan 8.230 nan 0.000 0.427 54 D N 2.546 122.961 120.400 0.025 0.000 2.823 54 D HA -0.087 4.553 4.640 0.000 0.000 0.248 54 D C 1.219 177.536 176.300 0.029 0.000 1.076 54 D CA 1.943 55.960 54.000 0.027 0.000 0.760 54 D CB -1.285 39.530 40.800 0.026 0.000 1.065 54 D HN 1.860 nan 8.370 nan 0.000 0.432 55 G N -0.495 108.324 108.800 0.030 0.000 2.189 55 G HA2 -0.338 3.623 3.960 0.000 0.000 0.267 55 G HA3 -0.338 3.623 3.960 0.000 0.000 0.267 55 G C 0.447 175.363 174.900 0.027 0.000 0.975 55 G CA 0.489 45.607 45.100 0.030 0.000 0.644 55 G HN 0.573 nan 8.290 nan 0.000 0.537 56 I N 0.826 121.411 120.570 0.025 0.000 2.330 56 I HA 0.364 4.534 4.170 0.000 0.000 0.289 56 I C 0.680 176.810 176.117 0.022 0.000 1.001 56 I CA -0.765 60.547 61.300 0.020 0.000 1.193 56 I CB 1.437 39.447 38.000 0.017 0.000 1.345 56 I HN 0.104 nan 8.210 nan 0.000 0.461 57 R N 5.587 126.100 120.500 0.020 0.000 2.229 57 R HA 0.272 4.612 4.340 0.000 0.000 0.328 57 R C -0.640 175.668 176.300 0.013 0.000 1.009 57 R CA -0.485 55.629 56.100 0.023 0.000 0.864 57 R CB 0.679 30.998 30.300 0.031 0.000 1.085 57 R HN 0.532 nan 8.270 nan 0.000 0.453 58 N N 5.621 124.330 118.700 0.015 0.000 2.457 58 N HA 0.245 4.985 4.740 0.000 0.000 0.250 58 N C -0.970 174.545 175.510 0.009 0.000 0.982 58 N CA -0.341 52.717 53.050 0.014 0.000 0.941 58 N CB 0.977 39.473 38.487 0.015 0.000 1.120 58 N HN 0.572 nan 8.380 nan 0.000 0.505 59 I N 3.292 123.867 120.570 0.008 0.000 2.337 59 I HA 0.229 4.399 4.170 0.000 0.000 0.285 59 I C -0.142 175.969 176.117 -0.009 0.000 1.041 59 I CA -0.848 60.450 61.300 -0.002 0.000 1.199 59 I CB 1.280 39.279 38.000 -0.002 0.000 1.370 59 I HN -0.027 nan 8.210 nan 0.000 0.470 60 V N 7.154 127.055 119.914 -0.021 0.000 2.383 60 V HA 0.254 4.374 4.120 0.000 0.000 0.275 60 V C 0.511 176.560 176.094 -0.075 0.000 1.036 60 V CA -0.652 61.624 62.300 -0.039 0.000 0.889 60 V CB 1.417 33.225 31.823 -0.025 0.000 0.985 60 V HN 0.499 nan 8.190 nan 0.000 0.459 61 L N 4.570 125.711 121.223 -0.137 0.000 2.530 61 L HA 0.187 4.527 4.340 0.000 0.000 0.273 61 L C 0.540 177.333 176.870 -0.128 0.000 1.141 61 L CA 0.462 55.200 54.840 -0.170 0.000 0.905 61 L CB 0.046 41.919 42.059 -0.311 0.000 1.202 61 L HN 0.631 nan 8.230 nan 0.000 0.473 62 S N 2.925 118.572 115.700 -0.089 0.000 2.143 62 S HA 0.184 4.654 4.470 0.000 0.000 0.188 62 S C 0.089 174.656 174.600 -0.055 0.000 1.431 62 S CA -0.452 57.710 58.200 -0.064 0.000 1.253 62 S CB -0.203 62.969 63.200 -0.047 0.000 1.137 62 S HN 0.630 nan 8.310 nan 0.000 0.457 63 N N 1.976 120.638 118.700 -0.064 0.000 2.664 63 N HA 0.304 5.044 4.740 0.000 0.000 0.287 63 N C -2.487 172.993 175.510 -0.050 0.000 1.869 63 N CA -1.788 51.233 53.050 -0.049 0.000 0.832 63 N CB 0.861 39.321 38.487 -0.045 0.000 1.293 63 N HN 0.063 nan 8.380 nan 0.000 0.498 64 P HA -0.033 nan 4.420 nan 0.000 0.223 64 P C 1.173 178.454 177.300 -0.031 0.000 1.151 64 P CA 1.104 64.179 63.100 -0.043 0.000 0.787 64 P CB 0.146 31.824 31.700 -0.036 0.000 0.788 65 K N 0.026 120.411 120.400 -0.026 0.000 2.515 65 K HA 0.062 4.382 4.320 0.000 0.000 0.196 65 K C 1.661 178.250 176.600 -0.019 0.000 1.038 65 K CA 1.749 58.024 56.287 -0.020 0.000 0.967 65 K CB -1.374 31.116 32.500 -0.017 0.000 0.780 65 K HN 0.394 nan 8.250 nan 0.000 0.483 66 K N -0.026 120.360 120.400 -0.024 0.000 3.123 66 K HA 0.392 4.713 4.320 0.000 0.000 0.209 66 K C 0.610 177.193 176.600 -0.028 0.000 1.132 66 K CA 0.129 56.404 56.287 -0.021 0.000 0.992 66 K CB -0.793 31.697 32.500 -0.016 0.000 0.773 66 K HN 0.381 nan 8.250 nan 0.000 0.458 67 R N 1.434 121.915 120.500 -0.032 0.000 3.610 67 R HA -0.176 4.164 4.340 0.000 0.000 0.274 67 R C 0.150 176.414 176.300 -0.061 0.000 1.123 67 R CA 0.695 56.772 56.100 -0.039 0.000 0.747 67 R CB -3.159 27.124 30.300 -0.028 0.000 1.149 67 R HN 1.038 nan 8.270 nan 0.000 0.471 68 N N -1.576 117.079 118.700 -0.075 0.000 2.727 68 N HA -0.173 4.567 4.740 0.000 0.000 0.249 68 N C 0.251 175.700 175.510 -0.101 0.000 1.048 68 N CA 1.806 54.790 53.050 -0.110 0.000 0.714 68 N CB -1.455 36.922 38.487 -0.182 0.000 0.959 68 N HN 1.022 nan 8.380 nan 0.000 0.544 69 T N -2.038 112.478 114.554 -0.063 0.000 2.932 69 T HA 0.263 4.613 4.350 0.000 0.000 0.312 69 T C 1.138 175.808 174.700 -0.050 0.000 1.071 69 T CA -0.441 61.630 62.100 -0.049 0.000 1.128 69 T CB 0.978 69.837 68.868 -0.015 0.000 0.984 69 T HN 0.256 nan 8.240 nan 0.000 0.549 70 L N 3.384 124.573 121.223 -0.056 0.000 2.423 70 L HA 0.218 4.558 4.340 0.000 0.000 0.249 70 L C 1.261 178.177 176.870 0.076 0.000 1.276 70 L CA -0.698 54.123 54.840 -0.031 0.000 1.199 70 L CB -0.740 41.242 42.059 -0.129 0.000 1.407 70 L HN 0.898 nan 8.230 nan 0.000 0.410 71 S N -0.072 115.648 115.700 0.032 0.000 2.600 71 S HA 0.104 4.574 4.470 0.000 0.000 0.265 71 S C 1.074 175.674 174.600 -0.001 0.000 1.325 71 S CA -0.722 57.494 58.200 0.027 0.000 1.002 71 S CB 1.472 64.687 63.200 0.025 0.000 0.921 71 S HN 0.416 nan 8.310 nan 0.000 0.554 72 L N 1.703 122.904 121.223 -0.038 0.000 2.043 72 L HA -0.040 4.300 4.340 0.000 0.000 0.212 72 L C 2.640 179.500 176.870 -0.017 0.000 1.075 72 L CA 2.498 57.296 54.840 -0.069 0.000 0.752 72 L CB -1.486 40.509 42.059 -0.106 0.000 0.891 72 L HN 0.950 nan 8.230 nan 0.000 0.432 73 A N -0.965 121.862 122.820 0.012 0.000 1.877 73 A HA -0.284 4.036 4.320 0.000 0.000 0.216 73 A C 2.336 179.919 177.584 -0.002 0.000 1.186 73 A CA 2.275 54.319 52.037 0.011 0.000 0.620 73 A CB -0.729 18.282 19.000 0.018 0.000 0.822 73 A HN 0.565 nan 8.150 nan 0.000 0.443 74 M N -0.146 119.450 119.600 -0.007 0.000 2.080 74 M HA -0.083 4.397 4.480 0.000 0.000 0.260 74 M C 1.849 178.139 176.300 -0.017 0.000 1.068 74 M CA 1.727 57.016 55.300 -0.019 0.000 1.109 74 M CB -0.627 31.955 32.600 -0.029 0.000 1.342 74 M HN 0.344 nan 8.290 nan 0.000 0.405 75 L N -0.534 120.683 121.223 -0.010 0.000 2.046 75 L HA -0.218 4.122 4.340 0.000 0.000 0.208 75 L C 2.395 179.264 176.870 -0.002 0.000 1.077 75 L CA 1.476 56.312 54.840 -0.006 0.000 0.747 75 L CB -0.769 41.289 42.059 -0.002 0.000 0.896 75 L HN 0.275 nan 8.230 nan 0.000 0.432 76 K N -0.737 119.661 120.400 -0.004 0.000 2.057 76 K HA -0.160 4.160 4.320 0.000 0.000 0.207 76 K C 2.448 179.057 176.600 0.014 0.000 1.049 76 K CA 1.556 57.847 56.287 0.007 0.000 0.931 76 K CB -0.223 32.281 32.500 0.006 0.000 0.714 76 K HN 0.099 nan 8.250 nan 0.000 0.440 77 S N 0.914 116.617 115.700 0.005 0.000 2.368 77 S HA -0.090 4.380 4.470 0.000 0.000 0.224 77 S C 1.857 176.459 174.600 0.004 0.000 1.029 77 S CA 0.740 58.941 58.200 0.001 0.000 0.988 77 S CB -0.145 63.049 63.200 -0.011 0.000 0.838 77 S HN 0.220 nan 8.310 nan 0.000 0.462 78 L N 1.995 123.219 121.223 0.002 0.000 2.046 78 L HA -0.003 4.337 4.340 0.000 0.000 0.208 78 L C 2.410 179.303 176.870 0.038 0.000 1.077 78 L CA 2.227 57.071 54.840 0.007 0.000 0.747 78 L CB -1.063 40.992 42.059 -0.006 0.000 0.896 78 L HN 0.428 nan 8.230 nan 0.000 0.432 79 Q N -1.410 118.420 119.800 0.050 0.000 2.124 79 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 79 Q C 2.361 178.431 176.000 0.118 0.000 0.977 79 Q CA 1.810 57.672 55.803 0.098 0.000 0.850 79 Q CB -0.147 28.639 28.738 0.080 0.000 0.901 79 Q HN 0.613 nan 8.270 nan 0.000 0.429 80 S N 0.093 115.841 115.700 0.080 0.000 2.355 80 S HA -0.156 4.314 4.470 0.000 0.000 0.222 80 S C 1.321 175.977 174.600 0.093 0.000 1.031 80 S CA 1.533 59.782 58.200 0.081 0.000 0.993 80 S CB -0.304 62.923 63.200 0.045 0.000 0.859 80 S HN 0.473 nan 8.310 nan 0.000 0.453 81 D N 1.103 121.539 120.400 0.059 0.000 2.144 81 D HA -0.016 4.624 4.640 0.000 0.000 0.199 81 D C 1.859 178.221 176.300 0.103 0.000 0.984 81 D CA 0.982 55.016 54.000 0.056 0.000 0.834 81 D CB -0.332 40.478 40.800 0.015 0.000 0.955 81 D HN 0.466 nan 8.370 nan 0.000 0.465 82 I N 0.366 120.996 120.570 0.100 0.000 2.252 82 I HA -0.194 3.976 4.170 0.000 0.000 0.245 82 I C 2.251 178.512 176.117 0.239 0.000 1.102 82 I CA 0.713 62.081 61.300 0.112 0.000 1.385 82 I CB -0.040 38.022 38.000 0.103 0.000 1.064 82 I HN -0.051 nan 8.210 nan 0.000 0.414 83 L N -0.617 120.726 121.223 0.199 0.000 2.313 83 L HA -0.064 4.276 4.340 0.000 0.000 0.214 83 L C 1.081 178.023 176.870 0.121 0.000 1.119 83 L CA -0.003 54.920 54.840 0.139 0.000 0.809 83 L CB -0.707 41.404 42.059 0.087 0.000 0.933 83 L HN 0.250 nan 8.230 nan 0.000 0.449 84 H N 1.815 120.923 119.070 0.064 0.000 3.094 84 H HA 0.062 4.618 4.556 0.000 0.000 0.320 84 H C 0.847 176.199 175.328 0.041 0.000 1.000 84 H CA 0.457 56.530 56.048 0.042 0.000 1.413 84 H CB 0.145 29.930 29.762 0.038 0.000 1.405 84 H HN 0.353 nan 8.280 nan 0.000 0.586 85 D N 2.459 122.520 120.400 -0.566 0.000 2.764 85 D HA -0.214 4.426 4.640 0.000 0.000 0.223 85 D C 1.310 177.524 176.300 -0.143 0.000 1.207 85 D CA 1.111 54.889 54.000 -0.370 0.000 0.614 85 D CB -1.814 38.716 40.800 -0.449 0.000 1.007 85 D HN 0.958 nan 8.370 nan 0.000 0.407 86 A N -0.616 122.145 122.820 -0.098 0.000 2.067 86 A HA 0.071 4.391 4.320 0.000 0.000 0.219 86 A C 1.807 179.323 177.584 -0.114 0.000 1.158 86 A CA 1.645 53.636 52.037 -0.076 0.000 0.661 86 A CB 0.259 19.131 19.000 -0.214 0.000 0.801 86 A HN 0.635 nan 8.150 nan 0.000 0.452 87 D N -0.240 120.094 120.400 -0.110 0.000 2.342 87 D HA 0.103 4.743 4.640 0.000 0.000 0.221 87 D C 0.265 176.532 176.300 -0.056 0.000 1.101 87 D CA 0.181 54.129 54.000 -0.087 0.000 0.837 87 D CB 0.187 40.934 40.800 -0.088 0.000 0.938 87 D HN 0.265 nan 8.370 nan 0.000 0.508 88 S N 0.865 116.535 115.700 -0.049 0.000 2.549 88 S HA 0.033 4.503 4.470 0.000 0.000 0.279 88 S C 1.357 175.950 174.600 -0.012 0.000 1.321 88 S CA -0.495 57.686 58.200 -0.032 0.000 1.054 88 S CB 0.708 63.888 63.200 -0.033 0.000 0.899 88 S HN 0.002 nan 8.310 nan 0.000 0.497 89 N N 3.815 122.512 118.700 -0.006 0.000 2.309 89 N HA -0.047 4.693 4.740 0.000 0.000 0.182 89 N C 1.731 177.249 175.510 0.013 0.000 1.018 89 N CA 1.432 54.484 53.050 0.004 0.000 0.876 89 N CB -1.007 37.485 38.487 0.009 0.000 0.972 89 N HN 0.859 nan 8.380 nan 0.000 0.434 90 D N 0.983 121.392 120.400 0.015 0.000 2.117 90 D HA -0.085 4.555 4.640 0.000 0.000 0.197 90 D C 0.870 177.186 176.300 0.027 0.000 0.987 90 D CA 0.555 54.569 54.000 0.023 0.000 0.829 90 D CB -0.328 40.486 40.800 0.023 0.000 0.961 90 D HN 0.070 nan 8.370 nan 0.000 0.460 91 L N 0.304 121.544 121.223 0.028 0.000 2.418 91 L HA 0.509 4.849 4.340 0.000 0.000 0.274 91 L C 1.631 178.522 176.870 0.035 0.000 1.135 91 L CA 0.761 55.625 54.840 0.040 0.000 0.870 91 L CB 0.802 42.897 42.059 0.061 0.000 1.154 91 L HN 0.206 nan 8.230 nan 0.000 0.462 92 K N 4.002 124.419 120.400 0.028 0.000 2.387 92 K HA 0.554 4.874 4.320 0.000 0.000 0.197 92 K C 0.148 176.756 176.600 0.012 0.000 1.127 92 K CA 0.942 57.237 56.287 0.013 0.000 0.950 92 K CB 0.273 32.776 32.500 0.006 0.000 1.017 92 K HN 0.496 nan 8.250 nan 0.000 0.519 93 V N 0.302 120.223 119.914 0.012 0.000 3.204 93 V HA 0.625 4.745 4.120 0.000 0.000 0.298 93 V C -1.948 174.137 176.094 -0.016 0.000 1.328 93 V CA -0.953 61.345 62.300 -0.003 0.000 1.035 93 V CB 2.086 33.905 31.823 -0.007 0.000 1.095 93 V HN 0.354 nan 8.190 nan 0.000 0.442 94 I N 5.286 125.828 120.570 -0.046 0.000 2.465 94 I HA 0.541 4.711 4.170 0.000 0.000 0.291 94 I C -0.792 175.308 176.117 -0.029 0.000 1.014 94 I CA -0.587 60.679 61.300 -0.056 0.000 1.093 94 I CB 2.015 39.932 38.000 -0.139 0.000 1.267 94 I HN 0.406 nan 8.210 nan 0.000 0.431 95 I N 6.869 127.436 120.570 -0.005 0.000 2.354 95 I HA 0.395 4.565 4.170 0.000 0.000 0.286 95 I C -0.366 175.773 176.117 0.036 0.000 1.007 95 I CA -0.446 60.865 61.300 0.018 0.000 1.167 95 I CB 1.485 39.499 38.000 0.024 0.000 1.320 95 I HN 0.368 nan 8.210 nan 0.000 0.458 96 I N 6.488 127.098 120.570 0.066 0.000 2.297 96 I HA 0.211 4.381 4.170 0.000 0.000 0.291 96 I C 0.477 176.716 176.117 0.204 0.000 1.033 96 I CA 0.198 61.561 61.300 0.105 0.000 1.253 96 I CB 0.902 38.978 38.000 0.126 0.000 1.396 96 I HN 0.645 nan 8.210 nan 0.000 0.476 97 S N 5.173 120.959 115.700 0.144 0.000 2.806 97 S HA 0.948 5.418 4.470 0.000 0.000 0.315 97 S C -0.554 174.066 174.600 0.034 0.000 1.127 97 S CA -0.838 57.484 58.200 0.202 0.000 0.918 97 S CB 2.282 65.553 63.200 0.118 0.000 1.240 97 S HN 0.616 nan 8.310 nan 0.000 0.552 98 A N -0.166 122.676 122.820 0.037 0.000 2.454 98 A HA 0.763 5.083 4.320 0.000 0.000 0.302 98 A C -0.991 176.569 177.584 -0.040 0.000 1.079 98 A CA -0.726 51.236 52.037 -0.126 0.000 0.731 98 A CB 1.243 20.074 19.000 -0.283 0.000 1.299 98 A HN 0.818 nan 8.150 nan 0.000 0.413 99 E N 0.134 120.293 120.200 -0.069 0.000 2.197 99 E HA 0.527 4.877 4.350 0.000 0.000 0.281 99 E C 0.392 176.969 176.600 -0.038 0.000 0.995 99 E CA 0.780 57.157 56.400 -0.039 0.000 0.808 99 E CB 1.420 31.095 29.700 -0.041 0.000 1.093 99 E HN 1.579 nan 8.360 nan 0.000 0.394 100 G N 3.827 112.617 108.800 -0.018 0.000 2.566 100 G HA2 -0.163 3.797 3.960 0.000 0.000 0.599 100 G HA3 -0.163 3.797 3.960 0.000 0.000 0.599 100 G C -2.166 172.732 174.900 -0.003 0.000 1.292 100 G CA -0.555 44.536 45.100 -0.015 0.000 0.922 100 G HN 0.534 nan 8.290 nan 0.000 0.514 101 P HA 0.456 nan 4.420 nan 0.000 0.255 101 P C 0.608 177.905 177.300 -0.007 0.000 1.248 101 P CA 1.471 64.568 63.100 -0.005 0.000 0.807 101 P CB 0.079 31.772 31.700 -0.011 0.000 1.150 102 V N 0.063 119.973 119.914 -0.007 0.000 2.357 102 V HA 0.305 4.425 4.120 0.000 0.000 0.284 102 V C 0.924 177.029 176.094 0.018 0.000 1.018 102 V CA -0.937 61.362 62.300 -0.002 0.000 0.841 102 V CB 0.662 32.473 31.823 -0.021 0.000 0.991 102 V HN -0.151 nan 8.190 nan 0.000 0.437 103 F N 3.734 123.635 119.950 -0.081 0.000 2.069 103 F HA 0.160 4.687 4.527 0.000 0.000 0.298 103 F C 1.190 176.959 175.800 -0.051 0.000 1.113 103 F CA 1.951 59.913 58.000 -0.063 0.000 1.214 103 F CB 0.353 39.309 39.000 -0.074 0.000 0.978 103 F HN 0.640 nan 8.300 nan 0.000 0.474 104 S N -1.646 114.073 115.700 0.032 0.000 2.579 104 S HA 0.268 4.738 4.470 0.000 0.000 0.290 104 S C 0.191 174.791 174.600 0.000 0.000 1.123 104 S CA -0.206 57.956 58.200 -0.063 0.000 0.894 104 S CB 0.733 63.858 63.200 -0.125 0.000 1.095 104 S HN 0.336 nan 8.310 nan 0.000 0.450 105 S N 2.602 118.283 115.700 -0.032 0.000 2.593 105 S HA 0.551 5.021 4.470 0.000 0.000 0.217 105 S C 1.314 175.894 174.600 -0.033 0.000 0.966 105 S CA 0.777 58.963 58.200 -0.023 0.000 0.914 105 S CB -0.536 62.652 63.200 -0.021 0.000 0.776 105 S HN 2.189 nan 8.310 nan 0.000 0.523 106 G N 1.280 110.038 108.800 -0.070 0.000 2.482 106 G HA2 -0.134 3.826 3.960 0.000 0.000 0.214 106 G HA3 -0.134 3.826 3.960 0.000 0.000 0.214 106 G C -0.717 174.086 174.900 -0.161 0.000 1.271 106 G CA -0.474 44.532 45.100 -0.157 0.000 0.944 106 G HN 0.508 nan 8.290 nan 0.000 0.568 107 H N 0.954 120.029 119.070 0.008 0.000 2.679 107 H HA 0.362 4.918 4.556 0.000 0.000 0.369 107 H C -0.013 175.300 175.328 -0.026 0.000 1.178 107 H CA 0.387 56.417 56.048 -0.029 0.000 1.419 107 H CB 0.913 30.641 29.762 -0.056 0.000 1.458 107 H HN 0.493 nan 8.280 nan 0.000 0.605 108 D N 2.219 122.686 120.400 0.112 0.000 2.359 108 D HA 0.005 4.645 4.640 0.000 0.000 0.250 108 D C 1.183 177.513 176.300 0.049 0.000 1.264 108 D CA -0.063 53.972 54.000 0.058 0.000 0.911 108 D CB 0.193 41.021 40.800 0.046 0.000 1.056 108 D HN 0.406 nan 8.370 nan 0.000 0.499 109 L N 3.262 124.513 121.223 0.047 0.000 2.275 109 L HA -0.181 4.159 4.340 0.000 0.000 0.215 109 L C 2.775 179.664 176.870 0.032 0.000 1.119 109 L CA 1.148 56.009 54.840 0.036 0.000 0.790 109 L CB -0.665 41.416 42.059 0.037 0.000 0.919 109 L HN 0.415 nan 8.230 nan 0.000 0.443 110 K N 0.785 121.208 120.400 0.037 0.000 2.113 110 K HA -0.233 4.087 4.320 0.000 0.000 0.208 110 K C 1.767 178.408 176.600 0.068 0.000 1.047 110 K CA 1.987 58.299 56.287 0.042 0.000 0.928 110 K CB -0.831 31.689 32.500 0.034 0.000 0.716 110 K HN 0.524 nan 8.250 nan 0.000 0.446 111 E N -0.468 119.787 120.200 0.093 0.000 2.427 111 E HA 0.117 4.467 4.350 0.000 0.000 0.196 111 E C 0.898 177.632 176.600 0.223 0.000 1.028 111 E CA 0.333 56.854 56.400 0.201 0.000 0.864 111 E CB 0.072 29.908 29.700 0.227 0.000 0.813 111 E HN 0.512 nan 8.360 nan 0.000 0.514 112 L N 1.333 122.589 121.223 0.055 0.000 2.965 112 L HA 0.160 4.500 4.340 0.000 0.000 0.254 112 L C 0.647 177.438 176.870 -0.131 0.000 1.220 112 L CA -0.254 54.478 54.840 -0.180 0.000 1.023 112 L CB -0.033 41.903 42.059 -0.204 0.000 1.355 112 L HN 0.039 nan 8.230 nan 0.000 0.545 113 T N -4.684 109.948 114.554 0.130 0.000 2.874 113 T HA 0.362 4.712 4.350 0.000 0.000 0.281 113 T C 1.445 176.309 174.700 0.273 0.000 0.994 113 T CA 0.181 62.365 62.100 0.140 0.000 1.015 113 T CB 1.747 70.671 68.868 0.092 0.000 1.028 113 T HN 0.239 nan 8.240 nan 0.000 0.523 114 E N 0.490 120.798 120.200 0.181 0.000 2.070 114 E HA -0.143 4.207 4.350 0.000 0.000 0.197 114 E C 2.372 179.029 176.600 0.096 0.000 1.004 114 E CA 2.429 58.923 56.400 0.158 0.000 0.805 114 E CB -1.888 27.867 29.700 0.092 0.000 0.744 114 E HN 1.013 nan 8.360 nan 0.000 0.451 115 E N 0.550 120.791 120.200 0.068 0.000 2.265 115 E HA -0.231 4.119 4.350 0.000 0.000 0.196 115 E C 2.078 178.673 176.600 -0.008 0.000 0.996 115 E CA 1.355 57.767 56.400 0.021 0.000 0.832 115 E CB -0.514 29.193 29.700 0.011 0.000 0.756 115 E HN 0.606 nan 8.360 nan 0.000 0.491 116 Q N -1.059 118.761 119.800 0.033 0.000 2.172 116 Q HA 0.197 4.537 4.340 0.000 0.000 0.200 116 Q C 1.280 177.206 176.000 -0.125 0.000 0.964 116 Q CA 0.940 56.728 55.803 -0.024 0.000 0.855 116 Q CB 0.110 28.943 28.738 0.158 0.000 0.918 116 Q HN 0.822 nan 8.270 nan 0.000 0.444 117 G N 1.277 109.950 108.800 -0.211 0.000 2.721 117 G HA2 -0.268 3.692 3.960 0.000 0.000 0.686 117 G HA3 -0.268 3.692 3.960 0.000 0.000 0.686 117 G C 0.337 174.838 174.900 -0.665 0.000 1.236 117 G CA -0.026 44.897 45.100 -0.296 0.000 0.786 117 G HN 0.349 nan 8.290 nan 0.000 0.616 118 R N 0.217 120.481 120.500 -0.393 0.000 2.189 118 R HA -0.009 4.331 4.340 0.000 0.000 0.218 118 R C 1.311 177.552 176.300 -0.099 0.000 1.074 118 R CA 1.704 57.655 56.100 -0.248 0.000 0.991 118 R CB -0.108 30.197 30.300 0.008 0.000 0.883 118 R HN 0.473 nan 8.270 nan 0.000 0.457 119 D N 0.720 121.075 120.400 -0.075 0.000 2.117 119 D HA -0.191 4.450 4.640 0.000 0.000 0.197 119 D C 1.587 177.904 176.300 0.028 0.000 0.987 119 D CA 1.213 55.210 54.000 -0.005 0.000 0.829 119 D CB -0.328 40.475 40.800 0.006 0.000 0.961 119 D HN 0.261 nan 8.370 nan 0.000 0.460 120 Y N 1.200 121.422 120.300 -0.130 0.000 2.263 120 Y HA -0.156 4.394 4.550 0.000 0.000 0.292 120 Y C 2.282 178.163 175.900 -0.032 0.000 1.130 120 Y CA 1.581 59.628 58.100 -0.089 0.000 1.179 120 Y CB -0.394 38.009 38.460 -0.095 0.000 0.998 120 Y HN 0.179 nan 8.280 nan 0.000 0.532 121 H N -1.272 117.792 119.070 -0.010 0.000 2.319 121 H HA -0.158 4.398 4.556 0.000 0.000 0.299 121 H C 2.320 177.601 175.328 -0.079 0.000 1.092 121 H CA 0.714 56.705 56.048 -0.096 0.000 1.302 121 H CB -0.179 29.665 29.762 0.136 0.000 1.373 121 H HN 0.431 nan 8.280 nan 0.000 0.497 122 A N 1.058 123.976 122.820 0.163 0.000 1.940 122 A HA -0.248 4.072 4.320 0.000 0.000 0.219 122 A C 2.201 179.786 177.584 0.001 0.000 1.176 122 A CA 1.845 53.965 52.037 0.139 0.000 0.631 122 A CB -0.469 18.585 19.000 0.090 0.000 0.814 122 A HN 0.547 nan 8.150 nan 0.000 0.446 123 E N -0.268 119.864 120.200 -0.115 0.000 2.051 123 E HA -0.139 4.211 4.350 0.000 0.000 0.192 123 E C 1.892 178.328 176.600 -0.273 0.000 0.991 123 E CA 1.447 57.740 56.400 -0.178 0.000 0.799 123 E CB -0.153 29.421 29.700 -0.210 0.000 0.748 123 E HN 0.314 nan 8.360 nan 0.000 0.449 124 V N 0.502 120.121 119.914 -0.491 0.000 2.287 124 V HA -0.265 3.855 4.120 0.000 0.000 0.248 124 V C 2.043 177.843 176.094 -0.490 0.000 1.053 124 V CA 1.919 63.856 62.300 -0.606 0.000 1.027 124 V CB -0.588 30.666 31.823 -0.948 0.000 0.646 124 V HN 0.288 nan 8.190 nan 0.000 0.447 125 F N 0.058 119.878 119.950 -0.217 0.000 2.187 125 F HA -0.074 4.453 4.527 0.000 0.000 0.295 125 F C 2.589 178.352 175.800 -0.062 0.000 1.091 125 F CA 1.119 59.041 58.000 -0.130 0.000 1.308 125 F CB -0.849 38.093 39.000 -0.097 0.000 1.030 125 F HN 0.120 nan 8.300 nan 0.000 0.487 126 Q N -0.402 119.461 119.800 0.104 0.000 2.170 126 Q HA -0.135 4.205 4.340 0.000 0.000 0.203 126 Q C 2.060 178.054 176.000 -0.009 0.000 0.976 126 Q CA 1.927 57.753 55.803 0.040 0.000 0.858 126 Q CB -0.493 28.256 28.738 0.018 0.000 0.907 126 Q HN 0.359 nan 8.270 nan 0.000 0.433 127 T N 0.173 114.702 114.554 -0.042 0.000 2.737 127 T HA -0.178 4.172 4.350 0.000 0.000 0.265 127 T C 1.957 176.637 174.700 -0.034 0.000 1.038 127 T CA 1.058 63.123 62.100 -0.060 0.000 1.144 127 T CB -0.571 68.247 68.868 -0.082 0.000 0.866 127 T HN 0.421 nan 8.240 nan 0.000 0.434 128 C N 1.567 120.879 119.300 0.020 0.000 2.413 128 C HA -0.115 4.345 4.460 0.000 0.000 0.276 128 C C 3.107 178.127 174.990 0.051 0.000 1.248 128 C CA 1.432 60.500 59.018 0.083 0.000 1.742 128 C CB -1.384 26.502 27.740 0.243 0.000 2.017 128 C HN 0.532 nan 8.230 nan 0.000 0.481 129 S N 0.111 115.841 115.700 0.051 0.000 2.368 129 S HA -0.159 4.311 4.470 0.000 0.000 0.225 129 S C 2.070 176.646 174.600 -0.041 0.000 1.030 129 S CA 1.666 59.880 58.200 0.022 0.000 0.999 129 S CB -0.251 62.968 63.200 0.032 0.000 0.844 129 S HN 0.742 nan 8.310 nan 0.000 0.459 130 K N 0.881 121.225 120.400 -0.094 0.000 2.057 130 K HA 0.006 4.326 4.320 0.000 0.000 0.207 130 K C 2.236 178.625 176.600 -0.351 0.000 1.049 130 K CA 1.073 57.218 56.287 -0.237 0.000 0.931 130 K CB -1.116 31.222 32.500 -0.270 0.000 0.714 130 K HN 0.376 nan 8.250 nan 0.000 0.440 131 V N 1.041 120.837 119.914 -0.197 0.000 2.343 131 V HA -0.236 3.884 4.120 0.000 0.000 0.247 131 V C 2.372 178.456 176.094 -0.018 0.000 1.051 131 V CA 1.677 63.916 62.300 -0.102 0.000 1.036 131 V CB -0.532 31.276 31.823 -0.024 0.000 0.654 131 V HN 0.395 nan 8.190 nan 0.000 0.451 132 M N -1.320 118.273 119.600 -0.012 0.000 2.229 132 M HA -0.058 4.422 4.480 0.000 0.000 0.264 132 M C 2.122 178.425 176.300 0.005 0.000 1.063 132 M CA 1.542 56.848 55.300 0.010 0.000 1.114 132 M CB -0.977 31.632 32.600 0.015 0.000 1.387 132 M HN 0.284 nan 8.290 nan 0.000 0.420 133 M N -1.027 118.569 119.600 -0.007 0.000 2.200 133 M HA -0.138 4.342 4.480 0.000 0.000 0.265 133 M C 2.074 178.441 176.300 0.112 0.000 1.066 133 M CA 1.455 56.764 55.300 0.015 0.000 1.127 133 M CB -1.460 31.145 32.600 0.009 0.000 1.379 133 M HN 0.238 nan 8.290 nan 0.000 0.420 134 H N 0.403 119.481 119.070 0.015 0.000 2.357 134 H HA 0.052 4.608 4.556 0.000 0.000 0.301 134 H C 2.190 177.569 175.328 0.084 0.000 1.082 134 H CA 1.223 57.299 56.048 0.047 0.000 1.342 134 H CB -0.597 29.206 29.762 0.068 0.000 1.389 134 H HN 0.309 nan 8.280 nan 0.000 0.511 135 I N 0.205 120.886 120.570 0.185 0.000 2.118 135 I HA -0.332 3.838 4.170 0.000 0.000 0.241 135 I C 2.706 178.855 176.117 0.053 0.000 1.070 135 I CA 1.577 62.935 61.300 0.097 0.000 1.327 135 I CB -0.219 37.806 38.000 0.043 0.000 1.034 135 I HN 0.119 nan 8.210 nan 0.000 0.405 136 R N 0.888 121.367 120.500 -0.035 0.000 2.092 136 R HA -0.099 4.241 4.340 0.000 0.000 0.231 136 R C 1.564 177.757 176.300 -0.179 0.000 1.119 136 R CA 1.356 57.316 56.100 -0.233 0.000 0.970 136 R CB -0.017 30.081 30.300 -0.337 0.000 0.864 136 R HN 0.387 nan 8.270 nan 0.000 0.440 137 N N -0.140 118.541 118.700 -0.032 0.000 2.270 137 N HA -0.078 4.663 4.740 0.000 0.000 0.198 137 N C -0.498 175.030 175.510 0.030 0.000 1.117 137 N CA 0.081 53.132 53.050 0.002 0.000 0.845 137 N CB 0.140 38.633 38.487 0.011 0.000 0.980 137 N HN 0.274 nan 8.380 nan 0.000 0.486 138 H N 2.074 121.138 119.070 -0.010 0.000 2.848 138 H HA 0.054 4.610 4.556 0.000 0.000 0.341 138 H C -1.343 173.988 175.328 0.004 0.000 1.060 138 H CA -0.908 55.135 56.048 -0.009 0.000 1.444 138 H CB 1.700 31.466 29.762 0.007 0.000 1.446 138 H HN -0.077 nan 8.280 nan 0.000 0.583 139 P HA -0.176 nan 4.420 nan 0.000 0.217 139 P C 0.186 177.546 177.300 0.100 0.000 1.151 139 P CA 1.446 64.517 63.100 -0.048 0.000 0.849 139 P CB 0.136 31.744 31.700 -0.154 0.000 0.787 140 V N -6.881 113.212 119.914 0.299 0.000 2.881 140 V HA 0.643 4.763 4.120 0.000 0.000 0.316 140 V C -2.844 173.333 176.094 0.139 0.000 1.070 140 V CA -3.211 59.201 62.300 0.187 0.000 0.976 140 V CB 1.239 33.150 31.823 0.147 0.000 1.038 140 V HN -0.277 nan 8.190 nan 0.000 0.446 141 P HA 0.343 nan 4.420 nan 0.000 0.271 141 P C -0.879 176.410 177.300 -0.019 0.000 1.218 141 P CA -0.039 63.075 63.100 0.023 0.000 0.780 141 P CB 0.820 32.517 31.700 -0.005 0.000 0.901 142 V N 2.079 121.982 119.914 -0.019 0.000 2.487 142 V HA 0.658 4.778 4.120 0.000 0.000 0.298 142 V C 0.661 176.749 176.094 -0.011 0.000 1.028 142 V CA -0.598 61.677 62.300 -0.041 0.000 0.860 142 V CB 1.428 33.214 31.823 -0.062 0.000 0.991 142 V HN 0.476 nan 8.190 nan 0.000 0.427 143 I N 2.184 122.750 120.570 -0.007 0.000 2.378 143 I HA 0.956 5.126 4.170 0.000 0.000 0.291 143 I C 0.563 176.693 176.117 0.023 0.000 0.992 143 I CA -0.883 60.418 61.300 0.001 0.000 1.154 143 I CB 1.149 39.147 38.000 -0.002 0.000 1.315 143 I HN 0.981 nan 8.210 nan 0.000 0.448 144 A N 5.921 128.748 122.820 0.013 0.000 2.320 144 A HA 0.733 5.053 4.320 0.000 0.000 0.287 144 A C -0.040 177.538 177.584 -0.010 0.000 1.181 144 A CA -0.327 51.718 52.037 0.014 0.000 0.831 144 A CB 0.348 19.313 19.000 -0.058 0.000 1.102 144 A HN 1.333 nan 8.150 nan 0.000 0.513 145 M N 4.708 124.340 119.600 0.054 0.000 2.043 145 M HA 0.450 4.930 4.480 0.000 0.000 0.322 145 M C -1.693 174.639 176.300 0.055 0.000 0.962 145 M CA -0.380 54.948 55.300 0.047 0.000 0.927 145 M CB 0.785 33.431 32.600 0.078 0.000 1.466 145 M HN 0.379 nan 8.290 nan 0.000 0.412 146 V N 3.406 123.271 119.914 -0.082 0.000 2.398 146 V HA 0.550 4.670 4.120 0.000 0.000 0.286 146 V C 0.252 176.343 176.094 -0.006 0.000 1.026 146 V CA -0.525 61.686 62.300 -0.150 0.000 0.868 146 V CB 1.310 32.927 31.823 -0.342 0.000 0.982 146 V HN 0.866 nan 8.190 nan 0.000 0.443 147 N N 2.767 121.502 118.700 0.058 0.000 2.790 147 N HA 0.674 5.414 4.740 0.000 0.000 0.256 147 N C 0.238 175.754 175.510 0.010 0.000 1.409 147 N CA 0.293 53.359 53.050 0.027 0.000 0.799 147 N CB 1.422 39.934 38.487 0.041 0.000 1.170 147 N HN 1.420 nan 8.380 nan 0.000 0.507 148 G N -0.165 108.601 108.800 -0.057 0.000 2.240 148 G HA2 0.376 4.336 3.960 0.000 0.000 0.199 148 G HA3 0.376 4.336 3.960 0.000 0.000 0.199 148 G C -1.747 173.044 174.900 -0.182 0.000 1.342 148 G CA -0.217 44.835 45.100 -0.080 0.000 1.145 148 G HN 1.168 nan 8.290 nan 0.000 0.477 149 L N 1.587 122.735 121.223 -0.125 0.000 2.276 149 L HA 0.834 5.174 4.340 0.000 0.000 0.286 149 L C 0.489 177.293 176.870 -0.111 0.000 1.061 149 L CA 0.154 54.887 54.840 -0.178 0.000 0.807 149 L CB 0.915 42.913 42.059 -0.100 0.000 1.177 149 L HN 1.591 nan 8.230 nan 0.000 0.429 150 A N 3.485 126.167 122.820 -0.232 0.000 2.310 150 A HA 0.730 5.050 4.320 0.000 0.000 0.304 150 A C -0.302 177.279 177.584 -0.005 0.000 1.231 150 A CA -0.036 51.989 52.037 -0.020 0.000 0.799 150 A CB 0.644 19.628 19.000 -0.028 0.000 1.162 150 A HN 0.762 nan 8.150 nan 0.000 0.486 151 T N -0.426 114.143 114.554 0.026 0.000 2.906 151 T HA 0.825 5.175 4.350 0.000 0.000 0.295 151 T C 0.563 175.269 174.700 0.009 0.000 1.061 151 T CA 0.562 62.670 62.100 0.014 0.000 1.000 151 T CB 1.374 70.237 68.868 -0.010 0.000 1.103 151 T HN 2.569 nan 8.240 nan 0.000 0.486 152 A N 2.175 124.996 122.820 0.002 0.000 5.277 152 A HA -0.087 4.233 4.320 0.000 0.000 0.304 152 A C 2.015 179.587 177.584 -0.019 0.000 1.976 152 A CA 1.835 53.866 52.037 -0.010 0.000 0.715 152 A CB -2.171 16.824 19.000 -0.008 0.000 1.275 152 A HN 2.402 nan 8.150 nan 0.000 0.367 153 A N -0.925 121.836 122.820 -0.099 0.000 2.125 153 A HA 0.295 4.615 4.320 0.000 0.000 0.219 153 A C 2.674 180.216 177.584 -0.071 0.000 1.156 153 A CA 2.159 54.100 52.037 -0.160 0.000 0.671 153 A CB -1.401 17.255 19.000 -0.573 0.000 0.794 153 A HN 2.346 nan 8.150 nan 0.000 0.459 154 G N -1.146 107.638 108.800 -0.026 0.000 2.402 154 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 154 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 154 G C 1.714 176.727 174.900 0.189 0.000 1.162 154 G CA 1.149 46.313 45.100 0.107 0.000 0.777 154 G HN 0.546 nan 8.290 nan 0.000 0.539 155 C N -0.107 119.266 119.300 0.122 0.000 2.446 155 C HA -0.007 4.453 4.460 0.000 0.000 0.277 155 C C 2.752 177.801 174.990 0.097 0.000 1.275 155 C CA 1.569 60.672 59.018 0.142 0.000 1.727 155 C CB -0.863 26.950 27.740 0.120 0.000 2.010 155 C HN 0.601 nan 8.230 nan 0.000 0.486 156 Q N -0.257 119.581 119.800 0.063 0.000 2.096 156 Q HA -0.279 4.061 4.340 0.000 0.000 0.208 156 Q C 2.140 178.178 176.000 0.063 0.000 0.993 156 Q CA 2.264 58.097 55.803 0.049 0.000 0.862 156 Q CB -0.376 28.387 28.738 0.040 0.000 0.915 156 Q HN 0.658 nan 8.270 nan 0.000 0.416 157 L N 0.095 121.374 121.223 0.093 0.000 2.013 157 L HA -0.193 4.147 4.340 0.000 0.000 0.212 157 L C 2.248 179.187 176.870 0.116 0.000 1.073 157 L CA 1.656 56.571 54.840 0.125 0.000 0.753 157 L CB -0.791 41.389 42.059 0.200 0.000 0.890 157 L HN 0.153 nan 8.230 nan 0.000 0.432 158 V N 0.075 120.051 119.914 0.104 0.000 2.255 158 V HA -0.327 3.793 4.120 0.000 0.000 0.247 158 V C 2.798 178.886 176.094 -0.011 0.000 1.051 158 V CA 1.818 64.121 62.300 0.004 0.000 1.018 158 V CB -1.546 30.262 31.823 -0.025 0.000 0.641 158 V HN 0.625 nan 8.190 nan 0.000 0.445 159 A N -0.311 122.507 122.820 -0.003 0.000 1.978 159 A HA -0.205 4.115 4.320 0.000 0.000 0.220 159 A C 2.376 179.970 177.584 0.017 0.000 1.170 159 A CA 2.218 54.249 52.037 -0.009 0.000 0.636 159 A CB -0.593 18.404 19.000 -0.005 0.000 0.810 159 A HN 0.542 nan 8.150 nan 0.000 0.448 160 S N -1.300 114.417 115.700 0.029 0.000 2.489 160 S HA 0.006 4.476 4.470 0.000 0.000 0.228 160 S C 0.831 175.450 174.600 0.032 0.000 0.995 160 S CA 0.128 58.346 58.200 0.029 0.000 0.934 160 S CB -0.592 62.626 63.200 0.030 0.000 0.771 160 S HN 0.630 nan 8.310 nan 0.000 0.522 161 C N 2.638 121.958 119.300 0.034 0.000 2.649 161 C HA 0.157 4.617 4.460 0.000 0.000 0.377 161 C C 1.829 176.849 174.990 0.050 0.000 1.321 161 C CA -0.719 58.319 59.018 0.034 0.000 2.368 161 C CB 0.173 27.926 27.740 0.021 0.000 2.597 161 C HN 0.500 nan 8.230 nan 0.000 0.678 162 D N 0.114 120.546 120.400 0.054 0.000 2.137 162 D HA 0.058 4.698 4.640 0.000 0.000 0.202 162 D C 0.619 176.918 176.300 -0.001 0.000 0.970 162 D CA 1.676 55.715 54.000 0.065 0.000 0.837 162 D CB -0.008 40.826 40.800 0.058 0.000 0.981 162 D HN 0.630 nan 8.370 nan 0.000 0.475 163 I N -0.180 120.381 120.570 -0.016 0.000 2.689 163 I HA 0.765 4.935 4.170 0.000 0.000 0.299 163 I C -0.901 175.195 176.117 -0.035 0.000 1.059 163 I CA -1.154 60.125 61.300 -0.036 0.000 1.055 163 I CB 1.998 39.974 38.000 -0.042 0.000 1.243 163 I HN 0.024 nan 8.210 nan 0.000 0.425 164 A N 3.477 126.266 122.820 -0.053 0.000 2.375 164 A HA 1.001 5.321 4.320 0.000 0.000 0.295 164 A C -0.614 176.934 177.584 -0.061 0.000 1.066 164 A CA 0.068 52.065 52.037 -0.067 0.000 0.722 164 A CB 0.792 19.729 19.000 -0.105 0.000 1.206 164 A HN 2.745 nan 8.150 nan 0.000 0.435 165 V N 0.685 120.574 119.914 -0.042 0.000 2.495 165 V HA 0.933 5.053 4.120 0.000 0.000 0.298 165 V C 0.130 176.220 176.094 -0.006 0.000 1.031 165 V CA -0.307 61.979 62.300 -0.024 0.000 0.871 165 V CB 1.332 33.147 31.823 -0.012 0.000 0.988 165 V HN 1.850 nan 8.190 nan 0.000 0.432 166 A N 3.154 125.986 122.820 0.020 0.000 2.469 166 A HA 0.926 5.246 4.320 0.000 0.000 0.299 166 A C 0.178 177.788 177.584 0.045 0.000 1.098 166 A CA -0.007 52.066 52.037 0.061 0.000 0.737 166 A CB 1.474 20.595 19.000 0.201 0.000 1.312 166 A HN 2.088 nan 8.150 nan 0.000 0.414 167 S N 0.173 115.895 115.700 0.036 0.000 2.580 167 S HA 0.307 4.777 4.470 0.000 0.000 0.274 167 S C 0.464 175.084 174.600 0.035 0.000 1.329 167 S CA 0.263 58.478 58.200 0.025 0.000 1.036 167 S CB 0.978 64.186 63.200 0.013 0.000 0.919 167 S HN 0.747 nan 8.310 nan 0.000 0.515 168 D N 1.860 122.277 120.400 0.027 0.000 2.265 168 D HA -0.237 4.403 4.640 0.000 0.000 0.208 168 D C 1.396 177.712 176.300 0.026 0.000 0.977 168 D CA 1.485 55.504 54.000 0.031 0.000 0.871 168 D CB -0.378 40.433 40.800 0.019 0.000 0.925 168 D HN 0.818 nan 8.370 nan 0.000 0.485 169 K N 0.138 120.544 120.400 0.010 0.000 2.432 169 K HA 0.097 4.417 4.320 0.000 0.000 0.196 169 K C 0.481 177.062 176.600 -0.032 0.000 1.038 169 K CA -0.014 56.269 56.287 -0.006 0.000 0.986 169 K CB 0.109 32.602 32.500 -0.011 0.000 0.782 169 K HN -0.093 nan 8.250 nan 0.000 0.485 170 S N 0.999 116.676 115.700 -0.039 0.000 2.576 170 S HA 0.177 4.647 4.470 0.000 0.000 0.272 170 S C -0.026 174.456 174.600 -0.197 0.000 1.352 170 S CA -0.185 57.923 58.200 -0.153 0.000 1.021 170 S CB 0.899 64.010 63.200 -0.148 0.000 0.887 170 S HN 0.577 nan 8.310 nan 0.000 0.542 171 S N 0.714 116.119 115.700 -0.492 0.000 2.550 171 S HA 0.778 5.248 4.470 0.000 0.000 0.270 171 S C -1.564 172.615 174.600 -0.702 0.000 1.145 171 S CA -0.934 57.050 58.200 -0.360 0.000 0.852 171 S CB 0.707 63.830 63.200 -0.129 0.000 1.119 171 S HN 0.396 nan 8.310 nan 0.000 0.465 172 F N 0.718 120.654 119.950 -0.023 0.000 2.547 172 F HA 0.893 5.420 4.527 0.000 0.000 0.316 172 F C 0.337 176.122 175.800 -0.027 0.000 1.121 172 F CA -0.361 57.622 58.000 -0.029 0.000 0.911 172 F CB 2.264 41.240 39.000 -0.040 0.000 1.179 172 F HN 1.098 nan 8.300 nan 0.000 0.443 173 A N 0.733 123.614 122.820 0.102 0.000 2.587 173 A HA 0.809 5.129 4.320 0.000 0.000 0.293 173 A C -0.741 176.850 177.584 0.012 0.000 1.087 173 A CA -0.759 51.302 52.037 0.040 0.000 0.692 173 A CB 1.552 20.555 19.000 0.006 0.000 1.291 173 A HN 0.784 nan 8.150 nan 0.000 0.407 174 T N -0.489 114.046 114.554 -0.033 0.000 3.401 174 T HA 0.558 4.908 4.350 0.000 0.000 0.341 174 T C -2.546 172.081 174.700 -0.121 0.000 1.674 174 T CA -1.223 60.830 62.100 -0.077 0.000 1.600 174 T CB 0.818 69.620 68.868 -0.111 0.000 0.974 174 T HN 0.322 nan 8.240 nan 0.000 0.672 175 P HA 0.245 nan 4.420 nan 0.000 0.258 175 P C 1.665 178.924 177.300 -0.068 0.000 1.416 175 P CA -0.222 62.836 63.100 -0.070 0.000 0.927 175 P CB -0.076 31.603 31.700 -0.034 0.000 1.444 176 G N 1.659 110.405 108.800 -0.089 0.000 2.469 176 G HA2 -0.288 3.672 3.960 0.000 0.000 0.220 176 G HA3 -0.288 3.672 3.960 0.000 0.000 0.220 176 G C 1.531 176.406 174.900 -0.041 0.000 1.136 176 G CA 1.396 46.465 45.100 -0.052 0.000 0.759 176 G HN 0.278 nan 8.290 nan 0.000 0.562 177 V N -0.022 119.829 119.914 -0.105 0.000 2.370 177 V HA -0.282 3.838 4.120 0.000 0.000 0.252 177 V C 2.316 178.425 176.094 0.024 0.000 1.068 177 V CA 2.228 64.522 62.300 -0.010 0.000 1.061 177 V CB -0.716 31.101 31.823 -0.011 0.000 0.656 177 V HN 0.266 nan 8.190 nan 0.000 0.455 178 N N 1.351 120.052 118.700 0.002 0.000 2.309 178 N HA -0.047 4.693 4.740 0.000 0.000 0.182 178 N C 1.456 176.978 175.510 0.019 0.000 1.018 178 N CA 1.819 54.876 53.050 0.012 0.000 0.876 178 N CB -0.146 38.342 38.487 0.002 0.000 0.972 178 N HN 0.746 nan 8.380 nan 0.000 0.434 179 V N -3.574 116.353 119.914 0.021 0.000 3.249 179 V HA 0.558 4.678 4.120 0.000 0.000 0.338 179 V C 1.207 177.325 176.094 0.040 0.000 1.363 179 V CA 0.116 62.433 62.300 0.029 0.000 1.205 179 V CB -0.137 31.704 31.823 0.029 0.000 1.164 179 V HN 0.220 nan 8.190 nan 0.000 0.458 180 G N 0.888 109.717 108.800 0.048 0.000 2.189 180 G HA2 -0.275 3.685 3.960 0.000 0.000 0.267 180 G HA3 -0.275 3.685 3.960 0.000 0.000 0.267 180 G C -0.185 174.762 174.900 0.080 0.000 0.975 180 G CA 0.608 45.744 45.100 0.061 0.000 0.644 180 G HN 1.033 nan 8.290 nan 0.000 0.537 181 L N 0.669 121.942 121.223 0.082 0.000 2.401 181 L HA 0.754 5.094 4.340 0.000 0.000 0.263 181 L C 0.117 177.058 176.870 0.118 0.000 1.004 181 L CA -1.470 53.431 54.840 0.100 0.000 0.881 181 L CB 0.386 42.498 42.059 0.089 0.000 1.219 181 L HN 0.143 nan 8.230 nan 0.000 0.441 182 F N 4.072 124.034 119.950 0.021 0.000 2.604 182 F HA -0.078 4.449 4.527 0.000 0.000 0.393 182 F C 0.997 176.797 175.800 0.001 0.000 1.043 182 F CA 0.569 58.582 58.000 0.022 0.000 1.227 182 F CB 0.379 39.394 39.000 0.025 0.000 1.016 182 F HN 0.535 nan 8.300 nan 0.000 0.556 183 C N 6.524 125.694 119.300 -0.217 0.000 3.031 183 C HA 0.025 4.485 4.460 0.000 0.000 0.489 183 C C 1.802 176.843 174.990 0.086 0.000 1.020 183 C CA 0.172 59.146 59.018 -0.074 0.000 1.104 183 C CB -2.333 25.312 27.740 -0.157 0.000 1.470 183 C HN 0.945 nan 8.230 nan 0.000 0.583 184 S N 1.508 117.329 115.700 0.202 0.000 2.348 184 S HA -0.126 4.344 4.470 0.000 0.000 0.219 184 S C 2.215 176.851 174.600 0.061 0.000 1.033 184 S CA 1.870 60.177 58.200 0.179 0.000 0.974 184 S CB -0.248 63.007 63.200 0.092 0.000 0.868 184 S HN 0.916 nan 8.310 nan 0.000 0.459 185 T N 1.150 115.713 114.554 0.015 0.000 2.708 185 T HA -0.028 4.322 4.350 0.000 0.000 0.266 185 T C -0.925 173.807 174.700 0.053 0.000 1.037 185 T CA 1.091 63.210 62.100 0.031 0.000 1.146 185 T CB -2.046 66.859 68.868 0.061 0.000 0.865 185 T HN 0.265 nan 8.240 nan 0.000 0.435 186 P HA 0.030 nan 4.420 nan 0.000 0.219 186 P C 1.792 179.103 177.300 0.018 0.000 1.146 186 P CA 1.307 64.428 63.100 0.036 0.000 0.808 186 P CB -0.710 31.003 31.700 0.020 0.000 0.779 187 G N -0.617 108.197 108.800 0.023 0.000 2.509 187 G HA2 -0.153 3.807 3.960 0.000 0.000 0.218 187 G HA3 -0.153 3.807 3.960 0.000 0.000 0.218 187 G C 1.534 176.442 174.900 0.012 0.000 1.124 187 G CA 0.243 45.353 45.100 0.016 0.000 0.776 187 G HN 0.154 nan 8.290 nan 0.000 0.547 188 V N 1.460 121.385 119.914 0.018 0.000 2.237 188 V HA -0.157 3.963 4.120 0.000 0.000 0.245 188 V C 3.291 179.392 176.094 0.012 0.000 1.046 188 V CA 2.187 64.495 62.300 0.013 0.000 1.007 188 V CB -0.869 30.963 31.823 0.015 0.000 0.638 188 V HN 0.444 nan 8.190 nan 0.000 0.445 189 A N -0.530 122.299 122.820 0.015 0.000 1.898 189 A HA -0.171 4.149 4.320 0.000 0.000 0.216 189 A C 2.144 179.731 177.584 0.005 0.000 1.181 189 A CA 2.002 54.049 52.037 0.016 0.000 0.620 189 A CB -0.600 18.412 19.000 0.020 0.000 0.819 189 A HN 0.438 nan 8.150 nan 0.000 0.442 190 L N -0.260 120.961 121.223 -0.004 0.000 2.093 190 L HA -0.023 4.317 4.340 0.000 0.000 0.208 190 L C 2.650 179.505 176.870 -0.025 0.000 1.085 190 L CA 2.011 56.838 54.840 -0.021 0.000 0.755 190 L CB -0.631 41.410 42.059 -0.031 0.000 0.904 190 L HN 0.338 nan 8.230 nan 0.000 0.435 191 A N -0.656 122.152 122.820 -0.019 0.000 2.019 191 A HA -0.166 4.154 4.320 0.000 0.000 0.219 191 A C 2.226 179.805 177.584 -0.009 0.000 1.164 191 A CA 1.494 53.519 52.037 -0.020 0.000 0.644 191 A CB -0.488 18.503 19.000 -0.015 0.000 0.805 191 A HN 0.505 nan 8.150 nan 0.000 0.449 192 R N -1.299 119.202 120.500 0.002 0.000 2.388 192 R HA 0.384 4.724 4.340 0.000 0.000 0.247 192 R C 1.386 177.699 176.300 0.022 0.000 0.931 192 R CA 0.508 56.618 56.100 0.017 0.000 1.082 192 R CB 0.165 30.484 30.300 0.033 0.000 1.135 192 R HN 0.481 nan 8.270 nan 0.000 0.525 193 A N 0.272 123.094 122.820 0.003 0.000 1.995 193 A HA 0.187 4.507 4.320 0.000 0.000 0.200 193 A C 0.696 178.275 177.584 -0.008 0.000 1.566 193 A CA 0.104 52.139 52.037 -0.004 0.000 0.895 193 A CB 0.361 19.346 19.000 -0.026 0.000 1.046 193 A HN 0.073 nan 8.150 nan 0.000 0.523 194 V N -2.572 117.329 119.914 -0.021 0.000 2.975 194 V HA 0.672 4.792 4.120 0.000 0.000 0.318 194 V C -3.117 172.955 176.094 -0.037 0.000 1.077 194 V CA -2.717 59.568 62.300 -0.025 0.000 1.000 194 V CB 0.865 32.653 31.823 -0.058 0.000 1.066 194 V HN 0.142 nan 8.190 nan 0.000 0.452 195 P HA 0.321 nan 4.420 nan 0.000 0.269 195 P C 0.442 177.698 177.300 -0.073 0.000 1.215 195 P CA -0.127 62.943 63.100 -0.052 0.000 0.780 195 P CB 0.447 32.113 31.700 -0.057 0.000 0.898 196 R N 1.032 121.502 120.500 -0.050 0.000 2.091 196 R HA -0.195 4.145 4.340 0.000 0.000 0.238 196 R C 1.824 178.086 176.300 -0.062 0.000 1.136 196 R CA 1.593 57.662 56.100 -0.052 0.000 0.959 196 R CB -0.361 29.922 30.300 -0.028 0.000 0.856 196 R HN 0.342 nan 8.270 nan 0.000 0.437 197 K N 0.081 120.447 120.400 -0.057 0.000 2.103 197 K HA -0.105 4.215 4.320 0.000 0.000 0.207 197 K C 1.864 178.410 176.600 -0.090 0.000 1.048 197 K CA 1.155 57.410 56.287 -0.053 0.000 0.930 197 K CB -0.184 32.288 32.500 -0.046 0.000 0.716 197 K HN 0.002 nan 8.250 nan 0.000 0.444 198 V N 0.093 119.913 119.914 -0.157 0.000 2.346 198 V HA -0.126 3.994 4.120 0.000 0.000 0.244 198 V C 2.168 178.181 176.094 -0.136 0.000 1.037 198 V CA 1.682 63.863 62.300 -0.198 0.000 1.029 198 V CB -0.731 30.863 31.823 -0.382 0.000 0.663 198 V HN 0.328 nan 8.190 nan 0.000 0.454 199 A N 0.011 122.755 122.820 -0.126 0.000 1.883 199 A HA -0.182 4.138 4.320 0.000 0.000 0.217 199 A C 2.221 179.708 177.584 -0.160 0.000 1.186 199 A CA 1.986 53.952 52.037 -0.118 0.000 0.624 199 A CB -0.592 18.350 19.000 -0.097 0.000 0.822 199 A HN 0.491 nan 8.150 nan 0.000 0.444 200 L N -1.187 119.929 121.223 -0.178 0.000 2.179 200 L HA -0.097 4.243 4.340 0.000 0.000 0.208 200 L C 2.584 179.312 176.870 -0.236 0.000 1.096 200 L CA 1.309 55.947 54.840 -0.337 0.000 0.779 200 L CB -0.327 41.574 42.059 -0.263 0.000 0.922 200 L HN 0.591 nan 8.230 nan 0.000 0.443 201 E N 0.414 120.579 120.200 -0.059 0.000 2.077 201 E HA -0.242 4.108 4.350 0.000 0.000 0.193 201 E C 2.307 178.902 176.600 -0.009 0.000 0.989 201 E CA 1.202 57.618 56.400 0.027 0.000 0.800 201 E CB 0.026 29.736 29.700 0.016 0.000 0.746 201 E HN 0.418 nan 8.360 nan 0.000 0.452 202 M N 0.146 119.705 119.600 -0.068 0.000 2.086 202 M HA -0.173 4.307 4.480 0.000 0.000 0.261 202 M C 2.347 178.568 176.300 -0.132 0.000 1.067 202 M CA 1.310 56.565 55.300 -0.075 0.000 1.116 202 M CB -0.157 32.397 32.600 -0.076 0.000 1.348 202 M HN 0.177 nan 8.290 nan 0.000 0.407 203 L N -1.264 119.820 121.223 -0.231 0.000 2.093 203 L HA -0.158 4.182 4.340 0.000 0.000 0.208 203 L C 2.154 178.809 176.870 -0.359 0.000 1.085 203 L CA 0.956 55.541 54.840 -0.425 0.000 0.755 203 L CB -0.381 41.408 42.059 -0.449 0.000 0.904 203 L HN 0.172 nan 8.230 nan 0.000 0.435 204 F N -0.604 119.309 119.950 -0.063 0.000 2.219 204 F HA -0.080 4.447 4.527 0.000 0.000 0.294 204 F C 2.818 178.611 175.800 -0.010 0.000 1.086 204 F CA 1.364 59.384 58.000 0.033 0.000 1.330 204 F CB -1.215 37.840 39.000 0.092 0.000 1.047 204 F HN 0.137 nan 8.300 nan 0.000 0.495 205 T N -3.626 111.021 114.554 0.156 0.000 3.031 205 T HA 0.306 4.656 4.350 0.000 0.000 0.254 205 T C 1.920 176.633 174.700 0.023 0.000 1.060 205 T CA 0.848 62.996 62.100 0.080 0.000 1.135 205 T CB -0.226 68.680 68.868 0.064 0.000 0.896 205 T HN 0.404 nan 8.240 nan 0.000 0.472 206 G N 0.831 109.620 108.800 -0.018 0.000 2.162 206 G HA2 -0.083 3.877 3.960 0.000 0.000 0.260 206 G HA3 -0.083 3.877 3.960 0.000 0.000 0.260 206 G C 0.052 174.941 174.900 -0.019 0.000 0.976 206 G CA 0.685 45.760 45.100 -0.043 0.000 0.655 206 G HN 1.165 nan 8.290 nan 0.000 0.533 207 E N 1.077 121.274 120.200 -0.003 0.000 2.343 207 E HA 0.678 5.028 4.350 0.000 0.000 0.269 207 E C -1.643 174.963 176.600 0.010 0.000 1.047 207 E CA -1.006 55.398 56.400 0.006 0.000 0.874 207 E CB 0.369 30.078 29.700 0.015 0.000 1.033 207 E HN 0.395 nan 8.360 nan 0.000 0.409 208 P HA 0.626 nan 4.420 nan 0.000 0.281 208 P C -0.402 176.930 177.300 0.053 0.000 1.249 208 P CA -0.239 62.880 63.100 0.031 0.000 0.810 208 P CB 1.012 32.721 31.700 0.015 0.000 1.008 209 I N 0.525 121.152 120.570 0.096 0.000 2.525 209 I HA 0.534 4.704 4.170 0.000 0.000 0.301 209 I C 0.987 177.211 176.117 0.178 0.000 0.992 209 I CA -1.021 60.351 61.300 0.120 0.000 1.162 209 I CB 0.936 39.007 38.000 0.117 0.000 1.332 209 I HN 0.581 nan 8.210 nan 0.000 0.458 210 S N 3.548 119.334 115.700 0.143 0.000 2.655 210 S HA 0.615 5.085 4.470 0.000 0.000 0.265 210 S C 1.496 176.238 174.600 0.238 0.000 1.240 210 S CA 0.340 58.630 58.200 0.151 0.000 0.986 210 S CB 1.030 64.280 63.200 0.083 0.000 0.985 210 S HN 2.228 nan 8.310 nan 0.000 0.562 211 A N 0.402 123.365 122.820 0.239 0.000 1.930 211 A HA -0.064 4.256 4.320 0.000 0.000 0.217 211 A C 2.227 179.860 177.584 0.081 0.000 1.175 211 A CA 1.584 53.776 52.037 0.258 0.000 0.627 211 A CB -1.158 17.972 19.000 0.217 0.000 0.815 211 A HN 0.838 nan 8.150 nan 0.000 0.443 212 Q N 0.027 119.860 119.800 0.055 0.000 2.046 212 Q HA -0.139 4.201 4.340 0.000 0.000 0.200 212 Q C 1.874 177.865 176.000 -0.015 0.000 0.975 212 Q CA 1.826 57.634 55.803 0.007 0.000 0.836 212 Q CB -0.326 28.416 28.738 0.006 0.000 0.896 212 Q HN 0.780 nan 8.270 nan 0.000 0.428 213 E N 0.540 120.754 120.200 0.024 0.000 2.058 213 E HA -0.212 4.138 4.350 0.000 0.000 0.194 213 E C 1.973 178.599 176.600 0.042 0.000 0.997 213 E CA 1.205 57.634 56.400 0.048 0.000 0.801 213 E CB -0.259 29.506 29.700 0.108 0.000 0.746 213 E HN 0.421 nan 8.360 nan 0.000 0.450 214 A N 0.734 123.550 122.820 -0.007 0.000 1.933 214 A HA -0.166 4.154 4.320 0.000 0.000 0.218 214 A C 2.141 179.632 177.584 -0.154 0.000 1.175 214 A CA 1.066 53.020 52.037 -0.139 0.000 0.628 214 A CB -0.479 18.250 19.000 -0.451 0.000 0.814 214 A HN 0.238 nan 8.150 nan 0.000 0.444 215 L N -1.124 120.021 121.223 -0.130 0.000 2.056 215 L HA -0.042 4.298 4.340 0.000 0.000 0.207 215 L C 2.134 178.927 176.870 -0.128 0.000 1.078 215 L CA 1.464 56.233 54.840 -0.118 0.000 0.749 215 L CB -0.446 41.562 42.059 -0.085 0.000 0.901 215 L HN 0.289 nan 8.230 nan 0.000 0.433 216 L N -0.931 120.185 121.223 -0.178 0.000 2.191 216 L HA -0.175 4.165 4.340 0.000 0.000 0.212 216 L C 2.088 178.726 176.870 -0.387 0.000 1.103 216 L CA 1.751 56.411 54.840 -0.301 0.000 0.769 216 L CB -0.842 40.972 42.059 -0.408 0.000 0.908 216 L HN 0.436 nan 8.230 nan 0.000 0.438 217 H N -1.793 117.243 119.070 -0.057 0.000 2.652 217 H HA 0.393 4.949 4.556 0.000 0.000 0.274 217 H C 1.478 176.768 175.328 -0.063 0.000 1.021 217 H CA 0.655 56.671 56.048 -0.053 0.000 1.187 217 H CB 0.552 30.282 29.762 -0.052 0.000 1.505 217 H HN 0.303 nan 8.280 nan 0.000 0.530 218 G N 1.351 110.149 108.800 -0.004 0.000 2.163 218 G HA2 -0.258 3.702 3.960 0.000 0.000 0.213 218 G HA3 -0.258 3.702 3.960 0.000 0.000 0.213 218 G C 0.993 175.855 174.900 -0.064 0.000 0.991 218 G CA 0.427 45.509 45.100 -0.030 0.000 0.653 218 G HN 0.350 nan 8.290 nan 0.000 0.518 219 L N 0.075 121.231 121.223 -0.112 0.000 2.313 219 L HA 0.550 4.891 4.340 0.000 0.000 0.214 219 L C 0.975 177.692 176.870 -0.255 0.000 1.119 219 L CA 1.264 55.987 54.840 -0.196 0.000 0.809 219 L CB -0.023 41.860 42.059 -0.293 0.000 0.933 219 L HN 0.346 nan 8.230 nan 0.000 0.449 220 L N -1.837 119.245 121.223 -0.235 0.000 2.341 220 L HA 0.375 4.715 4.340 0.000 0.000 0.267 220 L C 1.194 177.993 176.870 -0.118 0.000 1.009 220 L CA -0.438 54.283 54.840 -0.199 0.000 0.819 220 L CB 1.796 43.717 42.059 -0.229 0.000 1.323 220 L HN -0.274 nan 8.230 nan 0.000 0.425 221 S N -0.097 115.548 115.700 -0.092 0.000 2.388 221 S HA 0.148 4.618 4.470 0.000 0.000 0.223 221 S C 0.326 174.891 174.600 -0.059 0.000 1.034 221 S CA 0.783 58.941 58.200 -0.069 0.000 0.963 221 S CB 0.118 63.282 63.200 -0.060 0.000 0.827 221 S HN 0.406 nan 8.310 nan 0.000 0.481 222 K N 0.824 121.192 120.400 -0.053 0.000 2.498 222 K HA 0.591 4.911 4.320 0.000 0.000 0.254 222 K C -1.642 174.942 176.600 -0.027 0.000 0.933 222 K CA -0.372 55.893 56.287 -0.037 0.000 0.806 222 K CB 2.551 35.035 32.500 -0.027 0.000 1.301 222 K HN -0.106 nan 8.250 nan 0.000 0.432 223 V N 2.597 122.500 119.914 -0.018 0.000 2.482 223 V HA 0.421 4.541 4.120 0.000 0.000 0.295 223 V C -0.380 175.715 176.094 0.001 0.000 1.026 223 V CA -0.855 61.444 62.300 -0.001 0.000 0.856 223 V CB 1.868 33.692 31.823 0.003 0.000 1.001 223 V HN 0.584 nan 8.190 nan 0.000 0.424 224 V N 3.747 123.666 119.914 0.007 0.000 3.126 224 V HA 0.814 4.934 4.120 0.000 0.000 0.314 224 V C -2.855 173.245 176.094 0.009 0.000 1.138 224 V CA -3.078 59.225 62.300 0.005 0.000 1.034 224 V CB 2.221 34.047 31.823 0.003 0.000 1.075 224 V HN 0.587 nan 8.190 nan 0.000 0.442 225 P HA 0.143 nan 4.420 nan 0.000 0.269 225 P C 0.735 178.040 177.300 0.008 0.000 1.209 225 P CA 0.263 63.368 63.100 0.007 0.000 0.776 225 P CB 0.538 32.241 31.700 0.005 0.000 0.876 226 E N 2.739 122.944 120.200 0.008 0.000 2.130 226 E HA -0.286 4.064 4.350 0.000 0.000 0.196 226 E C 1.711 178.316 176.600 0.009 0.000 0.998 226 E CA 1.587 57.992 56.400 0.009 0.000 0.806 226 E CB -0.365 29.339 29.700 0.007 0.000 0.738 226 E HN 0.470 nan 8.360 nan 0.000 0.459 227 A N 1.019 123.843 122.820 0.007 0.000 1.917 227 A HA -0.246 4.074 4.320 0.000 0.000 0.219 227 A C 1.813 179.402 177.584 0.007 0.000 1.182 227 A CA 1.926 53.967 52.037 0.007 0.000 0.633 227 A CB -0.474 18.529 19.000 0.005 0.000 0.819 227 A HN 0.395 nan 8.150 nan 0.000 0.448 228 E N -0.878 119.326 120.200 0.007 0.000 2.478 228 E HA 0.059 4.409 4.350 0.000 0.000 0.194 228 E C 1.577 178.182 176.600 0.008 0.000 1.045 228 E CA 0.047 56.450 56.400 0.007 0.000 0.868 228 E CB -0.002 29.701 29.700 0.005 0.000 0.885 228 E HN 0.474 nan 8.360 nan 0.000 0.505 229 L N 1.304 122.533 121.223 0.010 0.000 2.083 229 L HA -0.221 4.119 4.340 0.000 0.000 0.209 229 L C 2.293 179.172 176.870 0.014 0.000 1.083 229 L CA 1.899 56.746 54.840 0.013 0.000 0.752 229 L CB -0.362 41.707 42.059 0.017 0.000 0.899 229 L HN 0.019 nan 8.230 nan 0.000 0.433 230 Q N 0.069 119.878 119.800 0.015 0.000 2.046 230 Q HA -0.145 4.196 4.340 0.000 0.000 0.200 230 Q C 2.244 178.251 176.000 0.012 0.000 0.975 230 Q CA 2.578 58.391 55.803 0.015 0.000 0.836 230 Q CB -0.410 28.337 28.738 0.015 0.000 0.896 230 Q HN 0.629 nan 8.270 nan 0.000 0.428 231 E N 0.595 120.801 120.200 0.010 0.000 2.051 231 E HA -0.220 4.130 4.350 0.000 0.000 0.192 231 E C 1.770 178.374 176.600 0.007 0.000 0.991 231 E CA 1.589 57.995 56.400 0.009 0.000 0.799 231 E CB -0.957 28.748 29.700 0.007 0.000 0.748 231 E HN 0.594 nan 8.360 nan 0.000 0.449 232 E N 0.262 120.466 120.200 0.006 0.000 2.110 232 E HA -0.121 4.229 4.350 0.000 0.000 0.193 232 E C 2.240 178.841 176.600 0.002 0.000 0.988 232 E CA 1.997 58.399 56.400 0.003 0.000 0.804 232 E CB -0.464 29.237 29.700 0.001 0.000 0.745 232 E HN 0.503 nan 8.360 nan 0.000 0.458 233 T N 0.480 115.037 114.554 0.005 0.000 2.812 233 T HA -0.055 4.295 4.350 0.000 0.000 0.264 233 T C 1.628 176.331 174.700 0.006 0.000 1.042 233 T CA 1.262 63.365 62.100 0.006 0.000 1.140 233 T CB -0.097 68.779 68.868 0.013 0.000 0.870 233 T HN 0.142 nan 8.240 nan 0.000 0.445 234 M N 1.001 120.606 119.600 0.009 0.000 2.296 234 M HA 0.053 4.533 4.480 0.000 0.000 0.265 234 M C 2.302 178.607 176.300 0.008 0.000 1.064 234 M CA 0.995 56.300 55.300 0.010 0.000 1.109 234 M CB -0.957 31.650 32.600 0.012 0.000 1.396 234 M HN 0.201 nan 8.290 nan 0.000 0.430 235 R N 0.768 121.272 120.500 0.006 0.000 2.083 235 R HA -0.155 4.185 4.340 0.000 0.000 0.237 235 R C 2.012 178.313 176.300 0.002 0.000 1.137 235 R CA 1.579 57.683 56.100 0.005 0.000 0.951 235 R CB -0.217 30.085 30.300 0.003 0.000 0.851 235 R HN 0.322 nan 8.270 nan 0.000 0.434 236 I N 0.400 120.969 120.570 -0.003 0.000 2.163 236 I HA -0.193 3.977 4.170 0.000 0.000 0.240 236 I C 2.657 178.769 176.117 -0.007 0.000 1.081 236 I CA 1.177 62.471 61.300 -0.009 0.000 1.353 236 I CB -0.620 37.371 38.000 -0.016 0.000 1.054 236 I HN 0.267 nan 8.210 nan 0.000 0.407 237 A N 1.156 123.975 122.820 -0.003 0.000 1.948 237 A HA -0.275 4.045 4.320 0.000 0.000 0.220 237 A C 2.645 180.232 177.584 0.005 0.000 1.177 237 A CA 2.635 54.672 52.037 0.000 0.000 0.636 237 A CB -1.029 17.974 19.000 0.005 0.000 0.815 237 A HN 0.465 nan 8.150 nan 0.000 0.449 238 R N -0.025 120.481 120.500 0.010 0.000 2.153 238 R HA 0.021 4.361 4.340 0.000 0.000 0.218 238 R C 2.088 178.401 176.300 0.022 0.000 1.072 238 R CA 2.022 58.133 56.100 0.018 0.000 0.990 238 R CB -0.800 29.512 30.300 0.020 0.000 0.889 238 R HN 0.636 nan 8.270 nan 0.000 0.452 239 K N 0.655 121.063 120.400 0.014 0.000 2.001 239 K HA 0.079 4.399 4.320 0.000 0.000 0.208 239 K C 1.959 178.562 176.600 0.005 0.000 1.048 239 K CA 1.694 57.990 56.287 0.015 0.000 0.932 239 K CB -0.332 32.170 32.500 0.004 0.000 0.715 239 K HN 0.402 nan 8.250 nan 0.000 0.437 240 I N 0.677 121.240 120.570 -0.012 0.000 2.286 240 I HA -0.252 3.918 4.170 0.000 0.000 0.248 240 I C 2.220 178.321 176.117 -0.027 0.000 1.115 240 I CA 1.254 62.535 61.300 -0.031 0.000 1.392 240 I CB -0.370 37.611 38.000 -0.032 0.000 1.065 240 I HN 0.289 nan 8.210 nan 0.000 0.418 241 A N 0.401 123.219 122.820 -0.003 0.000 2.067 241 A HA -0.163 4.157 4.320 0.000 0.000 0.219 241 A C 2.378 179.984 177.584 0.035 0.000 1.158 241 A CA 1.728 53.772 52.037 0.011 0.000 0.661 241 A CB -0.576 18.437 19.000 0.021 0.000 0.801 241 A HN 0.527 nan 8.150 nan 0.000 0.452 242 S N -1.570 114.161 115.700 0.052 0.000 2.562 242 S HA 0.230 4.700 4.470 0.000 0.000 0.221 242 S C 0.559 175.263 174.600 0.173 0.000 0.975 242 S CA 0.284 58.557 58.200 0.121 0.000 0.918 242 S CB -0.635 62.635 63.200 0.116 0.000 0.772 242 S HN 0.179 nan 8.310 nan 0.000 0.531 243 L N 0.971 122.184 121.223 -0.017 0.000 2.440 243 L HA 0.651 4.991 4.340 0.000 0.000 0.262 243 L C 0.990 177.430 176.870 -0.715 0.000 1.072 243 L CA -0.731 53.938 54.840 -0.285 0.000 0.798 243 L CB 0.699 42.621 42.059 -0.228 0.000 1.307 243 L HN 0.449 nan 8.230 nan 0.000 0.475 244 S N -0.745 114.156 115.700 -1.332 0.000 2.533 244 S HA 0.130 4.600 4.470 0.000 0.000 0.282 244 S C 1.217 175.544 174.600 -0.455 0.000 1.304 244 S CA -0.126 57.454 58.200 -1.034 0.000 1.063 244 S CB 0.176 62.670 63.200 -1.177 0.000 0.881 244 S HN 0.715 nan 8.310 nan 0.000 0.493 245 R N 4.289 124.638 120.500 -0.251 0.000 2.073 245 R HA 0.034 4.374 4.340 0.000 0.000 0.229 245 R C -1.004 175.227 176.300 -0.114 0.000 1.120 245 R CA 1.204 57.221 56.100 -0.138 0.000 0.967 245 R CB -1.184 29.075 30.300 -0.068 0.000 0.862 245 R HN 0.530 nan 8.270 nan 0.000 0.436 246 P HA -0.094 nan 4.420 nan 0.000 0.217 246 P C 1.420 178.663 177.300 -0.095 0.000 1.150 246 P CA 0.957 64.010 63.100 -0.077 0.000 0.832 246 P CB 0.029 31.696 31.700 -0.054 0.000 0.787 247 V N -0.437 119.385 119.914 -0.155 0.000 2.307 247 V HA -0.177 3.943 4.120 0.000 0.000 0.245 247 V C 2.503 178.518 176.094 -0.132 0.000 1.045 247 V CA 1.647 63.853 62.300 -0.156 0.000 1.024 247 V CB -1.212 30.460 31.823 -0.252 0.000 0.651 247 V HN -0.049 nan 8.190 nan 0.000 0.449 248 V N -0.598 119.223 119.914 -0.155 0.000 2.407 248 V HA -0.245 3.875 4.120 0.000 0.000 0.248 248 V C 2.641 178.698 176.094 -0.061 0.000 1.055 248 V CA 2.313 64.545 62.300 -0.113 0.000 1.049 248 V CB -0.491 31.259 31.823 -0.121 0.000 0.662 248 V HN 0.563 nan 8.190 nan 0.000 0.455 249 S N -0.369 115.301 115.700 -0.052 0.000 2.355 249 S HA -0.157 4.313 4.470 0.000 0.000 0.222 249 S C 1.936 176.535 174.600 -0.003 0.000 1.031 249 S CA 1.655 59.845 58.200 -0.016 0.000 0.993 249 S CB -0.351 62.835 63.200 -0.022 0.000 0.859 249 S HN 0.416 nan 8.310 nan 0.000 0.453 250 L N 1.863 123.075 121.223 -0.019 0.000 2.043 250 L HA -0.036 4.304 4.340 0.000 0.000 0.212 250 L C 2.211 179.085 176.870 0.006 0.000 1.075 250 L CA 2.350 57.186 54.840 -0.007 0.000 0.752 250 L CB -1.416 40.630 42.059 -0.022 0.000 0.891 250 L HN 0.368 nan 8.230 nan 0.000 0.432 251 G N -0.985 107.808 108.800 -0.012 0.000 2.433 251 G HA2 -0.344 3.616 3.960 0.000 0.000 0.216 251 G HA3 -0.344 3.616 3.960 0.000 0.000 0.216 251 G C 1.707 176.621 174.900 0.023 0.000 1.186 251 G CA 0.880 45.973 45.100 -0.011 0.000 0.779 251 G HN 0.466 nan 8.290 nan 0.000 0.543 252 K N 0.549 120.967 120.400 0.031 0.000 2.009 252 K HA 0.012 4.332 4.320 0.000 0.000 0.210 252 K C 2.805 179.541 176.600 0.226 0.000 1.049 252 K CA 1.492 57.846 56.287 0.111 0.000 0.929 252 K CB -0.412 32.171 32.500 0.138 0.000 0.714 252 K HN 0.187 nan 8.250 nan 0.000 0.440 253 A N 0.430 123.346 122.820 0.161 0.000 1.908 253 A HA -0.167 4.153 4.320 0.000 0.000 0.218 253 A C 2.227 179.897 177.584 0.143 0.000 1.181 253 A CA 2.338 54.470 52.037 0.158 0.000 0.627 253 A CB -1.154 17.895 19.000 0.083 0.000 0.818 253 A HN 0.498 nan 8.150 nan 0.000 0.445 254 T N -1.048 113.563 114.554 0.096 0.000 2.777 254 T HA -0.107 4.244 4.350 0.000 0.000 0.266 254 T C 1.596 176.326 174.700 0.050 0.000 1.040 254 T CA 1.428 63.564 62.100 0.059 0.000 1.141 254 T CB -0.395 68.493 68.868 0.033 0.000 0.868 254 T HN 0.490 nan 8.240 nan 0.000 0.444 255 F N 0.747 120.636 119.950 -0.101 0.000 2.126 255 F HA -0.174 4.353 4.527 0.000 0.000 0.299 255 F C 1.876 177.532 175.800 -0.239 0.000 1.096 255 F CA 1.321 59.188 58.000 -0.223 0.000 1.255 255 F CB -0.252 38.526 39.000 -0.369 0.000 0.997 255 F HN 0.145 nan 8.300 nan 0.000 0.479 256 Y N -0.077 120.262 120.300 0.065 0.000 2.395 256 Y HA -0.071 4.479 4.550 0.000 0.000 0.293 256 Y C 2.673 178.527 175.900 -0.076 0.000 1.123 256 Y CA 1.250 59.332 58.100 -0.030 0.000 1.227 256 Y CB -1.093 37.422 38.460 0.093 0.000 1.012 256 Y HN -0.061 nan 8.280 nan 0.000 0.552 257 K N 0.616 121.068 120.400 0.087 0.000 2.057 257 K HA -0.181 4.139 4.320 0.000 0.000 0.207 257 K C 2.089 178.669 176.600 -0.033 0.000 1.049 257 K CA 1.778 58.086 56.287 0.035 0.000 0.931 257 K CB -0.464 32.062 32.500 0.043 0.000 0.714 257 K HN 0.577 nan 8.250 nan 0.000 0.440 258 Q N -0.289 119.448 119.800 -0.104 0.000 2.137 258 Q HA -0.073 4.267 4.340 0.000 0.000 0.198 258 Q C 2.214 178.083 176.000 -0.217 0.000 0.960 258 Q CA 1.515 57.224 55.803 -0.156 0.000 0.847 258 Q CB -0.393 28.231 28.738 -0.191 0.000 0.915 258 Q HN 0.382 nan 8.270 nan 0.000 0.448 259 L N 1.842 122.871 121.223 -0.323 0.000 2.034 259 L HA -0.180 4.160 4.340 0.000 0.000 0.217 259 L C -0.586 176.179 176.870 -0.176 0.000 1.077 259 L CA 2.317 56.955 54.840 -0.337 0.000 0.769 259 L CB -1.259 40.580 42.059 -0.367 0.000 0.890 259 L HN 0.349 nan 8.230 nan 0.000 0.435 260 P HA 0.024 nan 4.420 nan 0.000 0.255 260 P C 0.130 177.396 177.300 -0.057 0.000 1.248 260 P CA 0.156 63.218 63.100 -0.063 0.000 0.807 260 P CB 0.186 31.867 31.700 -0.031 0.000 1.150 261 Q N 1.302 121.060 119.800 -0.070 0.000 2.317 261 Q HA 0.098 4.438 4.340 0.000 0.000 0.229 261 Q C 0.528 176.493 176.000 -0.059 0.000 0.984 261 Q CA -0.026 55.746 55.803 -0.052 0.000 0.911 261 Q CB 0.725 29.436 28.738 -0.044 0.000 1.217 261 Q HN 0.330 nan 8.270 nan 0.000 0.501 262 D N 0.173 120.550 120.400 -0.038 0.000 2.362 262 D HA -0.097 4.543 4.640 0.000 0.000 0.238 262 D C 1.008 177.283 176.300 -0.041 0.000 1.212 262 D CA -0.313 53.668 54.000 -0.032 0.000 0.902 262 D CB 1.081 41.873 40.800 -0.013 0.000 1.180 262 D HN 0.329 nan 8.370 nan 0.000 0.445 263 L N 1.406 122.611 121.223 -0.031 0.000 2.093 263 L HA 0.031 4.371 4.340 0.000 0.000 0.208 263 L C 2.487 179.384 176.870 0.046 0.000 1.085 263 L CA 2.259 57.073 54.840 -0.043 0.000 0.755 263 L CB -0.925 41.138 42.059 0.006 0.000 0.904 263 L HN 0.726 nan 8.230 nan 0.000 0.435 264 G N -1.948 106.905 108.800 0.088 0.000 2.421 264 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 264 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 264 G C 1.464 176.451 174.900 0.146 0.000 1.171 264 G CA 1.242 46.424 45.100 0.136 0.000 0.775 264 G HN 0.403 nan 8.290 nan 0.000 0.543 265 T N 1.662 116.266 114.554 0.083 0.000 2.777 265 T HA 0.051 4.401 4.350 0.000 0.000 0.266 265 T C 2.830 177.592 174.700 0.104 0.000 1.040 265 T CA 1.466 63.625 62.100 0.099 0.000 1.141 265 T CB -0.413 68.478 68.868 0.037 0.000 0.868 265 T HN 0.376 nan 8.240 nan 0.000 0.444 266 A N 0.647 123.465 122.820 -0.002 0.000 1.892 266 A HA -0.148 4.172 4.320 0.000 0.000 0.218 266 A C 2.069 179.612 177.584 -0.068 0.000 1.188 266 A CA 1.629 53.607 52.037 -0.099 0.000 0.631 266 A CB -1.046 17.807 19.000 -0.245 0.000 0.822 266 A HN 0.530 nan 8.150 nan 0.000 0.447 267 Y N -2.041 118.277 120.300 0.031 0.000 2.263 267 Y HA -0.137 4.413 4.550 0.000 0.000 0.292 267 Y C 2.263 178.178 175.900 0.026 0.000 1.130 267 Y CA 0.820 58.932 58.100 0.019 0.000 1.179 267 Y CB -0.987 37.485 38.460 0.020 0.000 0.998 267 Y HN 0.539 nan 8.280 nan 0.000 0.532 268 Y N -0.098 120.282 120.300 0.133 0.000 2.097 268 Y HA -0.289 4.261 4.550 0.000 0.000 0.282 268 Y C 2.043 177.975 175.900 0.053 0.000 1.152 268 Y CA 1.533 59.677 58.100 0.074 0.000 1.136 268 Y CB -0.690 37.797 38.460 0.045 0.000 0.975 268 Y HN 0.013 nan 8.280 nan 0.000 0.498 269 L N 0.316 121.547 121.223 0.014 0.000 2.012 269 L HA -0.226 4.114 4.340 0.000 0.000 0.210 269 L C 2.781 179.578 176.870 -0.123 0.000 1.073 269 L CA 2.633 57.435 54.840 -0.064 0.000 0.748 269 L CB -1.698 40.391 42.059 0.050 0.000 0.891 269 L HN 0.591 nan 8.230 nan 0.000 0.431 270 T N -4.486 110.036 114.554 -0.054 0.000 2.896 270 T HA -0.074 4.276 4.350 0.000 0.000 0.263 270 T C 1.915 176.594 174.700 -0.034 0.000 1.050 270 T CA 1.003 63.088 62.100 -0.026 0.000 1.140 270 T CB -0.554 68.322 68.868 0.013 0.000 0.877 270 T HN 0.363 nan 8.240 nan 0.000 0.457 271 S N 1.335 117.008 115.700 -0.045 0.000 2.428 271 S HA -0.066 4.404 4.470 0.000 0.000 0.230 271 S C 2.148 176.674 174.600 -0.124 0.000 1.014 271 S CA 0.726 58.891 58.200 -0.059 0.000 0.957 271 S CB -0.499 62.677 63.200 -0.041 0.000 0.784 271 S HN 0.407 nan 8.310 nan 0.000 0.499 272 Q N 2.382 122.039 119.800 -0.239 0.000 2.084 272 Q HA 0.100 4.440 4.340 0.000 0.000 0.202 272 Q C 2.174 178.094 176.000 -0.133 0.000 0.978 272 Q CA 1.878 57.531 55.803 -0.248 0.000 0.844 272 Q CB -0.959 27.506 28.738 -0.454 0.000 0.898 272 Q HN 0.620 nan 8.270 nan 0.000 0.426 273 A N -0.205 122.550 122.820 -0.109 0.000 1.969 273 A HA -0.145 4.175 4.320 0.000 0.000 0.218 273 A C 1.956 179.515 177.584 -0.042 0.000 1.169 273 A CA 1.597 53.599 52.037 -0.058 0.000 0.635 273 A CB -0.480 18.497 19.000 -0.039 0.000 0.810 273 A HN 0.412 nan 8.150 nan 0.000 0.445 274 M N -0.406 119.169 119.600 -0.042 0.000 2.159 274 M HA -0.096 4.384 4.480 0.000 0.000 0.263 274 M C 2.139 178.422 176.300 -0.028 0.000 1.063 274 M CA 1.223 56.506 55.300 -0.029 0.000 1.110 274 M CB -1.168 31.419 32.600 -0.023 0.000 1.374 274 M HN 0.264 nan 8.290 nan 0.000 0.411 275 V N 0.361 120.252 119.914 -0.038 0.000 2.323 275 V HA -0.220 3.900 4.120 0.000 0.000 0.244 275 V C 1.943 178.025 176.094 -0.021 0.000 1.041 275 V CA 1.619 63.901 62.300 -0.029 0.000 1.025 275 V CB -0.703 31.097 31.823 -0.039 0.000 0.656 275 V HN 0.312 nan 8.190 nan 0.000 0.451 276 D N 0.143 120.527 120.400 -0.026 0.000 2.123 276 D HA -0.202 4.438 4.640 0.000 0.000 0.196 276 D C 2.018 178.312 176.300 -0.011 0.000 0.992 276 D CA 1.677 55.666 54.000 -0.017 0.000 0.833 276 D CB -0.503 40.284 40.800 -0.021 0.000 0.954 276 D HN 0.553 nan 8.370 nan 0.000 0.455 277 N N -0.018 118.673 118.700 -0.015 0.000 2.094 277 N HA -0.131 4.609 4.740 0.000 0.000 0.191 277 N C 1.836 177.347 175.510 0.000 0.000 1.023 277 N CA 0.602 53.644 53.050 -0.013 0.000 0.857 277 N CB -0.014 38.461 38.487 -0.021 0.000 1.013 277 N HN 0.082 nan 8.380 nan 0.000 0.426 278 L N -0.155 121.069 121.223 0.003 0.000 2.291 278 L HA 0.037 4.377 4.340 0.000 0.000 0.214 278 L C 2.334 179.216 176.870 0.020 0.000 1.120 278 L CA 0.503 55.352 54.840 0.015 0.000 0.799 278 L CB -0.264 41.801 42.059 0.011 0.000 0.925 278 L HN 0.229 nan 8.230 nan 0.000 0.446 279 A N -0.003 122.825 122.820 0.013 0.000 2.066 279 A HA 0.071 4.391 4.320 0.000 0.000 0.218 279 A C 1.207 178.804 177.584 0.022 0.000 1.157 279 A CA 0.242 52.288 52.037 0.015 0.000 0.670 279 A CB -0.414 18.591 19.000 0.009 0.000 0.804 279 A HN 0.238 nan 8.150 nan 0.000 0.453 280 L N -1.265 119.972 121.223 0.023 0.000 2.461 280 L HA 0.221 4.561 4.340 0.000 0.000 0.272 280 L C 2.284 179.186 176.870 0.054 0.000 1.197 280 L CA -0.173 54.685 54.840 0.031 0.000 0.836 280 L CB 0.196 42.268 42.059 0.021 0.000 1.105 280 L HN 0.481 nan 8.230 nan 0.000 0.477 281 R N 1.855 122.392 120.500 0.061 0.000 2.080 281 R HA -0.186 4.154 4.340 0.000 0.000 0.236 281 R C 1.531 177.911 176.300 0.133 0.000 1.137 281 R CA 2.242 58.390 56.100 0.080 0.000 0.943 281 R CB -1.403 28.941 30.300 0.074 0.000 0.846 281 R HN 0.808 nan 8.270 nan 0.000 0.431 282 D N -0.353 120.155 120.400 0.180 0.000 2.221 282 D HA -0.081 4.559 4.640 0.000 0.000 0.204 282 D C 2.103 178.600 176.300 0.329 0.000 0.982 282 D CA 1.504 55.715 54.000 0.351 0.000 0.857 282 D CB -0.715 40.236 40.800 0.252 0.000 0.934 282 D HN 0.599 nan 8.370 nan 0.000 0.475 283 G N 0.776 109.668 108.800 0.154 0.000 2.480 283 G HA2 -0.284 3.676 3.960 0.000 0.000 0.216 283 G HA3 -0.284 3.676 3.960 0.000 0.000 0.216 283 G C 1.554 176.536 174.900 0.136 0.000 1.200 283 G CA 0.591 45.759 45.100 0.114 0.000 0.782 283 G HN 0.179 nan 8.290 nan 0.000 0.554 284 Q N 0.210 120.076 119.800 0.110 0.000 2.119 284 Q HA -0.011 4.329 4.340 0.000 0.000 0.201 284 Q C 2.761 178.820 176.000 0.099 0.000 0.972 284 Q CA 1.748 57.605 55.803 0.091 0.000 0.847 284 Q CB -1.024 27.752 28.738 0.064 0.000 0.903 284 Q HN 0.681 nan 8.270 nan 0.000 0.433 285 E N 0.616 120.885 120.200 0.116 0.000 2.333 285 E HA -0.098 4.252 4.350 0.000 0.000 0.200 285 E C 1.871 178.465 176.600 -0.010 0.000 1.010 285 E CA 1.469 57.895 56.400 0.044 0.000 0.841 285 E CB -0.691 29.031 29.700 0.037 0.000 0.757 285 E HN 0.552 nan 8.360 nan 0.000 0.508 286 G N -0.917 107.963 108.800 0.133 0.000 2.748 286 G HA2 0.221 4.181 3.960 0.000 0.000 0.204 286 G HA3 0.221 4.181 3.960 0.000 0.000 0.204 286 G C 1.706 176.714 174.900 0.179 0.000 1.095 286 G CA 0.435 45.632 45.100 0.162 0.000 0.775 286 G HN 0.419 nan 8.290 nan 0.000 0.531 287 I N 1.188 121.853 120.570 0.158 0.000 2.113 287 I HA -0.180 3.990 4.170 0.000 0.000 0.238 287 I C 2.976 179.207 176.117 0.189 0.000 1.070 287 I CA 1.550 62.946 61.300 0.160 0.000 1.332 287 I CB -0.389 37.676 38.000 0.108 0.000 1.044 287 I HN 0.058 nan 8.210 nan 0.000 0.402 288 T N 0.740 115.361 114.554 0.112 0.000 2.622 288 T HA -0.238 4.112 4.350 0.000 0.000 0.266 288 T C 1.998 176.729 174.700 0.053 0.000 1.047 288 T CA 1.721 63.863 62.100 0.069 0.000 1.159 288 T CB -0.460 68.429 68.868 0.036 0.000 0.863 288 T HN 0.502 nan 8.240 nan 0.000 0.422 289 A N 0.749 123.591 122.820 0.036 0.000 1.997 289 A HA -0.157 4.163 4.320 0.000 0.000 0.221 289 A C 2.015 179.631 177.584 0.052 0.000 1.172 289 A CA 1.990 54.030 52.037 0.004 0.000 0.645 289 A CB -0.954 18.010 19.000 -0.061 0.000 0.813 289 A HN 0.599 nan 8.150 nan 0.000 0.454 290 F N 0.146 120.088 119.950 -0.013 0.000 2.187 290 F HA 0.034 4.561 4.527 0.000 0.000 0.295 290 F C 1.758 177.557 175.800 -0.002 0.000 1.091 290 F CA 1.352 59.352 58.000 -0.000 0.000 1.308 290 F CB -0.283 38.729 39.000 0.020 0.000 1.030 290 F HN 0.113 nan 8.300 nan 0.000 0.487 291 L N 0.135 121.288 121.223 -0.117 0.000 2.131 291 L HA -0.215 4.125 4.340 0.000 0.000 0.210 291 L C 2.433 179.196 176.870 -0.178 0.000 1.092 291 L CA 1.376 56.100 54.840 -0.192 0.000 0.759 291 L CB -0.858 41.197 42.059 -0.006 0.000 0.903 291 L HN 0.209 nan 8.230 nan 0.000 0.435 292 Q N 0.652 120.385 119.800 -0.112 0.000 2.119 292 Q HA -0.088 4.252 4.340 0.000 0.000 0.201 292 Q C 1.285 177.212 176.000 -0.122 0.000 0.972 292 Q CA 2.140 57.886 55.803 -0.096 0.000 0.847 292 Q CB 0.038 28.740 28.738 -0.060 0.000 0.903 292 Q HN 0.414 nan 8.270 nan 0.000 0.433 293 K N 0.080 120.389 120.400 -0.151 0.000 3.338 293 K HA -0.176 4.144 4.320 0.000 0.000 0.281 293 K C -0.429 176.129 176.600 -0.070 0.000 1.286 293 K CA 1.086 57.295 56.287 -0.129 0.000 0.824 293 K CB -2.850 29.574 32.500 -0.127 0.000 1.480 293 K HN 0.574 nan 8.250 nan 0.000 0.522 294 R N -1.609 118.857 120.500 -0.057 0.000 2.670 294 R HA 0.824 5.164 4.340 0.000 0.000 0.289 294 R C 0.099 176.367 176.300 -0.053 0.000 0.965 294 R CA -0.247 55.822 56.100 -0.053 0.000 0.899 294 R CB 1.519 31.782 30.300 -0.062 0.000 1.173 294 R HN 0.679 nan 8.270 nan 0.000 0.456 295 K N 2.641 123.005 120.400 -0.061 0.000 2.368 295 K HA 0.304 4.624 4.320 0.000 0.000 0.282 295 K C -2.238 174.255 176.600 -0.179 0.000 1.035 295 K CA -1.473 54.763 56.287 -0.084 0.000 0.973 295 K CB -0.308 32.158 32.500 -0.058 0.000 0.957 295 K HN 0.637 nan 8.250 nan 0.000 0.474 296 P HA 0.434 nan 4.420 nan 0.000 0.292 296 P C -0.877 175.962 177.300 -0.768 0.000 1.283 296 P CA -0.719 62.051 63.100 -0.549 0.000 0.835 296 P CB 1.385 32.620 31.700 -0.775 0.000 1.017 297 V N 3.251 122.839 119.914 -0.543 0.000 2.498 297 V HA 0.209 4.329 4.120 0.000 0.000 0.279 297 V C 0.274 176.129 176.094 -0.399 0.000 1.048 297 V CA -0.141 61.915 62.300 -0.406 0.000 0.967 297 V CB 0.249 31.970 31.823 -0.170 0.000 0.988 297 V HN 0.612 nan 8.190 nan 0.000 0.473 298 W N 2.155 123.461 121.300 0.010 0.000 2.600 298 W HA 0.671 5.331 4.660 0.000 0.000 0.517 298 W C 0.506 177.029 176.519 0.008 0.000 1.750 298 W CA -0.455 56.896 57.345 0.009 0.000 1.805 298 W CB 0.749 30.214 29.460 0.009 0.000 2.314 298 W HN 0.485 nan 8.180 nan 0.000 0.726 299 S N 0.000 115.888 115.700 0.314 0.000 2.498 299 S HA 0.000 4.470 4.470 0.000 0.000 0.327 299 S CA 0.000 58.294 58.200 0.158 0.000 1.107 299 S CB 0.000 63.274 63.200 0.123 0.000 0.593 299 S HN 0.000 nan 8.310 nan 0.000 0.517